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Commit 97136edd authored by peastman's avatar peastman
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Merge pull request #1350 from jchodera/forcefield 

Add methods to retrieve residues without matching forcefield residue templates
parents fbf0a0a2 a2289e84
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docs-source/usersguide/application.rst
View file @ 97136edd
......@@ -723,7 +723,7 @@ For the main force field, OpenMM provides the following options:
.. tabularcolumns:: |l|L|
============================= ================================================================================
File Force Field
File Force Field
============================= ================================================================================
:code:`amber96.xml` Amber96\ :cite:`Kollman1997`
:code:`amber99sb.xml` Amber99\ :cite:`Wang2000` with modified backbone torsions\ :cite:`Hornak2006`
......@@ -731,7 +731,7 @@ File Force Field
:code:`amber99sbnmr.xml` Amber99SB with modifications to fit NMR data\ :cite:`Li2010`
:code:`amber03.xml` Amber03\ :cite:`Duan2003`
:code:`amber10.xml` Amber10 (documented in the AmberTools_ manual as `ff10`)
:code:`amoeba2009.xml` AMOEBA 2009\ :cite:`Ren2002`. This force field is deprecated. It is
:code:`amoeba2009.xml` AMOEBA 2009\ :cite:`Ren2002`. This force field is deprecated. It is
recommended to use AMOEBA 2013 instead.
:code:`amoeba2013.xml` AMOEBA 2013\ :cite:`Shi2013`
:code:`charmm_polar_2013.xml` CHARMM 2013 polarizable force field\ :cite:`Lopes2013`
......@@ -746,14 +746,14 @@ files:
.. tabularcolumns:: |l|L|
=================== ============================================
File Water Model
File Water Model
=================== ============================================
:code:`tip3p.xml` TIP3P water model\ :cite:`Jorgensen1983`
:code:`tip3pfb.xml` TIP3P-FB water model\ :cite:`Wang2014`
:code:`tip4pew.xml` TIP4P-Ew water model\ :cite:`Horn2004`
:code:`tip4pfb.xml` TIP4P-FB water model\ :cite:`Wang2014`
:code:`tip5p.xml` TIP5P water model\ :cite:`Mahoney2000`
:code:`spce.xml` SPC/E water model\ :cite:`Berendsen1987`
:code:`tip3p.xml` TIP3P water model\ :cite:`Jorgensen1983`
:code:`tip3pfb.xml` TIP3P-FB water model\ :cite:`Wang2014`
:code:`tip4pew.xml` TIP4P-Ew water model\ :cite:`Horn2004`
:code:`tip4pfb.xml` TIP4P-FB water model\ :cite:`Wang2014`
:code:`tip5p.xml` TIP5P water model\ :cite:`Mahoney2000`
:code:`spce.xml` SPC/E water model\ :cite:`Berendsen1987`
:code:`swm4ndp.xml` SWM4-NDP water model\ :cite:`Lamoureux2006`
=================== ============================================
......@@ -769,7 +769,7 @@ the following files:
.. tabularcolumns:: |l|L|
========================= =================================================================================================
File Implicit Solvation Model
File Implicit Solvation Model
========================= =================================================================================================
:code:`amber96_obc.xml` GBSA-OBC solvation model\ :cite:`Onufriev2004` for use with Amber96 force field
:code:`amber99_obc.xml` GBSA-OBC solvation model for use with Amber99 force fields
......@@ -821,15 +821,15 @@ allowed values for :code:`implicitSolvent`\ :
.. tabularcolumns:: |l|L|
============= ==================================================================================================================================
Value Meaning
Value Meaning
============= ==================================================================================================================================
:code:`None` No implicit solvent is used.
:code:`HCT` Hawkins-Cramer-Truhlar GBSA model\ :cite:`Hawkins1995` (corresponds to igb=1 in AMBER)
:code:`OBC1` Onufriev-Bashford-Case GBSA model\ :cite:`Onufriev2004` using the GB\ :sup:`OBC`\ I parameters (corresponds to igb=2 in AMBER).
:code:`None` No implicit solvent is used.
:code:`HCT` Hawkins-Cramer-Truhlar GBSA model\ :cite:`Hawkins1995` (corresponds to igb=1 in AMBER)
:code:`OBC1` Onufriev-Bashford-Case GBSA model\ :cite:`Onufriev2004` using the GB\ :sup:`OBC`\ I parameters (corresponds to igb=2 in AMBER).
:code:`OBC2` Onufriev-Bashford-Case GBSA model\ :cite:`Onufriev2004` using the GB\ :sup:`OBC`\ II parameters (corresponds to igb=5 in AMBER).
This is the same model used by the GBSA-OBC files described in Section :ref:`force-fields`.
:code:`GBn` GBn solvation model\ :cite:`Mongan2007` (corresponds to igb=7 in AMBER).
:code:`GBn2` GBn2 solvation model\ :cite:`Nguyen2013` (corresponds to igb=8 in AMBER).
:code:`GBn` GBn solvation model\ :cite:`Mongan2007` (corresponds to igb=7 in AMBER).
:code:`GBn2` GBn2 solvation model\ :cite:`Nguyen2013` (corresponds to igb=8 in AMBER).
============= ==================================================================================================================================
......@@ -867,13 +867,13 @@ The :code:`nonbondedMethod` parameter can have any of the following values:
.. tabularcolumns:: |l|L|
========================= ===========================================================================================================================================================================================================================================
Value Meaning
Value Meaning
========================= ===========================================================================================================================================================================================================================================
:code:`NoCutoff` No cutoff is applied.
:code:`CutoffNonPeriodic` The reaction field method is used to eliminate all interactions beyond a cutoff distance. Not valid for AMOEBA.
:code:`NoCutoff` No cutoff is applied.
:code:`CutoffNonPeriodic` The reaction field method is used to eliminate all interactions beyond a cutoff distance. Not valid for AMOEBA.
:code:`CutoffPeriodic` The reaction field method is used to eliminate all interactions beyond a cutoff distance. Periodic boundary conditions are applied, so each atom interacts only with the nearest periodic copy of every other atom. Not valid for AMOEBA.
:code:`Ewald` Periodic boundary conditions are applied. Ewald summation is used to compute long range interactions. (This option is rarely used, since PME is much faster for all but the smallest systems.) Not valid for AMOEBA.
:code:`PME` Periodic boundary conditions are applied. The Particle Mesh Ewald method is used to compute long range interactions.
:code:`Ewald` Periodic boundary conditions are applied. Ewald summation is used to compute long range interactions. (This option is rarely used, since PME is much faster for all but the smallest systems.) Not valid for AMOEBA.
:code:`PME` Periodic boundary conditions are applied. The Particle Mesh Ewald method is used to compute long range interactions.
========================= ===========================================================================================================================================================================================================================================
......@@ -988,11 +988,11 @@ The :code:`constraints` parameter can have any of the following values:
.. tabularcolumns:: |l|L|
================ =============================================================================================================================================
Value Meaning
Value Meaning
================ =============================================================================================================================================
:code:`None` No constraints are applied. This is the default value.
:code:`HBonds` The lengths of all bonds that involve a hydrogen atom are constrained.
:code:`AllBonds` The lengths of all bonds are constrained.
:code:`None` No constraints are applied. This is the default value.
:code:`HBonds` The lengths of all bonds that involve a hydrogen atom are constrained.
:code:`AllBonds` The lengths of all bonds are constrained.
:code:`HAngles` The lengths of all bonds are constrained. In addition, all angles of the form H-X-H or H-O-X (where X is an arbitrary atom) are constrained.
================ =============================================================================================================================================
......@@ -1678,19 +1678,19 @@ Here is the definition of the :class:`ForceReporter` class:
.. samepage::
::
class ForceReporter(object):
def __init__(self, file, reportInterval):
self._out = open(file, 'w')
self._reportInterval = reportInterval
def __del__(self):
self._out.close()
def describeNextReport(self, simulation):
steps = self._reportInterval - simulation.currentStep%self._reportInterval
return (steps, False, False, True, False)
def report(self, simulation, state):
forces = state.getForces().value_in_unit(kilojoules/mole/nanometer)
for f in forces:
......@@ -1961,6 +1961,38 @@ are :code:`wo1`\ , :code:`wo2`\ , :code:`wo3`\ , :code:`wx1`\ , :code:`wx2`\ ,
:code:`wx3`\ , :code:`wy1`\ , :code:`wy2`\ , :code:`wy3`\ , :code:`p1`\ ,
:code:`p2`\ , and :code:`p3`\ .
Missing residue templates
=========================
.. CAUTION::
These features are experimental, and its API is subject to change.
You can use the :method:`getUnmatchedResidues()` method to get a list of residues
in the provided :code:`topology` object that do not currently have a matching
residue template defined in the :class:`ForceField`.
::
pdb = PDBFile('input.pdb')
forcefield = ForceField('amber99sb.xml', 'tip3p.xml')
unmatched_residues = forcefield.getUnmatchedResidues(topology)
This is useful for idenfitying issues with prepared systems, debugging issues
with residue template definitions, or identifying which additional residues need
to be parameterized.
As a convenience for parameterizing new residues, you can also get a list of
residues and empty residue templates using :method:`generateTemplatesForUnmatchedResidues`
::
pdb = PDBFile('input.pdb')
forcefield = ForceField('amber99sb.xml', 'tip3p.xml')
[templates, residues] = forcefield.generateTemplatesForUnmatchedResidues(topology)
# Se the atom types
for template in templates:
for atom in template.atoms:
atom.type = ... # set the atom types here
# Register the template with the forcefield.
forcefield.registerResidueTemplate(template)
<HarmonicBondForce>
===================
......
wrappers/python/simtk/openmm/app/forcefield.py
View file @ 97136edd
......@@ -573,6 +573,104 @@ class ForceField(object):
break
return [template, matches]
def _buildBondedToAtomList(self, topology):
"""Build a list of which atom indices are bonded to each atom.
Parameters
----------
topology : Topology
The Topology whose bonds are to be indexed.
Returns
-------
bondedToAtom : list of set of int
bondedToAtom[index] is the set of atom indices bonded to atom `index`
"""
bondedToAtom = []
for atom in topology.atoms():
bondedToAtom.append(set())
for (atom1, atom2) in topology.bonds():
bondedToAtom[atom1.index].add(atom2.index)
bondedToAtom[atom2.index].add(atom1.index)
return bondedToAtom
def getUnmatchedResidues(self, topology):
"""Return a list of Residue objects from specified topology for which no forcefield templates are available.
.. CAUTION:: This method is experimental, and its API is subject to change.
Parameters
----------
topology : Topology
The Topology whose residues are to be checked against the forcefield residue templates.
Returns
-------
unmatched_residues : list of Residue
List of Residue objects from `topology` for which no forcefield residue templates are available.
Note that multiple instances of the same residue appearing at different points in the topology may be returned.
This method may be of use in generating missing residue templates or diagnosing parameterization failures.
"""
# Find the template matching each residue, compiling a list of residues for which no templates are available.
bondedToAtom = self._buildBondedToAtomList(topology)
unmatched_residues = list() # list of unmatched residues
for chain in topology.chains():
for res in chain.residues():
# Attempt to match one of the existing templates.
[template, matches] = self._getResidueTemplateMatches(res, bondedToAtom)
if matches is None:
# No existing templates match.
unmatched_residues.append(res)
return unmatched_residues
def generateTemplatesForUnmatchedResidues(self, topology):
"""Generate forcefield residue templates for residues in specified topology for which no forcefield templates are available.
.. CAUTION:: This method is experimental, and its API is subject to change.
Parameters
----------
topology : Topology
The Topology whose residues are to be checked against the forcefield residue templates.
Returns
-------
templates : list of _TemplateData
List of forcefield residue templates corresponding to residues in `topology` for which no forcefield templates are currently available.
Atom types will be set to `None`, but template name, atom names, elements, and connectivity will be taken from corresponding Residue objects.
residues : list of Residue
List of Residue objects that were used to generate the templates.
`residues[index]` is the Residue that was used to generate the template `templates[index]`
"""
# Get a non-unique list of unmatched residues.
unmatched_residues = self.getUnmatchedResidues(topology)
# Generate a unique list of unmatched residues by comparing fingerprints.
bondedToAtom = self._buildBondedToAtomList(topology)
unique_unmatched_residues = list() # list of unique unmatched Residue objects from topology
templates = list() # corresponding _TemplateData templates
signatures = set()
for residue in unmatched_residues:
signature = _createResidueSignature([ atom.element for atom in residue.atoms() ])
template = _createResidueTemplate(residue)
is_unique = True
if signature in signatures:
# Signature is the same as an existing residue; check connectivity.
for check_residue in unique_unmatched_residues:
matches = _matchResidue(check_residue, template, bondedToAtom)
if matches is not None:
is_unique = False
if is_unique:
# Residue is unique.
unique_unmatched_residues.append(residue)
signatures.add(signature)
templates.append(template)
return [templates, unique_unmatched_residues]
def createSystem(self, topology, nonbondedMethod=NoCutoff, nonbondedCutoff=1.0*unit.nanometer,
constraints=None, rigidWater=True, removeCMMotion=True, hydrogenMass=None, **args):
"""Construct an OpenMM System representing a Topology with this force field.
......@@ -853,7 +951,6 @@ def _createResidueSignature(elements):
s += element.symbol+str(count)
return s
def _matchResidue(res, template, bondedToAtom):
"""Determine whether a residue matches a template and return a list of corresponding atoms.
......@@ -998,6 +1095,34 @@ def _findMatchErrors(forcefield, res):
return 'The set of atoms is similar to %s, but it is missing %d atoms.' % (bestMatchName, numBestMatchAtoms-numResidueAtoms)
return 'This might mean your input topology is missing some atoms or bonds, or possibly that you are using the wrong force field.'
def _createResidueTemplate(residue):
"""Create a _TemplateData template from a Residue object.
Parameters
----------
residue : Residue
The Residue from which the template is to be constructed.
Returns
-------
template : _TemplateData
The residue template, with atom types set to None.
This method may be useful in creating new residue templates for residues without templates defined by the ForceField.
"""
template = ForceField._TemplateData(residue.name)
for atom in residue.atoms():
template.atoms.append(ForceField._TemplateAtomData(atom.name, None, atom.element))
for (atom1,atom2) in residue.internal_bonds():
template.addBondByName(atom1.name, atom2.name)
residue_atoms = [ atom for atom in residue.atoms() ]
for (atom1,atom2) in residue.external_bonds():
if atom1 in residue_atoms:
template.addExternalBondByName(atom1.name)
elif atom2 in residue_atoms:
template.addExternalBondByName(atom2.name)
return template
# The following classes are generators that know how to create Force subclasses and add them to a System that is being
# created. Each generator class must define two methods: 1) a static method that takes an etree Element and a ForceField,
......@@ -4558,3 +4683,5 @@ class DrudeGenerator:
drude.addScreenedPair(drude1, drude2, thole1+thole2)
parsers["DrudeForce"] = DrudeGenerator.parseElement
#=============================================================================================
wrappers/python/tests/TestForceField.py
View file @ 97136edd
......@@ -13,9 +13,9 @@ else:
class TestForceField(unittest.TestCase):
"""Test the ForceField.createSystem() method."""
def setUp(self):
"""Set up the tests by loading the input pdb files and force field
"""Set up the tests by loading the input pdb files and force field
xml files.
"""
......@@ -33,16 +33,16 @@ class TestForceField(unittest.TestCase):
def test_NonbondedMethod(self):
"""Test all five options for the nonbondedMethod parameter."""
methodMap = {NoCutoff:NonbondedForce.NoCutoff,
CutoffNonPeriodic:NonbondedForce.CutoffNonPeriodic,
CutoffPeriodic:NonbondedForce.CutoffPeriodic,
methodMap = {NoCutoff:NonbondedForce.NoCutoff,
CutoffNonPeriodic:NonbondedForce.CutoffNonPeriodic,
CutoffPeriodic:NonbondedForce.CutoffPeriodic,
Ewald:NonbondedForce.Ewald, PME: NonbondedForce.PME}
for method in methodMap:
system = self.forcefield1.createSystem(self.pdb1.topology,
nonbondedMethod=method)
forces = system.getForces()
self.assertTrue(any(isinstance(f, NonbondedForce) and
f.getNonbondedMethod()==methodMap[method]
self.assertTrue(any(isinstance(f, NonbondedForce) and
f.getNonbondedMethod()==methodMap[method]
for f in forces))
def test_DispersionCorrection(self):
......@@ -50,7 +50,7 @@ class TestForceField(unittest.TestCase):
for useDispersionCorrection in [True, False]:
system = self.forcefield1.createSystem(self.pdb1.topology,
nonbondedCutoff=2*nanometer,
nonbondedCutoff=2*nanometer,
useDispersionCorrection=useDispersionCorrection)
for force in system.getForces():
......@@ -62,8 +62,8 @@ class TestForceField(unittest.TestCase):
for method in [CutoffNonPeriodic, CutoffPeriodic, Ewald, PME]:
system = self.forcefield1.createSystem(self.pdb1.topology,
nonbondedMethod=method,
nonbondedCutoff=2*nanometer,
nonbondedMethod=method,
nonbondedCutoff=2*nanometer,
constraints=HBonds)
cutoff_distance = 0.0*nanometer
cutoff_check = 2.0*nanometer
......@@ -81,29 +81,29 @@ class TestForceField(unittest.TestCase):
def test_RigidWaterAndConstraints(self):
"""Test all eight options for the constraints and rigidWater parameters."""
topology = self.pdb1.topology
for constraints_value in [None, HBonds, AllBonds, HAngles]:
for rigidWater_value in [True, False]:
system = self.forcefield1.createSystem(topology,
constraints=constraints_value,
constraints=constraints_value,
rigidWater=rigidWater_value)
validateConstraints(self, topology, system,
validateConstraints(self, topology, system,
constraints_value, rigidWater_value)
def test_ImplicitSolvent(self):
"""Test the four types of implicit solvents using the implicitSolvent
"""Test the four types of implicit solvents using the implicitSolvent
parameter.
"""
topology = self.pdb2.topology
topology = self.pdb2.topology
system = self.forcefield2.createSystem(topology)
forces = system.getForces()
self.assertTrue(any(isinstance(f, GBSAOBCForce) for f in forces))
def test_ImplicitSolventParameters(self):
"""Test that solventDielectric and soluteDielectric are passed correctly
"""Test that solventDielectric and soluteDielectric are passed correctly
for the different types of implicit solvent.
"""
......@@ -121,12 +121,12 @@ class TestForceField(unittest.TestCase):
found_matching_solute_dielectric = True
if isinstance(force, NonbondedForce):
self.assertEqual(force.getReactionFieldDielectric(), 1.0)
self.assertTrue(found_matching_solvent_dielectric and
self.assertTrue(found_matching_solvent_dielectric and
found_matching_solute_dielectric)
def test_HydrogenMass(self):
"""Test that altering the mass of hydrogens works correctly."""
topology = self.pdb1.topology
hydrogenMass = 4*amu
system1 = self.forcefield1.createSystem(topology)
......@@ -138,10 +138,10 @@ class TestForceField(unittest.TestCase):
totalMass1 = sum([system1.getParticleMass(i) for i in range(system1.getNumParticles())]).value_in_unit(amu)
totalMass2 = sum([system2.getParticleMass(i) for i in range(system2.getNumParticles())]).value_in_unit(amu)
self.assertAlmostEqual(totalMass1, totalMass2)
def test_Forces(self):
"""Compute forces and compare them to ones generated with a previous version of OpenMM to ensure they haven't changed."""
pdb = PDBFile('systems/lysozyme-implicit.pdb')
system = self.forcefield2.createSystem(pdb.topology)
integrator = VerletIntegrator(0.001)
......@@ -156,10 +156,10 @@ class TestForceField(unittest.TestCase):
if diff > 0.1 and diff/norm(f1) > 1e-3:
numDifferences += 1
self.assertTrue(numDifferences < system.getNumParticles()/20) # Tolerate occasional differences from numerical error
def test_ProgrammaticForceField(self):
"""Test building a ForceField programmatically."""
