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"openmmapi/include/OpenMMException.h" did not exist on "0e879806cdd38e58b04481ecf7fcd93c44c7dc27"
Commit 76f7acf7 authored by Nate Stanley's avatar Nate Stanley
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Merge branch 'master' into update_ug

parents 4fd6934b c3847685
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wrappers/python/simtk/openmm/app/pdbfile.py
View file @ 76f7acf7
...@@ -59,7 +59,7 @@ class PDBFile(object): ...@@ -59,7 +59,7 @@ class PDBFile(object):
_residueNameReplacements = {} _residueNameReplacements = {}
_atomNameReplacements = {} _atomNameReplacements = {}
def __init__(self, file): def __init__(self, file, extraParticleIdentifier='EP'):
"""Load a PDB file. """Load a PDB file.
The atom positions and Topology can be retrieved by calling getPositions() and getTopology(). The atom positions and Topology can be retrieved by calling getPositions() and getTopology().
...@@ -68,7 +68,17 @@ class PDBFile(object): ...@@ -68,7 +68,17 @@ class PDBFile(object):
---------- ----------
file : string file : string
the name of the file to load the name of the file to load
extraParticleIdentifier : string='EP'
if this value appears in the element column for an ATOM record, the Atom's element will be set to None to mark it as an extra particle
""" """
metalElements = ['Al','As','Ba','Ca','Cd','Ce','Co','Cs','Cu','Dy','Fe','Gd','Hg','Ho','In','Ir','K','Li','Mg',
'Mn','Mo','Na','Ni','Pb','Pd','Pt','Rb','Rh','Sm','Sr','Te','Tl','V','W','Yb','Zn']
standardResidues = ['ALA', 'ASN', 'CYS', 'GLU', 'HIS', 'LEU', 'MET', 'PRO', 'THR', 'TYR',
'ARG', 'ASP', 'GLN', 'GLY', 'ILE', 'LYS', 'PHE', 'SER', 'TRP', 'VAL',
'A', 'G', 'C', 'U', 'I', 'DA', 'DG', 'DC', 'DT', 'DI', 'HOH']
top = Topology() top = Topology()
## The Topology read from the PDB file ## The Topology read from the PDB file
self.topology = top self.topology = top
...@@ -83,7 +93,7 @@ class PDBFile(object): ...@@ -83,7 +93,7 @@ class PDBFile(object):
if isinstance(file, str): if isinstance(file, str):
inputfile = open(file) inputfile = open(file)
own_handle = True own_handle = True
pdb = PdbStructure(inputfile, load_all_models=True) pdb = PdbStructure(inputfile, load_all_models=True, extraParticleIdentifier=extraParticleIdentifier)
if own_handle: if own_handle:
inputfile.close() inputfile.close()
PDBFile._loadNameReplacementTables() PDBFile._loadNameReplacementTables()
...@@ -108,7 +118,9 @@ class PDBFile(object): ...@@ -108,7 +118,9 @@ class PDBFile(object):
atomName = atomReplacements[atomName] atomName = atomReplacements[atomName]
atomName = atomName.strip() atomName = atomName.strip()
element = atom.element element = atom.element
if element is None: if element == 'EP':
element = None
elif element is None:
# Try to guess the element. # Try to guess the element.
upper = atomName.upper() upper = atomName.upper()
...@@ -151,14 +163,22 @@ class PDBFile(object): ...@@ -151,14 +163,22 @@ class PDBFile(object):
self.topology.createDisulfideBonds(self.positions) self.topology.createDisulfideBonds(self.positions)
self._numpyPositions = None self._numpyPositions = None
# Add bonds based on CONECT records. # Add bonds based on CONECT records. Bonds between metals of elements specified in metalElements and residues in standardResidues are not added.
connectBonds = [] connectBonds = []
for connect in pdb.models[0].connects: for connect in pdb.models[-1].connects:
i = connect[0] i = connect[0]
for j in connect[1:]: for j in connect[1:]:
if i in atomByNumber and j in atomByNumber: if i in atomByNumber and j in atomByNumber:
connectBonds.append((atomByNumber[i], atomByNumber[j])) if atomByNumber[i].element is not None and atomByNumber[j].element is not None:
if atomByNumber[i].element.symbol not in metalElements and atomByNumber[j].element.symbol not in metalElements:
connectBonds.append((atomByNumber[i], atomByNumber[j]))
elif atomByNumber[i].element.symbol in metalElements and atomByNumber[j].residue.name not in standardResidues:
connectBonds.append((atomByNumber[i], atomByNumber[j]))
elif atomByNumber[j].element.symbol in metalElements and atomByNumber[i].residue.name not in standardResidues:
connectBonds.append((atomByNumber[i], atomByNumber[j]))
else:
connectBonds.append((atomByNumber[i], atomByNumber[j]))
if len(connectBonds) > 0: if len(connectBonds) > 0:
# Only add bonds that don't already exist. # Only add bonds that don't already exist.
existingBonds = set(top.bonds()) existingBonds = set(top.bonds())
...@@ -237,7 +257,7 @@ class PDBFile(object): ...@@ -237,7 +257,7 @@ class PDBFile(object):
map[atom.attrib[id]] = name map[atom.attrib[id]] = name
@staticmethod @staticmethod
def writeFile(topology, positions, file=sys.stdout, keepIds=False): def writeFile(topology, positions, file=sys.stdout, keepIds=False, extraParticleIdentifier=' '):
"""Write a PDB file containing a single model. """Write a PDB file containing a single model.
Parameters Parameters
...@@ -253,9 +273,11 @@ class PDBFile(object): ...@@ -253,9 +273,11 @@ class PDBFile(object):
rather than generating new ones. Warning: It is up to the caller to rather than generating new ones. Warning: It is up to the caller to
make sure these are valid IDs that satisfy the requirements of the make sure these are valid IDs that satisfy the requirements of the
PDB format. Otherwise, the output file will be invalid. PDB format. Otherwise, the output file will be invalid.
extraParticleIdentifier : string=' '
String to write in the element column of the ATOM records for atoms whose element is None (extra particles)
""" """
PDBFile.writeHeader(topology, file) PDBFile.writeHeader(topology, file)
PDBFile.writeModel(topology, positions, file, keepIds=keepIds) PDBFile.writeModel(topology, positions, file, keepIds=keepIds, extraParticleIdentifier=extraParticleIdentifier)
PDBFile.writeFooter(topology, file) PDBFile.writeFooter(topology, file)
@staticmethod @staticmethod
...@@ -278,7 +300,7 @@ class PDBFile(object): ...@@ -278,7 +300,7 @@ class PDBFile(object):
a*10, b*10, c*10, alpha*RAD_TO_DEG, beta*RAD_TO_DEG, gamma*RAD_TO_DEG), file=file) a*10, b*10, c*10, alpha*RAD_TO_DEG, beta*RAD_TO_DEG, gamma*RAD_TO_DEG), file=file)
@staticmethod @staticmethod
def writeModel(topology, positions, file=sys.stdout, modelIndex=None, keepIds=False): def writeModel(topology, positions, file=sys.stdout, modelIndex=None, keepIds=False, extraParticleIdentifier=' '):
"""Write out a model to a PDB file. """Write out a model to a PDB file.
Parameters Parameters
...@@ -297,6 +319,8 @@ class PDBFile(object): ...@@ -297,6 +319,8 @@ class PDBFile(object):
rather than generating new ones. Warning: It is up to the caller to rather than generating new ones. Warning: It is up to the caller to
make sure these are valid IDs that satisfy the requirements of the make sure these are valid IDs that satisfy the requirements of the
PDB format. Otherwise, the output file will be invalid. PDB format. Otherwise, the output file will be invalid.
extraParticleIdentifier : string=' '
String to write in the element column of the ATOM records for atoms whose element is None (extra particles)
""" """
if len(list(topology.atoms())) != len(positions): if len(list(topology.atoms())) != len(positions):
...@@ -327,17 +351,17 @@ class PDBFile(object): ...@@ -327,17 +351,17 @@ class PDBFile(object):
else: else:
resId = "%4d" % ((resIndex+1)%10000) resId = "%4d" % ((resIndex+1)%10000)
for atom in res.atoms(): for atom in res.atoms():
if len(atom.name) < 4 and atom.name[:1].isalpha() and (atom.element is None or len(atom.element.symbol) < 2): if atom.element is not None:
symbol = atom.element.symbol
else:
symbol = extraParticleIdentifier
if len(atom.name) < 4 and atom.name[:1].isalpha() and len(symbol) < 2:
atomName = ' '+atom.name atomName = ' '+atom.name
elif len(atom.name) > 4: elif len(atom.name) > 4:
atomName = atom.name[:4] atomName = atom.name[:4]
else: else:
atomName = atom.name atomName = atom.name
coords = positions[posIndex] coords = positions[posIndex]
if atom.element is not None:
symbol = atom.element.symbol
else:
symbol = ' '
line = "ATOM %5d %-4s %3s %s%4s %s%s%s 1.00 0.00 %2s " % ( line = "ATOM %5d %-4s %3s %s%4s %s%s%s 1.00 0.00 %2s " % (
atomIndex%100000, atomName, resName, chainName, resId, _format_83(coords[0]), atomIndex%100000, atomName, resName, chainName, resId, _format_83(coords[0]),
_format_83(coords[1]), _format_83(coords[2]), symbol) _format_83(coords[1]), _format_83(coords[2]), symbol)
......
wrappers/python/simtk/openmm/app/topology.py
View file @ 76f7acf7
...@@ -71,20 +71,17 @@ class Topology(object): ...@@ -71,20 +71,17 @@ class Topology(object):
def getNumAtoms(self): def getNumAtoms(self):
"""Return the number of atoms in the Topology. """Return the number of atoms in the Topology.
""" """
natom = self._numAtoms return self._numAtoms
return natom
def getNumResidues(self): def getNumResidues(self):
"""Return the number of residues in the Topology. """Return the number of residues in the Topology.
""" """
nres = self._numResidues return self._numResidues
return nres
def getNumChains(self): def getNumChains(self):
"""Return the number of chains in the Topology. """Return the number of chains in the Topology.
""" """
nchain = len(self._chains) return len(self._chains)
return nchain
def addChain(self, id=None): def addChain(self, id=None):
"""Create a new Chain and add it to the Topology. """Create a new Chain and add it to the Topology.
...@@ -371,6 +368,18 @@ class Residue(object): ...@@ -371,6 +368,18 @@ class Residue(object):
"""Iterate over all Atoms in the Residue.""" """Iterate over all Atoms in the Residue."""
return iter(self._atoms) return iter(self._atoms)
def bonds(self):
"""Iterate over all Bonds involving any atom in this residue."""
return ( bond for bond in self.chain.topology.bonds() if ((bond[0] in self._atoms) or (bond[1] in self._atoms)) )
def internal_bonds(self):
"""Iterate over all internal Bonds."""
return ( bond for bond in self.chain.topology.bonds() if ((bond[0] in self._atoms) and (bond[1] in self._atoms)) )
def external_bonds(self):
"""Iterate over all Bonds to external atoms."""
return ( bond for bond in self.chain.topology.bonds() if ((bond[0] in self._atoms) != (bond[1] in self._atoms)) )
def __len__(self): def __len__(self):
return len(self._atoms) return len(self._atoms)
......
wrappers/python/simtk/testInstallation.py
View file @ 76f7acf7
from __future__ import print_function from __future__ import print_function
from __future__ import absolute_import from __future__ import absolute_import
from functools import wraps
import os import os
import sys import sys
# First make sure OpenMM is installed. # First make sure OpenMM is installed.
class TestingError(Exception):
"""
An error is encountered when
"""
pass
try: try:
from simtk.openmm.app import * from simtk.openmm.app import *
from simtk.openmm import * from simtk.openmm import *
...@@ -21,24 +14,7 @@ except ImportError as err: ...@@ -21,24 +14,7 @@ except ImportError as err:
else: else:
simtk_import_failed = False simtk_import_failed = False
def error_converter(error_type):
""" Converts all exceptions to the given Exception type """
def wrapper(func):
@wraps(func)
def new_func(*args, **kwargs):
try:
func(*args, **kwargs)
except error_type:
# Pass the existing error through
raise
except BaseException as err:
raise TestingError('Problem with OpenMM installation '
'encountered. OpenMM will not work until the problem '
'has been fixed.\n\nError message: %s' % err.message)
return new_func
return wrapper
@error_converter(TestingError)
def run_tests(): def run_tests():
""" """
Runs a set of tests to determine which platforms are available and tests the Runs a set of tests to determine which platforms are available and tests the
...@@ -51,10 +27,7 @@ def run_tests(): ...@@ -51,10 +27,7 @@ def run_tests():
between them for a test system. If a problem is detected, TestingError is between them for a test system. If a problem is detected, TestingError is
raised. raised.
""" """
if simtk_import_failed:
raise TestingError('Failed to import OpenMM packages; OpenMM will not work.\n'
'Make sure OpenMM is installed and the library path is set correctly.'
'\n\nError message: %s' % simtk_import_error)
# Create a System for the tests. # Create a System for the tests.
data_dir = os.path.join(os.path.abspath(os.path.split(__file__)[0]), 'openmm', 'app', 'data') data_dir = os.path.join(os.path.abspath(os.path.split(__file__)[0]), 'openmm', 'app', 'data')
pdb = PDBFile(os.path.join(data_dir, 'test.pdb')) pdb = PDBFile(os.path.join(data_dir, 'test.pdb'))
...@@ -66,7 +39,7 @@ def run_tests(): ...@@ -66,7 +39,7 @@ def run_tests():
numPlatforms = Platform.getNumPlatforms() numPlatforms = Platform.getNumPlatforms()
print("There are", numPlatforms, "Platforms available:") print("There are", numPlatforms, "Platforms available:")
print() print()
forces = [None]*numPlatforms forces = [None] * numPlatforms
platformErrors = {} platformErrors = {}
for i in range(numPlatforms): for i in range(numPlatforms):
platform = Platform.getPlatform(i) platform = Platform.getPlatform(i)
...@@ -106,10 +79,25 @@ def run_tests(): ...@@ -106,10 +79,25 @@ def run_tests():
Platform.getPlatform(i).getName(), Platform.getPlatform(i).getName(),
sorted(errors)[len(errors)//2])) sorted(errors)[len(errors)//2]))
if __name__ == '__main__':
def main():
if simtk_import_failed:
print('Failed to import OpenMM packages; OpenMM will not work.\n'
'Make sure OpenMM is installed and the library path is set correctly.'
'\n\nError message: %s' % simtk_import_error,
file=sys.stderr)
sys.exit(1)
try: try:
run_tests() run_tests()
except TestingError as err: except Exception as err:
print(err.message) print('Problem with OpenMM installation '
'encountered. OpenMM will not work until the problem '
'has been fixed.\n\n',
file=sys.stderr)
print('Error message: %s' % str(err), file=sys.stderr)
sys.exit(1) sys.exit(1)
if __name__ == '__main__':
main()
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @ 76f7acf7
...@@ -247,6 +247,7 @@ UNITS = { ...@@ -247,6 +247,7 @@ UNITS = {
("AmoebaMultipoleForce", "getPmeBSplineOrder") : ( None,()), ("AmoebaMultipoleForce", "getPmeBSplineOrder") : ( None,()),
("AmoebaMultipoleForce", "getMutualInducedMaxIterations") : ( None, ()), ("AmoebaMultipoleForce", "getMutualInducedMaxIterations") : ( None, ()),
("AmoebaMultipoleForce", "getMutualInducedTargetEpsilon") : ( None, ()), ("AmoebaMultipoleForce", "getMutualInducedTargetEpsilon") : ( None, ()),
("AmoebaMultipoleForce", "getExtrapolationCoefficients") : ( None, ()),
("AmoebaMultipoleForce", "getEwaldErrorTolerance") : ( None, ()), ("AmoebaMultipoleForce", "getEwaldErrorTolerance") : ( None, ()),
("AmoebaMultipoleForce", "getPmeGridDimensions") : ( None,()), ("AmoebaMultipoleForce", "getPmeGridDimensions") : ( None,()),
......
wrappers/python/tests/TestAmberPrmtopFile.py
View file @ 76f7acf7
...@@ -296,6 +296,38 @@ class TestAmberPrmtopFile(unittest.TestCase): ...@@ -296,6 +296,38 @@ class TestAmberPrmtopFile(unittest.TestCase):
diff = norm(f1-f2) diff = norm(f1-f2)
self.assertTrue(diff < 0.1 or diff/norm(f1) < 1e-4) self.assertTrue(diff < 0.1 or diff/norm(f1) < 1e-4)
def testSwitchFunction(self):
""" Tests the switching function option in AmberPrmtopFile """
system = prmtop1.createSystem(nonbondedMethod=PME,
nonbondedCutoff=1*nanometer,
switchDistance=0.8*nanometer)
for force in system.getForces():
if isinstance(force, NonbondedForce):
self.assertTrue(force.getUseSwitchingFunction())
self.assertEqual(force.getSwitchingDistance(), 0.8*nanometer)
break
else:
assert False, 'Did not find expected nonbonded force!'
# Check error handling
system = prmtop1.createSystem(nonbondedMethod=PME,
nonbondedCutoff=1*nanometer)
for force in system.getForces():
if isinstance(force, NonbondedForce):
self.assertFalse(force.getUseSwitchingFunction())
break
else:
assert False, 'Did not find expected nonbonded force!'
self.assertRaises(ValueError, lambda:
prmtop1.createSystem(nonbondedMethod=PME,
nonbondedCutoff=1*nanometer, switchDistance=-1)
)
self.assertRaises(ValueError, lambda:
prmtop1.createSystem(nonbondedMethod=PME,
nonbondedCutoff=1*nanometer, switchDistance=1.2)
)
def test_with_dcd_reporter(self): def test_with_dcd_reporter(self):
"""Check that an amber simulation like the docs example works with a DCD reporter.""" """Check that an amber simulation like the docs example works with a DCD reporter."""
......
wrappers/python/tests/TestForceField.py
View file @ 76f7acf7
...@@ -13,9 +13,9 @@ else: ...@@ -13,9 +13,9 @@ else:
class TestForceField(unittest.TestCase): class TestForceField(unittest.TestCase):
"""Test the ForceField.createSystem() method.""" """Test the ForceField.createSystem() method."""
def setUp(self): 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. xml files.
""" """
...@@ -33,16 +33,16 @@ class TestForceField(unittest.TestCase): ...@@ -33,16 +33,16 @@ class TestForceField(unittest.TestCase):
def test_NonbondedMethod(self): def test_NonbondedMethod(self):
"""Test all five options for the nonbondedMethod parameter.""" """Test all five options for the nonbondedMethod parameter."""
methodMap = {NoCutoff:NonbondedForce.NoCutoff, methodMap = {NoCutoff:NonbondedForce.NoCutoff,
CutoffNonPeriodic:NonbondedForce.CutoffNonPeriodic, CutoffNonPeriodic:NonbondedForce.CutoffNonPeriodic,
CutoffPeriodic:NonbondedForce.CutoffPeriodic, CutoffPeriodic:NonbondedForce.CutoffPeriodic,
Ewald:NonbondedForce.Ewald, PME: NonbondedForce.PME} Ewald:NonbondedForce.Ewald, PME: NonbondedForce.PME}
for method in methodMap: for method in methodMap:
system = self.forcefield1.createSystem(self.pdb1.topology, system = self.forcefield1.createSystem(self.pdb1.topology,
nonbondedMethod=method) nonbondedMethod=method)
forces = system.getForces() forces = system.getForces()
self.assertTrue(any(isinstance(f, NonbondedForce) and self.assertTrue(any(isinstance(f, NonbondedForce) and
f.getNonbondedMethod()==methodMap[method] f.getNonbondedMethod()==methodMap[method]
for f in forces)) for f in forces))
def test_DispersionCorrection(self): def test_DispersionCorrection(self):
...@@ -50,7 +50,7 @@ class TestForceField(unittest.TestCase): ...@@ -50,7 +50,7 @@ class TestForceField(unittest.TestCase):
for useDispersionCorrection in [True, False]: for useDispersionCorrection in [True, False]:
system = self.forcefield1.createSystem(self.pdb1.topology, system = self.forcefield1.createSystem(self.pdb1.topology,
nonbondedCutoff=2*nanometer, nonbondedCutoff=2*nanometer,
useDispersionCorrection=useDispersionCorrection) useDispersionCorrection=useDispersionCorrection)
for force in system.getForces(): for force in system.getForces():
...@@ -62,8 +62,8 @@ class TestForceField(unittest.TestCase): ...@@ -62,8 +62,8 @@ class TestForceField(unittest.TestCase):
for method in [CutoffNonPeriodic, CutoffPeriodic, Ewald, PME]: for method in [CutoffNonPeriodic, CutoffPeriodic, Ewald, PME]:
system = self.forcefield1.createSystem(self.pdb1.topology, system = self.forcefield1.createSystem(self.pdb1.topology,
nonbondedMethod=method, nonbondedMethod=method,
nonbondedCutoff=2*nanometer, nonbondedCutoff=2*nanometer,
constraints=HBonds) constraints=HBonds)
cutoff_distance = 0.0*nanometer cutoff_distance = 0.0*nanometer
cutoff_check = 2.0*nanometer cutoff_check = 2.0*nanometer
...@@ -81,29 +81,29 @@ class TestForceField(unittest.TestCase): ...@@ -81,29 +81,29 @@ class TestForceField(unittest.TestCase):
def test_RigidWaterAndConstraints(self): def test_RigidWaterAndConstraints(self):
"""Test all eight options for the constraints and rigidWater parameters.""" """Test all eight options for the constraints and rigidWater parameters."""
topology = self.pdb1.topology topology = self.pdb1.topology
for constraints_value in [None, HBonds, AllBonds, HAngles]: for constraints_value in [None, HBonds, AllBonds, HAngles]:
for rigidWater_value in [True, False]: for rigidWater_value in [True, False]:
system = self.forcefield1.createSystem(topology, system = self.forcefield1.createSystem(topology,
constraints=constraints_value, constraints=constraints_value,
rigidWater=rigidWater_value) rigidWater=rigidWater_value)
validateConstraints(self, topology, system, validateConstraints(self, topology, system,
constraints_value, rigidWater_value) constraints_value, rigidWater_value)
def test_ImplicitSolvent(self): 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. parameter.
""" """
topology = self.pdb2.topology topology = self.pdb2.topology
system = self.forcefield2.createSystem(topology) system = self.forcefield2.createSystem(topology)
forces = system.getForces() forces = system.getForces()
self.assertTrue(any(isinstance(f, GBSAOBCForce) for f in forces)) self.assertTrue(any(isinstance(f, GBSAOBCForce) for f in forces))
def test_ImplicitSolventParameters(self): 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. for the different types of implicit solvent.
""" """
...@@ -121,12 +121,12 @@ class TestForceField(unittest.TestCase): ...@@ -121,12 +121,12 @@ class TestForceField(unittest.TestCase):
found_matching_solute_dielectric = True found_matching_solute_dielectric = True
if isinstance(force, NonbondedForce): if isinstance(force, NonbondedForce):
self.assertEqual(force.getReactionFieldDielectric(), 1.0) self.assertEqual(force.getReactionFieldDielectric(), 1.0)
self.assertTrue(found_matching_solvent_dielectric and self.assertTrue(found_matching_solvent_dielectric and
found_matching_solute_dielectric) found_matching_solute_dielectric)
def test_HydrogenMass(self): def test_HydrogenMass(self):
"""Test that altering the mass of hydrogens works correctly.""" """Test that altering the mass of hydrogens works correctly."""
topology = self.pdb1.topology topology = self.pdb1.topology
hydrogenMass = 4*amu hydrogenMass = 4*amu
system1 = self.forcefield1.createSystem(topology) system1 = self.forcefield1.createSystem(topology)
...@@ -138,10 +138,10 @@ class TestForceField(unittest.TestCase): ...@@ -138,10 +138,10 @@ class TestForceField(unittest.TestCase):
totalMass1 = sum([system1.getParticleMass(i) for i in range(system1.getNumParticles())]).value_in_unit(amu) 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) totalMass2 = sum([system2.getParticleMass(i) for i in range(system2.getNumParticles())]).value_in_unit(amu)
self.assertAlmostEqual(totalMass1, totalMass2) self.assertAlmostEqual(totalMass1, totalMass2)
def test_Forces(self): def test_Forces(self):
"""Compute forces and compare them to ones generated with a previous version of OpenMM to ensure they haven't changed.""" """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') pdb = PDBFile('systems/lysozyme-implicit.pdb')
system = self.forcefield2.createSystem(pdb.topology) system = self.forcefield2.createSystem(pdb.topology)
integrator = VerletIntegrator(0.001) integrator = VerletIntegrator(0.001)
...@@ -156,10 +156,10 @@ class TestForceField(unittest.TestCase): ...@@ -156,10 +156,10 @@ class TestForceField(unittest.TestCase):
if diff > 0.1 and diff/norm(f1) > 1e-3: if diff > 0.1 and diff/norm(f1) > 1e-3:
numDifferences += 1 numDifferences += 1
self.assertTrue(numDifferences < system.getNumParticles()/20) # Tolerate occasional differences from numerical error self.assertTrue(numDifferences < system.getNumParticles()/20) # Tolerate occasional differences from numerical error
def test_ProgrammaticForceField(self): def test_ProgrammaticForceField(self):
"""Test building a ForceField programmatically.""" """Test building a ForceField programmatically."""
# Build the ForceField for TIP3P programmatically. # Build the ForceField for TIP3P programmatically.
ff = ForceField() ff = ForceField()
ff.registerAtomType({'name':'tip3p-O', 'class':'OW', 'mass':15.99943*daltons, 'element':elem.oxygen}) ff.registerAtomType({'name':'tip3p-O', 'class':'OW', 'mass':15.99943*daltons, 'element':elem.oxygen})
...@@ -181,11 +181,11 @@ class TestForceField(unittest.TestCase): ...@@ -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-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}) nonbonded.registerAtom({'type':'tip3p-H', 'charge':0.417, 'sigma':1*nanometers, 'epsilon':0*kilojoules_per_mole})
ff.registerGenerator(nonbonded) ff.registerGenerator(nonbonded)
# Build a water box. # Build a water box.
modeller = Modeller(Topology(), []) modeller = Modeller(Topology(), [])
modeller.addSolvent(ff, boxSize=Vec3(3, 3, 3)*nanometers) 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. # Create a system using the programmatic force field as well as one from an XML file.
system1 = ff.createSystem(modeller.topology) system1 = ff.createSystem(modeller.topology)
ff2 = ForceField('tip3p.xml') ff2 = ForceField('tip3p.xml')
...@@ -248,11 +248,210 @@ class TestForceField(unittest.TestCase): ...@@ -248,11 +248,210 @@ class TestForceField(unittest.TestCase):
self.assertEqual(params[1], 1.0*nanometers) self.assertEqual(params[1], 1.0*nanometers)
self.assertEqual(params[2], 0.0*kilojoule_per_mole) self.assertEqual(params[2], 0.0*kilojoule_per_mole)
def test_residueTemplateGenerator(self):
"""Test the ability to add residue template generators to parameterize unmatched residues."""
def simpleTemplateGenerator(forcefield, residue):
"""\
Simple residue template generator.
This implementation uses the programmatic API to define residue templates.
NOTE: We presume we have already loaded the force definitions into ForceField.
