example_workflow.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# How to use Project RACCOON in a notebook"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "<img src=\"screenshots/asset1.png\"\n",
    "     style=\"float: center; margin-right: 10px;\" />\n",
    "     <p></p>\n",
    "<b> Project RACCOON by Obenauer, Spauszus, et al. @ JGU Mainz 2023 </b>\n",
    "<p></p>\n",
    "Please cite the following references when using Project RACCOON:  \n",
    "\n",
    "[![status](https://joss.theoj.org/papers/a72d0ea4ef2c43b6384a5fff784aa1ba/status.svg)](https://joss.theoj.org/papers/a72d0ea4ef2c43b6384a5fff784aa1ba) \n",
    "\n",
    "</b>\n",
    "\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We can easily create a starting geometry using Project RACCOON in 4 steps. \n",
    "\n",
    "1. Import the `raccoon` module.\n",
    "2. Instantiate the `monomers`.\n",
    "3. Write a sequence and generate a `sequence` object.\n",
    "4. Generate a starting geometry and write it to a `pdb` file.\n",
    "\n",
    "below i will show you how to execute these steps in a python script"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import project_raccoon as rc "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "First we need to create the monomer building block. This can either be done via a custom JSON file \n",
    "\n",
    "```python\n",
    "monomers = rc.Monomers.from_json(filepath)\n",
    "```\n",
    "\n",
    "or using the default file, which is available under `raccoon/src/data/monomers.json`.\n",
    "\n",
    "```python\n",
    "monomers = rc.Monomers.from_file()\n",
    "```\n",
    "\n",
    "Here we will use the standard monomers."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "monomers = rc.Monomers.from_json()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We can use the notebook cell magic ```%%writefile``` to write the sequence directly into a file. A sequence is specified as follows:\n",
    "\n",
    "<p align=\"left\">(abbreviation of the monomer) : (resolution of the monomer) : (0, or 1 if inverted) : (n number of repetitions)</p>\n",
    "<p align=\"left\">...</p>\n",
    "\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Writing seq.txt\n"
     ]
    }
   ],
   "source": [
    "%%writefile seq.txt\n",
    "# Sequence Generation for C2 symmetric linear polymer peptide conjugate according to Otter et. al. 2018\n",
    "# R. Otter, N. A. Henke, C. Berac, T. Bauer, M. Barz, S. Seiffert, P. Besenius, Macromol. Rapid Commun. 2018, 39, 1800459.\n",
    "# https://doi.org/10.1002/marc.201800459\n",
    "ACE:AA:0:1\n",
    "PHE:AA:0:1\n",
    "HIS:AA:0:1\n",
    "PHE:AA:0:1\n",
    "HIS:AA:0:1\n",
    "PHE:AA:0:1\n",
    "CSX:UA:0:1\n",
    "LNK:AA:0:1\n",
    "PEO:UA:0:50\n",
    "LNK:AA:1:1\n",
    "CSX:UA:1:1\n",
    "PHE:AA:1:1\n",
    "HIS:AA:1:1\n",
    "PHE:AA:1:1\n",
    "HIS:AA:1:1\n",
    "PHE:AA:1:1\n",
    "ACE:AA:0:1"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Sequences can be generated from a file as shown below. It returns an NamendTuple\n",
    "\n",
    "```python\n",
    "Sequence = NamedTuple('Sequence', [('index', List[int]), ('inverted', List[bool]), ('reps', List[int])])\n",
    "```\n",
    "\n",
    ", which ist used as container for the Sequence. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "seq = rc.generate_sequence(monomers, \"seq.txt\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "PDB files can be generated from sequence files as shown below. If the geometry generation takes too long, changing the self-avoidant random walk treshhold *trr* can help."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
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-1.427  1.949   6.243     1.0    0.0           C\\nATOM   18   HB1  PHE A  2     0.290   0.261   7.588     1.0    0.0           H\\nATOM   19   HB2  PHE A  2     0.850   0.498   5.935     1.0    0.0           H\\nATOM   20   HA   PHE A  2     1.444   -1.672  6.804     1.0    0.0           H\\nATOM   21   H    PHE A  2     0.138   -3.017  5.061     1.0    0.0           H\\nATOM   22   HD2  PHE A  2     -0.584  2.572   6.527     1.0    0.0           H\\nATOM   23   HE2  PHE A  2     -2.778  3.610   6.030     1.0    0.0           H\\nATOM   24   HZ   PHE A  2     -4.717  2.177   5.408     1.0    0.0           H\\nATOM   25   HE1  PHE A  2     -4.419  -0.295  5.270     1.0    0.0           H\\nATOM   26   HD1  PHE A  2     -2.233  -1.312  5.753     1.0    0.0           H\\nATOM   27   N    HIS A  3     -5.163  -3.085  12.568    1.0    0.0           N\\nATOM   28   CA   HIS A  3     -5.326  -1.954  11.617    1.0    0.0           C\\nATOM   29   C    HIS A  3     -4.222  -1.992  10.620    1.0    0.0           C\\nATOM   30   O    HIS A  3     -3.870  -3.046  10.226    1.0    0.0           O\\nATOM   31   CB   HIS A  3     -5.188  -0.545  12.282    1.0    0.0           C\\nATOM   32   CG   HIS A  3     -5.877  0.624   11.651    1.0    0.0           C\\nATOM   33   ND1  HIS A  3     -5.469  1.398   10.597    1.0    0.0           N\\nATOM   34   CE1  HIS A  3     -6.438  2.321   10.350    1.0    0.0           C\\nATOM   35   NE2  HIS A  3     -7.445  2.203   11.190    1.0    0.0           N\\nATOM   36   CD2  HIS A  3     -7.100  1.150   12.006    1.0    0.0           C\\nATOM   37   H    HIS A  3     -4.567  -3.553  11.874    1.0    0.0           H\\nATOM   38   HB1  HIS A  3     -4.115  -0.308  12.324    1.0    0.0           H\\nATOM   39   HD1  HIS A  3     -4.580  1.231   10.117    1.0    0.0           H\\nATOM   40   HE1  HIS A  3     -6.350  3.044   9.553     1.0    0.0           H\\nATOM   41   HD2  HIS A  3     -7.748  0.827   12.809    1.0    0.0           H\\nATOM   42   HB2  HIS A  3     -5.495  -0.649  13.332    1.0    0.0           H\\nATOM   43   HA   HIS A  3     -6.335  -2.059  11.193    1.0    0.0           H\\nATOM   44   N    PHE A  4     -0.592  -2.033  16.252    1.0    0.0           N\\nATOM   45   CA   PHE A  4     -0.570  -1.563  17.651    1.0    0.0           C\\nATOM   46   C    PHE A  4     -1.416  -2.402  18.549    1.0    0.0           C\\nATOM   47   O    PHE A  4     -2.169  -3.155  19.430    1.0    0.0           O\\nATOM   48   CB   PHE A  4     -0.881  -0.044  17.765    1.0    0.0           C\\nATOM   49   CG   PHE A  4     -2.238  0.544   17.396    1.0    0.0           C\\nATOM   50   CD1  PHE A  4     -3.335  -0.239  17.029    1.0    0.0           C\\nATOM   51   CE1  PHE A  4     -4.575  0.341   16.753    1.0    0.0           C\\nATOM   52   CZ   PHE A  4     -4.735  1.722   16.833    1.0    0.0           C\\nATOM   53   CE2  PHE A  4     -3.651  2.523   17.183    1.0    0.0           C\\nATOM   54   CD2  PHE A  4     -2.413  1.938   17.463    1.0    0.0           C\\nATOM   55   HB1  PHE A  4     -0.696  0.250   18.808    1.0    0.0           H\\nATOM   56   HB2  PHE A  4     -0.136  0.487   17.155    1.0    0.0           H\\nATOM   57   HA   PHE A  4     0.458   -1.683  18.024    1.0    0.0           H\\nATOM   58   H    PHE A  4     -0.848  -3.028  16.281    1.0    0.0           H\\nATOM   59   HD2  PHE A  4     -1.570  2.561   17.747    1.0    0.0           H\\nATOM   60   HE2  PHE A  4     -3.764  3.599   17.250    1.0    0.0           H\\nATOM   61   HZ   PHE A  4     -5.703  2.166   16.628    1.0    0.0           H\\nATOM   62   HE1  PHE A  4     -5.405  -0.306  16.490    1.0    0.0           H\\nATOM   63   HD1  PHE A  4     -3.219  -1.323  16.973    1.0    0.0           H\\nATOM   64   N    HIS A  5     -6.056  -4.040  24.950    1.0    0.0           N\\nATOM   65   CA   HIS A  5     -6.219  -2.909  23.999    1.0    0.0           C\\nATOM   66   C    HIS A  5     -5.115  -2.947  23.002    1.0    0.0           C\\nATOM   67   O    HIS A  5     -4.763  -4.001  22.608    1.0    0.0           O\\nATOM   68   CB   HIS A  5     -6.081  -1.500  24.664    1.0    0.0           C\\nATOM   69   CG   HIS A  5     -6.770  -0.331  24.033    1.0    0.0           C\\nATOM   70   ND1  HIS A  5     -6.362  0.443   22.979    1.0    0.0           N\\nATOM   71   CE1  HIS A  5     -7.331  1.366   22.732    1.0    0.0           C\\nATOM   72   NE2  HIS A  5     -8.338  1.248   23.572    1.0    0.0           N\\nATOM   73   CD2  HIS A  5     -7.993  0.195   24.388    1.0    0.0           C\\nATOM   74   H    HIS A  5     -5.460  -4.508  24.256    1.0    0.0           H\\nATOM   75   HB1  HIS A  5     -5.008  -1.263  24.706    1.0    0.0           H\\nATOM   76   HD1  HIS A  5     -5.473  0.276   22.499    1.0    0.0           H\\nATOM   77   HE1  HIS A  5     -7.243  2.089   21.935    1.0    0.0           H\\nATOM   78   HD2  HIS A  5     -8.641  -0.128  25.191    1.0    0.0           H\\nATOM   79   HB2  HIS A  5     -6.388  -1.604  25.714    1.0    0.0           H\\nATOM   80   HA   HIS A  5     -7.228  -3.014  23.575    1.0    0.0           H\\nATOM   81   N    PHE A  6     -1.791  -1.740  29.026    1.0    0.0           N\\nATOM   82   CA   PHE A  6     -1.769  -1.270  30.425    1.0    0.0           C\\nATOM   83   C    PHE A  6     -2.615  -2.109  31.323    1.0    0.0           C\\nATOM   84   O    PHE A  6     -3.368  -2.862  32.204    1.0    0.0           O\\nATOM   85   CB   PHE A  6     -2.080  0.249   30.539    1.0    0.0           C\\nATOM   86   CG   PHE A  6     -3.437  0.837   30.170    1.0    0.0           C\\nATOM   87   CD1  PHE A  6     -4.534  0.054   29.803    1.0    0.0           C\\nATOM   88   CE1  PHE A  6     -5.774  0.634   29.527    1.0    0.0           C\\nATOM   89   CZ   PHE A  6     -5.934  2.015   29.607    1.0    0.0           C\\nATOM   90   CE2  PHE A  6     -4.850  2.816   29.957    1.0    0.0           C\\nATOM   91   CD2  PHE A  6     -3.612  2.231   30.237    1.0    0.0           C\\nATOM   92   HB1  PHE A  6     -1.895  0.543   31.582    1.0    0.0           H\\nATOM   93   HB2  PHE A  6     -1.335  0.780   29.929    1.0    0.0           H\\nATOM   94   HA   PHE A  6     -0.741  -1.390  30.798    1.0    0.0           H\\nATOM   95   H    PHE A  6     -2.047  -2.735  29.055    1.0    0.0           H\\nATOM   96   HD2  PHE A  6     -2.769  2.854   30.521    1.0    0.0           H\\nATOM   97   HE2  PHE A  6     -4.963  3.892   30.024    1.0    0.0           H\\nATOM   98   HZ   PHE A  6     -6.902  2.459   29.402    1.0    0.0           H\\nATOM   99   HE1  PHE A  6     -6.604  -0.013  29.264    1.0    0.0           H\\nATOM   100  HD1  PHE A  6     -4.418  -1.030  29.747    1.0    0.0           H\\nATOM   101  N    CSX A  7     -7.332  1.682   33.764    1.0    0.0           N\\nATOM   102  CF   CSX A  7     -5.972  2.216   33.795    1.0    0.0           C\\nATOM   103  CE   CSX A  7     -4.929  1.106   34.003    1.0    0.0           C\\nATOM   104  CD   CSX A  7     -3.504  1.676   33.983    1.0    0.0           C\\nATOM   105  CC   CSX A  7     -2.427  0.602   34.198    1.0    0.0           C\\nATOM   106  CB   CSX A  7     -1.025  1.215   34.116    1.0    0.0           C\\nATOM   107  C    CSX A  7     0.046   0.230   34.366    1.0    0.0           C\\nATOM   108  O    CSX A  7     1.069   -0.654  34.594    1.0    0.0           O\\nATOM   109  HN   CSX A  7     -7.554  1.312   