From 14cc1572bfd5ef0f1254aeb85b0456cc5aeb9480 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Wed, 31 Jul 2024 18:35:39 +1000 Subject: [PATCH 1/4] Basic functionality of the reader and test to validate coordinates --- mda_openbabel_converter/OpenBabel.py | 42 ++++-- mda_openbabel_converter/data/1crn.pdb | 132 ++++++++++++++++++ mda_openbabel_converter/data/files.py | 3 +- .../tests/test_openbabel_reader.py | 59 ++++++++ 4 files changed, 225 insertions(+), 11 deletions(-) create mode 100644 mda_openbabel_converter/data/1crn.pdb create mode 100644 mda_openbabel_converter/tests/test_openbabel_reader.py diff --git a/mda_openbabel_converter/OpenBabel.py b/mda_openbabel_converter/OpenBabel.py index 00ca74f..ac899c6 100644 --- a/mda_openbabel_converter/OpenBabel.py +++ b/mda_openbabel_converter/OpenBabel.py @@ -6,35 +6,57 @@ from MDAnalysis.converters.base import ConverterBase from MDAnalysis.coordinates.memory import MemoryReader from MDAnalysis.core.groups import AtomGroup +import numpy as np +import warnings + +HAS_OBABEL = False try: - from openbabel import openbabel as OB - from openbabel import OBMol + from openbabel import openbabel as ob + from openbabel.openbabel import OBMol, OBAtom, OBMolAtomIter + HAS_OBABEL = True except ImportError: - print("Cannot find openbabel, install with 'pip install openbabel==2.4.0'") + warnings.warn("Cannot find openbabel, install with `mamba install -c " + "conda-forge openbabel`") + class OpenBabelReader(MemoryReader): """ - Convert an OpenBabel OBMol (from the file) to a MDAnalysis AtomGroup + Inherits from MemoryReader and converts OpenBabel OBMol Coordinates to a + MDAnalysis Trajectory which is used to build a Universe. This reader + does not work in the reverse direction. """ + format = 'OPENBABEL' + + # Structure.coordinates always in Angstrom + units = {'time': None, 'length': 'Angstrom'} + @staticmethod def _format_hint(thing): """ - Base function to check if the reader can actually read this “thing” + Base function to check if the reader can actually read this “thing” (i.e., is it a file that can be converted to an OpenBabel OBMol?) """ - try: - import openbabel as OB - except ImportError: + if HAS_OBABEL is False: return False else: - return isinstance(thing, OB.OBMol) + return isinstance(thing, OBMol) def __init__(self, filename: OBMol, **kwargs): """ Converts file to OBMol to AtomGroup """ - pass + n_atoms = filename.NumAtoms() + coordinates = np.array([ + [atom.GetVector().GetX(), + atom.GetVector().GetY(), + atom.GetVector().GetZ()] for atom in OBMolAtomIter(filename)], + dtype=np.float32) + if coordinates.size == 0: + warnings.warn("No coordinates found in the OBMol") + coordinates = np.empty((1, n_atoms, 3), dtype=np.float32) + coordinates[:] = np.nan + super(OpenBabelReader, self).__init__(coordinates, order='fac', **kwargs) class OpenBabelConverter(ConverterBase): """ diff --git a/mda_openbabel_converter/data/1crn.pdb b/mda_openbabel_converter/data/1crn.pdb new file mode 100644 index 0000000..619c065 --- /dev/null +++ b/mda_openbabel_converter/data/1crn.pdb @@ -0,0 +1,132 @@ +HEADER PLANT SEED PROTEIN 30-APR-81 1CRN 1CRND 1 +COMPND CRAMBIN 1CRN 4 +SOURCE ABYSSINIAN CABBAGE (CRAMBE ABYSSINICA) SEED 1CRN 5 +AUTHOR W.A.HENDRICKSON,M.M.TEETER 1CRN 6 +REVDAT 5 16-APR-87 1CRND 1 HEADER 1CRND 2 +REVDAT 4 04-MAR-85 1CRNC 1 REMARK 1CRNC 1 +REVDAT 3 30-SEP-83 1CRNB 1 REVDAT 1CRNB 1 +REVDAT 2 03-DEC-81 1CRNA 1 SHEET 1CRNB 2 +REVDAT 1 28-JUL-81 1CRN 0 1CRNB 3 +REMARK 1 1CRN 7 +REMARK 1 REFERENCE 1 1CRNC 2 +REMARK 1 AUTH M.M.TEETER 1CRNC 3 +REMARK 1 TITL WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC 1CRNC 4 +REMARK 1 TITL 2 RESOLUTION. PENTAGON RINGS OF WATER MOLECULES IN 1CRNC 5 +REMARK 1 TITL 3 CRYSTALS OF CRAMBIN 1CRNC 6 +REMARK 1 REF PROC.NAT.ACAD.SCI.USA V. 81 6014 1984 1CRNC 7 +REMARK 1 REFN ASTM PNASA6 US ISSN 0027-8424 040 1CRNC 8 +REMARK 1 REFERENCE 2 1CRNC 9 +REMARK 1 AUTH W.A.HENDRICKSON,M.M.TEETER 1CRN 9 +REMARK 1 TITL STRUCTURE OF THE HYDROPHOBIC PROTEIN CRAMBIN 1CRN 10 +REMARK 1 TITL 2 DETERMINED DIRECTLY FROM THE ANOMALOUS SCATTERING 1CRN 11 +REMARK 1 TITL 3 OF SULPHUR 1CRN 12 +REMARK 1 REF NATURE V. 290 107 1981 1CRN 13 +REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 1CRN 14 +REMARK 1 REFERENCE 3 1CRNC 10 +REMARK 1 AUTH M.M.TEETER,W.A.HENDRICKSON 1CRN 16 +REMARK 1 TITL HIGHLY ORDERED CRYSTALS OF THE PLANT SEED PROTEIN 1CRN 17 +REMARK 1 TITL 2 CRAMBIN 1CRN 18 +REMARK 1 REF J.MOL.BIOL. V. 127 219 1979 1CRN 19 +REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 1CRN 20 +REMARK 2 1CRN 21 +REMARK 2 RESOLUTION. 1.5 ANGSTROMS. 1CRN 22 +REMARK 3 1CRN 23 +REMARK 3 REFINEMENT. RESTRAINED LEAST SQUARES (HENDRICKSON,W.A., 1CRN 24 +REMARK 3 KONNERT,J.H. COMPUTING IN CRYSTALLOGRAPHY, EDS.DIAMOND,R., 1CRN 25 +REMARK 3 RAMASESHAN,S.,VENKATESAN,K. (1980)). 1CRN 26 +REMARK 4 1CRN 27 +REMARK 4 CONFORMATIONAL HETEROGENEITY EXISTS AT ILE 7 AND ILE 25 1CRN 28 +REMARK 4 WHERE CD1 ATOMS TAKE EITHER OF TWO STAGGERED POSSIBILITIES. 1CRN 29 +REMARK 4 COMPOSITIONAL HETEROGENEITY ALSO EXISTS AT POSITIONS 22 AND 1CRN 30 +REMARK 4 25. REFINEMENT PARAMETERS SUGGEST THAT RESIDUE 22 IS ABOUT 1CRN 31 +REMARK 4 60/40 PRO/SER AND THAT RESIDUE 25 IS ABOUT 60/40 ILE/LEU. 1CRN 32 +REMARK 4 THE HETEROGENEITY AT RESIDUE 22 APPARENTLY CAUSES A 1CRN 33 +REMARK 4 DISORDER IN TYR 29 - THE REFINED POSITION OF ITS OH ATOM 1CRN 34 +REMARK 4 MAKES AN IMPOSSIBLY SHORT CONTACT OF 2.6 ANGSTROMS WITH 1CRN 35 +REMARK 4 ATOM CD OF PRO 22 ON A SCREW-RELATED MOLECULE. THE 1CRN 36 +REMARK 4 DEPOSITED COORDINATES ARE ONLY FOR THE MAJOR CONTRIBUTOR AT 1CRN 37 +REMARK 4 EACH SITE (PRO 22 AND ILE 25). DEPOSITION OF THE MODEL OF 1CRN 38 +REMARK 4 DISORDER AND SOLVENT STRUCTURE IS DEFERRED UNTIL HIGHER 1CRN 39 +REMARK 4 RESOLUTION REFINEMENT. THE R-FACTOR FOR THE COMPLETE MODEL 1CRN 40 +REMARK 4 INCLUDING HETEROGENEITY AND SOLVENT IS 0.114 ISOTROPIC AND 1CRN 41 +REMARK 4 0.104 ANISOTROPIC AGAINST ALL DATA IN THE 10.0 TO 1.5 1CRN 42 +REMARK 4 ANGSTROM SHELL. 