# Build the ForceField for TIP3P programmatically.
ff = ForceField()
ff.registerAtomType({'name':'tip3p-O', 'class':'OW', 'mass':15.99943*daltons, 'element':elem.oxygen})
......@@ -181,11 +181,11 @@ class TestForceField(unittest.TestCase):
nonbonded.registerAtom({'type':'tip3p-O', 'charge':-0.834, 'sigma':0.31507524065751241*nanometers, 'epsilon':0.635968*kilojoules_per_mole})
nonbonded.registerAtom({'type':'tip3p-H', 'charge':0.417, 'sigma':1*nanometers, 'epsilon':0*kilojoules_per_mole})
ff.registerGenerator(nonbonded)
# Build a water box.
modeller = Modeller(Topology(), [])
modeller.addSolvent(ff, boxSize=Vec3(3, 3, 3)*nanometers)
# Create a system using the programmatic force field as well as one from an XML file.
system1 = ff.createSystem(modeller.topology)
ff2 = ForceField('tip3p.xml')
......@@ -261,19 +261,11 @@ class TestForceField(unittest.TestCase):
from uuid import uuid4
template_name = uuid4()
# Create residue template.
template = ForceField._TemplateData(template_name)
for atom in residue.atoms():
typename = 'XXX'
atom_template = ForceField._TemplateAtomData(atom.name, typename, atom.element)
template.atoms.append(atom_template)
for (atom1,atom2) in residue.internal_bonds():
template.addBondByName(atom1.name, atom2.name)
residue_atoms = [ atom for atom in residue.atoms() ]
for (atom1,atom2) in residue.external_bonds():
if atom1 in residue_atoms:
template.addExternalBondByName(atom1.name)
elif atom2 in residue_atoms:
template.addExternalBondByName(atom2.name)
from simtk.openmm.app.forcefield import _createResidueTemplate
template = _createResidueTemplate(residue) # use helper function
template.name = template_name # replace template name
for (template_atom, residue_atom) in zip(template.atoms, residue.atoms()):
template_atom.type = 'XXX' # replace atom type
# Register the template.
forcefield.registerResidueTemplate(template)
......@@ -347,11 +339,103 @@ class TestForceField(unittest.TestCase):
system = forcefield.createSystem(pdb.topology, nonbondedMethod=test['nonbondedMethod'])
# TODO: Test energies are finite?
def test_getUnmatchedResidues(self):
"""Test retrieval of list of residues for which no templates are available."""
# Load the PDB file.
pdb = PDBFile(os.path.join('systems', 'T4-lysozyme-L99A-p-xylene-implicit.pdb'))
# Create a ForceField object.
forcefield = ForceField('amber99sb.xml', 'tip3p.xml')
# Get list of unmatched residues.
unmatched_residues = forcefield.getUnmatchedResidues(pdb.topology)
# Check results.
self.assertEqual(len(unmatched_residues), 1)
self.assertEqual(unmatched_residues[0].name, 'TMP')
self.assertEqual(unmatched_residues[0].id, '163')
# Load the PDB file.
pdb = PDBFile(os.path.join('systems', 'ala_ala_ala.pdb'))
# Create a ForceField object.
forcefield = ForceField('tip3p.xml')
# Get list of unmatched residues.
unmatched_residues = forcefield.getUnmatchedResidues(pdb.topology)
# Check results.
self.assertEqual(len(unmatched_residues), 3)
self.assertEqual(unmatched_residues[0].name, 'ALA')
self.assertEqual(unmatched_residues[0].chain.id, 'X')
self.assertEqual(unmatched_residues[0].id, '1')
def test_ggenerateTemplatesForUnmatchedResidues(self):
"""Test generation of blank forcefield residue templates for unmatched residues."""
#
# Test where we generate parameters for only a ligand.
#
# Load the PDB file.
pdb = PDBFile(os.path.join('systems', 'nacl-water.pdb'))
# Create a ForceField object.
forcefield = ForceField('tip3p.xml')
# Get list of unmatched residues.
unmatched_residues = forcefield.getUnmatchedResidues(pdb.topology)
[templates, residues] = forcefield.generateTemplatesForUnmatchedResidues(pdb.topology)
# Check results.
self.assertEqual(len(unmatched_residues), 24)
self.assertEqual(len(residues), 2)
self.assertEqual(len(templates), 2)
unique_names = set([ residue.name for residue in residues ])
self.assertTrue('HOH' not in unique_names)
self.assertTrue('NA' in unique_names)
self.assertTrue('CL' in unique_names)
template_names = set([ template.name for template in templates ])
self.assertTrue('HOH' not in template_names)
self.assertTrue('NA' in template_names)
self.assertTrue('CL' in template_names)
# Define forcefield parameters using returned templates.
# NOTE: This parameter definition file will currently only work for residues that either have
# no external bonds or external bonds to other residues parameterized by the simpleTemplateGenerator.
simple_ffxml_contents = """
<ForceField>
<AtomTypes>
<Type name="XXX" class="XXX" element="C" mass="12.0"/>
</AtomTypes>
<HarmonicBondForce>
<Bond type1="XXX" type2="XXX" length="0.1409" k="392459.2"/>
</HarmonicBondForce>
<HarmonicAngleForce>
<Angle type1="XXX" type2="XXX" type3="XXX" angle="2.09439510239" k="527.184"/>
</HarmonicAngleForce>
<NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
<Atom type="XXX" charge="0.000" sigma="0.315" epsilon="0.635"/>
</NonbondedForce>
</ForceField>"""
#
# Test the pre-geenration of missing residue template for a ligand.
#
# Load the PDB file.
pdb = PDBFile(os.path.join('systems', 'T4-lysozyme-L99A-p-xylene-implicit.pdb'))
# Create a ForceField object.
forcefield = ForceField('amber99sb.xml', 'tip3p.xml', StringIO(simple_ffxml_contents))
# Get list of unique unmatched residues.
[templates, residues] = forcefield.generateTemplatesForUnmatchedResidues(pdb.topology)
# Add residue templates to forcefield.
for template in templates:
# Replace atom types.
for atom in template.atoms:
atom.type = 'XXX'
# Register the template.
forcefield.registerResidueTemplate(template)
# Parameterize system.
system = forcefield.createSystem(pdb.topology, nonbondedMethod=NoCutoff)
# TODO: Test energies are finite?
class AmoebaTestForceField(unittest.TestCase):
"""Test the ForceField.createSystem() method with the AMOEBA forcefield."""
def setUp(self):
"""Set up the tests by loading the input pdb files and force field
"""Set up the tests by loading the input pdb files and force field
xml files.
"""
......@@ -475,4 +559,3 @@ class AmoebaTestForceField(unittest.TestCase):
if __name__ == '__main__':
unittest.main()
wrappers/python/tests/systems/nacl-water.pdb 0 → 100644
View file @ 97136edd
REMARK 1 CREATED WITH OPENMM 7.0, 2016-01-19
CRYST1 25.000 25.000 25.000 90.00 90.00 90.00 P 1 1
ATOM 1 O HOH A 1 16.542 1.137 1.217 1.00 0.00 O
ATOM 2 H1 HOH A 1 16.607 1.900 1.792 1.00 0.00 H
ATOM 3 H2 HOH A 1 16.936 0.425 1.720 1.00 0.00 H
ATOM 4 O HOH A 2 6.907 4.515 15.868 1.00 0.00 O
ATOM 5 H1 HOH A 2 6.691 3.769 16.427 1.00 0.00 H
ATOM 6 H2 HOH A 2 6.065 4.807 15.519 1.00 0.00 H
ATOM 7 O HOH A 3 8.652 13.829 9.240 1.00 0.00 O
ATOM 8 H1 HOH A 3 8.434 13.094 8.666 1.00 0.00 H
ATOM 9 H2 HOH A 3 8.656 14.592 8.662 1.00 0.00 H
ATOM 10 O HOH A 4 19.157 6.153 8.990 1.00 0.00 O
ATOM 11 H1 HOH A 4 18.634 6.743 9.533 1.00 0.00 H
ATOM 12 H2 HOH A 4 20.057 6.463 9.096 1.00 0.00 H
ATOM 13 O HOH A 5 24.317 24.461 24.534 1.00 0.00 O
ATOM 14 H1 HOH A 5 23.772 23.674 24.536 1.00 0.00 H
ATOM 15 H2 HOH A 5 25.199 24.142 24.722 1.00 0.00 H
ATOM 16 O HOH A 6 18.268 19.436 21.092 1.00 0.00 O
ATOM 17 H1 HOH A 6 18.220 18.481 21.120 1.00 0.00 H
ATOM 18 H2 HOH A 6 18.949 19.623 20.446 1.00 0.00 H
ATOM 19 O HOH A 7 2.535 5.320 2.969 1.00 0.00 O
ATOM 20 H1 HOH A 7 1.639 5.143 2.681 1.00 0.00 H
ATOM 21 H2 HOH A 7 3.028 5.439 2.157 1.00 0.00 H
ATOM 22 Na NA A 8 13.489 0.884 20.527 1.00 0.00 Na
ATOM 23 Du1 NA A 8 12.432 1.228 20.412 1.00 0.00 H
ATOM 24 Du2 NA A 8 13.325 24.777 19.714 1.00 0.00 H
ATOM 25 O HOH A 9 6.350 6.106 21.790 1.00 0.00 O
ATOM 26 H1 HOH A 9 5.794 5.585 22.369 1.00 0.00 H
ATOM 27 H2 HOH A 9 5.764 6.396 21.091 1.00 0.00 H
ATOM 28 O HOH A 10 21.653 21.115 5.212 1.00 0.00 O
ATOM 29 H1 HOH A 10 21.186 20.715 5.945 1.00 0.00 H
ATOM 30 H2 HOH A 10 21.910 20.377 4.659 1.00 0.00 H
ATOM 31 O HOH A 11 23.718 23.874 18.083 1.00 0.00 O
ATOM 32 H1 HOH A 11 23.266 24.401 18.742 1.00 0.00 H
ATOM 33 H2 HOH A 11 24.234 23.247 18.589 1.00 0.00 H
ATOM 34 O HOH A 12 4.898 2.644 5.453 1.00 0.00 O
ATOM 35 H1 HOH A 12 5.008 2.042 6.189 1.00 0.00 H
ATOM 36 H2 HOH A 12 5.625 2.438 4.864 1.00 0.00 H
ATOM 37 O HOH A 13 9.449 21.972 18.750 1.00 0.00 O
ATOM 38 H1 HOH A 13 9.820 21.912 17.870 1.00 0.00 H
ATOM 39 H2 HOH A 13 10.117 22.428 19.262 1.00 0.00 H
ATOM 40 O HOH A 14 18.178 1.412 21.479 1.00 0.00 O
ATOM 41 H1 HOH A 14 18.422 1.209 22.382 1.00 0.00 H
ATOM 42 H2 HOH A 14 17.308 1.806 21.549 1.00 0.00 H
ATOM 43 O HOH A 15 5.843 8.843 13.144 1.00 0.00 O
ATOM 44 H1 HOH A 15 4.987 8.874 12.717 1.00 0.00 H
ATOM 45 H2 HOH A 15 6.397 8.354 12.535 1.00 0.00 H
ATOM 46 O HOH A 16 23.218 3.631 19.105 1.00 0.00 O
ATOM 47 H1 HOH A 16 23.705 4.352 19.503 1.00 0.00 H
ATOM 48 H2 HOH A 16 22.303 3.813 19.318 1.00 0.00 H
ATOM 49 O HOH A 17 14.989 8.268 16.236 1.00 0.00 O
ATOM 50 H1 HOH A 17 15.844 8.693 16.307 1.00 0.00 H
ATOM 51 H2 HOH A 17 15.062 7.487 16.785 1.00 0.00 H
ATOM 52 O HOH A 18 5.471 1.857 23.219 1.00 0.00 O
ATOM 53 H1 HOH A 18 4.771 1.685 22.590 1.00 0.00 H
ATOM 54 H2 HOH A 18 5.273 1.285 23.961 1.00 0.00 H
ATOM 55 O HOH A 19 0.867 2.163 13.171 1.00 0.00 O
ATOM 56 H1 HOH A 19 0.651 1.320 12.772 1.00 0.00 H
ATOM 57 H2 HOH A 19 0.489 2.813 12.579 1.00 0.00 H
ATOM 58 O HOH A 20 4.450 9.494 0.839 1.00 0.00 O
ATOM 59 H1 HOH A 20 4.784 10.360 0.607 1.00 0.00 H
ATOM 60 H2 HOH A 20 5.194 8.907 0.705 1.00 0.00 H
ATOM 61 O HOH A 21 24.274 10.537 20.956 1.00 0.00 O
ATOM 62 H1 HOH A 21 24.529 11.431 20.729 1.00 0.00 H
ATOM 63 H2 HOH A 21 24.580 10.006 20.222 1.00 0.00 H
ATOM 64 O HOH A 22 14.091 20.337 17.712 1.00 0.00 O
ATOM 65 H1 HOH A 22 13.907 19.628 17.097 1.00 0.00 H
ATOM 66 H2 HOH A 22 14.831 20.805 17.324 1.00 0.00 H
ATOM 67 O HOH A 23 16.823 14.199 4.220 1.00 0.00 O
ATOM 68 H1 HOH A 23 15.931 14.465 3.999 1.00 0.00 H
ATOM 69 H2 HOH A 23 17.265 14.117 3.374 1.00 0.00 H
ATOM 70 O HOH A 24 23.455 14.646 5.719 1.00 0.00 O
ATOM 71 H1 HOH A 24 23.227 15.543 5.963 1.00 0.00 H
ATOM 72 H2 HOH A 24 24.230 14.445 6.243 1.00 0.00 H
ATOM 73 O HOH A 25 2.579 13.244 21.495 1.00 0.00 O
ATOM 74 H1 HOH A 25 2.745 14.045 20.998 1.00 0.00 H
ATOM 75 H2 HOH A 25 2.835 12.537 20.903 1.00 0.00 H
ATOM 76 O HOH A 26 2.879 1.447 0.628 1.00 0.00 O
ATOM 77 H1 HOH A 26 2.256 1.360 1.350 1.00 0.00 H
ATOM 78 H2 HOH A 26 2.461 2.061 0.024 1.00 0.00 H
ATOM 79 O HOH A 27 20.880 18.983 15.991 1.00 0.00 O
ATOM 80 H1 HOH A 27 21.491 19.541 15.509 1.00 0.00 H
ATOM 81 H2 HOH A 27 20.370 19.592 16.525 1.00 0.00 H
ATOM 82 Cl CL A 28 11.897 21.937 4.870 1.00 0.00 Cl
ATOM 83 Du1 CL A 28 12.061 20.957 4.738 1.00 0.00 H
ATOM 84 Du2 CL A 28 11.758 21.988 6.054 1.00 0.00 H
ATOM 85 O HOH A 29 20.235 1.274 19.546 1.00 0.00 O
ATOM 86 H1 HOH A 29 19.446 0.999 20.014 1.00 0.00 H
ATOM 87 H2 HOH A 29 20.887 0.607 19.762 1.00 0.00 H
ATOM 88 Na NA A 30 21.559 15.234 24.762 1.00 0.00 Na
ATOM 89 Du1 NA A 30 21.898 15.767 24.377 1.00 0.00 H
ATOM 90 Du2 NA A 30 21.992 15.553 0.489 1.00 0.00 H
ATOM 91 O HOH A 31 3.307 1.493 21.553 1.00 0.00 O
ATOM 92 H1 HOH A 31 2.846 2.290 21.817 1.00 0.00 H
ATOM 93 H2 HOH A 31 2.643 0.805 21.601 1.00 0.00 H
ATOM 94 O HOH A 32 20.101 4.752 0.023 1.00 0.00 O
ATOM 95 H1 HOH A 32 19.814 5.418 0.647 1.00 0.00 H
ATOM 96 H2 HOH A 32 20.074 3.932 0.517 1.00 0.00 H
ATOM 97 O HOH A 33 9.926 16.029 15.104 1.00 0.00 O
ATOM 98 H1 HOH A 33 9.018 15.892 14.835 1.00 0.00 H
ATOM 99 H2 HOH A 33 10.096 16.952 14.913 1.00 0.00 H
ATOM 100 O HOH A 34 8.614 7.942 2.562 1.00 0.00 O
ATOM 101 H1 HOH A 34 8.374 8.602 3.212 1.00 0.00 H
ATOM 102 H2 HOH A 34 9.433 8.264 2.183 1.00 0.00 H
ATOM 103 O HOH A 35 17.178 16.169 24.809 1.00 0.00 O
ATOM 104 H1 HOH A 35 16.285 16.382 24.538 1.00 0.00 H
ATOM 105 H2 HOH A 35 17.736 16.662 24.208 1.00 0.00 H
ATOM 106 O HOH A 36 23.957 8.282 0.428 1.00 0.00 O
ATOM 107 H1 HOH A 36 24.114 9.041 -0.134 1.00 0.00 H
ATOM 108 H2 HOH A 36 24.830 7.932 0.606 1.00 0.00 H
ATOM 109 O HOH A 37 3.086 17.038 10.752 1.00 0.00 O
ATOM 110 H1 HOH A 37 3.472 17.630 10.106 1.00 0.00 H
ATOM 111 H2 HOH A 37 3.183 16.167 10.366 1.00 0.00 H
ATOM 112 O HOH A 38 2.088 7.074 20.261 1.00 0.00 O
ATOM 113 H1 HOH A 38 1.351 6.558 20.588 1.00 0.00 H
ATOM 114 H2 HOH A 38 1.692 7.702 19.656 1.00 0.00 H
ATOM 115 O HOH A 39 17.348 1.678 18.573 1.00 0.00 O
ATOM 116 H1 HOH A 39 17.602 0.869 19.016 1.00 0.00 H
ATOM 117 H2 HOH A 39 16.889 2.185 19.243 1.00 0.00 H
ATOM 118 O HOH A 40 24.359 17.460 5.934 1.00 0.00 O
ATOM 119 H1 HOH A 40 25.184 17.900 5.729 1.00 0.00 H
ATOM 120 H2 HOH A 40 24.250 17.583 6.877 1.00 0.00 H