"""
# Generate a unique prefix name for generating parameters.
from uuid import uuid4
template_name = uuid4()
# Create residue template.
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)
# Signal that we have successfully parameterized the residue.
return True
# Define forcefield parameters used by simpleTemplateGenerator.
# 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 where we generate parameters for only 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))
# Add the residue template generator.
forcefield.registerTemplateGenerator(simpleTemplateGenerator)
# Parameterize system.
system = forcefield.createSystem(pdb.topology, nonbondedMethod=NoCutoff)
# TODO: Test energies are finite?
#
# Test for a few systems where we generate all parameters.
#
tests = [
{ 'pdb_filename' : 'alanine-dipeptide-implicit.pdb', 'nonbondedMethod' : NoCutoff },
{ 'pdb_filename' : 'lysozyme-implicit.pdb', 'nonbondedMethod' : NoCutoff },
{ 'pdb_filename' : 'alanine-dipeptide-explicit.pdb', 'nonbondedMethod' : CutoffPeriodic },
]
# Test all systems with separate ForceField objects.
for test in tests:
# Load the PDB file.
pdb = PDBFile(os.path.join('systems', test['pdb_filename']))
# Create a ForceField object.
forcefield = ForceField(StringIO(simple_ffxml_contents))
# Add the residue template generator.
forcefield.registerTemplateGenerator(simpleTemplateGenerator)
# Parameterize system.
system = forcefield.createSystem(pdb.topology, nonbondedMethod=test['nonbondedMethod'])
# TODO: Test energies are finite?
# Now test all systems with a single ForceField object.
# Create a ForceField object.
forcefield = ForceField(StringIO(simple_ffxml_contents))
# Add the residue template generator.
forcefield.registerTemplateGenerator(simpleTemplateGenerator)
for test in tests:
# Load the PDB file.
pdb = PDBFile(os.path.join('systems', test['pdb_filename']))
# Parameterize system.
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?
def test_getMatchingTemplates(self):
"""Test retrieval of list of templates that match residues in a topology."""
# Load the PDB file.
pdb = PDBFile(os.path.join('systems', 'ala_ala_ala.pdb'))
# Create a ForceField object.
forcefield = ForceField('amber99sb.xml')
# Get list of matching residue templates.
templates = forcefield.getMatchingTemplates(pdb.topology)
# Check results.
residues = [ residue for residue in pdb.topology.residues() ]
self.assertEqual(len(templates), len(residues))
self.assertEqual(templates[0].name, 'NALA')
self.assertEqual(templates[1].name, 'ALA')
self.assertEqual(templates[2].name, 'CALA')
class AmoebaTestForceField(unittest.TestCase): class AmoebaTestForceField(unittest.TestCase):
"""Test the ForceField.createSystem() method with the AMOEBA forcefield.""" """Test the ForceField.createSystem() method with the AMOEBA forcefield."""
def setUp(self): 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. xml files.
""" """
...@@ -335,6 +534,44 @@ class AmoebaTestForceField(unittest.TestCase): ...@@ -335,6 +534,44 @@ class AmoebaTestForceField(unittest.TestCase):
diff = norm(f1-f2) diff = norm(f1-f2)
self.assertTrue(diff < 0.1 or diff/norm(f1) < 1e-3) self.assertTrue(diff < 0.1 or diff/norm(f1) < 1e-3)
def test_Wildcard(self):
"""Test that PeriodicTorsionForces using wildcard ('') for atom types / classes in the ffxml are correctly registered"""
# Use wildcards in types
xml = """
<ForceField>
<AtomTypes>
<Type name="C" class="C" element="C" mass="12.010000"/>
<Type name="O" class="O" element="O" mass="16.000000"/>
</AtomTypes>
<PeriodicTorsionForce>
<Proper type1="" type2="C" type3="C" type4="" periodicity1="2" phase1="3.141593" k1="15.167000"/>
<Improper type1="C" type2="" type3="" type4="O" periodicity1="2" phase1="3.141593" k1="43.932000"/>
</PeriodicTorsionForce>
</ForceField>"""
ff = ForceField(StringIO(xml))
self.assertEqual(len(ff._forces[0].proper), 1)
self.assertEqual(len(ff._forces[0].improper), 1)
# Use wildcards in classes
xml = """
<ForceField>
<AtomTypes>
<Type name="C" class="C" element="C" mass="12.010000"/>
<Type name="O" class="O" element="O" mass="16.000000"/>
</AtomTypes>
<PeriodicTorsionForce>
<Proper class1="" class2="C" class3="C" class4="" periodicity1="2" phase1="3.141593" k1="15.167000"/>
<Improper class1="C" class2="" class3="" class4="O" periodicity1="2" phase1="3.141593" k1="43.932000"/>
</PeriodicTorsionForce>
</ForceField>"""
ff = ForceField(StringIO(xml))
self.assertEqual(len(ff._forces[0].proper), 1)
self.assertEqual(len(ff._forces[0].improper), 1)
if __name__ == '__main__': if __name__ == '__main__':
unittest.main() unittest.main()
wrappers/python/tests/TestModeller.py
View file @ 76f7acf7
...@@ -15,14 +15,14 @@ class TestModeller(unittest.TestCase): ...@@ -15,14 +15,14 @@ class TestModeller(unittest.TestCase):
# load the alanine dipeptide pdb file # load the alanine dipeptide pdb file
self.pdb = PDBFile('systems/alanine-dipeptide-explicit.pdb') self.pdb = PDBFile('systems/alanine-dipeptide-explicit.pdb')
self.topology_start = self.pdb.topology self.topology_start = self.pdb.topology
self.positions = self.pdb.positions self.positions = self.pdb.positions
self.forcefield = ForceField('amber10.xml', 'tip3p.xml') self.forcefield = ForceField('amber10.xml', 'tip3p.xml')
# load the T4-lysozyme-L99A receptor pdb file # load the T4-lysozyme-L99A receptor pdb file
self.pdb2 = PDBFile('systems/lysozyme-implicit.pdb') self.pdb2 = PDBFile('systems/lysozyme-implicit.pdb')
self.topology_start2 = self.pdb2.topology self.topology_start2 = self.pdb2.topology
self.positions2 = self.pdb2.positions self.positions2 = self.pdb2.positions
# load the metallothionein pdb file # load the metallothionein pdb file
self.pdb3 = PDBFile('systems/1T2Y.pdb') self.pdb3 = PDBFile('systems/1T2Y.pdb')
self.topology_start3 = self.pdb3.topology self.topology_start3 = self.pdb3.topology
...@@ -30,12 +30,12 @@ class TestModeller(unittest.TestCase): ...@@ -30,12 +30,12 @@ class TestModeller(unittest.TestCase):
def test_deleteWater(self): def test_deleteWater(self):
""" Test the deleteWater() method. """ """ Test the deleteWater() method. """
# build the chain dictionary # build the chain dictionary
chain_dict = {0:0} chain_dict = {0:0}
# 749 water chains are deleted # 749 water chains are deleted
chain_delta = -749 chain_delta = -749
# Build the residue and atom dictionaries for validate_preserved. # Build the residue and atom dictionaries for validate_preserved.
# Also, count the number of deleted residues and atoms. # Also, count the number of deleted residues and atoms.
residues_preserved = 0 residues_preserved = 0
...@@ -55,38 +55,38 @@ class TestModeller(unittest.TestCase): ...@@ -55,38 +55,38 @@ class TestModeller(unittest.TestCase):
residue_delta -= 1 residue_delta -= 1
for atom in residue.atoms(): for atom in residue.atoms():
atom_delta -= 1 atom_delta -= 1
modeller = Modeller(self.topology_start, self.positions) modeller = Modeller(self.topology_start, self.positions)
modeller.deleteWater() modeller.deleteWater()
topology_after = modeller.getTopology() topology_after = modeller.getTopology()
validate_preserved(self, self.topology_start, topology_after, validate_preserved(self, self.topology_start, topology_after,
chain_dict, residue_dict, atom_dict) chain_dict, residue_dict, atom_dict)
validate_deltas(self, self.topology_start, topology_after, validate_deltas(self, self.topology_start, topology_after,
chain_delta, residue_delta, atom_delta) chain_delta, residue_delta, atom_delta)
def test_delete(self): def test_delete(self):
""" Test the delete() method. """ """ Test the delete() method. """
modeller = Modeller(self.topology_start, self.positions) modeller = Modeller(self.topology_start, self.positions)
topology_before = modeller.getTopology() topology_before = modeller.getTopology()
# Create the list of items to be deleted. # Create the list of items to be deleted.
# Start with the first 50 water chains # Start with the first 50 water chains
chains = [chain for chain in topology_before.chains()] chains = [chain for chain in topology_before.chains()]
toDelete = chains[1:51] toDelete = chains[1:51]
# Next add water residues 103->152 to the list of items to be deleted # Next add water residues 103->152 to the list of items to be deleted
residues = [residue for residue in topology_before.residues()] residues = [residue for residue in topology_before.residues()]
toDelete.extend(residues[103:153]) toDelete.extend(residues[103:153])
# Finally add water atoms 622->771 to the list of items to be deleted # Finally add water atoms 622->771 to the list of items to be deleted
atoms = [atom for atom in topology_before.atoms()] atoms = [atom for atom in topology_before.atoms()]
toDelete.extend(atoms[622:772]) toDelete.extend(atoms[622:772])
modeller.delete(toDelete) modeller.delete(toDelete)
topology_after = modeller.getTopology() topology_after = modeller.getTopology()
# build the chain dictionary # build the chain dictionary
chain_dict = {0:0} chain_dict = {0:0}
for i in range(1,51): for i in range(1,51):
...@@ -95,7 +95,7 @@ class TestModeller(unittest.TestCase): ...@@ -95,7 +95,7 @@ class TestModeller(unittest.TestCase):
chain_dict[i+100] = i chain_dict[i+100] = i
for i in range(101, 600): for i in range(101, 600):
chain_dict[i+150] = i chain_dict[i+150] = i
# build the residue dictionary # build the residue dictionary
residue_dict = {} residue_dict = {}
for i in range(3): for i in range(3):
...@@ -106,7 +106,7 @@ class TestModeller(unittest.TestCase): ...@@ -106,7 +106,7 @@ class TestModeller(unittest.TestCase):
residue_dict[i+100] = i residue_dict[i+100] = i
for i in range(103, 602): for i in range(103, 602):
residue_dict[i+150] = i residue_dict[i+150] = i
# build the atom dictionary # build the atom dictionary
atom_dict = {} atom_dict = {}
for i in range(22): for i in range(22):
...@@ -117,37 +117,37 @@ class TestModeller(unittest.TestCase): ...@@ -117,37 +117,37 @@ class TestModeller(unittest.TestCase):
atom_dict[i+300] = i atom_dict[i+300] = i
for i in range(322,1819): for i in range(322,1819):
atom_dict[i+450] = i atom_dict[i+450] = i
validate_preserved(self, topology_before, topology_after, chain_dict, residue_dict, atom_dict) validate_preserved(self, topology_before, topology_after, chain_dict, residue_dict, atom_dict)
chain_delta = -150 chain_delta = -150
residue_delta = -150 residue_delta = -150
atom_delta = -450 atom_delta = -450
validate_deltas(self, topology_before, topology_after, chain_delta, residue_delta, atom_delta) validate_deltas(self, topology_before, topology_after, chain_delta, residue_delta, atom_delta)
def test_add(self): def test_add(self):
""" Test the add() method. """ """ Test the add() method. """
# load the methanol-box pdb file # load the methanol-box pdb file
pdb2 = PDBFile('systems/methanol-box.pdb') pdb2 = PDBFile('systems/methanol-box.pdb')
topology_toAdd = pdb2.topology topology_toAdd = pdb2.topology
positions_toAdd = pdb2.positions positions_toAdd = pdb2.positions
modeller = Modeller(self.topology_start, self.positions) modeller = Modeller(self.topology_start, self.positions)
modeller.deleteWater() modeller.deleteWater()
topology_before = modeller.getTopology() topology_before = modeller.getTopology()
modeller.add(topology_toAdd, positions_toAdd) modeller.add(topology_toAdd, positions_toAdd)
topology_after = modeller.getTopology() topology_after = modeller.getTopology()
# build the first chain dictionary for the first call of validate_preserved() # build the first chain dictionary for the first call of validate_preserved()
chain_counter = 0 chain_counter = 0
chain_dict = {} chain_dict = {}
for chain in topology_before.chains(): for chain in topology_before.chains():
chain_dict[chain.index] = chain_counter chain_dict[chain.index] = chain_counter
chain_counter += 1 chain_counter += 1
# build the residue and atom dictionaries for the first call of validate_preserved() # build the residue and atom dictionaries for the first call of validate_preserved()
residue_counter = 0 residue_counter = 0
residue_dict = {} residue_dict = {}
...@@ -159,13 +159,13 @@ class TestModeller(unittest.TestCase): ...@@ -159,13 +159,13 @@ class TestModeller(unittest.TestCase):
for atom in residue.atoms(): for atom in residue.atoms():
atom_dict[atom.index] = atom_counter atom_dict[atom.index] = atom_counter
atom_counter += 1 atom_counter += 1
# Validate that the items from the before topology are preserved after addition of items. # Validate that the items from the before topology are preserved after addition of items.
validate_preserved(self, topology_before, topology_after, chain_dict, residue_dict, atom_dict) validate_preserved(self, topology_before, topology_after, chain_dict, residue_dict, atom_dict)
# Next, we build another set of dictionaries to validate that the items added are # Next, we build another set of dictionaries to validate that the items added are
# preserved. Also, we calculate the number of chains, residues, and atoms added. # preserved. Also, we calculate the number of chains, residues, and atoms added.
# build the chain dictionary # build the chain dictionary
chain_delta = 0 chain_delta = 0
chain_dict = {} chain_dict = {}
...@@ -173,7 +173,7 @@ class TestModeller(unittest.TestCase): ...@@ -173,7 +173,7 @@ class TestModeller(unittest.TestCase):
chain_dict[chain.index] = chain_counter chain_dict[chain.index] = chain_counter
chain_counter += 1 chain_counter += 1
chain_delta += 1 chain_delta += 1
# build the residue and atom dictionaries for the second call of validate_preserved # build the residue and atom dictionaries for the second call of validate_preserved
residue_delta = 0 residue_delta = 0
residue_dict = {} residue_dict = {}
...@@ -187,26 +187,26 @@ class TestModeller(unittest.TestCase): ...@@ -187,26 +187,26 @@ class TestModeller(unittest.TestCase):
atom_dict[atom.index] = atom_counter atom_dict[atom.index] = atom_counter
atom_counter += 1 atom_counter += 1
atom_delta += 1 atom_delta += 1
# validate that the items in the added topology are preserved # validate that the items in the added topology are preserved
validate_preserved(self, topology_toAdd, topology_after, chain_dict, residue_dict, atom_dict) validate_preserved(self, topology_toAdd, topology_after, chain_dict, residue_dict, atom_dict)
# validate that the final topology has the correct number of items # validate that the final topology has the correct number of items
validate_deltas(self, topology_before, topology_after, chain_delta, residue_delta, atom_delta) validate_deltas(self, topology_before, topology_after, chain_delta, residue_delta, atom_delta)
def test_convertWater(self): def test_convertWater(self):
""" Test the convertWater() method. """ """ Test the convertWater() method. """
for model in ['tip3p', 'spce', 'tip4pew', 'tip5p']: for model in ['tip3p', 'spce', 'tip4pew', 'tip5p']:
if model == 'tip5p': if model == 'tip5p':
firstmodel = 'tip4pew' firstmodel = 'tip4pew'
else: else:
firstmodel = 'tip5p' firstmodel = 'tip5p'
modeller = Modeller(self.topology_start, self.positions) modeller = Modeller(self.topology_start, self.positions)
modeller.convertWater(model=firstmodel) modeller.convertWater(model=firstmodel)
modeller.convertWater(model=model) modeller.convertWater(model=model)
topology_after = modeller.getTopology() topology_after = modeller.getTopology()
for residue in topology_after.residues(): for residue in topology_after.residues():
if residue.name == "HOH": if residue.name == "HOH":
oatom = [atom for atom in residue.atoms() if atom.element == element.oxygen] oatom = [atom for atom in residue.atoms() if atom.element == element.oxygen]
...@@ -221,7 +221,7 @@ class TestModeller(unittest.TestCase): ...@@ -221,7 +221,7 @@ class TestModeller(unittest.TestCase):
self.assertTrue(len(matoms)==1 and len(m1atoms)==0 and len(m2atoms)==0) self.assertTrue(len(matoms)==1 and len(m1atoms)==0 and len(m2atoms)==0)
elif model=='tip5p': elif model=='tip5p':
self.assertTrue(len(matoms)==0 and len(m1atoms)==1 and len(m2atoms)==1) self.assertTrue(len(matoms)==0 and len(m1atoms)==1 and len(m2atoms)==1)
# build the chain dictionary for validate_preserved # build the chain dictionary for validate_preserved
chain_counter = 0 chain_counter = 0
chain_dict = {} chain_dict = {}
...@@ -229,7 +229,7 @@ class TestModeller(unittest.TestCase): ...@@ -229,7 +229,7 @@ class TestModeller(unittest.TestCase):
for chain in self.topology_start.chains(): for chain in self.topology_start.chains():
chain_dict[chain.index] = chain_counter chain_dict[chain.index] = chain_counter
chain_counter += 1 chain_counter += 1
# build the residue and atom dictionaries for validate_preserved # build the residue and atom dictionaries for validate_preserved
residue_counter = 0 residue_counter = 0
residue_dict = {} residue_dict = {}
...@@ -249,16 +249,16 @@ class TestModeller(unittest.TestCase): ...@@ -249,16 +249,16 @@ class TestModeller(unittest.TestCase):
if residue.name == 'HOH' and model == 'tip5p': if residue.name == 'HOH' and model == 'tip5p':
atom_counter += 2 atom_counter += 2
atom_delta += 2 atom_delta += 2
validate_preserved(self, self.topology_start, topology_after, validate_preserved(self, self.topology_start, topology_after,
chain_dict, residue_dict, atom_dict) chain_dict, residue_dict, atom_dict)
validate_deltas(self, self.topology_start, topology_after, validate_deltas(self, self.topology_start, topology_after,
chain_delta, residue_delta, atom_delta) chain_delta, residue_delta, atom_delta)
def test_addSolventWaterModels(self): def test_addSolventWaterModels(self):
""" Test all addSolvent() method with all possible water models. """ """ Test all addSolvent() method with all possible water models. """
topology_start = self.pdb.topology topology_start = self.pdb.topology
topology_start.setUnitCellDimensions(Vec3(3.5, 3.5, 3.5)*nanometers) topology_start.setUnitCellDimensions(Vec3(3.5, 3.5, 3.5)*nanometers)
for model in ['tip3p', 'spce', 'tip4pew', 'tip5p']: for model in ['tip3p', 'spce', 'tip4pew', 'tip5p']:
...@@ -270,16 +270,16 @@ class TestModeller(unittest.TestCase): ...@@ -270,16 +270,16 @@ class TestModeller(unittest.TestCase):
# add the solvent to get the "after" topology # add the solvent to get the "after" topology
modeller.addSolvent(forcefield, model=model) modeller.addSolvent(forcefield, model=model)
topology_after = modeller.getTopology() topology_after = modeller.getTopology()
# First, check that everything that was there before has been preserved. # First, check that everything that was there before has been preserved.
# build the chain dictionary for validate_preserved # build the chain dictionary for validate_preserved
chain_counter = 0 chain_counter = 0
chain_dict = {0:0} chain_dict = {0:0}
for chain in topology_before.chains(): for chain in topology_before.chains():
chain_dict[chain.index] = chain_counter chain_dict[chain.index] = chain_counter
chain_counter += 1 chain_counter += 1
# build the residue and atom dictionaries for validate_preserved # build the residue and atom dictionaries for validate_preserved
residue_counter = 0 residue_counter = 0
residue_dict = {} residue_dict = {}
...@@ -291,10 +291,10 @@ class TestModeller(unittest.TestCase): ...@@ -291,10 +291,10 @@ class TestModeller(unittest.TestCase):
for atom in residue.atoms(): for atom in residue.atoms():
atom_dict[atom.index] = atom_counter atom_dict[atom.index] = atom_counter
atom_counter += 1 atom_counter += 1
# validate that the items in the before topology remain after solvent is added # validate that the items in the before topology remain after solvent is added
validate_preserved(self, topology_before, topology_after, chain_dict, residue_dict, atom_dict) validate_preserved(self, topology_before, topology_after, chain_dict, residue_dict, atom_dict)
# Make sure water that was added was the correct model # Make sure water that was added was the correct model
for residue in topology_after.residues(): for residue in topology_after.residues():
if residue.name == 'HOH': if residue.name == 'HOH':
...@@ -310,10 +310,10 @@ class TestModeller(unittest.TestCase): ...@@ -310,10 +310,10 @@ class TestModeller(unittest.TestCase):
self.assertTrue(len(matoms)==1 and len(m1atoms)==0 and len(m2atoms)==0) self.assertTrue(len(matoms)==1 and len(m1atoms)==0 and len(m2atoms)==0)
elif model=='tip5p': elif model=='tip5p':
self.assertTrue(len(matoms)==0 and len(m1atoms)==1 and len(m2atoms)==1) self.assertTrue(len(matoms)==0 and len(m1atoms)==1 and len(m2atoms)==1)
def test_addSolventPeriodicBox(self): def test_addSolventPeriodicBox(self):
""" Test the addSolvent() method; test that the five ways of passing in the periodic box all work. """ """ Test the addSolvent() method; test that the five ways of passing in the periodic box all work. """
# First way of passing in periodic box vectors: set it in the original topology. # First way of passing in periodic box vectors: set it in the original topology.