1CRN 43 +REMARK 5 1CRN 44 +REMARK 5 THE SECONDARY STRUCTURE SPECIFICATIONS ARE THOSE DEFINED 1CRN 45 +REMARK 5 IN REFERENCE 1 ABOVE AND DEPEND ON PARTICULAR DEFINITIONS 1CRN 46 +REMARK 5 THAT MAY AFFECT THE DETERMINATION OF END POINTS. PLEASE 1CRN 47 +REMARK 5 CONSULT THE PRIMARY REFERENCE AND EXAMINE STRUCTURAL 1CRN 48 +REMARK 5 DETAILS SUCH AS HYDROGEN BONDING AND CONFORMATION ANGLES 1CRN 49 +REMARK 5 WHEN MAKING USE OF THE SPECIFICATIONS. 1CRN 50 +REMARK 6 1CRNA 1 +REMARK 6 CORRECTION. CORRECT RESIDUE NUMBER ON STRAND 1 OF SHEET S1. 1CRNA 2 +REMARK 6 03-DEC-81. 1CRNA 3 +REMARK 7 1CRNB 4 +REMARK 7 CORRECTION. INSERT REVDAT RECORDS. 30-SEP-83. 1CRNB 5 +REMARK 8 1CRNC 11 +REMARK 8 CORRECTION. INSERT NEW PUBLICATION AS REFERENCE 1 AND 1CRNC 12 +REMARK 8 RENUMBER THE OTHERS. 04-MAR-85. 1CRNC 13 +REMARK 9 1CRND 3 +REMARK 9 CORRECTION. CHANGE DEPOSITION DATE FROM 31-APR-81 TO 1CRND 4 +REMARK 9 30-APR-81. 16-APR-87. 1CRND 5 +SEQRES 1 46 THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE 1CRN 51 +SEQRES 2 46 ASN VAL CYS ARG LEU PRO GLY THR PRO GLU ALA ILE CYS 1CRN 52 +SEQRES 3 46 ALA THR TYR THR GLY CYS ILE ILE ILE PRO GLY ALA THR 1CRN 53 +SEQRES 4 46 CYS PRO GLY ASP TYR ALA ASN 1CRN 54 +HELIX 1 H1 ILE 7 PRO 19 1 3/10 CONFORMATION RES 17,19 1CRN 55 +HELIX 2 H2 GLU 23 THR 30 1 DISTORTED 3/10 AT RES 30 1CRN 56 +SHEET 1 S1 2 THR 1 CYS 4 0 1CRNA 4 +SHEET 2 S1 2 CYS 32 ILE 35 -1 1CRN 58 +TURN 1 T1 PRO 41 TYR 44 1CRN 59 +SSBOND 1 CYS 3 CYS 40 1CRN 60 +SSBOND 2 CYS 4 CYS 32 1CRN 61 +SSBOND 3 CYS 16 CYS 26 1CRN 62 +CRYST1 40.960 18.650 22.520 90.00 90.77 90.00 P 21 2 1CRN 63 +ORIGX1 1.000000 0.000000 0.000000 0.00000 1CRN 64 +ORIGX2 0.000000 1.000000 0.000000 0.00000 1CRN 65 +ORIGX3 0.000000 0.000000 1.000000 0.00000 1CRN 66 +SCALE1 .024414 0.000000 -.000328 0.00000 1CRN 67 +SCALE2 0.000000 .053619 0.000000 0.00000 1CRN 68 +SCALE3 0.000000 0.000000 .044409 0.00000 1CRN 69 +ATOM 1 N THR 1 17.047 14.099 3.625 1.00 13.79 1CRN 70 +ATOM 2 CA THR 1 16.967 12.784 4.338 1.00 10.80 1CRN 71 +ATOM 3 C THR 1 15.685 12.755 5.133 1.00 9.19 1CRN 72 +ATOM 4 O THR 1 15.268 13.825 5.594 1.00 9.85 1CRN 73 +ATOM 5 CB THR 1 18.170 12.703 5.337 1.00 13.02 1CRN 74 +ATOM 6 OG1 THR 1 19.334 12.829 4.463 1.00 15.06 1CRN 75 +ATOM 7 CG2 THR 1 18.150 11.546 6.304 1.00 14.23 1CRN 76 +ATOM 8 N THR 2 15.115 11.555 5.265 1.00 7.81 1CRN 77 +ATOM 9 CA THR 2 13.856 11.469 6.066 1.00 8.31 1CRN 78 +ATOM 10 C THR 2 14.164 10.785 7.379 1.00 5.80 1CRN 79 +ATOM 11 O THR 2 14.993 9.862 7.443 1.00 6.94 1CRN 80 +ATOM 12 CB THR 2 12.732 10.711 5.261 1.00 10.32 1CRN 81 +ATOM 13 OG1 THR 2 13.308 9.439 4.926 1.00 12.81 1CRN 82 +ATOM 14 CG2 THR 2 12.484 11.442 3.895 1.00 11.90 1CRN 83 +ATOM 15 N CYS 3 13.488 11.241 8.417 1.00 5.24 1CRN 84 +ATOM 16 CA CYS 3 13.660 10.707 9.787 1.00 5.39 1CRN 85 +ATOM 17 C CYS 3 12.269 10.431 10.323 1.00 4.45 1CRN 86 +ATOM 18 O CYS 3 11.393 11.308 10.185 1.00 6.54 1CRN 87 +ATOM 19 CB CYS 3 14.368 11.748 10.691 1.00 5.99 1CRN 88 +ATOM 20 SG CYS 3 15.885 12.426 10.016 1.00 7.01 1CRN 89 +ATOM 21 N CYS 4 12.019 9.272 10.928 1.00 3.90 1CRN 90 +ATOM 22 CA CYS 4 10.646 8.991 11.408 1.00 4.24 1CRN 91 +ATOM 23 C CYS 4 10.654 8.793 12.919 1.00 3.72 1CRN 92 +ATOM 24 O CYS 4 11.659 8.296 13.491 1.00 5.30 1CRN 93 +ATOM 25 CB CYS 4 10.057 7.752 10.682 1.00 4.41 1CRN 94 +ATOM 26 SG CYS 4 9.837 8.018 8.904 1.00 4.72 1CRN 95 +ATOM 27 N PRO 5 9.561 9.108 13.563 1.00 3.96 1CRN 96 +ATOM 28 CA PRO 5 9.448 9.034 15.012 1.00 4.25 1CRN 97 +ATOM 29 C PRO 5 9.288 7.670 15.606 1.00 4.96 1CRN 98 +ATOM 30 O PRO 5 9.490 7.519 16.819 1.00 7.44 1CRN 99 +ATOM 31 CB PRO 5 8.230 9.957 15.345 1.00 5.11 1CRN 100 +ATOM 32 CG PRO 5 7.338 9.786 14.114 1.00 5.24 1CRN 101 +ATOM 33 CD PRO 5 8.366 9.804 12.958 1.00 5.20 1CRN 102 +TER 34 PRO 5 1CRN 103 +CONECT 20 19 282 1CRN 104 +CONECT 26 25 229 1CRN 105 +CONECT 116 115 188 1CRN 106 +CONECT 188 116 187 1CRN 107 +CONECT 229 26 228 1CRN 108 +CONECT 282 20 281 1CRN 109 +MASTER 62 0 0 2 2 1 0 6 327 1 6 4 1CRND 6 +END 1CRN 111 diff --git a/mda_openbabel_converter/data/files.py b/mda_openbabel_converter/data/files.py index 758d0b5..cea1893 100644 --- a/mda_openbabel_converter/data/files.py +++ b/mda_openbabel_converter/data/files.py @@ -13,4 +13,5 @@ ] from importlib.resources import files -MDANALYSIS_LOGO = files("mda_openbabel_converter") / "data" / "mda.txt" \ No newline at end of file +MDANALYSIS_LOGO = files("mda_openbabel_converter") / "data" / "mda.txt" +CRN = files("mda_openbabel_converter") / "data" / "1crn.pdb" \ No newline at end of file diff --git a/mda_openbabel_converter/tests/test_openbabel_reader.py b/mda_openbabel_converter/tests/test_openbabel_reader.py new file mode 100644 index 0000000..60e94e2 --- /dev/null +++ b/mda_openbabel_converter/tests/test_openbabel_reader.py @@ -0,0 +1,59 @@ +# Testing OpenBabel and Pybel + +import MDAnalysis as mda +import openbabel +from openbabel import openbabel as ob +from openbabel.openbabel import OBMol, OBConversion, GetSymbol, OBMolAtomIter +from mda_openbabel_converter.data.files import CRN + +import mda_openbabel_converter +import pytest # version 8.2.2 +import sys +import numpy as np +from numpy.testing import assert_equal, assert_allclose +from MDAnalysisTests.topology.base import ParserBase +from MDAnalysis.core.topology import Topology + +import mda_openbabel_converter.OpenBabel + +class TestOpenBabelReader(object): + reader = mda_openbabel_converter.OpenBabel.OpenBabelReader + + # @pytest.mark.parametrize("obmol, n_frames", [ + # (CRN, 1), + # # ("smiles_mol", 3), + # ], indirect=["obmol"]) + + # @pytest.fixture() + # def obmol(self): + # OBConversion().SetInFormat("pdb") + # mol = OBMol() + # OBConversion.ReadFile(mol, CRN) + # return mol + + # @pytest.fixture() + # def obmol(self): + # obConversion = ob.OBConversion() + # obConversion.SetInFormat("pdb") + # mol = OBMol() + # obConversion.ReadFile(mol, CRN) + # return mol + + @pytest.fixture() + def n_frames(self): + return 1 + + def test_coordinates(self, n_frames): + + obconversion = ob.OBConversion() + obconversion.SetInFormat("pdb") + obmol = ob.OBMol() + obconversion.ReadFile(obmol, "mda_openbabel_converter/data/1crn.pdb") + universe = mda.Universe(obmol) + assert universe.trajectory.n_frames == n_frames + expected = np.array([ + [atom.GetVector().GetX(), + atom.GetVector().GetY(), + atom.GetVector().GetZ()] for atom in OBMolAtomIter(obmol)], + dtype=np.float32) + assert_equal(expected, universe.trajectory.coordinate_array[0]) From f95c0acfbb1b3b550165e8da5a7cfeaefc972bd0 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Tue, 6 Aug 2024 11:37:25 +1000 Subject: [PATCH 2/4] Updates after feedback from Cedric and Xu --- mda_openbabel_converter/OpenBabel.py | 8 ++-- .../tests/test_openbabel_reader.py | 41 ++++++++----------- 2 files changed, 20 insertions(+), 29 deletions(-) diff --git a/mda_openbabel_converter/OpenBabel.py b/mda_openbabel_converter/OpenBabel.py index ac899c6..bc63781 100644 --- a/mda_openbabel_converter/OpenBabel.py +++ b/mda_openbabel_converter/OpenBabel.py @@ -48,11 +48,11 @@ def __init__(self, filename: OBMol, **kwargs): """ n_atoms = filename.NumAtoms() coordinates = np.array([ - [atom.GetVector().GetX(), - atom.GetVector().GetY(), - atom.GetVector().GetZ()] for atom in OBMolAtomIter(filename)], + [(coords := atom.GetVector()).GetX(), + coords.GetY(), + coords.GetZ()] for atom in OBMolAtomIter(filename)], dtype=np.float32) - if coordinates.size == 0: + if not np.any(coordinates): warnings.warn("No coordinates found in the OBMol") coordinates = np.empty((1, n_atoms, 3), dtype=np.float32) coordinates[:] = np.nan diff --git a/mda_openbabel_converter/tests/test_openbabel_reader.py b/mda_openbabel_converter/tests/test_openbabel_reader.py index 60e94e2..bb6f932 100644 --- a/mda_openbabel_converter/tests/test_openbabel_reader.py +++ b/mda_openbabel_converter/tests/test_openbabel_reader.py @@ -19,41 +19,32 @@ class TestOpenBabelReader(object): reader = mda_openbabel_converter.OpenBabel.OpenBabelReader - # @pytest.mark.parametrize("obmol, n_frames", [ - # (CRN, 1), - # # ("smiles_mol", 3), - # ], indirect=["obmol"]) - - # @pytest.fixture() - # def obmol(self): - # OBConversion().SetInFormat("pdb") - # mol = OBMol() - # OBConversion.ReadFile(mol, CRN) - # return mol - - # @pytest.fixture() - # def obmol(self): - # obConversion = ob.OBConversion() - # obConversion.SetInFormat("pdb") - # mol = OBMol() - # obConversion.ReadFile(mol, CRN) - # return mol - @pytest.fixture() def n_frames(self): return 1 def test_coordinates(self, n_frames): - obconversion = ob.OBConversion() obconversion.SetInFormat("pdb") obmol = ob.OBMol() - obconversion.ReadFile(obmol, "mda_openbabel_converter/data/1crn.pdb") + obconversion.ReadFile(obmol, CRN.as_posix()) universe = mda.Universe(obmol) assert universe.trajectory.n_frames == n_frames expected = np.array([ - [atom.GetVector().GetX(), - atom.GetVector().GetY(), - atom.GetVector().GetZ()] for atom in OBMolAtomIter(obmol)], + [(coords := atom.GetVector()).GetX(), + coords.GetY(), + coords.GetZ()] for atom in OBMolAtomIter(obmol)], dtype=np.float32) assert_equal(expected, universe.trajectory.coordinate_array[0]) + + def test_no_coordinates(self): + obConversion = ob.OBConversion() + obConversion.SetInFormat("smi") + mol = OBMol() + obConversion.ReadString(mol, "C1=CC=CS1") + mol.AddHydrogens() + universe = mda.Universe(mol) + n_atoms = mol.NumAtoms() + expected = coordinates = np.empty((1, n_atoms, 3), dtype=np.float32) + coordinates[:] = np.nan + assert_equal(universe.trajectory.coordinate_array, expected) From 2ae74d330c502e1474cc4673c3b56bb2d74cdbcf Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Wed, 28 Aug 2024 16:13:30 +1000 Subject: [PATCH 3/4] Included more test files and test cases, and have created raise for obmol's with more than 1 conformer as they cannnot be supported currently --- mda_openbabel_converter/OpenBabel.py | 3 + mda_openbabel_converter/data/1crn.pdb | 310 +- mda_openbabel_converter/data/ChEBI_26355.mol | 98 + .../data/InChI_TestSet.sdf | 195546 +++++++++++++++ mda_openbabel_converter/data/files.py | 5 +- .../data/met-enkaphalin_movie.xyz | 7600 + .../tests/test_openbabel_reader.py | 56 +- 7 files changed, 203607 insertions(+), 11 deletions(-) create mode 100644 mda_openbabel_converter/data/ChEBI_26355.mol create mode 100644 mda_openbabel_converter/data/InChI_TestSet.sdf create mode 100644 mda_openbabel_converter/data/met-enkaphalin_movie.xyz diff --git a/mda_openbabel_converter/OpenBabel.py b/mda_openbabel_converter/OpenBabel.py index bc63781..538f604 100644 --- a/mda_openbabel_converter/OpenBabel.py +++ b/mda_openbabel_converter/OpenBabel.py @@ -46,6 +46,9 @@ def __init__(self, filename: OBMol, **kwargs): """ Converts file to OBMol to AtomGroup """ + n_conf = filename.NumConformers() + if n_conf > 1: + raise("Reader does not support OBMol's with more than one conformer") n_atoms = filename.NumAtoms() coordinates = np.array([ [(coords := atom.GetVector()).GetX(), diff --git a/mda_openbabel_converter/data/1crn.pdb b/mda_openbabel_converter/data/1crn.pdb index 619c065..e784a5b 100644 --- a/mda_openbabel_converter/data/1crn.pdb +++ b/mda_openbabel_converter/data/1crn.pdb @@ -121,12 +121,306 @@ ATOM 30 O PRO 5 9.490 7.519 16.819 1.00 7.44 1CRN 99 ATOM 31 CB PRO 5 8.230 9.957 15.345 1.00 5.11 1CRN 100 ATOM 32 CG PRO 5 7.338 9.786 14.114 1.00 5.24 1CRN 101 ATOM 33 CD PRO 5 8.366 9.804 12.958 1.00 5.20 1CRN 102 -TER 34 PRO 5 1CRN 103 -CONECT 20 19 282 1CRN 104 -CONECT 26 25 229 1CRN 105 -CONECT 116 115 188 1CRN 106 -CONECT 188 116 187 1CRN 107 -CONECT 229 26 228 1CRN 108 -CONECT 282 20 281 1CRN 109 +ATOM 34 N SER 6 8.875 6.686 14.796 1.00 4.83 1CRN 103 +ATOM 35 CA SER 6 8.673 5.314 15.279 1.00 4.45 1CRN 104 +ATOM 36 C SER 6 8.753 4.376 14.083 1.00 4.99 1CRN 105 +ATOM 37 O SER 6 8.726 4.858 12.923 1.00 4.61 1CRN 106 +ATOM 38 CB SER 6 7.340 5.121 15.996 1.00 5.05 1CRN 107 +ATOM 39 OG SER 6 6.274 5.220 15.031 1.00 6.39 1CRN 108 +ATOM 40 N ILE 7 8.881 3.075 14.358 1.00 4.94 1CRN 109 +ATOM 41 CA ILE 7 8.912 2.083 13.258 1.00 6.33 1CRN 110 +ATOM 42 C ILE 7 7.581 2.090 12.506 1.00 5.32 1CRN 111 +ATOM 43 O ILE 7 7.670 2.031 11.245 1.00 6.85 1CRN 112 +ATOM 44 CB ILE 7 9.207 .677 13.924 1.00 8.43 1CRN 113 +ATOM 45 CG1 ILE 7 10.714 .702 14.312 1.00 9.78 1CRN 114 +ATOM 46 CG2 ILE 7 8.811 -.477 12.969 1.00 11.70 1CRN 115 +ATOM 47 CD1 ILE 7 11.185 -.516 15.142 1.00 9.92 1CRN 116 +ATOM 48 N VAL 8 6.458 2.162 13.159 1.00 5.02 1CRN 117 +ATOM 49 CA VAL 8 5.145 2.209 12.453 1.00 6.93 1CRN 118 +ATOM 50 C VAL 8 5.115 3.379 11.461 1.00 5.39 1CRN 119 +ATOM 51 O VAL 8 4.664 3.268 10.343 1.00 6.30 1CRN 120 +ATOM 52 CB VAL 8 3.995 2.354 13.478 1.00 9.64 1CRN 121 +ATOM 53 CG1 VAL 8 2.716 2.891 12.869 1.00 13.85 1CRN 122 +ATOM 54 CG2 VAL 8 3.758 1.032 14.208 1.00 11.97 1CRN 123 +ATOM 55 N ALA 9 5.606 4.546 11.941 1.00 3.73 1CRN 124 +ATOM 56 CA ALA 9 5.598 5.767 11.082 1.00 3.56 1CRN 125 +ATOM 57 C ALA 9 6.441 5.527 9.850 1.00 4.13 1CRN 126 +ATOM 58 O ALA 9 6.052 5.933 8.744 1.00 4.36 1CRN 127 +ATOM 59 CB ALA 9 6.022 6.977 11.891 1.00 4.80 1CRN 128 +ATOM 60 N ARG 10 7.647 4.909 10.005 1.00 3.73 1CRN 129 +ATOM 61 CA ARG 10 8.496 4.609 8.837 1.00 3.38 1CRN 130 +ATOM 62 C ARG 10 7.798 3.609 7.876 1.00 3.47 1CRN 131 +ATOM 63 O ARG 10 7.878 3.778 6.651 1.00 4.67 1CRN 132 +ATOM 64 CB ARG 10 9.847 4.020 9.305 1.00 3.95 1CRN 133 +ATOM 65 CG ARG 10 10.752 3.607 8.149 1.00 4.55 1CRN 134 +ATOM 66 CD ARG 10 11.226 4.699 7.244 1.00 5.89 1CRN 135 +ATOM 67 NE ARG 10 12.143 5.571 8.035 1.00 6.20 1CRN 136 +ATOM 68 CZ ARG 10 12.758 6.609 7.443 1.00 7.52 1CRN 137 +ATOM 69 NH1 ARG 10 12.539 6.932 6.158 1.00 10.68 1CRN 138 +ATOM 70 NH2 ARG 10 13.601 7.322 8.202 1.00 9.48 1CRN 139 +ATOM 71 N SER 11 7.186 2.582 8.445 1.00 5.19 1CRN 140 +ATOM 72 CA SER 11 6.500 1.584 7.565 1.00 4.60 1CRN 141 +ATOM 73 C SER 11 5.382 2.313 6.773 1.00 4.84 1CRN 142 +ATOM 74 O SER 11 5.213 2.016 5.557 1.00 5.84 1CRN 143 +ATOM 75 CB SER 11 5.908 .462 8.400 1.00 5.91 1CRN 144 +ATOM 76 OG SER 11 6.990 -.272 9.012 1.00 8.38 1CRN 145 +ATOM 77 N ASN 12 4.648 3.182 7.446 1.00 3.54 1CRN 146 +ATOM 78 CA ASN 12 3.545 3.935 6.751 1.00 4.57 1CRN 147 +ATOM 79 C ASN 12 4.107 4.851 5.691 1.00 4.14 1CRN 148 +ATOM 80 O ASN 12 3.536 5.001 4.617 1.00 5.52 1CRN 149 +ATOM 81 CB ASN 12 2.663 4.677 7.748 1.00 6.42 1CRN 150 +ATOM 82 CG ASN 12 1.802 3.735 8.610 1.00 8.25 1CRN 151 +ATOM 83 OD1 ASN 12 1.567 2.613 8.165 1.00 12.72 1CRN 152 +ATOM 84 ND2 ASN 12 1.394 4.252 9.767 1.00 9.92 1CRN 153 +ATOM 85 N PHE 13 5.259 5.498 6.005 1.00 3.43 1CRN 154 +ATOM 86 CA PHE 13 5.929 6.358 5.055 1.00 3.49 1CRN 155 +ATOM 87 C PHE 13 6.304 5.578 3.799 1.00 3.40 1CRN 156 +ATOM 88 O PHE 13 6.136 6.072 2.653 1.00 4.07 1CRN 157 +ATOM 89 CB PHE 13 7.183 6.994 5.754 1.00 5.48 1CRN 158 +ATOM 90 CG PHE 13 7.884 8.006 4.883 1.00 5.57 1CRN 159 +ATOM 91 CD1 PHE 13 8.906 7.586 4.027 1.00 6.99 1CRN 160 +ATOM 92 CD2 PHE 13 7.532 9.373 4.983 1.00 6.52 1CRN 161 +ATOM 93 CE1 PHE 13 9.560 8.539 3.194 1.00 8.20 1CRN 162 +ATOM 94 CE2 PHE 13 8.176 10.281 4.145 1.00 6.34 1CRN 163 +ATOM 95 CZ PHE 13 9.141 9.845 3.292 1.00 6.84 1CRN 164 +ATOM 96 N ASN 14 6.900 4.390 3.989 1.00 3.64 1CRN 165 +ATOM 97 CA ASN 14 7.331 3.607 2.791 1.00 4.31 1CRN 166 +ATOM 98 C ASN 14 6.116 3.210 1.915 1.00 3.98 1CRN 167 +ATOM 99 O ASN 14 6.240 3.144 .684 1.00 6.22 1CRN 168 +ATOM 100 CB ASN 14 8.145 2.404 3.240 1.00 5.81 1CRN 169 +ATOM 101 CG ASN 14 9.555 2.856 3.730 1.00 6.82 1CRN 170 +ATOM 102 OD1 ASN 14 10.013 3.895 3.323 1.00 9.43 1CRN 171 +ATOM 103 ND2 ASN 14 10.120 1.956 4.539 1.00 8.21 1CRN 172 +ATOM 104 N VAL 15 4.993 2.927 2.571 1.00 3.76 1CRN 173 +ATOM 105 CA VAL 15 3.782 2.599 1.742 1.00 3.98 1CRN 174 +ATOM 106 C VAL 15 3.296 3.871 1.004 1.00 3.80 1CRN 175 +ATOM 107 O VAL 15 2.947 3.817 -.189 1.00 4.85 1CRN 176 +ATOM 108 CB VAL 15 2.698 1.953 2.608 1.00 4.71 1CRN 177 +ATOM 109 CG1 VAL 15 1.384 1.826 1.806 1.00 6.67 1CRN 178 +ATOM 110 CG2 VAL 15 3.174 .533 3.005 1.00 6.26 1CRN 179 +ATOM 111 N CYS 16 3.321 4.987 1.720 1.00 3.79 1CRN 180 +ATOM 112 CA CYS 16 2.890 6.285 1.126 1.00 3.54 1CRN 181 +ATOM 113 C CYS 16 3.687 6.597 -.111 1.00 3.48 1CRN 182 +ATOM 114 O CYS 16 3.200 7.147 -1.103 1.00 4.63 1CRN 183 +ATOM 115 CB CYS 16 3.039 7.369 2.240 1.00 4.58 1CRN 184 +ATOM 116 SG CYS 16 2.559 9.014 1.649 1.00 5.66 1CRN 185 +ATOM 117 N ARG 17 4.997 6.227 -.100 1.00 3.99 1CRN 186 +ATOM 118 CA ARG 17 5.895 6.489 -1.213 1.00 3.83 1CRN 187 +ATOM 119 C ARG 17 5.738 5.560 -2.409 1.00 3.79 1CRN 188 +ATOM 120 O ARG 17 6.228 5.901 -3.507 1.00 5.39 1CRN 189 +ATOM 121 CB ARG 17 7.370 6.507 -.731 1.00 4.11 1CRN 190 +ATOM 122 CG ARG 17 7.717 7.687 .206 1.00 4.69 1CRN 191 +ATOM 123 CD ARG 17 7.949 8.947 -.615 1.00 5.10 1CRN 192 +ATOM 124 NE ARG 17 9.212 8.856 -1.337 1.00 4.71 1CRN 193 +ATOM 125 CZ ARG 17 9.537 9.533 -2.431 1.00 5.28 1CRN 194 +ATOM 126 NH1 ARG 17 8.659 10.350 -3.032 1.00 6.67 1CRN 195 +ATOM 127 NH2 ARG 17 10.793 9.491 -2.899 1.00 