ATOM 121 O HOH A 41 15.268 10.695 17.710 1.00 0.00 O
ATOM 122 H1 HOH A 41 15.392 10.128 18.471 1.00 0.00 H
ATOM 123 H2 HOH A 41 16.072 10.592 17.200 1.00 0.00 H
ATOM 124 O HOH A 42 21.932 18.484 1.095 1.00 0.00 O
ATOM 125 H1 HOH A 42 21.125 17.970 1.106 1.00 0.00 H
ATOM 126 H2 HOH A 42 22.127 18.606 0.166 1.00 0.00 H
ATOM 127 O HOH A 43 19.028 6.541 1.580 1.00 0.00 O
ATOM 128 H1 HOH A 43 18.200 6.476 2.054 1.00 0.00 H
ATOM 129 H2 HOH A 43 19.490 7.266 2.002 1.00 0.00 H
ATOM 130 O HOH A 44 0.203 17.258 0.589 1.00 0.00 O
ATOM 131 H1 HOH A 44 1.159 17.205 0.603 1.00 0.00 H
ATOM 132 H2 HOH A 44 -0.058 17.125 1.500 1.00 0.00 H
ATOM 133 Na NA A 45 23.526 3.001 24.388 1.00 0.00 Na
ATOM 134 Du1 NA A 45 22.778 2.610 23.938 1.00 0.00 H
ATOM 135 Du2 NA A 45 23.185 3.815 24.760 1.00 0.00 H
ATOM 136 O HOH A 46 23.852 21.081 21.791 1.00 0.00 O
ATOM 137 H1 HOH A 46 24.045 20.654 22.626 1.00 0.00 H
ATOM 138 H2 HOH A 46 23.272 21.807 22.021 1.00 0.00 H
ATOM 139 Cl CL A 47 3.249 6.087 17.006 1.00 0.00 Cl
ATOM 140 Du1 CL A 47 3.527 6.119 15.926 1.00 0.00 H
ATOM 141 Du2 CL A 47 3.355 5.415 17.655 1.00 0.00 H
ATOM 142 O HOH A 48 18.589 13.324 16.978 1.00 0.00 O
ATOM 143 H1 HOH A 48 19.500 13.209 17.249 1.00 0.00 H
ATOM 144 H2 HOH A 48 18.543 14.228 16.668 1.00 0.00 H
ATOM 145 O HOH A 49 21.923 21.200 19.033 1.00 0.00 O
ATOM 146 H1 HOH A 49 22.172 20.877 19.900 1.00 0.00 H
ATOM 147 H2 HOH A 49 22.404 22.021 18.936 1.00 0.00 H
ATOM 148 O HOH A 50 23.480 5.947 3.480 1.00 0.00 O
ATOM 149 H1 HOH A 50 24.060 5.321 3.047 1.00 0.00 H
ATOM 150 H2 HOH A 50 22.612 5.546 3.427 1.00 0.00 H
ATOM 151 O HOH A 51 21.584 22.743 22.498 1.00 0.00 O
ATOM 152 H1 HOH A 51 21.604 22.700 23.454 1.00 0.00 H
ATOM 153 H2 HOH A 51 20.724 22.396 22.261 1.00 0.00 H
ATOM 154 O HOH A 52 21.231 10.471 18.289 1.00 0.00 O
ATOM 155 H1 HOH A 52 21.539 9.972 19.045 1.00 0.00 H
ATOM 156 H2 HOH A 52 21.961 10.446 17.670 1.00 0.00 H
ATOM 157 O HOH A 53 -0.273 15.543 19.214 1.00 0.00 O
ATOM 158 H1 HOH A 53 0.066 15.987 19.991 1.00 0.00 H
ATOM 159 H2 HOH A 53 0.322 14.805 19.080 1.00 0.00 H
ATOM 160 O HOH A 54 15.290 22.820 3.398 1.00 0.00 O
ATOM 161 H1 HOH A 54 14.543 23.273 3.007 1.00 0.00 H
ATOM 162 H2 HOH A 54 14.903 22.243 4.056 1.00 0.00 H
ATOM 163 O HOH A 55 16.302 18.399 6.136 1.00 0.00 O
ATOM 164 H1 HOH A 55 16.847 17.644 5.916 1.00 0.00 H
ATOM 165 H2 HOH A 55 15.428 18.162 5.828 1.00 0.00 H
ATOM 166 O HOH A 56 19.788 18.065 23.323 1.00 0.00 O
ATOM 167 H1 HOH A 56 19.706 18.924 22.909 1.00 0.00 H
ATOM 168 H2 HOH A 56 20.037 17.478 22.609 1.00 0.00 H
ATOM 169 O HOH A 57 16.914 16.800 21.055 1.00 0.00 O
ATOM 170 H1 HOH A 57 16.076 16.338 21.031 1.00 0.00 H
ATOM 171 H2 HOH A 57 17.460 16.340 20.418 1.00 0.00 H
ATOM 172 O HOH A 58 5.678 23.718 23.605 1.00 0.00 O
ATOM 173 H1 HOH A 58 6.353 24.072 23.026 1.00 0.00 H
ATOM 174 H2 HOH A 58 5.000 23.395 23.012 1.00 0.00 H
ATOM 175 O HOH A 59 0.026 15.303 15.192 1.00 0.00 O
ATOM 176 H1 HOH A 59 -0.218 15.674 14.344 1.00 0.00 H
ATOM 177 H2 HOH A 59 0.692 15.900 15.533 1.00 0.00 H
ATOM 178 O HOH A 60 16.479 22.601 6.667 1.00 0.00 O
ATOM 179 H1 HOH A 60 17.153 21.978 6.397 1.00 0.00 H
ATOM 180 H2 HOH A 60 16.927 23.447 6.688 1.00 0.00 H
ATOM 181 O HOH A 61 1.085 22.154 15.629 1.00 0.00 O
ATOM 182 H1 HOH A 61 1.352 21.387 16.137 1.00 0.00 H
ATOM 183 H2 HOH A 61 1.846 22.733 15.652 1.00 0.00 H
ATOM 184 O HOH A 62 23.222 23.775 12.959 1.00 0.00 O
ATOM 185 H1 HOH A 62 23.509 24.122 12.115 1.00 0.00 H
ATOM 186 H2 HOH A 62 23.207 24.536 13.539 1.00 0.00 H
ATOM 187 O HOH A 63 3.128 19.185 21.547 1.00 0.00 O
ATOM 188 H1 HOH A 63 3.243 18.705 22.367 1.00 0.00 H
ATOM 189 H2 HOH A 63 4.017 19.418 21.279 1.00 0.00 H
ATOM 190 O HOH A 64 3.683 7.802 22.369 1.00 0.00 O
ATOM 191 H1 HOH A 64 3.496 7.803 21.430 1.00 0.00 H
ATOM 192 H2 HOH A 64 2.933 7.355 22.762 1.00 0.00 H
ATOM 193 O HOH A 65 6.336 7.151 1.159 1.00 0.00 O
ATOM 194 H1 HOH A 65 7.043 7.499 1.702 1.00 0.00 H
ATOM 195 H2 HOH A 65 6.523 7.479 0.280 1.00 0.00 H
ATOM 196 O HOH A 66 19.811 2.481 1.631 1.00 0.00 O
ATOM 197 H1 HOH A 66 19.064 2.239 2.179 1.00 0.00 H
ATOM 198 H2 HOH A 66 20.097 1.656 1.237 1.00 0.00 H
ATOM 199 O HOH A 67 9.672 24.652 21.159 1.00 0.00 O
ATOM 200 H1 HOH A 67 8.866 25.122 20.946 1.00 0.00 H
ATOM 201 H2 HOH A 67 10.157 24.621 20.334 1.00 0.00 H
ATOM 202 O HOH A 68 14.038 14.444 24.786 1.00 0.00 O
ATOM 203 H1 HOH A 68 14.075 13.959 23.962 1.00 0.00 H
ATOM 204 H2 HOH A 68 14.170 15.358 24.533 1.00 0.00 H
ATOM 205 O HOH A 69 22.308 1.062 8.094 1.00 0.00 O
ATOM 206 H1 HOH A 69 22.189 0.112 8.110 1.00 0.00 H
ATOM 207 H2 HOH A 69 22.533 1.260 7.185 1.00 0.00 H
ATOM 208 O HOH A 70 0.205 0.694 1.910 1.00 0.00 O
ATOM 209 H1 HOH A 70 0.123 0.751 0.958 1.00 0.00 H
ATOM 210 H2 HOH A 70 0.517 -0.197 2.070 1.00 0.00 H
ATOM 211 O HOH A 71 22.703 21.035 15.497 1.00 0.00 O
ATOM 212 H1 HOH A 71 23.271 21.032 14.726 1.00 0.00 H
ATOM 213 H2 HOH A 71 23.233 21.440 16.183 1.00 0.00 H
ATOM 214 O HOH A 72 17.164 2.902 10.771 1.00 0.00 O
ATOM 215 H1 HOH A 72 16.922 3.212 9.898 1.00 0.00 H
ATOM 216 H2 HOH A 72 17.511 3.677 11.213 1.00 0.00 H
ATOM 217 O HOH A 73 15.561 4.017 1.854 1.00 0.00 O
ATOM 218 H1 HOH A 73 15.754 4.754 2.434 1.00 0.00 H
ATOM 219 H2 HOH A 73 14.720 3.681 2.164 1.00 0.00 H
ATOM 220 O HOH A 74 22.579 13.957 21.590 1.00 0.00 O
ATOM 221 H1 HOH A 74 23.050 14.608 21.071 1.00 0.00 H
ATOM 222 H2 HOH A 74 23.169 13.758 22.318 1.00 0.00 H
ATOM 223 O HOH A 75 0.015 21.867 19.481 1.00 0.00 O
ATOM 224 H1 HOH A 75 0.494 21.340 18.842 1.00 0.00 H
ATOM 225 H2 HOH A 75 -0.311 21.234 20.120 1.00 0.00 H
ATOM 226 O HOH A 76 8.168 1.983 23.304 1.00 0.00 O
ATOM 227 H1 HOH A 76 8.294 2.346 24.181 1.00 0.00 H
ATOM 228 H2 HOH A 76 7.225 2.051 23.150 1.00 0.00 H
ATOM 229 O HOH A 77 17.664 24.718 5.603 1.00 0.00 O
ATOM 230 H1 HOH A 77 18.446 24.248 5.314 1.00 0.00 H
ATOM 231 H2 HOH A 77 17.328 25.135 4.809 1.00 0.00 H
ATOM 232 O HOH A 78 16.950 19.428 8.561 1.00 0.00 O
ATOM 233 H1 HOH A 78 16.795 19.141 7.661 1.00 0.00 H
ATOM 234 H2 HOH A 78 17.305 20.313 8.472 1.00 0.00 H
ATOM 235 O HOH A 79 4.268 21.410 9.461 1.00 0.00 O
ATOM 236 H1 HOH A 79 3.481 21.102 9.011 1.00 0.00 H
ATOM 237 H2 HOH A 79 4.685 20.613 9.790 1.00 0.00 H
ATOM 238 O HOH A 80 4.652 13.788 4.872 1.00 0.00 O
ATOM 239 H1 HOH A 80 4.678 14.671 5.240 1.00 0.00 H
ATOM 240 H2 HOH A 80 3.828 13.419 5.189 1.00 0.00 H
ATOM 241 O HOH A 81 16.609 12.067 0.564 1.00 0.00 O
ATOM 242 H1 HOH A 81 17.515 12.363 0.471 1.00 0.00 H
ATOM 243 H2 HOH A 81 16.214 12.691 1.173 1.00 0.00 H
ATOM 244 O HOH A 82 18.625 2.540 23.906 1.00 0.00 O
ATOM 245 H1 HOH A 82 18.011 3.031 23.361 1.00 0.00 H
ATOM 246 H2 HOH A 82 18.248 2.575 24.785 1.00 0.00 H
ATOM 247 O HOH A 83 0.952 3.663 21.020 1.00 0.00 O
ATOM 248 H1 HOH A 83 1.169 3.216 20.202 1.00 0.00 H
ATOM 249 H2 HOH A 83 0.343 4.355 20.761 1.00 0.00 H
ATOM 250 Cl CL A 84 20.970 16.672 21.063 1.00 0.00 Cl
ATOM 251 Du1 CL A 84 21.574 17.062 20.685 1.00 0.00 H
ATOM 252 Du2 CL A 84 21.702 15.551 21.052 1.00 0.00 H
ATOM 253 Na NA A 85 16.715 20.497 19.084 1.00 0.00 Na
ATOM 254 Du1 NA A 85 16.054 20.585 19.716 1.00 0.00 H
ATOM 255 Du2 NA A 85 17.116 21.241 18.561 1.00 0.00 H
ATOM 256 O HOH A 86 8.361 20.663 5.393 1.00 0.00 O
ATOM 257 H1 HOH A 86 8.156 21.262 6.111 1.00 0.00 H
ATOM 258 H2 HOH A 86 8.817 21.206 4.750 1.00 0.00 H
ATOM 259 O HOH A 87 20.114 3.041 13.117 1.00 0.00 O
ATOM 260 H1 HOH A 87 20.317 2.474 13.861 1.00 0.00 H
ATOM 261 H2 HOH A 87 20.777 3.731 13.154 1.00 0.00 H
ATOM 262 O HOH A 88 22.126 15.378 18.160 1.00 0.00 O
ATOM 263 H1 HOH A 88 23.037 15.170 18.365 1.00 0.00 H
ATOM 264 H2 HOH A 88 21.969 14.959 17.314 1.00 0.00 H
ATOM 265 Cl CL A 89 21.503 3.988 3.108 1.00 0.00 Cl
ATOM 266 Du1 CL A 89 21.498 3.477 3.917 1.00 0.00 H
ATOM 267 Du2 CL A 89 21.102 3.411 2.458 1.00 0.00 H
ATOM 268 O HOH A 90 12.435 23.340 9.847 1.00 0.00 O
ATOM 269 H1 HOH A 90 12.068 22.861 10.590 1.00 0.00 H
ATOM 270 H2 HOH A 90 11.673 23.706 9.398 1.00 0.00 H
ATOM 271 O HOH A 91 0.532 18.614 8.430 1.00 0.00 O
ATOM 272 H1 HOH A 91 1.236 19.197 8.147 1.00 0.00 H
ATOM 273 H2 HOH A 91 0.764 18.374 9.327 1.00 0.00 H
ATOM 274 O HOH A 92 7.302 4.595 19.249 1.00 0.00 O
ATOM 275 H1 HOH A 92 7.323 5.448 18.814 1.00 0.00 H
ATOM 276 H2 HOH A 92 6.469 4.586 19.720 1.00 0.00 H
ATOM 277 Cl CL A 93 12.088 3.170 22.605 1.00 0.00 Cl
ATOM 278 Du1 CL A 93 12.361 2.582 23.325 1.00 0.00 H
ATOM 279 Du2 CL A 93 12.435 2.949 21.433 1.00 0.00 H
ATOM 280 O HOH A 94 18.249 24.068 -0.195 1.00 0.00 O
ATOM 281 H1 HOH A 94 17.918 24.311 0.669 1.00 0.00 H
ATOM 282 H2 HOH A 94 18.934 24.711 -0.379 1.00 0.00 H
ATOM 283 O HOH A 95 2.815 20.284 1.011 1.00 0.00 O
ATOM 284 H1 HOH A 95 3.354 19.750 0.428 1.00 0.00 H
ATOM 285 H2 HOH A 95 3.432 20.894 1.416 1.00 0.00 H
ATOM 286 O HOH A 96 14.961 0.949 23.921 1.00 0.00 O
ATOM 287 H1 HOH A 96 15.336 0.613 24.736 1.00 0.00 H
ATOM 288 H2 HOH A 96 14.902 1.895 24.057 1.00 0.00 H
ATOM 289 O HOH A 97 16.533 23.378 22.732 1.00 0.00 O
ATOM 290 H1 HOH A 97 16.164 24.237 22.941 1.00 0.00 H
ATOM 291 H2 HOH A 97 17.420 23.404 23.091 1.00 0.00 H
ATOM 292 O HOH A 98 14.991 14.661 21.940 1.00 0.00 O
ATOM 293 H1 HOH A 98 14.352 15.288 21.603 1.00 0.00 H
ATOM 294 H2 HOH A 98 14.547 13.814 21.888 1.00 0.00 H
ATOM 295 O HOH A 99 15.523 3.572 24.074 1.00 0.00 O
ATOM 296 H1 HOH A 99 15.548 3.549 25.031 1.00 0.00 H
ATOM 297 H2 HOH A 99 15.400 4.496 23.859 1.00 0.00 H
ATOM 298 O HOH A 100 0.109 1.699 4.313 1.00 0.00 O
ATOM 299 H1 HOH A 100 0.005 1.281 3.458 1.00 0.00 H
ATOM 300 H2 HOH A 100 0.847 2.299 4.199 1.00 0.00 H
ATOM 301 O HOH A 101 22.110 3.499 16.217 1.00 0.00 O
ATOM 302 H1 HOH A 101 22.587 3.345 17.033 1.00 0.00 H
ATOM 303 H2 HOH A 101 22.222 4.434 16.046 1.00 0.00 H
ATOM 304 O HOH A 102 20.506 5.784 4.781 1.00 0.00 O
ATOM 305 H1 HOH A 102 20.127 5.038 5.246 1.00 0.00 H
ATOM 306 H2 HOH A 102 20.906 5.402 4.000 1.00 0.00 H
ATOM 307 O HOH A 103 20.664 13.646 1.664 1.00 0.00 O
ATOM 308 H1 HOH A 103 21.251 13.802 0.924 1.00 0.00 H
ATOM 309 H2 HOH A 103 21.242 13.618 2.427 1.00 0.00 H
ATOM 310 O HOH A 104 24.838 10.889 16.592 1.00 0.00 O
ATOM 311 H1 HOH A 104 24.131 10.915 15.947 1.00 0.00 H
ATOM 312 H2 HOH A 104 25.580 10.512 16.119 1.00 0.00 H
ATOM 313 O HOH A 105 14.547 9.658 5.387 1.00 0.00 O
ATOM 314 H1 HOH A 105 14.852 9.638 4.480 1.00 0.00 H
ATOM 315 H2 HOH A 105 14.839 10.506 5.720 1.00 0.00 H
ATOM 316 O HOH A 106 6.551 20.788 18.409 1.00 0.00 O
ATOM 317 H1 HOH A 106 7.505 20.807 18.490 1.00 0.00 H
ATOM 318 H2 HOH A 106 6.333 19.857 18.364 1.00 0.00 H
ATOM 319 O HOH A 107 18.273 3.626 16.809 1.00 0.00 O
ATOM 320 H1 HOH A 107 19.061 3.096 16.687 1.00 0.00 H
ATOM 321 H2 HOH A 107 17.846 3.247 17.577 1.00 0.00 H
ATOM 322 O HOH A 108 3.190 24.092 16.285 1.00 0.00 O
ATOM 323 H1 HOH A 108 4.102 23.908 16.511 1.00 0.00 H
ATOM 324 H2 HOH A 108 2.878 24.661 16.989 1.00 0.00 H
ATOM 325 O HOH A 109 1.148 2.489 23.814 1.00 0.00 O
ATOM 326 H1 HOH A 109 0.216 2.532 24.027 1.00 0.00 H
ATOM 327 H2 HOH A 109 1.178 2.536 22.858 1.00 0.00 H
ATOM 328 O HOH A 110 19.284 22.909 4.455 1.00 0.00 O
ATOM 329 H1 HOH A 110 20.194 22.757 4.200 1.00 0.00 H
ATOM 330 H2 HOH A 110 18.993 22.071 4.815 1.00 0.00 H
ATOM 331 O HOH A 111 21.554 7.132 9.630 1.00 0.00 O
ATOM 332 H1 HOH A 111 22.390 6.857 9.254 1.00 0.00 H
ATOM 333 H2 HOH A 111 21.702 8.036 9.908 1.00 0.00 H
ATOM 334 O HOH A 112 21.337 7.895 14.139 1.00 0.00 O
ATOM 335 H1 HOH A 112 20.786 7.162 14.414 1.00 0.00 H
ATOM 336 H2 HOH A 112 20.953 8.658 14.570 1.00 0.00 H
ATOM 337 O HOH A 113 1.000 13.228 17.626 1.00 0.00 O
ATOM 338 H1 HOH A 113 1.862 12.829 17.738 1.00 0.00 H
ATOM 339 H2 HOH A 113 0.507 12.593 17.106 1.00 0.00 H
ATOM 340 O HOH A 114 20.663 4.862 22.189 1.00 0.00 O
ATOM 341 H1 HOH A 114 20.783 5.796 22.014 1.00 0.00 H
ATOM 342 H2 HOH A 114 20.541 4.810 23.137 1.00 0.00 H
ATOM 343 O HOH A 115 24.396 21.318 13.641 1.00 0.00 O
ATOM 344 H1 HOH A 115 23.847 22.040 13.334 1.00 0.00 H
ATOM 345 H2 HOH A 115 25.226 21.731 13.878 1.00 0.00 H
ATOM 346 O HOH A 116 1.615 8.142 7.378 1.00 0.00 O
ATOM 347 H1 HOH A 116 0.725 8.061 7.723 1.00 0.00 H
ATOM 348 H2 HOH A 116 1.524 7.977 6.440 1.00 0.00 H
ATOM 349 O HOH A 117 21.286 2.227 23.136 1.00 0.00 O
ATOM 350 H1 HOH A 117 20.436 2.219 23.574 1.00 0.00 H
ATOM 351 H2 HOH A 117 21.191 2.875 22.438 1.00 0.00 H
ATOM 352 O HOH A 118 2.255 17.625 19.172 1.00 0.00 O
ATOM 353 H1 HOH A 118 2.663 16.761 19.100 1.00 0.00 H
ATOM 354 H2 HOH A 118 2.818 18.105 19.780 1.00 0.00 H
ATOM 355 O HOH A 119 2.305 3.028 4.283 1.00 0.00 O
