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Commit 6ce43393 authored by peastman's avatar peastman
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Implemented matching of residues to multi-residue patches

parent af2e3c2f
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Showing with 1093 additions and 27 deletions
wrappers/python/simtk/openmm/app/forcefield.py
View file @ 6ce43393
...@@ -178,8 +178,8 @@ class ForceField(object): ...@@ -178,8 +178,8 @@ class ForceField(object):
for residue in tree.getroot().find('Residues').findall('Residue'): for residue in tree.getroot().find('Residues').findall('Residue'):
resName = residue.attrib['name'] resName = residue.attrib['name']
template = ForceField._TemplateData(resName) template = ForceField._TemplateData(resName)
if 'overload' in residue.attrib: if 'override' in residue.attrib:
template.overloadLevel = int(residue.attrib['overload']) template.overrideLevel = int(residue.attrib['override'])
atomIndices = {} atomIndices = {}
for atom in residue.findall('Atom'): for atom in residue.findall('Atom'):
params = {} params = {}
...@@ -323,28 +323,27 @@ class ForceField(object): ...@@ -323,28 +323,27 @@ class ForceField(object):
def registerResidueTemplate(self, template): def registerResidueTemplate(self, template):
"""Register a new residue template.""" """Register a new residue template."""
if template.name in self._templates:
# There is already a template with this name, so check the override levels.
existingTemplate = self._templates[template.name]
if template.overrideLevel < existingTemplate.overrideLevel:
# The existing one takes precedence, so just return.
return
if template.overrideLevel > existingTemplate.overrideLevel:
# We need to delete the existing template.
del self._templates[template.name]
existingSignature = _createResidueSignature([atom.element for atom in existingTemplate.atoms])
self._templateSignatures[existingSignature].remove(existingTemplate)
else:
raise ValueError('Residue template %s with the same override level %d already exists.' % (template.name, template.overrideLevel))
# Register the template.
self._templates[template.name] = template self._templates[template.name] = template
signature = _createResidueSignature([atom.element for atom in template.atoms]) signature = _createResidueSignature([atom.element for atom in template.atoms])
if signature in self._templateSignatures: if signature in self._templateSignatures:
registered = False self._templateSignatures[signature].append(template)
for regtemplate in self._templateSignatures[signature]:
if regtemplate.name == template.name:
if regtemplate.overloadLevel > template.overloadLevel:
# ok to break - this is done every time a template is
# registered so there can only be one already existing
# with same name at a time
registered = True
break
elif regtemplate.overloadLevel < template.overloadLevel:
self._templateSignatures[signature].remove(regtemplate)
self._templateSignatures[signature].append(template)
registered = True
else:
raise Exception('Residue template %s with the same overloadLevel %d already exists.' %
(template.name, template.overloadLevel)
)
if not registered:
self._templateSignatures[signature].append(template)
else: else:
self._templateSignatures[signature] = [template] self._templateSignatures[signature] = [template]
...@@ -506,7 +505,7 @@ class ForceField(object): ...@@ -506,7 +505,7 @@ class ForceField(object):
self.virtualSites = [] self.virtualSites = []
self.bonds = [] self.bonds = []
self.externalBonds = [] self.externalBonds = []
self.overloadLevel = 0 self.overrideLevel = 0
def getAtomIndexByName(self, atom_name): def getAtomIndexByName(self, atom_name):
"""Look up an atom index by atom name, providing a helpful error message if not found.""" """Look up an atom index by atom name, providing a helpful error message if not found."""
...@@ -650,7 +649,7 @@ class ForceField(object): ...@@ -650,7 +649,7 @@ class ForceField(object):
for atom1, atom2 in template.bonds: for atom1, atom2 in template.bonds:
a1 = template.atoms[atom1] a1 = template.atoms[atom1]
a2 = template.atoms[atom2] a2 = template.atoms[atom2]
if (a1.name, a2.name) not in deletedBonds and (a2.name, a1.name) not in deletedBonds: if a1 in atomMap and a2 in atomMap and (a1.name, a2.name) not in deletedBonds and (a2.name, a1.name) not in deletedBonds:
newTemplate.addBond(atomMap[a1], atomMap[a2]) newTemplate.addBond(atomMap[a1], atomMap[a2])
deletedExternalBonds = [atom.name for atom in self.deletedExternalBonds if atom.residue == index] deletedExternalBonds = [atom.name for atom in self.deletedExternalBonds if atom.residue == index]
for atom in template.externalBonds: for atom in template.externalBonds:
...@@ -1341,6 +1340,76 @@ def _applyPatchesToMatchResidues(forcefield, data, residues, bondedToAtom): ...@@ -1341,6 +1340,76 @@ def _applyPatchesToMatchResidues(forcefield, data, residues, bondedToAtom):
unmatchedResidues.append(res) unmatchedResidues.append(res)
else: else:
data.recordMatchedAtomParameters(res, template, matches) data.recordMatchedAtomParameters(res, template, matches)
if len(unmatchedResidues) == 0:
return []
# We need to consider multi-residue patches. This can easily lead to a combinatorial explosion, so we make a simplifying
# assumption: that no residue is affected by more than one multi-residue patch (in addition to any number of single-residue
# patches). Record all multi-residue patches, and the templates they can be applied to.
patches = {}
maxPatchSize = 0
for patch in forcefield._patches.values():
if patch.numResidues > 1:
patches[patch.name] = [[] for i in range(patch.numResidues)]
maxPatchSize = max(maxPatchSize, patch.numResidues)
if maxPatchSize == 0:
return unmatchedResidues # There aren't any multi-residue patches
for templateName in forcefield._templatePatches:
for patchName, patchResidueIndex in forcefield._templatePatches[templateName]:
if patchName in patches:
# The patch should accept this template, *and* all patched versions of it generated above.
patches[patchName][patchResidueIndex].append(forcefield._templates[templateName])
if templateName in patchedTemplates:
patches[patchName][patchResidueIndex] += patchedTemplates[templateName]
# Record which unmatched residues are bonded to each other.
bonds = set()
topology = residues[0].chain.topology
for atom1, atom2 in topology.bonds():
if atom1.residue != atom2.residue:
res1 = atom1.residue
res2 = atom2.residue
if res1 in unmatchedResidues and res2 in unmatchedResidues:
bond = tuple(sorted((res1, res2), key=lambda x: x.index))
if bond not in bonds:
bonds.add(bond)
# Identify clusters of unmatched residues that are all bonded to each other. These are the ones we'll
# try to apply multi-residue patches to.
clusterSize = 2
clusters = bonds
while clusterSize <= maxPatchSize:
# Try to apply patches to clusters of this size.
for patchName in patches:
patch = forcefield._patches[patchName]
if patch.numResidues == clusterSize:
matchedClusters = _matchToMultiResiduePatchedTemplates(data, clusters, patch, patches[patchName], bondedToAtom)
for cluster in matchedClusters:
for residue in cluster:
unmatchedResidues.remove(residue)
bonds = set(bond for bond in bonds if bond[0] in unmatchedResidues and bond[1] in unmatchedResidues)
# Now extend the clusters to find ones of the next size up.
largerClusters = set()
for cluster in clusters:
for bond in bonds:
if bond[0] in cluster and bond[1] not in cluster:
newCluster = tuple(sorted(cluster+(bond[1],), key=lambda x: x.index))
largerClusters.add(newCluster)
elif bond[1] in cluster and bond[0] not in cluster:
newCluster = tuple(sorted(cluster+(bond[0],), key=lambda x: x.index))
largerClusters.add(newCluster)
if len(largerClusters) == 0:
# There are no clusters of this size or larger
break
clusters = largerClusters
clusterSize += 1
return unmatchedResidues return unmatchedResidues
...@@ -1362,6 +1431,58 @@ def _generatePatchedSingleResidueTemplates(template, patches, index, newTemplate ...@@ -1362,6 +1431,58 @@ def _generatePatchedSingleResidueTemplates(template, patches, index, newTemplate
_generatePatchedSingleResidueTemplates(patchedTemplate, patches, index+1, newTemplates) _generatePatchedSingleResidueTemplates(patchedTemplate, patches, index+1, newTemplates)
def _matchToMultiResiduePatchedTemplates(data, clusters, patch, residueTemplates, bondedToAtom):
"""Apply a multi-residue patch to templates, then try to match them against clusters of residues."""
matchedClusters = []
selectedTemplates = [None]*patch.numResidues
_applyMultiResiduePatch(data, clusters, patch, residueTemplates, selectedTemplates, 0, matchedClusters, bondedToAtom)
return matchedClusters
def _applyMultiResiduePatch(data, clusters, patch, candidateTemplates, selectedTemplates, index, matchedClusters, bondedToAtom):
"""This is called recursively to apply a multi-residue patch to all possible combinations of templates."""
if index < patch.numResidues:
for template in candidateTemplates[index]:
selectedTemplates[index] = template
_applyMultiResiduePatch(data, clusters, patch, candidateTemplates, selectedTemplates, index+1, matchedClusters, bondedToAtom)
else:
# We're at the deepest level of the recursion. We've selected a template for each residue, so apply the patch,
# then try to match it against clusters.
try:
patchedTemplates = patch.createPatchedTemplates(selectedTemplates)
except:
# This probably means the patch is inconsistent with another one that has already been applied,
# so just ignore it.
raise
return
newlyMatchedClusters = []
for cluster in clusters:
for residues in itertools.permutations(cluster):
residueMatches = []
for residue, template in zip(residues, patchedTemplates):
matches = _matchResidue(residue, template, bondedToAtom)
if matches is None:
residueMatches = None
break
else:
residueMatches.append(matches)
if residueMatches is not None:
# We successfully matched the template to the residues. Record the parameters.
for i in range(patch.numResidues):
data.recordMatchedAtomParameters(residues[i], patchedTemplates[i], residueMatches[i])
newlyMatchedClusters.append(cluster)
break
# Record which clusters were successfully matched.
matchedClusters += newlyMatchedClusters
for cluster in newlyMatchedClusters:
clusters.remove(cluster)
def _findMatchErrors(forcefield, res): def _findMatchErrors(forcefield, res):
"""Try to guess why a residue failed to match any template and return an error message.""" """Try to guess why a residue failed to match any template and return an error message."""