topology_start = self.pdb.topology topology_start = self.pdb.topology
topology_start.setUnitCellDimensions(Vec3(3.5, 4.5, 5.5)*nanometers) topology_start.setUnitCellDimensions(Vec3(3.5, 4.5, 5.5)*nanometers)
...@@ -322,11 +322,11 @@ class TestModeller(unittest.TestCase): ...@@ -322,11 +322,11 @@ class TestModeller(unittest.TestCase):
modeller.addSolvent(self.forcefield) modeller.addSolvent(self.forcefield)
topology_after = modeller.getTopology() topology_after = modeller.getTopology()
dim3 = topology_after.getPeriodicBoxVectors() dim3 = topology_after.getPeriodicBoxVectors()
self.assertVecAlmostEqual(dim3[0]/nanometers, Vec3(3.5, 0, 0)) self.assertVecAlmostEqual(dim3[0]/nanometers, Vec3(3.5, 0, 0))
self.assertVecAlmostEqual(dim3[1]/nanometers, Vec3(0, 4.5, 0)) self.assertVecAlmostEqual(dim3[1]/nanometers, Vec3(0, 4.5, 0))
self.assertVecAlmostEqual(dim3[2]/nanometers, Vec3(0, 0, 5.5)) self.assertVecAlmostEqual(dim3[2]/nanometers, Vec3(0, 0, 5.5))
# Second way of passing in the periodic box vectors: with the boxSize parameter to addSolvent() # Second way of passing in the periodic box vectors: with the boxSize parameter to addSolvent()
topology_start = self.pdb.topology topology_start = self.pdb.topology
modeller = Modeller(topology_start, self.positions) modeller = Modeller(topology_start, self.positions)
...@@ -334,11 +334,11 @@ class TestModeller(unittest.TestCase): ...@@ -334,11 +334,11 @@ class TestModeller(unittest.TestCase):
modeller.addSolvent(self.forcefield, boxSize = Vec3(3.6, 4.6, 5.6)*nanometers) modeller.addSolvent(self.forcefield, boxSize = Vec3(3.6, 4.6, 5.6)*nanometers)
topology_after = modeller.getTopology() topology_after = modeller.getTopology()
dim3 = topology_after.getPeriodicBoxVectors() dim3 = topology_after.getPeriodicBoxVectors()
self.assertVecAlmostEqual(dim3[0]/nanometers, Vec3(3.6, 0, 0)) self.assertVecAlmostEqual(dim3[0]/nanometers, Vec3(3.6, 0, 0))
self.assertVecAlmostEqual(dim3[1]/nanometers, Vec3(0, 4.6, 0)) self.assertVecAlmostEqual(dim3[1]/nanometers, Vec3(0, 4.6, 0))
self.assertVecAlmostEqual(dim3[2]/nanometers, Vec3(0, 0, 5.6)) self.assertVecAlmostEqual(dim3[2]/nanometers, Vec3(0, 0, 5.6))
# Third way of passing in the periodic box vectors: with the boxVectors parameter to addSolvent() # Third way of passing in the periodic box vectors: with the boxVectors parameter to addSolvent()
topology_start = self.pdb.topology topology_start = self.pdb.topology
modeller = Modeller(topology_start, self.positions) modeller = Modeller(topology_start, self.positions)
...@@ -346,11 +346,11 @@ class TestModeller(unittest.TestCase): ...@@ -346,11 +346,11 @@ class TestModeller(unittest.TestCase):
modeller.addSolvent(self.forcefield, boxVectors = (Vec3(3.4, 0, 0), Vec3(0.5, 4.4, 0), Vec3(-1.0, -1.5, 5.4))*nanometers) modeller.addSolvent(self.forcefield, boxVectors = (Vec3(3.4, 0, 0), Vec3(0.5, 4.4, 0), Vec3(-1.0, -1.5, 5.4))*nanometers)
topology_after = modeller.getTopology() topology_after = modeller.getTopology()
dim3 = topology_after.getPeriodicBoxVectors() dim3 = topology_after.getPeriodicBoxVectors()
self.assertVecAlmostEqual(dim3[0]/nanometers, Vec3(3.4, 0, 0)) self.assertVecAlmostEqual(dim3[0]/nanometers, Vec3(3.4, 0, 0))
self.assertVecAlmostEqual(dim3[1]/nanometers, Vec3(0.5, 4.4, 0)) self.assertVecAlmostEqual(dim3[1]/nanometers, Vec3(0.5, 4.4, 0))
self.assertVecAlmostEqual(dim3[2]/nanometers, Vec3(-1.0, -1.5, 5.4)) self.assertVecAlmostEqual(dim3[2]/nanometers, Vec3(-1.0, -1.5, 5.4))
# Fourth way of passing in the periodic box vectors: pass a 'padding' value to addSolvent() # Fourth way of passing in the periodic box vectors: pass a 'padding' value to addSolvent()
topology_start = self.pdb.topology topology_start = self.pdb.topology
modeller = Modeller(topology_start, self.positions) modeller = Modeller(topology_start, self.positions)
...@@ -358,11 +358,11 @@ class TestModeller(unittest.TestCase): ...@@ -358,11 +358,11 @@ class TestModeller(unittest.TestCase):
modeller.addSolvent(self.forcefield, padding = 1.0*nanometers) modeller.addSolvent(self.forcefield, padding = 1.0*nanometers)
topology_after = modeller.getTopology() topology_after = modeller.getTopology()
dim3 = topology_after.getPeriodicBoxVectors() dim3 = topology_after.getPeriodicBoxVectors()
self.assertVecAlmostEqual(dim3[0]/nanometers, Vec3(2.8802, 0, 0)) self.assertVecAlmostEqual(dim3[0]/nanometers, Vec3(2.8802, 0, 0))
self.assertVecAlmostEqual(dim3[1]/nanometers, Vec3(0, 2.8802, 0)) self.assertVecAlmostEqual(dim3[1]/nanometers, Vec3(0, 2.8802, 0))
self.assertVecAlmostEqual(dim3[2]/nanometers, Vec3(0, 0, 2.8802)) self.assertVecAlmostEqual(dim3[2]/nanometers, Vec3(0, 0, 2.8802))
# Fifth way: specify a number of molecules to add instead of a box size # Fifth way: specify a number of molecules to add instead of a box size
topology_start = self.pdb.topology topology_start = self.pdb.topology
modeller = Modeller(topology_start, self.positions) modeller = Modeller(topology_start, self.positions)
...@@ -395,7 +395,7 @@ class TestModeller(unittest.TestCase): ...@@ -395,7 +395,7 @@ class TestModeller(unittest.TestCase):
total_added = water_count+sodium_count+chlorine_count total_added = water_count+sodium_count+chlorine_count
self.assertEqual(total_added, 1364) self.assertEqual(total_added, 1364)
expected_ion_fraction = 2.0*molar/(55.4*molar) expected_ion_fraction = 2.0*molar/(55.4*molar)
expected_ions = math.floor(total_added*expected_ion_fraction/2+0.5) expected_ions = math.floor(total_added*expected_ion_fraction+0.5)
self.assertEqual(sodium_count, expected_ions) self.assertEqual(sodium_count, expected_ions)
self.assertEqual(chlorine_count, expected_ions) self.assertEqual(chlorine_count, expected_ions)
...@@ -417,7 +417,7 @@ class TestModeller(unittest.TestCase): ...@@ -417,7 +417,7 @@ class TestModeller(unittest.TestCase):
topology_toAdd.addResidue('CL', newChain) topology_toAdd.addResidue('CL', newChain)
residues = [residue for residue in topology_toAdd.residues()] residues = [residue for residue in topology_toAdd.residues()]
for i in range(5): for i in range(5):
topology_toAdd.addAtom('Cl',Element.getBySymbol('Cl'), residues[i]) topology_toAdd.addAtom('Cl',Element.getBySymbol('Cl'), residues[i])
positions_toAdd = [Vec3(1.0,1.2,1.5), Vec3(1.7,1.0,1.4), Vec3(1.5,2.0,1.0), positions_toAdd = [Vec3(1.0,1.2,1.5), Vec3(1.7,1.0,1.4), Vec3(1.5,2.0,1.0),
Vec3(2.0,2.0,2.0), Vec3(2.0,1.5,1.0)]*nanometers Vec3(2.0,2.0,2.0), Vec3(2.0,1.5,1.0)]*nanometers
modeller.add(topology_toAdd, positions_toAdd) modeller.add(topology_toAdd, positions_toAdd)
...@@ -437,7 +437,7 @@ class TestModeller(unittest.TestCase): ...@@ -437,7 +437,7 @@ class TestModeller(unittest.TestCase):
total_water_ions = water_count+sodium_count+chlorine_count total_water_ions = water_count+sodium_count+chlorine_count
expected_ion_fraction = 1.0*molar/(55.4*molar) expected_ion_fraction = 1.0*molar/(55.4*molar)
expected_chlorine = math.floor((total_water_ions-10)*expected_ion_fraction/2+0.5)+5 expected_chlorine = math.floor((total_water_ions-10)*expected_ion_fraction+0.5)+5
expected_sodium = expected_chlorine if neutralize else expected_chlorine-5 expected_sodium = expected_chlorine if neutralize else expected_chlorine-5
self.assertEqual(sodium_count, expected_sodium) self.assertEqual(sodium_count, expected_sodium)
self.assertEqual(chlorine_count, expected_chlorine) self.assertEqual(chlorine_count, expected_chlorine)
...@@ -460,7 +460,7 @@ class TestModeller(unittest.TestCase): ...@@ -460,7 +460,7 @@ class TestModeller(unittest.TestCase):
topology_toAdd.addResidue('NA', newChain) topology_toAdd.addResidue('NA', newChain)
residues = [residue for residue in topology_toAdd.residues()] residues = [residue for residue in topology_toAdd.residues()]
for i in range(5): for i in range(5):
topology_toAdd.addAtom('Na',Element.getBySymbol('Na'), residues[i]) topology_toAdd.addAtom('Na',Element.getBySymbol('Na'), residues[i])
positions_toAdd = [Vec3(1.0,1.2,1.5), Vec3(1.7,1.0,1.4), Vec3(1.5,2.0,1.0), positions_toAdd = [Vec3(1.0,1.2,1.5), Vec3(1.7,1.0,1.4), Vec3(1.5,2.0,1.0),
Vec3(2.0,2.0,2.0), Vec3(2.0,1.5,1.0)]*nanometers Vec3(2.0,2.0,2.0), Vec3(2.0,1.5,1.0)]*nanometers
...@@ -482,14 +482,14 @@ class TestModeller(unittest.TestCase): ...@@ -482,14 +482,14 @@ class TestModeller(unittest.TestCase):
total_water_ions = water_count+sodium_count+chlorine_count total_water_ions = water_count+sodium_count+chlorine_count
expected_ion_fraction = 1.0*molar/(55.4*molar) expected_ion_fraction = 1.0*molar/(55.4*molar)
expected_sodium = math.floor((total_water_ions-10)*expected_ion_fraction/2+0.5)+5 expected_sodium = math.floor((total_water_ions-10)*expected_ion_fraction+0.5)+5
expected_chlorine = expected_sodium if neutralize else expected_sodium-5 expected_chlorine = expected_sodium if neutralize else expected_sodium-5
self.assertEqual(sodium_count, expected_sodium) self.assertEqual(sodium_count, expected_sodium)
self.assertEqual(chlorine_count, expected_chlorine) self.assertEqual(chlorine_count, expected_chlorine)
def test_addSolventIons(self): def test_addSolventIons(self):
""" Test the addSolvent() method with all possible choices for positive and negative ions. """ """ Test the addSolvent() method with all possible choices for positive and negative ions. """
topology_start = self.pdb.topology topology_start = self.pdb.topology
topology_start.setUnitCellDimensions(Vec3(3.5, 3.5, 3.5)*nanometers) topology_start.setUnitCellDimensions(Vec3(3.5, 3.5, 3.5)*nanometers)
...@@ -500,19 +500,19 @@ class TestModeller(unittest.TestCase): ...@@ -500,19 +500,19 @@ class TestModeller(unittest.TestCase):
positions_nowater = modeller.getPositions() positions_nowater = modeller.getPositions()
expected_ion_fraction = 1.0*molar/(55.4*molar) expected_ion_fraction = 1.0*molar/(55.4*molar)
for positiveIon in ['Cs+', 'K+', 'Li+', 'Na+', 'Rb+']: for positiveIon in ['Cs+', 'K+', 'Li+', 'Na+', 'Rb+']:
ionName = positiveIon[:-1].upper() ionName = positiveIon[:-1].upper()
modeller = Modeller(topology_nowater, positions_nowater) modeller = Modeller(topology_nowater, positions_nowater)
modeller.addSolvent(self.forcefield, positiveIon=positiveIon, ionicStrength=1.0*molar) modeller.addSolvent(self.forcefield, positiveIon=positiveIon, ionicStrength=1.0*molar)
topology_after = modeller.getTopology() topology_after = modeller.getTopology()
water_count = 0 water_count = 0
positive_ion_count = 0 positive_ion_count = 0
chlorine_count = 0 chlorine_count = 0
for residue in topology_after.residues(): for residue in topology_after.residues():
if residue.name=='HOH': if residue.name=='HOH':
water_count += 1 water_count += 1
elif residue.name==ionName: elif residue.name==ionName:
positive_ion_count += 1 positive_ion_count += 1
elif residue.name=='CL': elif residue.name=='CL':
...@@ -520,7 +520,7 @@ class TestModeller(unittest.TestCase): ...@@ -520,7 +520,7 @@ class TestModeller(unittest.TestCase):
total_added = water_count+positive_ion_count+chlorine_count total_added = water_count+positive_ion_count+chlorine_count
self.assertEqual(total_added, 1364) self.assertEqual(total_added, 1364)
expected_ions = math.floor(total_added*expected_ion_fraction/2+0.5) expected_ions = math.floor(total_added*expected_ion_fraction+0.5)
self.assertEqual(positive_ion_count, expected_ions) self.assertEqual(positive_ion_count, expected_ions)
self.assertEqual(chlorine_count, expected_ions) self.assertEqual(chlorine_count, expected_ions)
...@@ -532,7 +532,7 @@ class TestModeller(unittest.TestCase): ...@@ -532,7 +532,7 @@ class TestModeller(unittest.TestCase):
topology_after = modeller.getTopology() topology_after = modeller.getTopology()
water_count = 0 water_count = 0
sodium_count = 0 sodium_count = 0
negative_ion_count = 0 negative_ion_count = 0
for residue in topology_after.residues(): for residue in topology_after.residues():
if residue.name=='HOH': if residue.name=='HOH':
...@@ -541,16 +541,16 @@ class TestModeller(unittest.TestCase): ...@@ -541,16 +541,16 @@ class TestModeller(unittest.TestCase):
sodium_count += 1 sodium_count += 1
elif residue.name==ionName: elif residue.name==ionName:
negative_ion_count += 1 negative_ion_count += 1
total_added = water_count+sodium_count+negative_ion_count total_added = water_count+sodium_count+negative_ion_count
self.assertEqual(total_added, 1364) self.assertEqual(total_added, 1364)
expected_ions = math.floor(total_added*expected_ion_fraction/2+0.5) expected_ions = math.floor(total_added*expected_ion_fraction+0.5)
self.assertEqual(positive_ion_count, expected_ions) self.assertEqual(positive_ion_count, expected_ions)
self.assertEqual(chlorine_count, expected_ions) self.assertEqual(chlorine_count, expected_ions)
def test_addHydrogensPdb2(self): def test_addHydrogensPdb2(self):
""" Test the addHydrogens() method on the T4-lysozyme-L99A pdb file. """ """ Test the addHydrogens() method on the T4-lysozyme-L99A pdb file. """
# build the Modeller # build the Modeller
topology_start = self.topology_start2 topology_start = self.topology_start2
positions = self.positions2 positions = self.positions2
...@@ -576,7 +576,7 @@ class TestModeller(unittest.TestCase): ...@@ -576,7 +576,7 @@ class TestModeller(unittest.TestCase):
def test_addHydrogensPdb3(self): def test_addHydrogensPdb3(self):
""" Test the addHydrogens() method on the metallothionein pdb file. """ """ Test the addHydrogens() method on the metallothionein pdb file. """
# build the Modeller # build the Modeller
topology_start = self.topology_start3 topology_start = self.topology_start3
positions = self.positions3 positions = self.positions3
...@@ -671,7 +671,7 @@ class TestModeller(unittest.TestCase): ...@@ -671,7 +671,7 @@ class TestModeller(unittest.TestCase):
index_list_CYS = [31, 49, 110, 135, 171, 193, 229] index_list_CYS = [31, 49, 110, 135, 171, 193, 229]
atoms = [atom for atom in topology2.atoms()] atoms = [atom for atom in topology2.atoms()]
toDelete2 = [] toDelete2 = []
for index in index_list_CYS: for index in index_list_CYS:
self.assertTrue(atoms[index].element.symbol=='H') self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index]) toDelete2.append(atoms[index])
modeller2.delete(toDelete2) modeller2.delete(toDelete2)
...@@ -690,7 +690,7 @@ class TestModeller(unittest.TestCase): ...@@ -690,7 +690,7 @@ class TestModeller(unittest.TestCase):
modeller = Modeller(topology_start, positions) modeller = Modeller(topology_start, positions)
# remove hydrogens from the topology # remove hydrogens from the topology
toDelete = [atom for atom in topology_start.atoms() if atom.element==Element.getBySymbol('H')] toDelete = [atom for atom in topology_start.atoms() if atom.element==Element.getBySymbol('H')]
modeller.delete(toDelete) modeller.delete(toDelete)
# Create a variants list to force the one histidine to be of the right variation. # Create a variants list to force the one histidine to be of the right variation.
...@@ -709,13 +709,13 @@ class TestModeller(unittest.TestCase): ...@@ -709,13 +709,13 @@ class TestModeller(unittest.TestCase):
modeller.addHydrogens(self.forcefield, variants=variants) modeller.addHydrogens(self.forcefield, variants=variants)
topology_GLH = modeller.getTopology() topology_GLH = modeller.getTopology()
# There should be extra hydrogens on the GLU residues. Assert that they exist, # There should be extra hydrogens on the GLU residues. Assert that they exist,
# then we delete them and validate that the topology matches what we started with. # then we delete them and validate that the topology matches what we started with.
index_list_GLH = [85, 192, 387, 731, 992, 1018, 1718, 2042] index_list_GLH = [85, 192, 387, 731, 992, 1018, 1718, 2042]
atoms = [atom for atom in topology_GLH.atoms()] atoms = [atom for atom in topology_GLH.atoms()]
toDelete2 = [] toDelete2 = []
for index in index_list_GLH: for index in index_list_GLH:
self.assertTrue(atoms[index].element.symbol=='H') self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index]) toDelete2.append(atoms[index])
modeller.delete(toDelete2) modeller.delete(toDelete2)
topology_GLU = modeller.getTopology() topology_GLU = modeller.getTopology()
...@@ -811,7 +811,7 @@ class TestModeller(unittest.TestCase): ...@@ -811,7 +811,7 @@ class TestModeller(unittest.TestCase):
self.assertTrue(atoms[index].element.symbol=='H') self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index]) toDelete2.append(atoms[index])
for index in index_list_GLH: for index in index_list_GLH:
self.assertTrue(atoms[index].element.symbol=='H') self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index]) toDelete2.append(atoms[index])
modeller.delete(toDelete2) modeller.delete(toDelete2)
topology_ASP_GLU = modeller.getTopology() topology_ASP_GLU = modeller.getTopology()
...@@ -847,13 +847,13 @@ class TestModeller(unittest.TestCase): ...@@ -847,13 +847,13 @@ class TestModeller(unittest.TestCase):
index_list_CYS = [31, 49, 110, 135, 171, 193, 229] index_list_CYS = [31, 49, 110, 135, 171, 193, 229]
atoms = [atom for atom in topology2.atoms()] atoms = [atom for atom in topology2.atoms()]
toDelete2 = [] toDelete2 = []
for index in index_list_CYS: for index in index_list_CYS:
self.assertTrue(atoms[index].element.symbol=='H') self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index]) toDelete2.append(atoms[index])
modeller2.delete(toDelete2) modeller2.delete(toDelete2)
topology_after = modeller2.getTopology() topology_after = modeller2.getTopology()
validate_equivalence(self, topology_CYX, topology_after) validate_equivalence(self, topology_CYX, topology_after)
def test_addHydrogenspH11(self): def test_addHydrogenspH11(self):
""" Test of addHydrogens() with pH=11. """ """ Test of addHydrogens() with pH=11. """
...@@ -870,7 +870,7 @@ class TestModeller(unittest.TestCase): ...@@ -870,7 +870,7 @@ class TestModeller(unittest.TestCase):
modeller.delete(toDelete) modeller.delete(toDelete)
# Create a variants list to force the one histidine to be of the right variation. # Create a variants list to force the one histidine to be of the right variation.
residues = [residue for residue in topology_start.residues()] residues = [residue for residue in topology_start.residues()]
variants = [None]*len(residues) variants = [None]*len(residues)
# For this protein, when you add hydrogens, the hydrogen is added to the delta nitrogen. # For this protein, when you add hydrogens, the hydrogen is added to the delta nitrogen.
# By setting variants[30] to 'HIE', we force the hydrogen onto the epsilon nitrogen, so # By setting variants[30] to 'HIE', we force the hydrogen onto the epsilon nitrogen, so
...@@ -903,6 +903,29 @@ class TestModeller(unittest.TestCase): ...@@ -903,6 +903,29 @@ class TestModeller(unittest.TestCase):