34.695    1.0    0.0           H\\nATOM   110  NB   LNK A  8     -5.028  1.669   40.740    1.0    0.0           N\\nATOM   111  CB   LNK A  8     -3.798  2.348   41.127    1.0    0.0           C\\nATOM   112  C    LNK A  8     -2.545  1.470   41.184    1.0    0.0           C\\nATOM   113  NA   LNK A  8     -1.392  2.233   41.048    1.0    0.0           N\\nATOM   114  OXT  LNK A  8     -2.507  0.262   41.398    1.0    0.0           O\\nATOM   115  HNA  LNK A  8     -1.527  3.229   41.142    1.0    0.0           H\\nATOM   116  HNB  LNK A  8     -5.102  0.809   41.299    1.0    0.0           H\\nATOM   117  HB1  LNK A  8     -3.611  3.171   40.426    1.0    0.0           H\\nATOM   118  HB2  LNK A  8     -3.905  2.802   42.120    1.0    0.0           H\\nATOM   119  CD   LNK A  8     -0.092  1.637   41.255    1.0    0.0           C\\nATOM   120  CE   LNK A  8     1.046   2.625   41.018    1.0    0.0           C\\nATOM   121  HD1  LNK A  8     0.010   0.773   40.588    1.0    0.0           H\\nATOM   122  HD2  LNK A  8     -0.048  1.246   42.278    1.0    0.0           H\\nATOM   123  HE1  LNK A  8     0.957   3.478   41.700    1.0    0.0           H\\nATOM   124  HE2  LNK A  8     1.022   3.003   39.991    1.0    0.0           H\\nATOM   125  O    LNK A  8     2.308   2.004   41.245    1.0    0.0           O\\nATOM   126  CA   PEO A  9     -2.412  2.202   42.249    1.0    0.0           C\\nATOM   127  CB   PEO A  9     -2.502  2.203   43.729    1.0    0.0           C\\nATOM   128  O    PEO A  9     -3.672  2.713   43.979    1.0    0.0           O\\nATOM   129  CA   PEO A  10    -1.549  1.272   43.579    1.0    0.0           C\\nATOM   130  CB   PEO A  10    -1.639  1.273   45.059    1.0    0.0           C\\nATOM   131  O    PEO A  10    -2.809  1.783   45.309    1.0    0.0           O\\nATOM   132  CA   PEO A  11    -1.094  2.066   44.692    1.0    0.0           C\\nATOM   133  CB   PEO A  11    -1.184  2.067   46.172    1.0    0.0           C\\nATOM   134  O    PEO A  11    -2.354  2.577   46.422    1.0    0.0           O\\nATOM   135  CA   PEO A  12    -1.687  2.874   44.135    1.0    0.0           C\\nATOM   136  CB   PEO A  12    -1.777  2.875   45.615    1.0    0.0           C\\nATOM   137  O    PEO A  12    -2.947  3.385   45.865    1.0    0.0           O\\nATOM   138  CA   PEO A  13    -1.182  3.651   45.186    1.0    0.0           C\\nATOM   139  CB   PEO A  13    -1.272  3.652   46.666    1.0    0.0           C\\nATOM   140  O    PEO A  13    -2.442  4.162   46.916    1.0    0.0           O\\nATOM   141  CA   PEO A  14    -0.468  4.535   45.621    1.0    0.0           C\\nATOM   142  CB   PEO A  14    -0.558  4.536   47.101    1.0    0.0           C\\nATOM   143  O    PEO A  14    -1.728  5.046   47.351    1.0    0.0           O\\nATOM   144  CA   PEO A  15    -1.132  5.517   45.043    1.0    0.0           C\\nATOM   145  CB   PEO A  15    -1.222  5.518   46.523    1.0    0.0           C\\nATOM   146  O    PEO A  15    -2.392  6.028   46.773    1.0    0.0           O\\nATOM   147  CA   PEO A  16    -0.234  5.872   45.431    1.0    0.0           C\\nATOM   148  CB   PEO A  16    -0.324  5.873   46.911    1.0    0.0           C\\nATOM   149  O    PEO A  16    -1.494  6.383   47.161    1.0    0.0           O\\nATOM   150  CA   PEO A  17    -0.832  6.840   44.882    1.0    0.0           C\\nATOM   151  CB   PEO A  17    -0.922  6.841   46.362    1.0    0.0           C\\nATOM   152  O    PEO A  17    -2.092  7.351   46.612    1.0    0.0           O\\nATOM   153  CA   PEO A  18    -0.029  7.667   46.339    1.0    0.0           C\\nATOM   154  CB   PEO A  18    -0.119  7.668   47.819    1.0    0.0           C\\nATOM   155  O    PEO A  18    -1.289  8.178   48.069    1.0    0.0           O\\nATOM   156  CA   PEO A  19    0.247   8.665   45.654    1.0    0.0           C\\nATOM   157  CB   PEO A  19    0.157   8.666   47.134    1.0    0.0           C\\nATOM   158  O    PEO A  19    -1.013  9.176   47.384    1.0    0.0           O\\nATOM   159  CA   PEO A  20    -0.636  8.403   44.308    1.0    0.0           C\\nATOM   160  CB   PEO A  20    -0.726  8.404   45.788    1.0    0.0           C\\nATOM   161  O    PEO A  20    -1.896  8.914   46.038    1.0    0.0           O\\nATOM   162  CA   PEO A  21    -0.217  9.235   44.863    1.0    0.0           C\\nATOM   163  CB   PEO A  21    -0.307  9.236   46.343    1.0    0.0           C\\nATOM   164  O    PEO A  21    -1.477  9.746   46.593    1.0    0.0           O\\nATOM   165  CA   PEO A  22    -0.017  10.210  44.158    1.0    0.0           C\\nATOM   166  CB   PEO A  22    -0.107  10.211  45.638    1.0    0.0           C\\nATOM   167  O    PEO A  22    -1.277  10.721  45.888    1.0    0.0           O\\nATOM   168  CA   PEO A  23    0.346   11.202  43.695    1.0    0.0           C\\nATOM   169  CB   PEO A  23    0.256   11.203  45.175    1.0    0.0           C\\nATOM   170  O    PEO A  23    -0.914  11.713  45.425    1.0    0.0           O\\nATOM   171  CA   PEO A  24    1.240   11.989  45.129    1.0    0.0           C\\nATOM   172  CB   PEO A  24    1.150   11.990  46.609    1.0    0.0           C\\nATOM   173  O    PEO A  24    -0.020  12.500  46.859    1.0    0.0           O\\nATOM   174  CA   PEO A  25    2.103   11.641  46.275    1.0    0.0           C\\nATOM   175  CB   PEO A  25    2.013   11.642  47.755    1.0    0.0           C\\nATOM   176  O    PEO A  25    0.843   12.152  48.005    1.0    0.0           O\\nATOM   177  CA   PEO A  26    2.067   10.664  45.601    1.0    0.0           C\\nATOM   178  CB   PEO A  26    1.977   10.665  47.081    1.0    0.0           C\\nATOM   179  O    PEO A  26    0.807   11.175  47.331    1.0    0.0           O\\nATOM   180  CA   PEO A  27    1.069   10.413  46.725    1.0    0.0           C\\nATOM   181  CB   PEO A  27    0.979   10.414  48.205    1.0    0.0           C\\nATOM   182  O    PEO A  27    -0.191  10.924  48.455    1.0    0.0           O\\nATOM   183  CA   PEO A  28    2.001   10.490  48.148    1.0    0.0           C\\nATOM   184  CB   PEO A  28    1.911   10.491  49.628    1.0    0.0           C\\nATOM   185  O    PEO A  28    0.741   11.001  49.878    1.0    0.0           O\\nATOM   186  CA   PEO A  29    2.959   11.400  47.532    1.0    0.0           C\\nATOM   187  CB   PEO A  29    2.869   11.401  49.012    1.0    0.0           C\\nATOM   188  O    PEO A  29    1.699   11.911  49.262    1.0    0.0           O\\nATOM   189  CA   PEO A  30    2.928   12.395  47.003    1.0    0.0           C\\nATOM   190  CB   PEO A  30    2.838   12.396  48.483    1.0    0.0           C\\nATOM   191  O    PEO A  30    1.668   12.906  48.733    1.0    0.0           O\\nATOM   192  CA   PEO A  31    3.870   12.654  46.082    1.0    0.0           C\\nATOM   193  CB   PEO A  31    3.780   12.655  47.562    1.0    0.0           C\\nATOM   194  O    PEO A  31    2.610   13.165  47.812    1.0    0.0           O\\nATOM   195  CA   PEO A  32    4.731   13.430  47.386    1.0    0.0           C\\nATOM   196  CB   PEO A  32    4.641   13.431  48.866    1.0    0.0           C\\nATOM   197  O    PEO A  32    3.471   13.941  49.116    1.0    0.0           O\\nATOM   198  CA   PEO A  33    4.999   14.418  46.865    1.0    0.0           C\\nATOM   199  CB   PEO A  33    4.909   14.419  48.345    1.0    0.0           C\\nATOM   200  O    PEO A  33    3.739   14.929  48.595    1.0    0.0           O\\nATOM   201  CA   PEO A  34    5.988   14.550  48.052    1.0    0.0           C\\nATOM   202  CB   PEO A  34    5.898   14.551  49.532    1.0    0.0           C\\nATOM   203  O    PEO A  34    4.728   15.061  49.782    1.0    0.0           O\\nATOM   204  CA   PEO A  35    6.607   15.187  47.546    1.0    0.0           C\\nATOM   205  CB   PEO A  35    6.517   15.188  49.026    1.0    0.0           C\\nATOM   206  O    PEO A  35    5.347   15.698  49.276    1.0    0.0           O\\nATOM   207  CA   PEO A  36    7.515   15.231  48.941    1.0    0.0           C\\nATOM   208  CB   PEO A  36    7.425   15.232  50.421    1.0    0.0           C\\nATOM   209  O    PEO A  36    6.255   15.742  50.671    1.0    0.0           O\\nATOM   210  CA   PEO A  37    8.297   14.921  49.611    1.0    0.0           C\\nATOM   211  CB   PEO A  37    8.207   14.922  51.091    1.0    0.0           C\\nATOM   212  O    PEO A  37    7.037   15.432  51.341    1.0    0.0           O\\nATOM   213  CA   PEO A  38    8.889   15.724  50.723    1.0    0.0           C\\nATOM   214  CB   PEO A  38    8.799   15.725  52.203    1.0    0.0           C\\nATOM   215  O    PEO A  38    7.629   16.235  52.453    1.0    0.0           O\\nATOM   216  CA   PEO A  39    8.761   16.670  49.739    1.0    0.0           C\\nATOM   217  CB   PEO A  39    8.671   16.671  51.219    1.0    0.0           C\\nATOM   218  O    PEO A  39    7.501   17.181  51.469    1.0    0.0           O\\nATOM   219  CA   PEO A  40    9.576   17.576  49.753    1.0    0.0           C\\nATOM   220  CB   PEO A  40    9.486   17.577  51.233    1.0    0.0           C\\nATOM   221  O    PEO A  40    8.316   18.087  51.483    1.0    0.0           O\\nATOM   222  CA   PEO A  41    10.331  17.881  50.483    1.0    0.0           C\\nATOM   223  CB   PEO A  41    10.241  17.882  51.963    1.0    0.0           C\\nATOM   224  O    PEO A  41    9.071   18.392  52.213    1.0    0.0           O\\nATOM   225  CA   PEO A  42    10.509  18.854  51.248    1.0    0.0           C\\nATOM   226  CB   PEO A  42    10.419  18.855  52.728    1.0    0.0           C\\nATOM   227  O    PEO A  42    9.249   19.365  52.978    1.0    0.0           O\\nATOM   228  CA   PEO A  43    10.230  19.778  51.923    1.0    0.0           C\\nATOM   229  CB   PEO A  43    10.140  19.779  53.403    1.0    0.0           C\\nATOM   230  O    PEO A  43    8.970   20.289  53.653    1.0    0.0           O\\nATOM   231  CA   PEO A  44    10.429  20.725  50.995    1.0    0.0           C\\nATOM   232  CB   PEO A  44    10.339  20.726  52.475    1.0    0.0           C\\nATOM   233  O    PEO A  44    9.169   21.236  52.725    1.0    0.0           O\\nATOM   234  CA   PEO A  45    11.281  21.637  51.666    1.0    0.0           C\\nATOM   235  CB   PEO A  45    11.191  21.638  53.146    1.0    0.0           C\\nATOM   236  O    PEO A  45    10.021  22.148  53.396    1.0    0.0           O\\nATOM   237  CA   PEO A  46    12.216  22.569  50.757    1.0    0.0           C\\nATOM   238  CB   PEO A  46    12.126  22.570  52.237    1.0    0.0           C\\nATOM   239  O    PEO A  46    10.956  23.080  52.487    1.0    0.0           O\\nATOM   240  CA   PEO A  47    12.867  23.335  51.342    1.0    0.0           C\\nATOM   241  CB   PEO A  47    12.777  23.336  52.822    1.0    0.0           C\\nATOM   242  O    PEO A  47    11.607  23.846  53.072    1.0    0.0           O\\nATOM   243  CA   PEO A  48    13.027  24.052  52.031    1.0    0.0           C\\nATOM   244  CB   PEO A  48    12.937  24.053  53.511    1.0    0.0           C\\nATOM   245  O    PEO A  48    11.767  24.563  53.761    1.0    0.0           O\\nATOM   246  CA   PEO A  49    13.828  24.107  52.924    1.0    0.0           C\\nATOM   247  CB   PEO A  49    13.738  24.108  54.404    1.0    