residueCounts = _countResidueAtoms([atom.element for atom in res.atoms()]) residueCounts = _countResidueAtoms([atom.element for atom in res.atoms()])
......
wrappers/python/tests/TestForceField.py
View file @ 6ce43393
...@@ -569,8 +569,8 @@ class TestForceField(unittest.TestCase): ...@@ -569,8 +569,8 @@ class TestForceField(unittest.TestCase):
# confirm charge # confirm charge
self.assertEqual(sys.getForce(0).getParticleParameters(0)[0]._value, 3.0) self.assertEqual(sys.getForce(0).getParticleParameters(0)[0]._value, 3.0)
def test_ResidueOverloading(self): def test_ResidueOverriding(self):
"""Test residue overloading via overload tag in the XML""" """Test residue overriding via override tag in the XML"""
ffxml1 = """<ForceField> ffxml1 = """<ForceField>
<AtomTypes> <AtomTypes>
...@@ -607,7 +607,7 @@ class TestForceField(unittest.TestCase): ...@@ -607,7 +607,7 @@ class TestForceField(unittest.TestCase):
<Type name="Fe2+_tip3p_standard" class="Fe2+_tip3p_standard" element="Fe" mass="55.85"/> <Type name="Fe2+_tip3p_standard" class="Fe2+_tip3p_standard" element="Fe" mass="55.85"/>
</AtomTypes> </AtomTypes>
<Residues> <Residues>
<Residue name="FE2" overload="1"> <Residue name="FE2" override="1">
<Atom name="FE2" type="Fe2+_tip3p_standard" charge="2.0"/> <Atom name="FE2" type="Fe2+_tip3p_standard" charge="2.0"/>
</Residue> </Residue>
</Residues> </Residues>
......
wrappers/python/tests/TestPatches.py
View file @ 6ce43393
...@@ -10,7 +10,7 @@ except ImportError: ...@@ -10,7 +10,7 @@ except ImportError:
from io import StringIO from io import StringIO
import os import os
class TestForceField(unittest.TestCase): class TestPatches(unittest.TestCase):
"""Test ForceFields that use patches.""" """Test ForceFields that use patches."""
def testParsePatch(self): def testParsePatch(self):
...@@ -261,5 +261,57 @@ class TestForceField(unittest.TestCase): ...@@ -261,5 +261,57 @@ class TestForceField(unittest.TestCase):
for i in range(system.getNumParticles()): for i in range(system.getNumParticles()):
self.assertEqual(expectedCharges[i], nb.getParticleParameters(i)[0].value_in_unit(elementary_charge)) self.assertEqual(expectedCharges[i], nb.getParticleParameters(i)[0].value_in_unit(elementary_charge))
def testDisulfidePatch(self):
pdb = PDBFile(os.path.join('systems', 'bpti.pdb'))
ff = ForceField('amber99sb.xml')
system1 = ff.createSystem(pdb.topology)
# Override the CYX template so it will no longer match.
xml = """
<ForceField>
<Residues>
<Residue name="CYX" override="1">
</Residue>
</Residues>
</ForceField>"""
ff.loadFile(StringIO(xml))
try:
ff.createSystem(pdb.topology)
failed = False
except:
failed = True
self.assertTrue(failed)
# Now add a patch for matching disulfides.
xml = """
<ForceField>
<Patches>
<Patch name="Disulfide" residues="2">
<RemoveAtom name="1:HG"/>
<RemoveAtom name="2:HG"/>
<ChangeAtom name="1:CA" type="83"/>
<ChangeAtom name="2:CA" type="83"/>
<ChangeAtom name="1:HA" type="84"/>
<ChangeAtom name="2:HA" type="84"/>
<ChangeAtom name="1:CB" type="85"/>
<ChangeAtom name="2:CB" type="85"/>
<ChangeAtom name="1:HB2" type="86"/>
<ChangeAtom name="2:HB2" type="86"/>
<ChangeAtom name="1:HB3" type="86"/>
<ChangeAtom name="2:HB3" type="86"/>
<ChangeAtom name="1:SG" type="87"/>
<ChangeAtom name="2:SG" type="87"/>
<AddBond atomName1="1:SG" atomName2="2:SG"/>
<ApplyToResidue name="1:CYS"/>
<ApplyToResidue name="2:CYS"/>
</Patch>
</Patches>
</ForceField>"""
ff.loadFile(StringIO(xml))
system2 = ff.createSystem(pdb.topology)
self.assertEqual(XmlSerializer.serialize(system1), XmlSerializer.serialize(system2))
if __name__ == '__main__': if __name__ == '__main__':
unittest.main() unittest.main()
wrappers/python/tests/systems/bpti.pdb 0 → 100644
View file @ 6ce43393
ATOM 1 N ARG A 1 4.481 11.293 0.204
ATOM 2 CA ARG A 1 5.137 10.135 0.877
ATOM 3 C ARG A 1 5.356 9.056 -0.221
ATOM 4 O ARG A 1 4.487 8.823 -1.054
ATOM 5 CB ARG A 1 4.154 9.632 2.008
ATOM 6 CG ARG A 1 4.819 8.703 2.982
ATOM 7 CD ARG A 1 6.020 9.239 3.802
ATOM 8 NE ARG A 1 5.551 10.357 4.670
ATOM 9 CZ ARG A 1 6.185 10.965 5.621
ATOM 10 NH1 ARG A 1 7.387 10.630 5.911
ATOM 11 NH2 ARG A 1 5.512 11.845 6.297
ATOM 12 HA ARG A 1 6.074 10.533 1.267
ATOM 13 2HB ARG A 1 3.800 10.536 2.503
ATOM 14 HB3 ARG A 1 3.288 9.097 1.619
ATOM 15 2HG ARG A 1 4.077 8.489 3.751
ATOM 16 HG3 ARG A 1 5.138 7.850 2.383
ATOM 17 2HD ARG A 1 6.551 8.496 4.398
ATOM 18 HD3 ARG A 1 6.853 9.562 3.178
ATOM 19 HE ARG A 1 4.567 10.585 4.661
ATOM 20 1HH1 ARG A 1 7.769 10.908 6.804
ATOM 21 2HH1 ARG A 1 7.864 9.934 5.357
ATOM 22 1HH2 ARG A 1 4.549 12.019 6.046
ATOM 23 2HH2 ARG A 1 5.917 12.521 6.929
ATOM 24 H1 ARG A 1 3.475 11.214 0.162
ATOM 25 H2 ARG A 1 4.746 12.104 0.745
ATOM 26 H3 ARG A 1 4.816 11.478 -0.731
ATOM 27 N PRO A 2 6.483 8.417 -0.280
ATOM 28 CA PRO A 2 6.740 7.345 -1.220
ATOM 29 C PRO A 2 5.696 6.227 -1.193
ATOM 30 O PRO A 2 5.267 5.881 -0.115
ATOM 31 CB PRO A 2 8.139 6.854 -0.953
ATOM 32 CG PRO A 2 8.744 8.003 -0.281
ATOM 33 CD PRO A 2 7.675 8.665 0.535
ATOM 34 HA PRO A 2 6.709 7.735 -2.237
ATOM 35 2HB PRO A 2 8.085 6.029 -0.243
ATOM 36 HB3 PRO A 2 8.553 6.512 -1.902
ATOM 37 2HG PRO A 2 9.514 7.623 0.391
ATOM 38 HG3 PRO A 2 9.236 8.583 -1.062
ATOM 39 2HD PRO A 2 7.499 8.214 1.512
ATOM 40 HD3 PRO A 2 7.854 9.740 0.545
ATOM 41 N ASP A 3 5.540 5.671 -2.406
ATOM 42 CA ASP A 3 4.355 4.870 -2.726
ATOM 43 C ASP A 3 4.328 3.566 -1.945
ATOM 44 O ASP A 3 3.258 3.076 -1.661
ATOM 45 CB ASP A 3 4.477 4.534 -4.251
ATOM 46 CG ASP A 3 3.374 3.594 -4.902
ATOM 47 OD1 ASP A 3 2.182 3.935 -4.925
ATOM 48 OD2 ASP A 3 3.772 2.698 -5.716
ATOM 49 H ASP A 3 6.080 6.109 -3.138
ATOM 50 HA ASP A 3 3.447 5.357 -2.373
ATOM 51 2HB ASP A 3 4.514 5.458 -4.828
ATOM 52 HB3 ASP A 3 5.449 4.065 -4.403
ATOM 53 N PHE A 4 5.503 3.010 -1.562