validate_equivalence(self, topology_LYN, topology_after) validate_equivalence(self, topology_LYN, topology_after)
def test_removeExtraHydrogens(self):
"""Test that addHydrogens() can remove hydrogens that shouldn't be there. """
topology_start = self.topology_start3
positions = self.positions3
modeller = Modeller(topology_start, positions)
# Add hydrogens, forcing residue 1 to be ASH.
variants = [None]*25
variants[1] = 'ASH'
modeller.addHydrogens(self.forcefield, variants=variants)
residue = list(modeller.topology.residues())[1]
self.assertTrue(any(a.name == 'HD2' for a in residue.atoms()))
# Now force it to be ASP and see if HD2 gets removed.
variants[1] = 'ASP'
modeller.addHydrogens(self.forcefield, variants=variants)
residue = list(modeller.topology.residues())[1]
self.assertFalse(any(a.name == 'HD2' for a in residue.atoms()))
def test_addExtraParticles(self): def test_addExtraParticles(self):
"""Test addExtraParticles().""" """Test addExtraParticles()."""
...@@ -959,7 +982,7 @@ class TestModeller(unittest.TestCase): ...@@ -959,7 +982,7 @@ class TestModeller(unittest.TestCase):
topology.addAtom('C', element.carbon, residue) topology.addAtom('C', element.carbon, residue)
topology.addAtom('N', element.nitrogen, residue) topology.addAtom('N', element.nitrogen, residue)
topology.addAtom('V', element.oxygen, residue) topology.addAtom('V', element.oxygen, residue)
# Add the virtual sites. # Add the virtual sites.
...@@ -1060,5 +1083,3 @@ class TestModeller(unittest.TestCase): ...@@ -1060,5 +1083,3 @@ class TestModeller(unittest.TestCase):
if __name__ == '__main__': if __name__ == '__main__':
unittest.main() unittest.main()
wrappers/python/tests/TestPdbFile.py
View file @ 76f7acf7
...@@ -70,6 +70,20 @@ class TestPdbFile(unittest.TestCase): ...@@ -70,6 +70,20 @@ class TestPdbFile(unittest.TestCase):
pdb = PDBFile(open('systems/triclinic.pdb', 'rb')) pdb = PDBFile(open('systems/triclinic.pdb', 'rb'))
self.assertEqual(len(pdb.positions), 8) self.assertEqual(len(pdb.positions), 8)
def test_ExtraParticles(self):
"""Test reading, and writing and re-reading of a file containing extra particle atoms."""
pdb = PDBFile('systems/tip5p.pdb')
for atom in pdb.topology.atoms():
if atom.index > 2:
self.assertEqual(None, atom.element)
output = StringIO()
PDBFile.writeFile(pdb.topology, pdb.positions, output)
input = StringIO(output.getvalue())
pdb = PDBFile(input, extraParticleIdentifier = '')
for atom in pdb.topology.atoms():
if atom.index > 2:
self.assertEqual(None, atom.element)
def assertVecAlmostEqual(self, p1, p2, tol=1e-7): def assertVecAlmostEqual(self, p1, p2, tol=1e-7):
unit = p1.unit unit = p1.unit
......
wrappers/python/tests/TestTopology.py
View file @ 76f7acf7
...@@ -26,5 +26,29 @@ class TestTopology(unittest.TestCase): ...@@ -26,5 +26,29 @@ class TestTopology(unittest.TestCase):
"""Test getters for number of atoms, residues, chains.""" """Test getters for number of atoms, residues, chains."""
self.check_pdbfile('systems/1T2Y.pdb', 271, 25, 1) self.check_pdbfile('systems/1T2Y.pdb', 271, 25, 1)
def test_residue_bonds(self):
"""Test retrieving bonds for a residue produces expected results."""
# Create a test topology
# atom connectivity = A1-|-B1-B2-|-C1
topology = Topology()
chain = topology.addChain(id='A')
residue1 = topology.addResidue('AAA', chain)
residue2 = topology.addResidue('BBB', chain)
residue3 = topology.addResidue('CCC', chain)
atom_A1 = topology.addAtom('A1', element.carbon, residue1)
atom_B1 = topology.addAtom('B1', element.carbon, residue2)
atom_B2 = topology.addAtom('B2', element.carbon, residue2)
atom_C1 = topology.addAtom('C1', element.carbon, residue3)
topology.addBond(atom_A1, atom_B1)
topology.addBond(atom_B1, atom_B2)
topology.addBond(atom_B2, atom_C1)
# Check bonds
all_bonds = [ bond for bond in residue2.bonds() ]
internal_bonds = [ bond for bond in residue2.internal_bonds() ]
external_bonds = [ bond for bond in residue2.external_bonds() ]
self.assertEqual(all_bonds, [ (atom_A1, atom_B1), (atom_B1, atom_B2), (atom_B2, atom_C1) ])
self.assertEqual(internal_bonds, [ (atom_B1, atom_B2) ])
self.assertEqual(external_bonds, [ (atom_A1, atom_B1), (atom_B2, atom_C1) ])
if __name__ == '__main__': if __name__ == '__main__':
unittest.main() unittest.main()
wrappers/python/tests/pytest.ini 0 → 100644
View file @ 76f7acf7
[pytest]
python_files=Test*.py
\ No newline at end of file
wrappers/python/tests/systems/T4-lysozyme-L99A-p-xylene-implicit.pdb 0 → 100644
View file @ 76f7acf7
REMARK
ATOM 1 N MET 1 59.470 35.630 24.910
ATOM 2 H1 MET 1 58.699 35.066 25.237
ATOM 3 H2 MET 1 59.893 36.091 25.703
ATOM 4 H3 MET 1 60.038 35.074 24.287
ATOM 5 CA MET 1 58.900 36.760 24.040
ATOM 6 HA MET 1 59.167 37.709 24.505
ATOM 7 CB MET 1 59.430 36.760 22.550
ATOM 8 2HB MET 1 60.495 36.531 22.568
ATOM 9 3HB MET 1 58.901 35.981 22.001
ATOM 10 CG MET 1 59.220 38.050 21.890
ATOM 11 2HG MET 1 59.642 37.933 20.892
ATOM 12 3HG MET 1 58.138 38.161 21.816
ATOM 13 SD MET 1 59.900 39.490 22.640
ATOM 14 CE MET 1 61.720 39.330 22.270
ATOM 15 1HE MET 1 61.871 39.307 21.191
ATOM 16 2HE MET 1 62.254 40.181 22.693
ATOM 17 3HE MET 1 62.101 38.408 22.709
ATOM 18 C MET 1 57.360 36.850 24.180
ATOM 19 O MET 1 56.820 35.760 24.040
ATOM 20 N ASN 2 56.880 38.010 24.600
ATOM 21 H ASN 2 57.535 38.777 24.644
ATOM 22 CA ASN 2 55.550 38.210 25.140
ATOM 23 HA ASN 2 54.816 37.798 24.448
ATOM 24 CB ASN 2 55.380 37.510 26.520
ATOM 25 2HB ASN 2 54.297 37.386 26.501
ATOM 26 3HB ASN 2 55.853 36.544 26.696
ATOM 27 CG ASN 2 55.740 38.440 27.660
ATOM 28 OD1 ASN 2 54.860 39.090 28.240
ATOM 29 ND2 ASN 2 57.010 38.750 27.850
ATOM 30 1HD2 ASN 2 57.268 39.369 28.605
ATOM 31 2HD2 ASN 2 57.717 38.367 27.239
ATOM 32 C ASN 2 55.170 39.740 25.160
ATOM 33 O ASN 2 56.060 40.560 24.890
ATOM 34 N ILE 3 53.940 40.230 25.550
ATOM 35 H ILE 3 53.233 39.524 25.699
ATOM 36 CA ILE 3 53.540 41.620 25.590
ATOM 37 HA ILE 3 53.712 42.044 24.601
ATOM 38 CB ILE 3 52.010 41.710 25.940
ATOM 39 HB ILE 3 51.493 41.017 25.276
ATOM 40 CG2 ILE 3 51.660 41.370 27.420
ATOM 41 1HG2 ILE 3 52.176 42.063 28.084
ATOM 42 2HG2 ILE 3 50.584 41.458 27.569
ATOM 43 3HG2 ILE 3 51.975 40.351 27.643
ATOM 44 CG1 ILE 3 51.430 43.140 25.760
ATOM 45 2HG1 ILE 3 50.422 43.149 26.176
ATOM 46 3HG1 ILE 3 52.060 43.831 26.321
ATOM 47 CD1 ILE 3 51.380 43.570 24.300
ATOM 48 1HD1 ILE 3 50.750 42.880 23.739
ATOM 49 2HD1 ILE 3 50.967 44.576 24.231
ATOM 50 3HD1 ILE 3 52.387 43.562 23.884
ATOM 51 C ILE 3 54.380 42.540 26.440
ATOM 52 O ILE 3 54.530 43.710 26.150
ATOM 53 N PHE 4 54.810 42.100 27.630
ATOM 54 H PHE 4 54.598 41.164 27.945
ATOM 55 CA PHE 4 55.490 42.980 28.530
ATOM 56 HA PHE 4 54.962 43.930 28.609
ATOM 57 CB PHE 4 55.540 42.330 29.920
ATOM 58 2HB PHE 4 55.877 41.297 29.834
ATOM 59 3HB PHE 4 56.250 42.894 30.525
ATOM 60 CG PHE 4 54.280 42.300 30.670
ATOM 61 CD1 PHE 4 53.970 43.400 31.430
ATOM 62 HD1 PHE 4 54.725 44.178 31.539
ATOM 63 CE1 PHE 4 52.720 43.540 32.060
ATOM 64 HE1 PHE 4 52.545 44.431 32.663
ATOM 65 CZ PHE 4 51.720 42.580 31.930
ATOM 66 HZ PHE 4 50.700 42.676 32.301
ATOM 67 CE2 PHE 4 52.120 41.400 31.250
ATOM 68 HE2 PHE 4 51.398 40.584 31.217
ATOM 69 CD2 PHE 4 53.390 41.250 30.630
ATOM 70 HD2 PHE 4 53.647 40.315 30.133
ATOM 71 C PHE 4 57.000 43.400 27.980
ATOM 72 O PHE 4 57.520 44.490 28.200
ATOM 73 N GLU 5 57.580 42.510 27.150
ATOM 74 H GLU 5 57.127 41.609 27.200
ATOM 75 CA GLU 5 58.810 42.650 26.270
ATOM 76 HA GLU 5 59.619 43.140 26.812
ATOM 77 CB GLU 5 59.260 41.300 25.870
ATOM 78 2HB GLU 5 58.426 40.724 25.468
ATOM 79 3HB GLU 5 60.048 41.368 25.120
ATOM 80 CG GLU 5 59.800 40.610 27.110
ATOM 81 2HG GLU 5 60.547 41.293 27.514
ATOM 82 3HG GLU 5 59.050 40.400 27.873
ATOM 83 CD GLU 5 60.490 39.280 26.680
ATOM 84 OE1 GLU 5 59.910 38.200 26.980
ATOM 85 OE2 GLU 5 61.620 39.310 26.160
ATOM 86 C GLU 5 58.560 43.550 25.070
ATOM 87 O GLU 5 59.200 44.610 24.890
ATOM 88 N MET 6 57.630 43.140 24.210
ATOM 89 H MET 6 57.428 42.151 24.239
ATOM 90 CA MET 6 56.990 43.950 23.170
ATOM 91 HA MET 6 57.665 44.010 22.316
ATOM 92 CB MET 6 55.660 43.380 22.700
ATOM 93 2HB MET 6 55.761 42.295 22.678
ATOM 94 3HB MET 6 54.908 43.659 23.438
ATOM 95 CG MET 6 55.230 43.880 21.320
ATOM 96 2HG MET 6 55.253 44.969 21.356
ATOM 97 3HG MET 6 55.974 43.525 20.607
ATOM 98 SD MET 6 53.600 43.340 20.790
ATOM 99 CE MET 6 53.740 43.690 18.980
ATOM 100 1HE MET 6 54.562 43.110 18.560
ATOM 101 2HE MET 6 52.810 43.414 18.483
ATOM 102 3HE MET 6 53.931 44.752 18.829
ATOM 103 C MET 6 56.820 45.460 23.570
ATOM 104 O MET 6 57.300 46.260 22.770
ATOM 105 N LEU 7 56.130 45.700 24.700
ATOM 106 H LEU 7 55.679 44.951 25.205
ATOM 107 CA LEU 7 55.900 47.060 25.140
ATOM 108 HA LEU 7 55.673 47.697 24.285
ATOM 109 CB LEU 7 54.700 47.100 26.120
ATOM 110 2HB LEU 7 54.825 46.329 26.881
ATOM 111 3HB LEU 7 54.718 48.082 26.592
ATOM 112 CG LEU 7 53.420 46.910 25.440
ATOM 113 HG LEU 7 53.444 46.045 24.778
ATOM 114 CD1 LEU 7 52.440 46.680 26.510
ATOM 115 1HD1 LEU 7 52.415 47.545 27.173
ATOM 116 2HD1 LEU 7 51.453 46.529 26.073
ATOM 117 3HD1 LEU 7 52.724 45.795 27.080
ATOM 118 CD2 LEU 7 52.960 48.090 24.650
ATOM 119 1HD2 LEU 7 53.697 48.323 23.881
ATOM 120 2HD2 LEU 7 52.004 47.862 24.179
ATOM 121 3HD2 LEU 7 52.843 48.948 25.312
ATOM 122 C LEU 7 57.140 47.690 25.710
ATOM 123 O LEU 7 57.400 48.870 25.480
ATOM 124 N ARG 8 58.010 46.960 26.450
ATOM 125 H ARG 8 57.695 46.020 26.642
ATOM 126 CA ARG 8 59.290 47.410 27.050
ATOM 127 HA ARG 8 59.111 48.270 27.695
ATOM 128 CB ARG 8 59.920 46.290 27.890
ATOM 129 2HB ARG 8 59.198 46.049 28.670
ATOM 130 3HB ARG 8 60.033 45.435 27.224
ATOM 131 CG ARG 8 61.270 46.620 28.530
ATOM 132 2HG ARG 8 61.553 45.748 29.119
ATOM 133 3HG ARG 8 61.976 46.749 27.710
ATOM 134 CD ARG 8 61.290 47.850 29.410
ATOM 135 2HD ARG 8 60.785 48.682 28.919
ATOM 136 3HD ARG 8 60.808 47.646 30.366
ATOM 137 NE ARG 8 62.690 48.230 29.660
ATOM 138 HE ARG 8 63.014 47.814 30.521
ATOM 139 CZ ARG 8 63.550 48.920 28.930
ATOM 140 NH1 ARG 8 63.220 49.450 27.770
ATOM 141 1HH1 ARG 8 62.282 49.334 27.414
ATOM 142 2HH1 ARG 8 63.906 49.970 27.242
ATOM 143 NH2 ARG 8 64.710 49.160 29.400
ATOM 144 1HH2 ARG 8 64.959 48.823 30.319
ATOM 145 2HH2 ARG 8 65.375 49.686 28.851
ATOM 146 C ARG 8 60.260 47.910 25.910
ATOM 147 O ARG 8 61.030 48.800 25.990
ATOM 148 N ILE 9 60.220 47.120 24.810
ATOM 149 H ILE 9 59.718 46.243 24.819
ATOM 150 CA ILE 9 60.970 47.480 23.600
ATOM 151 HA ILE 9 61.996 47.814 23.752
ATOM 152 CB ILE 9 60.970 46.150 22.730
ATOM 153 HB ILE 9 59.963 45.733 22.723
ATOM 154 CG2 ILE 9 61.420 46.450 21.260
ATOM 155 1HG2 ILE 9 62.427 46.867 21.266
ATOM 156 2HG2 ILE 9 61.413 45.526 20.682
ATOM 157 3HG2 ILE 9 60.733 47.166 20.808
ATOM 158 CG1 ILE 9 61.850 45.060 23.400
ATOM 159 2HG1 ILE 9 62.909 45.302 23.315
ATOM 160 3HG1 ILE 9 61.590 44.935 24.451
ATOM 161 CD1 ILE 9 61.560 43.750 22.640
ATOM 162 1HD1 ILE 9 61.821 43.874 21.589
ATOM 163 2HD1 ILE 9 62.153 42.942 23.068
ATOM 164 3HD1 ILE 9 60.501 43.507 22.725
ATOM 165 C ILE 9 60.330 48.700 22.900
ATOM 166 O ILE 9 61.090 49.550 22.490
ATOM 167 N ASP 10 59.010 48.850 22.730
ATOM 168 H ASP 10 58.425 48.113 23.097
ATOM 169 CA ASP 10 58.390 49.900 21.990
ATOM 170 HA ASP 10 58.958 50.069 21.075
ATOM 171 CB ASP 10 56.930 49.570 21.610
ATOM 172 2HB ASP 10 56.585 48.910 22.406
ATOM 173 3HB ASP 10 56.323 50.476 21.601
ATOM 174 CG ASP 10 56.800 48.860 20.270
ATOM 175 OD1 ASP 10 57.640 49.170 19.350
ATOM 176 OD2 ASP 10 55.850 48.090 20.140
ATOM 177 C ASP 10 58.440 51.260 22.680
ATOM 178 O ASP 10 58.630 52.330 22.090
ATOM 179 N GLU 11 58.290 51.240 24.000
ATOM 180 H GLU 11 58.286 50.349 24.476
ATOM 181 CA GLU 11 58.170 52.480 24.820
ATOM 182 HA GLU 11 57.732 53.274 24.214
ATOM 183 CB GLU 11 57.270 52.250 26.060
ATOM 184 2HB GLU 11 57.783 51.494 26.654
ATOM 185 3HB GLU 11 57.272 53.197 26.599
ATOM 186 CG GLU 11 55.830 51.810 25.810
ATOM 187 2HG GLU 11 55.995 50.989 25.112
ATOM 188 3HG GLU 11 55.384 51.423 26.726
ATOM 189 CD GLU 11 54.890 52.830 25.180
ATOM 190 OE1 GLU 11 55.130 54.060 25.290
ATOM 191 OE2 GLU 11 53.840 52.430 24.680
ATOM 192 C GLU 11 59.600 52.840 25.320
ATOM 193 O GLU 11 60.150 53.870 24.910
ATOM 194 N GLY 12 60.370 51.940 25.920
ATOM 195 H GLY 12 60.032 50.988 25.924
ATOM 196 CA GLY 12 61.680 52.230 26.580
ATOM 197 2HA GLY 12 62.418 51.517 26.212
ATOM 198 3HA GLY 12 61.986 53.241 26.310
ATOM 199 C GLY 12 61.600 52.120 28.150
ATOM 200 O GLY 12 60.700 51.550 28.710
ATOM 201 N LEU 13 62.600 52.760 28.870
ATOM 202 H LEU 13 63.347 53.185 28.339
ATOM 203 CA LEU 13 62.620 52.890 30.280
ATOM 204 HA LEU 13 61.600 52.845 30.661
ATOM 205 CB LEU 13 63.430 51.780 30.930
ATOM 206 2HB LEU 13 62.918 50.834 30.754
ATOM 207 3HB LEU 13 64.367 51.795 30.373
ATOM 208 CG LEU 13 63.720 51.930 32.410
ATOM 209 HG LEU 13 64.328 52.831 32.487
ATOM 210 CD1 LEU 13 62.530 52.030 33.380
ATOM 211 1HD1 LEU 13 61.922 51.129 33.304
ATOM 212 2HD1 LEU 13 62.900 52.133 34.400
ATOM 213 3HD1 LEU 13 61.924 52.899 33.124
ATOM 214 CD2 LEU 13 64.440 50.690 32.880
ATOM 215 1HD2 LEU 13 65.372 50.579 32.326
ATOM 216 2HD2 LEU 13 64.658 50.777 33.944
ATOM 217 3HD2 LEU 13 63.810 49.817 32.709
ATOM 218 C LEU 13 63.300 54.220 30.610
ATOM 219 O LEU 13 64.410 54.440 30.100
ATOM 220 N ARG 14 62.640 55.140 31.290
ATOM 221 H ARG 14 61.695 54.891 31.545
ATOM 222 CA ARG 14 63.120 56.440 31.650
ATOM 223 HA ARG 14 64.205 56.412 31.747
ATOM 224 CB ARG 14 62.750 57.480 30.590
ATOM 225 2HB ARG 14 61.666 57.585 30.548
ATOM 226 3HB ARG 14 63.198 58.439 30.851
ATOM 227 CG ARG 14 63.270 57.030 29.230
ATOM 228 2HG ARG 14 64.338 56.835 29.325
ATOM 229 3HG ARG 14 62.756 56.107 28.961
ATOM 230 CD ARG 14 63.040 58.070 28.150
ATOM 231 2HD ARG 14 63.592 57.765 27.261
ATOM 232 3HD ARG 14 61.974 58.096 27.924
ATOM 233 NE ARG 14 63.470 59.410 28.530
ATOM 234 HE ARG 14 63.631 59.569 29.514
ATOM 235 CZ ARG 14 63.430 60.430 27.740
ATOM 236 NH1 ARG 14 63.260 60.290 26.460
ATOM 237 1HH1 ARG 14 63.156 59.366 26.066
ATOM 238 2HH1 ARG 14 63.233 61.106 25.865
ATOM 239 NH2 ARG 14 63.790 61.560 28.160
ATOM 240 1HH2 ARG 14 64.108 61.663 29.113
ATOM 241 2HH2 ARG 14 63.759 62.358 27.542
ATOM 242 C ARG 14 62.540 56.780 32.960
ATOM 243 O ARG 14 61.330 56.670 33.140
ATOM 244 N LEU 15 63.420 56.830 33.960
ATOM 245 H LEU 15 64.360 56.592 33.678
ATOM 246 CA LEU 15 63.160 57.040 35.360
ATOM 247 HA LEU 15 62.359 56.377 35.687
ATOM 248 CB LEU 15 64.400 56.750 36.190
ATOM 249 2HB LEU 15 65.233 57.309 35.764
ATOM 250 3HB LEU 15 64.230 57.078 37.216
ATOM 251 CG LEU 15 64.740 55.210 36.180
ATOM 252 HG LEU 15 64.978 54.934 35.153
ATOM 253 CD1 LEU 15 65.910 54.840 37.090
ATOM 254 1HD1 LEU 15 65.673 55.115 38.118
ATOM 255 2HD1 LEU 15 66.089 53.766 37.034
ATOM 256 3HD1 LEU 15 66.804 55.374 36.768
ATOM 257 CD2 LEU 15 63.530 54.330 36.640
ATOM 258 1HD2 LEU 15 62.686 54.493 35.970
ATOM 259 2HD2 LEU 15 63.815 53.278 36.616
ATOM 260 3HD2 LEU 15 63.245 54.605 37.655
ATOM 261 C LEU 15 62.560 58.450 35.630
ATOM 262 O LEU 15 61.740 58.610 36.540
ATOM 263 N LYS 16 63.020 59.560 35.000
ATOM 264 H LYS 16 63.863 59.430 34.459
ATOM 265 CA LYS 16 62.410 60.900 35.030
ATOM 266 HA LYS 16 62.077 61.206 36.022
ATOM 267 CB LYS 16 63.580 61.810 34.600
ATOM 268 2HB LYS 16 64.371 61.579 35.314
ATOM 269 3HB LYS 16 63.859 61.435 33.615
ATOM 270 CG LYS 16 63.380 63.340 34.530
ATOM 271 2HG LYS 16 62.887 63.568 33.585
ATOM 272 3HG LYS 16 62.731 63.629 35.357
ATOM 273 CD LYS 16 64.700 64.120 34.620
ATOM 274 2HD LYS 16 65.354 63.783 33.816
ATOM 275 3HD LYS 16 64.483 65.180 34.491
ATOM 276 CE LYS 16 65.400 63.900 35.980
ATOM 277 2HE LYS 16 64.743 64.313 36.746
ATOM 278 3HE LYS 16 65.489 62.823 36.121
ATOM 279 NZ LYS 16 66.750 64.530 36.090
ATOM 280 1HZ LYS 16 66.667 65.528 35.960
ATOM 281 2HZ LYS 16 67.137 64.340 37.004
ATOM 282 3HZ LYS 16 67.359 64.147 35.381
ATOM 283 C LYS 16 61.250 61.050 34.100
ATOM 284 O LYS 16 61.250 60.360 33.070
ATOM 285 N ILE 17 60.330 61.990 34.390
ATOM 286 H ILE 17 60.392 62.350 35.332
ATOM 287 CA ILE 17 59.220 62.500 33.500
ATOM 288 HA ILE 17 58.516 61.685 33.335
ATOM 289 CB ILE 17 58.480 63.700 34.110
ATOM 290 HB ILE 17 59.162 64.538 34.253
ATOM 291 CG2 ILE 17 57.380 64.100 33.130
ATOM 292 1HG2 ILE 17 56.698 63.262 32.987
ATOM 293 2HG2 ILE 17 56.830 64.952 33.529
ATOM 294 3HG2 ILE 17 57.826 64.372 32.173
ATOM 295 CG1 ILE 17 57.880 63.310 35.460
ATOM 296 2HG1 ILE 17 57.098 62.597 35.200
ATOM 297 3HG1 ILE 17 58.693 62.788 35.964
ATOM 298 CD1 ILE 17 57.300 64.390 36.400
ATOM 299 1HD1 ILE 17 56.486 64.912 35.896
ATOM 300 2HD1 ILE 17 56.922 63.918 37.307
ATOM 301 3HD1 ILE 17 58.082 65.103 36.661
ATOM 302 C ILE 17 59.750 62.890 32.120
ATOM 303 O ILE 17 60.590 63.760 31.930
ATOM 304 N TYR 18 59.310 62.130 31.140
ATOM 305 H TYR 18 58.907 61.230 31.357
ATOM 306 CA TYR 18 59.450 62.520 29.690
ATOM 307 HA TYR 18 59.986 63.462 29.576
ATOM 308 CB TYR 18 60.270 61.400 29.010
ATOM 309 2HB TYR 18 60.467 61.862 28.042
ATOM 310 3HB TYR 18 61.197 61.344 29.581
ATOM 311 CG TYR 18 59.720 60.000 28.800
ATOM 312 CD1 TYR 18 59.470 59.130 29.850
ATOM 313 HD1 TYR 18 59.649 59.511 30.855
ATOM 314 CE1 TYR 18 59.010 57.820 29.670
ATOM 315 HE1 TYR 18 58.844 57.165 30.525
ATOM 316 CZ TYR 18 58.740 57.360 28.370
ATOM 317 OH TYR 18 58.220 56.100 28.150
ATOM 318 HH TYR 18 58.075 55.607 28.961
ATOM 319 CE2 TYR 18 59.030 58.200 27.260
ATOM 320 HE2 TYR 18 58.885 57.835 26.243
ATOM 321 CD2 TYR 18 59.510 59.520 27.480
ATOM 322 HD2 TYR 18 59.720 60.172 26.632
ATOM 323 C TYR 18 58.040 62.710 29.120
ATOM 324 O TYR 18 57.080 62.760 29.930
ATOM 325 N LYS 19 57.830 62.750 27.840
ATOM 326 H LYS 19 58.601 62.699 27.190
ATOM 327 CA LYS 19 56.470 62.830 27.300
ATOM 328 HA LYS 19 55.794 62.707 28.146
ATOM 329 CB LYS 19 56.090 64.120 26.550
ATOM 330 2HB LYS 19 56.827 64.230 25.754
ATOM 331 3HB LYS 19 55.109 63.932 26.113
ATOM 332 CG LYS 19 56.040 65.420 27.390
ATOM 333 2HG LYS 19 55.727 65.114 28.388
ATOM 334 3HG LYS 19 57.066 65.786 27.428
ATOM 335 CD LYS 19 55.090 66.570 26.870
ATOM 336 2HD LYS 19 55.209 66.598 25.787
ATOM 337 3HD LYS 19 54.074 66.262 27.116
ATOM 338 CE LYS 19 55.360 67.990 27.460
ATOM 339 2HE LYS 19 54.823 68.116 28.400
ATOM 340 3HE LYS 19 56.427 68.131 27.630
ATOM 341 NZ LYS 19 54.890 68.970 26.500
ATOM 342 1HZ LYS 19 53.901 68.840 26.343
ATOM 343 2HZ LYS 19 55.054 69.899 26.860
ATOM 344 3HZ LYS 19 55.388 68.854 25.629
ATOM 345 C LYS 19 56.240 61.690 26.230
ATOM 346 O LYS 19 57.150 61.180 25.600
ATOM 347 N ASP 20 54.990 61.370 25.970
ATOM 348 H ASP 20 54.307 61.692 26.641
ATOM 349 CA ASP 20 54.540 60.480 24.890
ATOM 350 HA ASP 20 55.233 59.641 24.825
ATOM 351 CB ASP 20 53.150 59.940 25.100
ATOM 352 2HB ASP 20 53.075 58.945 24.661
ATOM 353 3HB ASP 20 53.073 59.864 26.185
ATOM 354 CG ASP 20 52.040 60.800 24.580
ATOM 355 OD1 ASP 20 52.160 62.020 24.720