0.0           C\\nATOM   248  O    PEO A  49    12.568  24.618  54.654    1.0    0.0           O\\nATOM   249  CA   PEO A  50    14.049  25.087  53.167    1.0    0.0           C\\nATOM   250  CB   PEO A  50    13.959  25.088  54.647    1.0    0.0           C\\nATOM   251  O    PEO A  50    12.789  25.598  54.897    1.0    0.0           O\\nATOM   252  CA   PEO A  51    15.030  26.079  51.965    1.0    0.0           C\\nATOM   253  CB   PEO A  51    14.940  26.080  53.445    1.0    0.0           C\\nATOM   254  O    PEO A  51    13.770  26.590  53.695    1.0    0.0           O\\nATOM   255  CA   PEO A  52    16.006  26.297  53.330    1.0    0.0           C\\nATOM   256  CB   PEO A  52    15.916  26.298  54.810    1.0    0.0           C\\nATOM   257  O    PEO A  52    14.746  26.808  55.060    1.0    0.0           O\\nATOM   258  CA   PEO A  53    16.497  27.287  53.371    1.0    0.0           C\\nATOM   259  CB   PEO A  53    16.407  27.288  54.851    1.0    0.0           C\\nATOM   260  O    PEO A  53    15.237  27.798  55.101    1.0    0.0           O\\nATOM   261  CA   PEO A  54    17.391  28.114  52.891    1.0    0.0           C\\nATOM   262  CB   PEO A  54    17.301  28.115  54.371    1.0    0.0           C\\nATOM   263  O    PEO A  54    16.131  28.625  54.621    1.0    0.0           O\\nATOM   264  CA   PEO A  55    17.825  28.862  52.346    1.0    0.0           C\\nATOM   265  CB   PEO A  55    17.735  28.863  53.826    1.0    0.0           C\\nATOM   266  O    PEO A  55    16.565  29.373  54.076    1.0    0.0           O\\nATOM   267  CA   PEO A  56    17.512  29.800  50.928    1.0    0.0           C\\nATOM   268  CB   PEO A  56    17.422  29.801  52.408    1.0    0.0           C\\nATOM   269  O    PEO A  56    16.252  30.311  52.658    1.0    0.0           O\\nATOM   270  CA   PEO A  57    18.322  30.139  52.018    1.0    0.0           C\\nATOM   271  CB   PEO A  57    18.232  30.140  53.498    1.0    0.0           C\\nATOM   272  O    PEO A  57    17.062  30.650  53.748    1.0    0.0           O\\nATOM   273  CA   PEO A  58    17.956  30.982  52.798    1.0    0.0           C\\nATOM   274  CB   PEO A  58    17.866  30.983  54.278    1.0    0.0           C\\nATOM   275  O    PEO A  58    16.696  31.493  54.528    1.0    0.0           O\\nATOM   276  NB   LNK A  59    15.232  32.360  50.400    1.0    0.0           N\\nATOM   277  CB   LNK A  59    16.462  33.039  50.787    1.0    0.0           C\\nATOM   278  C    LNK A  59    17.715  32.161  50.844    1.0    0.0           C\\nATOM   279  NA   LNK A  59    18.868  32.924  50.708    1.0    0.0           N\\nATOM   280  OXT  LNK A  59    17.753  30.953  51.058    1.0    0.0           O\\nATOM   281  HNA  LNK A  59    18.733  33.920  50.802    1.0    0.0           H\\nATOM   282  HNB  LNK A  59    15.158  31.500  50.959    1.0    0.0           H\\nATOM   283  HB1  LNK A  59    16.649  33.862  50.086    1.0    0.0           H\\nATOM   284  HB2  LNK A  59    16.355  33.493  51.780    1.0    0.0           H\\nATOM   285  CD   LNK A  59    20.168  32.328  50.915    1.0    0.0           C\\nATOM   286  CE   LNK A  59    21.306  33.316  50.678    1.0    0.0           C\\nATOM   287  HD1  LNK A  59    20.270  31.464  50.248    1.0    0.0           H\\nATOM   288  HD2  LNK A  59    20.212  31.937  51.938    1.0    0.0           H\\nATOM   289  HE1  LNK A  59    21.217  34.169  51.360    1.0    0.0           H\\nATOM   290  HE2  LNK A  59    21.282  33.694  49.651    1.0    0.0           H\\nATOM   291  O    LNK A  59    22.568  32.695  50.905    1.0    0.0           O\\nATOM   292  N    CSX A  60    12.919  33.716  53.538    1.0    0.0           N\\nATOM   293  CF   CSX A  60    14.279  34.250  53.569    1.0    0.0           C\\nATOM   294  CE   CSX A  60    15.322  33.140  53.777    1.0    0.0           C\\nATOM   295  CD   CSX A  60    16.747  33.710  53.757    1.0    0.0           C\\nATOM   296  CC   CSX A  60    17.824  32.636  53.972    1.0    0.0           C\\nATOM   297  CB   CSX A  60    19.226  33.249  53.890    1.0    0.0           C\\nATOM   298  C    CSX A  60    20.297  32.264  54.140    1.0    0.0           C\\nATOM   299  O    CSX A  60    21.320  31.380  54.368    1.0    0.0           O\\nATOM   300  HN   CSX A  60    12.697  33.346  54.469    1.0    0.0           H\\nATOM   301  N    PHE A  61    18.484  30.429  59.493    1.0    0.0           N\\nATOM   302  CA   PHE A  61    18.506  30.899  60.892    1.0    0.0           C\\nATOM   303  C    PHE A  61    17.660  30.060  61.790    1.0    0.0           C\\nATOM   304  O    PHE A  61    16.907  29.307  62.671    1.0    0.0           O\\nATOM   305  CB   PHE A  61    18.195  32.418  61.006    1.0    0.0           C\\nATOM   306  CG   PHE A  61    16.838  33.006  60.637    1.0    0.0           C\\nATOM   307  CD1  PHE A  61    15.741  32.223  60.270    1.0    0.0           C\\nATOM   308  CE1  PHE A  61    14.501  32.803  59.994    1.0    0.0           C\\nATOM   309  CZ   PHE A  61    14.341  34.184  60.074    1.0    0.0           C\\nATOM   310  CE2  PHE A  61    15.425  34.985  60.424    1.0    0.0           C\\nATOM   311  CD2  PHE A  61    16.663  34.400  60.704    1.0    0.0           C\\nATOM   312  HB1  PHE A  61    18.380  32.712  62.049    1.0    0.0           H\\nATOM   313  HB2  PHE A  61    18.940  32.949  60.396    1.0    0.0           H\\nATOM   314  HA   PHE A  61    19.534  30.779  61.265    1.0    0.0           H\\nATOM   315  H    PHE A  61    18.228  29.434  59.522    1.0    0.0           H\\nATOM   316  HD2  PHE A  61    17.506  35.023  60.988    1.0    0.0           H\\nATOM   317  HE2  PHE A  61    15.312  36.061  60.491    1.0    0.0           H\\nATOM   318  HZ   PHE A  61    13.373  34.628  59.869    1.0    0.0           H\\nATOM   319  HE1  PHE A  61    13.671  32.156  59.731    1.0    0.0           H\\nATOM   320  HD1  PHE A  61    15.857  31.139  60.214    1.0    0.0           H\\nATOM   321  N    HIS A  62    14.398  28.554  64.548    1.0    0.0           N\\nATOM   322  CA   HIS A  62    14.235  29.685  63.597    1.0    0.0           C\\nATOM   323  C    HIS A  62    15.339  29.647  62.600    1.0    0.0           C\\nATOM   324  O    HIS A  62    15.691  28.593  62.206    1.0    0.0           O\\nATOM   325  CB   HIS A  62    14.373  31.094  64.262    1.0    0.0           C\\nATOM   326  CG   HIS A  62    13.684  32.263  63.631    1.0    0.0           C\\nATOM   327  ND1  HIS A  62    14.092  33.037  62.577    1.0    0.0           N\\nATOM   328  CE1  HIS A  62    13.123  33.960  62.330    1.0    0.0           C\\nATOM   329  NE2  HIS A  62    12.116  33.842  63.170    1.0    0.0           N\\nATOM   330  CD2  HIS A  62    12.461  32.789  63.986    1.0    0.0           C\\nATOM   331  H    HIS A  62    14.994  28.086  63.854    1.0    0.0           H\\nATOM   332  HB1  HIS A  62    15.446  31.331  64.304    1.0    0.0           H\\nATOM   333  HD1  HIS A  62    14.981  32.870  62.097    1.0    0.0           H\\nATOM   334  HE1  HIS A  62    13.211  34.683  61.533    1.0    0.0           H\\nATOM   335  HD2  HIS A  62    11.813  32.466  64.789    1.0    0.0           H\\nATOM   336  HB2  HIS A  62    14.066  30.990  65.312    1.0    0.0           H\\nATOM   337  HA   HIS A  62    13.226  29.580  63.173    1.0    0.0           H\\nATOM   338  N    PHE A  63    19.476  30.994  66.505    1.0    0.0           N\\nATOM   339  CA   PHE A  63    19.498  31.464  67.904    1.0    0.0           C\\nATOM   340  C    PHE A  63    18.652  30.625  68.802    1.0    0.0           C\\nATOM   341  O    PHE A  63    17.899  29.872  69.683    1.0    0.0           O\\nATOM   342  CB   PHE A  63    19.187  32.983  68.018    1.0    0.0           C\\nATOM   343  CG   PHE A  63    17.830  33.571  67.649    1.0    0.0           C\\nATOM   344  CD1  PHE A  63    16.733  32.788  67.282    1.0    0.0           C\\nATOM   345  CE1  PHE A  63    15.493  33.368  67.006    1.0    0.0           C\\nATOM   346  CZ   PHE A  63    15.333  34.749  67.086    1.0    0.0           C\\nATOM   347  CE2  PHE A  63    16.417  35.550  67.436    1.0    0.0           C\\nATOM   348  CD2  PHE A  63    17.655  34.965  67.716    1.0    0.0           C\\nATOM   349  HB1  PHE A  63    19.372  33.277  69.061    1.0    0.0           H\\nATOM   350  HB2  PHE A  63    19.932  33.514  67.408    1.0    0.0           H\\nATOM   351  HA   PHE A  63    20.526  31.344  68.277    1.0    0.0           H\\nATOM   352  H    PHE A  63    19.220  29.999  66.534    1.0    0.0           H\\nATOM   353  HD2  PHE A  63    18.498  35.588  68.000    1.0    0.0           H\\nATOM   354  HE2  PHE A  63    16.304  36.626  67.503    1.0    0.0           H\\nATOM   355  HZ   PHE A  63    14.365  35.193  66.881    1.0    0.0           H\\nATOM   356  HE1  PHE A  63    14.663  32.721  66.743    1.0    0.0           H\\nATOM   357  HD1  PHE A  63    16.849  31.704  67.226    1.0    0.0           H\\nATOM   358  N    HIS A  64    13.712  29.168  76.034    1.0    0.0           N\\nATOM   359  CA   HIS A  64    13.549  30.299  75.083    1.0    0.0           C\\nATOM   360  C    HIS A  64    14.653  30.261  74.086    1.0    0.0           C\\nATOM   361  O    HIS A  64    15.005  29.207  73.692    1.0    0.0           O\\nATOM   362  CB   HIS A  64    13.687  31.708  75.748    1.0    0.0           C\\nATOM   363  CG   HIS A  64    12.998  32.877  75.117    1.0    0.0           C\\nATOM   364  ND1  HIS A  64    13.406  33.651  74.063    1.0    0.0           N\\nATOM   365  CE1  HIS A  64    12.437  34.574  73.816    1.0    0.0           C\\nATOM   366  NE2  HIS A  64    11.430  34.456  74.656    1.0    0.0           N\\nATOM   367  CD2  HIS A  64    11.775  33.403  75.472    1.0    0.0           C\\nATOM   368  H    HIS A  64    14.308  28.700  75.340    1.0    0.0           H\\nATOM   369  HB1  HIS A  64    14.760  31.945  75.790    1.0    0.0           H\\nATOM   370  HD1  HIS A  64    14.295  33.484  73.583    1.0    0.0           H\\nATOM   371  HE1  HIS A  64    12.525  35.297  73.019    1.0    0.0           H\\nATOM   372  HD2  HIS A  64    11.127  33.080  76.275    1.0    0.0           H\\nATOM   373  HB2  HIS A  64    13.380  31.604  76.798    1.0    0.0           H\\nATOM   374  HA   HIS A  64    12.540  30.194  74.659    1.0    0.0           H\\nATOM   375  N    PHE A  65    19.411  30.533  77.791    1.0    0.0           N\\nATOM   376  CA   PHE A  65    19.433  31.003  79.190    1.0    0.0           C\\nATOM   377  C    PHE A  65    18.587  30.164  80.088    1.0    0.0           C\\nATOM   378  O    PHE A  65    17.834  29.411  80.969    1.0    0.0           O\\nATOM   379  CB   PHE A  65    19.122  32.522  79.304    1.0    0.0           C\\nATOM   380  CG   PHE A  65    17.765  33.110  78.935    1.0    0.0           C\\nATOM   381  CD1  PHE A  65    16.668  32.327  78.568    1.0    0.0           C\\nATOM   382  CE1  PHE A  65    15.428  32.907  78.292    1.0    0.0           C\\nATOM   383  CZ   PHE A  65    15.268  34.288  78.372    1.0    0.0           C\\nATOM   384  CE2  PHE A  65    16.352  35.089  78.722    1.0    0.0           C\\nATOM   385  CD2  PHE A  65    17.590  34.504  79.002    1.0    0.0           