ATOM 54 CA PHE A 4 5.732 1.868 -0.668
ATOM 55 C PHE A 4 5.581 2.197 0.775
ATOM 56 O PHE A 4 5.259 1.343 1.581
ATOM 57 CB PHE A 4 7.024 1.139 -0.960
ATOM 58 CG PHE A 4 8.248 2.039 -0.997
ATOM 59 CD1 PHE A 4 8.881 2.357 0.193
ATOM 60 CD2 PHE A 4 8.697 2.501 -2.208
ATOM 61 CE1 PHE A 4 10.030 3.230 0.154
ATOM 62 CE2 PHE A 4 9.920 3.265 -2.235
ATOM 63 CZ PHE A 4 10.511 3.709 -1.056
ATOM 64 H PHE A 4 6.284 3.533 -1.931
ATOM 65 HA PHE A 4 4.960 1.129 -0.880
ATOM 66 2HB PHE A 4 7.205 0.284 -0.309
ATOM 67 HB3 PHE A 4 6.798 0.792 -1.968
ATOM 68 HD1 PHE A 4 8.345 2.171 1.112
ATOM 69 HD2 PHE A 4 8.114 2.361 -3.106
ATOM 70 HE1 PHE A 4 10.504 3.653 1.027
ATOM 71 HE2 PHE A 4 10.343 3.666 -3.144
ATOM 72 HZ PHE A 4 11.358 4.375 -1.122
ATOM 73 N CYS A 5 5.653 3.456 1.170
ATOM 74 CA CYS A 5 5.395 3.903 2.491
ATOM 75 C CYS A 5 3.895 4.221 2.647
ATOM 76 O CYS A 5 3.457 4.281 3.830
ATOM 77 CB CYS A 5 6.278 5.096 2.648
ATOM 78 SG CYS A 5 7.989 4.948 2.335
ATOM 79 H CYS A 5 5.843 4.156 0.467
ATOM 80 HA CYS A 5 5.686 3.121 3.193
ATOM 81 2HB CYS A 5 5.930 6.055 2.266
ATOM 82 HB3 CYS A 5 6.196 5.233 3.726
ATOM 83 N LEU A 6 3.043 4.407 1.573
ATOM 84 CA LEU A 6 1.634 4.834 1.750
ATOM 85 C LEU A 6 0.674 3.656 1.891
ATOM 86 O LEU A 6 -0.530 3.825 1.989
ATOM 87 CB LEU A 6 1.407 5.795 0.588
ATOM 88 CG LEU A 6 0.016 6.561 0.500
ATOM 89 CD1 LEU A 6 -0.326 7.401 1.727
ATOM 90 CD2 LEU A 6 -0.137 7.376 -0.792
ATOM 91 H LEU A 6 3.514 4.340 0.682
ATOM 92 HA LEU A 6 1.520 5.491 2.612
ATOM 93 2HB LEU A 6 2.171 6.572 0.614
ATOM 94 HB3 LEU A 6 1.553 5.267 -0.355
ATOM 95 HG LEU A 6 -0.749 5.786 0.442
ATOM 96 1HD1 LEU A 6 0.528 8.029 1.982
ATOM 97 2HD1 LEU A 6 -1.240 7.991 1.671
ATOM 98 3HD1 LEU A 6 -0.474 6.704 2.553
ATOM 99 1HD2 LEU A 6 -1.194 7.619 -0.900
ATOM 100 2HD2 LEU A 6 0.445 8.278 -0.598
ATOM 101 3HD2 LEU A 6 0.197 6.715 -1.591
ATOM 102 N GLU A 7 1.168 2.445 1.926
ATOM 103 CA GLU A 7 0.330 1.215 1.642
ATOM 104 C GLU A 7 0.014 0.441 2.945
ATOM 105 O GLU A 7 0.707 0.600 3.925
ATOM 106 CB GLU A 7 1.018 0.404 0.587
ATOM 107 CG GLU A 7 2.236 -0.293 1.147
ATOM 108 CD GLU A 7 3.039 -1.118 0.146
ATOM 109 OE1 GLU A 7 3.059 -0.802 -1.058
ATOM 110 OE2 GLU A 7 3.537 -2.227 0.572
ATOM 111 H GLU A 7 2.176 2.482 1.972
ATOM 112 HA GLU A 7 -0.665 1.402 1.238
ATOM 113 2HB GLU A 7 0.365 -0.293 0.060
ATOM 114 HB3 GLU A 7 1.397 1.107 -0.154
ATOM 115 2HG GLU A 7 2.837 0.457 1.662
ATOM 116 HG3 GLU A 7 1.907 -0.923 1.974
ATOM 117 N PRO A 8 -1.103 -0.415 3.020
ATOM 118 CA PRO A 8 -1.381 -1.343 4.103
ATOM 119 C PRO A 8 -0.271 -2.418 4.275
ATOM 120 O PRO A 8 0.415 -2.841 3.323
ATOM 121 CB PRO A 8 -2.700 -1.908 3.748
ATOM 122 CG PRO A 8 -2.888 -1.727 2.224
ATOM 123 CD PRO A 8 -2.022 -0.525 1.858
ATOM 124 HA PRO A 8 -1.505 -0.796 5.038
ATOM 125 2HB PRO A 8 -2.657 -2.963 4.017
ATOM 126 HB3 PRO A 8 -3.448 -1.313 4.271
ATOM 127 2HG PRO A 8 -2.508 -2.611 1.712
ATOM 128 HG3 PRO A 8 -3.958 -1.528 2.153
ATOM 129 2HD PRO A 8 -1.521 -0.824 0.937
ATOM 130 HD3 PRO A 8 -2.534 0.437 1.879
ATOM 131 N PRO A 9 -0.040 -2.911 5.500
ATOM 132 CA PRO A 9 0.785 -4.139 5.864
ATOM 133 C PRO A 9 0.103 -5.504 5.481
ATOM 134 O PRO A 9 -0.988 -5.534 5.004
ATOM 135 CB PRO A 9 1.124 -3.990 7.336
ATOM 136 CG PRO A 9 -0.128 -3.245 7.915
ATOM 137 CD PRO A 9 -0.450 -2.295 6.736
ATOM 138 HA PRO A 9 1.766 -4.173 5.391
ATOM 139 2HB PRO A 9 1.311 -5.011 7.668
ATOM 140 HB3 PRO A 9 2.012 -3.394 7.546
ATOM 141 2HG PRO A 9 -1.024 -3.849 8.058
ATOM 142 HG3 PRO A 9 0.057 -2.585 8.763
ATOM 143 2HD PRO A 9 -1.519 -2.082 6.697
ATOM 144 HD3 PRO A 9 0.121 -1.374 6.854
ATOM 145 N TYR A 10 0.784 -6.614 5.626
ATOM 146 CA TYR A 10 0.338 -7.965 5.239
ATOM 147 C TYR A 10 1.070 -9.115 5.979
ATOM 148 O TYR A 10 2.288 -9.343 5.819
ATOM 149 CB TYR A 10 0.711 -8.120 3.779
ATOM 150 CG TYR A 10 0.399 -9.379 2.974
ATOM 151 CD1 TYR A 10 -0.906 -9.617 2.468
ATOM 152 CD2 TYR A 10 1.441 -10.305 2.744
ATOM 153 CE1 TYR A 10 -1.171 -10.795 1.817
ATOM 154 CE2 TYR A 10 1.171 -11.534 2.135
ATOM 155 CZ TYR A 10 -0.144 -11.787 1.672
ATOM 156 OH TYR A 10 -0.509 -12.988 1.248
ATOM 157 H TYR A 10 1.712 -6.457 5.993
ATOM 158 HA TYR A 10 -0.731 -8.039 5.436
ATOM 159 2HB TYR A 10 0.295 -7.247 3.276
ATOM 160 HB3 TYR A 10 1.796 -8.015 3.750
ATOM 161 HD1 TYR A 10 -1.717 -8.917 2.600
ATOM 162 HD2 TYR A 10 2.401 -10.213 3.231
ATOM 163 HE1 TYR A 10 -2.192 -10.947 1.499
ATOM 164 HE2 TYR A 10 1.867 -12.359 2.086
ATOM 165 HH TYR A 10 0.246 -13.495 0.940
ATOM 166 N THR A 11 0.448 -9.759 6.976
ATOM 167 CA THR A 11 1.073 -10.832 7.801
ATOM 168 C THR A 11 1.509 -12.075 6.926
ATOM 169 O THR A 11 2.482 -12.721 7.340
ATOM 170 CB THR A 11 0.108 -11.338 8.905
ATOM 171 OG1 THR A 11 -0.132 -10.234 9.629
ATOM 172 CG2 THR A 11 0.644 -12.429 9.866
ATOM 173 H THR A 11 -0.517 -9.559 7.195
ATOM 174 HA THR A 11 1.906 -10.449 8.391
ATOM 175 HB THR A 11 -0.838 -11.730 8.532
ATOM 176 HG1 THR A 11 0.614 -10.069 10.210
ATOM 177 1HG2 THR A 11 -0.268 -12.872 10.265
ATOM 178 2HG2 THR A 11 1.179 -13.130 9.225
ATOM 179 3HG2 THR A 11 1.335 -12.016 10.601
ATOM 180 N GLY A 12 0.896 -12.411 5.764
ATOM 181 CA GLY A 12 1.165 -13.584 4.948
ATOM 182 C GLY A 12 0.753 -15.016 5.427
ATOM 183 O GLY A 12 0.506 -15.143 6.609
ATOM 184 H GLY A 12 0.073 -11.936 5.422
ATOM 185 2HA GLY A 12 0.646 -13.419 4.004
ATOM 186 HA3 GLY A 12 2.228 -13.572 4.710
ATOM 187 N PRO A 13 0.761 -16.086 4.597
ATOM 188 CA PRO A 13 0.230 -17.400 5.025
ATOM 189 C PRO A 13 0.929 -18.198 6.082
ATOM 190 O PRO A 13 0.387 -19.195 6.636
ATOM 191 CB PRO A 13 0.121 -18.179 3.750
ATOM 192 CG PRO A 13 -0.021 -17.112 2.638
ATOM 193 CD PRO A 13 0.964 -15.994 3.146
ATOM 194 HA PRO A 13 -0.781 -17.292 5.417
ATOM 195 2HB PRO A 13 0.962 -18.839 3.538
ATOM 196 HB3 PRO A 13 -0.776 -18.798 3.784
ATOM 197 2HG PRO A 13 0.393 -17.595 1.753