ATOM 356 OD2 ASP 20 51.120 60.170 23.970
ATOM 357 C ASP 20 54.680 61.120 23.510
ATOM 358 O ASP 20 54.810 62.340 23.340
ATOM 359 N THR 21 54.410 60.330 22.480
ATOM 360 H THR 21 54.238 59.357 22.690
ATOM 361 CA THR 21 54.490 60.740 21.050
ATOM 362 HA THR 21 55.432 61.279 20.949
ATOM 363 CB THR 21 54.510 59.560 20.120
ATOM 364 HB THR 21 54.573 59.950 19.104
ATOM 365 CG2 THR 21 55.630 58.630 20.360
ATOM 366 1HG2 THR 21 55.567 58.239 21.376
ATOM 367 2HG2 THR 21 55.576 57.805 19.650
ATOM 368 3HG2 THR 21 56.575 59.158 20.232
ATOM 369 OG1 THR 21 53.370 58.770 20.320
ATOM 370 1HG THR 21 53.392 58.019 19.722
ATOM 371 C THR 21 53.420 61.760 20.580
ATOM 372 O THR 21 53.510 62.420 19.550
ATOM 373 N GLU 22 52.370 61.890 21.420
ATOM 374 H GLU 22 52.141 61.163 22.082
ATOM 375 CA GLU 22 51.390 63.000 21.220
ATOM 376 HA GLU 22 51.364 63.236 20.156
ATOM 377 CB GLU 22 49.950 62.670 21.690
ATOM 378 2HB GLU 22 50.024 62.364 22.734
ATOM 379 3HB GLU 22 49.380 63.596 21.623
ATOM 380 CG GLU 22 49.270 61.620 20.920
ATOM 381 2HG GLU 22 49.977 60.796 20.823
ATOM 382 3HG GLU 22 48.439 61.312 21.555
ATOM 383 CD GLU 22 48.730 62.010 19.510
ATOM 384 OE1 GLU 22 49.320 62.760 18.700
ATOM 385 OE2 GLU 22 47.650 61.550 19.100
ATOM 386 C GLU 22 51.780 64.410 21.720
ATOM 387 O GLU 22 51.850 65.320 20.940
ATOM 388 N GLY 23 52.120 64.480 23.040
ATOM 389 H GLY 23 51.935 63.652 23.587
ATOM 390 CA GLY 23 52.700 65.600 23.690
ATOM 391 2HA GLY 23 53.783 65.532 23.588
ATOM 392 3HA GLY 23 52.345 66.505 23.196
ATOM 393 C GLY 23 52.350 65.670 25.150
ATOM 394 O GLY 23 52.190 66.800 25.620
ATOM 395 N TYR 24 52.440 64.580 25.870
ATOM 396 H TYR 24 52.868 63.735 25.520
ATOM 397 CA TYR 24 51.870 64.560 27.200
ATOM 398 HA TYR 24 51.709 65.573 27.570
ATOM 399 CB TYR 24 50.510 63.840 27.130
ATOM 400 2HB TYR 24 50.666 62.779 26.934
ATOM 401 3HB TYR 24 50.167 63.972 28.156
ATOM 402 CG TYR 24 49.450 64.390 26.160
ATOM 403 CD1 TYR 24 49.030 65.710 26.110
ATOM 404 HD1 TYR 24 49.508 66.465 26.734
ATOM 405 CE1 TYR 24 47.960 66.080 25.230
ATOM 406 HE1 TYR 24 47.600 67.108 25.181
ATOM 407 CZ TYR 24 47.440 65.120 24.370
ATOM 408 OH TYR 24 46.340 65.580 23.700
ATOM 409 HH TYR 24 46.110 66.483 23.932
ATOM 410 CE2 TYR 24 47.950 63.840 24.300
ATOM 411 HE2 TYR 24 47.564 63.115 23.583
ATOM 412 CD2 TYR 24 48.980 63.480 25.170
ATOM 413 HD2 TYR 24 49.435 62.492 25.097
ATOM 414 C TYR 24 52.810 63.850 28.250
ATOM 415 O TYR 24 53.450 62.890 27.930
ATOM 416 N TYR 25 52.810 64.360 29.440
ATOM 417 H TYR 25 52.183 65.131 29.622
ATOM 418 CA TYR 25 53.680 63.940 30.480
ATOM 419 HA TYR 25 54.702 63.887 30.104
ATOM 420 CB TYR 25 53.640 64.930 31.660
ATOM 421 2HB TYR 25 52.628 65.019 32.055
ATOM 422 3HB TYR 25 54.271 64.425 32.391
ATOM 423 CG TYR 25 54.200 66.320 31.380
ATOM 424 CD1 TYR 25 55.570 66.460 31.110
ATOM 425 HD1 TYR 25 56.215 65.584 31.180
ATOM 426 CE1 TYR 25 56.120 67.720 30.750
ATOM 427 HE1 TYR 25 57.189 67.798 30.553
ATOM 428 CZ TYR 25 55.310 68.860 30.680
ATOM 429 OH TYR 25 55.870 70.020 30.400
ATOM 430 HH TYR 25 56.819 69.956 30.268
ATOM 431 CE2 TYR 25 53.900 68.720 30.880
ATOM 432 HE2 TYR 25 53.221 69.562 30.747
ATOM 433 CD2 TYR 25 53.390 67.450 31.260
ATOM 434 HD2 TYR 25 52.327 67.330 31.471
ATOM 435 C TYR 25 53.420 62.500 31.060
ATOM 436 O TYR 25 52.270 62.120 31.250
ATOM 437 N THR 26 54.550 61.770 31.090
ATOM 438 H THR 26 55.387 62.330 31.169
ATOM 439 CA THR 26 54.690 60.310 31.070
ATOM 440 HA THR 26 53.786 59.790 31.387
ATOM 441 CB THR 26 54.960 59.970 29.600
ATOM 442 HB THR 26 55.747 60.656 29.287
ATOM 443 CG2 THR 26 55.380 58.510 29.260
ATOM 444 1HG2 THR 26 54.593 57.823 29.572
ATOM 445 2HG2 THR 26 55.537 58.417 28.185
ATOM 446 3HG2 THR 26 56.304 58.266 29.784
ATOM 447 OG1 THR 26 53.800 60.220 28.870
ATOM 448 1HG THR 26 53.953 60.012 27.945
ATOM 449 C THR 26 55.880 59.930 31.920
ATOM 450 O THR 26 56.740 60.800 32.160
ATOM 451 N ILE 27 56.000 58.670 32.430
ATOM 452 H ILE 27 55.225 58.024 32.398
ATOM 453 CA ILE 27 57.200 58.260 33.100
ATOM 454 HA ILE 27 58.081 58.482 32.499
ATOM 455 CB ILE 27 57.340 58.940 34.500
ATOM 456 HB ILE 27 57.185 60.015 34.408
ATOM 457 CG2 ILE 27 56.280 58.350 35.440
ATOM 458 1HG2 ILE 27 56.434 57.275 35.533
ATOM 459 2HG2 ILE 27 56.365 58.815 36.422
ATOM 460 3HG2 ILE 27 55.287 58.540 35.033
ATOM 461 CG1 ILE 27 58.700 58.870 35.220
ATOM 462 2HG1 ILE 27 58.934 57.816 35.371
ATOM 463 3HG1 ILE 27 59.442 59.316 34.557
ATOM 464 CD1 ILE 27 58.720 59.590 36.560
ATOM 465 1HD1 ILE 27 57.979 59.145 37.223
ATOM 466 2HD1 ILE 27 59.709 59.498 37.008
ATOM 467 3HD1 ILE 27 58.486 60.644 36.410
ATOM 468 C ILE 27 57.270 56.700 33.240
ATOM 469 O ILE 27 56.300 55.950 33.240
ATOM 470 N GLY 28 58.500 56.270 33.580
ATOM 471 H GLY 28 59.218 56.973 33.685
ATOM 472 CA GLY 28 58.870 54.840 33.810
ATOM 473 2HA GLY 28 59.817 54.809 34.348
ATOM 474 3HA GLY 28 58.093 54.374 34.416
ATOM 475 C GLY 28 59.010 54.090 32.550
ATOM 476 O GLY 28 59.970 54.210 31.790
ATOM 477 N ILE 29 58.010 53.310 32.170
ATOM 478 H ILE 29 57.256 53.205 32.833
ATOM 479 CA ILE 29 57.920 52.580 30.880
ATOM 480 HA ILE 29 58.508 52.832 29.997
ATOM 481 CB ILE 29 58.080 51.100 31.190
ATOM 482 HB ILE 29 57.430 50.871 32.035
ATOM 483 CG2 ILE 29 57.720 50.170 29.990
ATOM 484 1HG2 ILE 29 58.370 50.398 29.145
ATOM 485 2HG2 ILE 29 57.857 49.129 30.283
ATOM 486 3HG2 ILE 29 56.681 50.332 29.703
ATOM 487 CG1 ILE 29 59.370 50.730 31.970
ATOM 488 2HG1 ILE 29 60.219 50.781 31.289
ATOM 489 3HG1 ILE 29 59.510 51.448 32.779
ATOM 490 CD1 ILE 29 59.270 49.350 32.540
ATOM 491 1HD1 ILE 29 59.131 48.632 31.732
ATOM 492 2HD1 ILE 29 60.185 49.113 33.082
ATOM 493 3HD1 ILE 29 58.421 49.299 33.222
ATOM 494 C ILE 29 56.540 52.950 30.340
ATOM 495 O ILE 29 55.490 52.420 30.710
ATOM 496 N GLY 30 56.530 53.960 29.520
ATOM 497 H GLY 30 57.431 54.405 29.422
ATOM 498 CA GLY 30 55.380 54.510 28.740
ATOM 499 2HA GLY 30 55.774 55.360 28.183
ATOM 500 3HA GLY 30 55.086 53.724 28.044
ATOM 501 C GLY 30 54.150 54.960 29.530
ATOM 502 O GLY 30 53.240 55.450 28.880
ATOM 503 N HIE 31 54.110 54.930 30.840
ATOM 504 H HIE 31 54.922 54.598 31.340
ATOM 505 CA HIE 31 52.840 55.240 31.640
ATOM 506 HA HIE 31 51.979 54.758 31.176
ATOM 507 CB HIE 31 52.980 54.720 33.060
ATOM 508 2HB HIE 31 52.918 53.632 33.057
ATOM 509 3HB HIE 31 53.976 55.026 33.379
ATOM 510 CG HIE 31 52.010 55.210 34.130
ATOM 511 ND1 HIE 31 50.690 54.750 34.320
ATOM 512 CE1 HIE 31 50.220 55.560 35.320
ATOM 513 HE1 HIE 31 49.181 55.453 35.633
ATOM 514 NE2 HIE 31 51.210 56.400 35.760
ATOM 515 HE2 HIE 31 51.120 57.049 36.528
ATOM 516 CD2 HIE 31 52.330 56.230 35.010
ATOM 517 HD2 HIE 31 53.208 56.850 35.193
ATOM 518 C HIE 31 52.480 56.680 31.590
ATOM 519 O HIE 31 53.270 57.420 32.200
ATOM 520 N LEU 32 51.430 57.070 30.910
ATOM 521 H LEU 32 51.096 56.329 30.311
ATOM 522 CA LEU 32 50.800 58.390 30.800
ATOM 523 HA LEU 32 51.534 59.102 30.423
ATOM 524 CB LEU 32 49.580 58.380 29.840
ATOM 525 2HB LEU 32 49.962 58.049 28.874
ATOM 526 3HB LEU 32 48.910 57.621 30.244
ATOM 527 CG LEU 32 48.800 59.720 29.660
ATOM 528 HG LEU 32 48.141 59.856 30.518
ATOM 529 CD1 LEU 32 49.730 60.880 29.560
ATOM 530 1HD1 LEU 32 50.389 60.745 28.702
ATOM 531 2HD1 LEU 32 49.155 61.798 29.435
ATOM 532 3HD1 LEU 32 50.327 60.947 30.469
ATOM 533 CD2 LEU 32 47.960 59.680 28.360
ATOM 534 1HD2 LEU 32 47.247 58.857 28.413
ATOM 535 2HD2 LEU 32 47.421 60.620 28.246
ATOM 536 3HD2 LEU 32 48.620 59.534 27.505
ATOM 537 C LEU 32 50.480 58.920 32.200
ATOM 538 O LEU 32 49.490 58.450 32.770
ATOM 539 N LEU 33 51.170 59.870 32.730
ATOM 540 H LEU 33 52.118 59.997 32.405
ATOM 541 CA LEU 33 50.740 60.610 33.900
ATOM 542 HA LEU 33 50.421 59.921 34.683
ATOM 543 CB LEU 33 51.930 61.480 34.450
ATOM 544 2HB LEU 33 52.280 62.103 33.627
ATOM 545 3HB LEU 33 51.478 62.111 35.215
ATOM 546 CG LEU 33 53.110 60.720 35.050
ATOM 547 HG LEU 33 53.512 59.953 34.388
ATOM 548 CD1 LEU 33 54.110 61.810 35.210
ATOM 549 1HD1 LEU 33 53.709 62.577 35.872
ATOM 550 2HD1 LEU 33 55.026 61.403 35.639
ATOM 551 3HD1 LEU 33 54.329 62.249 34.237
ATOM 552 CD2 LEU 33 52.780 60.090 36.400
ATOM 553 1HD2 LEU 33 51.956 59.387 36.282
ATOM 554 2HD2 LEU 33 53.655 59.563 36.779
ATOM 555 3HD2 LEU 33 52.493 60.870 37.105
ATOM 556 C LEU 33 49.420 61.410 33.800
ATOM 557 O LEU 33 48.520 61.160 34.580
ATOM 558 N THR 34 49.330 62.370 32.940
ATOM 559 H THR 34 50.139 62.610 32.385
ATOM 560 CA THR 34 48.070 63.160 32.740
ATOM 561 HA THR 34 47.297 62.395 32.806
ATOM 562 CB THR 34 47.840 64.200 33.880
ATOM 563 HB THR 34 47.611 63.660 34.798
ATOM 564 CG2 THR 34 49.080 65.080 34.100
ATOM 565 1HG2 THR 34 49.310 65.621 33.182
ATOM 566 2HG2 THR 34 48.883 65.792 34.901
ATOM 567 3HG2 THR 34 49.928 64.452 34.373
ATOM 568 OG1 THR 34 46.920 65.140 33.540
ATOM 569 1HG THR 34 46.810 65.757 34.267
ATOM 570 C THR 34 48.130 63.920 31.390
ATOM 571 O THR 34 49.230 64.280 30.940
ATOM 572 N LYS 35 47.000 64.270 30.740
ATOM 573 H LYS 35 46.148 63.775 30.962
ATOM 574 CA LYS 35 46.990 65.230 29.560
ATOM 575 HA LYS 35 47.864 65.054 28.933
ATOM 576 CB LYS 35 45.710 65.020 28.700
ATOM 577 2HB LYS 35 44.916 64.666 29.358
ATOM 578 3HB LYS 35 45.427 65.983 28.275
ATOM 579 CG LYS 35 45.930 63.990 27.550
ATOM 580 2HG LYS 35 46.880 64.254 27.086
ATOM 581 3HG LYS 35 46.019 63.016 28.031
ATOM 582 CD LYS 35 44.810 63.930 26.450
ATOM 583 2HD LYS 35 43.851 63.850 26.961
ATOM 584 3HD LYS 35 44.847 64.866 25.892
ATOM 585 CE LYS 35 44.980 62.700 25.440
ATOM 586 2HE LYS 35 45.875 62.853 24.837
ATOM 587 3HE LYS 35 45.082 61.778 26.013
ATOM 588 NZ LYS 35 43.780 62.600 24.540
ATOM 589 1HZ LYS 35 43.685 63.454 24.009
ATOM 590 2HZ LYS 35 43.898 61.821 23.907
ATOM 591 3HZ LYS 35 42.951 62.457 25.099
ATOM 592 C LYS 35 47.220 66.740 29.830
ATOM 593 O LYS 35 47.610 67.520 28.920
ATOM 594 N SER 36 47.120 67.210 31.060
ATOM 595 H SER 36 46.771 66.512 31.702
ATOM 596 CA SER 36 47.390 68.600 31.590
ATOM 597 HA SER 36 46.747 69.326 31.092
ATOM 598 CB SER 36 47.090 68.640 33.140
ATOM 599 2HB SER 36 46.042 68.404 33.326
ATOM 600 3HB SER 36 47.722 67.923 33.664
ATOM 601 OG SER 36 47.370 69.950 33.610
ATOM 602 HG SER 36 47.194 69.996 34.553
ATOM 603 C SER 36 48.810 68.930 31.260
ATOM 604 O SER 36 49.660 68.210 31.760
ATOM 605 N PRO 37 49.120 70.030 30.460
ATOM 606 CD PRO 37 48.080 70.860 29.880
ATOM 607 2HD PRO 37 47.470 71.314 30.661
ATOM 608 3HD PRO 37 47.444 70.272 29.219
ATOM 609 CG PRO 37 48.930 71.900 29.110
ATOM 610 2HG PRO 37 49.196 72.738 29.755
ATOM 611 3HG PRO 37 48.392 72.271 28.237
ATOM 612 CB PRO 37 50.200 71.080 28.680
ATOM 613 2HB PRO 37 51.039 71.741 28.463
ATOM 614 3HB PRO 37 50.099 70.347 27.880
ATOM 615 CA PRO 37 50.430 70.370 30.010
ATOM 616 HA PRO 37 51.005 69.471 29.786
ATOM 617 C PRO 37 51.110 71.140 31.140
ATOM 618 O PRO 37 51.620 72.250 30.970
ATOM 619 N SER 38 51.200 70.520 32.330
ATOM 620 H SER 38 50.850 69.572 32.320
ATOM 621 CA SER 38 51.620 71.080 33.590
ATOM 622 HA SER 38 52.235 71.952 33.367
ATOM 623 CB SER 38 50.480 71.510 34.540
ATOM 624 2HB SER 38 49.925 72.348 34.119
ATOM 625 3HB SER 38 49.799 70.679 34.724
ATOM 626 OG SER 38 51.070 71.900 35.740
ATOM 627 HG SER 38 50.388 72.175 36.357
ATOM 628 C SER 38 52.560 70.060 34.230
ATOM 629 O SER 38 52.050 69.020 34.610
ATOM 630 N LEU 39 53.860 70.290 34.310
ATOM 631 H LEU 39 54.205 71.138 33.883
ATOM 632 CA LEU 39 54.840 69.370 34.940
ATOM 633 HA LEU 39 54.771 68.347 34.569
ATOM 634 CB LEU 39 56.180 69.950 34.520
ATOM 635 2HB LEU 39 56.230 70.015 33.433
ATOM 636 3HB LEU 39 56.201 70.954 34.945
ATOM 637 CG LEU 39 57.380 69.150 35.040
ATOM 638 HG LEU 39 57.318 69.163 36.128
ATOM 639 CD1 LEU 39 57.450 67.700 34.550
ATOM 640 1HD1 LEU 39 57.513 67.686 33.462
ATOM 641 2HD1 LEU 39 58.332 67.216 34.970
ATOM 642 3HD1 LEU 39 56.556 67.165 34.869
ATOM 643 CD2 LEU 39 58.620 69.930 34.430
ATOM 644 1HD2 LEU 39 58.615 70.959 34.789
ATOM 645 2HD2 LEU 39 59.544 69.442 34.739
ATOM 646 3HD2 LEU 39 58.553 69.925 33.342
ATOM 647 C LEU 39 54.700 69.260 36.490
ATOM 648 O LEU 39 55.140 68.260 36.980
ATOM 649 N ASN 40 53.940 70.220 37.130
ATOM 650 H ASN 40 53.932 71.092 36.620
ATOM 651 CA ASN 40 53.390 70.200 38.430
ATOM 652 HA ASN 40 54.111 69.747 39.110
ATOM 653 CB ASN 40 53.050 71.600 38.940
ATOM 654 2HB ASN 40 52.609 72.092 38.073
ATOM 655 3HB ASN 40 52.363 71.667 39.783
ATOM 656 CG ASN 40 54.320 72.310 39.300
ATOM 657 OD1 ASN 40 54.950 71.990 40.320
ATOM 658 ND2 ASN 40 54.680 73.410 38.590
ATOM 659 1HD2 ASN 40 55.533 73.899 38.821
ATOM 660 2HD2 ASN 40 54.093 73.734 37.835
ATOM 661 C ASN 40 52.290 69.160 38.480
ATOM 662 O ASN 40 52.340 68.240 39.350
ATOM 663 N ALA 41 51.320 69.170 37.630
ATOM 664 H ALA 41 51.160 69.980 37.048
ATOM 665 CA ALA 41 50.300 68.090 37.630
ATOM 666 HA ALA 41 49.865 68.043 38.628
ATOM 667 CB ALA 41 49.200 68.540 36.630
ATOM 668 1HB ALA 41 49.618 68.583 35.624
ATOM 669 2HB ALA 41 48.376 67.827 36.650
ATOM 670 3HB ALA 41 48.833 69.527 36.913
ATOM 671 C ALA 41 50.890 66.730 37.420
ATOM 672 O ALA 41 50.620 65.840 38.260
ATOM 673 N ALA 42 51.880 66.540 36.520
ATOM 674 H ALA 42 52.079 67.271 35.852
ATOM 675 CA ALA 42 52.600 65.280 36.400
ATOM 676 HA ALA 42 51.883 64.491 36.172
ATOM 677 CB ALA 42 53.600 65.390 35.230
ATOM 678 1HB ALA 42 54.330 66.169 35.448
ATOM 679 2HB ALA 42 54.114 64.438 35.100
ATOM 680 3HB ALA 42 53.063 65.641 34.315
ATOM 681 C ALA 42 53.290 64.870 37.760
ATOM 682 O ALA 42 53.060 63.720 38.110
ATOM 683 N LYS 43 54.080 65.660 38.430
ATOM 684 H LYS 43 54.460 66.432 37.901
ATOM 685 CA LYS 43 54.560 65.450 39.780
ATOM 686 HA LYS 43 55.203 64.570 39.793
ATOM 687 CB LYS 43 55.380 66.680 40.320
ATOM 688 2HB LYS 43 54.755 67.563 40.189
ATOM 689 3HB LYS 43 55.549 66.510 41.383
ATOM 690 CG LYS 43 56.740 66.900 39.610
ATOM 691 2HG LYS 43 57.370 66.035 39.819
ATOM 692 3HG LYS 43 56.552 66.962 38.538
ATOM 693 CD LYS 43 57.410 68.100 40.050
ATOM 694 2HD LYS 43 56.733 68.949 39.959
ATOM 695 3HD LYS 43 57.713 67.987 41.091
ATOM 696 CE LYS 43 58.650 68.340 39.180
ATOM 697 2HE LYS 43 59.191 67.397 39.099
ATOM 698 3HE LYS 43 58.312 68.651 38.191
ATOM 699 NZ LYS 43 59.540 69.370 39.740
ATOM 700 1HZ LYS 43 59.854 69.082 40.656
ATOM 701 2HZ LYS 43 60.338 69.491 39.133
ATOM 702 3HZ LYS 43 59.039 70.244 39.815
ATOM 703 C LYS 43 53.510 65.040 40.810
ATOM 704 O LYS 43 53.840 64.310 41.690
ATOM 705 N SER 44 52.330 65.670 40.750
ATOM 706 H SER 44 52.267 66.549 40.256
ATOM 707 CA SER 44 51.150 65.220 41.550
ATOM 708 HA SER 44 51.393 65.132 42.609
ATOM 709 CB SER 44 50.050 66.310 41.380
ATOM 710 2HB SER 44 50.456 67.297 41.599
ATOM 711 3HB SER 44 49.656 66.297 40.364
ATOM 712 OG SER 44 48.990 66.010 42.310
ATOM 713 HG SER 44 48.296 66.668 42.227
ATOM 714 C SER 44 50.740 63.810 41.240
ATOM 715 O SER 44 50.710 63.000 42.150
ATOM 716 N GLU 45 50.250 63.490 40.040
ATOM 717 H GLU 45 50.326 64.158 39.286
ATOM 718 CA GLU 45 49.660 62.140 39.740
ATOM 719 HA GLU 45 48.774 61.975 40.353
ATOM 720 CB GLU 45 49.250 62.060 38.240
ATOM 721 2HB GLU 45 50.191 62.079 37.690
ATOM 722 3HB GLU 45 48.784 61.081 38.128
ATOM 723 CG GLU 45 48.320 63.130 37.690
ATOM 724 2HG GLU 45 48.827 64.094 37.739
ATOM 725 3HG GLU 45 48.074 62.901 36.653
ATOM 726 CD GLU 45 47.000 63.190 38.540
ATOM 727 OE1 GLU 45 46.030 62.470 38.170
ATOM 728 OE2 GLU 45 46.910 63.930 39.540
ATOM 729 C GLU 45 50.750 61.100 39.960
ATOM 730 O GLU 45 50.450 59.940 40.130
ATOM 731 N LEU 46 52.020 61.520 40.000
ATOM 732 H LEU 46 52.192 62.496 39.806
ATOM 733 CA LEU 46 53.180 60.640 40.240
ATOM 734 HA LEU 46 53.078 59.682 39.730
ATOM 735 CB LEU 46 54.420 61.390 39.650
ATOM 736 2HB LEU 46 54.374 61.598 38.581
ATOM 737 3HB LEU 46 54.433 62.330 40.203
ATOM 738 CG LEU 46 55.690 60.600 39.960
ATOM 739 HG LEU 46 55.704 60.334 41.017
ATOM 740 CD1 LEU 46 55.720 59.290 39.090
ATOM 741 1HD1 LEU 46 55.707 59.555 38.033
ATOM 742 2HD1 LEU 46 56.626 58.727 39.312
ATOM 743 3HD1 LEU 46 54.847 58.679 39.322
ATOM 744 CD2 LEU 46 56.840 61.460 39.430
ATOM 745 1HD2 LEU 46 56.836 62.425 39.937
ATOM 746 2HD2 LEU 46 57.788 60.956 39.618
ATOM 747 3HD2 LEU 46 56.716 61.613 38.358
ATOM 748 C LEU 46 53.280 60.340 41.790
ATOM 749 O LEU 46 53.220 59.170 42.270
ATOM 750 N ASP 47 53.420 61.400 42.630
ATOM 751 H ASP 47 53.598 62.331 42.282
ATOM 752 CA ASP 47 53.420 61.190 44.070
ATOM 753 HA ASP 47 54.259 60.546 44.331
ATOM 754 CB ASP 47 53.550 62.530 44.870
ATOM 755 2HB ASP 47 52.737 63.133 44.466
ATOM 756 3HB ASP 47 53.345 62.297 45.915
ATOM 757 CG ASP 47 54.860 63.310 44.770
ATOM 758 OD1 ASP 47 55.900 62.720 44.390
ATOM 759 OD2 ASP 47 54.810 64.520 45.140
ATOM 760 C ASP 47 52.200 60.420 44.550
ATOM 761 O ASP 47 52.320 59.610 45.500
ATOM 762 N LYS 48 51.040 60.640 43.910
ATOM 763 H LYS 48 51.095 61.373 43.217
ATOM 764 CA LYS 48 49.760 59.960 44.100
ATOM 765 HA LYS 48 49.427 60.033 45.135
ATOM 766 CB LYS 48 48.720 60.650 43.200
ATOM 767 2HB LYS 48 49.207 60.934 42.267
ATOM 768 3HB LYS 48 47.921 59.939 42.990
ATOM 769 CG LYS 48 48.130 61.900 43.870
ATOM 770 2HG LYS 48 47.454 61.578 44.662
ATOM 771 3HG LYS 48 48.948 62.476 44.303
ATOM 772 CD LYS 48 47.350 62.790 42.850
ATOM 773 2HD LYS 48 47.233 63.759 43.335
ATOM 774 3HD LYS 48 48.007 62.893 41.987
ATOM 775 CE LYS 48 45.980 62.280 42.390
ATOM 776 2HE LYS 48 46.141 61.390 41.782
ATOM 777 3HE LYS 48 45.406 62.014 43.278
ATOM 778 NZ LYS 48 45.230 63.290 41.600
ATOM 779 1HZ LYS 48 45.761 63.536 40.777
ATOM 780 2HZ LYS 48 44.338 62.906 41.322
ATOM 781 3HZ LYS 48 45.081 64.115 42.163
ATOM 782 C LYS 48 49.880 58.500 43.720
ATOM 783 O LYS 48 49.620 57.640 44.580
ATOM 784 N ALA 49 50.250 58.110 42.500
ATOM 785 H ALA 49 50.373 58.791 41.764
ATOM 786 CA ALA 49 50.290 56.670 42.140
ATOM 787 HA ALA 49 49.334 56.305 42.516
ATOM 788 CB ALA 49 50.310 56.510 40.610
ATOM 789 1HB ALA 49 51.264 56.863 40.220
ATOM 790 2HB ALA 49 50.179 55.459 40.352
ATOM 791 3HB ALA 49 49.500 57.094 40.172
ATOM 792 C ALA 49 51.370 55.840 42.830
ATOM 793 O ALA 49 51.100 54.650 43.090
ATOM 794 N ILE 50 52.470 56.460 43.240
ATOM 795 H ILE 50 52.579 57.428 42.974
ATOM 796 CA ILE 50 53.550 55.820 43.970
ATOM 797 HA ILE 50 53.629 54.759 43.731
ATOM 798 CB ILE 50 54.930 56.480 43.830
ATOM 799 HB ILE 50 54.785 57.543 44.021
ATOM 800 CG2 ILE 50 56.010 55.940 44.760
ATOM 801 1HG2 ILE 50 56.156 54.877 44.569
ATOM 802 2HG2 ILE 50 56.944 56.473 44.581
ATOM 803 3HG2 ILE 50 55.703 56.084 45.796
ATOM 804 CG1 ILE 50 55.510 56.530 42.450
ATOM 805 2HG1 ILE 50 54.719 56.922 41.810
ATOM 806 3HG1 ILE 50 56.328 57.249 42.498
ATOM 807 CD1 ILE 50 56.010 55.250 41.890
ATOM 808 1HD1 ILE 50 55.193 54.530 41.841
ATOM 809 2HD1 ILE 50 56.404 55.420 40.888
ATOM 810 3HD1 ILE 50 56.801 54.858 42.529
ATOM 811 C ILE 50 53.290 55.670 45.520
ATOM 812 O ILE 50 53.480 54.630 46.120
ATOM 813 N GLY 51 53.090 56.850 46.130
ATOM 814 H GLY 51 53.115 57.682 45.558
ATOM 815 CA GLY 51 52.840 57.000 47.560
ATOM 816 2HA GLY 51 51.794 57.271 47.700
ATOM 817 3HA GLY 51 53.035 56.044 48.045