C\\nATOM   386  HB1  PHE A  65    19.307  32.816  80.347    1.0    0.0           H\\nATOM   387  HB2  PHE A  65    19.867  33.053  78.694    1.0    0.0           H\\nATOM   388  HA   PHE A  65    20.461  30.883  79.563    1.0    0.0           H\\nATOM   389  H    PHE A  65    19.155  29.538  77.820    1.0    0.0           H\\nATOM   390  HD2  PHE A  65    18.433  35.127  79.286    1.0    0.0           H\\nATOM   391  HE2  PHE A  65    16.239  36.165  78.789    1.0    0.0           H\\nATOM   392  HZ   PHE A  65    14.300  34.732  78.167    1.0    0.0           H\\nATOM   393  HE1  PHE A  65    14.598  32.260  78.029    1.0    0.0           H\\nATOM   394  HD1  PHE A  65    16.784  31.243  78.512    1.0    0.0           H\\nATOM   395  CH3  ACE A  66    16.321  30.268  76.725    1.0    0.0           C\\nATOM   396  C    ACE A  66    17.584  31.082  76.566    1.0    0.0           C\\nATOM   397  O    ACE A  66    17.537  32.304  76.470    1.0    0.0           O\\nATOM   398  HH31 ACE A  66    15.570  30.875  77.241    1.0    0.0           H\\nATOM   399  HH32 ACE A  66    15.939  29.990  75.738    1.0    0.0           H\\nATOM   400  HH33 ACE A  66    16.482  29.367  77.326    1.0    0.0           H\\nCONECT 2    9                                                                \\nCONECT 9    7                                                                \\nCONECT 7    29                                                               \\nCONECT 29   27                                                               \\nCONECT 27   46                                                               \\nCONECT 46   44                                                               \\nCONECT 44   66                                                               \\nCONECT 66   64                                                               \\nCONECT 64   83                                                               \\nCONECT 83   81                                                               \\nCONECT 81   107                                                              \\nCONECT 107  101                                                              \\nCONECT 101  125                                                              \\nCONECT 125  110                                                              \\nCONECT 110  128                                                              \\nCONECT 128  126                                                              \\nCONECT 126  131                                                              \\nCONECT 131  129                                                              \\nCONECT 129  134                                                              \\nCONECT 134  132                                                              \\nCONECT 132  137                                                              \\nCONECT 137  135                                                              \\nCONECT 135  140                                                              \\nCONECT 140  138                                                              \\nCONECT 138  143                                                              \\nCONECT 143  141                                                              \\nCONECT 141  146                                                              \\nCONECT 146  144                                                              \\nCONECT 144  149                                                              \\nCONECT 149  147                                                              \\nCONECT 147  152                                                              \\nCONECT 152  150                                                              \\nCONECT 150  155                                                              \\nCONECT 155  153                                                              \\nCONECT 153  158                                                              \\nCONECT 158  156                                                              \\nCONECT 156  161                                                              \\nCONECT 161  159                                                              \\nCONECT 159  164                                                              \\nCONECT 164  162                                                              \\nCONECT 162  167                                                              \\nCONECT 167  165                                                              \\nCONECT 165  170                                                              \\nCONECT 170  168                                                              \\nCONECT 168  173                                                              \\nCONECT 173  171                                                              \\nCONECT 171  176                                                              \\nCONECT 176  174                                                              \\nCONECT 174  179                                                              \\nCONECT 179  177                                                              \\nCONECT 177  182                                                              \\nCONECT 182  180                                                              \\nCONECT 180  185                                                              \\nCONECT 185  183                                                              \\nCONECT 183  188                                                              \\nCONECT 188  186                                                              \\nCONECT 186  191                                                              \\nCONECT 191  189                                                              \\nCONECT 189  194                                                              \\nCONECT 194  192                                                              \\nCONECT 192  197                                                              \\nCONECT 197  195                                                              \\nCONECT 195  200                                                              \\nCONECT 200  198                                                              \\nCONECT 198  203                                                              \\nCONECT 203  201                                                              \\nCONECT 201  206                                                              \\nCONECT 206  204                                                              \\nCONECT 204  209                                                              \\nCONECT 209  207                                                              \\nCONECT 207  212                                                              \\nCONECT 212  210                                                              \\nCONECT 210  215                                                              \\nCONECT 215  213                                                              \\nCONECT 213  218                                                              \\nCONECT 218  216                                                              \\nCONECT 216  221                                                              \\nCONECT 221  219                                                              \\nCONECT 219  224                                                              \\nCONECT 224  222                                                              \\nCONECT 222  227                                                              \\nCONECT 227  225                                                              \\nCONECT 225  230                                                              \\nCONECT 230  228                                                              \\nCONECT 228  233                                                              \\nCONECT 233  231                                                              \\nCONECT 231  236                                                              \\nCONECT 236  234                                                              \\nCONECT 234  239                                                              \\nCONECT 239  237                                                              \\nCONECT 237  242                                                              \\nCONECT 242  240                                                              \\nCONECT 240  245                                                              \\nCONECT 245  243                                                              \\nCONECT 243  248                                                              \\nCONECT 248  246                                                              \\nCONECT 246  251                                                              \\nCONECT 251  249                                                              \\nCONECT 249  254                                                              \\nCONECT 254  252                                                              \\nCONECT 252  257                                                              \\nCONECT 257  255                                                              \\nCONECT 255  260                                                              \\nCONECT 260  258                                                              \\nCONECT 258  263                                                              \\nCONECT 263  261                                                              \\nCONECT 261  266                                                              \\nCONECT 266  264                                                              \\nCONECT 264  269                                                              \\nCONECT 269  267                                                              \\nCONECT 267  272                                                              \\nCONECT 272  270                                                              \\nCONECT 270  275                                                              \\nCONECT 275  273                                                              \\nCONECT 273  276                                                              \\nCONECT 276  291                                                              \\nCONECT 291  292                                                              \\nCONECT 292  298                                                              \\nCONECT 298  301                                                              \\nCONECT 301  303                                                              \\nCONECT 303  321                                                              \\nCONECT 321  323                                                              \\nCONECT 323  338                                                              \\nCONECT 338  340                                                              \\nCONECT 340  358                                                              \\nCONECT 358  360                                                              \\nCONECT 360  375                                                              \\nCONECT 375  377                                                              \\nCONECT 377  396                                                              \\nMASTER     0    0    0   0    0    0    0    0    400  0    400  0\\nEND\",\"pdb\");\n\tviewergrid_17047272715197678[0][0].setStyle({\"sphere\": {}});\n\tviewergrid_17047272715197678[0][0].zoomTo();\nviewergrid_17047272715197678[0][0].render();\n});\n</script>",