ATOM 198 HG3 PRO A 13 -1.042 -16.752 2.510
ATOM 199 2HD PRO A 13 2.003 -16.178 2.874
ATOM 200 HD3 PRO A 13 0.539 -15.063 2.770
ATOM 201 N CYS A 14 2.190 -17.769 6.354
ATOM 202 CA CYS A 14 3.079 -18.621 7.107
ATOM 203 C CYS A 14 2.758 -18.607 8.657
ATOM 204 O CYS A 14 2.081 -17.691 9.077
ATOM 205 CB CYS A 14 4.547 -18.426 6.685
ATOM 206 SG CYS A 14 4.794 -18.857 4.907
ATOM 207 H CYS A 14 2.596 -16.879 6.102
ATOM 208 HA CYS A 14 2.904 -19.637 6.753
ATOM 209 2HB CYS A 14 4.881 -17.391 6.752
ATOM 210 HB3 CYS A 14 5.095 -19.084 7.361
ATOM 211 N LYS A 15 3.040 -19.689 9.488
ATOM 212 CA LYS A 15 2.582 -19.937 10.866
ATOM 213 C LYS A 15 3.168 -19.140 12.066
ATOM 214 O LYS A 15 2.488 -19.101 13.088
ATOM 215 CB LYS A 15 2.487 -21.458 11.142
ATOM 216 CG LYS A 15 3.842 -22.211 11.339
ATOM 217 CD LYS A 15 3.681 -23.752 11.416
ATOM 218 CE LYS A 15 5.070 -24.360 11.277
ATOM 219 NZ LYS A 15 4.972 -25.819 11.056
ATOM 220 H LYS A 15 3.526 -20.427 8.998
ATOM 221 HA LYS A 15 1.581 -19.519 10.755
ATOM 222 2HB LYS A 15 1.813 -21.575 11.991
ATOM 223 HB3 LYS A 15 2.038 -21.894 10.250
ATOM 224 2HG LYS A 15 4.476 -21.920 10.502
ATOM 225 HG3 LYS A 15 4.265 -21.803 12.257
ATOM 226 2HD LYS A 15 3.258 -23.842 12.417
ATOM 227 HD3 LYS A 15 3.027 -24.160 10.645
ATOM 228 2HE LYS A 15 5.572 -23.854 10.452
ATOM 229 HE3 LYS A 15 5.650 -24.058 12.149
ATOM 230 1HZ LYS A 15 5.891 -26.196 10.873
ATOM 231 2HZ LYS A 15 4.525 -26.294 11.827
ATOM 232 3HZ LYS A 15 4.457 -26.071 10.224
ATOM 233 N ALA A 16 4.183 -18.308 11.893
ATOM 234 CA ALA A 16 4.792 -17.419 12.911
ATOM 235 C ALA A 16 4.012 -16.102 13.171
ATOM 236 O ALA A 16 3.077 -15.829 12.483
ATOM 237 CB ALA A 16 6.245 -17.369 12.505
ATOM 238 H ALA A 16 4.660 -18.353 11.004
ATOM 239 HA ALA A 16 4.710 -17.902 13.884
ATOM 240 1HB ALA A 16 6.370 -16.590 11.752
ATOM 241 2HB ALA A 16 6.905 -17.116 13.335
ATOM 242 3HB ALA A 16 6.666 -18.338 12.238
ATOM 243 N ARG A 17 4.434 -15.382 14.265
ATOM 244 CA ARG A 17 3.794 -14.113 14.750
ATOM 245 C ARG A 17 4.885 -13.022 14.910
ATOM 246 O ARG A 17 4.694 -12.039 15.591
ATOM 247 CB ARG A 17 3.032 -14.451 16.064
ATOM 248 CG ARG A 17 2.110 -15.629 16.028
ATOM 249 CD ARG A 17 0.974 -15.737 14.993
ATOM 250 NE ARG A 17 -0.087 -14.742 15.265
ATOM 251 CZ ARG A 17 -0.609 -14.001 14.338
ATOM 252 NH1 ARG A 17 -0.400 -14.031 13.046
ATOM 253 NH2 ARG A 17 -1.470 -13.060 14.730
ATOM 254 H ARG A 17 5.184 -15.819 14.783
ATOM 255 HA ARG A 17 3.075 -13.764 14.008
ATOM 256 2HB ARG A 17 3.773 -14.712 16.819
ATOM 257 HB3 ARG A 17 2.505 -13.607 16.510
ATOM 258 2HG ARG A 17 2.638 -16.548 15.773
ATOM 259 HG3 ARG A 17 1.644 -15.713 17.010
ATOM 260 2HD ARG A 17 1.282 -15.703 13.948
ATOM 261 HD3 ARG A 17 0.632 -16.762 15.140
ATOM 262 HE ARG A 17 -0.440 -14.534 16.189
ATOM 263 1HH1 ARG A 17 0.204 -14.718 12.617
ATOM 264 2HH1 ARG A 17 -0.922 -13.340 12.528
ATOM 265 1HH2 ARG A 17 -1.774 -13.060 15.693
ATOM 266 2HH2 ARG A 17 -1.935 -12.511 14.020
ATOM 267 N ILE A 18 6.007 -13.111 14.253
ATOM 268 CA ILE A 18 7.191 -12.307 14.496
ATOM 269 C ILE A 18 6.939 -10.792 14.150
ATOM 270 O ILE A 18 6.517 -10.435 13.050
ATOM 271 CB ILE A 18 8.320 -12.892 13.575
ATOM 272 CG1 ILE A 18 8.597 -14.396 13.719
ATOM 273 CG2 ILE A 18 9.761 -12.226 13.877
ATOM 274 CD1 ILE A 18 9.360 -15.080 12.562
ATOM 275 H ILE A 18 5.960 -13.877 13.597
ATOM 276 HA ILE A 18 7.447 -12.347 15.555
ATOM 277 HB ILE A 18 8.151 -12.525 12.563
ATOM 278 2HG1 ILE A 18 9.068 -14.693 14.656
ATOM 279 HG13 ILE A 18 7.615 -14.870 13.695
ATOM 280 1HG2 ILE A 18 9.725 -11.186 13.551
ATOM 281 2HG2 ILE A 18 9.934 -12.186 14.953
ATOM 282 3HG2 ILE A 18 10.590 -12.686 13.340
ATOM 283 1HD1 ILE A 18 9.299 -16.161 12.690
ATOM 284 2HD1 ILE A 18 8.711 -15.061 11.686
ATOM 285 3HD1 ILE A 18 10.313 -14.694 12.202
ATOM 286 N ILE A 19 7.306 -9.925 15.155
ATOM 287 CA ILE A 19 7.143 -8.504 14.984
ATOM 288 C ILE A 19 8.120 -8.017 13.910
ATOM 289 O ILE A 19 9.341 -8.009 14.103
ATOM 290 CB ILE A 19 7.343 -7.858 16.368
ATOM 291 CG1 ILE A 19 6.338 -8.250 17.406
ATOM 292 CG2 ILE A 19 7.524 -6.343 16.256
ATOM 293 CD1 ILE A 19 4.922 -7.651 17.391
ATOM 294 H ILE A 19 7.787 -10.221 15.992
ATOM 295 HA ILE A 19 6.128 -8.366 14.613
ATOM 296 HB ILE A 19 8.343 -8.126 16.706
ATOM 297 2HG1 ILE A 19 6.183 -9.329 17.377
ATOM 298 HG13 ILE A 19 6.680 -8.112 18.432
ATOM 299 1HG2 ILE A 19 7.722 -5.928 17.244
ATOM 300 2HG2 ILE A 19 8.325 -6.086 15.563
ATOM 301 3HG2 ILE A 19 6.592 -5.894 15.911
ATOM 302 1HD1 ILE A 19 4.265 -8.098 18.137
ATOM 303 2HD1 ILE A 19 5.067 -6.573 17.459
ATOM 304 3HD1 ILE A 19 4.405 -7.799 16.444
ATOM 305 N ARG A 20 7.484 -7.559 12.847
ATOM 306 CA ARG A 20 8.006 -6.620 11.818
ATOM 307 C ARG A 20 7.381 -5.195 12.051
ATOM 308 O ARG A 20 6.469 -4.925 12.841
ATOM 309 CB ARG A 20 7.768 -7.155 10.394
ATOM 310 CG ARG A 20 8.471 -8.394 9.998
ATOM 311 CD ARG A 20 9.928 -8.192 10.186
ATOM 312 NE ARG A 20 10.648 -9.365 9.593
ATOM 313 CZ ARG A 20 11.302 -9.440 8.479
ATOM 314 NH1 ARG A 20 11.310 -8.543 7.656
ATOM 315 NH2 ARG A 20 12.074 -10.411 8.398
ATOM 316 H ARG A 20 6.488 -7.631 12.997
ATOM 317 HA ARG A 20 9.080 -6.560 11.990
ATOM 318 2HB ARG A 20 6.695 -7.300 10.265
ATOM 319 HB3 ARG A 20 8.047 -6.370 9.692
ATOM 320 2HG ARG A 20 8.135 -9.295 10.511
ATOM 321 HG3 ARG A 20 8.230 -8.607 8.957
ATOM 322 2HD ARG A 20 10.179 -7.264 9.672
ATOM 323 HD3 ARG A 20 10.270 -8.122 11.218
ATOM 324 HE ARG A 20 10.583 -10.257 10.062
ATOM 325 1HH1 ARG A 20 11.948 -8.654 6.881
ATOM 326 2HH1 ARG A 20 10.434 -8.064 7.501
ATOM 327 1HH2 ARG A 20 12.664 -10.491 7.582
ATOM 328 2HH2 ARG A 20 12.076 -11.064 9.168
ATOM 329 N TYR A 21 8.057 -4.274 11.316
ATOM 330 CA TYR A 21 7.877 -2.855 11.290
ATOM 331 C TYR A 21 7.370 -2.405 9.910
ATOM 332 O TYR A 21 7.715 -3.011 8.928
ATOM 333 CB TYR A 21 9.189 -2.077 11.595