6.41 1CRN 196 +ATOM 128 N LEU 18 5.051 4.411 -2.204 1.00 4.70 1CRN 197 +ATOM 129 CA LEU 18 4.933 3.431 -3.326 1.00 5.46 1CRN 198 +ATOM 130 C LEU 18 4.397 4.014 -4.620 1.00 5.13 1CRN 199 +ATOM 131 O LEU 18 4.988 3.755 -5.687 1.00 5.55 1CRN 200 +ATOM 132 CB LEU 18 4.196 2.184 -2.863 1.00 6.47 1CRN 201 +ATOM 133 CG LEU 18 4.960 1.178 -1.991 1.00 7.43 1CRN 202 +ATOM 134 CD1 LEU 18 3.907 .097 -1.634 1.00 8.70 1CRN 203 +ATOM 135 CD2 LEU 18 6.129 .606 -2.768 1.00 9.39 1CRN 204 +ATOM 136 N PRO 19 3.329 4.795 -4.543 1.00 4.28 1CRN 205 +ATOM 137 CA PRO 19 2.792 5.376 -5.797 1.00 5.38 1CRN 206 +ATOM 138 C PRO 19 3.573 6.540 -6.322 1.00 6.30 1CRN 207 +ATOM 139 O PRO 19 3.260 7.045 -7.422 1.00 9.62 1CRN 208 +ATOM 140 CB PRO 19 1.358 5.766 -5.472 1.00 5.87 1CRN 209 +ATOM 141 CG PRO 19 1.223 5.694 -3.993 1.00 6.47 1CRN 210 +ATOM 142 CD PRO 19 2.421 4.941 -3.408 1.00 6.45 1CRN 211 +ATOM 143 N GLY 20 4.565 7.047 -5.559 1.00 4.94 1CRN 212 +ATOM 144 CA GLY 20 5.366 8.191 -6.018 1.00 5.39 1CRN 213 +ATOM 145 C GLY 20 5.007 9.481 -5.280 1.00 5.03 1CRN 214 +ATOM 146 O GLY 20 5.535 10.510 -5.730 1.00 7.34 1CRN 215 +ATOM 147 N THR 21 4.181 9.438 -4.262 1.00 4.10 1CRN 216 +ATOM 148 CA THR 21 3.767 10.609 -3.513 1.00 3.94 1CRN 217 +ATOM 149 C THR 21 5.017 11.397 -3.042 1.00 3.96 1CRN 218 +ATOM 150 O THR 21 5.947 10.757 -2.523 1.00 5.82 1CRN 219 +ATOM 151 CB THR 21 2.992 10.188 -2.225 1.00 4.13 1CRN 220 +ATOM 152 OG1 THR 21 2.051 9.144 -2.623 1.00 5.45 1CRN 221 +ATOM 153 CG2 THR 21 2.260 11.349 -1.551 1.00 5.41 1CRN 222 +ATOM 154 N PRO 22 4.971 12.703 -3.176 1.00 5.04 1CRN 223 +ATOM 155 CA PRO 22 6.143 13.513 -2.696 1.00 4.69 1CRN 224 +ATOM 156 C PRO 22 6.400 13.233 -1.225 1.00 4.19 1CRN 225 +ATOM 157 O PRO 22 5.485 13.061 -.382 1.00 4.47 1CRN 226 +ATOM 158 CB PRO 22 5.703 14.969 -2.920 1.00 7.12 1CRN 227 +ATOM 159 CG PRO 22 4.676 14.893 -3.996 1.00 7.03 1CRN 228 +ATOM 160 CD PRO 22 3.964 13.567 -3.811 1.00 4.90 1CRN 229 +ATOM 161 N GLU 23 7.728 13.297 -.921 1.00 5.16 1CRN 230 +ATOM 162 CA GLU 23 8.114 13.103 .500 1.00 5.31 1CRN 231 +ATOM 163 C GLU 23 7.427 14.073 1.410 1.00 4.11 1CRN 232 +ATOM 164 O GLU 23 7.036 13.682 2.540 1.00 5.11 1CRN 233 +ATOM 165 CB GLU 23 9.648 13.285 .660 1.00 6.16 1CRN 234 +ATOM 166 CG GLU 23 10.440 12.093 .063 1.00 7.48 1CRN 235 +ATOM 167 CD GLU 23 11.941 12.170 .391 1.00 9.40 1CRN 236 +ATOM 168 OE1 GLU 23 12.416 13.225 .681 1.00 10.40 1CRN 237 +ATOM 169 OE2 GLU 23 12.539 11.070 .292 1.00 13.32 1CRN 238 +ATOM 170 N ALA 24 7.212 15.334 .966 1.00 4.56 1CRN 239 +ATOM 171 CA ALA 24 6.614 16.317 1.913 1.00 4.49 1CRN 240 +ATOM 172 C ALA 24 5.212 15.936 2.350 1.00 4.10 1CRN 241 +ATOM 173 O ALA 24 4.782 16.166 3.495 1.00 5.64 1CRN 242 +ATOM 174 CB ALA 24 6.605 17.695 1.246 1.00 5.80 1CRN 243 +ATOM 175 N ILE 25 4.445 15.318 1.405 1.00 4.37 1CRN 244 +ATOM 176 CA ILE 25 3.074 14.894 1.756 1.00 5.44 1CRN 245 +ATOM 177 C ILE 25 3.085 13.643 2.645 1.00 4.32 1CRN 246 +ATOM 178 O ILE 25 2.315 13.523 3.578 1.00 4.72 1CRN 247 +ATOM 179 CB ILE 25 2.204 14.637 .462 1.00 6.42 1CRN 248 +ATOM 180 CG1 ILE 25 1.815 16.048 -.129 1.00 7.50 1CRN 249 +ATOM 181 CG2 ILE 25 .903 13.864 .811 1.00 7.65 1CRN 250 +ATOM 182 CD1 ILE 25 .756 16.761 .757 1.00 7.80 1CRN 251 +ATOM 183 N CYS 26 4.032 12.764 2.313 1.00 3.92 1CRN 252 +ATOM 184 CA CYS 26 4.180 11.549 3.187 1.00 4.37 1CRN 253 +ATOM 185 C CYS 26 4.632 11.944 4.596 1.00 3.95 1CRN 254 +ATOM 186 O CYS 26 4.227 11.252 5.547 1.00 4.74 1CRN 255 +ATOM 187 CB CYS 26 5.038 10.518 2.539 1.00 4.63 1CRN 256 +ATOM 188 SG CYS 26 4.349 9.794 1.022 1.00 5.61 1CRN 257 +ATOM 189 N ALA 27 5.408 13.012 4.694 1.00 3.89 1CRN 258 +ATOM 190 CA ALA 27 5.879 13.502 6.026 1.00 4.43 1CRN 259 +ATOM 191 C ALA 27 4.696 13.908 6.882 1.00 4.26 1CRN 260 +ATOM 192 O ALA 27 4.528 13.422 8.025 1.00 5.44 1CRN 261 +ATOM 193 CB ALA 27 6.880 14.615 5.830 1.00 5.36 1CRN 262 +ATOM 194 N THR 28 3.827 14.802 6.358 1.00 4.53 1CRN 263 +ATOM 195 CA THR 28 2.691 15.221 7.194 1.00 5.08 1CRN 264 +ATOM 196 C THR 28 1.672 14.132 7.434 1.00 4.62 1CRN 265 +ATOM 197 O THR 28 .947 14.112 8.468 1.00 7.80 1CRN 266 +ATOM 198 CB THR 28 1.986 16.520 6.614 1.00 6.03 1CRN 267 +ATOM 199 OG1 THR 28 1.664 16.221 5.230 1.00 7.19 1CRN 268 +ATOM 200 CG2 THR 28 2.914 17.739 6.700 1.00 7.34 1CRN 269 +ATOM 201 N TYR 29 1.621 13.190 6.511 1.00 5.01 1CRN 270 +ATOM 202 CA TYR 29 .715 12.045 6.657 1.00 6.60 1CRN 271 +ATOM 203 C TYR 29 1.125 11.125 7.815 1.00 4.92 1CRN 272 +ATOM 204 O TYR 29 .286 10.632 8.545 1.00 7.13 1CRN 273 +ATOM 205 CB TYR 29 .755 11.229 5.322 1.00 9.66 1CRN 274 +ATOM 206 CG TYR 29 -.203 10.044 5.354 1.00 11.56 1CRN 275 +ATOM 207 CD1 TYR 29 -1.547 10.337 5.645 1.00 12.85 1CRN 276 +ATOM 208 CD2 TYR 29 .193 8.750 5.100 1.00 14.44 1CRN 277 +ATOM 209 CE1 TYR 29 -2.496 9.329 5.673 1.00 16.61 1CRN 278 +ATOM 210 CE2 TYR 29 -.801 7.705 5.156 1.00 17.11 1CRN 279 +ATOM 211 CZ TYR 29 -2.079 8.031 5.430 1.00 19.99 1CRN 280 +ATOM 212 OH TYR 29 -3.097 7.057 5.458 1.00 28.98 1CRN 281 +ATOM 213 N THR 30 2.470 10.984 7.995 1.00 5.31 1CRN 282 +ATOM 214 CA THR 30 2.986 9.994 8.950 1.00 5.70 1CRN 283 +ATOM 215 C THR 30 3.609 10.505 10.230 1.00 6.28 1CRN 284 +ATOM 216 O THR 30 3.766 9.715 11.186 1.00 8.77 1CRN 285 +ATOM 217 CB THR 30 4.076 9.103 8.225 1.00 6.55 1CRN 286 +ATOM 218 OG1 THR 30 5.125 10.027 7.824 1.00 6.57 1CRN 287 +ATOM 219 CG2 THR 30 3.493 8.324 7.035 1.00 7.29 1CRN 288 +ATOM 220 N GLY 31 3.984 11.764 10.241 1.00 4.99 1CRN 289 +ATOM 221 CA GLY 31 4.769 12.336 11.360 1.00 5.50 1CRN 290 +ATOM 222 C GLY 31 6.255 12.243 11.106 1.00 4.19 1CRN 291 +ATOM 223 O GLY 31 7.037 12.750 11.954 1.00 6.12 1CRN 292 +ATOM 224 N CYS 32 6.710 11.631 9.992 1.00 4.30 1CRN 293 +ATOM 225 CA CYS 32 8.140 11.694 9.635 1.00 4.89 1CRN 294 +ATOM 226 C CYS 32 8.500 13.141 