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       "        <p id=\"3dmolwarning_17047272715197678\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
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       "viewergrid_17047272715197678[0][0].zoomTo();\tviewergrid_17047272715197678[0][0].addModel(\"ATOM   1    CH3  ACE A  1     -1.911  -0.607  -2.472    1.0    0.0           C\\nATOM   2    C    ACE A  1     -0.648  0.207   -2.631    1.0    0.0           C\\nATOM   3    O    ACE A  1     -0.695  1.429   -2.727    1.0    0.0           O\\nATOM   4    HH31 ACE A  1     -2.662  -0.000  -1.956    1.0    0.0           H\\nATOM   5    HH32 ACE A  1     -2.293  -0.885  -3.459    1.0    0.0           H\\nATOM   6    HH33 ACE A  1     -1.750  -1.508  -1.871    1.0    0.0           H\\nATOM   7    N    PHE A  2     0.394   -2.022  5.032     1.0    0.0           N\\nATOM   8    CA   PHE A  2     0.416   -1.552  6.431     1.0    0.0           C\\nATOM   9    C    PHE A  2     -0.430  -2.391  7.329     1.0    0.0           C\\nATOM   10   O    PHE A  2     -1.183  -3.144  8.210     1.0    0.0           O\\nATOM   11   CB   PHE A  2     0.105   -0.033  6.545     1.0    0.0           C\\nATOM   12   CG   PHE A  2     -1.252  0.555   6.176     1.0    0.0           C\\nATOM   13   CD1  PHE A  2     -2.349  -0.228  5.809     1.0    0.0           C\\nATOM   14   CE1  PHE A  2     -3.589  0.352   5.533     1.0    0.0           C\\nATOM   15   CZ   PHE A  2     -3.749  1.733   5.613     1.0    0.0           C\\nATOM   16   CE2  PHE A  2     -2.665  2.534   5.963     1.0    0.0           C\\nATOM   17   CD2  PHE A  2     -1.427  1.949   6.243     1.0    0.0           C\\nATOM   18   HB1  PHE A  2     0.290   0.261   7.588     1.0    0.0           H\\nATOM   19   HB2  PHE A  2     0.850   0.498   5.935     1.0    0.0           H\\nATOM   20   HA   PHE A  2     1.444   -1.672  6.804     1.0    0.0           H\\nATOM   21   H    PHE A  2     0.138   -3.017  5.061     1.0    0.0           H\\nATOM   22   HD2  PHE A  2     -0.584  2.572   6.527     1.0    0.0           H\\nATOM   23   HE2  PHE A  2     -2.778  3.610   6.030     1.0    0.0           H\\nATOM   24   HZ   PHE A  2     -4.717  2.177   5.408     1.0    0.0           H\\nATOM   25   HE1  PHE A  2     -4.419  -0.295  5.270     1.0    0.0           H\\nATOM   26   HD1  PHE A  2     -2.233  -1.312  5.753     1.0    0.0           H\\nATOM   27   N    HIS A  3     -5.163  -3.085  12.568    1.0    0.0           N\\nATOM   28   CA   HIS A  3     -5.326  -1.954  11.617    1.0    0.0           C\\nATOM   29   C    HIS A  3     -4.222  -1.992  10.620    1.0    0.0           C\\nATOM   30   O    HIS A  3     -3.870  -3.046  10.226    1.0    0.0           O\\nATOM   31   CB   HIS A  3     -5.188  -0.545  12.282    1.0    0.0           C\\nATOM   32   CG   HIS A  3     -5.877  0.624   11.651    1.0    0.0           C\\nATOM   33   ND1  HIS A  3     -5.469  1.398   10.597    1.0    0.0           N\\nATOM   34   CE1  HIS A  3     -6.438  2.321   10.350    1.0    0.0           C\\nATOM   35   NE2  HIS A  3     -7.445  2.203   11.190    1.0    0.0           N\\nATOM   36   CD2  HIS A  3     -7.100  1.150   12.006    1.0    0.0           C\\nATOM   37   H    HIS A  3     -4.567  -3.553  11.874    1.0    0.0           H\\nATOM   38   HB1  HIS A  3     -4.115  -0.308  12.324    1.0    0.0           H\\nATOM   39   HD1  HIS A  3     -4.580  1.231   10.117    1.0    0.0           H\\nATOM   40   HE1  HIS A  3     -6.350  3.044   9.553     1.0    0.0           H\\nATOM   41   HD2  HIS A  3     -7.748  0.827   12.809    1.0    0.0           H\\nATOM   42   HB2  HIS A  3     -5.495  -0.649  13.332    1.0    0.0           H\\nATOM   43   HA   HIS A  3     -6.335  -2.059  11.193    1.0    0.0           H\\nATOM   44   N    PHE A  4     -0.592  -2.033  16.252    1.0    0.0           N\\nATOM   45   CA   PHE A  4     -0.570  -1.563  17.651    1.0    0.0           C\\nATOM   46   C    PHE A  4     -1.416  -2.402  18.549    1.0    0.0           C\\nATOM   47   O    PHE A  4     -2.169  -3.155  19.430    1.0    0.0           O\\nATOM   48   CB   PHE A  4     -0.881  -0.044  17.765    1.0    0.0           C\\nATOM   49   CG   PHE A  4     -2.238  0.544   17.396    1.0    0.0           C\\nATOM   50   CD1  PHE A  4     -3.335  -0.239  17.029    1.0    0.0           C\\nATOM   51   CE1  PHE A  4     -4.575  0.341   16.753    1.0    0.0           C\\nATOM   52   CZ   PHE A  4     -4.735  1.722   16.833    1.0    0.0           C\\nATOM   53   CE2  PHE A  4     -3.651  2.523   17.183    1.0    0.0           C\\nATOM   54   CD2  PHE A  4     -2.413  1.938   17.463    1.0    0.0           C\\nATOM   55   HB1  PHE A  4     -0.696  0.250   18.808    1.0    0.0           H\\nATOM   56   HB2  PHE A  4     -0.136  0.487   17.155    1.0    0.0           H\\nATOM   57   HA   PHE A  4     0.458   -1.683  18.024    1.0    0.0           H\\nATOM   58   H    PHE A  4     -0.848  -3.028  16.281    1.0    0.0           H\\nATOM   59   HD2  PHE A  4     -1.570  2.561   17.747    1.0    0.0           H\\nATOM   60   HE2  PHE A  4     -3.764  3.599   17.250    1.0    0.0           H\\nATOM   61   HZ   PHE A  4     -5.703  2.166   16.628    1.0    0.0           H\\nATOM   62   HE1  PHE A  4     -5.405  -0.306  16.490    1.0    0.0           H\\nATOM   63   HD1  PHE A  4     -3.219  -1.323  16.973    1.0    0.0           H\\nATOM   64   N    HIS A  5     -6.056  -4.040  24.950    1.0    0.0           N\\nATOM   65   CA   HIS A  5     -6.219  -2.909  23.999    1.0    0.0           C\\nATOM   66   C    HIS A  5     -5.115  -2.947  23.002    1.0    0.0           C\\nATOM   67   O    HIS A  5     -4.763  -4.001  22.608    1.0    0.0           O\\nATOM   68   CB   HIS A  5     -6.081  -1.500  24.664    1.0    0.0           C\\nATOM   69   CG   HIS A  5     -6.770  -0.331  24.033    1.0    0.0           C\\nATOM   70   ND1  HIS A  5     -6.362  0.443   22.979    1.0    0.0           N\\nATOM   71   CE1  HIS A  5     -7.331  1.366   22.732    1.0    0.0           C\\nATOM   72   NE2  HIS A  5     -8.338  1.248   23.572    1.0    0.0           N\\nATOM   73   CD2  HIS A  5     -7.993  0.195   24.388    1.0    0.0           C\\nATOM   74   H    HIS A  5     -5.460  -4.508  24.256    1.0    0.0           H\\nATOM   75   HB1  HIS A  5     -5.008  -1.263  24.706    1.0    0.0           H\\nATOM   76   HD1  HIS A  5     -5.473  0.276   22.499    1.0    0.0           H\\nATOM   77   HE1  HIS A  5     -7.243  2.089   21.935    1.0    0.0           H\\nATOM   78   HD2  HIS A  5     -8.641  -0.128  25.191    1.0    0.0           H\\nATOM   79   HB2  HIS A  5     -6.388  -1.604  25.714    1.0    0.0           H\\nATOM   80   HA   HIS A  5     -7.228  -3.014  23.575    1.0    0.0           H\\nATOM   81   N    PHE A  6     -1.791  -1.740  29.026    1.0    0.0           N\\nATOM   82   CA   PHE A  6     -1.769  -1.270  30.425    1.0    0.0           C\\nATOM   83   C    PHE A  6     -2.615  -2.109  31.323    1.0    0.0           C\\nATOM   84   O    PHE A  6     -3.368  -2.862  32.204    1.0    0.0           O\\nATOM   85   CB   PHE A  6     -2.080  0.249   30.539    1.0    0.0           C\\nATOM   86   CG   PHE A  6     -3.437  0.837   30.170    1.0    0.0           C\\nATOM   87   CD1  PHE A  6     -4.534  0.054   29.803    1.0    0.0           C\\nATOM   88   CE1  PHE A  6     -5.774  0.634   29.527    1.0    0.0           C\\nATOM   89   CZ   PHE A  6     -5.934  2.015   29.607    1.0    0.0           C\\nATOM   90   CE2  PHE A  6     -4.850  2.816   29.957    1.0    0.0           C\\nATOM   91   CD2  PHE A  6     -3.612  2.231   30.237    1.0    0.0           C\\nATOM   92   HB1  PHE A  6     -1.895  0.543   31.582    1.0    0.0           H\\nATOM   93   HB2  PHE A  6     -1.335  0.780   29.929    1.0    0.0           H\\nATOM   94   HA   PHE A  6     -0.741  -1.390  30.798    1.0    0.0           H\\nATOM   95   H    PHE A  6     -2.047  -2.735  29.055    1.0    0.0           H\\nATOM   96   HD2  PHE A  6     -2.769  2.854   30.521    1.0    0.0           H\\nATOM   97   HE2  PHE A  6     -4.963  3.892   30.024    1.0    0.0           H\\nATOM   98   HZ   PHE A  6     -6.902  2.459   29.402    1.0    0.0           H\\nATOM   99   HE1  PHE A  6     -6.604  -0.013  29.264    1.0    0.0           H\\nATOM   100  HD1  PHE A  6     -4.418  -1.030  29.747    1.0    0.0           H\\nATOM   101  N    CSX A  7     -7.332  1.682   33.764    1.0    0.0           N\\nATOM   102  CF   CSX A  7     -5.972  2.216   33.795    1.0    0.0           C\\nATOM   103  CE   CSX A  7     -4.929  1.106   34.003    1.0    0.0           C\\nATOM   104  CD   CSX A  7     -3.504  1.676   33.983    1.0    0.0           C\\nATOM   105  CC   CSX A  7     -2.427  0.602   34.198    1.0    0.0           C\\nATOM   106  CB   CSX A  7     -1.025  1.215   34.116    1.0    0.0           C\\nATOM   107  C    CSX A  7     0.046   0.230   34.366    1.0    0.0           C\\nATOM   108  O    CSX A  7     1.069   -0.654  34.594    1.0    0.0           O\\nATOM   109  HN   CSX A  7     -7.554  1.312   34.695    1.0    0.0           H\\nATOM   110  NB   LNK A  8     -5.028  1.669   40.740    1.0    0.0           N\\nATOM   111  CB   LNK A  8     -3.798  2.348   41.127    1.0    0.0           C\\nATOM   112  C    LNK A  8     -2.545  1.470   41.184    1.0    0.0           C\\nATOM   113  NA   LNK A  8     -1.392  2.233   41.048    1.0    0.0           N\\nATOM   114  OXT  LNK A  8     -2.507  0.262   41.398    1.0    0.0           O\\nATOM   115  HNA  LNK A  8     -1.527  3.229   41.142    1.0    0.0           H\\nATOM   116  HNB  LNK A  8     -5.102  0.809   41.299    1.0    0.0           H\\nATOM   117  HB1  LNK A  8     -3.611  3.171   40.426    1.0    0.0           H\\nATOM   118  HB2  LNK A  8     -3.905  2.802   42.120    1.0    0.0           H\\nATOM   119  CD   LNK A  8     -0.092  1.637   41.255    1.0    0.0           C\\nATOM   120  CE   LNK A  8     1.046   2.625   41.018    1.0    0.0           C\\nATOM   121  HD1  LNK A  8     0.010   0.773   40.588    1.0    0.0           H\\nATOM   122  HD2  LNK A  8     -0.048  1.246   42.278    1.0    0.0           H\\nATOM   123  HE1  LNK A  8     0.957   3.478   41.700    1.0    0.0           H\\nATOM   124  HE2  LNK A  8     1.022   3.003   39.991    1.0    0.0           H\\nATOM   125  O    LNK A  8     2.308   2.004   41.245    1.0    0.0           O\\nATOM   126  CA   PEO A  9     -2.412  2.202   42.249    1.0    0.0           C\\nATOM   127  CB   PEO A  9     -2.502  2.203   