ATOM 334 CG TYR A 21 9.588 -2.396 13.044
ATOM 335 CD1 TYR A 21 10.289 -3.582 13.268
ATOM 336 CD2 TYR A 21 9.131 -1.658 14.140
ATOM 337 CE1 TYR A 21 10.703 -3.986 14.591
ATOM 338 CE2 TYR A 21 9.479 -2.044 15.471
ATOM 339 CZ TYR A 21 10.212 -3.279 15.719
ATOM 340 OH TYR A 21 10.433 -3.726 16.978
ATOM 341 H TYR A 21 8.824 -4.517 10.706
ATOM 342 HA TYR A 21 7.137 -2.522 12.018
ATOM 343 2HB TYR A 21 9.930 -2.319 10.833
ATOM 344 HB3 TYR A 21 9.054 -0.996 11.570
ATOM 345 HD1 TYR A 21 10.711 -4.133 12.441
ATOM 346 HD2 TYR A 21 8.452 -0.822 14.065
ATOM 347 HE1 TYR A 21 11.369 -4.836 14.619
ATOM 348 HE2 TYR A 21 9.419 -1.347 16.293
ATOM 349 HH TYR A 21 10.182 -3.094 17.655
ATOM 350 N PHE A 22 6.477 -1.373 9.838
ATOM 351 CA PHE A 22 5.979 -0.736 8.661
ATOM 352 C PHE A 22 5.656 0.773 8.907
ATOM 353 O PHE A 22 5.717 1.236 10.042
ATOM 354 CB PHE A 22 4.736 -1.449 8.149
ATOM 355 CG PHE A 22 3.435 -1.094 8.844
ATOM 356 CD1 PHE A 22 2.423 -0.309 8.345
ATOM 357 CD2 PHE A 22 3.242 -1.546 10.167
ATOM 358 CE1 PHE A 22 1.219 -0.036 9.014
ATOM 359 CE2 PHE A 22 2.066 -1.269 10.895
ATOM 360 CZ PHE A 22 1.071 -0.451 10.318
ATOM 361 H PHE A 22 6.145 -0.982 10.708
ATOM 362 HA PHE A 22 6.686 -0.643 7.838
ATOM 363 2HB PHE A 22 4.466 -1.293 7.104
ATOM 364 HB3 PHE A 22 4.966 -2.509 8.251
ATOM 365 HD1 PHE A 22 2.560 0.133 7.368
ATOM 366 HD2 PHE A 22 3.985 -2.177 10.632
ATOM 367 HE1 PHE A 22 0.420 0.549 8.580
ATOM 368 HE2 PHE A 22 1.933 -1.708 11.873
ATOM 369 HZ PHE A 22 0.142 -0.244 10.829
ATOM 370 N TYR A 23 5.442 1.527 7.791
ATOM 371 CA TYR A 23 4.972 2.928 7.941
ATOM 372 C TYR A 23 3.452 3.055 7.889
ATOM 373 O TYR A 23 2.869 2.997 6.803
ATOM 374 CB TYR A 23 5.729 3.807 6.860
ATOM 375 CG TYR A 23 5.726 5.334 7.253
ATOM 376 CD1 TYR A 23 4.739 6.105 6.715
ATOM 377 CD2 TYR A 23 6.682 5.875 8.052
ATOM 378 CE1 TYR A 23 4.763 7.476 6.969
ATOM 379 CE2 TYR A 23 6.656 7.212 8.473
ATOM 380 CZ TYR A 23 5.633 8.031 7.885
ATOM 381 OH TYR A 23 5.600 9.331 8.298
ATOM 382 H TYR A 23 5.566 1.202 6.843
ATOM 383 HA TYR A 23 5.207 3.388 8.900
ATOM 384 2HB TYR A 23 6.777 3.513 6.820
ATOM 385 HB3 TYR A 23 5.193 3.709 5.916
ATOM 386 HD1 TYR A 23 4.053 5.744 5.963
ATOM 387 HD2 TYR A 23 7.506 5.271 8.403
ATOM 388 HE1 TYR A 23 4.097 8.209 6.539
ATOM 389 HE2 TYR A 23 7.450 7.527 9.133
ATOM 390 HH TYR A 23 6.417 9.577 8.737
ATOM 391 N ASN A 24 2.828 3.289 9.070
ATOM 392 CA ASN A 24 1.390 3.611 9.146
ATOM 393 C ASN A 24 1.145 5.035 8.696
ATOM 394 O ASN A 24 1.263 5.995 9.458
ATOM 395 CB ASN A 24 0.811 3.319 10.533
ATOM 396 CG ASN A 24 -0.680 3.743 10.614
ATOM 397 OD1 ASN A 24 -1.355 3.814 9.536
ATOM 398 ND2 ASN A 24 -1.133 4.049 11.793
ATOM 399 H ASN A 24 3.459 3.346 9.856
ATOM 400 HA ASN A 24 0.808 3.014 8.444
ATOM 401 2HB ASN A 24 0.868 2.247 10.721
ATOM 402 HB3 ASN A 24 1.391 3.841 11.295
ATOM 403 1HD2 ASN A 24 -2.114 4.252 11.924
ATOM 404 2HD2 ASN A 24 -0.547 3.660 12.517
ATOM 405 N ALA A 25 0.760 5.106 7.429
ATOM 406 CA ALA A 25 0.700 6.390 6.695
ATOM 407 C ALA A 25 -0.451 7.206 7.424
ATOM 408 O ALA A 25 -0.343 8.402 7.648
ATOM 409 CB ALA A 25 0.392 6.017 5.190
ATOM 410 H ALA A 25 0.742 4.243 6.906
ATOM 411 HA ALA A 25 1.662 6.901 6.665
ATOM 412 1HB ALA A 25 -0.470 5.364 5.051
ATOM 413 2HB ALA A 25 0.280 6.895 4.554
ATOM 414 3HB ALA A 25 1.279 5.475 4.861
ATOM 415 N LYS A 26 -1.536 6.511 7.843
ATOM 416 CA LYS A 26 -2.664 7.139 8.539
ATOM 417 C LYS A 26 -2.289 7.873 9.837
ATOM 418 O LYS A 26 -2.947 8.845 10.153
ATOM 419 CB LYS A 26 -3.810 6.050 8.872
ATOM 420 CG LYS A 26 -5.180 6.725 8.689
ATOM 421 CD LYS A 26 -6.349 5.849 9.045
ATOM 422 CE LYS A 26 -7.693 6.571 8.721
ATOM 423 NZ LYS A 26 -8.784 5.744 9.268
ATOM 424 H LYS A 26 -1.759 5.707 7.274
ATOM 425 HA LYS A 26 -3.066 7.791 7.764
ATOM 426 2HB LYS A 26 -3.735 5.225 8.163
ATOM 427 HB3 LYS A 26 -3.800 5.581 9.856
ATOM 428 2HG LYS A 26 -5.150 7.634 9.289
ATOM 429 HG3 LYS A 26 -5.213 6.939 7.620
ATOM 430 2HD LYS A 26 -6.165 4.906 8.530
ATOM 431 HD3 LYS A 26 -6.306 5.644 10.114
ATOM 432 2HE LYS A 26 -7.623 7.585 9.116
ATOM 433 HE3 LYS A 26 -7.645 6.687 7.638
ATOM 434 1HZ LYS A 26 -9.668 6.158 9.013
ATOM 435 2HZ LYS A 26 -8.755 4.780 8.968
ATOM 436 3HZ LYS A 26 -8.785 5.714 10.278
ATOM 437 N ALA A 27 -1.203 7.405 10.559
ATOM 438 CA ALA A 27 -0.686 8.124 11.724
ATOM 439 C ALA A 27 0.677 8.788 11.413
ATOM 440 O ALA A 27 1.226 9.450 12.333
ATOM 441 CB ALA A 27 -0.726 7.280 12.952
ATOM 442 H ALA A 27 -0.731 6.562 10.262
ATOM 443 HA ALA A 27 -1.415 8.910 11.919
ATOM 444 1HB ALA A 27 -0.595 7.987 13.772
ATOM 445 2HB ALA A 27 -1.711 6.845 13.123
ATOM 446 3HB ALA A 27 0.072 6.546 12.845
ATOM 447 N GLY A 28 1.248 8.681 10.218
ATOM 448 CA GLY A 28 2.403 9.458 9.885
ATOM 449 C GLY A 28 3.641 9.062 10.729
ATOM 450 O GLY A 28 4.407 9.936 11.218
ATOM 451 H GLY A 28 0.863 8.117 9.474
ATOM 452 2HA GLY A 28 2.698 9.222 8.862
ATOM 453 HA3 GLY A 28 2.226 10.500 10.151
ATOM 454 N LEU A 29 3.714 7.754 11.018
ATOM 455 CA LEU A 29 4.794 7.134 11.896
ATOM 456 C LEU A 29 5.105 5.684 11.533
ATOM 457 O LEU A 29 4.175 5.026 11.037
ATOM 458 CB LEU A 29 4.314 7.073 13.362
ATOM 459 CG LEU A 29 5.444 7.414 14.411
ATOM 460 CD1 LEU A 29 5.713 8.941 14.534
ATOM 461 CD2 LEU A 29 4.977 6.812 15.750
ATOM 462 H LEU A 29 2.939 7.177 10.723
ATOM 463 HA LEU A 29 5.695 7.744 11.845
ATOM 464 2HB LEU A 29 3.644 7.928 13.446
ATOM 465 HB3 LEU A 29 3.885 6.105 13.623
ATOM 466 HG LEU A 29 6.330 6.899 14.038
ATOM 467 1HD1 LEU A 29 4.838 9.512 14.846
ATOM 468 2HD1 LEU A 29 6.418 9.013 15.362
ATOM 469 3HD1 LEU A 29 6.104 9.386 13.619
ATOM 470 1HD2 LEU A 29 5.715 6.953 16.540
ATOM 471 2HD2 LEU A 29 4.049 7.273 16.089
ATOM 472 3HD2 LEU A 29 4.812 5.749 15.573
ATOM 473 N CYS A 30 6.299 5.155 11.773
ATOM 474 CA CYS A 30 6.628 3.768 11.766