ATOM 818 C GLY 51 53.720 58.070 48.200
ATOM 819 O GLY 51 53.270 59.120 48.700
ATOM 820 N ARG 52 54.970 57.780 48.300
ATOM 821 H ARG 52 55.213 56.819 48.109
ATOM 822 CA ARG 52 56.020 58.680 48.750
ATOM 823 HA ARG 52 55.799 59.015 49.763
ATOM 824 CB ARG 52 57.400 57.980 48.750
ATOM 825 2HB ARG 52 58.047 58.566 49.403
ATOM 826 3HB ARG 52 57.248 56.991 49.183
ATOM 827 CG ARG 52 58.050 57.840 47.390
ATOM 828 2HG ARG 52 57.287 57.698 46.625
ATOM 829 3HG ARG 52 58.632 58.733 47.161
ATOM 830 CD ARG 52 59.000 56.590 47.420
ATOM 831 2HD ARG 52 59.831 56.772 48.102
ATOM 832 3HD ARG 52 58.446 55.711 47.750
ATOM 833 NE ARG 52 59.540 56.330 46.080
ATOM 834 HE ARG 52 59.005 55.660 45.547
ATOM 835 CZ ARG 52 60.530 56.950 45.490
ATOM 836 NH1 ARG 52 61.270 57.830 46.140
ATOM 837 1HH1 ARG 52 61.073 58.032 47.110
ATOM 838 2HH1 ARG 52 62.029 58.296 45.664
ATOM 839 NH2 ARG 52 60.930 56.660 44.310
ATOM 840 1HH2 ARG 52 60.474 55.922 43.793
ATOM 841 2HH2 ARG 52 61.700 57.171 43.901
ATOM 842 C ARG 52 56.160 60.050 47.970
ATOM 843 O ARG 52 55.620 60.210 46.930
ATOM 844 N ASN 53 56.950 60.930 48.540
ATOM 845 H ASN 53 57.160 60.908 49.528
ATOM 846 CA ASN 53 57.550 62.000 47.720
ATOM 847 HA ASN 53 56.767 62.462 47.119
ATOM 848 CB ASN 53 58.230 63.100 48.580
ATOM 849 2HB ASN 53 58.850 62.506 49.252
ATOM 850 3HB ASN 53 58.856 63.814 48.045
ATOM 851 CG ASN 53 57.190 63.890 49.430
ATOM 852 OD1 ASN 53 56.290 64.440 48.870
ATOM 853 ND2 ASN 53 57.430 64.090 50.750
ATOM 854 1HD2 ASN 53 56.762 64.601 51.310
ATOM 855 2HD2 ASN 53 58.275 63.727 51.167
ATOM 856 C ASN 53 58.640 61.470 46.740
ATOM 857 O ASN 53 59.680 61.060 47.190
ATOM 858 N THR 54 58.390 61.690 45.460
ATOM 859 H THR 54 57.486 62.082 45.240
ATOM 860 CA THR 54 59.300 61.350 44.340
ATOM 861 HA THR 54 60.021 60.641 44.747
ATOM 862 CB THR 54 58.540 60.670 43.180
ATOM 863 HB THR 54 59.275 60.401 42.421
ATOM 864 CG2 THR 54 57.760 59.410 43.610
ATOM 865 1HG2 THR 54 57.025 59.679 44.368
ATOM 866 2HG2 THR 54 57.251 58.985 42.745
ATOM 867 3HG2 THR 54 58.453 58.676 44.021
ATOM 868 OG1 THR 54 57.560 61.500 42.690
ATOM 869 1HG THR 54 57.099 61.061 41.971
ATOM 870 C THR 54 60.020 62.630 43.850
ATOM 871 O THR 54 61.210 62.600 43.600
ATOM 872 N ASN 55 59.370 63.800 43.730
ATOM 873 H ASN 55 58.474 63.904 44.185
ATOM 874 CA ASN 55 59.820 64.890 42.760
ATOM 875 HA ASN 55 58.953 65.443 42.399
ATOM 876 CB ASN 55 60.790 65.890 43.470
ATOM 877 2HB ASN 55 60.486 66.024 44.508
ATOM 878 3HB ASN 55 61.777 65.429 43.437
ATOM 879 CG ASN 55 60.870 67.270 42.800
ATOM 880 OD1 ASN 55 60.360 67.490 41.700
ATOM 881 ND2 ASN 55 61.470 68.220 43.480
ATOM 882 1HD2 ASN 55 61.550 69.146 43.085
ATOM 883 2HD2 ASN 55 61.849 68.020 44.395
ATOM 884 C ASN 55 60.340 64.330 41.430
ATOM 885 O ASN 55 61.480 64.570 41.110
ATOM 886 N GLY 56 59.440 63.860 40.580
ATOM 887 H GLY 56 58.539 63.574 40.936
ATOM 888 CA GLY 56 59.700 63.730 39.090
ATOM 889 2HA GLY 56 58.713 63.590 38.649
ATOM 890 3HA GLY 56 60.095 64.701 38.793
ATOM 891 C GLY 56 60.630 62.640 38.580
ATOM 892 O GLY 56 60.810 62.520 37.350
ATOM 893 N VAL 57 61.110 61.770 39.450
ATOM 894 H VAL 57 60.790 61.955 40.390
ATOM 895 CA VAL 57 62.010 60.620 39.230
ATOM 896 HA VAL 57 61.814 60.176 38.254
ATOM 897 CB VAL 57 63.510 61.050 39.290
ATOM 898 HB VAL 57 63.872 60.917 40.310
ATOM 899 CG1 VAL 57 64.390 60.180 38.300
ATOM 900 1HG1 VAL 57 64.029 60.313 37.280
ATOM 901 2HG1 VAL 57 65.430 60.500 38.361
ATOM 902 3HG1 VAL 57 64.317 59.128 38.577
ATOM 903 CG2 VAL 57 63.820 62.500 38.940
ATOM 904 1HG2 VAL 57 63.295 63.161 39.630
ATOM 905 2HG2 VAL 57 64.893 62.672 39.019
ATOM 906 3HG2 VAL 57 63.494 62.706 37.921
ATOM 907 C VAL 57 61.790 59.540 40.300
ATOM 908 O VAL 57 61.440 59.830 41.440
ATOM 909 N ILE 58 61.880 58.270 39.880
ATOM 910 H ILE 58 62.258 58.186 38.947
ATOM 911 CA ILE 58 61.480 56.990 40.620
ATOM 912 HA ILE 58 61.471 57.041 41.709
ATOM 913 CB ILE 58 60.040 56.610 40.100
ATOM 914 HB ILE 58 59.860 55.567 40.360
ATOM 915 CG2 ILE 58 58.950 57.470 40.690
ATOM 916 1HG2 ILE 58 59.129 58.513 40.430
ATOM 917 2HG2 ILE 58 57.985 57.158 40.292
ATOM 918 3HG2 ILE 58 58.948 57.361 41.775
ATOM 919 CG1 ILE 58 59.970 56.600 38.570
ATOM 920 2HG1 ILE 58 60.131 57.631 38.255
ATOM 921 3HG1 ILE 58 60.804 55.984 38.235
ATOM 922 CD1 ILE 58 58.680 56.080 37.960
ATOM 923 1HD1 ILE 58 57.845 56.696 38.294
ATOM 924 2HD1 ILE 58 58.749 56.121 36.873
ATOM 925 3HD1 ILE 58 58.519 55.049 38.274
ATOM 926 C ILE 58 62.500 55.840 40.330
ATOM 927 O ILE 58 63.600 56.040 39.800
ATOM 928 N THR 59 62.190 54.640 40.910
ATOM 929 H THR 59 61.406 54.529 41.537
ATOM 930 CA THR 59 63.090 53.520 40.730
ATOM 931 HA THR 59 64.004 53.947 40.317
ATOM 932 CB THR 59 63.430 52.840 42.110
ATOM 933 HB THR 59 64.101 52.001 41.927
ATOM 934 CG2 THR 59 64.100 53.830 43.070
ATOM 935 1HG2 THR 59 63.429 54.669 43.254
ATOM 936 2HG2 THR 59 64.322 53.329 44.013
ATOM 937 3HG2 THR 59 65.026 54.196 42.627
ATOM 938 OG1 THR 59 62.240 52.470 42.770
ATOM 939 1HG THR 59 62.455 52.057 43.609
ATOM 940 C THR 59 62.530 52.480 39.670
ATOM 941 O THR 59 61.390 52.670 39.250
ATOM 942 N LYS 60 63.390 51.500 39.320
ATOM 943 H LYS 60 64.291 51.447 39.774
ATOM 944 CA LYS 60 63.110 50.560 38.180
ATOM 945 HA LYS 60 62.698 51.142 37.356
ATOM 946 CB LYS 60 64.340 49.810 37.680
ATOM 947 2HB LYS 60 65.090 50.573 37.472
ATOM 948 3HB LYS 60 64.672 49.193 38.515
ATOM 949 CG LYS 60 64.160 48.980 36.510
ATOM 950 2HG LYS 60 63.670 48.059 36.827
ATOM 951 3HG LYS 60 63.511 49.516 35.817
ATOM 952 CD LYS 60 65.450 48.650 35.830
ATOM 953 2HD LYS 60 65.888 49.548 35.395
ATOM 954 3HD LYS 60 66.151 48.213 36.541
ATOM 955 CE LYS 60 65.150 47.630 34.710
ATOM 956 2HE LYS 60 64.207 47.953 34.269
ATOM 957 3HE LYS 60 65.952 47.754 33.983
ATOM 958 NZ LYS 60 65.050 46.190 35.100
ATOM 959 1HZ LYS 60 64.306 46.075 35.774
ATOM 960 2HZ LYS 60 64.852 45.632 34.281
ATOM 961 3HZ LYS 60 65.924 45.890 35.508
ATOM 962 C LYS 60 62.010 49.600 38.510
ATOM 963 O LYS 60 61.050 49.490 37.740
ATOM 964 N ASP 61 61.950 48.970 39.670
ATOM 965 H ASP 61 62.863 48.935 40.101
ATOM 966 CA ASP 61 60.820 48.180 40.310
ATOM 967 HA ASP 61 60.556 47.337 39.672
ATOM 968 CB ASP 61 61.240 47.640 41.690
ATOM 969 2HB ASP 61 61.504 48.634 42.051
ATOM 970 3HB ASP 61 60.598 47.147 42.420
ATOM 971 CG ASP 61 62.520 46.810 41.490
ATOM 972 OD1 ASP 61 62.540 45.870 40.640
ATOM 973 OD2 ASP 61 63.300 46.870 42.470
ATOM 974 C ASP 61 59.480 48.900 40.330
ATOM 975 O ASP 61 58.500 48.350 39.870
ATOM 976 N GLU 62 59.470 50.100 40.890
ATOM 977 H GLU 62 60.295 50.424 41.374
ATOM 978 CA GLU 62 58.320 51.000 40.800
ATOM 979 HA GLU 62 57.458 50.602 41.336
ATOM 980 CB GLU 62 58.740 52.340 41.460
ATOM 981 2HB GLU 62 59.729 52.599 41.082
ATOM 982 3HB GLU 62 58.023 53.100 41.151
ATOM 983 CG GLU 62 58.780 52.270 42.970
ATOM 984 2HG GLU 62 57.706 52.239 43.156
ATOM 985 3HG GLU 62 59.254 51.407 43.437
ATOM 986 CD GLU 62 59.370 53.570 43.570
ATOM 987 OE1 GLU 62 60.150 54.260 42.890
ATOM 988 OE2 GLU 62 59.270 53.830 44.800
ATOM 989 C GLU 62 57.910 51.310 39.390
ATOM 990 O GLU 62 56.720 51.340 39.170
ATOM 991 N ALA 63 58.780 51.690 38.440
ATOM 992 H ALA 63 59.716 51.906 38.751
ATOM 993 CA ALA 63 58.460 51.860 37.000
ATOM 994 HA ALA 63 57.799 52.722 36.909
ATOM 995 CB ALA 63 59.720 52.120 36.170
ATOM 996 1HB ALA 63 60.388 51.262 36.244
ATOM 997 2HB ALA 63 59.443 52.276 35.127
ATOM 998 3HB ALA 63 60.227 53.008 36.547
ATOM 999 C ALA 63 57.720 50.620 36.420
ATOM 1000 O ALA 63 56.680 50.780 35.780
ATOM 1001 N GLU 64 58.330 49.450 36.550
ATOM 1002 H GLU 64 59.302 49.465 36.824
ATOM 1003 CA GLU 64 57.720 48.140 36.180
ATOM 1004 HA GLU 64 57.478 48.103 35.118
ATOM 1005 CB GLU 64 58.730 47.070 36.480
ATOM 1006 2HB GLU 64 59.072 47.188 37.508
ATOM 1007 3HB GLU 64 58.255 46.096 36.365
ATOM 1008 CG GLU 64 59.940 47.170 35.520
ATOM 1009 2HG GLU 64 59.476 46.912 34.568
ATOM 1010 3HG GLU 64 60.373 48.168 35.454
ATOM 1011 CD GLU 64 61.070 46.130 35.850
ATOM 1012 OE1 GLU 64 62.100 46.000 35.130
ATOM 1013 OE2 GLU 64 60.890 45.280 36.780
ATOM 1014 C GLU 64 56.380 47.900 36.810
ATOM 1015 O GLU 64 55.510 47.380 36.110
ATOM 1016 N LYS 65 56.190 48.310 38.100
ATOM 1017 H LYS 65 56.944 48.762 38.598
ATOM 1018 CA LYS 65 54.950 48.080 38.800
ATOM 1019 HA LYS 65 54.663 47.029 38.758
ATOM 1020 CB LYS 65 55.170 48.480 40.300
ATOM 1021 2HB LYS 65 56.033 47.891 40.611
ATOM 1022 3HB LYS 65 55.445 49.534 40.259
ATOM 1023 CG LYS 65 54.040 48.290 41.300
ATOM 1024 2HG LYS 65 53.144 48.799 40.944
ATOM 1025 3HG LYS 65 53.830 47.227 41.421
ATOM 1026 CD LYS 65 54.460 48.880 42.640
ATOM 1027 2HD LYS 65 55.469 48.564 42.905
ATOM 1028 3HD LYS 65 54.415 49.969 42.617
ATOM 1029 CE LYS 65 53.470 48.350 43.680
ATOM 1030 2HE LYS 65 52.487 48.363 43.209
ATOM 1031 3HE LYS 65 53.759 47.320 43.889
ATOM 1032 NZ LYS 65 53.420 49.110 44.940
ATOM 1033 1HZ LYS 65 53.152 50.064 44.747
ATOM 1034 2HZ LYS 65 52.743 48.689 45.560
ATOM 1035 3HZ LYS 65 54.331 49.098 45.377
ATOM 1036 C LYS 65 53.820 48.890 38.160
ATOM 1037 O LYS 65 52.820 48.290 37.710
ATOM 1038 N LEU 66 54.110 50.220 38.030
ATOM 1039 H LEU 66 54.925 50.557 38.522
ATOM 1040 CA LEU 66 53.280 51.200 37.290
ATOM 1041 HA LEU 66 52.361 51.328 37.862
ATOM 1042 CB LEU 66 53.920 52.620 37.040
ATOM 1043 2HB LEU 66 54.856 52.437 36.512
ATOM 1044 3HB LEU 66 53.230 53.149 36.383
ATOM 1045 CG LEU 66 54.200 53.490 38.310
ATOM 1046 HG LEU 66 54.711 52.885 39.059
ATOM 1047 CD1 LEU 66 55.080 54.680 37.930
ATOM 1048 1HD1 LEU 66 54.570 55.285 37.181
ATOM 1049 2HD1 LEU 66 55.275 55.286 38.815
ATOM 1050 3HD1 LEU 66 56.024 54.319 37.523
ATOM 1051 CD2 LEU 66 52.930 54.040 38.950
ATOM 1052 1HD2 LEU 66 52.287 53.213 39.252
ATOM 1053 2HD2 LEU 66 53.192 54.634 39.825
ATOM 1054 3HD2 LEU 66 52.402 54.666 38.231
ATOM 1055 C LEU 66 52.820 50.750 35.970
ATOM 1056 O LEU 66 51.620 50.800 35.620
ATOM 1057 N PHE 67 53.820 50.260 35.190
ATOM 1058 H PHE 67 54.748 50.461 35.536
ATOM 1059 CA PHE 67 53.690 49.600 33.870
ATOM 1060 HA PHE 67 53.171 50.246 33.162
ATOM 1061 CB PHE 67 55.080 49.320 33.340
ATOM 1062 2HB PHE 67 55.539 50.227 32.947
ATOM 1063 3HB PHE 67 55.664 48.955 34.185
ATOM 1064 CG PHE 67 55.190 48.270 32.250
ATOM 1065 CD1 PHE 67 54.510 48.460 31.040
ATOM 1066 HD1 PHE 67 53.879 49.346 30.969
ATOM 1067 CE1 PHE 67 54.610 47.570 29.940
ATOM 1068 HE1 PHE 67 53.953 47.664 29.076
ATOM 1069 CZ PHE 67 55.610 46.520 29.980
ATOM 1070 HZ PHE 67 55.885 45.931 29.106
ATOM 1071 CE2 PHE 67 56.250 46.270 31.250
ATOM 1072 HE2 PHE 67 56.925 45.419 31.342
ATOM 1073 CD2 PHE 67 56.010 47.120 32.380
ATOM 1074 HD2 PHE 67 56.459 46.884 33.345
ATOM 1075 C PHE 67 52.790 48.360 33.930
ATOM 1076 O PHE 67 51.810 48.290 33.220
ATOM 1077 N ASN 68 52.980 47.500 34.930
ATOM 1078 H ASN 68 53.832 47.629 35.456
ATOM 1079 CA ASN 68 52.130 46.290 35.230
ATOM 1080 HA ASN 68 52.034 45.705 34.315
ATOM 1081 CB ASN 68 52.710 45.390 36.330
ATOM 1082 2HB ASN 68 53.229 45.921 37.128
ATOM 1083 3HB ASN 68 51.867 44.841 36.749
ATOM 1084 CG ASN 68 53.660 44.410 35.710
ATOM 1085 OD1 ASN 68 53.250 43.310 35.280
ATOM 1086 ND2 ASN 68 54.960 44.820 35.540
ATOM 1087 1HD2 ASN 68 55.634 44.192 35.126
ATOM 1088 2HD2 ASN 68 55.236 45.747 35.830
ATOM 1089 C ASN 68 50.600 46.650 35.540
ATOM 1090 O ASN 68 49.710 46.050 34.850
ATOM 1091 N GLN 69 50.410 47.680 36.380
ATOM 1092 H GLN 69 51.212 47.949 36.932
ATOM 1093 CA GLN 69 49.170 48.370 36.600
ATOM 1094 HA GLN 69 48.372 47.681 36.875
ATOM 1095 CB GLN 69 49.400 49.340 37.760
ATOM 1096 2HB GLN 69 50.281 49.926 37.498
ATOM 1097 3HB GLN 69 48.527 49.992 37.791
ATOM 1098 CG GLN 69 49.610 48.680 39.170
ATOM 1099 2HG GLN 69 48.647 48.230 39.412
ATOM 1100 3HG GLN 69 50.385 47.913 39.194
ATOM 1101 CD GLN 69 49.930 49.720 40.210
ATOM 1102 OE1 GLN 69 49.720 50.930 39.950
ATOM 1103 NE2 GLN 69 50.510 49.350 41.280
ATOM 1104 1HE2 GLN 69 50.734 50.031 41.991
ATOM 1105 2HE2 GLN 69 50.744 48.377 41.413
ATOM 1106 C GLN 69 48.570 49.140 35.370
ATOM 1107 O GLN 69 47.390 49.230 35.140
ATOM 1108 N ASP 70 49.400 49.580 34.390
ATOM 1109 H ASP 70 50.376 49.551 34.647
ATOM 1110 CA ASP 70 49.030 50.210 33.090
ATOM 1111 HA ASP 70 48.039 50.657 33.161
ATOM 1112 CB ASP 70 50.040 51.310 32.730
ATOM 1113 2HB ASP 70 50.572 51.709 33.594
ATOM 1114 3HB ASP 70 50.744 50.796 32.076
ATOM 1115 CG ASP 70 49.400 52.420 31.990
ATOM 1116 OD1 ASP 70 49.640 52.510 30.750
ATOM 1117 OD2 ASP 70 48.570 53.120 32.610
ATOM 1118 C ASP 70 48.820 49.270 31.930
ATOM 1119 O ASP 70 48.060 49.640 31.030
ATOM 1120 N VAL 71 49.390 48.030 31.870
ATOM 1121 H VAL 71 50.066 47.759 32.570
ATOM 1122 CA VAL 71 49.030 47.020 30.780
ATOM 1123 HA VAL 71 48.992 47.579 29.845
ATOM 1124 CB VAL 71 50.020 45.800 30.600
ATOM 1125 HB VAL 71 50.097 45.302 31.566
ATOM 1126 CG1 VAL 71 49.580 44.800 29.550
ATOM 1127 1HG1 VAL 71 49.503 45.297 28.583
ATOM 1128 2HG1 VAL 71 50.311 43.994 29.486
ATOM 1129 3HG1 VAL 71 48.609 44.388 29.824
ATOM 1130 CG2 VAL 71 51.430 46.250 30.160
ATOM 1131 1HG2 VAL 71 51.850 46.917 30.912
ATOM 1132 2HG2 VAL 71 52.073 45.377 30.050
ATOM 1133 3HG2 VAL 71 51.364 46.774 29.207
ATOM 1134 C VAL 71 47.670 46.500 31.230
ATOM 1135 O VAL 71 46.720 46.520 30.430
ATOM 1136 N ASP 72 47.520 46.070 32.500
ATOM 1137 H ASP 72 48.369 45.743 32.938
ATOM 1138 CA ASP 72 46.210 45.750 33.160
ATOM 1139 HA ASP 72 45.794 44.852 32.704
ATOM 1140 CB ASP 72 46.370 45.500 34.720
ATOM 1141 2HB ASP 72 47.003 44.655 34.992
ATOM 1142 3HB ASP 72 46.839 46.426 35.052
ATOM 1143 CG ASP 72 44.990 45.350 35.400
ATOM 1144 OD1 ASP 72 44.480 44.210 35.340
ATOM 1145 OD2 ASP 72 44.550 46.310 36.090
ATOM 1146 C ASP 72 45.030 46.610 32.770
ATOM 1147 O ASP 72 43.950 46.100 32.320
ATOM 1148 N ALA 73 45.100 47.890 33.110
ATOM 1149 H ALA 73 45.847 48.094 33.758
ATOM 1150 CA ALA 73 44.200 49.000 32.700
ATOM 1151 HA ALA 73 43.298 48.988 33.312
ATOM 1152 CB ALA 73 44.910 50.320 32.910
ATOM 1153 1HB ALA 73 45.811 50.350 32.297
ATOM 1154 2HB ALA 73 44.249 51.138 32.624
ATOM 1155 3HB ALA 73 45.183 50.423 33.960
ATOM 1156 C ALA 73 43.760 48.840 31.250
ATOM 1157 O ALA 73 42.610 48.810 30.940
ATOM 1158 N ALA 74 44.750 48.820 30.340
ATOM 1159 H ALA 74 45.664 48.938 30.753
ATOM 1160 CA ALA 74 44.650 48.750 28.870
ATOM 1161 HA ALA 74 44.115 49.658 28.591
ATOM 1162 CB ALA 74 46.100 48.800 28.230
ATOM 1163 1HB ALA 74 46.645 47.893 28.493
ATOM 1164 2HB ALA 74 46.017 48.872 27.146
ATOM 1165 3HB ALA 74 46.636 49.669 28.611
ATOM 1166 C ALA 74 43.880 47.560 28.300
ATOM 1167 O ALA 74 42.920 47.690 27.500
ATOM 1168 N VAL 75 44.270 46.370 28.720
ATOM 1169 H VAL 75 45.087 46.384 29.314
ATOM 1170 CA VAL 75 43.620 45.030 28.420
ATOM 1171 HA VAL 75 43.519 44.756 27.370
ATOM 1172 CB VAL 75 44.240 43.860 29.170
ATOM 1173 HB VAL 75 44.466 44.269 30.155
ATOM 1174 CG1 VAL 75 43.450 42.530 29.330
ATOM 1175 1HG1 VAL 75 43.224 42.120 28.346
ATOM 1176 2HG1 VAL 75 44.051 41.815 29.891
ATOM 1177 3HG1 VAL 75 42.520 42.721 29.865
ATOM 1178 CG2 VAL 75 45.720 43.540 28.710
ATOM 1179 1HG2 VAL 75 46.351 44.412 28.881
ATOM 1180 2HG2 VAL 75 46.105 42.696 29.283
ATOM 1181 3HG2 VAL 75 45.725 43.291 27.649
ATOM 1182 C VAL 75 42.150 45.060 28.820
ATOM 1183 O VAL 75 41.270 44.740 28.060
ATOM 1184 N ARG 76 41.830 45.580 30.050
ATOM 1185 H ARG 76 42.571 45.785 30.705
ATOM 1186 CA ARG 76 40.400 45.750 30.510
ATOM 1187 HA ARG 76 39.896 44.787 30.432
ATOM 1188 CB ARG 76 40.280 46.270 32.020
ATOM 1189 2HB ARG 76 41.080 46.988 32.199
ATOM 1190 3HB ARG 76 39.316 46.765 32.136
ATOM 1191 CG ARG 76 40.390 45.110 33.040
ATOM 1192 2HG ARG 76 39.602 44.388 32.826
ATOM 1193 3HG ARG 76 41.362 44.633 32.915
ATOM 1194 CD ARG 76 40.250 45.600 34.460
ATOM 1195 2HD ARG 76 39.329 46.178 34.532
ATOM 1196 3HD ARG 76 40.186 44.732 35.116
ATOM 1197 NE ARG 76 41.340 46.420 34.890
ATOM 1198 HE ARG 76 42.241 46.082 34.583
ATOM 1199 CZ ARG 76 41.280 47.600 35.510
ATOM 1200 NH1 ARG 76 40.200 48.090 36.000
ATOM 1201 1HH1 ARG 76 39.335 47.574 35.925
ATOM 1202 2HH1 ARG 76 40.220 48.990 36.458
ATOM 1203 NH2 ARG 76 42.340 48.210 35.750
ATOM 1204 1HH2 ARG 76 43.224 47.807 35.475
ATOM 1205 2HH2 ARG 76 42.309 49.104 36.219
ATOM 1206 C ARG 76 39.650 46.700 29.490
ATOM 1207 O ARG 76 38.530 46.450 29.230
ATOM 1208 N GLY 77 40.390 47.730 28.890
ATOM 1209 H GLY 77 41.293 47.948 29.286
ATOM 1210 CA GLY 77 39.930 48.510 27.720
ATOM 1211 2HA GLY 77 39.199 49.230 28.089
ATOM 1212 3HA GLY 77 40.800 49.042 27.334
ATOM 1213 C GLY 77 39.280 47.670 26.550
ATOM 1214 O GLY 77 38.200 47.890 26.010
ATOM 1215 N ILE 78 40.090 46.730 26.190
ATOM 1216 H ILE 78 41.062 46.802 26.456
ATOM 1217 CA ILE 78 39.710 45.710 25.170
ATOM 1218 HA ILE 78 39.138 46.190 24.376
ATOM 1219 CB ILE 78 40.910 44.970 24.560
ATOM 1220 HB ILE 78 41.366 44.384 25.358
ATOM 1221 CG2 ILE 78 40.540 44.030 23.370
ATOM 1222 1HG2 ILE 78 40.085 44.616 22.571
ATOM 1223 2HG2 ILE 78 41.441 43.545 22.995
ATOM 1224 3HG2 ILE 78 39.835 43.272 23.711
ATOM 1225 CG1 ILE 78 41.990 45.990 24.070
ATOM 1226 2HG1 ILE 78 41.584 46.601 23.264
ATOM 1227 3HG1 ILE 78 42.293 46.634 24.896
ATOM 1228 CD1 ILE 78 43.270 45.170 23.530
ATOM 1229 1HD1 ILE 78 42.968 44.526 22.704
ATOM 1230 2HD1 ILE 78 44.031 45.870 23.185
ATOM 1231 3HD1 ILE 78 43.677 44.559 24.336
ATOM 1232 C ILE 78 38.580 44.840 25.660
ATOM 1233 O ILE 78 37.610 44.650 24.930
ATOM 1234 N LEU 79 38.710 44.190 26.780
ATOM 1235 H LEU 79 39.578 44.251 27.292
ATOM 1236 CA LEU 79 37.660 43.320 27.300
ATOM 1237 HA LEU 79 37.409 42.496 26.633
ATOM 1238 CB LEU 79 38.290 42.750 28.560
ATOM 1239 2HB LEU 79 38.567 43.685 29.047
ATOM 1240 3HB LEU 79 37.501 42.262 29.132
ATOM 1241 CG LEU 79 39.500 41.840 28.490
ATOM 1242 HG LEU 79 40.312 42.420 28.051
ATOM 1243 CD1 LEU 79 39.940 41.290 29.830
ATOM 1244 1HD1 LEU 79 39.129 40.710 30.269
ATOM 1245 2HD1 LEU 79 40.811 40.649 29.692
ATOM 1246 3HD1 LEU 79 40.198 42.114 30.495
ATOM 1247 CD2 LEU 79 39.250 40.710 27.470
ATOM 1248 1HD2 LEU 79 39.068 41.142 26.486
ATOM 1249 2HD2 LEU 79 40.124 40.060 27.425
ATOM 1250 3HD2 LEU 79 38.381 40.128 27.777
ATOM 1251 C LEU 79 36.310 43.990 27.580
ATOM 1252 O LEU 79 35.240 43.540 27.130
ATOM 1253 N ARG 80 36.340 45.190 28.190
ATOM 1254 H ARG 80 37.138 45.458 28.748
ATOM 1255 CA ARG 80 35.150 46.090 28.180
ATOM 1256 HA ARG 80 34.318 45.603 28.688
ATOM 1257 CB ARG 80 35.460 47.410 28.900
ATOM 1258 2HB ARG 80 36.413 47.799 28.541
ATOM 1259 3HB ARG 80 34.670 48.130 28.685
ATOM 1260 CG ARG 80 35.540 47.180 30.400
ATOM 1261 2HG ARG 80 34.658 46.600 30.671
ATOM 1262 3HG ARG 80 36.435 46.583 30.574
ATOM 1263 CD ARG 80 35.600 48.470 31.270
ATOM 1264 2HD ARG 80 34.669 49.012 31.103
ATOM 1265 3HD ARG 80 35.653 48.152 32.311
ATOM 1266 NE ARG 80 36.710 49.360 31.000
ATOM 1267 HE ARG 80 37.427 49.269 31.705
ATOM 1268 CZ ARG 80 36.920 50.170 30.000
ATOM 1269 NH1 ARG 80 36.040 50.550 29.160
ATOM 1270 1HH1 ARG 80 35.090 50.217 29.243
ATOM 1271 2HH1 ARG 80 36.297 51.182 28.415