ATOM 356 H1 HOH A 119 2.502 3.846 3.825 1.00 0.00 H
ATOM 357 H2 HOH A 119 3.125 2.793 4.717 1.00 0.00 H
ATOM 358 O HOH A 120 7.177 23.302 21.393 1.00 0.00 O
ATOM 359 H1 HOH A 120 8.104 23.350 21.156 1.00 0.00 H
ATOM 360 H2 HOH A 120 6.747 23.924 20.806 1.00 0.00 H
ATOM 361 O HOH A 121 1.201 24.618 20.794 1.00 0.00 O
ATOM 362 H1 HOH A 121 0.435 24.859 21.315 1.00 0.00 H
ATOM 363 H2 HOH A 121 1.035 23.714 20.527 1.00 0.00 H
ATOM 364 O HOH A 122 16.863 12.464 21.623 1.00 0.00 O
ATOM 365 H1 HOH A 122 17.748 12.638 21.946 1.00 0.00 H
ATOM 366 H2 HOH A 122 16.581 13.294 21.239 1.00 0.00 H
ATOM 367 O HOH A 123 15.775 2.750 20.466 1.00 0.00 O
ATOM 368 H1 HOH A 123 15.258 2.677 19.664 1.00 0.00 H
ATOM 369 H2 HOH A 123 15.126 2.781 21.168 1.00 0.00 H
ATOM 370 O HOH A 124 0.902 22.717 2.882 1.00 0.00 O
ATOM 371 H1 HOH A 124 1.620 23.343 2.977 1.00 0.00 H
ATOM 372 H2 HOH A 124 1.277 21.998 2.374 1.00 0.00 H
ATOM 373 O HOH A 125 18.851 0.084 8.271 1.00 0.00 O
ATOM 374 H1 HOH A 125 18.239 0.151 7.538 1.00 0.00 H
ATOM 375 H2 HOH A 125 19.390 0.872 8.206 1.00 0.00 H
ATOM 376 O HOH A 126 14.611 14.913 2.550 1.00 0.00 O
ATOM 377 H1 HOH A 126 14.104 14.573 1.813 1.00 0.00 H
ATOM 378 H2 HOH A 126 15.257 15.495 2.149 1.00 0.00 H
ATOM 379 O HOH A 127 7.846 13.807 1.855 1.00 0.00 O
ATOM 380 H1 HOH A 127 8.677 13.368 2.036 1.00 0.00 H
ATOM 381 H2 HOH A 127 7.966 14.696 2.190 1.00 0.00 H
ATOM 382 O HOH A 128 0.435 5.672 17.177 1.00 0.00 O
ATOM 383 H1 HOH A 128 0.497 5.574 18.127 1.00 0.00 H
ATOM 384 H2 HOH A 128 1.298 5.992 16.912 1.00 0.00 H
ATOM 385 O HOH A 129 23.646 0.813 22.201 1.00 0.00 O
ATOM 386 H1 HOH A 129 23.985 0.625 23.077 1.00 0.00 H
ATOM 387 H2 HOH A 129 22.790 1.212 22.356 1.00 0.00 H
ATOM 388 O HOH A 130 17.809 4.206 13.771 1.00 0.00 O
ATOM 389 H1 HOH A 130 18.747 4.018 13.772 1.00 0.00 H
ATOM 390 H2 HOH A 130 17.432 3.544 13.191 1.00 0.00 H
ATOM 391 O HOH A 131 18.516 13.886 23.365 1.00 0.00 O
ATOM 392 H1 HOH A 131 19.015 14.689 23.214 1.00 0.00 H
ATOM 393 H2 HOH A 131 17.653 14.190 23.648 1.00 0.00 H
ATOM 394 O HOH A 132 1.574 21.826 22.527 1.00 0.00 O
ATOM 395 H1 HOH A 132 0.708 21.503 22.278 1.00 0.00 H
ATOM 396 H2 HOH A 132 2.156 21.079 22.392 1.00 0.00 H
ATOM 397 O HOH A 133 1.223 3.499 7.466 1.00 0.00 O
ATOM 398 H1 HOH A 133 0.915 3.086 6.659 1.00 0.00 H
ATOM 399 H2 HOH A 133 1.448 4.393 7.207 1.00 0.00 H
ATOM 400 O HOH A 134 5.470 1.359 1.635 1.00 0.00 O
ATOM 401 H1 HOH A 134 4.530 1.437 1.471 1.00 0.00 H
ATOM 402 H2 HOH A 134 5.610 1.832 2.455 1.00 0.00 H
ATOM 403 O HOH A 135 5.430 17.353 12.920 1.00 0.00 O
ATOM 404 H1 HOH A 135 4.482 17.428 12.811 1.00 0.00 H
ATOM 405 H2 HOH A 135 5.559 17.291 13.866 1.00 0.00 H
ATOM 406 O HOH A 136 18.527 24.277 15.633 1.00 0.00 O
ATOM 407 H1 HOH A 136 17.757 24.799 15.860 1.00 0.00 H
ATOM 408 H2 HOH A 136 19.270 24.814 15.907 1.00 0.00 H
ATOM 409 O HOH A 137 8.284 24.511 5.090 1.00 0.00 O
ATOM 410 H1 HOH A 137 8.738 23.761 4.707 1.00 0.00 H
ATOM 411 H2 HOH A 137 8.029 25.047 4.339 1.00 0.00 H
ATOM 412 O HOH A 138 3.687 23.202 22.123 1.00 0.00 O
ATOM 413 H1 HOH A 138 2.772 23.015 22.335 1.00 0.00 H
ATOM 414 H2 HOH A 138 3.817 22.814 21.257 1.00 0.00 H
ATOM 415 O HOH A 139 24.501 24.446 15.594 1.00 0.00 O
ATOM 416 H1 HOH A 139 24.055 24.430 16.441 1.00 0.00 H
ATOM 417 H2 HOH A 139 24.838 23.557 15.484 1.00 0.00 H
ATOM 418 O HOH A 140 23.072 5.622 24.828 1.00 0.00 O
ATOM 419 H1 HOH A 140 22.142 5.460 24.669 1.00 0.00 H
ATOM 420 H2 HOH A 140 23.120 6.555 25.038 1.00 0.00 H
ATOM 421 O HOH A 141 4.303 7.990 3.378 1.00 0.00 O
ATOM 422 H1 HOH A 141 4.725 7.213 3.010 1.00 0.00 H
ATOM 423 H2 HOH A 141 4.088 8.529 2.617 1.00 0.00 H
ATOM 424 O HOH A 142 18.857 16.383 18.763 1.00 0.00 O
ATOM 425 H1 HOH A 142 19.420 16.228 19.522 1.00 0.00 H
ATOM 426 H2 HOH A 142 19.453 16.702 18.085 1.00 0.00 H
ATOM 427 O HOH A 143 5.400 23.093 12.148 1.00 0.00 O
ATOM 428 H1 HOH A 143 4.723 22.894 11.502 1.00 0.00 H
ATOM 429 H2 HOH A 143 6.213 22.787 11.745 1.00 0.00 H
ATOM 430 O HOH A 144 8.567 4.352 13.842 1.00 0.00 O
ATOM 431 H1 HOH A 144 8.870 5.257 13.911 1.00 0.00 H
ATOM 432 H2 HOH A 144 7.979 4.238 14.588 1.00 0.00 H
ATOM 433 O HOH A 145 18.929 21.883 22.274 1.00 0.00 O
ATOM 434 H1 HOH A 145 18.298 22.526 21.951 1.00 0.00 H
ATOM 435 H2 HOH A 145 18.720 21.080 21.796 1.00 0.00 H
ATOM 436 O HOH A 146 5.504 22.772 16.824 1.00 0.00 O
ATOM 437 H1 HOH A 146 6.190 23.427 16.953 1.00 0.00 H
ATOM 438 H2 HOH A 146 5.790 22.020 17.343 1.00 0.00 H
ATOM 439 O HOH A 147 1.970 23.809 24.978 1.00 0.00 O
ATOM 440 H1 HOH A 147 2.655 24.460 24.833 1.00 0.00 H
ATOM 441 H2 HOH A 147 2.264 23.038 24.493 1.00 0.00 H
ATOM 442 O HOH A 148 18.418 6.840 22.927 1.00 0.00 O
ATOM 443 H1 HOH A 148 17.684 7.045 23.506 1.00 0.00 H
ATOM 444 H2 HOH A 148 18.041 6.275 22.252 1.00 0.00 H
ATOM 445 O HOH A 149 23.036 17.362 23.673 1.00 0.00 O
ATOM 446 H1 HOH A 149 22.848 17.561 22.756 1.00 0.00 H
ATOM 447 H2 HOH A 149 23.979 17.200 23.694 1.00 0.00 H
ATOM 448 O HOH A 150 20.929 10.924 0.687 1.00 0.00 O
ATOM 449 H1 HOH A 150 21.704 11.484 0.732 1.00 0.00 H
ATOM 450 H2 HOH A 150 20.208 11.526 0.500 1.00 0.00 H
ATOM 451 O HOH A 151 20.475 1.288 16.782 1.00 0.00 O
ATOM 452 H1 HOH A 151 21.285 1.777 16.638 1.00 0.00 H
ATOM 453 H2 HOH A 151 20.284 1.409 17.712 1.00 0.00 H
ATOM 454 O HOH A 152 21.064 7.530 24.245 1.00 0.00 O
ATOM 455 H1 HOH A 152 20.182 7.164 24.176 1.00 0.00 H
ATOM 456 H2 HOH A 152 20.930 8.478 24.259 1.00 0.00 H
ATOM 457 O HOH A 153 5.325 18.261 18.824 1.00 0.00 O
ATOM 458 H1 HOH A 153 6.143 17.901 18.481 1.00 0.00 H
ATOM 459 H2 HOH A 153 4.694 18.142 18.114 1.00 0.00 H
ATOM 460 O HOH A 154 22.162 24.399 20.341 1.00 0.00 O
ATOM 461 H1 HOH A 154 22.787 24.679 21.010 1.00 0.00 H
ATOM 462 H2 HOH A 154 21.693 23.668 20.743 1.00 0.00 H
ATOM 463 O HOH A 155 5.370 23.815 8.496 1.00 0.00 O
ATOM 464 H1 HOH A 155 4.911 23.247 9.115 1.00 0.00 H
ATOM 465 H2 HOH A 155 4.722 24.475 8.250 1.00 0.00 H
ATOM 466 O HOH A 156 3.879 16.092 6.496 1.00 0.00 O
ATOM 467 H1 HOH A 156 4.261 16.961 6.373 1.00 0.00 H
ATOM 468 H2 HOH A 156 3.952 15.928 7.436 1.00 0.00 H
ATOM 469 O HOH A 157 24.221 20.601 10.985 1.00 0.00 O
ATOM 470 H1 HOH A 157 24.329 20.169 11.833 1.00 0.00 H
ATOM 471 H2 HOH A 157 23.649 21.346 11.167 1.00 0.00 H
ATOM 472 O HOH A 158 5.868 21.142 4.665 1.00 0.00 O
ATOM 473 H1 HOH A 158 5.734 22.077 4.506 1.00 0.00 H
ATOM 474 H2 HOH A 158 6.753 21.085 5.025 1.00 0.00 H
ATOM 475 O HOH A 159 20.237 22.113 14.383 1.00 0.00 O
ATOM 476 H1 HOH A 159 21.084 21.821 14.720 1.00 0.00 H
ATOM 477 H2 HOH A 159 19.745 22.373 15.162 1.00 0.00 H
ATOM 478 O HOH A 160 0.966 20.875 5.374 1.00 0.00 O
ATOM 479 H1 HOH A 160 0.240 21.294 5.836 1.00 0.00 H
ATOM 480 H2 HOH A 160 1.251 21.527 4.733 1.00 0.00 H
ATOM 481 O HOH A 161 17.868 22.248 9.018 1.00 0.00 O
ATOM 482 H1 HOH A 161 16.961 22.377 8.739 1.00 0.00 H
ATOM 483 H2 HOH A 161 18.252 23.125 8.997 1.00 0.00 H
ATOM 484 O HOH A 162 3.194 1.098 8.848 1.00 0.00 O
ATOM 485 H1 HOH A 162 2.451 1.698 8.910 1.00 0.00 H
ATOM 486 H2 HOH A 162 3.354 0.819 9.749 1.00 0.00 H
ATOM 487 O HOH A 163 17.918 18.454 16.979 1.00 0.00 O
ATOM 488 H1 HOH A 163 18.683 19.027 16.945 1.00 0.00 H
ATOM 489 H2 HOH A 163 18.083 17.877 17.725 1.00 0.00 H
ATOM 490 O HOH A 164 9.047 8.341 9.231 1.00 0.00 O
ATOM 491 H1 HOH A 164 8.901 9.273 9.069 1.00 0.00 H
ATOM 492 H2 HOH A 164 8.245 7.916 8.925 1.00 0.00 H
ATOM 493 O HOH A 165 3.598 25.313 11.362 1.00 0.00 O
ATOM 494 H1 HOH A 165 4.410 25.083 11.815 1.00 0.00 H
ATOM 495 H2 HOH A 165 2.999 24.594 11.564 1.00 0.00 H
ATOM 496 O HOH A 166 7.763 0.296 9.028 1.00 0.00 O
ATOM 497 H1 HOH A 166 6.852 0.195 9.303 1.00 0.00 H
ATOM 498 H2 HOH A 166 7.752 1.048 8.436 1.00 0.00 H
ATOM 499 O HOH A 167 11.009 23.823 15.821 1.00 0.00 O
ATOM 500 H1 HOH A 167 10.058 23.878 15.914 1.00 0.00 H
ATOM 501 H2 HOH A 167 11.225 24.489 15.168 1.00 0.00 H
ATOM 502 O HOH A 168 5.924 2.209 8.216 1.00 0.00 O
ATOM 503 H1 HOH A 168 6.017 3.102 8.549 1.00 0.00 H
ATOM 504 H2 HOH A 168 5.035 1.954 8.459 1.00 0.00 H
ATOM 505 O HOH A 169 2.399 2.774 11.030 1.00 0.00 O
ATOM 506 H1 HOH A 169 3.283 3.034 10.773 1.00 0.00 H
ATOM 507 H2 HOH A 169 2.527 2.000 11.578 1.00 0.00 H
ATOM 508 O HOH A 170 7.568 4.998 4.855 1.00 0.00 O
ATOM 509 H1 HOH A 170 8.299 5.601 4.723 1.00 0.00 H
ATOM 510 H2 HOH A 170 7.847 4.436 5.578 1.00 0.00 H
ATOM 511 Cl CL A 171 5.136 21.574 1.977 1.00 0.00 Cl
ATOM 512 Du1 CL A 171 5.649 22.553 1.684 1.00 0.00 H
ATOM 513 Du2 CL A 171 5.336 21.667 2.892 1.00 0.00 H
ATOM 514 O HOH A 172 4.539 16.850 16.257 1.00 0.00 O
ATOM 515 H1 HOH A 172 4.839 16.029 16.648 1.00 0.00 H
ATOM 516 H2 HOH A 172 3.771 16.604 15.742 1.00 0.00 H
ATOM 517 O HOH A 173 24.663 0.593 10.928 1.00 0.00 O
ATOM 518 H1 HOH A 173 25.118 0.148 10.213 1.00 0.00 H
ATOM 519 H2 HOH A 173 23.824 0.857 10.550 1.00 0.00 H
ATOM 520 O HOH A 174 21.872 17.271 4.246 1.00 0.00 O
ATOM 521 H1 HOH A 174 21.026 16.936 3.949 1.00 0.00 H
ATOM 522 H2 HOH A 174 21.822 17.233 5.202 1.00 0.00 H
ATOM 523 O HOH A 175 22.757 22.459 0.104 1.00 0.00 O
ATOM 524 H1 HOH A 175 23.322 21.691 0.013 1.00 0.00 H
ATOM 525 H2 HOH A 175 22.532 22.481 1.034 1.00 0.00 H
ATOM 526 O HOH A 176 5.280 18.280 5.759 1.00 0.00 O
ATOM 527 H1 HOH A 176 6.210 18.085 5.646 1.00 0.00 H
ATOM 528 H2 HOH A 176 5.186 19.186 5.467 1.00 0.00 H
ATOM 529 O HOH A 177 3.476 6.955 12.156 1.00 0.00 O
ATOM 530 H1 HOH A 177 3.272 6.356 12.874 1.00 0.00 H
ATOM 531 H2 HOH A 177 4.283 6.609 11.776 1.00 0.00 H
ATOM 532 O HOH A 178 24.759 5.382 5.931 1.00 0.00 O
ATOM 533 H1 HOH A 178 24.029 5.588 5.347 1.00 0.00 H
ATOM 534 H2 HOH A 178 25.469 5.955 5.640 1.00 0.00 H
ATOM 535 O HOH A 179 9.128 22.813 1.063 1.00 0.00 O
ATOM 536 H1 HOH A 179 8.203 22.825 1.310 1.00 0.00 H
ATOM 537 H2 HOH A 179 9.204 23.480 0.381 1.00 0.00 H
ATOM 538 O HOH A 180 17.925 11.126 12.626 1.00 0.00 O
ATOM 539 H1 HOH A 180 18.211 11.480 13.468 1.00 0.00 H
ATOM 540 H2 HOH A 180 18.736 10.973 12.142 1.00 0.00 H
ATOM 541 Cl CL A 181 15.559 5.887 13.983 1.00 0.00 Cl
ATOM 542 Du1 CL A 181 15.635 6.814 13.757 1.00 0.00 H
ATOM 543 Du2 CL A 181 16.396 5.506 13.719 1.00 0.00 H
ATOM 544 O HOH A 182 18.267 20.636 5.697 1.00 0.00 O
ATOM 545 H1 HOH A 182 18.981 20.410 6.293 1.00 0.00 H
ATOM 546 H2 HOH A 182 17.832 19.803 5.516 1.00 0.00 H
ATOM 547 O HOH A 183 18.403 18.847 10.706 1.00 0.00 O
ATOM 548 H1 HOH A 183 18.484 17.912 10.893 1.00 0.00 H
ATOM 549 H2 HOH A 183 17.624 18.915 10.155 1.00 0.00 H
ATOM 550 O HOH A 184 16.044 0.308 15.871 1.00 0.00 O
ATOM 551 H1 HOH A 184 15.157 0.023 15.649 1.00 0.00 H
ATOM 552 H2 HOH A 184 16.000 1.264 15.853 1.00 0.00 H
ATOM 553 O HOH A 185 7.756 16.259 2.621 1.00 0.00 O
ATOM 554 H1 HOH A 185 8.217 17.018 2.266 1.00 0.00 H
ATOM 555 H2 HOH A 185 6.914 16.255 2.165 1.00 0.00 H
ATOM 556 O HOH A 186 21.550 22.502 10.835 1.00 0.00 O
ATOM 557 H1 HOH A 186 20.861 22.906 11.363 1.00 0.00 H
ATOM 558 H2 HOH A 186 21.180 21.665 10.556 1.00 0.00 H
ATOM 559 O HOH A 187 15.205 21.651 0.104 1.00 0.00 O
ATOM 560 H1 HOH A 187 14.895 22.186 0.835 1.00 0.00 H
ATOM 561 H2 HOH A 187 14.415 21.451 -0.399 1.00 0.00 H
ATOM 562 O HOH A 188 22.603 14.326 15.952 1.00 0.00 O
ATOM 563 H1 HOH A 188 22.283 13.940 15.136 1.00 0.00 H
ATOM 564 H2 HOH A 188 23.455 14.696 15.723 1.00 0.00 H
ATOM 565 O HOH A 189 1.846 23.283 12.502 1.00 0.00 O
ATOM 566 H1 HOH A 189 0.981 23.159 12.110 1.00 0.00 H
ATOM 567 H2 HOH A 189 2.283 22.439 12.389 1.00 0.00 H
ATOM 568 O HOH A 190 17.645 23.962 2.645 1.00 0.00 O
ATOM 569 H1 HOH A 190 16.876 23.451 2.899 1.00 0.00 H
ATOM 570 H2 HOH A 190 18.380 23.512 3.062 1.00 0.00 H
ATOM 571 O HOH A 191 3.797 5.334 6.157 1.00 0.00 O
ATOM 572 H1 HOH A 191 3.336 5.740 5.422 1.00 0.00 H
ATOM 573 H2 HOH A 191 4.137 4.513 5.802 1.00 0.00 H
ATOM 574 O HOH A 192 23.742 14.222 9.938 1.00 0.00 O
ATOM 575 H1 HOH A 192 23.959 13.647 10.673 1.00 0.00 H
ATOM 576 H2 HOH A 192 24.301 13.918 9.223 1.00 0.00 H
ATOM 577 O HOH A 193 16.632 14.558 10.079 1.00 0.00 O
ATOM 578 H1 HOH A 193 17.331 14.854 10.661 1.00 0.00 H
ATOM 579 H2 HOH A 193 16.045 15.310 10.006 1.00 0.00 H
ATOM 580 O HOH A 194 20.325 4.027 19.645 1.00 0.00 O
ATOM 581 H1 HOH A 194 20.352 3.073 19.724 1.00 0.00 H
ATOM 582 H2 HOH A 194 20.446 4.345 20.540 1.00 0.00 H
ATOM 583 O HOH A 195 0.170 24.805 6.480 1.00 0.00 O
ATOM 584 H1 HOH A 195 -0.095 23.935 6.182 1.00 0.00 H
ATOM 585 H2 HOH A 195 0.179 25.338 5.685 1.00 0.00 H
ATOM 586 O HOH A 196 20.008 20.665 9.901 1.00 0.00 O
ATOM 587 H1 HOH A 196 19.548 20.002 10.415 1.00 0.00 H