9.206 1.00 5.50 1CRN 295 +ATOM 227 O CYS 32 7.581 13.949 8.944 1.00 5.82 1CRN 296 +ATOM 228 CB CYS 32 8.504 10.686 8.530 1.00 4.66 1CRN 297 +ATOM 229 SG CYS 32 8.048 8.987 8.881 1.00 5.33 1CRN 298 +ATOM 230 N ILE 33 9.793 13.410 9.173 1.00 6.02 1CRN 299 +ATOM 231 CA ILE 33 10.280 14.760 8.823 1.00 5.24 1CRN 300 +ATOM 232 C ILE 33 11.346 14.658 7.743 1.00 5.16 1CRN 301 +ATOM 233 O ILE 33 11.971 13.583 7.552 1.00 7.19 1CRN 302 +ATOM 234 CB ILE 33 10.790 15.535 10.085 1.00 5.49 1CRN 303 +ATOM 235 CG1 ILE 33 12.059 14.803 10.671 1.00 6.85 1CRN 304 +ATOM 236 CG2 ILE 33 9.684 15.686 11.138 1.00 6.45 1CRN 305 +ATOM 237 CD1 ILE 33 12.733 15.676 11.781 1.00 8.94 1CRN 306 +ATOM 238 N ILE 34 11.490 15.773 7.038 1.00 5.52 1CRN 307 +ATOM 239 CA ILE 34 12.552 15.877 6.036 1.00 6.82 1CRN 308 +ATOM 240 C ILE 34 13.590 16.917 6.560 1.00 6.92 1CRN 309 +ATOM 241 O ILE 34 13.168 18.006 6.945 1.00 9.22 1CRN 310 +ATOM 242 CB ILE 34 11.987 16.360 4.681 1.00 8.11 1CRN 311 +ATOM 243 CG1 ILE 34 10.914 15.338 4.163 1.00 9.59 1CRN 312 +ATOM 244 CG2 ILE 34 13.131 16.517 3.629 1.00 9.73 1CRN 313 +ATOM 245 CD1 ILE 34 10.151 16.024 2.938 1.00 13.41 1CRN 314 +ATOM 246 N ILE 35 14.856 16.493 6.536 1.00 7.06 1CRN 315 +ATOM 247 CA ILE 35 15.930 17.454 6.941 1.00 7.52 1CRN 316 +ATOM 248 C ILE 35 16.913 17.550 5.819 1.00 6.63 1CRN 317 +ATOM 249 O ILE 35 17.097 16.660 4.970 1.00 7.90 1CRN 318 +ATOM 250 CB ILE 35 16.622 16.995 8.285 1.00 8.07 1CRN 319 +ATOM 251 CG1 ILE 35 17.360 15.651 8.067 1.00 9.41 1CRN 320 +ATOM 252 CG2 ILE 35 15.592 16.974 9.434 1.00 9.46 1CRN 321 +ATOM 253 CD1 ILE 35 18.298 15.206 9.219 1.00 9.85 1CRN 322 +ATOM 254 N PRO 36 17.664 18.669 5.806 1.00 8.07 1CRN 323 +ATOM 255 CA PRO 36 18.635 18.861 4.738 1.00 8.78 1CRN 324 +ATOM 256 C PRO 36 19.925 18.042 4.949 1.00 8.31 1CRN 325 +ATOM 257 O PRO 36 20.593 17.742 3.945 1.00 9.09 1CRN 326 +ATOM 258 CB PRO 36 18.945 20.364 4.783 1.00 9.67 1CRN 327 +ATOM 259 CG PRO 36 18.238 20.937 5.908 1.00 10.15 1CRN 328 +ATOM 260 CD PRO 36 17.371 19.900 6.596 1.00 9.53 1CRN 329 +ATOM 261 N GLY 37 20.172 17.730 6.217 1.00 8.48 1CRN 330 +ATOM 262 CA GLY 37 21.452 16.969 6.513 1.00 9.20 1CRN 331 +ATOM 263 C GLY 37 21.143 15.478 6.427 1.00 10.41 1CRN 332 +ATOM 264 O GLY 37 20.138 15.023 5.878 1.00 12.06 1CRN 333 +ATOM 265 N ALA 38 22.055 14.701 7.032 1.00 9.24 1CRN 334 +ATOM 266 CA ALA 38 22.019 13.242 7.020 1.00 9.24 1CRN 335 +ATOM 267 C ALA 38 21.944 12.628 8.396 1.00 9.60 1CRN 336 +ATOM 268 O ALA 38 21.869 11.387 8.435 1.00 13.65 1CRN 337 +ATOM 269 CB ALA 38 23.246 12.697 6.275 1.00 10.43 1CRN 338 +ATOM 270 N THR 39 21.894 13.435 9.436 1.00 8.70 1CRN 339 +ATOM 271 CA THR 39 21.936 12.911 10.809 1.00 9.46 1CRN 340 +ATOM 272 C THR 39 20.615 13.191 11.521 1.00 8.32 1CRN 341 +ATOM 273 O THR 39 20.357 14.317 11.948 1.00 9.89 1CRN 342 +ATOM 274 CB THR 39 23.131 13.601 11.593 1.00 10.72 1CRN 343 +ATOM 275 OG1 THR 39 24.284 13.401 10.709 1.00 11.66 1CRN 344 +ATOM 276 CG2 THR 39 23.340 12.935 12.962 1.00 11.81 1CRN 345 +ATOM 277 N CYS 40 19.827 12.110 11.642 1.00 7.64 1CRN 346 +ATOM 278 CA CYS 40 18.504 12.312 12.298 1.00 8.05 1CRN 347 +ATOM 279 C CYS 40 18.684 12.451 13.784 1.00 7.63 1CRN 348 +ATOM 280 O CYS 40 19.533 11.718 14.362 1.00 9.64 1CRN 349 +ATOM 281 CB CYS 40 17.582 11.117 11.996 1.00 7.80 1CRN 350 +ATOM 282 SG CYS 40 17.199 10.929 10.237 1.00 7.30 1CRN 351 +ATOM 283 N PRO 41 17.880 13.266 14.426 1.00 8.00 1CRN 352 +ATOM 284 CA PRO 41 17.924 13.421 15.877 1.00 8.96 1CRN 353 +ATOM 285 C PRO 41 17.392 12.206 16.594 1.00 9.06 1CRN 354 +ATOM 286 O PRO 41 16.652 11.368 16.033 1.00 8.82 1CRN 355 +ATOM 287 CB PRO 41 17.076 14.658 16.145 1.00 10.39 1CRN 356 +ATOM 288 CG PRO 41 16.098 14.689 14.997 1.00 10.99 1CRN 357 +ATOM 289 CD PRO 41 16.859 14.150 13.779 1.00 10.49 1CRN 358 +ATOM 290 N GLY 42 17.728 12.124 17.884 1.00 7.55 1CRN 359 +ATOM 291 CA GLY 42 17.334 10.956 18.691 1.00 8.00 1CRN 360 +ATOM 292 C GLY 42 15.875 10.688 18.871 1.00 7.22 1CRN 361 +ATOM 293 O GLY 42 15.434 9.550 19.166 1.00 8.41 1CRN 362 +ATOM 294 N ASP 43 15.036 11.747 18.715 1.00 5.54 1CRN 363 +ATOM 295 CA ASP 43 13.564 11.573 18.836 1.00 5.85 1CRN 364 +ATOM 296 C ASP 43 12.936 11.227 17.470 1.00 5.87 1CRN 365 +ATOM 297 O ASP 43 11.720 11.040 17.428 1.00 7.29 1CRN 366 +ATOM 298 CB ASP 43 12.933 12.737 19.580 1.00 6.72 1CRN 367 +ATOM 299 CG ASP 43 13.140 14.094 18.958 1.00 8.59 1CRN 368 +ATOM 300 OD1 ASP 43 14.109 14.303 18.212 1.00 9.59 1CRN 369 +ATOM 301 OD2 ASP 43 12.267 14.963 19.265 1.00 11.45 1CRN 370 +ATOM 302 N TYR 44 13.725 11.174 16.425 1.00 5.22 1CRN 371 +ATOM 303 CA TYR 44 13.257 10.745 15.081 1.00 5.56 1CRN 372 +ATOM 304 C TYR 44 14.275 9.687 14.612 1.00 4.61 1CRN 373 +ATOM 305 O TYR 44 14.930 9.862 13.568 1.00 6.04 1CRN 374 +ATOM 306 CB TYR 44 13.200 11.914 14.071 1.00 5.41 1CRN 375 +ATOM 307 CG TYR 44 12.000 12.819 14.399 1.00 5.34 1CRN 376 +ATOM 308 CD1 TYR 44 12.119 13.853 15.332 1.00 6.59 1CRN 377 +ATOM 309 CD2 TYR 44 10.775 12.617 13.762 1.00 5.94 1CRN 378 +ATOM 310 CE1 TYR 44 11.045 14.675 15.610 1.00 5.97 1CRN 379 +ATOM 311 CE2 TYR 44 9.676 13.433 14.048 1.00 5.17 1CRN 380 +ATOM 312 CZ TYR 44 9.802 14.456 14.996 1.00 5.96 1CRN 381 +ATOM 313 OH TYR 44 8.740 15.265 15.269 1.00 8.60 1CRN 382 +ATOM 314 N ALA 45 14.342 8.640 15.422 1.00 4.76 1CRN 383 +ATOM 315 CA ALA 45 15.445 7.667 15.246 1.00 5.89 1CRN 384 +ATOM 316 C ALA 45 15.171 6.533 14.280 1.00 6.67 1CRN 385 +ATOM 317 O ALA 45 16.093 5.705 14.039 1.00 7.56 1CRN 386 +ATOM 318 CB ALA 45 15.680 7.099 16.682 1.00 6.82 1CRN 387 +ATOM 319 N ASN 46 13.966 6.502 13.739 1.00 5.80 1CRN 388 +ATOM 320 CA ASN 46 13.512 5.395 12.878 1.00 6.15 1CRN 389 +ATOM 321 C ASN 46 13.311 5.853 11.455 1.00 6.61 1CRN 390 +ATOM 322 O ASN 46 13.733 6.929 11.026 1.00 7.18 1CRN 