ATOM 1272 NH2 ARG 80 38.050 50.700 29.830
ATOM 1273 1HH2 ARG 80 38.802 50.497 30.473
ATOM 1274 2HH2 ARG 80 38.199 51.326 29.051
ATOM 1275 C ARG 80 34.580 46.330 26.750
ATOM 1276 O ARG 80 33.370 46.010 26.460
ATOM 1277 N ASN 81 35.270 47.000 25.850
ATOM 1278 H ASN 81 36.204 47.244 26.148
ATOM 1279 CA ASN 81 34.760 47.610 24.690
ATOM 1280 HA ASN 81 33.854 48.169 24.925
ATOM 1281 CB ASN 81 35.800 48.580 24.120
ATOM 1282 2HB ASN 81 35.975 49.355 24.866
ATOM 1283 3HB ASN 81 36.726 48.035 23.938
ATOM 1284 CG ASN 81 35.360 49.250 22.810
ATOM 1285 OD1 ASN 81 35.100 48.570 21.770
ATOM 1286 ND2 ASN 81 35.290 50.560 22.850
ATOM 1287 1HD2 ASN 81 35.008 51.073 22.027
ATOM 1288 2HD2 ASN 81 35.519 51.049 23.704
ATOM 1289 C ASN 81 34.100 46.600 23.740
ATOM 1290 O ASN 81 34.620 45.500 23.510
ATOM 1291 N ALA 82 32.880 46.920 23.270
ATOM 1292 H ALA 82 32.603 47.853 23.541
ATOM 1293 CA ALA 82 31.910 46.090 22.510
ATOM 1294 HA ALA 82 31.882 45.053 22.843
ATOM 1295 CB ALA 82 30.550 46.730 22.790
ATOM 1296 1HB ALA 82 30.559 47.767 22.453
ATOM 1297 2HB ALA 82 29.773 46.182 22.256
ATOM 1298 3HB ALA 82 30.346 46.698 23.860
ATOM 1299 C ALA 82 32.300 46.030 21.000
ATOM 1300 O ALA 82 32.110 45.000 20.320
ATOM 1301 N LYS 83 33.160 46.980 20.450
ATOM 1302 H LYS 83 33.371 47.768 21.045
ATOM 1303 CA LYS 83 33.700 46.970 19.110
ATOM 1304 HA LYS 83 32.939 46.601 18.422
ATOM 1305 CB LYS 83 34.130 48.360 18.660
ATOM 1306 2HB LYS 83 33.399 49.056 19.071
ATOM 1307 3HB LYS 83 35.103 48.544 19.116
ATOM 1308 CG LYS 83 34.230 48.560 17.160
ATOM 1309 2HG LYS 83 34.589 49.569 16.957
ATOM 1310 3HG LYS 83 34.933 47.836 16.749
ATOM 1311 CD LYS 83 32.820 48.360 16.490
ATOM 1312 2HD LYS 83 32.136 47.851 17.169
ATOM 1313 3HD LYS 83 32.391 49.317 16.193
ATOM 1314 CE LYS 83 33.040 47.510 15.270
ATOM 1315 2HE LYS 83 33.856 47.939 14.688
ATOM 1316 3HE LYS 83 33.312 46.504 15.590
ATOM 1317 NZ LYS 83 31.840 47.450 14.450
ATOM 1318 1HZ LYS 83 31.588 48.382 14.153
ATOM 1319 2HZ LYS 83 32.015 46.874 13.639
ATOM 1320 3HZ LYS 83 31.084 47.052 14.989
ATOM 1321 C LYS 83 34.870 45.940 19.140
ATOM 1322 O LYS 83 34.940 45.100 18.250
ATOM 1323 N LEU 84 35.710 46.160 20.160
ATOM 1324 H LEU 84 35.413 46.768 20.910
ATOM 1325 CA LEU 84 37.100 45.540 20.240
ATOM 1326 HA LEU 84 37.610 45.583 19.277
ATOM 1327 CB LEU 84 37.900 46.350 21.250
ATOM 1328 2HB LEU 84 37.341 46.342 22.186
ATOM 1329 3HB LEU 84 38.801 45.747 21.361
ATOM 1330 CG LEU 84 38.290 47.790 20.900
ATOM 1331 HG LEU 84 37.387 48.351 20.660
ATOM 1332 CD1 LEU 84 39.030 48.480 22.110
ATOM 1333 1HD1 LEU 84 39.934 47.920 22.351
ATOM 1334 2HD1 LEU 84 39.297 49.501 21.838
ATOM 1335 3HD1 LEU 84 38.371 48.496 22.978
ATOM 1336 CD2 LEU 84 39.280 47.620 19.750
ATOM 1337 1HD2 LEU 84 38.790 47.109 18.921
ATOM 1338 2HD2 LEU 84 39.626 48.600 19.420
ATOM 1339 3HD2 LEU 84 40.132 47.030 20.087
ATOM 1340 C LEU 84 37.060 44.040 20.690
ATOM 1341 O LEU 84 37.640 43.230 20.000
ATOM 1342 N LYS 85 36.360 43.670 21.720
ATOM 1343 H LYS 85 35.927 44.393 22.277
ATOM 1344 CA LYS 85 36.320 42.340 22.200
ATOM 1345 HA LYS 85 37.316 42.014 22.500
ATOM 1346 CB LYS 85 35.400 42.270 23.410
ATOM 1347 2HB LYS 85 35.649 43.173 23.967
ATOM 1348 3HB LYS 85 34.406 42.374 22.976
ATOM 1349 CG LYS 85 35.420 41.060 24.360
ATOM 1350 2HG LYS 85 36.473 40.938 24.612
ATOM 1351 3HG LYS 85 34.874 41.403 25.239
ATOM 1352 CD LYS 85 34.840 39.700 23.890
ATOM 1353 2HD LYS 85 33.864 39.807 23.417
ATOM 1354 3HD LYS 85 35.514 39.173 23.215
ATOM 1355 CE LYS 85 34.690 38.890 25.210
ATOM 1356 2HE LYS 85 35.655 38.940 25.715
ATOM 1357 3HE LYS 85 33.940 39.409 25.807
ATOM 1358 NZ LYS 85 34.310 37.530 25.050
ATOM 1359 1HZ LYS 85 35.005 37.049 24.497
ATOM 1360 2HZ LYS 85 34.239 37.091 25.957
ATOM 1361 3HZ LYS 85 33.416 37.483 24.582
ATOM 1362 C LYS 85 36.010 41.200 21.180
ATOM 1363 O LYS 85 36.660 40.180 21.270
ATOM 1364 N PRO 86 34.990 41.200 20.340
ATOM 1365 CD PRO 86 34.100 42.340 20.050
ATOM 1366 2HD PRO 86 34.513 42.955 19.251
ATOM 1367 3HD PRO 86 33.958 42.951 20.941
ATOM 1368 CG PRO 86 32.850 41.630 19.640
ATOM 1369 2HG PRO 86 32.226 42.300 19.049
ATOM 1370 3HG PRO 86 32.302 41.312 20.527
ATOM 1371 CB PRO 86 33.300 40.440 18.830
ATOM 1372 2HB PRO 86 33.473 40.800 17.816
ATOM 1373 3HB PRO 86 32.614 39.593 18.803
ATOM 1374 CA PRO 86 34.680 40.000 19.490
ATOM 1375 HA PRO 86 34.612 39.120 20.130
ATOM 1376 C PRO 86 35.760 39.790 18.460
ATOM 1377 O PRO 86 36.040 38.650 18.110
ATOM 1378 N VAL 87 36.360 40.880 17.960
ATOM 1379 H VAL 87 35.846 41.747 17.892
ATOM 1380 CA VAL 87 37.650 40.780 17.270
ATOM 1381 HA VAL 87 37.692 39.929 16.591
ATOM 1382 CB VAL 87 38.110 42.040 16.510
ATOM 1383 HB VAL 87 38.465 42.772 17.236
ATOM 1384 CG1 VAL 87 39.290 41.700 15.470
ATOM 1385 1HG1 VAL 87 38.935 40.969 14.744
ATOM 1386 2HG1 VAL 87 39.591 42.610 14.951
ATOM 1387 3HG1 VAL 87 40.144 41.291 16.010
ATOM 1388 CG2 VAL 87 36.990 42.850 15.810
ATOM 1389 1HG2 VAL 87 36.268 43.189 16.553
ATOM 1390 2HG2 VAL 87 37.425 43.713 15.307
ATOM 1391 3HG2 VAL 87 36.488 42.218 15.077
ATOM 1392 C VAL 87 38.740 40.210 18.110
ATOM 1393 O VAL 87 39.340 39.250 17.700
ATOM 1394 N TYR 88 39.030 40.730 19.310
ATOM 1395 H TYR 88 38.608 41.621 19.528
ATOM 1396 CA TYR 88 40.080 40.220 20.200
ATOM 1397 HA TYR 88 41.036 40.221 19.677
ATOM 1398 CB TYR 88 40.200 41.060 21.400
ATOM 1399 2HB TYR 88 40.557 41.994 20.967
ATOM 1400 3HB TYR 88 39.172 41.187 21.740
ATOM 1401 CG TYR 88 41.080 40.680 22.580
ATOM 1402 CD1 TYR 88 42.450 41.110 22.550
ATOM 1403 HD1 TYR 88 42.922 41.628 21.715
ATOM 1404 CE1 TYR 88 43.190 40.820 23.700
ATOM 1405 HE1 TYR 88 44.204 41.219 23.720
ATOM 1406 CZ TYR 88 42.640 40.170 24.880
ATOM 1407 OH TYR 88 43.430 39.950 25.930
ATOM 1408 HH TYR 88 44.329 40.259 25.794
ATOM 1409 CE2 TYR 88 41.300 39.650 24.790
ATOM 1410 HE2 TYR 88 40.857 39.076 25.604
ATOM 1411 CD2 TYR 88 40.580 39.890 23.650
ATOM 1412 HD2 TYR 88 39.581 39.468 23.537
ATOM 1413 C TYR 88 39.960 38.710 20.450
ATOM 1414 O TYR 88 40.980 37.980 20.450
ATOM 1415 N ASP 89 38.740 38.230 20.680
ATOM 1416 H ASP 89 38.058 38.949 20.873
ATOM 1417 CA ASP 89 38.320 36.810 20.800
ATOM 1418 HA ASP 89 38.889 36.339 21.601
ATOM 1419 CB ASP 89 36.800 36.670 21.120
ATOM 1420 2HB ASP 89 36.795 37.332 21.986
ATOM 1421 3HB ASP 89 36.227 37.125 20.312
ATOM 1422 CG ASP 89 36.170 35.330 21.500
ATOM 1423 OD1 ASP 89 36.850 34.440 22.070
ATOM 1424 OD2 ASP 89 35.010 35.060 21.090
ATOM 1425 C ASP 89 38.690 35.960 19.590
ATOM 1426 O ASP 89 39.260 34.870 19.720
ATOM 1427 N SER 90 38.520 36.500 18.380
ATOM 1428 H SER 90 38.193 37.455 18.406
ATOM 1429 CA SER 90 38.770 35.870 17.040
ATOM 1430 HA SER 90 38.246 34.915 17.017
ATOM 1431 CB SER 90 38.300 36.720 15.840
ATOM 1432 2HB SER 90 38.257 35.981 15.040
ATOM 1433 3HB SER 90 37.287 36.993 16.137
ATOM 1434 OG SER 90 38.970 37.850 15.390
ATOM 1435 HG SER 90 38.504 38.220 14.637
ATOM 1436 C SER 90 40.240 35.610 16.750
ATOM 1437 O SER 90 40.510 34.490 16.430
ATOM 1438 N LEU 91 41.100 36.610 17.100
ATOM 1439 H LEU 91 40.607 37.405 17.480
ATOM 1440 CA LEU 91 42.570 36.710 16.930
ATOM 1441 HA LEU 91 42.856 36.461 15.908
ATOM 1442 CB LEU 91 43.000 38.130 17.220
ATOM 1443 2HB LEU 91 42.685 38.409 18.225
ATOM 1444 3HB LEU 91 44.089 38.108 17.174
ATOM 1445 CG LEU 91 42.480 39.130 16.240
ATOM 1446 HG LEU 91 41.391 39.103 16.193
ATOM 1447 CD1 LEU 91 42.940 40.520 16.750
ATOM 1448 1HD1 LEU 91 44.029 40.548 16.797
ATOM 1449 2HD1 LEU 91 42.586 41.293 16.068
ATOM 1450 3HD1 LEU 91 42.529 40.697 17.744
ATOM 1451 CD2 LEU 91 43.000 39.040 14.820
ATOM 1452 1HD2 LEU 91 42.750 38.065 14.402
ATOM 1453 2HD2 LEU 91 42.542 39.823 14.215
ATOM 1454 3HD2 LEU 91 44.082 39.168 14.820
ATOM 1455 C LEU 91 43.390 35.720 17.780
ATOM 1456 O LEU 91 43.130 35.550 19.000
ATOM 1457 N ASP 92 44.370 35.040 17.110
ATOM 1458 H ASP 92 44.433 35.025 16.102
ATOM 1459 CA ASP 92 45.340 34.250 17.880
ATOM 1460 HA ASP 92 44.814 33.556 18.536
ATOM 1461 CB ASP 92 46.260 33.430 16.920
ATOM 1462 2HB ASP 92 46.964 32.979 17.619
ATOM 1463 3HB ASP 92 45.716 32.645 16.395
ATOM 1464 CG ASP 92 47.030 34.290 15.900
ATOM 1465 OD1 ASP 92 46.440 34.670 14.900
ATOM 1466 OD2 ASP 92 48.260 34.410 16.140
ATOM 1467 C ASP 92 46.220 35.110 18.810
ATOM 1468 O ASP 92 46.440 36.260 18.570
ATOM 1469 N ALA 93 46.810 34.590 19.880
ATOM 1470 H ALA 93 46.839 33.582 19.941
ATOM 1471 CA ALA 93 47.420 35.380 20.980
ATOM 1472 HA ALA 93 46.630 35.905 21.517
ATOM 1473 CB ALA 93 48.100 34.410 21.940
ATOM 1474 1HB ALA 93 48.900 33.883 21.419
ATOM 1475 2HB ALA 93 48.518 34.963 22.781
ATOM 1476 3HB ALA 93 47.369 33.689 22.307
ATOM 1477 C ALA 93 48.470 36.400 20.530
ATOM 1478 O ALA 93 48.560 37.450 21.110
ATOM 1479 N VAL 94 49.390 36.060 19.700
ATOM 1480 H VAL 94 49.405 35.065 19.528
ATOM 1481 CA VAL 94 50.460 36.840 19.210
ATOM 1482 HA VAL 94 50.880 37.179 20.157
ATOM 1483 CB VAL 94 51.520 36.070 18.460
ATOM 1484 HB VAL 94 51.139 35.708 17.505
ATOM 1485 CG1 VAL 94 52.680 37.060 18.210
ATOM 1486 1HG1 VAL 94 53.062 37.422 19.165
ATOM 1487 2HG1 VAL 94 53.479 36.555 17.668
ATOM 1488 3HG1 VAL 94 52.318 37.903 17.621
ATOM 1489 CG2 VAL 94 52.200 35.010 19.390
ATOM 1490 1HG2 VAL 94 51.448 34.309 19.753
ATOM 1491 2HG2 VAL 94 52.960 34.467 18.828
ATOM 1492 3HG2 VAL 94 52.666 35.514 20.237
ATOM 1493 C VAL 94 49.900 38.100 18.470
ATOM 1494 O VAL 94 50.330 39.270 18.730
ATOM 1495 N ARG 95 48.760 37.990 17.690
ATOM 1496 H ARG 95 48.351 37.080 17.531
ATOM 1497 CA ARG 95 48.060 39.180 17.150
ATOM 1498 HA ARG 95 48.777 39.909 16.771
ATOM 1499 CB ARG 95 47.120 38.720 15.950
ATOM 1500 2HB ARG 95 46.387 38.054 16.405
ATOM 1501 3HB ARG 95 46.624 39.631 15.615
ATOM 1502 CG ARG 95 47.780 38.010 14.730
ATOM 1503 2HG ARG 95 48.721 38.541 14.590
ATOM 1504 3HG ARG 95 47.983 37.000 15.087
ATOM 1505 CD ARG 95 47.050 37.940 13.430
ATOM 1506 2HD ARG 95 46.206 37.271 13.594
ATOM 1507 3HD ARG 95 46.682 38.948 13.237
ATOM 1508 NE ARG 95 47.790 37.480 12.260
ATOM 1509 HE ARG 95 48.275 38.222 11.775
ATOM 1510 CZ ARG 95 47.900 36.230 11.790
ATOM 1511 NH1 ARG 95 47.500 35.200 12.450
ATOM 1512 1HH1 ARG 95 47.083 35.319 13.362
ATOM 1513 2HH1 ARG 95 47.605 34.277 12.053
ATOM 1514 NH2 ARG 95 48.390 35.950 10.660
ATOM 1515 1HH2 ARG 95 48.724 36.691 10.060
ATOM 1516 2HH2 ARG 95 48.446 34.987 10.362
ATOM 1517 C ARG 95 47.100 39.830 18.180
ATOM 1518 O ARG 95 46.940 41.060 18.180
ATOM 1519 N ARG 96 46.610 39.130 19.230
ATOM 1520 H ARG 96 46.337 38.161 19.145
ATOM 1521 CA ARG 96 46.220 39.880 20.490
ATOM 1522 HA ARG 96 45.393 40.550 20.256
ATOM 1523 CB ARG 96 45.780 38.930 21.640
ATOM 1524 2HB ARG 96 46.639 38.329 21.938
ATOM 1525 3HB ARG 96 45.453 39.538 22.483
ATOM 1526 CG ARG 96 44.630 38.000 21.200
ATOM 1527 2HG ARG 96 43.866 38.628 20.742
ATOM 1528 3HG ARG 96 45.035 37.319 20.452
ATOM 1529 CD ARG 96 44.000 37.180 22.360
ATOM 1530 2HD ARG 96 44.724 36.467 22.754
ATOM 1531 3HD ARG 96 43.676 37.847 23.159
ATOM 1532 NE ARG 96 42.850 36.450 21.870
ATOM 1533 HE ARG 96 42.791 36.402 20.863
ATOM 1534 CZ ARG 96 42.000 35.800 22.560
ATOM 1535 NH1 ARG 96 42.110 35.680 23.860
ATOM 1536 1HH1 ARG 96 42.887 36.111 24.340
ATOM 1537 2HH1 ARG 96 41.417 35.157 24.376
ATOM 1538 NH2 ARG 96 40.900 35.280 22.150
ATOM 1539 1HH2 ARG 96 40.634 35.369 21.180
ATOM 1540 2HH2 ARG 96 40.306 34.785 22.800
ATOM 1541 C ARG 96 47.200 40.950 20.980
ATOM 1542 O ARG 96 46.860 42.100 21.120
ATOM 1543 N ALA 97 48.420 40.490 21.330
ATOM 1544 H ALA 97 48.605 39.500 21.408
ATOM 1545 CA ALA 97 49.500 41.460 21.770
ATOM 1546 HA ALA 97 49.205 41.881 22.731
ATOM 1547 CB ALA 97 50.740 40.710 21.950
ATOM 1548 1HB ALA 97 51.053 40.290 20.994
ATOM 1549 2HB ALA 97 51.517 41.376 22.326
ATOM 1550 3HB ALA 97 50.577 39.903 22.665
ATOM 1551 C ALA 97 49.620 42.690 20.790
ATOM 1552 O ALA 97 49.870 43.770 21.300
ATOM 1553 N ALA 98 49.600 42.450 19.450
ATOM 1554 H ALA 98 49.759 41.484 19.202
ATOM 1555 CA ALA 98 49.550 43.440 18.380
ATOM 1556 HA ALA 98 50.500 43.968 18.456
ATOM 1557 CB ALA 98 49.410 42.900 16.980
ATOM 1558 1HB ALA 98 48.459 42.376 16.886
ATOM 1559 2HB ALA 98 49.443 43.724 16.267
ATOM 1560 3HB ALA 98 50.227 42.209 16.773
ATOM 1561 C ALA 98 48.470 44.470 18.770
ATOM 1562 O ALA 98 48.770 45.600 18.880
ATOM 1563 N ALA 99 47.200 44.080 18.950
ATOM 1564 H ALA 99 47.043 43.160 18.565
ATOM 1565 CA ALA 99 46.070 44.820 19.420
ATOM 1566 HA ALA 99 45.974 45.560 18.626
ATOM 1567 CB ALA 99 44.760 43.940 19.450
ATOM 1568 1HB ALA 99 44.837 43.200 20.246
ATOM 1569 2HB ALA 99 43.896 44.579 19.632
ATOM 1570 3HB ALA 99 44.641 43.432 18.493
ATOM 1571 C ALA 99 46.260 45.630 20.800
ATOM 1572 O ALA 99 45.850 46.780 20.890
ATOM 1573 N ILE 100 46.790 44.960 21.820
ATOM 1574 H ILE 100 47.016 43.988 21.663
ATOM 1575 CA ILE 100 47.030 45.540 23.200
ATOM 1576 HA ILE 100 46.132 46.021 23.588
ATOM 1577 CB ILE 100 47.510 44.410 24.220
ATOM 1578 HB ILE 100 48.341 43.886 23.749
ATOM 1579 CG2 ILE 100 47.940 44.930 25.550
ATOM 1580 1HG2 ILE 100 47.109 45.454 26.022
ATOM 1581 2HG2 ILE 100 48.251 44.099 26.183
ATOM 1582 3HG2 ILE 100 48.775 45.618 25.419
ATOM 1583 CG1 ILE 100 46.330 43.460 24.330
ATOM 1584 2HG1 ILE 100 45.621 43.861 25.054
ATOM 1585 3HG1 ILE 100 45.848 43.382 23.356
ATOM 1586 CD1 ILE 100 46.800 42.050 24.790
ATOM 1587 1HD1 ILE 100 47.282 42.127 25.765
ATOM 1588 2HD1 ILE 100 45.939 41.385 24.862
ATOM 1589 3HD1 ILE 100 47.509 41.648 24.066
ATOM 1590 C ILE 100 48.090 46.650 22.990
ATOM 1591 O ILE 100 47.850 47.680 23.530
ATOM 1592 N ASN 101 49.110 46.420 22.170
ATOM 1593 H ASN 101 49.182 45.513 21.731
ATOM 1594 CA ASN 101 50.170 47.380 21.940
ATOM 1595 HA ASN 101 50.678 47.653 22.865
ATOM 1596 CB ASN 101 51.180 46.690 21.010
ATOM 1597 2HB ASN 101 51.328 45.689 21.416
ATOM 1598 3HB ASN 101 50.882 46.616 19.964
ATOM 1599 CG ASN 101 52.520 47.460 21.090
ATOM 1600 OD1 ASN 101 52.570 48.690 20.920
ATOM 1601 ND2 ASN 101 53.670 46.820 21.230
ATOM 1602 1HD2 ASN 101 54.533 47.343 21.280
ATOM 1603 2HD2 ASN 101 53.680 45.812 21.286
ATOM 1604 C ASN 101 49.580 48.640 21.390
ATOM 1605 O ASN 101 49.860 49.690 21.900
ATOM 1606 N MET 102 48.700 48.630 20.360
ATOM 1607 H MET 102 48.744 47.836 19.738
ATOM 1608 CA MET 102 47.890 49.780 19.960
ATOM 1609 HA MET 102 48.532 50.602 19.645
ATOM 1610 CB MET 102 47.010 49.400 18.820
ATOM 1611 2HB MET 102 46.305 48.658 19.196
ATOM 1612 3HB MET 102 46.468 50.298 18.524
ATOM 1613 CG MET 102 47.740 48.840 17.630
ATOM 1614 2HG MET 102 48.545 49.540 17.404
ATOM 1615 3HG MET 102 48.165 47.888 17.948
ATOM 1616 SD MET 102 46.750 48.580 16.150
ATOM 1617 CE MET 102 46.210 50.210 15.620
ATOM 1618 1HE MET 102 47.081 50.830 15.406
ATOM 1619 2HE MET 102 45.601 50.117 14.721
ATOM 1620 3HE MET 102 45.620 50.673 16.411
ATOM 1621 C MET 102 47.190 50.520 21.130
ATOM 1622 O MET 102 47.400 51.690 21.400
ATOM 1623 N VAL 103 46.360 49.810 21.870
ATOM 1624 H VAL 103 46.131 48.873 21.570
ATOM 1625 CA VAL 103 45.620 50.380 23.020
ATOM 1626 HA VAL 103 45.029 51.168 22.555
ATOM 1627 CB VAL 103 44.650 49.370 23.710
ATOM 1628 HB VAL 103 45.290 48.617 24.168
ATOM 1629 CG1 VAL 103 43.710 49.920 24.740
ATOM 1630 1HG1 VAL 103 43.069 50.673 24.282
ATOM 1631 2HG1 VAL 103 43.095 49.113 25.139
ATOM 1632 3HG1 VAL 103 44.282 50.374 25.549
ATOM 1633 CG2 VAL 103 43.720 48.930 22.590
ATOM 1634 1HG2 VAL 103 44.302 48.463 21.796
ATOM 1635 2HG2 VAL 103 42.996 48.214 22.978
ATOM 1636 3HG2 VAL 103 43.194 49.798 22.192
ATOM 1637 C VAL 103 46.480 51.060 24.070
ATOM 1638 O VAL 103 46.100 52.090 24.620
ATOM 1639 N PHE 104 47.610 50.450 24.460
ATOM 1640 H PHE 104 47.675 49.464 24.250
ATOM 1641 CA PHE 104 48.660 51.060 25.330
ATOM 1642 HA PHE 104 48.274 51.245 26.332
ATOM 1643 CB PHE 104 49.830 50.080 25.430
ATOM 1644 2HB PHE 104 49.489 49.045 25.455
ATOM 1645 3HB PHE 104 50.455 50.235 24.551
ATOM 1646 CG PHE 104 50.720 50.270 26.630
ATOM 1647 CD1 PHE 104 51.810 51.220 26.590
ATOM 1648 HD1 PHE 104 51.995 51.784 25.676
ATOM 1649 CE1 PHE 104 52.630 51.420 27.720
ATOM 1650 HE1 PHE 104 53.545 52.011 27.689
ATOM 1651 CZ PHE 104 52.230 50.830 28.900
ATOM 1652 HZ PHE 104 52.743 51.201 29.787
ATOM 1653 CE2 PHE 104 51.260 49.840 29.020
ATOM 1654 HE2 PHE 104 51.073 49.279 29.935
ATOM 1655 CD2 PHE 104 50.500 49.580 27.870
ATOM 1656 HD2 PHE 104 49.709 48.831 27.897
ATOM 1657 C PHE 104 49.020 52.460 24.920
ATOM 1658 O PHE 104 49.130 53.370 25.770
ATOM 1659 N GLN 105 49.040 52.640 23.610
ATOM 1660 H GLN 105 48.665 51.890 23.047
ATOM 1661 CA GLN 105 49.530 53.840 22.930
ATOM 1662 HA GLN 105 50.379 54.211 23.504
ATOM 1663 CB GLN 105 49.980 53.640 21.440
ATOM 1664 2HB GLN 105 50.545 52.709 21.390
ATOM 1665 3HB GLN 105 49.078 53.550 20.834
ATOM 1666 CG GLN 105 50.850 54.800 20.900
ATOM 1667 2HG GLN 105 50.188 55.660 21.007
ATOM 1668 3HG GLN 105 51.719 54.928 21.546
ATOM 1669 CD GLN 105 51.310 54.730 19.500
ATOM 1670 OE1 GLN 105 51.730 53.670 19.030
ATOM 1671 NE2 GLN 105 51.350 55.810 18.800
ATOM 1672 1HE2 GLN 105 51.663 55.775 17.840
ATOM 1673 2HE2 GLN 105 51.068 56.687 19.214
ATOM 1674 C GLN 105 48.390 54.870 22.890
ATOM 1675 O GLN 105 48.690 56.040 23.100
ATOM 1676 N MET 106 47.160 54.600 22.540
ATOM 1677 H MET 106 46.872 53.638 22.431
ATOM 1678 CA MET 106 46.200 55.660 22.190
ATOM 1679 HA MET 106 46.506 56.616 22.616
ATOM 1680 CB MET 106 46.160 55.800 20.590
ATOM 1681 2HB MET 106 45.677 56.744 20.337
ATOM 1682 3HB MET 106 47.184 55.805 20.217
ATOM 1683 CG MET 106 45.380 54.630 19.940
ATOM 1684 2HG MET 106 45.721 53.683 20.358
ATOM 1685 3HG MET 106 44.313 54.747 20.131
ATOM 1686 SD MET 106 45.660 54.630 18.200
ATOM 1687 CE MET 106 47.170 53.610 17.990
ATOM 1688 1HE MET 106 46.988 52.607 18.375
ATOM 1689 2HE MET 106 47.425 53.551 16.932
ATOM 1690 3HE MET 106 47.995 54.065 18.538
ATOM 1691 C MET 106 44.880 55.350 22.810
ATOM 1692 O MET 106 43.960 56.090 22.400
ATOM 1693 N GLY 107 44.690 54.300 23.520
ATOM 1694 H GLY 107 45.460 53.669 23.691
ATOM 1695 CA GLY 107 43.360 53.970 24.110
ATOM 1696 2HA GLY 107 43.600 53.357 24.979
ATOM 1697 3HA GLY 107 42.971 54.933 24.442
ATOM 1698 C GLY 107 42.290 53.260 23.280
ATOM 1699 O GLY 107 42.340 53.360 22.070
ATOM 1700 N GLU 108 41.300 52.670 23.960
ATOM 1701 H GLU 108 41.362 52.776 24.963
ATOM 1702 CA GLU 108 40.210 51.840 23.410
ATOM 1703 HA GLU 108 40.573 50.934 22.925
ATOM 1704 CB GLU 108 39.380 51.440 24.640
ATOM 1705 2HB GLU 108 38.551 50.843 24.259
ATOM 1706 3HB GLU 108 40.031 50.811 25.248
ATOM 1707 CG GLU 108 38.830 52.590 25.500
ATOM 1708 2HG GLU 108 39.640 53.314 25.586
ATOM 1709 3HG GLU 108 38.005 53.033 24.942
ATOM 1710 CD GLU 108 38.350 52.200 26.890
ATOM 1711 OE1 GLU 108 39.150 52.310 27.830
ATOM 1712 OE2 GLU 108 37.160 51.780 26.970
ATOM 1713 C GLU 108 39.400 52.610 22.300
ATOM 1714 O GLU 108 39.220 52.080 21.170
ATOM 1715 N THR 109 39.000 53.840 22.560
ATOM 1716 H THR 109 39.244 54.273 23.439
ATOM 1717 CA THR 109 38.200 54.590 21.630
ATOM 1718 HA THR 109 37.333 53.971 21.398