ATOM 588 H2 HOH A 196 19.321 21.089 9.387 1.00 0.00 H
ATOM 589 O HOH A 197 6.406 15.929 9.856 1.00 0.00 O
ATOM 590 H1 HOH A 197 6.396 14.990 10.041 1.00 0.00 H
ATOM 591 H2 HOH A 197 6.839 16.001 9.005 1.00 0.00 H
ATOM 592 O HOH A 198 0.611 1.859 15.728 1.00 0.00 O
ATOM 593 H1 HOH A 198 0.954 1.992 14.845 1.00 0.00 H
ATOM 594 H2 HOH A 198 0.211 0.990 15.702 1.00 0.00 H
ATOM 595 O HOH A 199 2.167 14.316 11.799 1.00 0.00 O
ATOM 596 H1 HOH A 199 2.331 13.492 12.257 1.00 0.00 H
ATOM 597 H2 HOH A 199 1.271 14.551 12.041 1.00 0.00 H
ATOM 598 Na NA A 200 21.711 23.423 8.338 1.00 0.00 Na
ATOM 599 Du1 NA A 200 20.805 23.666 8.150 1.00 0.00 H
ATOM 600 Du2 NA A 200 21.698 23.134 9.251 1.00 0.00 H
ATOM 601 O HOH A 201 20.642 4.674 11.002 1.00 0.00 O
ATOM 602 H1 HOH A 201 21.171 4.763 11.795 1.00 0.00 H
ATOM 603 H2 HOH A 201 20.270 5.545 10.863 1.00 0.00 H
ATOM 604 O HOH A 202 19.636 20.489 17.918 1.00 0.00 O
ATOM 605 H1 HOH A 202 19.337 21.398 17.942 1.00 0.00 H
ATOM 606 H2 HOH A 202 20.514 20.515 18.296 1.00 0.00 H
ATOM 607 O HOH A 203 8.574 22.089 14.590 1.00 0.00 O
ATOM 608 H1 HOH A 203 9.221 21.765 15.217 1.00 0.00 H
ATOM 609 H2 HOH A 203 8.853 21.726 13.749 1.00 0.00 H
ATOM 610 O HOH A 204 17.372 6.323 19.057 1.00 0.00 O
ATOM 611 H1 HOH A 204 17.841 7.150 18.943 1.00 0.00 H
ATOM 612 H2 HOH A 204 17.750 5.740 18.399 1.00 0.00 H
ATOM 613 O HOH A 205 19.393 17.125 2.893 1.00 0.00 O
ATOM 614 H1 HOH A 205 18.768 17.808 3.136 1.00 0.00 H
ATOM 615 H2 HOH A 205 19.398 16.528 3.641 1.00 0.00 H
ATOM 616 O HOH A 206 3.530 4.206 19.524 1.00 0.00 O
ATOM 617 H1 HOH A 206 2.957 4.255 18.759 1.00 0.00 H
ATOM 618 H2 HOH A 206 3.267 4.946 20.070 1.00 0.00 H
ATOM 619 O HOH A 207 3.004 12.713 0.816 1.00 0.00 O
ATOM 620 H1 HOH A 207 3.568 11.952 0.682 1.00 0.00 H
ATOM 621 H2 HOH A 207 3.492 13.270 1.424 1.00 0.00 H
ATOM 622 Na NA A 208 11.430 6.948 8.996 1.00 0.00 Na
ATOM 623 Du1 NA A 208 11.692 5.773 8.945 1.00 0.00 H
ATOM 624 Du2 NA A 208 10.735 7.213 9.210 1.00 0.00 H
ATOM 625 O HOH A 209 1.916 5.816 23.246 1.00 0.00 O
ATOM 626 H1 HOH A 209 1.854 5.517 24.153 1.00 0.00 H
ATOM 627 H2 HOH A 209 1.950 5.011 22.729 1.00 0.00 H
ATOM 628 O HOH A 210 16.987 0.211 10.803 1.00 0.00 O
ATOM 629 H1 HOH A 210 16.763 1.141 10.784 1.00 0.00 H
ATOM 630 H2 HOH A 210 17.623 0.103 10.096 1.00 0.00 H
ATOM 631 O HOH A 211 8.900 14.995 11.723 1.00 0.00 O
ATOM 632 H1 HOH A 211 8.856 14.679 10.820 1.00 0.00 H
ATOM 633 H2 HOH A 211 9.494 14.386 12.162 1.00 0.00 H
ATOM 634 O HOH A 212 2.103 10.605 22.727 1.00 0.00 O
ATOM 635 H1 HOH A 212 2.265 11.070 21.906 1.00 0.00 H
ATOM 636 H2 HOH A 212 2.363 9.701 22.546 1.00 0.00 H
ATOM 637 O HOH A 213 2.824 24.601 3.905 1.00 0.00 O
ATOM 638 H1 HOH A 213 2.617 25.497 4.171 1.00 0.00 H
ATOM 639 H2 HOH A 213 3.721 24.462 4.207 1.00 0.00 H
ATOM 640 O HOH A 214 9.810 5.256 11.305 1.00 0.00 O
ATOM 641 H1 HOH A 214 9.419 4.647 11.931 1.00 0.00 H
ATOM 642 H2 HOH A 214 9.756 6.110 11.733 1.00 0.00 H
ATOM 643 O HOH A 215 22.193 4.675 13.174 1.00 0.00 O
ATOM 644 H1 HOH A 215 22.952 4.128 13.377 1.00 0.00 H
ATOM 645 H2 HOH A 215 22.176 5.330 13.871 1.00 0.00 H
ATOM 646 O HOH A 216 19.641 24.226 11.909 1.00 0.00 O
ATOM 647 H1 HOH A 216 18.724 24.484 11.818 1.00 0.00 H
ATOM 648 H2 HOH A 216 20.053 24.959 12.366 1.00 0.00 H
ATOM 649 O HOH A 217 12.642 21.389 7.943 1.00 0.00 O
ATOM 650 H1 HOH A 217 12.852 20.711 8.586 1.00 0.00 H
ATOM 651 H2 HOH A 217 12.859 22.211 8.382 1.00 0.00 H
ATOM 652 O HOH A 218 23.738 22.509 6.297 1.00 0.00 O
ATOM 653 H1 HOH A 218 23.093 21.983 5.825 1.00 0.00 H
ATOM 654 H2 HOH A 218 23.550 22.346 7.221 1.00 0.00 H
ATOM 655 O HOH A 219 1.734 8.497 13.678 1.00 0.00 O
ATOM 656 H1 HOH A 219 1.018 8.159 13.140 1.00 0.00 H
ATOM 657 H2 HOH A 219 2.528 8.250 13.203 1.00 0.00 H
ATOM 658 O HOH A 220 23.304 22.479 2.913 1.00 0.00 O
ATOM 659 H1 HOH A 220 24.261 22.471 2.912 1.00 0.00 H
ATOM 660 H2 HOH A 220 23.059 21.815 3.557 1.00 0.00 H
ATOM 661 O HOH A 221 7.370 3.226 0.512 1.00 0.00 O
ATOM 662 H1 HOH A 221 8.110 3.099 1.106 1.00 0.00 H
ATOM 663 H2 HOH A 221 6.744 2.545 0.758 1.00 0.00 H
ATOM 664 O HOH A 222 4.503 4.148 10.126 1.00 0.00 O
ATOM 665 H1 HOH A 222 4.259 4.982 9.723 1.00 0.00 H
ATOM 666 H2 HOH A 222 5.460 4.158 10.139 1.00 0.00 H
ATOM 667 O HOH A 223 3.289 15.814 13.995 1.00 0.00 O
ATOM 668 H1 HOH A 223 3.722 14.961 13.973 1.00 0.00 H
ATOM 669 H2 HOH A 223 3.048 15.984 13.084 1.00 0.00 H
ATOM 670 O HOH A 224 13.439 15.931 11.385 1.00 0.00 O
ATOM 671 H1 HOH A 224 13.093 15.048 11.257 1.00 0.00 H
ATOM 672 H2 HOH A 224 14.005 16.079 10.627 1.00 0.00 H
ATOM 673 O HOH A 225 1.406 7.277 4.741 1.00 0.00 O
ATOM 674 H1 HOH A 225 0.959 7.995 4.292 1.00 0.00 H
ATOM 675 H2 HOH A 225 2.176 7.098 4.201 1.00 0.00 H
ATOM 676 O HOH A 226 22.938 19.675 3.497 1.00 0.00 O
ATOM 677 H1 HOH A 226 22.949 18.809 3.904 1.00 0.00 H
ATOM 678 H2 HOH A 226 22.662 19.513 2.595 1.00 0.00 H
ATOM 679 O HOH A 227 20.495 19.648 7.264 1.00 0.00 O
ATOM 680 H1 HOH A 227 20.451 18.699 7.382 1.00 0.00 H
ATOM 681 H2 HOH A 227 21.249 19.920 7.787 1.00 0.00 H
ATOM 682 O HOH A 228 13.732 18.525 22.254 1.00 0.00 O
ATOM 683 H1 HOH A 228 13.162 18.858 21.560 1.00 0.00 H
ATOM 684 H2 HOH A 228 14.594 18.890 22.052 1.00 0.00 H
ATOM 685 O HOH A 229 23.671 10.581 8.339 1.00 0.00 O
ATOM 686 H1 HOH A 229 23.861 9.679 8.600 1.00 0.00 H
ATOM 687 H2 HOH A 229 23.035 10.496 7.629 1.00 0.00 H
ATOM 688 O HOH A 230 15.110 6.294 23.456 1.00 0.00 O
ATOM 689 H1 HOH A 230 15.788 6.725 23.976 1.00 0.00 H
ATOM 690 H2 HOH A 230 15.569 5.980 22.677 1.00 0.00 H
ATOM 691 O HOH A 231 1.432 3.046 18.342 1.00 0.00 O
ATOM 692 H1 HOH A 231 1.763 2.222 17.986 1.00 0.00 H
ATOM 693 H2 HOH A 231 0.632 3.218 17.846 1.00 0.00 H
ATOM 694 O HOH A 232 14.566 17.301 24.633 1.00 0.00 O
ATOM 695 H1 HOH A 232 14.180 17.763 23.889 1.00 0.00 H
ATOM 696 H2 HOH A 232 14.320 17.824 25.396 1.00 0.00 H
ATOM 697 O HOH A 233 24.356 7.913 8.767 1.00 0.00 O
ATOM 698 H1 HOH A 233 23.938 7.077 8.561 1.00 0.00 H
ATOM 699 H2 HOH A 233 25.041 7.690 9.397 1.00 0.00 H
ATOM 700 O HOH A 234 1.310 19.280 14.999 1.00 0.00 O
ATOM 701 H1 HOH A 234 0.517 19.653 14.614 1.00 0.00 H
ATOM 702 H2 HOH A 234 1.020 18.909 15.833 1.00 0.00 H
ATOM 703 O HOH A 235 23.092 7.452 18.595 1.00 0.00 O
ATOM 704 H1 HOH A 235 22.449 7.260 17.912 1.00 0.00 H
ATOM 705 H2 HOH A 235 22.587 7.882 19.285 1.00 0.00 H
ATOM 706 O HOH A 236 0.569 17.473 17.062 1.00 0.00 O
ATOM 707 H1 HOH A 236 1.180 17.415 17.796 1.00 0.00 H
ATOM 708 H2 HOH A 236 -0.116 16.837 17.270 1.00 0.00 H
ATOM 709 O HOH A 237 15.820 12.082 6.843 1.00 0.00 O
ATOM 710 H1 HOH A 237 16.750 11.864 6.911 1.00 0.00 H
ATOM 711 H2 HOH A 237 15.805 12.939 6.416 1.00 0.00 H
ATOM 712 O HOH A 238 12.686 9.114 17.138 1.00 0.00 O
ATOM 713 H1 HOH A 238 13.643 9.147 17.126 1.00 0.00 H
ATOM 714 H2 HOH A 238 12.455 8.557 16.394 1.00 0.00 H
ATOM 715 O HOH A 239 1.875 7.796 0.625 1.00 0.00 O
ATOM 716 H1 HOH A 239 2.191 8.686 0.781 1.00 0.00 H
ATOM 717 H2 HOH A 239 2.659 7.250 0.683 1.00 0.00 H
ATOM 718 O HOH A 240 5.178 8.934 9.000 1.00 0.00 O
ATOM 719 H1 HOH A 240 4.535 9.601 9.241 1.00 0.00 H
ATOM 720 H2 HOH A 240 4.722 8.103 9.131 1.00 0.00 H
ATOM 721 O HOH A 241 0.574 12.232 9.347 1.00 0.00 O
ATOM 722 H1 HOH A 241 0.002 11.597 8.915 1.00 0.00 H
ATOM 723 H2 HOH A 241 0.669 12.940 8.711 1.00 0.00 H
ATOM 724 O HOH A 242 17.201 9.961 4.108 1.00 0.00 O
ATOM 725 H1 HOH A 242 17.849 10.633 3.897 1.00 0.00 H
ATOM 726 H2 HOH A 242 17.692 9.298 4.593 1.00 0.00 H
ATOM 727 O HOH A 243 18.157 8.943 19.284 1.00 0.00 O
ATOM 728 H1 HOH A 243 18.945 9.000 19.825 1.00 0.00 H
ATOM 729 H2 HOH A 243 17.449 9.228 19.861 1.00 0.00 H
ATOM 730 O HOH A 244 14.744 6.234 18.116 1.00 0.00 O
ATOM 731 H1 HOH A 244 14.386 5.873 18.927 1.00 0.00 H
ATOM 732 H2 HOH A 244 15.648 6.462 18.333 1.00 0.00 H
ATOM 733 O HOH A 245 18.989 6.442 14.883 1.00 0.00 O
ATOM 734 H1 HOH A 245 18.501 7.073 14.354 1.00 0.00 H
ATOM 735 H2 HOH A 245 18.376 5.721 15.023 1.00 0.00 H
ATOM 736 O HOH A 246 4.143 6.575 8.687 1.00 0.00 O
ATOM 737 H1 HOH A 246 4.332 6.071 7.895 1.00 0.00 H
ATOM 738 H2 HOH A 246 3.362 7.082 8.468 1.00 0.00 H
ATOM 739 O HOH A 247 19.814 10.606 15.875 1.00 0.00 O
ATOM 740 H1 HOH A 247 19.952 11.552 15.832 1.00 0.00 H
ATOM 741 H2 HOH A 247 20.138 10.356 16.741 1.00 0.00 H
ATOM 742 O HOH A 248 22.665 10.978 4.508 1.00 0.00 O
ATOM 743 H1 HOH A 248 21.977 10.807 5.151 1.00 0.00 H
ATOM 744 H2 HOH A 248 22.693 10.187 3.969 1.00 0.00 H
ATOM 745 O HOH A 249 21.550 17.908 18.253 1.00 0.00 O
ATOM 746 H1 HOH A 249 21.662 18.224 17.356 1.00 0.00 H
ATOM 747 H2 HOH A 249 21.979 17.052 18.261 1.00 0.00 H
ATOM 748 O HOH A 250 16.889 7.615 0.070 1.00 0.00 O
ATOM 749 H1 HOH A 250 16.537 8.462 0.345 1.00 0.00 H
ATOM 750 H2 HOH A 250 17.682 7.503 0.594 1.00 0.00 H
ATOM 751 O HOH A 251 15.832 2.937 15.685 1.00 0.00 O
ATOM 752 H1 HOH A 251 15.860 3.832 15.345 1.00 0.00 H
ATOM 753 H2 HOH A 251 16.542 2.901 16.326 1.00 0.00 H
ATOM 754 O HOH A 252 16.596 5.249 21.447 1.00 0.00 O
ATOM 755 H1 HOH A 252 16.916 5.620 20.624 1.00 0.00 H
ATOM 756 H2 HOH A 252 16.394 4.337 21.236 1.00 0.00 H
ATOM 757 O HOH A 253 22.614 1.751 5.370 1.00 0.00 O
ATOM 758 H1 HOH A 253 22.437 0.841 5.128 1.00 0.00 H
ATOM 759 H2 HOH A 253 23.513 1.905 5.081 1.00 0.00 H
ATOM 760 O HOH A 254 13.584 5.221 15.617 1.00 0.00 O
ATOM 761 H1 HOH A 254 13.971 5.422 16.469 1.00 0.00 H
ATOM 762 H2 HOH A 254 14.272 5.434 14.986 1.00 0.00 H
ATOM 763 O HOH A 255 0.350 14.642 22.124 1.00 0.00 O
ATOM 764 H1 HOH A 255 1.062 14.006 22.197 1.00 0.00 H
ATOM 765 H2 HOH A 255 0.310 15.056 22.986 1.00 0.00 H
ATOM 766 O HOH A 256 23.376 9.705 14.412 1.00 0.00 O
ATOM 767 H1 HOH A 256 22.769 8.985 14.241 1.00 0.00 H
ATOM 768 H2 HOH A 256 23.042 10.430 13.884 1.00 0.00 H
ATOM 769 O HOH A 257 13.143 2.333 15.023 1.00 0.00 O
ATOM 770 H1 HOH A 257 12.903 3.244 15.192 1.00 0.00 H
ATOM 771 H2 HOH A 257 14.095 2.351 14.918 1.00 0.00 H
ATOM 772 O HOH A 258 3.413 11.178 20.307 1.00 0.00 O
ATOM 773 H1 HOH A 258 3.413 10.816 19.421 1.00 0.00 H
ATOM 774 H2 HOH A 258 4.312 11.062 20.614 1.00 0.00 H
ATOM 775 O HOH A 259 20.213 3.037 5.706 1.00 0.00 O
ATOM 776 H1 HOH A 259 20.056 3.197 6.636 1.00 0.00 H
ATOM 777 H2 HOH A 259 21.086 2.646 5.674 1.00 0.00 H
ATOM 778 O HOH A 260 16.816 10.124 23.513 1.00 0.00 O
ATOM 779 H1 HOH A 260 16.276 10.783 23.950 1.00 0.00 H
ATOM 780 H2 HOH A 260 17.398 10.630 22.946 1.00 0.00 H
ATOM 781 O HOH A 261 24.182 10.811 23.786 1.00 0.00 O
ATOM 782 H1 HOH A 261 24.469 10.654 22.887 1.00 0.00 H
ATOM 783 H2 HOH A 261 23.281 11.121 23.700 1.00 0.00 H
ATOM 784 O HOH A 262 15.864 9.808 1.642 1.00 0.00 O
ATOM 785 H1 HOH A 262 16.222 10.591 1.225 1.00 0.00 H
ATOM 786 H2 HOH A 262 16.263 9.796 2.512 1.00 0.00 H
ATOM 787 O HOH A 263 7.647 15.584 14.024 1.00 0.00 O
ATOM 788 H1 HOH A 263 7.985 15.100 13.271 1.00 0.00 H
ATOM 789 H2 HOH A 263 6.715 15.368 14.050 1.00 0.00 H
ATOM 790 O HOH A 264 13.621 3.432 3.646 1.00 0.00 O
ATOM 791 H1 HOH A 264 12.952 3.965 4.075 1.00 0.00 H
ATOM 792 H2 HOH A 264 14.425 3.946 3.726 1.00 0.00 H
ATOM 793 O HOH A 265 19.344 11.572 22.510 1.00 0.00 O
ATOM 794 H1 HOH A 265 19.116 12.344 23.028 1.00 0.00 H
ATOM 795 H2 HOH A 265 19.752 11.925 21.719 1.00 0.00 H
ATOM 796 O HOH A 266 22.859 14.007 3.123 1.00 0.00 O
ATOM 797 H1 HOH A 266 22.978 13.568 3.965 1.00 0.00 H
ATOM 798 H2 HOH A 266 23.435 14.770 3.167 1.00 0.00 H
ATOM 799 O HOH A 267 15.801 6.798 5.684 1.00 0.00 O
ATOM 800 H1 HOH A 267 14.934 6.986 6.043 1.00 0.00 H
ATOM 801 H2 HOH A 267 16.402 7.300 6.234 1.00 0.00 H
ATOM 802 O HOH A 268 15.619 9.433 20.551 1.00 0.00 O
ATOM 803 H1 HOH A 268 15.941 9.860 21.345 1.00 0.00 H
ATOM 804 H2 HOH A 268 14.669 9.402 20.663 1.00 0.00 H
ATOM 805 O HOH A 269 3.100 10.751 7.470 1.00 0.00 O
ATOM 806 H1 HOH A 269 3.678 10.618 6.719 1.00 0.00 H
ATOM 807 H2 HOH A 269 2.442 10.061 7.392 1.00 0.00 H
ATOM 808 O HOH A 270 19.527 9.116 21.707 1.00 0.00 O
ATOM 809 H1 HOH A 270 19.268 9.996 21.982 1.00 0.00 H
ATOM 810 H2 HOH A 270 19.211 8.544 22.405 1.00 0.00 H
ATOM 811 O HOH A 271 23.436 5.890 15.227 1.00 0.00 O
ATOM 812 H1 HOH A 271 23.247 6.808 15.420 1.00 0.00 H
ATOM 813 H2 HOH A 271 24.059 5.626 15.903 1.00 0.00 H
ATOM 814 O HOH A 272 1.197 12.860 14.340 1.00 0.00 O
ATOM 815 H1 HOH A 272 0.353 12.701 13.917 1.00 0.00 H
ATOM 816 H2 HOH A 272 1.065 13.662 14.845 1.00 0.00 H
ATOM 817 O HOH A 273 15.807 13.584 16.858 1.00 0.00 O
ATOM 818 H1 HOH A 273 16.681 13.206 16.957 1.00 0.00 H
ATOM 819 H2 HOH A 273 15.796 14.325 17.464 1.00 0.00 H