ATOM 475 C CYS A 30 6.129 3.109 13.108
ATOM 476 O CYS A 30 6.237 3.592 14.230
ATOM 477 CB CYS A 30 8.205 3.616 11.774
ATOM 478 SG CYS A 30 9.044 4.016 10.229
ATOM 479 H CYS A 30 7.040 5.799 12.011
ATOM 480 HA CYS A 30 6.178 3.346 10.867
ATOM 481 2HB CYS A 30 8.551 4.267 12.577
ATOM 482 HB3 CYS A 30 8.458 2.574 11.970
ATOM 483 N GLN A 31 5.647 1.840 12.924
ATOM 484 CA GLN A 31 4.809 1.106 13.924
ATOM 485 C GLN A 31 4.962 -0.411 13.649
ATOM 486 O GLN A 31 5.518 -0.779 12.632
ATOM 487 CB GLN A 31 3.334 1.617 13.977
ATOM 488 CG GLN A 31 3.039 3.023 14.324
ATOM 489 CD GLN A 31 1.528 3.328 14.415
ATOM 490 OE1 GLN A 31 0.713 2.677 13.797
ATOM 491 NE2 GLN A 31 1.181 4.459 15.046
ATOM 492 H GLN A 31 5.671 1.475 11.982
ATOM 493 HA GLN A 31 5.211 1.188 14.934
ATOM 494 2HB GLN A 31 2.906 1.543 12.978
ATOM 495 HB3 GLN A 31 2.752 0.961 14.624
ATOM 496 2HG GLN A 31 3.509 3.268 15.276
ATOM 497 HG3 GLN A 31 3.562 3.586 13.550
ATOM 498 1HE2 GLN A 31 0.247 4.834 15.130
ATOM 499 2HE2 GLN A 31 1.961 4.885 15.525
ATOM 500 N THR A 32 4.466 -1.218 14.575
ATOM 501 CA THR A 32 4.558 -2.660 14.660
ATOM 502 C THR A 32 3.360 -3.332 13.955
ATOM 503 O THR A 32 2.204 -2.870 14.037
ATOM 504 CB THR A 32 4.760 -3.213 16.144
ATOM 505 OG1 THR A 32 3.848 -2.618 17.043
ATOM 506 CG2 THR A 32 6.172 -2.908 16.645
ATOM 507 H THR A 32 4.011 -0.903 15.420
ATOM 508 HA THR A 32 5.457 -2.945 14.113
ATOM 509 HB THR A 32 4.559 -4.284 16.182
ATOM 510 HG1 THR A 32 3.372 -3.323 17.488
ATOM 511 1HG2 THR A 32 6.365 -1.851 16.827
ATOM 512 2HG2 THR A 32 6.244 -3.338 17.644
ATOM 513 3HG2 THR A 32 6.923 -3.285 15.951
ATOM 514 N PHE A 33 3.704 -4.519 13.398
ATOM 515 CA PHE A 33 2.741 -5.558 13.036
ATOM 516 C PHE A 33 3.316 -6.967 13.044
ATOM 517 O PHE A 33 4.513 -7.185 12.939
ATOM 518 CB PHE A 33 2.029 -5.210 11.699
ATOM 519 CG PHE A 33 2.826 -5.715 10.519
ATOM 520 CD1 PHE A 33 2.321 -6.793 9.740
ATOM 521 CD2 PHE A 33 4.015 -5.088 10.095
ATOM 522 CE1 PHE A 33 3.093 -7.286 8.608
ATOM 523 CE2 PHE A 33 4.645 -5.509 8.900
ATOM 524 CZ PHE A 33 4.206 -6.608 8.178
ATOM 525 H PHE A 33 4.662 -4.695 13.131
ATOM 526 HA PHE A 33 1.985 -5.629 13.818
ATOM 527 2HB PHE A 33 1.082 -5.729 11.847
ATOM 528 HB3 PHE A 33 1.749 -4.165 11.565
ATOM 529 HD1 PHE A 33 1.524 -7.355 10.205
ATOM 530 HD2 PHE A 33 4.280 -4.231 10.697
ATOM 531 HE1 PHE A 33 2.721 -8.132 8.050
ATOM 532 HE2 PHE A 33 5.503 -4.950 8.558
ATOM 533 HZ PHE A 33 4.799 -6.963 7.348
ATOM 534 N VAL A 34 2.452 -7.989 13.168
ATOM 535 CA VAL A 34 2.912 -9.385 13.166
ATOM 536 C VAL A 34 2.894 -10.062 11.815
ATOM 537 O VAL A 34 2.043 -9.804 10.991
ATOM 538 CB VAL A 34 2.134 -10.252 14.125
ATOM 539 CG1 VAL A 34 2.112 -9.683 15.584
ATOM 540 CG2 VAL A 34 0.588 -10.294 13.716
ATOM 541 H VAL A 34 1.525 -7.851 13.546
ATOM 542 HA VAL A 34 3.951 -9.341 13.493
ATOM 543 HB VAL A 34 2.590 -11.242 14.160
ATOM 544 1HG1 VAL A 34 3.133 -9.744 15.961
ATOM 545 2HG1 VAL A 34 1.983 -8.603 15.514
ATOM 546 3HG1 VAL A 34 1.473 -10.263 16.248
ATOM 547 1HG2 VAL A 34 0.190 -9.281 13.644
ATOM 548 2HG2 VAL A 34 0.469 -10.701 12.712
ATOM 549 3HG2 VAL A 34 0.106 -10.985 14.407
ATOM 550 N TYR A 35 3.814 -10.982 11.645
ATOM 551 CA TYR A 35 4.160 -11.476 10.334
ATOM 552 C TYR A 35 4.542 -12.988 10.394
ATOM 553 O TYR A 35 5.414 -13.426 11.118
ATOM 554 CB TYR A 35 5.203 -10.543 9.874
ATOM 555 CG TYR A 35 6.004 -10.946 8.613
ATOM 556 CD1 TYR A 35 5.348 -10.903 7.365
ATOM 557 CD2 TYR A 35 7.332 -11.351 8.673
ATOM 558 CE1 TYR A 35 6.062 -11.323 6.208
ATOM 559 CE2 TYR A 35 8.123 -11.576 7.524
ATOM 560 CZ TYR A 35 7.464 -11.535 6.278
ATOM 561 OH TYR A 35 8.148 -11.824 5.176
ATOM 562 H TYR A 35 4.601 -10.930 12.276
ATOM 563 HA TYR A 35 3.297 -11.395 9.673
ATOM 564 2HB TYR A 35 4.731 -9.574 9.714
ATOM 565 HB3 TYR A 35 5.981 -10.439 10.630
ATOM 566 HD1 TYR A 35 4.319 -10.579 7.297
ATOM 567 HD2 TYR A 35 7.900 -11.256 9.587
ATOM 568 HE1 TYR A 35 5.595 -11.384 5.236
ATOM 569 HE2 TYR A 35 9.187 -11.761 7.543
ATOM 570 HH TYR A 35 9.094 -11.880 5.329
ATOM 571 N GLY A 36 4.106 -13.725 9.407
ATOM 572 CA GLY A 36 4.181 -15.187 9.310
ATOM 573 C GLY A 36 5.541 -15.769 8.895
ATOM 574 O GLY A 36 5.752 -16.993 9.080
ATOM 575 H GLY A 36 3.488 -13.296 8.733
ATOM 576 2HA GLY A 36 4.030 -15.572 10.318
ATOM 577 HA3 GLY A 36 3.287 -15.514 8.779
ATOM 578 N GLY A 37 6.518 -14.952 8.545
ATOM 579 CA GLY A 37 7.863 -15.378 8.107
ATOM 580 C GLY A 37 7.965 -15.804 6.669
ATOM 581 O GLY A 37 8.796 -16.604 6.374
ATOM 582 H GLY A 37 6.260 -13.985 8.684
ATOM 583 2HA GLY A 37 8.656 -14.644 8.247
ATOM 584 HA3 GLY A 37 8.115 -16.335 8.566
ATOM 585 N CYS A 38 7.161 -15.319 5.791
ATOM 586 CA CYS A 38 7.170 -15.482 4.311
ATOM 587 C CYS A 38 6.413 -14.398 3.594
ATOM 588 O CYS A 38 5.578 -13.722 4.185
ATOM 589 CB CYS A 38 6.754 -16.815 3.824
ATOM 590 SG CYS A 38 4.937 -17.145 3.840
ATOM 591 H CYS A 38 6.538 -14.628 6.184
ATOM 592 HA CYS A 38 8.215 -15.445 4.001
ATOM 593 2HB CYS A 38 7.174 -16.971 2.830
ATOM 594 HB3 CYS A 38 7.211 -17.580 4.452
ATOM 595 N ARG A 39 6.772 -14.282 2.293
ATOM 596 CA ARG A 39 6.097 -13.526 1.228
ATOM 597 C ARG A 39 5.858 -12.029 1.522
ATOM 598 O ARG A 39 4.698 -11.587 1.496
ATOM 599 CB ARG A 39 4.867 -14.303 0.628
ATOM 600 CG ARG A 39 5.207 -15.756 0.229
ATOM 601 CD ARG A 39 4.004 -16.561 -0.314
ATOM 602 NE ARG A 39 4.562 -17.905 -0.627
ATOM 603 CZ ARG A 39 3.936 -19.017 -0.980
ATOM 604 NH1 ARG A 39 2.638 -19.088 -1.273
ATOM 605 NH2 ARG A 39 4.621 -20.147 -0.945
ATOM 606 H ARG A 39 7.524 -14.812 1.875
ATOM 607 HA ARG A 39 6.866 -13.477 0.457
ATOM 608 2HB ARG A 39 4.111 -14.544 1.375
ATOM 609 HB3 ARG A 39 4.241 -13.755 -0.076
ATOM 610 2HG ARG A 39 6.053 -15.727 -0.458
ATOM 611 HG3 ARG A 39 5.573 -16.373 1.050
ATOM 612 2HD ARG A 39 3.292 -16.747 0.490
ATOM 613 HD3 ARG A 39 3.615 -16.098 -1.221