43.729    1.0    0.0           C\\nATOM   128  O    PEO A  9     -3.672  2.713   43.979    1.0    0.0           O\\nATOM   129  CA   PEO A  10    -1.549  1.272   43.579    1.0    0.0           C\\nATOM   130  CB   PEO A  10    -1.639  1.273   45.059    1.0    0.0           C\\nATOM   131  O    PEO A  10    -2.809  1.783   45.309    1.0    0.0           O\\nATOM   132  CA   PEO A  11    -1.094  2.066   44.692    1.0    0.0           C\\nATOM   133  CB   PEO A  11    -1.184  2.067   46.172    1.0    0.0           C\\nATOM   134  O    PEO A  11    -2.354  2.577   46.422    1.0    0.0           O\\nATOM   135  CA   PEO A  12    -1.687  2.874   44.135    1.0    0.0           C\\nATOM   136  CB   PEO A  12    -1.777  2.875   45.615    1.0    0.0           C\\nATOM   137  O    PEO A  12    -2.947  3.385   45.865    1.0    0.0           O\\nATOM   138  CA   PEO A  13    -1.182  3.651   45.186    1.0    0.0           C\\nATOM   139  CB   PEO A  13    -1.272  3.652   46.666    1.0    0.0           C\\nATOM   140  O    PEO A  13    -2.442  4.162   46.916    1.0    0.0           O\\nATOM   141  CA   PEO A  14    -0.468  4.535   45.621    1.0    0.0           C\\nATOM   142  CB   PEO A  14    -0.558  4.536   47.101    1.0    0.0           C\\nATOM   143  O    PEO A  14    -1.728  5.046   47.351    1.0    0.0           O\\nATOM   144  CA   PEO A  15    -1.132  5.517   45.043    1.0    0.0           C\\nATOM   145  CB   PEO A  15    -1.222  5.518   46.523    1.0    0.0           C\\nATOM   146  O    PEO A  15    -2.392  6.028   46.773    1.0    0.0           O\\nATOM   147  CA   PEO A  16    -0.234  5.872   45.431    1.0    0.0           C\\nATOM   148  CB   PEO A  16    -0.324  5.873   46.911    1.0    0.0           C\\nATOM   149  O    PEO A  16    -1.494  6.383   47.161    1.0    0.0           O\\nATOM   150  CA   PEO A  17    -0.832  6.840   44.882    1.0    0.0           C\\nATOM   151  CB   PEO A  17    -0.922  6.841   46.362    1.0    0.0           C\\nATOM   152  O    PEO A  17    -2.092  7.351   46.612    1.0    0.0           O\\nATOM   153  CA   PEO A  18    -0.029  7.667   46.339    1.0    0.0           C\\nATOM   154  CB   PEO A  18    -0.119  7.668   47.819    1.0    0.0           C\\nATOM   155  O    PEO A  18    -1.289  8.178   48.069    1.0    0.0           O\\nATOM   156  CA   PEO A  19    0.247   8.665   45.654    1.0    0.0           C\\nATOM   157  CB   PEO A  19    0.157   8.666   47.134    1.0    0.0           C\\nATOM   158  O    PEO A  19    -1.013  9.176   47.384    1.0    0.0           O\\nATOM   159  CA   PEO A  20    -0.636  8.403   44.308    1.0    0.0           C\\nATOM   160  CB   PEO A  20    -0.726  8.404   45.788    1.0    0.0           C\\nATOM   161  O    PEO A  20    -1.896  8.914   46.038    1.0    0.0           O\\nATOM   162  CA   PEO A  21    -0.217  9.235   44.863    1.0    0.0           C\\nATOM   163  CB   PEO A  21    -0.307  9.236   46.343    1.0    0.0           C\\nATOM   164  O    PEO A  21    -1.477  9.746   46.593    1.0    0.0           O\\nATOM   165  CA   PEO A  22    -0.017  10.210  44.158    1.0    0.0           C\\nATOM   166  CB   PEO A  22    -0.107  10.211  45.638    1.0    0.0           C\\nATOM   167  O    PEO A  22    -1.277  10.721  45.888    1.0    0.0           O\\nATOM   168  CA   PEO A  23    0.346   11.202  43.695    1.0    0.0           C\\nATOM   169  CB   PEO A  23    0.256   11.203  45.175    1.0    0.0           C\\nATOM   170  O    PEO A  23    -0.914  11.713  45.425    1.0    0.0           O\\nATOM   171  CA   PEO A  24    1.240   11.989  45.129    1.0    0.0           C\\nATOM   172  CB   PEO A  24    1.150   11.990  46.609    1.0    0.0           C\\nATOM   173  O    PEO A  24    -0.020  12.500  46.859    1.0    0.0           O\\nATOM   174  CA   PEO A  25    2.103   11.641  46.275    1.0    0.0           C\\nATOM   175  CB   PEO A  25    2.013   11.642  47.755    1.0    0.0           C\\nATOM   176  O    PEO A  25    0.843   12.152  48.005    1.0    0.0           O\\nATOM   177  CA   PEO A  26    2.067   10.664  45.601    1.0    0.0           C\\nATOM   178  CB   PEO A  26    1.977   10.665  47.081    1.0    0.0           C\\nATOM   179  O    PEO A  26    0.807   11.175  47.331    1.0    0.0           O\\nATOM   180  CA   PEO A  27    1.069   10.413  46.725    1.0    0.0           C\\nATOM   181  CB   PEO A  27    0.979   10.414  48.205    1.0    0.0           C\\nATOM   182  O    PEO A  27    -0.191  10.924  48.455    1.0    0.0           O\\nATOM   183  CA   PEO A  28    2.001   10.490  48.148    1.0    0.0           C\\nATOM   184  CB   PEO A  28    1.911   10.491  49.628    1.0    0.0           C\\nATOM   185  O    PEO A  28    0.741   11.001  49.878    1.0    0.0           O\\nATOM   186  CA   PEO A  29    2.959   11.400  47.532    1.0    0.0           C\\nATOM   187  CB   PEO A  29    2.869   11.401  49.012    1.0    0.0           C\\nATOM   188  O    PEO A  29    1.699   11.911  49.262    1.0    0.0           O\\nATOM   189  CA   PEO A  30    2.928   12.395  47.003    1.0    0.0           C\\nATOM   190  CB   PEO A  30    2.838   12.396  48.483    1.0    0.0           C\\nATOM   191  O    PEO A  30    1.668   12.906  48.733    1.0    0.0           O\\nATOM   192  CA   PEO A  31    3.870   12.654  46.082    1.0    0.0           C\\nATOM   193  CB   PEO A  31    3.780   12.655  47.562    1.0    0.0           C\\nATOM   194  O    PEO A  31    2.610   13.165  47.812    1.0    0.0           O\\nATOM   195  CA   PEO A  32    4.731   13.430  47.386    1.0    0.0           C\\nATOM   196  CB   PEO A  32    4.641   13.431  48.866    1.0    0.0           C\\nATOM   197  O    PEO A  32    3.471   13.941  49.116    1.0    0.0           O\\nATOM   198  CA   PEO A  33    4.999   14.418  46.865    1.0    0.0           C\\nATOM   199  CB   PEO A  33    4.909   14.419  48.345    1.0    0.0           C\\nATOM   200  O    PEO A  33    3.739   14.929  48.595    1.0    0.0           O\\nATOM   201  CA   PEO A  34    5.988   14.550  48.052    1.0    0.0           C\\nATOM   202  CB   PEO A  34    5.898   14.551  49.532    1.0    0.0           C\\nATOM   203  O    PEO A  34    4.728   15.061  49.782    1.0    0.0           O\\nATOM   204  CA   PEO A  35    6.607   15.187  47.546    1.0    0.0           C\\nATOM   205  CB   PEO A  35    6.517   15.188  49.026    1.0    0.0           C\\nATOM   206  O    PEO A  35    5.347   15.698  49.276    1.0    0.0           O\\nATOM   207  CA   PEO A  36    7.515   15.231  48.941    1.0    0.0           C\\nATOM   208  CB   PEO A  36    7.425   15.232  50.421    1.0    0.0           C\\nATOM   209  O    PEO A  36    6.255   15.742  50.671    1.0    0.0           O\\nATOM   210  CA   PEO A  37    8.297   14.921  49.611    1.0    0.0           C\\nATOM   211  CB   PEO A  37    8.207   14.922  51.091    1.0    0.0           C\\nATOM   212  O    PEO A  37    7.037   15.432  51.341    1.0    0.0           O\\nATOM   213  CA   PEO A  38    8.889   15.724  50.723    1.0    0.0           C\\nATOM   214  CB   PEO A  38    8.799   15.725  52.203    1.0    0.0           C\\nATOM   215  O    PEO A  38    7.629   16.235  52.453    1.0    0.0           O\\nATOM   216  CA   PEO A  39    8.761   16.670  49.739    1.0    0.0           C\\nATOM   217  CB   PEO A  39    8.671   16.671  51.219    1.0    0.0           C\\nATOM   218  O    PEO A  39    7.501   17.181  51.469    1.0    0.0           O\\nATOM   219  CA   PEO A  40    9.576   17.576  49.753    1.0    0.0           C\\nATOM   220  CB   PEO A  40    9.486   17.577  51.233    1.0    0.0           C\\nATOM   221  O    PEO A  40    8.316   18.087  51.483    1.0    0.0           O\\nATOM   222  CA   PEO A  41    10.331  17.881  50.483    1.0    0.0           C\\nATOM   223  CB   PEO A  41    10.241  17.882  51.963    1.0    0.0           C\\nATOM   224  O    PEO A  41    9.071   18.392  52.213    1.0    0.0           O\\nATOM   225  CA   PEO A  42    10.509  18.854  51.248    1.0    0.0           C\\nATOM   226  CB   PEO A  42    10.419  18.855  52.728    1.0    0.0           C\\nATOM   227  O    PEO A  42    9.249   19.365  52.978    1.0    0.0           O\\nATOM   228  CA   PEO A  43    10.230  19.778  51.923    1.0    0.0           C\\nATOM   229  CB   PEO A  43    10.140  19.779  53.403    1.0    0.0           C\\nATOM   230  O    PEO A  43    8.970   20.289  53.653    1.0    0.0           O\\nATOM   231  CA   PEO A  44    10.429  20.725  50.995    1.0    0.0           C\\nATOM   232  CB   PEO A  44    10.339  20.726  52.475    1.0    0.0           C\\nATOM   233  O    PEO A  44    9.169   21.236  52.725    1.0    0.0           O\\nATOM   234  CA   PEO A  45    11.281  21.637  51.666    1.0    0.0           C\\nATOM   235  CB   PEO A  45    11.191  21.638  53.146    1.0    0.0           C\\nATOM   236  O    PEO A  45    10.021  22.148  53.396    1.0    0.0           O\\nATOM   237  CA   PEO A  46    12.216  22.569  50.757    1.0    0.0           C\\nATOM   238  CB   PEO A  46    12.126  22.570  52.237    1.0    0.0           C\\nATOM   239  O    PEO A  46    10.956  23.080  52.487    1.0    0.0           O\\nATOM   240  CA   PEO A  47    12.867  23.335  51.342    1.0    0.0           C\\nATOM   241  CB   PEO A  47    12.777  23.336  52.822    1.0    0.0           C\\nATOM   242  O    PEO A  47    11.607  23.846  53.072    1.0    0.0           O\\nATOM   243  CA   PEO A  48    13.027  24.052  52.031    1.0    0.0           C\\nATOM   244  CB   PEO A  48    12.937  24.053  53.511    1.0    0.0           C\\nATOM   245  O    PEO A  48    11.767  24.563  53.761    1.0    0.0           O\\nATOM   246  CA   PEO A  49    13.828  24.107  52.924    1.0    0.0           C\\nATOM   247  CB   PEO A  49    13.738  24.108  54.404    1.0    0.0           C\\nATOM   248  O    PEO A  49    12.568  24.618  54.654    1.0    0.0           O\\nATOM   249  CA   PEO A  50    14.049  25.087  53.167    1.0    0.0           C\\nATOM   250  CB   PEO A  50    13.959  25.088  54.647    1.0    0.0           C\\nATOM   251  O    PEO A  50    12.789  25.598  54.897    1.0    0.0           O\\nATOM   252  CA   PEO A  51    15.030  26.079  51.965    1.0    0.0           C\\nATOM   253  CB   PEO A  51    14.940  26.080  53.445    1.0    0.0           C\\nATOM   254  O    PEO A  51    13.770  26.590  53.695    1.0    0.0           O\\nATOM   255  CA   PEO A  52    16.006  26.297  53.330    1.0    0.0           C\\nATOM   256  CB   PEO A  52    15.916  26.298  54.810    1.0    0.0           C\\nATOM   257  O    PEO A  52    14.746  26.808  55.060    1.0    0.0           O\\nATOM   258  CA   PEO A  53    16.497  27.287  53.371    1.0    0.0           C\\nATOM   259  CB   PEO A  53    16.407  27.288  54.851    1.0    0.0           C\\nATOM   260  O    PEO A  53    15.237  27.798  55.101    1.0    0.0           O\\nATOM   261  CA   PEO A  54    17.391  28.114  52.891    1.0    0.0           C\\nATOM   262  CB   PEO A  54    17.301  28.115  54.371    1.0    0.0           C\\nATOM   263  O    PEO A  54    16.131  28.625  54.621    1.0    0.0           O\\nATOM   264  CA   PEO A  55    17.825  28.862  52.346    1.0    0.0           C\\nATOM   265  CB   PEO A  55    17.735  28.863  53.826    