ATOM 820 O HOH A 274 21.911 8.914 20.348 1.00 0.00 O
ATOM 821 H1 HOH A 274 21.104 9.222 20.760 1.00 0.00 H
ATOM 822 H2 HOH A 274 22.569 8.966 21.042 1.00 0.00 H
ATOM 823 O HOH A 275 22.340 3.365 9.349 1.00 0.00 O
ATOM 824 H1 HOH A 275 21.456 3.724 9.432 1.00 0.00 H
ATOM 825 H2 HOH A 275 22.210 2.496 8.969 1.00 0.00 H
ATOM 826 O HOH A 276 20.479 8.817 2.107 1.00 0.00 O
ATOM 827 H1 HOH A 276 21.354 8.745 2.489 1.00 0.00 H
ATOM 828 H2 HOH A 276 20.519 9.601 1.560 1.00 0.00 H
ATOM 829 O HOH A 277 11.936 8.266 6.612 1.00 0.00 O
ATOM 830 H1 HOH A 277 12.055 8.899 5.904 1.00 0.00 H
ATOM 831 H2 HOH A 277 12.750 8.310 7.114 1.00 0.00 H
ATOM 832 O HOH A 278 0.446 13.821 0.079 1.00 0.00 O
ATOM 833 H1 HOH A 278 1.155 13.183 0.164 1.00 0.00 H
ATOM 834 H2 HOH A 278 -0.031 13.762 0.906 1.00 0.00 H
ATOM 835 O HOH A 279 1.402 10.602 25.235 1.00 0.00 O
ATOM 836 H1 HOH A 279 0.590 11.024 24.956 1.00 0.00 H
ATOM 837 H2 HOH A 279 1.888 10.457 24.424 1.00 0.00 H
ATOM 838 Cl CL A 280 20.559 10.702 12.130 1.00 0.00 Cl
ATOM 839 Du1 CL A 280 20.994 10.064 11.608 1.00 0.00 H
ATOM 840 Du2 CL A 280 20.610 11.129 11.319 1.00 0.00 H
ATOM 841 O HOH A 281 19.766 14.672 7.299 1.00 0.00 O
ATOM 842 H1 HOH A 281 20.482 14.037 7.320 1.00 0.00 H
ATOM 843 H2 HOH A 281 19.114 14.318 7.903 1.00 0.00 H
ATOM 844 O HOH A 282 4.294 24.804 14.179 1.00 0.00 O
ATOM 845 H1 HOH A 282 3.531 25.198 13.757 1.00 0.00 H
ATOM 846 H2 HOH A 282 3.927 24.231 14.853 1.00 0.00 H
ATOM 847 Na NA A 283 24.025 3.461 11.343 1.00 0.00 Na
ATOM 848 Du1 NA A 283 24.698 3.771 11.074 1.00 0.00 H
ATOM 849 Du2 NA A 283 23.762 3.252 10.631 1.00 0.00 H
ATOM 850 O HOH A 284 2.043 0.297 18.368 1.00 0.00 O
ATOM 851 H1 HOH A 284 2.165 0.099 19.296 1.00 0.00 H
ATOM 852 H2 HOH A 284 1.127 0.081 18.195 1.00 0.00 H
ATOM 853 O HOH A 285 23.410 7.222 22.296 1.00 0.00 O
ATOM 854 H1 HOH A 285 22.682 7.220 22.918 1.00 0.00 H
ATOM 855 H2 HOH A 285 24.109 7.696 22.747 1.00 0.00 H
ATOM 856 O HOH A 286 6.425 2.174 18.117 1.00 0.00 O
ATOM 857 H1 HOH A 286 6.513 3.054 18.483 1.00 0.00 H
ATOM 858 H2 HOH A 286 6.095 1.644 18.843 1.00 0.00 H
ATOM 859 O HOH A 287 24.474 5.913 20.235 1.00 0.00 O
ATOM 860 H1 HOH A 287 24.001 6.076 21.051 1.00 0.00 H
ATOM 861 H2 HOH A 287 24.057 6.490 19.595 1.00 0.00 H
ATOM 862 O HOH A 288 11.979 7.150 24.812 1.00 0.00 O
ATOM 863 H1 HOH A 288 11.836 6.620 25.595 1.00 0.00 H
ATOM 864 H2 HOH A 288 11.547 6.663 24.110 1.00 0.00 H
ATOM 865 O HOH A 289 19.388 7.937 5.591 1.00 0.00 O
ATOM 866 H1 HOH A 289 19.800 7.267 5.046 1.00 0.00 H
ATOM 867 H2 HOH A 289 18.918 7.444 6.263 1.00 0.00 H
ATOM 868 O HOH A 290 20.757 16.730 14.448 1.00 0.00 O
ATOM 869 H1 HOH A 290 21.128 17.398 15.024 1.00 0.00 H
ATOM 870 H2 HOH A 290 19.955 16.451 14.890 1.00 0.00 H
ATOM 871 O HOH A 291 18.833 10.484 7.460 1.00 0.00 O
ATOM 872 H1 HOH A 291 18.992 10.754 6.555 1.00 0.00 H
ATOM 873 H2 HOH A 291 19.565 10.855 7.953 1.00 0.00 H
ATOM 874 Na NA A 292 9.908 2.211 21.278 1.00 0.00 Na
ATOM 875 Du1 NA A 292 9.272 2.414 21.906 1.00 0.00 H
ATOM 876 Du2 NA A 292 10.609 2.967 21.382 1.00 0.00 H
ATOM 877 O HOH A 293 14.244 6.627 1.226 1.00 0.00 O
ATOM 878 H1 HOH A 293 13.671 7.081 0.608 1.00 0.00 H
ATOM 879 H2 HOH A 293 14.737 6.010 0.686 1.00 0.00 H
ATOM 880 O HOH A 294 0.882 9.469 2.992 1.00 0.00 O
ATOM 881 H1 HOH A 294 -0.005 9.766 3.193 1.00 0.00 H
ATOM 882 H2 HOH A 294 1.029 9.748 2.088 1.00 0.00 H
ATOM 883 O HOH A 295 0.391 8.973 18.891 1.00 0.00 O
ATOM 884 H1 HOH A 295 0.895 9.125 18.092 1.00 0.00 H
ATOM 885 H2 HOH A 295 -0.318 8.390 18.620 1.00 0.00 H
ATOM 886 O HOH A 296 15.956 18.760 14.446 1.00 0.00 O
ATOM 887 H1 HOH A 296 16.522 19.200 13.811 1.00 0.00 H
ATOM 888 H2 HOH A 296 16.545 18.507 15.157 1.00 0.00 H
ATOM 889 Na NA A 297 4.484 11.148 12.729 1.00 0.00 Na
ATOM 890 Du1 NA A 297 4.586 12.084 12.742 1.00 0.00 H
ATOM 891 Du2 NA A 297 3.935 11.343 12.425 1.00 0.00 H
ATOM 892 O HOH A 298 5.778 0.058 19.920 1.00 0.00 O
ATOM 893 H1 HOH A 298 5.165 -0.483 19.423 1.00 0.00 H
ATOM 894 H2 HOH A 298 5.250 0.435 20.624 1.00 0.00 H
ATOM 895 O HOH A 299 13.354 15.537 18.663 1.00 0.00 O
ATOM 896 H1 HOH A 299 13.127 14.664 18.343 1.00 0.00 H
ATOM 897 H2 HOH A 299 12.566 15.839 19.115 1.00 0.00 H
ATOM 898 O HOH A 300 0.030 9.483 12.034 1.00 0.00 O
ATOM 899 H1 HOH A 300 0.271 9.493 12.961 1.00 0.00 H
ATOM 900 H2 HOH A 300 0.183 8.581 11.755 1.00 0.00 H
ATOM 901 O HOH A 301 3.628 10.973 9.962 1.00 0.00 O
ATOM 902 H1 HOH A 301 3.720 11.410 9.115 1.00 0.00 H
ATOM 903 H2 HOH A 301 2.825 11.337 10.334 1.00 0.00 H
ATOM 904 O HOH A 302 19.592 3.465 8.241 1.00 0.00 O
ATOM 905 H1 HOH A 302 19.082 3.081 8.954 1.00 0.00 H
ATOM 906 H2 HOH A 302 19.587 4.405 8.421 1.00 0.00 H
ATOM 907 O HOH A 303 1.642 11.510 11.553 1.00 0.00 O
ATOM 908 H1 HOH A 303 0.926 10.881 11.640 1.00 0.00 H
ATOM 909 H2 HOH A 303 1.258 12.246 11.076 1.00 0.00 H
ATOM 910 O HOH A 304 0.988 4.538 9.820 1.00 0.00 O
ATOM 911 H1 HOH A 304 1.792 4.182 10.198 1.00 0.00 H
ATOM 912 H2 HOH A 304 1.013 4.265 8.903 1.00 0.00 H
ATOM 913 O HOH A 305 0.985 6.888 11.035 1.00 0.00 O
ATOM 914 H1 HOH A 305 1.016 6.204 10.366 1.00 0.00 H
ATOM 915 H2 HOH A 305 1.875 6.921 11.386 1.00 0.00 H
ATOM 916 O HOH A 306 18.038 8.413 13.187 1.00 0.00 O
ATOM 917 H1 HOH A 306 17.082 8.459 13.189 1.00 0.00 H
ATOM 918 H2 HOH A 306 18.321 9.301 12.968 1.00 0.00 H
ATOM 919 O HOH A 307 20.879 15.485 12.172 1.00 0.00 O
ATOM 920 H1 HOH A 307 20.262 14.804 12.440 1.00 0.00 H
ATOM 921 H2 HOH A 307 21.081 15.957 12.980 1.00 0.00 H
ATOM 922 Na NA A 308 11.847 4.659 9.935 1.00 0.00 Na
ATOM 923 Du1 NA A 308 12.464 4.053 10.345 1.00 0.00 H
ATOM 924 Du2 NA A 308 11.072 4.630 10.496 1.00 0.00 H
ATOM 925 O HOH A 309 23.103 8.615 3.180 1.00 0.00 O
ATOM 926 H1 HOH A 309 23.372 7.777 3.556 1.00 0.00 H
ATOM 927 H2 HOH A 309 23.434 8.593 2.283 1.00 0.00 H
ATOM 928 O HOH A 310 22.233 16.311 9.296 1.00 0.00 O
ATOM 929 H1 HOH A 310 21.718 16.148 10.086 1.00 0.00 H
ATOM 930 H2 HOH A 310 23.050 15.834 9.439 1.00 0.00 H
ATOM 931 O HOH A 311 20.887 0.236 25.141 1.00 0.00 O
ATOM 932 H1 HOH A 311 21.324 0.773 24.481 1.00 0.00 H
ATOM 933 H2 HOH A 311 21.531 -0.434 25.370 1.00 0.00 H
ATOM 934 O HOH A 312 17.410 9.488 16.936 1.00 0.00 O
ATOM 935 H1 HOH A 312 18.025 10.088 16.513 1.00 0.00 H
ATOM 936 H2 HOH A 312 17.777 9.343 17.807 1.00 0.00 H
ATOM 937 O HOH A 313 13.689 11.264 14.718 1.00 0.00 O
ATOM 938 H1 HOH A 313 14.543 11.051 14.342 1.00 0.00 H
ATOM 939 H2 HOH A 313 13.825 11.215 15.664 1.00 0.00 H
ATOM 940 O HOH A 314 13.723 8.353 9.696 1.00 0.00 O
ATOM 941 H1 HOH A 314 14.387 7.801 9.284 1.00 0.00 H
ATOM 942 H2 HOH A 314 14.030 9.248 9.548 1.00 0.00 H
ATOM 943 Cl CL A 315 3.375 14.632 9.122 1.00 0.00 Cl
ATOM 944 Du1 CL A 315 3.239 14.160 10.007 1.00 0.00 H
ATOM 945 Du2 CL A 315 4.190 14.317 9.137 1.00 0.00 H
ATOM 946 O HOH A 316 21.330 9.246 7.322 1.00 0.00 O
ATOM 947 H1 HOH A 316 20.407 9.134 7.095 1.00 0.00 H
ATOM 948 H2 HOH A 316 21.491 8.592 8.002 1.00 0.00 H
ATOM 949 O HOH A 317 6.819 6.794 7.766 1.00 0.00 O
ATOM 950 H1 HOH A 317 6.822 6.924 6.818 1.00 0.00 H
ATOM 951 H2 HOH A 317 6.244 7.482 8.101 1.00 0.00 H
ATOM 952 O HOH A 318 0.522 13.972 7.452 1.00 0.00 O
ATOM 953 H1 HOH A 318 1.226 14.621 7.451 1.00 0.00 H
ATOM 954 H2 HOH A 318 0.929 13.175 7.112 1.00 0.00 H
ATOM 955 O HOH A 319 22.542 9.395 10.625 1.00 0.00 O
ATOM 956 H1 HOH A 319 22.707 10.112 10.012 1.00 0.00 H
ATOM 957 H2 HOH A 319 23.145 9.556 11.350 1.00 0.00 H
ATOM 958 O HOH A 320 5.974 20.690 14.313 1.00 0.00 O
ATOM 959 H1 HOH A 320 6.865 20.998 14.480 1.00 0.00 H
ATOM 960 H2 HOH A 320 5.532 21.439 13.913 1.00 0.00 H
ATOM 961 O HOH A 321 1.815 8.459 16.227 1.00 0.00 O
ATOM 962 H1 HOH A 321 1.667 8.226 15.311 1.00 0.00 H
ATOM 963 H2 HOH A 321 2.288 7.710 16.591 1.00 0.00 H
ATOM 964 O HOH A 322 21.825 13.256 13.828 1.00 0.00 O
ATOM 965 H1 HOH A 322 21.177 12.653 13.463 1.00 0.00 H
ATOM 966 H2 HOH A 322 22.346 13.534 13.075 1.00 0.00 H
ATOM 967 O HOH A 323 0.221 4.373 1.463 1.00 0.00 O
ATOM 968 H1 HOH A 323 0.369 3.546 1.003 1.00 0.00 H
ATOM 969 H2 HOH A 323 -0.417 4.837 0.922 1.00 0.00 H
ATOM 970 O HOH A 324 17.932 13.014 8.496 1.00 0.00 O
ATOM 971 H1 HOH A 324 17.492 13.514 9.183 1.00 0.00 H
ATOM 972 H2 HOH A 324 17.651 12.110 8.638 1.00 0.00 H
ATOM 973 O HOH A 325 2.166 20.321 17.852 1.00 0.00 O
ATOM 974 H1 HOH A 325 2.849 20.066 17.231 1.00 0.00 H
ATOM 975 H2 HOH A 325 2.125 19.595 18.474 1.00 0.00 H
ATOM 976 O HOH A 326 24.765 18.835 20.341 1.00 0.00 O
ATOM 977 H1 HOH A 326 25.508 18.257 20.162 1.00 0.00 H
ATOM 978 H2 HOH A 326 24.012 18.379 19.966 1.00 0.00 H
ATOM 979 O HOH A 327 12.046 2.732 19.118 1.00 0.00 O
ATOM 980 H1 HOH A 327 11.323 3.206 18.706 1.00 0.00 H
ATOM 981 H2 HOH A 327 12.835 3.137 18.757 1.00 0.00 H
ATOM 982 Cl CL A 328 6.964 20.037 0.159 1.00 0.00 Cl
ATOM 983 Du1 CL A 328 6.738 20.500 -0.648 1.00 0.00 H
ATOM 984 Du2 CL A 328 6.451 20.474 0.839 1.00 0.00 H
ATOM 985 O HOH A 329 10.913 20.498 1.981 1.00 0.00 O
ATOM 986 H1 HOH A 329 10.318 21.220 1.777 1.00 0.00 H
ATOM 987 H2 HOH A 329 10.337 19.773 2.224 1.00 0.00 H
ATOM 988 O HOH A 330 11.327 20.432 23.648 1.00 0.00 O
ATOM 989 H1 HOH A 330 10.496 20.809 23.359 1.00 0.00 H
ATOM 990 H2 HOH A 330 11.846 20.354 22.848 1.00 0.00 H
ATOM 991 O HOH A 331 11.507 13.840 23.342 1.00 0.00 O
ATOM 992 H1 HOH A 331 10.749 13.753 23.920 1.00 0.00 H
ATOM 993 H2 HOH A 331 11.660 12.954 23.012 1.00 0.00 H
ATOM 994 O HOH A 332 12.593 19.129 5.092 1.00 0.00 O
ATOM 995 H1 HOH A 332 13.297 19.722 5.356 1.00 0.00 H
ATOM 996 H2 HOH A 332 11.975 19.685 4.618 1.00 0.00 H
ATOM 997 O HOH A 333 6.925 24.600 14.222 1.00 0.00 O
ATOM 998 H1 HOH A 333 5.978 24.738 14.200 1.00 0.00 H
ATOM 999 H2 HOH A 333 7.027 23.664 14.392 1.00 0.00 H
ATOM 1000 O HOH A 334 6.124 17.423 25.042 1.00 0.00 O
ATOM 1001 H1 HOH A 334 6.762 16.976 24.486 1.00 0.00 H
ATOM 1002 H2 HOH A 334 6.300 18.354 24.909 1.00 0.00 H
ATOM 1003 O HOH A 335 3.343 19.563 13.247 1.00 0.00 O
ATOM 1004 H1 HOH A 335 2.581 19.218 13.712 1.00 0.00 H
ATOM 1005 H2 HOH A 335 3.873 19.977 13.928 1.00 0.00 H
ATOM 1006 O HOH A 336 13.039 10.337 0.616 1.00 0.00 O
ATOM 1007 H1 HOH A 336 12.773 9.429 0.473 1.00 0.00 H
ATOM 1008 H2 HOH A 336 13.983 10.289 0.770 1.00 0.00 H
ATOM 1009 O HOH A 337 2.162 23.734 8.042 1.00 0.00 O
ATOM 1010 H1 HOH A 337 1.470 24.096 7.489 1.00 0.00 H
ATOM 1011 H2 HOH A 337 2.831 24.419 8.068 1.00 0.00 H
ATOM 1012 O HOH A 338 6.013 11.219 21.642 1.00 0.00 O
ATOM 1013 H1 HOH A 338 6.502 12.028 21.488 1.00 0.00 H
ATOM 1014 H2 HOH A 338 6.466 10.561 21.115 1.00 0.00 H
ATOM 1015 O HOH A 339 4.253 19.529 16.360 1.00 0.00 O
ATOM 1016 H1 HOH A 339 4.787 19.983 15.709 1.00 0.00 H
ATOM 1017 H2 HOH A 339 4.312 18.605 16.117 1.00 0.00 H
ATOM 1018 O HOH A 340 18.143 16.373 5.436 1.00 0.00 O
ATOM 1019 H1 HOH A 340 18.588 15.979 6.186 1.00 0.00 H
ATOM 1020 H2 HOH A 340 17.562 15.684 5.113 1.00 0.00 H
ATOM 1021 O HOH A 341 22.974 19.511 8.437 1.00 0.00 O
ATOM 1022 H1 HOH A 341 23.815 19.055 8.392 1.00 0.00 H
ATOM 1023 H2 HOH A 341 23.030 20.039 9.233 1.00 0.00 H
ATOM 1024 O HOH A 342 17.898 21.326 0.914 1.00 0.00 O
ATOM 1025 H1 HOH A 342 16.947 21.428 0.874 1.00 0.00 H
ATOM 1026 H2 HOH A 342 18.241 22.103 0.472 1.00 0.00 H
ATOM 1027 O HOH A 343 6.693 23.922 1.424 1.00 0.00 O
ATOM 1028 H1 HOH A 343 6.318 23.511 0.646 1.00 0.00 H
ATOM 1029 H2 HOH A 343 6.032 24.555 1.704 1.00 0.00 H
ATOM 1030 O HOH A 344 10.967 4.153 5.372 1.00 0.00 O
ATOM 1031 H1 HOH A 344 10.490 4.973 5.239 1.00 0.00 H
ATOM 1032 H2 HOH A 344 10.424 3.657 5.984 1.00 0.00 H
ATOM 1033 O HOH A 345 13.066 15.964 14.554 1.00 0.00 O
ATOM 1034 H1 HOH A 345 13.119 16.486 13.753 1.00 0.00 H
ATOM 1035 H2 HOH A 345 12.128 15.847 14.703 1.00 0.00 H
ATOM 1036 O HOH A 346 7.381 24.707 17.190 1.00 0.00 O
ATOM 1037 H1 HOH A 346 7.655 24.771 18.105 1.00 0.00 H
ATOM 1038 H2 HOH A 346 6.853 25.491 17.042 1.00 0.00 H
ATOM 1039 O HOH A 347 14.695 1.986 17.986 1.00 0.00 O
ATOM 1040 H1 HOH A 347 14.216 2.126 17.170 1.00 0.00 H
ATOM 1041 H2 HOH A 347 14.939 1.061 17.965 1.00 0.00 H
ATOM 1042 O HOH A 348 9.192 6.824 14.052 1.00 0.00 O
ATOM 1043 H1 HOH A 348 10.118 6.669 14.239 1.00 0.00 H
ATOM 1044 H2 HOH A 348 8.970 7.601 14.565 1.00 0.00 H
ATOM 1045 O HOH A 349 8.643 13.287 20.990 1.00 0.00 O
ATOM 1046 H1 HOH A 349 8.857 13.654 21.848 1.00 0.00 H
ATOM 1047 H2 HOH A 349 8.359 12.392 21.175 1.00 0.00 H
ATOM 1048 O HOH A 350 10.814 17.472 24.302 1.00 0.00 O
ATOM 1049 H1 HOH A 350 10.786 18.429 24.299 1.00 0.00 H