391 +ATOM 323 CB ASN 46 12.266 4.769 13.501 1.00 7.27 1CRN 392 +ATOM 324 CG ASN 46 12.538 4.304 14.922 1.00 7.98 1CRN 393 +ATOM 325 OD1 ASN 46 11.982 4.849 15.886 1.00 11.00 1CRN 394 +ATOM 326 ND2 ASN 46 13.407 3.298 15.015 1.00 10.32 1CRN 395 +ATOM 327 OXT ASN 46 12.703 4.973 10.746 1.00 7.86 1CRN 396 +TER 328 ASN 46 1CRN 397 +CONECT 20 19 282 1CRN 398 +CONECT 26 25 229 1CRN 399 +CONECT 116 115 188 1CRN 400 +CONECT 188 116 187 1CRN 401 +CONECT 229 26 228 1CRN 402 +CONECT 282 20 281 1CRN 403 MASTER 62 0 0 2 2 1 0 6 327 1 6 4 1CRND 6 -END 1CRN 111 +END 1CRN 405 \ No newline at end of file diff --git a/mda_openbabel_converter/data/ChEBI_26355.mol b/mda_openbabel_converter/data/ChEBI_26355.mol new file mode 100644 index 0000000..f91c188 --- /dev/null +++ b/mda_openbabel_converter/data/ChEBI_26355.mol @@ -0,0 +1,98 @@ + + Marvin 01281309122D + + 43 50 0 0 0 0 999 V2000 + 10.0400 -6.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9791 -5.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6887 -4.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4191 -5.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3583 -6.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7757 -7.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3583 -7.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4191 -8.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6887 -9.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9791 -8.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0400 -7.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6226 -7.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 0 +209210 2 0 0 0 0 + 40 41 1 0 0 0 0 +210211 1 0 0 0 0 +211212 2 0 0 0 0 + 95 96 3 0 0 0 0 +212213 1 0 0 0 0 +213214 2 0 0 0 0 +214209 1 0 0 0 0 +216217 2 0 0 0 0 + 97 98 2 0 0 0 0 + 98 99 1 0 0 0 0 +215216 1 0 0 0 0 +217218 1 0 0 0 0 +218219 2 0 0 0 0 +219215 1 0 0 0 0 +215212 1 0 0 0 0 + 99100 2 0 0 0 0 +218220 1 0 0 0 0 +217208 1 0 0 0 0 +220198 1 0 0 0 0 + 39 40 1 0 0 0 0 +100101 1 0 0 0 0 +221222 2 0 0 0 0 + 41 42 2 0 0 0 0 +222223 1 0 0 0 0 +101102 2 0 0 0 0 +223224 2 0 0 0 0 +102 97 1 0 0 0 0 +224225 1 0 0 0 0 + 42 43 1 0 0 0 0 +225226 2 0 0 0 0 +226221 1 0 0 0 0 + 43 39 2 0 0 0 0 +103104 2 0 0 0 0 +227228 2 0 0 0 0 + 13 14 3 0 0 0 0 +228229 1 0 0 0 0 +104105 1 0 0 0 0 +229230 2 0 0 0 0 +230231 1 0 0 0 0 +105106 2 0 0 0 0 +231232 2 0 0 0 0 +232227 1 0 0 0 0 + 44 45 1 0 0 0 0 +230233 1 0 0 0 0 +106107 1 0 0 0 0 +233234 1 0 0 0 0 + 15 14 1 0 0 0 0 +234235 2 0 0 0 0 +107108 2 0 0 0 0 +234236 2 0 0 0 0 +234221 1 0 0 0 0 +108103 1 0 0 0 0 +224237 1 0 0 0 0 +239240 1 0 0 0 0 + 44 46 1 0 0 0 0 +109110 1 0 0 0 0 +106110 1 0 0 0 0 +102110 1 0 0 0 0 +238239 1 0 0 0 0 +240241 1 0 0 0 0 +241242 1 0 0 0 0 +242238 1 0 0 0 0 + 95110 1 0 0 0 0 +242243 2 0 0 0 0 +M CHG 8 3 -1 4 1 18 -1 21 1 33 -1 35 1 48 1 55 -1 +M CHG 8 74 1 75 -2 94 1 110 1 129 -1 130 1 140 -1 155 1 +M CHG 8 156 -1 164 1 165 -1 172 1 174 -1 183 -1 192 1 217 1 +M CHG 5 220 -1 230 1 233 -1 242 1 243 -1 +M END +> +zwitterions_2 + +$$$$ diff --git a/mda_openbabel_converter/data/files.py b/mda_openbabel_converter/data/files.py index cea1893..f8a39c6 100644 --- a/mda_openbabel_converter/data/files.py +++ b/mda_openbabel_converter/data/files.py @@ -14,4 +14,7 @@ from importlib.resources import files MDANALYSIS_LOGO = files("mda_openbabel_converter") / "data" / "mda.txt" -CRN = files("mda_openbabel_converter") / "data" / "1crn.pdb" \ No newline at end of file +CRN = files("mda_openbabel_converter") / "data" / "1crn.pdb" +HEME = files("mda_openbabel_converter") / "data" / "ChEBI_26355.mol" +COMPLEX_SDF = files("mda_openbabel_converter") / "data" / "InChI_TestSet.sdf" +MET_ENKAPH_MOVIE = files("mda_openbabel_converter") / "data" / "met-enkaphalin_movie.xyz" \ No newline at end of file diff --git a/mda_openbabel_converter/data/met-enkaphalin_movie.xyz b/mda_openbabel_converter/data/met-enkaphalin_movie.xyz new file mode 100644 index 0000000..1a69c47 --- /dev/null +++ b/mda_openbabel_converter/data/met-enkaphalin_movie.xyz @@ -0,0 +1,7600 @@ + 74 + 2.500000000000000000 +N 0.320 1.340 1.141 +H -0.607 1.279 0.723 +C 0.424 0.280 2.120 +H 1.123 -0.461 1.729 +C 1.016 0.828 3.417 +H 2.040 1.181 3.288 +H 0.423 1.690 3.735 +C 1.066 -0.179 4.540 +C 1.974 -1.246 4.518 +H 2.749 -1.294 3.768 +C 1.894 -2.223 5.518 +H 2.616 -3.029 5.467 +C 0.837 -2.206 6.439 +O 0.839 -3.112 7.455 +H 0.589 -2.629 8.248 +C -0.070 -1.140 6.468 +H -0.846 -1.190 7.223 +C 0.013 -0.167 5.465 +H -0.709 0.634 5.428 +C -0.954 -0.351 2.264 +O -1.904 0.374 2.553 +N -0.989 -1.688 2.237 +H -0.186 -2.274 2.069 +C -2.185 -2.495 2.149 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a/mda_openbabel_converter/tests/test_openbabel_reader.py +++ b/mda_openbabel_converter/tests/test_openbabel_reader.py @@ -4,7 +4,7 @@ import openbabel from openbabel import openbabel as ob from openbabel.openbabel import OBMol, OBConversion, GetSymbol, OBMolAtomIter -from mda_openbabel_converter.data.files import CRN +from mda_openbabel_converter.data.files import CRN, HEME, COMPLEX_SDF, MET_ENKAPH_MOVIE import mda_openbabel_converter import pytest # version 8.2.2 @@ -13,6 +13,8 @@ from numpy.testing import assert_equal, assert_allclose from MDAnalysisTests.topology.base import ParserBase from MDAnalysis.core.topology import Topology +# from MDAnalysis.core.universe import Merge +from MDAnalysis.coordinates.chain import ChainReader import mda_openbabel_converter.OpenBabel @@ -23,7 +25,7 @@ class TestOpenBabelReader(object): def n_frames(self): return 1 - def test_coordinates(self, n_frames): + def test_coordinates_crn(self, n_frames): obconversion = ob.OBConversion() obconversion.SetInFormat("pdb") obmol = ob.OBMol() @@ -37,6 +39,56 @@ def test_coordinates(self, n_frames): dtype=np.float32) assert_equal(expected, universe.trajectory.coordinate_array[0]) + def test_coordinates_heme(self, n_frames): + obconversion = ob.OBConversion() + obconversion.SetInFormat("mol") + obmol = ob.OBMol() + obconversion.ReadFile(obmol, HEME.as_posix()) + universe = mda.Universe(obmol) + assert universe.trajectory.n_frames == n_frames + expected = np.array([ + [(coords := atom.GetVector()).GetX(), + coords.GetY(), + coords.GetZ()] for atom in OBMolAtomIter(obmol)], + dtype=np.float32) + assert_equal(expected, universe.trajectory.coordinate_array[0]) + + def test_coordinates_complex(self, n_frames): + obconversion = ob.OBConversion() + obconversion.SetInFormat("mol") + obmol = ob.OBMol() + obconversion.ReadFile(obmol, COMPLEX_SDF.as_posix()) + universe = mda.Universe(obmol) + assert universe.trajectory.n_frames == n_frames + expected = np.array([ + [(coords := atom.GetVector()).GetX(), + coords.GetY(), + coords.GetZ()] for atom in OBMolAtomIter(obmol)], + dtype=np.float32) + assert_equal(expected, universe.trajectory.coordinate_array[0]) + + # def test_multiple_conformer(self): + # obconversion = ob.OBConversion() + # obconversion.SetInFormat("xyz") + # obmol = ob.OBMol() + # notatend = obconversion.ReadFile(obmol, MET_ENKAPH_MOVIE.as_posix()) + # obmol_master = ob.OBMol() + # obconversion.ReadFile(obmol_master, MET_ENKAPH_MOVIE.as_posix()) + # index = 0 + # while notatend: + # # temp = obmol_master.GetConformer(0) + # # obmol.CopyConformer(temp, 0) + # #obmol_master.AddConformer(temp) + + # print(obmol.GetConformer(0)) + # temp = obmol.GetConformer(0) + # obmol_master.AddConformer(temp) + + # obmol = ob.OBMol() + # notatend = obconversion.Read(obmol) + # print(obmol_master.NumConformers()) + # assert 1 == 0 + def test_no_coordinates(self): obConversion = ob.OBConversion() obConversion.SetInFormat("smi") From 491a7f9c10ba9635fbc4dd8b84ed67ee86147843 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Tue, 10 Sep 2024 19:48:03 +1000 Subject: [PATCH 4/4] Finalise test and handling for multi-conformer (aka trajectory) containing OBMols --- mda_openbabel_converter/OpenBabel.py | 29 ++++++++---- .../tests/test_openbabel_reader.py | 44 ++++++++++--------- 2 files changed, 45 insertions(+), 28 deletions(-) diff --git a/mda_openbabel_converter/OpenBabel.py b/mda_openbabel_converter/OpenBabel.py index 538f604..bcba3ae 100644 --- a/mda_openbabel_converter/OpenBabel.py +++ b/mda_openbabel_converter/OpenBabel.py @@ -46,15 +46,28 @@ def __init__(self, filename: OBMol, **kwargs): """ Converts file to OBMol to AtomGroup """ - n_conf = filename.NumConformers() - if n_conf > 1: - raise("Reader does not support OBMol's with more than one conformer") n_atoms = filename.NumAtoms() - coordinates = np.array([ - [(coords := atom.GetVector()).GetX(), - coords.GetY(), - coords.GetZ()] for atom in OBMolAtomIter(filename)], - dtype=np.float32) + # single position + if filename.NumConformers() == 1: + coordinates = np.array([ + [(coords := atom.GetVector()).GetX(), + coords.GetY(), + coords.GetZ()] for atom in OBMolAtomIter(filename)], + dtype=np.float32) + else: + # multiple conformers, such as for a trajectory + numConf = filename.NumConformers() + coordinates = np.zeros((numConf, n_atoms, 3)) + for conf_id in range(numConf): + filename.SetConformer(conf_id) + for atom in OBMolAtomIter(filename): + coordinates_inner = np.array([ + [(coords := atom.GetVector()).GetX(), + coords.GetY(), + coords.GetZ()] for atom in OBMolAtomIter(filename)], + dtype=np.float32) + coordinates[conf_id] = coordinates_inner + # no coordinates present if not np.any(coordinates): warnings.warn("No coordinates found in the OBMol") coordinates = np.empty((1, n_atoms, 3), dtype=np.float32) diff --git a/mda_openbabel_converter/tests/test_openbabel_reader.py b/mda_openbabel_converter/tests/test_openbabel_reader.py index c31c4c8..5dc3dbc 100644 --- a/mda_openbabel_converter/tests/test_openbabel_reader.py +++ b/mda_openbabel_converter/tests/test_openbabel_reader.py @@ -67,27 +67,31 @@ def test_coordinates_complex(self, n_frames): dtype=np.float32) assert_equal(expected, universe.trajectory.coordinate_array[0]) - # def test_multiple_conformer(self): - # obconversion = ob.OBConversion() - # obconversion.SetInFormat("xyz") - # obmol = ob.OBMol() - # notatend = obconversion.ReadFile(obmol, MET_ENKAPH_MOVIE.as_posix()) - # obmol_master = ob.OBMol() - # obconversion.ReadFile(obmol_master, MET_ENKAPH_MOVIE.as_posix()) - # index = 0 - # while notatend: - # # temp = obmol_master.GetConformer(0) - # # obmol.CopyConformer(temp, 0) - # #obmol_master.AddConformer(temp) + def test_multiple_conformer(self): + ob_conversion = ob.OBConversion() + ob_conversion.SetInFormat("smi") + mol = ob.OBMol() + ob_conversion.ReadString(mol, "CC(=O)OC1=CC=CC=C1C(=O)O") + assert mol.AddHydrogens() - # print(obmol.GetConformer(0)) - # temp = obmol.GetConformer(0) - # obmol_master.AddConformer(temp) - - # obmol = ob.OBMol() - # notatend = obconversion.Read(obmol) - # print(obmol_master.NumConformers()) - # assert 1 == 0 + # build basic 3D coordinates + builder = ob.OBBuilder() + assert builder.Build(mol) + + # generate multiconfs + confsearch = ob.OBConformerSearch() + num_conformers = 3 + confsearch.Setup(mol, num_conformers) + confsearch.Search() + confsearch.GetConformers(mol) + assert mol.NumConformers() == 3 + + # convert to Universe + universe = mda.Universe(mol) + n_atoms = mol.NumAtoms() + expected_coordinates = np.empty((mol.NumConformers(), n_atoms, 3)) + expected_shape = expected_coordinates.shape + assert_equal(universe.trajectory.coordinate_array.shape, expected_shape) def test_no_coordinates(self): obConversion = ob.OBConversion()