ATOM 614 HE ARG A 39 5.566 -18.012 -0.659
ATOM 615 1HH1 ARG A 39 2.080 -18.250 -1.185
ATOM 616 2HH1 ARG A 39 2.079 -19.870 -1.582
ATOM 617 1HH2 ARG A 39 5.594 -20.041 -0.696
ATOM 618 2HH2 ARG A 39 4.182 -21.041 -0.781
ATOM 619 N ALA A 40 6.854 -11.319 1.959
ATOM 620 CA ALA A 40 6.717 -9.865 2.308
ATOM 621 C ALA A 40 5.884 -9.145 1.334
ATOM 622 O ALA A 40 6.154 -9.243 0.108
ATOM 623 CB ALA A 40 8.136 -9.265 2.420
ATOM 624 H ALA A 40 7.762 -11.748 2.068
ATOM 625 HA ALA A 40 6.337 -9.868 3.330
ATOM 626 1HB ALA A 40 8.817 -9.431 1.585
ATOM 627 2HB ALA A 40 8.098 -8.262 2.847
ATOM 628 3HB ALA A 40 8.665 -9.799 3.209
ATOM 629 N LYS A 41 5.081 -8.146 1.750
ATOM 630 CA LYS A 41 4.813 -6.980 0.893
ATOM 631 C LYS A 41 5.903 -5.937 1.023
ATOM 632 O LYS A 41 6.776 -5.994 1.909
ATOM 633 CB LYS A 41 3.350 -6.565 1.046
ATOM 634 CG LYS A 41 2.435 -7.643 0.544
ATOM 635 CD LYS A 41 1.060 -7.188 0.196
ATOM 636 CE LYS A 41 0.165 -8.134 -0.614
ATOM 637 NZ LYS A 41 -0.895 -7.367 -1.214
ATOM 638 H LYS A 41 4.946 -8.044 2.746
ATOM 639 HA LYS A 41 4.756 -7.366 -0.124
ATOM 640 2HB LYS A 41 3.106 -6.504 2.106
ATOM 641 HB3 LYS A 41 3.236 -5.633 0.491
ATOM 642 2HG LYS A 41 2.831 -7.969 -0.418
ATOM 643 HG3 LYS A 41 2.471 -8.562 1.130
ATOM 644 2HD LYS A 41 0.561 -6.954 1.136
ATOM 645 HD3 LYS A 41 1.045 -6.187 -0.235
ATOM 646 2HE LYS A 41 0.715 -8.613 -1.424
ATOM 647 HE3 LYS A 41 -0.192 -8.938 0.030
ATOM 648 1HZ LYS A 41 -1.548 -6.955 -0.563
ATOM 649 2HZ LYS A 41 -0.547 -6.734 -1.919
ATOM 650 3HZ LYS A 41 -1.437 -7.994 -1.792
ATOM 651 N ARG A 42 5.880 -4.879 0.157
ATOM 652 CA ARG A 42 6.897 -3.891 0.135
ATOM 653 C ARG A 42 7.090 -3.129 1.442
ATOM 654 O ARG A 42 8.237 -2.801 1.847
ATOM 655 CB ARG A 42 6.572 -2.752 -0.892
ATOM 656 CG ARG A 42 6.433 -3.218 -2.267
ATOM 657 CD ARG A 42 6.403 -2.043 -3.308
ATOM 658 NE ARG A 42 5.289 -1.052 -3.048
ATOM 659 CZ ARG A 42 4.668 -0.234 -3.928
ATOM 660 NH1 ARG A 42 4.993 -0.206 -5.192
ATOM 661 NH2 ARG A 42 3.718 0.513 -3.507
ATOM 662 H ARG A 42 5.203 -4.900 -0.593
ATOM 663 HA ARG A 42 7.833 -4.353 -0.179
ATOM 664 2HB ARG A 42 5.650 -2.257 -0.587
ATOM 665 HB3 ARG A 42 7.335 -1.977 -0.828
ATOM 666 2HG ARG A 42 7.265 -3.863 -2.550
ATOM 667 HG3 ARG A 42 5.523 -3.793 -2.434
ATOM 668 2HD ARG A 42 7.384 -1.576 -3.395
ATOM 669 HD3 ARG A 42 6.162 -2.367 -4.321
ATOM 670 HE ARG A 42 4.750 -1.203 -2.207
ATOM 671 1HH1 ARG A 42 4.811 0.637 -5.717
ATOM 672 2HH1 ARG A 42 5.740 -0.845 -5.423
ATOM 673 1HH2 ARG A 42 3.275 0.317 -2.620
ATOM 674 2HH2 ARG A 42 3.204 1.143 -4.106
ATOM 675 N ASN A 43 5.973 -2.758 2.160
ATOM 676 CA ASN A 43 5.975 -2.121 3.481
ATOM 677 C ASN A 43 6.208 -3.110 4.663
ATOM 678 O ASN A 43 5.292 -3.470 5.397
ATOM 679 CB ASN A 43 4.754 -1.247 3.721
ATOM 680 CG ASN A 43 4.921 -0.094 4.704
ATOM 681 OD1 ASN A 43 5.872 0.050 5.351
ATOM 682 ND2 ASN A 43 3.863 0.719 4.723
ATOM 683 H ASN A 43 5.079 -2.804 1.692
ATOM 684 HA ASN A 43 6.848 -1.475 3.384
ATOM 685 2HB ASN A 43 4.375 -0.760 2.822
ATOM 686 HB3 ASN A 43 3.973 -1.902 4.107
ATOM 687 1HD2 ASN A 43 3.076 0.604 4.100
ATOM 688 2HD2 ASN A 43 3.782 1.482 5.380
ATOM 689 N ASN A 44 7.442 -3.651 4.757
ATOM 690 CA ASN A 44 7.760 -4.726 5.781
ATOM 691 C ASN A 44 9.267 -4.609 5.992
ATOM 692 O ASN A 44 9.984 -4.694 5.047
ATOM 693 CB ASN A 44 7.427 -6.179 5.245
ATOM 694 CG ASN A 44 7.725 -7.283 6.219
ATOM 695 OD1 ASN A 44 8.653 -7.241 7.033
ATOM 696 ND2 ASN A 44 7.057 -8.391 6.034
ATOM 697 H ASN A 44 8.172 -3.465 4.085
ATOM 698 HA ASN A 44 7.221 -4.689 6.728
ATOM 699 2HB ASN A 44 6.369 -6.170 4.983
ATOM 700 HB3 ASN A 44 7.979 -6.327 4.316
ATOM 701 1HD2 ASN A 44 7.209 -9.098 6.739
ATOM 702 2HD2 ASN A 44 6.285 -8.431 5.383
ATOM 703 N PHE A 45 9.665 -4.190 7.168
ATOM 704 CA PHE A 45 10.990 -3.890 7.611
ATOM 705 C PHE A 45 11.339 -4.643 8.918
ATOM 706 O PHE A 45 10.511 -4.965 9.791
ATOM 707 CB PHE A 45 11.184 -2.337 7.715
ATOM 708 CG PHE A 45 10.654 -1.448 6.615
ATOM 709 CD1 PHE A 45 9.429 -0.733 6.916
ATOM 710 CD2 PHE A 45 11.263 -1.279 5.372
ATOM 711 CE1 PHE A 45 8.888 0.180 5.973
ATOM 712 CE2 PHE A 45 10.652 -0.483 4.424
ATOM 713 CZ PHE A 45 9.478 0.282 4.699
ATOM 714 H PHE A 45 8.932 -4.150 7.862
ATOM 715 HA PHE A 45 11.579 -4.294 6.788
ATOM 716 2HB PHE A 45 10.703 -2.065 8.654
ATOM 717 HB3 PHE A 45 12.241 -2.211 7.953
ATOM 718 HD1 PHE A 45 8.935 -0.819 7.872
ATOM 719 HD2 PHE A 45 12.151 -1.858 5.166
ATOM 720 HE1 PHE A 45 8.066 0.817 6.265
ATOM 721 HE2 PHE A 45 11.056 -0.566 3.426
ATOM 722 HZ PHE A 45 9.044 0.854 3.892
ATOM 723 N LYS A 46 12.628 -4.866 9.013
ATOM 724 CA LYS A 46 13.280 -5.405 10.215
ATOM 725 C LYS A 46 13.335 -4.493 11.399
ATOM 726 O LYS A 46 13.449 -4.951 12.547
ATOM 727 CB LYS A 46 14.730 -5.783 9.887
ATOM 728 CG LYS A 46 15.689 -4.616 9.542
ATOM 729 CD LYS A 46 17.095 -4.998 9.051
ATOM 730 CE LYS A 46 17.022 -5.652 7.759
ATOM 731 NZ LYS A 46 18.359 -5.783 7.094
ATOM 732 H LYS A 46 13.134 -4.664 8.163
ATOM 733 HA LYS A 46 12.825 -6.346 10.525
ATOM 734 2HB LYS A 46 15.174 -6.393 10.674
ATOM 735 HB3 LYS A 46 14.632 -6.503 9.074
ATOM 736 2HG LYS A 46 15.232 -3.816 8.960
ATOM 737 HG3 LYS A 46 16.032 -4.230 10.501
ATOM 738 2HD LYS A 46 17.759 -4.134 9.073
ATOM 739 HD3 LYS A 46 17.515 -5.773 9.691
ATOM 740 2HE LYS A 46 16.450 -6.575 7.857
ATOM 741 HE3 LYS A 46 16.469 -4.994 7.089
ATOM 742 1HZ LYS A 46 18.289 -6.042 6.120
ATOM 743 2HZ LYS A 46 18.959 -4.979 7.205
ATOM 744 3HZ LYS A 46 18.922 -6.541 7.454
ATOM 745 N SER A 47 13.134 -3.218 11.175
ATOM 746 CA SER A 47 13.349 -2.293 12.285
ATOM 747 C SER A 47 12.694 -0.923 11.947
ATOM 748 O SER A 47 12.532 -0.518 10.757
ATOM 749 CB SER A 47 14.866 -2.123 12.645
ATOM 750 OG SER A 47 15.642 -1.718 11.559
ATOM 751 H SER A 47 13.233 -2.909 10.219
ATOM 752 HA SER A 47 12.882 -2.674 13.193