1.0    0.0           C\\nATOM   266  O    PEO A  55    16.565  29.373  54.076    1.0    0.0           O\\nATOM   267  CA   PEO A  56    17.512  29.800  50.928    1.0    0.0           C\\nATOM   268  CB   PEO A  56    17.422  29.801  52.408    1.0    0.0           C\\nATOM   269  O    PEO A  56    16.252  30.311  52.658    1.0    0.0           O\\nATOM   270  CA   PEO A  57    18.322  30.139  52.018    1.0    0.0           C\\nATOM   271  CB   PEO A  57    18.232  30.140  53.498    1.0    0.0           C\\nATOM   272  O    PEO A  57    17.062  30.650  53.748    1.0    0.0           O\\nATOM   273  CA   PEO A  58    17.956  30.982  52.798    1.0    0.0           C\\nATOM   274  CB   PEO A  58    17.866  30.983  54.278    1.0    0.0           C\\nATOM   275  O    PEO A  58    16.696  31.493  54.528    1.0    0.0           O\\nATOM   276  NB   LNK A  59    15.232  32.360  50.400    1.0    0.0           N\\nATOM   277  CB   LNK A  59    16.462  33.039  50.787    1.0    0.0           C\\nATOM   278  C    LNK A  59    17.715  32.161  50.844    1.0    0.0           C\\nATOM   279  NA   LNK A  59    18.868  32.924  50.708    1.0    0.0           N\\nATOM   280  OXT  LNK A  59    17.753  30.953  51.058    1.0    0.0           O\\nATOM   281  HNA  LNK A  59    18.733  33.920  50.802    1.0    0.0           H\\nATOM   282  HNB  LNK A  59    15.158  31.500  50.959    1.0    0.0           H\\nATOM   283  HB1  LNK A  59    16.649  33.862  50.086    1.0    0.0           H\\nATOM   284  HB2  LNK A  59    16.355  33.493  51.780    1.0    0.0           H\\nATOM   285  CD   LNK A  59    20.168  32.328  50.915    1.0    0.0           C\\nATOM   286  CE   LNK A  59    21.306  33.316  50.678    1.0    0.0           C\\nATOM   287  HD1  LNK A  59    20.270  31.464  50.248    1.0    0.0           H\\nATOM   288  HD2  LNK A  59    20.212  31.937  51.938    1.0    0.0           H\\nATOM   289  HE1  LNK A  59    21.217  34.169  51.360    1.0    0.0           H\\nATOM   290  HE2  LNK A  59    21.282  33.694  49.651    1.0    0.0           H\\nATOM   291  O    LNK A  59    22.568  32.695  50.905    1.0    0.0           O\\nATOM   292  N    CSX A  60    12.919  33.716  53.538    1.0    0.0           N\\nATOM   293  CF   CSX A  60    14.279  34.250  53.569    1.0    0.0           C\\nATOM   294  CE   CSX A  60    15.322  33.140  53.777    1.0    0.0           C\\nATOM   295  CD   CSX A  60    16.747  33.710  53.757    1.0    0.0           C\\nATOM   296  CC   CSX A  60    17.824  32.636  53.972    1.0    0.0           C\\nATOM   297  CB   CSX A  60    19.226  33.249  53.890    1.0    0.0           C\\nATOM   298  C    CSX A  60    20.297  32.264  54.140    1.0    0.0           C\\nATOM   299  O    CSX A  60    21.320  31.380  54.368    1.0    0.0           O\\nATOM   300  HN   CSX A  60    12.697  33.346  54.469    1.0    0.0           H\\nATOM   301  N    PHE A  61    18.484  30.429  59.493    1.0    0.0           N\\nATOM   302  CA   PHE A  61    18.506  30.899  60.892    1.0    0.0           C\\nATOM   303  C    PHE A  61    17.660  30.060  61.790    1.0    0.0           C\\nATOM   304  O    PHE A  61    16.907  29.307  62.671    1.0    0.0           O\\nATOM   305  CB   PHE A  61    18.195  32.418  61.006    1.0    0.0           C\\nATOM   306  CG   PHE A  61    16.838  33.006  60.637    1.0    0.0           C\\nATOM   307  CD1  PHE A  61    15.741  32.223  60.270    1.0    0.0           C\\nATOM   308  CE1  PHE A  61    14.501  32.803  59.994    1.0    0.0           C\\nATOM   309  CZ   PHE A  61    14.341  34.184  60.074    1.0    0.0           C\\nATOM   310  CE2  PHE A  61    15.425  34.985  60.424    1.0    0.0           C\\nATOM   311  CD2  PHE A  61    16.663  34.400  60.704    1.0    0.0           C\\nATOM   312  HB1  PHE A  61    18.380  32.712  62.049    1.0    0.0           H\\nATOM   313  HB2  PHE A  61    18.940  32.949  60.396    1.0    0.0           H\\nATOM   314  HA   PHE A  61    19.534  30.779  61.265    1.0    0.0           H\\nATOM   315  H    PHE A  61    18.228  29.434  59.522    1.0    0.0           H\\nATOM   316  HD2  PHE A  61    17.506  35.023  60.988    1.0    0.0           H\\nATOM   317  HE2  PHE A  61    15.312  36.061  60.491    1.0    0.0           H\\nATOM   318  HZ   PHE A  61    13.373  34.628  59.869    1.0    0.0           H\\nATOM   319  HE1  PHE A  61    13.671  32.156  59.731    1.0    0.0           H\\nATOM   320  HD1  PHE A  61    15.857  31.139  60.214    1.0    0.0           H\\nATOM   321  N    HIS A  62    14.398  28.554  64.548    1.0    0.0           N\\nATOM   322  CA   HIS A  62    14.235  29.685  63.597    1.0    0.0           C\\nATOM   323  C    HIS A  62    15.339  29.647  62.600    1.0    0.0           C\\nATOM   324  O    HIS A  62    15.691  28.593  62.206    1.0    0.0           O\\nATOM   325  CB   HIS A  62    14.373  31.094  64.262    1.0    0.0           C\\nATOM   326  CG   HIS A  62    13.684  32.263  63.631    1.0    0.0           C\\nATOM   327  ND1  HIS A  62    14.092  33.037  62.577    1.0    0.0           N\\nATOM   328  CE1  HIS A  62    13.123  33.960  62.330    1.0    0.0           C\\nATOM   329  NE2  HIS A  62    12.116  33.842  63.170    1.0    0.0           N\\nATOM   330  CD2  HIS A  62    12.461  32.789  63.986    1.0    0.0           C\\nATOM   331  H    HIS A  62    14.994  28.086  63.854    1.0    0.0           H\\nATOM   332  HB1  HIS A  62    15.446  31.331  64.304    1.0    0.0           H\\nATOM   333  HD1  HIS A  62    14.981  32.870  62.097    1.0    0.0           H\\nATOM   334  HE1  HIS A  62    13.211  34.683  61.533    1.0    0.0           H\\nATOM   335  HD2  HIS A  62    11.813  32.466  64.789    1.0    0.0           H\\nATOM   336  HB2  HIS A  62    14.066  30.990  65.312    1.0    0.0           H\\nATOM   337  HA   HIS A  62    13.226  29.580  63.173    1.0    0.0           H\\nATOM   338  N    PHE A  63    19.476  30.994  66.505    1.0    0.0           N\\nATOM   339  CA   PHE A  63    19.498  31.464  67.904    1.0    0.0           C\\nATOM   340  C    PHE A  63    18.652  30.625  68.802    1.0    0.0           C\\nATOM   341  O    PHE A  63    17.899  29.872  69.683    1.0    0.0           O\\nATOM   342  CB   PHE A  63    19.187  32.983  68.018    1.0    0.0           C\\nATOM   343  CG   PHE A  63    17.830  33.571  67.649    1.0    0.0           C\\nATOM   344  CD1  PHE A  63    16.733  32.788  67.282    1.0    0.0           C\\nATOM   345  CE1  PHE A  63    15.493  33.368  67.006    1.0    0.0           C\\nATOM   346  CZ   PHE A  63    15.333  34.749  67.086    1.0    0.0           C\\nATOM   347  CE2  PHE A  63    16.417  35.550  67.436    1.0    0.0           C\\nATOM   348  CD2  PHE A  63    17.655  34.965  67.716    1.0    0.0           C\\nATOM   349  HB1  PHE A  63    19.372  33.277  69.061    1.0    0.0           H\\nATOM   350  HB2  PHE A  63    19.932  33.514  67.408    1.0    0.0           H\\nATOM   351  HA   PHE A  63    20.526  31.344  68.277    1.0    0.0           H\\nATOM   352  H    PHE A  63    19.220  29.999  66.534    1.0    0.0           H\\nATOM   353  HD2  PHE A  63    18.498  35.588  68.000    1.0    0.0           H\\nATOM   354  HE2  PHE A  63    16.304  36.626  67.503    1.0    0.0           H\\nATOM   355  HZ   PHE A  63    14.365  35.193  66.881    1.0    0.0           H\\nATOM   356  HE1  PHE A  63    14.663  32.721  66.743    1.0    0.0           H\\nATOM   357  HD1  PHE A  63    16.849  31.704  67.226    1.0    0.0           H\\nATOM   358  N    HIS A  64    13.712  29.168  76.034    1.0    0.0           N\\nATOM   359  CA   HIS A  64    13.549  30.299  75.083    1.0    0.0           C\\nATOM   360  C    HIS A  64    14.653  30.261  74.086    1.0    0.0           C\\nATOM   361  O    HIS A  64    15.005  29.207  73.692    1.0    0.0           O\\nATOM   362  CB   HIS A  64    13.687  31.708  75.748    1.0    0.0           C\\nATOM   363  CG   HIS A  64    12.998  32.877  75.117    1.0    0.0           C\\nATOM   364  ND1  HIS A  64    13.406  33.651  74.063    1.0    0.0           N\\nATOM   365  CE1  HIS A  64    12.437  34.574  73.816    1.0    0.0           C\\nATOM   366  NE2  HIS A  64    11.430  34.456  74.656    1.0    0.0           N\\nATOM   367  CD2  HIS A  64    11.775  33.403  75.472    1.0    0.0           C\\nATOM   368  H    HIS A  64    14.308  28.700  75.340    1.0    0.0           H\\nATOM   369  HB1  HIS A  64    14.760  31.945  75.790    1.0    0.0           H\\nATOM   370  HD1  HIS A  64    14.295  33.484  73.583    1.0    0.0           H\\nATOM   371  HE1  HIS A  64    12.525  35.297  73.019    1.0    0.0           H\\nATOM   372  HD2  HIS A  64    11.127  33.080  76.275    1.0    0.0           H\\nATOM   373  HB2  HIS A  64    13.380  31.604  76.798    1.0    0.0           H\\nATOM   374  HA   HIS A  64    12.540  30.194  74.659    1.0    0.0           H\\nATOM   375  N    PHE A  65    19.411  30.533  77.791    1.0    0.0           N\\nATOM   376  CA   PHE A  65    19.433  31.003  79.190    1.0    0.0           C\\nATOM   377  C    PHE A  65    18.587  30.164  80.088    1.0    0.0           C\\nATOM   378  O    PHE A  65    17.834  29.411  80.969    1.0    0.0           O\\nATOM   379  CB   PHE A  65    19.122  32.522  79.304    1.0    0.0           C\\nATOM   380  CG   PHE A  65    17.765  33.110  78.935    1.0    0.0           C\\nATOM   381  CD1  PHE A  65    16.668  32.327  78.568    1.0    0.0           C\\nATOM   382  CE1  PHE A  65    15.428  32.907  78.292    1.0    0.0           C\\nATOM   383  CZ   PHE A  65    15.268  34.288  78.372    1.0    0.0           C\\nATOM   384  CE2  PHE A  65    16.352  35.089  78.722    1.0    0.0           C\\nATOM   385  CD2  PHE A  65    17.590  34.504  79.002    1.0    0.0           C\\nATOM   386  HB1  PHE A  65    19.307  32.816  80.347    1.0    0.0           H\\nATOM   387  HB2  PHE A  65    19.867  33.053  78.694    1.0    0.0           H\\nATOM   388  HA   PHE A  65    20.461  30.883  79.563    1.0    0.0           H\\nATOM   389  H    PHE A  65    19.155  29.538  77.820    1.0    0.0           H\\nATOM   390  HD2  PHE A  65    18.433  35.127  79.286    1.0    0.0           H\\nATOM   391  HE2  PHE A  65    16.239  36.165  78.789    1.0    0.0           H\\nATOM   392  HZ   PHE A  65    14.300  34.732  78.167    1.0    0.0           H\\nATOM   393  HE1  PHE A  65    14.598  32.260  78.029    1.0    0.0           H\\nATOM   394  HD1  PHE A  65    16.784  31.243  78.512    1.0    0.0           H\\nATOM   395  CH3  ACE A  66    16.321  30.268  76.725    1.0    0.0           C\\nATOM   396  C    ACE A  66    17.584  31.082  76.566    1.0    0.0           C\\nATOM   397  O    ACE A  66    17.537  32.304  76.470    1.0    0.0           O\\nATOM   398  HH31 ACE A  66    15.570  30.875  77.241    1.0    0.0           H\\nATOM   399  HH32 ACE A  66    15.939  29.990  75.738    1.0    0.0           H\\nATOM   400  HH33 ACE A  66    16.482  29.367  77.326    1.0    0.0           H\\nCONECT 2    9                                                                \\nCONECT 9    7                                                                \\nCONECT 7    29                                                               \\nCONECT 29   27                                                               \\nCONECT 27   46                                                               \\nCONECT 46   44                                                               \\nCONECT 44   66                                                               \\nCONECT 66   64                                                               \\nCONECT 64   83                                                               \\nCONECT 83   81                                                               \\nCONECT 81   107                                                              \\nCONECT 107  101                                                              \\nCONECT 101  125                                                              \\nCONECT 125  110                                                              \\nCONECT 110  128                                                              \\nCONECT 128  126                                                              \\nCONECT 126  131                                                              \\nCONECT 131  129                                                              \\nCONECT 129  134                                                              \\nCONECT 134  132                                                              \\nCONECT 132  137                                                              \\nCONECT 137  135                                                              \\nCONECT 135  140                                                              \\nCONECT 140  138                                                              \\nCONECT 138  143                                                              \\nCONECT 143  141                                                              \\nCONECT 141  146                                                              \\nCONECT 146  144                                                              \\nCONECT 144  149                                                              \\nCONECT 149  147                                                              \\nCONECT 147  152                                                              \\nCONECT 152  150                                                              \\nCONECT 150  155                                                              \\nCONECT 155  153                                                              \\nCONECT 153  158                                                              \\nCONECT 158  156                                                              \\nCONECT 156  161                                                              \\nCONECT 161  159                                                              \\nCONECT 159  164                                                              \\nCONECT 164  162                                                              \\nCONECT 162  167                                                              \\nCONECT 167  165                                                              \\nCONECT 165  170                                                              \\nCONECT 170  168                                                              \\nCONECT 168  173                                                              \\nCONECT 173  171                                                              \\nCONECT 171  176                                                              \\nCONECT 176  174                                                              \\nCONECT 174  179                                                              \\nCONECT 179  177                                                              \\nCONECT 177  182                                                              \\nCONECT 182  180                                                              \\nCONECT 180  185                                                              \\nCONECT 185  183                                                              \\nCONECT 183  188                                                              \\nCONECT 188  186                                                              \\nCONECT 186  191                                                              \\nCONECT 191  189                                                              \\nCONECT 189  194                                                              \\nCONECT 194  192                                                              \\nCONECT 192  197                                                              \\nCONECT 197  195                                                              \\nCONECT 195  200                                                              \\nCONECT 200  198                                                              \\nCONECT 198  203                                                              \\nCONECT 203  201                                                              \\nCONECT 201  206                                                              \\nCONECT 206  204                                                              \\nCONECT 204  209                                                              \\nCONECT 209  207                                                              \\nCONECT 207  212                                                              \\nCONECT 212  210                                                              \\nCONECT 210  215                                                              \\nCONECT 215  213                                                              \\nCONECT 213  218                                                              \\nCONECT 218  216                                                              \\nCONECT 216  221                                                              \\nCONECT 221  219                                                              \\nCONECT 219  224                                                              \\nCONECT 224  222                                                              \\nCONECT 222  227                                                              \\nCONECT 227  225                                                              \\nCONECT 225  230                                                              \\nCONECT 230  228                                                              \\nCONECT 228  233                                                              \\nCONECT 233  231                                                              \\nCONECT 231  236                                                              \\nCONECT 236  234                                                              \\nCONECT 234  239                                                              \\nCONECT 239  237                                                              \\nCONECT 237  242                                                              \\nCONECT 242  240                                                              \\nCONECT 240  245                                                              \\nCONECT 245  243                                                              \\nCONECT 243  248                                                              \\nCONECT 248  246                                                              \\nCONECT 246  251                                                              \\nCONECT 251  249                                                              \\nCONECT 249  254                                                              \\nCONECT 254  252                                                              \\nCONECT 252  257                                                              \\nCONECT 257  255                                                              \\nCONECT 255  260                                                              \\nCONECT 260  258                                                              \\nCONECT 258  263                                                              \\nCONECT 263  261                                                              \\nCONECT 261  266                                                              \\nCONECT 266  264                                                              \\nCONECT 264  269                                                              \\nCONECT 269  267                                                              \\nCONECT 267  272                                                              \\nCONECT 272  270                                                              \\nCONECT 270  275                                                              \\nCONECT 275  273                                                              \\nCONECT 273  276                                                              \\nCONECT 276  291                                                              \\nCONECT 291  292                                                              \\nCONECT 292  298                                                              \\nCONECT 298  301                                                              \\nCONECT 301  303                                                              \\nCONECT 303  321                                                              \\nCONECT 321  323                                                              \\nCONECT 323  338                                                              \\nCONECT 338  340                                                              \\nCONECT 340  358                                                              \\nCONECT 358  360                                                              \\nCONECT 360  375                                                              \\nCONECT 375  377                                                              \\nCONECT 377  396                                                              \\nMASTER     0    0    0   0    0    0    0    0    400  0    400  0\\nEND\",\"pdb\");\n",
       "\tviewergrid_17047272715197678[0][0].setStyle({\"sphere\": {}});\n",
       "\tviewergrid_17047272715197678[0][0].zoomTo();\n",
       "viewergrid_17047272715197678[0][0].render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "trr = 1\n",
    "rc.generate_file(monomers, seq, False, \"out.pdb\", trr=trr)\n",
    "rc.visualize_pdb_file(\"out.pdb\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "To check whether it is a valid pdb file, this can be checked using biopandas"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "rc.check_pdb_file(\"out.pdb\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "To check whether it is a valid start geometry, the minimum distance in the molecule can be checked."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "elements, coords = rc.get_elements_and_coords_from_pdb(\"out.pdb\")\n",
    "rc.calc_minimal_distance(coords, coords) >= trr"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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