ATOM 1050 H2 HOH A 350 11.654 17.255 23.898 1.00 0.00 H
ATOM 1051 O HOH A 351 12.481 13.486 7.534 1.00 0.00 O
ATOM 1052 H1 HOH A 351 12.173 13.681 6.649 1.00 0.00 H
ATOM 1053 H2 HOH A 351 12.264 14.268 8.041 1.00 0.00 H
ATOM 1054 O HOH A 352 10.029 11.409 3.790 1.00 0.00 O
ATOM 1055 H1 HOH A 352 10.753 11.361 4.414 1.00 0.00 H
ATOM 1056 H2 HOH A 352 10.311 12.057 3.145 1.00 0.00 H
ATOM 1057 O HOH A 353 12.720 24.296 24.194 1.00 0.00 O
ATOM 1058 H1 HOH A 353 12.925 24.011 25.084 1.00 0.00 H
ATOM 1059 H2 HOH A 353 12.911 25.234 24.193 1.00 0.00 H
ATOM 1060 O HOH A 354 4.150 22.085 19.629 1.00 0.00 O
ATOM 1061 H1 HOH A 354 3.519 21.706 19.018 1.00 0.00 H
ATOM 1062 H2 HOH A 354 4.989 21.699 19.378 1.00 0.00 H
ATOM 1063 O HOH A 355 10.791 10.578 22.945 1.00 0.00 O
ATOM 1064 H1 HOH A 355 10.524 10.950 22.105 1.00 0.00 H
ATOM 1065 H2 HOH A 355 10.218 9.821 23.066 1.00 0.00 H
ATOM 1066 O HOH A 356 12.513 18.930 19.716 1.00 0.00 O
ATOM 1067 H1 HOH A 356 11.776 18.479 19.304 1.00 0.00 H
ATOM 1068 H2 HOH A 356 12.784 19.584 19.072 1.00 0.00 H
ATOM 1069 O HOH A 357 18.000 14.110 1.525 1.00 0.00 O
ATOM 1070 H1 HOH A 357 18.922 14.320 1.671 1.00 0.00 H
ATOM 1071 H2 HOH A 357 17.642 14.887 1.096 1.00 0.00 H
ATOM 1072 O HOH A 358 24.546 16.209 12.775 1.00 0.00 O
ATOM 1073 H1 HOH A 358 24.087 16.999 12.487 1.00 0.00 H
ATOM 1074 H2 HOH A 358 25.169 16.025 12.072 1.00 0.00 H
ATOM 1075 O HOH A 359 11.999 14.560 5.019 1.00 0.00 O
ATOM 1076 H1 HOH A 359 12.058 15.250 4.358 1.00 0.00 H
ATOM 1077 H2 HOH A 359 11.332 13.962 4.682 1.00 0.00 H
ATOM 1078 O HOH A 360 21.108 16.937 6.791 1.00 0.00 O
ATOM 1079 H1 HOH A 360 21.789 16.842 7.457 1.00 0.00 H
ATOM 1080 H2 HOH A 360 20.419 16.331 7.065 1.00 0.00 H
ATOM 1081 O HOH A 361 8.713 14.295 23.495 1.00 0.00 O
ATOM 1082 H1 HOH A 361 7.962 14.228 24.083 1.00 0.00 H
ATOM 1083 H2 HOH A 361 8.654 15.177 23.128 1.00 0.00 H
ATOM 1084 O HOH A 362 9.570 18.678 3.968 1.00 0.00 O
ATOM 1085 H1 HOH A 362 9.540 19.407 4.588 1.00 0.00 H
ATOM 1086 H2 HOH A 362 8.938 18.915 3.289 1.00 0.00 H
ATOM 1087 O HOH A 363 16.787 6.783 3.031 1.00 0.00 O
ATOM 1088 H1 HOH A 363 16.095 7.055 2.428 1.00 0.00 H
ATOM 1089 H2 HOH A 363 16.433 6.966 3.901 1.00 0.00 H
ATOM 1090 O HOH A 364 9.034 3.611 7.105 1.00 0.00 O
ATOM 1091 H1 HOH A 364 8.346 3.904 7.703 1.00 0.00 H
ATOM 1092 H2 HOH A 364 9.238 2.721 7.391 1.00 0.00 H
ATOM 1093 O HOH A 365 12.161 0.353 5.492 1.00 0.00 O
ATOM 1094 H1 HOH A 365 12.409 -0.540 5.254 1.00 0.00 H
ATOM 1095 H2 HOH A 365 12.891 0.671 6.023 1.00 0.00 H
ATOM 1096 O HOH A 366 15.148 16.667 9.359 1.00 0.00 O
ATOM 1097 H1 HOH A 366 15.178 16.037 8.639 1.00 0.00 H
ATOM 1098 H2 HOH A 366 15.557 17.456 9.004 1.00 0.00 H
ATOM 1099 O HOH A 367 24.640 19.936 24.763 1.00 0.00 O
ATOM 1100 H1 HOH A 367 25.560 20.155 24.913 1.00 0.00 H
ATOM 1101 H2 HOH A 367 24.606 18.982 24.839 1.00 0.00 H
ATOM 1102 O HOH A 368 9.677 24.865 24.086 1.00 0.00 O
ATOM 1103 H1 HOH A 368 9.129 25.523 23.658 1.00 0.00 H
ATOM 1104 H2 HOH A 368 10.054 24.361 23.365 1.00 0.00 H
ATOM 1105 O HOH A 369 15.188 21.473 21.091 1.00 0.00 O
ATOM 1106 H1 HOH A 369 15.773 21.961 21.670 1.00 0.00 H
ATOM 1107 H2 HOH A 369 14.326 21.547 21.501 1.00 0.00 H
ATOM 1108 O HOH A 370 14.472 20.782 5.933 1.00 0.00 O
ATOM 1109 H1 HOH A 370 15.223 21.240 6.312 1.00 0.00 H
ATOM 1110 H2 HOH A 370 13.717 21.316 6.179 1.00 0.00 H
ATOM 1111 O HOH A 371 18.479 16.019 15.782 1.00 0.00 O
ATOM 1112 H1 HOH A 371 18.197 16.921 15.938 1.00 0.00 H
ATOM 1113 H2 HOH A 371 17.810 15.656 15.202 1.00 0.00 H
ATOM 1114 O HOH A 372 7.778 15.712 19.710 1.00 0.00 O
ATOM 1115 H1 HOH A 372 8.027 14.874 20.101 1.00 0.00 H
ATOM 1116 H2 HOH A 372 7.018 15.997 20.217 1.00 0.00 H
ATOM 1117 O HOH A 373 18.326 22.603 17.721 1.00 0.00 O
ATOM 1118 H1 HOH A 373 18.346 23.088 18.546 1.00 0.00 H
ATOM 1119 H2 HOH A 373 18.186 23.273 17.052 1.00 0.00 H
ATOM 1120 O HOH A 374 3.637 3.493 13.338 1.00 0.00 O
ATOM 1121 H1 HOH A 374 2.711 3.332 13.157 1.00 0.00 H
ATOM 1122 H2 HOH A 374 4.056 2.641 13.224 1.00 0.00 H
ATOM 1123 O HOH A 375 9.748 20.390 21.121 1.00 0.00 O
ATOM 1124 H1 HOH A 375 10.526 20.027 20.696 1.00 0.00 H
ATOM 1125 H2 HOH A 375 9.336 20.930 20.447 1.00 0.00 H
ATOM 1126 O HOH A 376 11.577 23.251 19.892 1.00 0.00 O
ATOM 1127 H1 HOH A 376 11.968 23.447 20.743 1.00 0.00 H
ATOM 1128 H2 HOH A 376 12.149 23.687 19.259 1.00 0.00 H
ATOM 1129 O HOH A 377 4.841 12.030 24.051 1.00 0.00 O
ATOM 1130 H1 HOH A 377 4.872 11.711 23.149 1.00 0.00 H
ATOM 1131 H2 HOH A 377 5.689 12.454 24.185 1.00 0.00 H
ATOM 1132 O HOH A 378 11.938 20.871 12.702 1.00 0.00 O
ATOM 1133 H1 HOH A 378 12.510 20.834 11.935 1.00 0.00 H
ATOM 1134 H2 HOH A 378 12.208 20.126 13.239 1.00 0.00 H
ATOM 1135 O HOH A 379 8.001 18.267 18.398 1.00 0.00 O
ATOM 1136 H1 HOH A 379 8.256 17.451 18.829 1.00 0.00 H
ATOM 1137 H2 HOH A 379 8.625 18.364 17.680 1.00 0.00 H
ATOM 1138 O HOH A 380 16.694 4.769 8.458 1.00 0.00 O
ATOM 1139 H1 HOH A 380 16.143 5.229 7.825 1.00 0.00 H
ATOM 1140 H2 HOH A 380 17.493 5.294 8.508 1.00 0.00 H
ATOM 1141 O HOH A 381 2.637 15.690 24.445 1.00 0.00 O
ATOM 1142 H1 HOH A 381 3.431 15.242 24.152 1.00 0.00 H
ATOM 1143 H2 HOH A 381 2.183 15.044 24.986 1.00 0.00 H
ATOM 1144 O HOH A 382 13.719 19.328 1.677 1.00 0.00 O
ATOM 1145 H1 HOH A 382 12.782 19.326 1.875 1.00 0.00 H
ATOM 1146 H2 HOH A 382 13.919 20.242 1.474 1.00 0.00 H
ATOM 1147 O HOH A 383 13.691 5.830 20.681 1.00 0.00 O
ATOM 1148 H1 HOH A 383 14.321 6.226 21.283 1.00 0.00 H
ATOM 1149 H2 HOH A 383 12.907 5.690 21.212 1.00 0.00 H
ATOM 1150 O HOH A 384 23.256 5.526 8.076 1.00 0.00 O
ATOM 1151 H1 HOH A 384 23.913 5.431 7.386 1.00 0.00 H
ATOM 1152 H2 HOH A 384 23.052 4.629 8.338 1.00 0.00 H
ATOM 1153 O HOH A 385 7.088 2.734 3.677 1.00 0.00 O
ATOM 1154 H1 HOH A 385 7.837 2.140 3.726 1.00 0.00 H
ATOM 1155 H2 HOH A 385 7.439 3.585 3.941 1.00 0.00 H
ATOM 1156 O HOH A 386 17.720 1.871 3.993 1.00 0.00 O
ATOM 1157 H1 HOH A 386 18.343 2.164 4.657 1.00 0.00 H
ATOM 1158 H2 HOH A 386 16.963 2.447 4.102 1.00 0.00 H
ATOM 1159 O HOH A 387 12.039 16.311 20.807 1.00 0.00 O
ATOM 1160 H1 HOH A 387 11.892 15.371 20.918 1.00 0.00 H
ATOM 1161 H2 HOH A 387 12.867 16.479 21.257 1.00 0.00 H
ATOM 1162 O HOH A 388 8.910 18.453 1.178 1.00 0.00 O
ATOM 1163 H1 HOH A 388 8.206 18.942 0.753 1.00 0.00 H
ATOM 1164 H2 HOH A 388 9.317 17.954 0.470 1.00 0.00 H
ATOM 1165 O HOH A 389 16.959 23.316 13.534 1.00 0.00 O
ATOM 1166 H1 HOH A 389 16.450 24.077 13.814 1.00 0.00 H
ATOM 1167 H2 HOH A 389 17.812 23.431 13.953 1.00 0.00 H
ATOM 1168 O HOH A 390 5.432 4.653 23.746 1.00 0.00 O
ATOM 1169 H1 HOH A 390 5.402 3.708 23.592 1.00 0.00 H
ATOM 1170 H2 HOH A 390 6.141 4.771 24.378 1.00 0.00 H
ATOM 1171 O HOH A 391 4.455 5.810 14.292 1.00 0.00 O
ATOM 1172 H1 HOH A 391 4.115 4.921 14.189 1.00 0.00 H
ATOM 1173 H2 HOH A 391 4.935 5.979 13.481 1.00 0.00 H
ATOM 1174 O HOH A 392 10.285 1.021 7.487 1.00 0.00 O
ATOM 1175 H1 HOH A 392 10.535 0.556 6.688 1.00 0.00 H
ATOM 1176 H2 HOH A 392 9.685 0.423 7.934 1.00 0.00 H
ATOM 1177 O HOH A 393 10.811 13.047 1.713 1.00 0.00 O
ATOM 1178 H1 HOH A 393 11.065 12.488 0.979 1.00 0.00 H
ATOM 1179 H2 HOH A 393 11.517 13.689 1.782 1.00 0.00 H
ATOM 1180 O HOH A 394 20.922 6.549 17.137 1.00 0.00 O
ATOM 1181 H1 HOH A 394 20.758 5.898 17.819 1.00 0.00 H
ATOM 1182 H2 HOH A 394 20.274 6.355 16.460 1.00 0.00 H
ATOM 1183 O HOH A 395 13.469 24.701 16.002 1.00 0.00 O
ATOM 1184 H1 HOH A 395 13.404 25.466 15.430 1.00 0.00 H
ATOM 1185 H2 HOH A 395 12.631 24.252 15.898 1.00 0.00 H
ATOM 1186 O HOH A 396 3.620 18.136 24.365 1.00 0.00 O
ATOM 1187 H1 HOH A 396 4.446 17.809 24.721 1.00 0.00 H
ATOM 1188 H2 HOH A 396 2.989 17.439 24.541 1.00 0.00 H
ATOM 1189 O HOH A 397 10.455 20.994 15.976 1.00 0.00 O
ATOM 1190 H1 HOH A 397 10.921 21.805 15.774 1.00 0.00 H
ATOM 1191 H2 HOH A 397 11.108 20.444 16.410 1.00 0.00 H
ATOM 1192 O HOH A 398 5.963 14.260 17.043 1.00 0.00 O
ATOM 1193 H1 HOH A 398 5.641 13.826 17.833 1.00 0.00 H
ATOM 1194 H2 HOH A 398 6.905 14.347 17.184 1.00 0.00 H
ATOM 1195 O HOH A 399 7.430 20.790 22.494 1.00 0.00 O
ATOM 1196 H1 HOH A 399 7.024 21.657 22.463 1.00 0.00 H
ATOM 1197 H2 HOH A 399 8.359 20.954 22.333 1.00 0.00 H
ATOM 1198 O HOH A 400 9.842 5.302 1.309 1.00 0.00 O
ATOM 1199 H1 HOH A 400 10.162 6.055 1.806 1.00 0.00 H
ATOM 1200 H2 HOH A 400 8.925 5.505 1.128 1.00 0.00 H
ATOM 1201 O HOH A 401 6.092 6.397 12.126 1.00 0.00 O
ATOM 1202 H1 HOH A 401 6.328 5.725 12.765 1.00 0.00 H
ATOM 1203 H2 HOH A 401 6.851 6.979 12.099 1.00 0.00 H
ATOM 1204 O HOH A 402 13.888 24.363 18.797 1.00 0.00 O
ATOM 1205 H1 HOH A 402 13.808 24.383 17.843 1.00 0.00 H
ATOM 1206 H2 HOH A 402 14.110 23.455 19.000 1.00 0.00 H
ATOM 1207 O HOH A 403 6.011 18.713 21.437 1.00 0.00 O
ATOM 1208 H1 HOH A 403 6.156 18.766 20.493 1.00 0.00 H
ATOM 1209 H2 HOH A 403 6.431 19.497 21.789 1.00 0.00 H
ATOM 1210 O HOH A 404 5.099 14.553 24.059 1.00 0.00 O
ATOM 1211 H1 HOH A 404 5.257 14.713 24.989 1.00 0.00 H
ATOM 1212 H2 HOH A 404 4.721 13.674 24.026 1.00 0.00 H
ATOM 1213 O HOH A 405 10.609 18.570 14.791 1.00 0.00 O
ATOM 1214 H1 HOH A 405 10.380 19.397 15.215 1.00 0.00 H
ATOM 1215 H2 HOH A 405 10.525 18.749 13.854 1.00 0.00 H
ATOM 1216 O HOH A 406 20.360 13.384 19.632 1.00 0.00 O
ATOM 1217 H1 HOH A 406 21.281 13.568 19.816 1.00 0.00 H
ATOM 1218 H2 HOH A 406 19.993 14.228 19.372 1.00 0.00 H
ATOM 1219 O HOH A 407 8.389 16.970 5.297 1.00 0.00 O
ATOM 1220 H1 HOH A 407 8.163 16.418 4.549 1.00 0.00 H
ATOM 1221 H2 HOH A 407 8.672 17.797 4.908 1.00 0.00 H
ATOM 1222 O HOH A 408 8.919 0.579 11.774 1.00 0.00 O
ATOM 1223 H1 HOH A 408 8.811 -0.201 12.318 1.00 0.00 H
ATOM 1224 H2 HOH A 408 8.580 0.323 10.917 1.00 0.00 H
ATOM 1225 O HOH A 409 9.251 0.821 14.740 1.00 0.00 O
ATOM 1226 H1 HOH A 409 9.263 1.224 13.872 1.00 0.00 H
ATOM 1227 H2 HOH A 409 8.414 0.357 14.778 1.00 0.00 H
ATOM 1228 O HOH A 410 15.442 22.691 10.415 1.00 0.00 O
ATOM 1229 H1 HOH A 410 14.926 23.393 10.019 1.00 0.00 H
ATOM 1230 H2 HOH A 410 16.069 23.143 10.980 1.00 0.00 H
ATOM 1231 O HOH A 411 8.659 17.550 11.932 1.00 0.00 O
ATOM 1232 H1 HOH A 411 7.755 17.743 12.178 1.00 0.00 H
ATOM 1233 H2 HOH A 411 8.651 16.622 11.693 1.00 0.00 H
ATOM 1234 Na NA A 412 15.020 19.534 10.883 1.00 0.00 Na
ATOM 1235 Du1 NA A 412 15.629 20.265 10.993 1.00 0.00 H
ATOM 1236 Du2 NA A 412 14.660 19.652 10.004 1.00 0.00 H
ATOM 1237 O HOH A 413 7.113 6.700 17.361 1.00 0.00 O
ATOM 1238 H1 HOH A 413 6.927 6.061 16.673 1.00 0.00 H
ATOM 1239 H2 HOH A 413 7.521 7.435 16.902 1.00 0.00 H
ATOM 1240 O HOH A 414 9.703 19.971 10.846 1.00 0.00 O
ATOM 1241 H1 HOH A 414 10.356 19.766 10.177 1.00 0.00 H
ATOM 1242 H2 HOH A 414 9.268 19.137 11.021 1.00 0.00 H
ATOM 1243 O HOH A 415 14.247 17.233 16.814 1.00 0.00 O
ATOM 1244 H1 HOH A 415 14.071 16.748 16.007 1.00 0.00 H
ATOM 1245 H2 HOH A 415 13.968 16.642 17.514 1.00 0.00 H
ATOM 1246 O HOH A 416 11.740 10.998 5.760 1.00 0.00 O
ATOM 1247 H1 HOH A 416 11.623 10.382 6.483 1.00 0.00 H
ATOM 1248 H2 HOH A 416 12.645 11.299 5.845 1.00 0.00 H
ATOM 1249 O HOH A 417 11.719 6.118 14.109 1.00 0.00 O
ATOM 1250 H1 HOH A 417 12.490 6.617 13.839 1.00 0.00 H
ATOM 1251 H2 HOH A 417 12.072 5.391 14.622 1.00 0.00 H
ATOM 1252 O HOH A 418 5.117 18.488 9.208 1.00 0.00 O
ATOM 1253 H1 HOH A 418 5.298 17.573 9.421 1.00 0.00 H
ATOM 1254 H2 HOH A 418 5.932 18.811 8.824 1.00 0.00 H
ATOM 1255 O HOH A 419 7.562 19.002 8.120 1.00 0.00 O
ATOM 1256 H1 HOH A 419 7.710 18.057 8.079 1.00 0.00 H
ATOM 1257 H2 HOH A 419 8.430 19.386 7.992 1.00 0.00 H
ATOM 1258 O HOH A 420 5.401 20.009 11.575 1.00 0.00 O
ATOM 1259 H1 HOH A 420 5.616 19.078 11.519 1.00 0.00 H
ATOM 1260 H2 HOH A 420 4.642 20.045 12.157 1.00 0.00 H
ATOM 1261 O HOH A 421 10.831 17.786 17.222 1.00 0.00 O
ATOM 1262 H1 HOH A 421 10.906 17.650 16.277 1.00 0.00 H
ATOM 1263 H2 HOH A 421 11.660 17.464 17.576 1.00 0.00 H
ATOM 1264 O HOH A 422 22.437 24.345 4.563 1.00 0.00 O
ATOM 1265 H1 HOH A 422 22.269 23.548 5.064 1.00 0.00 H
ATOM 1266 H2 HOH A 422 22.766 24.034 3.720 1.00 0.00 H
ATOM 1267 O HOH A 423 14.812 3.437 12.268 1.00 0.00 O
ATOM 1268 H1 HOH A 423 14.190 2.887 11.792 1.00 0.00 H
ATOM 1269 H2 HOH A 423 15.672 3.108 12.008 1.00 0.00 H
ATOM 1270 O HOH A 424 7.492 21.803 10.877 1.00 0.00 O
ATOM 1271 H1 HOH A 424 8.342 21.391 10.721 1.00 0.00 H
ATOM 1272 H2 HOH A 424 6.877 21.072 10.933 1.00 0.00 H
ATOM 1273 O HOH A 425 11.110 0.251 1.714 1.00 0.00 O
ATOM 1274 H1 HOH A 425 10.643 0.006 0.915 1.00 0.00 H
ATOM 1275 H2 HOH A 425 11.366 1.162 1.573 1.00 0.00 H
ATOM 1276 O HOH A 426 10.615 19.514 8.224 1.00 0.00 O