ATOM 753 2HB SER A 47 14.933 -1.428 13.482
ATOM 754 HB3 SER A 47 15.294 -3.094 12.895
ATOM 755 HG SER A 47 16.556 -1.903 11.785
ATOM 756 N ALA A 48 12.375 -0.176 12.984
ATOM 757 CA ALA A 48 11.836 1.205 12.902
ATOM 758 C ALA A 48 13.040 2.166 12.619
ATOM 759 O ALA A 48 12.846 3.238 12.092
ATOM 760 CB ALA A 48 11.053 1.480 14.189
ATOM 761 H ALA A 48 12.322 -0.637 13.881
ATOM 762 HA ALA A 48 11.138 1.234 12.066
ATOM 763 1HB ALA A 48 10.159 0.856 14.158
ATOM 764 2HB ALA A 48 11.798 1.116 14.896
ATOM 765 3HB ALA A 48 10.853 2.539 14.347
ATOM 766 N GLU A 49 14.269 1.696 12.738
ATOM 767 CA GLU A 49 15.549 2.323 12.263
ATOM 768 C GLU A 49 15.719 2.179 10.791
ATOM 769 O GLU A 49 15.858 3.202 10.072
ATOM 770 CB GLU A 49 16.632 1.725 13.112
ATOM 771 CG GLU A 49 18.128 1.981 12.727
ATOM 772 CD GLU A 49 19.158 1.239 13.644
ATOM 773 OE1 GLU A 49 20.058 0.577 13.143
ATOM 774 OE2 GLU A 49 18.948 1.246 14.886
ATOM 775 H GLU A 49 14.400 0.821 13.225
ATOM 776 HA GLU A 49 15.454 3.387 12.483
ATOM 777 2HB GLU A 49 16.366 2.199 14.056
ATOM 778 HB3 GLU A 49 16.450 0.653 13.037
ATOM 779 2HG GLU A 49 18.136 1.596 11.708
ATOM 780 HG3 GLU A 49 18.356 3.047 12.715
ATOM 781 N ASP A 50 15.449 1.003 10.228
ATOM 782 CA ASP A 50 15.332 0.878 8.725
ATOM 783 C ASP A 50 14.041 1.488 8.071
ATOM 784 O ASP A 50 14.120 2.223 7.069
ATOM 785 CB ASP A 50 15.633 -0.573 8.282
ATOM 786 CG ASP A 50 15.895 -0.626 6.774
ATOM 787 OD1 ASP A 50 16.848 0.049 6.344
ATOM 788 OD2 ASP A 50 15.221 -1.371 5.994
ATOM 789 H ASP A 50 15.155 0.218 10.791
ATOM 790 HA ASP A 50 16.161 1.422 8.272
ATOM 791 2HB ASP A 50 16.524 -0.852 8.844
ATOM 792 HB3 ASP A 50 14.821 -1.269 8.494
ATOM 793 N CYS A 51 12.845 1.354 8.656
ATOM 794 CA CYS A 51 11.618 2.060 8.308
ATOM 795 C CYS A 51 11.758 3.594 8.285
ATOM 796 O CYS A 51 11.353 4.228 7.311
ATOM 797 CB CYS A 51 10.506 1.644 9.228
ATOM 798 SG CYS A 51 8.832 2.388 9.059
ATOM 799 H CYS A 51 12.798 0.918 9.566
ATOM 800 HA CYS A 51 11.237 1.680 7.360
ATOM 801 2HB CYS A 51 10.393 0.561 9.184
ATOM 802 HB3 CYS A 51 10.791 1.961 10.232
ATOM 803 N MET A 52 12.378 4.204 9.299
ATOM 804 CA MET A 52 12.708 5.603 9.261
ATOM 805 C MET A 52 13.856 6.049 8.296
ATOM 806 O MET A 52 13.895 7.083 7.678
ATOM 807 CB MET A 52 12.970 6.087 10.726
ATOM 808 CG MET A 52 11.722 6.125 11.691
ATOM 809 SD MET A 52 12.141 6.646 13.366
ATOM 810 CE MET A 52 13.123 5.328 14.092
ATOM 811 H MET A 52 12.758 3.665 10.064
ATOM 812 HA MET A 52 11.855 6.179 8.904
ATOM 813 2HB MET A 52 13.736 5.442 11.157
ATOM 814 HB3 MET A 52 13.368 7.101 10.752
ATOM 815 2HG MET A 52 10.975 6.787 11.253
ATOM 816 HG3 MET A 52 11.234 5.156 11.792
ATOM 817 1HE MET A 52 12.556 4.411 14.253
ATOM 818 2HE MET A 52 14.012 5.183 13.478
ATOM 819 3HE MET A 52 13.450 5.730 15.051
ATOM 820 N ARG A 53 14.821 5.165 8.029
ATOM 821 CA ARG A 53 15.884 5.306 7.040
ATOM 822 C ARG A 53 15.300 5.136 5.579
ATOM 823 O ARG A 53 15.792 5.696 4.634
ATOM 824 CB ARG A 53 17.046 4.333 7.370
ATOM 825 CG ARG A 53 18.257 4.651 6.467
ATOM 826 CD ARG A 53 19.511 3.977 6.716
ATOM 827 NE ARG A 53 19.279 2.554 6.875
ATOM 828 CZ ARG A 53 19.602 1.776 7.898
ATOM 829 NH1 ARG A 53 20.396 2.076 8.869
ATOM 830 NH2 ARG A 53 19.123 0.539 7.954
ATOM 831 H ARG A 53 14.949 4.313 8.556
ATOM 832 HA ARG A 53 16.289 6.317 7.093
ATOM 833 2HB ARG A 53 17.345 4.503 8.404
ATOM 834 HB3 ARG A 53 16.712 3.301 7.265
ATOM 835 2HG ARG A 53 17.986 4.585 5.413
ATOM 836 HG3 ARG A 53 18.426 5.725 6.542
ATOM 837 2HD ARG A 53 20.226 4.008 5.894
ATOM 838 HD3 ARG A 53 19.785 4.278 7.727
ATOM 839 HE ARG A 53 18.788 2.067 6.138
ATOM 840 1HH1 ARG A 53 20.621 1.358 9.543
ATOM 841 2HH1 ARG A 53 21.040 2.852 8.807
ATOM 842 1HH2 ARG A 53 18.381 0.314 7.306
ATOM 843 2HH2 ARG A 53 19.382 -0.106 8.687
ATOM 844 N THR A 54 14.153 4.454 5.497
ATOM 845 CA THR A 54 13.448 4.173 4.196
ATOM 846 C THR A 54 12.283 5.120 3.871
ATOM 847 O THR A 54 12.211 5.569 2.723
ATOM 848 CB THR A 54 13.092 2.651 4.096
ATOM 849 OG1 THR A 54 14.248 1.842 4.091
ATOM 850 CG2 THR A 54 12.397 2.301 2.778
ATOM 851 H THR A 54 13.893 4.034 6.378
ATOM 852 HA THR A 54 14.193 4.293 3.409
ATOM 853 HB THR A 54 12.469 2.218 4.879
ATOM 854 HG1 THR A 54 14.440 1.874 5.031
ATOM 855 1HG2 THR A 54 12.609 1.260 2.532
ATOM 856 2HG2 THR A 54 11.329 2.516 2.740
ATOM 857 3HG2 THR A 54 12.858 2.856 1.961
ATOM 858 N CYS A 55 11.414 5.465 4.884
ATOM 859 CA CYS A 55 10.100 6.043 4.700
ATOM 860 C CYS A 55 9.920 7.406 5.386
ATOM 861 O CYS A 55 8.855 7.913 5.661
ATOM 862 CB CYS A 55 9.033 4.974 5.073
ATOM 863 SG CYS A 55 8.585 3.686 3.823
ATOM 864 H CYS A 55 11.490 4.844 5.677
ATOM 865 HA CYS A 55 10.087 6.261 3.632
ATOM 866 2HB CYS A 55 9.447 4.531 5.979
ATOM 867 HB3 CYS A 55 8.111 5.482 5.354
ATOM 868 N GLY A 56 11.088 8.105 5.711
ATOM 869 CA GLY A 56 11.076 9.290 6.702
ATOM 870 C GLY A 56 10.557 10.564 5.980
ATOM 871 O GLY A 56 10.245 11.546 6.679
ATOM 872 H GLY A 56 12.000 7.772 5.435
ATOM 873 2HA GLY A 56 10.290 9.053 7.420
ATOM 874 HA3 GLY A 56 12.083 9.460 7.083
ATOM 875 N GLY A 57 10.609 10.624 4.640
ATOM 876 CA GLY A 57 10.474 11.834 3.826
ATOM 877 C GLY A 57 9.017 12.157 3.304
ATOM 878 O GLY A 57 8.350 11.205 2.818
ATOM 879 H GLY A 57 10.889 9.765 4.190
ATOM 880 2HA GLY A 57 10.807 12.611 4.514
ATOM 881 HA3 GLY A 57 11.067 11.892 2.913
ATOM 882 N ALA A 58 8.698 13.452 3.182
ATOM 883 CA ALA A 58 7.286 13.898 2.917
ATOM 884 C ALA A 58 6.836 13.499 1.596
ATOM 885 O ALA A 58 5.636 13.446 1.333
ATOM 886 CB ALA A 58 7.261 15.464 2.893
ATOM 887 OXT ALA A 58 7.692 13.378 0.682
ATOM 888 H ALA A 58 9.320 14.138 3.585
ATOM 889 HA ALA A 58 6.658 13.407 3.660
ATOM 890 1HB ALA A 58 7.720 15.835 3.810
ATOM 891 2HB ALA A 58 7.761 15.829 1.996
ATOM 892 3HB ALA A 58 6.238 15.811 3.037
ENDMDL
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