ATOM 1277 H1 HOH A 426 10.812 20.350 7.800 1.00 0.00 H
ATOM 1278 H2 HOH A 426 10.804 18.856 7.555 1.00 0.00 H
ATOM 1279 O HOH A 427 8.712 16.851 22.679 1.00 0.00 O
ATOM 1280 H1 HOH A 427 9.638 16.851 22.920 1.00 0.00 H
ATOM 1281 H2 HOH A 427 8.499 17.774 22.542 1.00 0.00 H
ATOM 1282 Cl CL A 428 17.734 23.962 20.064 1.00 0.00 Cl
ATOM 1283 Du1 CL A 428 16.986 23.442 20.489 1.00 0.00 H
ATOM 1284 Du2 CL A 428 18.174 0.059 20.352 1.00 0.00 H
ATOM 1285 Na NA A 429 18.649 18.562 0.529 1.00 0.00 Na
ATOM 1286 Du1 NA A 429 18.951 18.330 0.229 1.00 0.00 H
ATOM 1287 Du2 NA A 429 18.227 19.585 0.357 1.00 0.00 H
ATOM 1288 O HOH A 430 12.969 22.222 1.417 1.00 0.00 O
ATOM 1289 H1 HOH A 430 12.645 22.369 2.306 1.00 0.00 H
ATOM 1290 H2 HOH A 430 12.218 21.863 0.944 1.00 0.00 H
ATOM 1291 O HOH A 431 9.446 1.517 3.639 1.00 0.00 O
ATOM 1292 H1 HOH A 431 9.864 0.839 3.107 1.00 0.00 H
ATOM 1293 H2 HOH A 431 10.035 1.633 4.385 1.00 0.00 H
ATOM 1294 O HOH A 432 15.734 3.504 5.117 1.00 0.00 O
ATOM 1295 H1 HOH A 432 15.771 4.437 5.330 1.00 0.00 H
ATOM 1296 H2 HOH A 432 14.798 3.308 5.060 1.00 0.00 H
ATOM 1297 O HOH A 433 11.499 16.167 8.669 1.00 0.00 O
ATOM 1298 H1 HOH A 433 11.523 17.117 8.780 1.00 0.00 H
ATOM 1299 H2 HOH A 433 11.912 15.822 9.460 1.00 0.00 H
ATOM 1300 O HOH A 434 1.158 18.965 3.224 1.00 0.00 O
ATOM 1301 H1 HOH A 434 1.332 19.488 2.441 1.00 0.00 H
ATOM 1302 H2 HOH A 434 1.229 19.587 3.948 1.00 0.00 H
ATOM 1303 O HOH A 435 16.378 1.828 7.499 1.00 0.00 O
ATOM 1304 H1 HOH A 435 15.915 2.599 7.828 1.00 0.00 H
ATOM 1305 H2 HOH A 435 16.685 2.086 6.630 1.00 0.00 H
ATOM 1306 O HOH A 436 6.838 21.557 7.526 1.00 0.00 O
ATOM 1307 H1 HOH A 436 6.194 22.144 7.922 1.00 0.00 H
ATOM 1308 H2 HOH A 436 6.708 20.721 7.974 1.00 0.00 H
ATOM 1309 O HOH A 437 4.638 14.679 1.728 1.00 0.00 O
ATOM 1310 H1 HOH A 437 4.995 14.458 2.588 1.00 0.00 H
ATOM 1311 H2 HOH A 437 4.398 15.603 1.798 1.00 0.00 H
ATOM 1312 O HOH A 438 18.576 16.109 11.348 1.00 0.00 O
ATOM 1313 H1 HOH A 438 19.514 16.253 11.476 1.00 0.00 H
ATOM 1314 H2 HOH A 438 18.225 16.011 12.232 1.00 0.00 H
ATOM 1315 O HOH A 439 13.145 1.702 11.007 1.00 0.00 O
ATOM 1316 H1 HOH A 439 12.494 1.103 11.375 1.00 0.00 H
ATOM 1317 H2 HOH A 439 13.722 1.141 10.490 1.00 0.00 H
ATOM 1318 O HOH A 440 14.606 0.154 9.164 1.00 0.00 O
ATOM 1319 H1 HOH A 440 15.410 0.300 8.665 1.00 0.00 H
ATOM 1320 H2 HOH A 440 14.061 -0.384 8.589 1.00 0.00 H
ATOM 1321 O HOH A 441 17.224 20.648 12.888 1.00 0.00 O
ATOM 1322 H1 HOH A 441 17.011 21.581 12.916 1.00 0.00 H
ATOM 1323 H2 HOH A 441 18.098 20.612 12.500 1.00 0.00 H
ATOM 1324 O HOH A 442 16.066 17.810 2.283 1.00 0.00 O
ATOM 1325 H1 HOH A 442 16.456 18.655 2.508 1.00 0.00 H
ATOM 1326 H2 HOH A 442 15.206 17.823 2.704 1.00 0.00 H
ATOM 1327 O HOH A 443 1.877 21.102 7.936 1.00 0.00 O
ATOM 1328 H1 HOH A 443 2.093 22.019 7.767 1.00 0.00 H
ATOM 1329 H2 HOH A 443 1.981 20.671 7.087 1.00 0.00 H
ATOM 1330 O HOH A 444 7.181 4.469 9.180 1.00 0.00 O
ATOM 1331 H1 HOH A 444 7.522 4.718 10.038 1.00 0.00 H
ATOM 1332 H2 HOH A 444 6.999 5.301 8.743 1.00 0.00 H
ATOM 1333 O HOH A 445 14.167 17.093 4.900 1.00 0.00 O
ATOM 1334 H1 HOH A 445 14.096 16.367 4.280 1.00 0.00 H
ATOM 1335 H2 HOH A 445 13.315 17.527 4.859 1.00 0.00 H
ATOM 1336 O HOH A 446 16.282 15.789 18.096 1.00 0.00 O
ATOM 1337 H1 HOH A 446 17.212 16.006 18.042 1.00 0.00 H
ATOM 1338 H2 HOH A 446 15.853 16.430 17.528 1.00 0.00 H
ATOM 1339 O HOH A 447 9.780 22.899 9.308 1.00 0.00 O
ATOM 1340 H1 HOH A 447 9.350 23.671 8.940 1.00 0.00 H
ATOM 1341 H2 HOH A 447 9.060 22.330 9.579 1.00 0.00 H
ATOM 1342 O HOH A 448 11.880 2.841 0.934 1.00 0.00 O
ATOM 1343 H1 HOH A 448 11.353 3.589 0.654 1.00 0.00 H
ATOM 1344 H2 HOH A 448 12.343 3.151 1.712 1.00 0.00 H
ATOM 1345 O HOH A 449 10.029 3.009 16.652 1.00 0.00 O
ATOM 1346 H1 HOH A 449 9.627 3.721 16.154 1.00 0.00 H
ATOM 1347 H2 HOH A 449 9.919 2.236 16.098 1.00 0.00 H
ATOM 1348 O HOH A 450 7.021 12.614 4.887 1.00 0.00 O
ATOM 1349 H1 HOH A 450 7.268 12.465 3.975 1.00 0.00 H
ATOM 1350 H2 HOH A 450 6.148 13.003 4.840 1.00 0.00 H
ATOM 1351 O HOH A 451 7.240 11.379 0.894 1.00 0.00 O
ATOM 1352 H1 HOH A 451 7.881 11.379 0.183 1.00 0.00 H
ATOM 1353 H2 HOH A 451 7.751 11.172 1.677 1.00 0.00 H
ATOM 1354 O HOH A 452 3.645 15.059 19.516 1.00 0.00 O
ATOM 1355 H1 HOH A 452 3.926 14.192 19.224 1.00 0.00 H
ATOM 1356 H2 HOH A 452 4.389 15.397 20.015 1.00 0.00 H
ATOM 1357 O HOH A 453 5.366 16.133 21.427 1.00 0.00 O
ATOM 1358 H1 HOH A 453 5.526 17.046 21.667 1.00 0.00 H
ATOM 1359 H2 HOH A 453 5.243 15.683 22.263 1.00 0.00 H
ATOM 1360 O HOH A 454 7.870 11.657 15.447 1.00 0.00 O
ATOM 1361 H1 HOH A 454 7.273 12.403 15.485 1.00 0.00 H
ATOM 1362 H2 HOH A 454 8.097 11.485 16.361 1.00 0.00 H
ATOM 1363 O HOH A 455 9.402 12.931 6.717 1.00 0.00 O
ATOM 1364 H1 HOH A 455 9.782 12.406 6.012 1.00 0.00 H
ATOM 1365 H2 HOH A 455 8.561 13.228 6.369 1.00 0.00 H
ATOM 1366 O HOH A 456 8.614 14.599 17.312 1.00 0.00 O
ATOM 1367 H1 HOH A 456 8.557 15.190 18.063 1.00 0.00 H
ATOM 1368 H2 HOH A 456 9.249 15.013 16.728 1.00 0.00 H
ATOM 1369 O HOH A 457 9.447 22.635 3.655 1.00 0.00 O
ATOM 1370 H1 HOH A 457 9.637 22.668 2.718 1.00 0.00 H
ATOM 1371 H2 HOH A 457 10.304 22.535 4.070 1.00 0.00 H
ATOM 1372 O HOH A 458 4.046 5.672 0.838 1.00 0.00 O
ATOM 1373 H1 HOH A 458 4.281 5.298 -0.011 1.00 0.00 H
ATOM 1374 H2 HOH A 458 4.854 6.079 1.153 1.00 0.00 H
ATOM 1375 O HOH A 459 13.626 6.012 7.571 1.00 0.00 O
ATOM 1376 H1 HOH A 459 12.831 5.976 7.039 1.00 0.00 H
ATOM 1377 H2 HOH A 459 13.738 5.118 7.896 1.00 0.00 H
ATOM 1378 O HOH A 460 5.057 7.061 19.430 1.00 0.00 O
ATOM 1379 H1 HOH A 460 4.148 6.777 19.329 1.00 0.00 H
ATOM 1380 H2 HOH A 460 5.416 7.033 18.543 1.00 0.00 H
ATOM 1381 O HOH A 461 7.487 10.931 17.991 1.00 0.00 O
ATOM 1382 H1 HOH A 461 6.856 10.243 18.202 1.00 0.00 H
ATOM 1383 H2 HOH A 461 8.272 10.698 18.486 1.00 0.00 H
ATOM 1384 O HOH A 462 10.383 9.146 0.967 1.00 0.00 O
ATOM 1385 H1 HOH A 462 10.053 9.264 0.076 1.00 0.00 H
ATOM 1386 H2 HOH A 462 11.134 8.562 0.869 1.00 0.00 H
ATOM 1387 O HOH A 463 10.083 10.670 18.891 1.00 0.00 O
ATOM 1388 H1 HOH A 463 10.032 9.736 19.098 1.00 0.00 H
ATOM 1389 H2 HOH A 463 10.941 10.779 18.481 1.00 0.00 H
ATOM 1390 O HOH A 464 15.112 10.759 9.162 1.00 0.00 O
ATOM 1391 H1 HOH A 464 15.103 11.147 8.287 1.00 0.00 H
ATOM 1392 H2 HOH A 464 15.378 11.475 9.739 1.00 0.00 H
ATOM 1393 O HOH A 465 8.928 5.145 21.558 1.00 0.00 O
ATOM 1394 H1 HOH A 465 8.094 5.612 21.508 1.00 0.00 H
ATOM 1395 H2 HOH A 465 9.126 4.910 20.651 1.00 0.00 H
ATOM 1396 O HOH A 466 8.875 8.856 23.314 1.00 0.00 O
ATOM 1397 H1 HOH A 466 7.944 8.865 23.535 1.00 0.00 H
ATOM 1398 H2 HOH A 466 8.919 8.392 22.478 1.00 0.00 H
ATOM 1399 O HOH A 467 10.100 6.902 4.944 1.00 0.00 O
ATOM 1400 H1 HOH A 467 9.548 7.542 4.494 1.00 0.00 H
ATOM 1401 H2 HOH A 467 10.638 7.425 5.539 1.00 0.00 H
ATOM 1402 O HOH A 468 7.215 9.011 20.073 1.00 0.00 O
ATOM 1403 H1 HOH A 468 6.556 8.437 19.681 1.00 0.00 H
ATOM 1404 H2 HOH A 468 7.879 8.414 20.418 1.00 0.00 H
ATOM 1405 O HOH A 469 11.001 5.671 23.030 1.00 0.00 O
ATOM 1406 H1 HOH A 469 11.544 4.887 22.949 1.00 0.00 H
ATOM 1407 H2 HOH A 469 10.157 5.419 22.655 1.00 0.00 H
ATOM 1408 O HOH A 470 4.570 10.284 5.207 1.00 0.00 O
ATOM 1409 H1 HOH A 470 4.331 9.570 4.616 1.00 0.00 H
ATOM 1410 H2 HOH A 470 4.253 11.074 4.770 1.00 0.00 H
ATOM 1411 O HOH A 471 5.687 23.846 5.706 1.00 0.00 O
ATOM 1412 H1 HOH A 471 5.766 23.657 6.641 1.00 0.00 H
ATOM 1413 H2 HOH A 471 6.578 24.057 5.427 1.00 0.00 H
ATOM 1414 O HOH A 472 24.190 16.703 3.104 1.00 0.00 O
ATOM 1415 H1 HOH A 472 23.462 16.844 3.709 1.00 0.00 H
ATOM 1416 H2 HOH A 472 24.812 17.401 3.311 1.00 0.00 H
ATOM 1417 Cl CL A 473 13.542 3.196 8.301 1.00 0.00 Cl
ATOM 1418 Du1 CL A 473 13.984 2.753 9.025 1.00 0.00 H
ATOM 1419 Du2 CL A 473 12.610 3.107 8.498 1.00 0.00 H
ATOM 1420 O HOH A 474 19.636 11.112 4.993 1.00 0.00 O
ATOM 1421 H1 HOH A 474 19.799 11.986 4.639 1.00 0.00 H
ATOM 1422 H2 HOH A 474 20.153 10.528 4.438 1.00 0.00 H
ATOM 1423 O HOH A 475 17.176 8.195 7.837 1.00 0.00 O
ATOM 1424 H1 HOH A 475 17.749 8.899 7.533 1.00 0.00 H
ATOM 1425 H2 HOH A 475 17.274 8.201 8.789 1.00 0.00 H
ATOM 1426 O HOH A 476 2.995 10.998 15.536 1.00 0.00 O
ATOM 1427 H1 HOH A 476 3.773 10.948 14.981 1.00 0.00 H
ATOM 1428 H2 HOH A 476 2.712 10.089 15.636 1.00 0.00 H
ATOM 1429 O HOH A 477 3.591 16.922 3.184 1.00 0.00 O
ATOM 1430 H1 HOH A 477 3.849 16.904 4.106 1.00 0.00 H
ATOM 1431 H2 HOH A 477 3.153 17.766 3.074 1.00 0.00 H
ATOM 1432 O HOH A 478 9.371 7.703 20.863 1.00 0.00 O
ATOM 1433 H1 HOH A 478 9.453 6.819 21.221 1.00 0.00 H
ATOM 1434 H2 HOH A 478 9.967 7.715 20.114 1.00 0.00 H
ATOM 1435 O HOH A 479 6.033 8.393 23.782 1.00 0.00 O
ATOM 1436 H1 HOH A 479 5.573 7.936 23.078 1.00 0.00 H
ATOM 1437 H2 HOH A 479 5.513 9.182 23.935 1.00 0.00 H
ATOM 1438 O HOH A 480 12.617 12.712 18.570 1.00 0.00 O
ATOM 1439 H1 HOH A 480 12.769 12.622 17.629 1.00 0.00 H
ATOM 1440 H2 HOH A 480 13.318 12.202 18.976 1.00 0.00 H
ATOM 1441 O HOH A 481 5.350 14.018 14.406 1.00 0.00 O
ATOM 1442 H1 HOH A 481 5.578 14.187 15.320 1.00 0.00 H
ATOM 1443 H2 HOH A 481 5.952 13.325 14.133 1.00 0.00 H
ATOM 1444 O HOH A 482 8.755 8.907 15.732 1.00 0.00 O
ATOM 1445 H1 HOH A 482 9.598 9.198 16.081 1.00 0.00 H
ATOM 1446 H2 HOH A 482 8.439 9.649 15.218 1.00 0.00 H
ATOM 1447 O HOH A 483 11.816 6.447 2.900 1.00 0.00 O
ATOM 1448 H1 HOH A 483 11.622 5.514 2.987 1.00 0.00 H
ATOM 1449 H2 HOH A 483 11.453 6.843 3.692 1.00 0.00 H
ATOM 1450 O HOH A 484 13.020 10.448 20.884 1.00 0.00 O
ATOM 1451 H1 HOH A 484 12.375 10.798 20.270 1.00 0.00 H
ATOM 1452 H2 HOH A 484 12.626 10.578 21.746 1.00 0.00 H
ATOM 1453 O HOH A 485 5.055 8.367 15.683 1.00 0.00 O
ATOM 1454 H1 HOH A 485 4.844 7.439 15.786 1.00 0.00 H
ATOM 1455 H2 HOH A 485 5.748 8.384 15.023 1.00 0.00 H
ATOM 1456 O HOH A 486 6.622 9.920 6.878 1.00 0.00 O
ATOM 1457 H1 HOH A 486 6.069 9.731 7.636 1.00 0.00 H
ATOM 1458 H2 HOH A 486 6.014 10.235 6.210 1.00 0.00 H
ATOM 1459 O HOH A 487 9.928 10.333 11.825 1.00 0.00 O
ATOM 1460 H1 HOH A 487 10.791 10.746 11.822 1.00 0.00 H
ATOM 1461 H2 HOH A 487 9.455 10.759 11.110 1.00 0.00 H
ATOM 1462 O HOH A 488 8.163 8.014 11.714 1.00 0.00 O
ATOM 1463 H1 HOH A 488 8.841 8.427 12.249 1.00 0.00 H
ATOM 1464 H2 HOH A 488 8.519 8.025 10.826 1.00 0.00 H
ATOM 1465 O HOH A 489 16.326 15.051 14.184 1.00 0.00 O
ATOM 1466 H1 HOH A 489 15.923 15.207 13.330 1.00 0.00 H
ATOM 1467 H2 HOH A 489 15.717 14.465 14.633 1.00 0.00 H
ATOM 1468 O HOH A 490 8.296 16.341 7.811 1.00 0.00 O
ATOM 1469 H1 HOH A 490 8.095 16.462 6.883 1.00 0.00 H
ATOM 1470 H2 HOH A 490 9.247 16.434 7.865 1.00 0.00 H
ATOM 1471 O HOH A 491 11.032 12.076 9.435 1.00 0.00 O
ATOM 1472 H1 HOH A 491 10.212 11.795 9.028 1.00 0.00 H
ATOM 1473 H2 HOH A 491 11.461 12.610 8.767 1.00 0.00 H
ATOM 1474 O HOH A 492 8.745 10.808 8.510 1.00 0.00 O
ATOM 1475 H1 HOH A 492 8.063 10.697 7.847 1.00 0.00 H
ATOM 1476 H2 HOH A 492 8.324 11.312 9.206 1.00 0.00 H
ATOM 1477 O HOH A 493 15.227 8.634 13.018 1.00 0.00 O
ATOM 1478 H1 HOH A 493 14.439 8.971 13.443 1.00 0.00 H
ATOM 1479 H2 HOH A 493 15.068 8.760 12.082 1.00 0.00 H
ATOM 1480 O HOH A 494 11.441 14.219 10.974 1.00 0.00 O
ATOM 1481 H1 HOH A 494 10.802 14.919 10.838 1.00 0.00 H
ATOM 1482 H2 HOH A 494 11.242 13.577 10.293 1.00 0.00 H
ATOM 1483 O HOH A 495 10.996 7.911 18.717 1.00 0.00 O
ATOM 1484 H1 HOH A 495 11.881 7.796 19.063 1.00 0.00 H
ATOM 1485 H2 HOH A 495 11.124 8.311 17.857 1.00 0.00 H
ATOM 1486 O HOH A 496 8.534 9.376 4.836 1.00 0.00 O
ATOM 1487 H1 HOH A 496 7.905 9.613 5.518 1.00 0.00 H
ATOM 1488 H2 HOH A 496 8.927 10.208 4.573 1.00 0.00 H
ATOM 1489 O HOH A 497 17.479 7.705 10.794 1.00 0.00 O
ATOM 1490 H1 HOH A 497 18.168 8.111 11.320 1.00 0.00 H
ATOM 1491 H2 HOH A 497 17.033 7.112 11.400 1.00 0.00 H
ATOM 1492 O HOH A 498 9.926 12.781 12.698 1.00 0.00 O
ATOM 1493 H1 HOH A 498 10.169 12.531 13.589 1.00 0.00 H
ATOM 1494 H2 HOH A 498 10.756 13.005 12.277 1.00 0.00 H
ATOM 1495 O HOH A 499 14.629 15.005 7.169 1.00 0.00 O
ATOM 1496 H1 HOH A 499 14.503 15.406 6.309 1.00 0.00 H
ATOM 1497 H2 HOH A 499 13.841 14.480 7.307 1.00 0.00 H
ATOM 1498 O HOH A 500 7.761 11.753 10.736 1.00 0.00 O
ATOM 1499 H1 HOH A 500 8.143 12.627 10.665 1.00 0.00 H
ATOM 1500 H2 HOH A 500 8.039 11.438 11.596 1.00 0.00 H
ATOM 1501 O HOH A 501 13.381 18.728 13.486 1.00 0.00 O
ATOM 1502 H1 HOH A 501 13.864 18.834 12.666 1.00 0.00 H
ATOM 1503 H2 HOH A 501 14.059 18.684 14.160 1.00 0.00 H
TER 1504 HOH A 501
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