ATOM 1719 CB THR 109 37.700 55.960 22.190
ATOM 1720 HB THR 109 38.465 56.715 22.006
ATOM 1721 CG2 THR 109 36.370 56.390 21.500
ATOM 1722 1HG2 THR 109 35.605 55.636 21.684
ATOM 1723 2HG2 THR 109 36.042 57.347 21.907
ATOM 1724 3HG2 THR 109 36.532 56.488 20.427
ATOM 1725 OG1 THR 109 37.430 55.800 23.610
ATOM 1726 1HG THR 109 37.121 56.633 23.973
ATOM 1727 C THR 109 38.980 54.890 20.340
ATOM 1728 O THR 109 38.420 54.910 19.220
ATOM 1729 N GLY 110 40.260 55.170 20.490
ATOM 1730 H GLY 110 40.556 55.187 21.455
ATOM 1731 CA GLY 110 41.230 55.440 19.480
ATOM 1732 2HA GLY 110 40.892 56.279 18.871
ATOM 1733 3HA GLY 110 42.180 55.693 19.951
ATOM 1734 C GLY 110 41.430 54.220 18.580
ATOM 1735 O GLY 110 41.160 54.290 17.360
ATOM 1736 N VAL 111 41.740 53.030 19.080
ATOM 1737 H VAL 111 42.075 53.067 20.032
ATOM 1738 CA VAL 111 41.760 51.690 18.360
ATOM 1739 HA VAL 111 42.390 51.773 17.474
ATOM 1740 CB VAL 111 42.370 50.680 19.290
ATOM 1741 HB VAL 111 41.681 50.608 20.132
ATOM 1742 CG1 VAL 111 42.640 49.280 18.730
ATOM 1743 1HG1 VAL 111 43.329 49.351 17.889
ATOM 1744 2HG1 VAL 111 43.080 48.656 19.508
ATOM 1745 3HG1 VAL 111 41.703 48.835 18.395
ATOM 1746 CG2 VAL 111 43.820 51.180 19.750
ATOM 1747 1HG2 VAL 111 43.729 52.137 20.264
ATOM 1748 2HG2 VAL 111 44.261 50.446 20.425
ATOM 1749 3HG2 VAL 111 44.459 51.298 18.875
ATOM 1750 C VAL 111 40.400 51.190 17.790
ATOM 1751 O VAL 111 40.360 50.660 16.650
ATOM 1752 N ALA 112 39.300 51.240 18.550
ATOM 1753 H ALA 112 39.363 51.488 19.527
ATOM 1754 CA ALA 112 37.930 50.940 17.970
ATOM 1755 HA ALA 112 37.893 49.895 17.664
ATOM 1756 CB ALA 112 36.810 51.190 19.030
ATOM 1757 1HB ALA 112 36.829 52.235 19.340
ATOM 1758 2HB ALA 112 35.838 50.958 18.594
ATOM 1759 3HB ALA 112 36.980 50.552 19.897
ATOM 1760 C ALA 112 37.610 51.820 16.770
ATOM 1761 O ALA 112 36.760 51.390 15.990
ATOM 1762 N GLY 113 38.160 53.030 16.590
ATOM 1763 H GLY 113 38.651 53.383 17.399
ATOM 1764 CA GLY 113 38.120 53.890 15.340
ATOM 1765 2HA GLY 113 37.090 54.219 15.201
ATOM 1766 3HA GLY 113 38.757 54.757 15.518
ATOM 1767 C GLY 113 38.610 53.150 14.020
ATOM 1768 O GLY 113 38.190 53.560 12.960
ATOM 1769 N PHE 114 39.510 52.110 14.130
ATOM 1770 H PHE 114 40.026 51.948 14.983
ATOM 1771 CA PHE 114 39.920 51.340 12.880
ATOM 1772 HA PHE 114 40.004 52.023 12.035
ATOM 1773 CB PHE 114 41.310 50.640 13.100
ATOM 1774 2HB PHE 114 41.425 49.857 13.850
ATOM 1775 3HB PHE 114 41.346 50.197 12.105
ATOM 1776 CG PHE 114 42.530 51.540 13.220
ATOM 1777 CD1 PHE 114 42.910 52.060 14.430
ATOM 1778 HD1 PHE 114 42.328 51.893 15.337
ATOM 1779 CE1 PHE 114 44.060 52.810 14.480
ATOM 1780 HE1 PHE 114 44.265 53.355 15.401
ATOM 1781 CZ PHE 114 44.950 52.890 13.410
ATOM 1782 HZ PHE 114 45.854 53.495 13.483
ATOM 1783 CE2 PHE 114 44.680 52.200 12.260
ATOM 1784 HE2 PHE 114 45.389 52.164 11.433
ATOM 1785 CD2 PHE 114 43.440 51.520 12.160
ATOM 1786 HD2 PHE 114 43.189 50.975 11.250
ATOM 1787 C PHE 114 38.870 50.390 12.260
ATOM 1788 O PHE 114 39.190 49.230 12.160
ATOM 1789 N THR 115 37.710 50.970 11.840
ATOM 1790 H THR 115 37.602 51.973 11.786
ATOM 1791 CA THR 115 36.520 50.120 11.590
ATOM 1792 HA THR 115 36.214 49.522 12.449
ATOM 1793 CB THR 115 35.340 51.020 11.170
ATOM 1794 HB THR 115 35.716 51.581 10.315
ATOM 1795 CG2 THR 115 33.980 50.360 10.800
ATOM 1796 1HG2 THR 115 33.603 49.799 11.655
ATOM 1797 2HG2 THR 115 33.262 51.134 10.529
ATOM 1798 3HG2 THR 115 34.121 49.685 9.956
ATOM 1799 OG1 THR 115 35.150 51.950 12.240
ATOM 1800 1HG THR 115 34.421 52.538 12.027
ATOM 1801 C THR 115 36.730 48.970 10.600
ATOM 1802 O THR 115 36.670 47.740 10.920
ATOM 1803 N ASN 116 37.220 49.280 9.360
ATOM 1804 H ASN 116 37.338 50.274 9.224
ATOM 1805 CA ASN 116 37.610 48.370 8.260
ATOM 1806 HA ASN 116 36.747 47.814 7.893
ATOM 1807 CB ASN 116 38.180 49.220 7.100
ATOM 1808 2HB ASN 116 37.661 50.161 6.915
ATOM 1809 3HB ASN 116 39.210 49.425 7.391
ATOM 1810 CG ASN 116 38.190 48.420 5.830
ATOM 1811 OD1 ASN 116 37.220 47.900 5.400
ATOM 1812 ND2 ASN 116 39.330 48.460 5.170
ATOM 1813 1HD2 ASN 116 39.426 47.950 4.303
ATOM 1814 2HD2 ASN 116 40.102 49.000 5.534
ATOM 1815 C ASN 116 38.760 47.360 8.760
ATOM 1816 O ASN 116 38.540 46.160 8.590
ATOM 1817 N SER 117 39.820 47.910 9.300
ATOM 1818 H SER 117 39.977 48.908 9.298
ATOM 1819 CA SER 117 40.910 47.020 9.820
ATOM 1820 HA SER 117 41.263 46.454 8.958
ATOM 1821 CB SER 117 42.150 47.680 10.530
ATOM 1822 2HB SER 117 41.765 48.267 11.364
ATOM 1823 3HB SER 117 42.769 46.868 10.912
ATOM 1824 OG SER 117 42.900 48.480 9.720
ATOM 1825 HG SER 117 43.634 48.844 10.221
ATOM 1826 C SER 117 40.470 45.940 10.740
ATOM 1827 O SER 117 40.840 44.760 10.590
ATOM 1828 N LEU 118 39.650 46.320 11.750
ATOM 1829 H LEU 118 39.632 47.308 11.960
ATOM 1830 CA LEU 118 38.990 45.430 12.640
ATOM 1831 HA LEU 118 39.727 44.873 13.219
ATOM 1832 CB LEU 118 38.100 46.200 13.600
ATOM 1833 2HB LEU 118 37.464 46.878 13.031
ATOM 1834 3HB LEU 118 37.487 45.421 14.052
ATOM 1835 CG LEU 118 38.850 47.010 14.740
ATOM 1836 HG LEU 118 39.433 47.827 14.315
ATOM 1837 CD1 LEU 118 37.770 47.580 15.660
ATOM 1838 1HD1 LEU 118 37.186 46.764 16.086
ATOM 1839 2HD1 LEU 118 38.239 48.148 16.463
ATOM 1840 3HD1 LEU 118 37.113 48.235 15.088
ATOM 1841 CD2 LEU 118 39.730 46.000 15.590
ATOM 1842 1HD2 LEU 118 40.459 45.517 14.940
ATOM 1843 2HD2 LEU 118 40.251 46.545 16.377
ATOM 1844 3HD2 LEU 118 39.085 45.244 16.038
ATOM 1845 C LEU 118 38.280 44.240 11.970
ATOM 1846 O LEU 118 38.400 43.080 12.350
ATOM 1847 N ARG 119 37.380 44.680 11.020
ATOM 1848 H ARG 119 37.203 45.663 10.871
ATOM 1849 CA ARG 119 36.600 43.740 10.300
ATOM 1850 HA ARG 119 36.098 43.061 10.990
ATOM 1851 CB ARG 119 35.570 44.450 9.500
ATOM 1852 2HB ARG 119 35.069 45.176 10.140
ATOM 1853 3HB ARG 119 36.062 44.969 8.678
ATOM 1854 CG ARG 119 34.560 43.490 8.950
ATOM 1855 2HG ARG 119 35.109 42.601 8.638
ATOM 1856 3HG ARG 119 33.891 43.234 9.771
ATOM 1857 CD ARG 119 33.760 44.010 7.800
ATOM 1858 2HD ARG 119 32.853 43.415 7.695
ATOM 1859 3HD ARG 119 33.492 45.049 7.990
ATOM 1860 NE ARG 119 34.530 43.940 6.520
ATOM 1861 HE ARG 119 34.403 43.061 6.040
ATOM 1862 CZ ARG 119 35.310 44.850 5.970
ATOM 1863 NH1 ARG 119 35.150 46.150 6.120
ATOM 1864 1HH1 ARG 119 34.391 46.500 6.686
ATOM 1865 2HH1 ARG 119 35.788 46.790 5.668
ATOM 1866 NH2 ARG 119 36.290 44.390 5.250
ATOM 1867 1HH2 ARG 119 36.410 43.393 5.145
ATOM 1868 2HH2 ARG 119 36.926 45.032 4.800
ATOM 1869 C ARG 119 37.470 42.810 9.420
ATOM 1870 O ARG 119 37.340 41.590 9.500
ATOM 1871 N MET 120 38.490 43.330 8.710
ATOM 1872 H MET 120 38.413 44.335 8.645
ATOM 1873 CA MET 120 39.530 42.650 7.900
ATOM 1874 HA MET 120 39.016 42.040 7.157
ATOM 1875 CB MET 120 40.520 43.590 7.170
ATOM 1876 2HB MET 120 40.879 44.319 7.896
ATOM 1877 3HB MET 120 41.356 42.983 6.821
ATOM 1878 CG MET 120 39.900 44.310 6.000
ATOM 1879 2HG MET 120 39.488 43.552 5.334
ATOM 1880 3HG MET 120 39.091 44.928 6.391
ATOM 1881 SD MET 120 41.080 45.380 5.050
ATOM 1882 CE MET 120 40.300 45.590 3.480
ATOM 1883 1HE MET 120 39.331 46.070 3.617
ATOM 1884 2HE MET 120 40.927 46.214 2.843
ATOM 1885 3HE MET 120 40.160 44.616 3.010
ATOM 1886 C MET 120 40.210 41.550 8.780
ATOM 1887 O MET 120 40.320 40.370 8.360
ATOM 1888 N LEU 121 40.750 41.990 9.930
ATOM 1889 H LEU 121 40.901 42.981 10.051
ATOM 1890 CA LEU 121 41.250 41.050 11.010
ATOM 1891 HA LEU 121 42.098 40.453 10.674
ATOM 1892 CB LEU 121 41.700 41.930 12.140
ATOM 1893 2HB LEU 121 40.855 42.557 12.425
ATOM 1894 3HB LEU 121 41.882 41.191 12.920
ATOM 1895 CG LEU 121 42.970 42.820 11.960
ATOM 1896 HG LEU 121 42.839 43.510 11.126
ATOM 1897 CD1 LEU 121 43.160 43.630 13.280
ATOM 1898 1HD1 LEU 121 43.291 42.941 14.114
ATOM 1899 2HD1 LEU 121 44.041 44.266 13.193
ATOM 1900 3HD1 LEU 121 42.281 44.250 13.456
ATOM 1901 CD2 LEU 121 44.120 41.870 11.820
ATOM 1902 1HD2 LEU 121 43.960 41.231 10.952
ATOM 1903 2HD2 LEU 121 45.044 42.434 11.690
ATOM 1904 3HD2 LEU 121 44.194 41.254 12.716
ATOM 1905 C LEU 121 40.220 39.980 11.440
ATOM 1906 O LEU 121 40.660 38.840 11.450
ATOM 1907 N GLN 122 38.940 40.320 11.680
ATOM 1908 H GLN 122 38.668 41.290 11.614
ATOM 1909 CA GLN 122 37.880 39.300 12.050
ATOM 1910 HA GLN 122 38.176 38.715 12.921
ATOM 1911 CB GLN 122 36.620 40.070 12.390
ATOM 1912 2HB GLN 122 36.895 40.823 13.128
ATOM 1913 3HB GLN 122 36.290 40.562 11.475
ATOM 1914 CG GLN 122 35.490 39.210 12.940
ATOM 1915 2HG GLN 122 35.000 38.664 12.133
ATOM 1916 3HG GLN 122 35.886 38.502 13.669
ATOM 1917 CD GLN 122 34.470 40.080 13.620
ATOM 1918 OE1 GLN 122 34.430 40.070 14.860
ATOM 1919 NE2 GLN 122 33.630 40.850 12.970
ATOM 1920 1HE2 GLN 122 32.966 41.413 13.482
ATOM 1921 2HE2 GLN 122 33.651 40.876 11.961
ATOM 1922 C GLN 122 37.570 38.310 10.910
ATOM 1923 O GLN 122 37.450 37.120 11.110
ATOM 1924 N GLN 123 37.450 38.820 9.680
ATOM 1925 H GLN 123 37.379 39.827 9.641
ATOM 1926 CA GLN 123 37.380 38.080 8.440
ATOM 1927 HA GLN 123 36.630 37.293 8.516
ATOM 1928 CB GLN 123 36.990 39.020 7.290
ATOM 1929 2HB GLN 123 37.653 39.885 7.309
ATOM 1930 3HB GLN 123 37.116 38.487 6.348
ATOM 1931 CG GLN 123 35.560 39.480 7.420
ATOM 1932 2HG GLN 123 34.992 38.550 7.393
ATOM 1933 3HG GLN 123 35.377 39.989 8.366
ATOM 1934 CD GLN 123 35.080 40.380 6.280
ATOM 1935 OE1 GLN 123 35.710 41.380 5.960
ATOM 1936 NE2 GLN 123 33.930 40.110 5.740
ATOM 1937 1HE2 GLN 123 33.583 40.684 4.985
ATOM 1938 2HE2 GLN 123 33.388 39.327 6.078
ATOM 1939 C GLN 123 38.760 37.360 8.080
ATOM 1940 O GLN 123 38.950 36.800 6.990
ATOM 1941 N LYS 124 39.840 37.390 9.010
ATOM 1942 H LYS 124 39.722 38.056 9.760
ATOM 1943 CA LYS 124 41.190 36.750 8.830
ATOM 1944 HA LYS 124 41.924 37.158 9.525
ATOM 1945 CB LYS 124 41.010 35.230 9.130
ATOM 1946 2HB LYS 124 40.510 34.796 8.264
ATOM 1947 3HB LYS 124 42.011 34.807 9.221
ATOM 1948 CG LYS 124 40.170 34.900 10.450
ATOM 1949 2HG LYS 124 40.432 35.662 11.184
ATOM 1950 3HG LYS 124 39.118 35.000 10.183
ATOM 1951 CD LYS 124 40.420 33.480 11.060
ATOM 1952 2HD LYS 124 40.601 32.757 10.265
ATOM 1953 3HD LYS 124 41.280 33.506 11.730
ATOM 1954 CE LYS 124 39.200 33.080 11.830
ATOM 1955 2HE LYS 124 38.288 33.326 11.286
ATOM 1956 3HE LYS 124 39.208 32.015 12.063
ATOM 1957 NZ LYS 124 39.250 33.850 13.070
ATOM 1958 1HZ LYS 124 39.242 34.837 12.854
ATOM 1959 2HZ LYS 124 38.447 33.624 13.639
ATOM 1960 3HZ LYS 124 40.095 33.622 13.574
ATOM 1961 C LYS 124 41.910 37.180 7.520
ATOM 1962 O LYS 124 42.710 36.350 7.030
ATOM 1963 N ARG 125 41.760 38.380 7.010
ATOM 1964 H ARG 125 41.008 38.873 7.470
ATOM 1965 CA ARG 125 42.340 38.970 5.810
ATOM 1966 HA ARG 125 42.762 38.182 5.186
ATOM 1967 CB ARG 125 41.250 39.750 4.970
ATOM 1968 2HB ARG 125 40.443 40.049 5.639
ATOM 1969 3HB ARG 125 41.713 40.638 4.540
ATOM 1970 CG ARG 125 40.680 38.870 3.840
ATOM 1971 2HG ARG 125 40.104 39.537 3.198
ATOM 1972 3HG ARG 125 41.540 38.490 3.289
ATOM 1973 CD ARG 125 39.800 37.700 4.280
ATOM 1974 2HD ARG 125 40.374 37.155 5.029
ATOM 1975 3HD ARG 125 38.921 38.142 4.749
ATOM 1976 NE ARG 125 39.350 36.740 3.230
ATOM 1977 HE ARG 125 39.523 37.001 2.270
ATOM 1978 CZ ARG 125 38.690 35.620 3.470
ATOM 1979 NH1 ARG 125 38.590 35.180 4.690
ATOM 1980 1HH1 ARG 125 39.017 35.696 5.446
ATOM 1981 2HH1 ARG 125 38.086 34.324 4.875
ATOM 1982 NH2 ARG 125 38.180 34.880 2.540
ATOM 1983 1HH2 ARG 125 38.278 35.151 1.572
ATOM 1984 2HH2 ARG 125 37.686 34.034 2.786
ATOM 1985 C ARG 125 43.650 39.750 6.130
ATOM 1986 O ARG 125 43.630 41.050 6.070
ATOM 1987 N TRP 126 44.710 39.040 6.540
ATOM 1988 H TRP 126 44.691 38.032 6.474
ATOM 1989 CA TRP 126 45.950 39.690 7.040
ATOM 1990 HA TRP 126 45.823 40.237 7.974
ATOM 1991 CB TRP 126 46.820 38.490 7.300
ATOM 1992 2HB TRP 126 46.916 38.115 6.281
ATOM 1993 3HB TRP 126 47.810 38.708 7.701
ATOM 1994 CG TRP 126 46.270 37.380 8.110
ATOM 1995 CD1 TRP 126 46.290 36.070 7.770
ATOM 1996 HD1 TRP 126 46.876 35.852 6.877
ATOM 1997 NE1 TRP 126 45.560 35.280 8.630
ATOM 1998 HE1 TRP 126 45.337 34.314 8.439
ATOM 1999 CE2 TRP 126 45.030 36.040 9.660
ATOM 2000 CZ2 TRP 126 44.150 35.770 10.740
ATOM 2001 HZ2 TRP 126 43.806 34.740 10.838
ATOM 2002 CH2 TRP 126 43.760 36.850 11.640
ATOM 2003 HH2 TRP 126 43.183 36.684 12.550
ATOM 2004 CZ3 TRP 126 44.150 38.160 11.310
ATOM 2005 HZ3 TRP 126 43.788 38.990 11.917
ATOM 2006 CE3 TRP 126 44.980 38.450 10.240
ATOM 2007 HE3 TRP 126 45.340 39.477 10.182
ATOM 2008 CD2 TRP 126 45.420 37.390 9.310
ATOM 2009 C TRP 126 46.670 40.590 6.110
ATOM 2010 O TRP 126 47.210 41.620 6.470
ATOM 2011 N ASP 127 46.710 40.220 4.800
ATOM 2012 H ASP 127 46.295 39.331 4.559
ATOM 2013 CA ASP 127 47.370 40.990 3.740
ATOM 2014 HA ASP 127 48.409 41.188 4.003
ATOM 2015 CB ASP 127 47.340 40.200 2.470
ATOM 2016 2HB ASP 127 47.788 39.213 2.585
ATOM 2017 3HB ASP 127 46.270 40.094 2.290
ATOM 2018 CG ASP 127 47.980 40.910 1.300
ATOM 2019 OD1 ASP 127 49.170 41.030 1.320
ATOM 2020 OD2 ASP 127 47.220 41.210 0.330
ATOM 2021 C ASP 127 46.840 42.380 3.430
ATOM 2022 O ASP 127 47.560 43.400 3.420
ATOM 2023 N GLU 128 45.500 42.450 3.310
ATOM 2024 H GLU 128 45.071 41.544 3.182
ATOM 2025 CA GLU 128 44.630 43.670 3.210
ATOM 2026 HA GLU 128 45.107 44.374 2.528
ATOM 2027 CB GLU 128 43.190 43.370 2.690
ATOM 2028 2HB GLU 128 42.602 43.051 3.550
ATOM 2029 3HB GLU 128 42.790 44.308 2.304
ATOM 2030 CG GLU 128 43.120 42.290 1.590
ATOM 2031 2HG GLU 128 43.975 42.445 0.932
ATOM 2032 3HG GLU 128 43.195 41.308 2.057
ATOM 2033 CD GLU 128 41.820 42.370 0.770
ATOM 2034 OE1 GLU 128 41.610 43.290 -0.030
ATOM 2035 OE2 GLU 128 40.950 41.510 0.920
ATOM 2036 C GLU 128 44.670 44.400 4.640
ATOM 2037 O GLU 128 44.930 45.600 4.650
ATOM 2038 N ALA 129 44.380 43.800 5.760
ATOM 2039 H ALA 129 44.097 42.831 5.720
ATOM 2040 CA ALA 129 44.350 44.470 7.040
ATOM 2041 HA ALA 129 43.502 45.154 7.036
ATOM 2042 CB ALA 129 44.150 43.430 8.200
ATOM 2043 1HB ALA 129 44.996 42.743 8.223
ATOM 2044 2HB ALA 129 44.083 43.956 9.153
ATOM 2045 3HB ALA 129 43.231 42.868 8.031
ATOM 2046 C ALA 129 45.680 45.370 7.270
ATOM 2047 O ALA 129 45.550 46.570 7.720
ATOM 2048 N ALA 130 46.860 44.730 6.970
ATOM 2049 H ALA 130 46.788 43.728 6.868
ATOM 2050 CA ALA 130 48.150 45.320 6.920
ATOM 2051 HA ALA 130 48.453 45.622 7.923
ATOM 2052 CB ALA 130 49.050 44.210 6.460
ATOM 2053 1HB ALA 130 48.764 43.903 5.454
ATOM 2054 2HB ALA 130 50.083 44.558 6.454
ATOM 2055 3HB ALA 130 48.957 43.362 7.138
ATOM 2056 C ALA 130 48.210 46.560 6.110
ATOM 2057 O ALA 130 48.900 47.580 6.440
ATOM 2058 N VAL 131 47.530 46.620 4.930
ATOM 2059 H VAL 131 47.029 45.826 4.558
ATOM 2060 CA VAL 131 47.670 47.820 4.080
ATOM 2061 HA VAL 131 48.729 48.073 4.123
ATOM 2062 CB VAL 131 47.310 47.440 2.620
ATOM 2063 HB VAL 131 46.360 46.905 2.620
ATOM 2064 CG1 VAL 131 47.190 48.700 1.740
ATOM 2065 1HG1 VAL 131 48.140 49.235 1.739
ATOM 2066 2HG1 VAL 131 46.937 48.409 0.720
ATOM 2067 3HG1 VAL 131 46.409 49.348 2.137
ATOM 2068 CG2 VAL 131 48.400 46.670 1.860
ATOM 2069 1HG2 VAL 131 48.616 45.737 2.380
ATOM 2070 2HG2 VAL 131 48.054 46.451 0.850
ATOM 2071 3HG2 VAL 131 49.305 47.275 1.810
ATOM 2072 C VAL 131 46.860 48.980 4.710
ATOM 2073 O VAL 131 47.170 50.180 4.550
ATOM 2074 N ASN 132 45.760 48.640 5.420
ATOM 2075 H ASN 132 45.519 47.672 5.581
ATOM 2076 CA ASN 132 44.810 49.700 5.900
ATOM 2077 HA ASN 132 44.774 50.562 5.233
ATOM 2078 CB ASN 132 43.450 49.030 5.900
ATOM 2079 2HB ASN 132 43.245 48.588 4.925
ATOM 2080 3HB ASN 132 43.524 48.241 6.648
ATOM 2081 CG ASN 132 42.300 49.940 6.270
ATOM 2082 OD1 ASN 132 42.100 50.260 7.440
ATOM 2083 ND2 ASN 132 41.540 50.450 5.280
ATOM 2084 1HD2 ASN 132 40.767 51.060 5.504
ATOM 2085 2HD2 ASN 132 41.747 50.220 4.319
ATOM 2086 C ASN 132 45.280 50.260 7.290
ATOM 2087 O ASN 132 45.260 51.420 7.570
ATOM 2088 N LEU 133 45.960 49.380 8.040
ATOM 2089 H LEU 133 45.769 48.402 7.873
ATOM 2090 CA LEU 133 46.840 49.740 9.180
ATOM 2091 HA LEU 133 46.259 50.349 9.872
ATOM 2092 CB LEU 133 47.420 48.510 9.960
ATOM 2093 2HB LEU 133 47.841 47.854 9.198
ATOM 2094 3HB LEU 133 48.213 48.843 10.630
ATOM 2095 CG LEU 133 46.350 47.740 10.770
ATOM 2096 HG LEU 133 45.460 47.571 10.164
ATOM 2097 CD1 LEU 133 46.980 46.350 11.180
ATOM 2098 1HD1 LEU 133 47.870 46.519 11.786
ATOM 2099 2HD1 LEU 133 46.253 45.776 11.755
ATOM 2100 3HD1 LEU 133 47.252 45.795 10.282
ATOM 2101 CD2 LEU 133 45.840 48.480 12.020
ATOM 2102 1HD2 LEU 133 45.391 49.428 11.724
ATOM 2103 2HD2 LEU 133 45.094 47.868 12.526
ATOM 2104 3HD2 LEU 133 46.674 48.669 12.696
ATOM 2105 C LEU 133 47.990 50.740 8.710
ATOM 2106 O LEU 133 48.240 51.760 9.420
ATOM 2107 N ALA 134 48.650 50.500 7.580
ATOM 2108 H ALA 134 48.519 49.647 7.056
ATOM 2109 CA ALA 134 49.720 51.420 7.160
ATOM 2110 HA ALA 134 50.309 51.662 8.045
ATOM 2111 CB ALA 134 50.610 50.690 6.170
ATOM 2112 1HB ALA 134 50.037 50.449 5.274
ATOM 2113 2HB ALA 134 51.453 51.326 5.901
ATOM 2114 3HB ALA 134 50.979 49.770 6.623
ATOM 2115 C ALA 134 49.150 52.820 6.630
ATOM 2116 O ALA 134 49.950 53.680 6.320
ATOM 2117 N LYS 135 47.810 52.930 6.310
ATOM 2118 H LYS 135 47.326 52.062 6.489
ATOM 2119 CA LYS 135 47.040 54.060 5.690
ATOM 2120 HA LYS 135 47.724 54.779 5.239
ATOM 2121 CB LYS 135 46.090 53.500 4.570
ATOM 2122 2HB LYS 135 45.667 52.581 4.977
ATOM 2123 3HB LYS 135 45.301 54.243 4.457
ATOM 2124 CG LYS 135 46.720 53.210 3.200
ATOM 2125 2HG LYS 135 47.064 54.155 2.780
ATOM 2126 3HG LYS 135 47.573 52.549 3.354
ATOM 2127 CD LYS 135 45.730 52.550 2.230
ATOM 2128 2HD LYS 135 45.505 51.545 2.588
ATOM 2129 3HD LYS 135 44.814 53.141 2.208
ATOM 2130 CE LYS 135 46.310 52.470 0.840
ATOM 2131 2HE LYS 135 47.395 52.509 0.935
ATOM 2132 3HE LYS 135 46.017 51.509 0.418
ATOM 2133 NZ LYS 135 45.850 53.570 -0.060
ATOM 2134 1HZ LYS 135 46.122 54.461 0.331
ATOM 2135 2HZ LYS 135 46.273 53.459 -0.971
ATOM 2136 3HZ LYS 135 44.845 53.534 -0.149
ATOM 2137 C LYS 135 46.280 54.840 6.780
ATOM 2138 O LYS 135 45.080 55.160 6.740
ATOM 2139 N SER 136 47.060 55.340 7.750
ATOM 2140 H SER 136 48.062 55.392 7.632
ATOM 2141 CA SER 136 46.490 55.790 9.010
ATOM 2142 HA SER 136 45.499 56.205 8.824
ATOM 2143 CB SER 136 46.360 54.650 10.020
ATOM 2144 2HB SER 136 45.766 55.010 10.860
ATOM 2145 3HB SER 136 45.838 53.826 9.534
ATOM 2146 OG SER 136 47.620 54.200 10.490
ATOM 2147 HG SER 136 47.491 53.487 11.119
ATOM 2148 C SER 136 47.360 56.930 9.660
ATOM 2149 O SER 136 48.590 56.970 9.560
ATOM 2150 N ARG 137 46.710 57.790 10.420
ATOM 2151 H ARG 137 45.703 57.719 10.430
ATOM 2152 CA ARG 137 47.340 58.900 11.160
ATOM 2153 HA ARG 137 47.966 59.474 10.477
ATOM 2154 CB ARG 137 46.310 59.830 11.770
ATOM 2155 2HB ARG 137 45.785 60.342 10.964
ATOM 2156 3HB ARG 137 45.601 59.233 12.344
ATOM 2157 CG ARG 137 46.990 60.900 12.720
ATOM 2158 2HG ARG 137 47.650 60.380 13.414
ATOM 2159 3HG ARG 137 47.575 61.587 12.108
ATOM 2160 CD ARG 137 45.950 61.680 13.500
ATOM 2161 2HD ARG 137 45.392 62.343 12.839
ATOM 2162 3HD ARG 137 45.259 61.003 14.002
ATOM 2163 NE ARG 137 46.630 62.490 14.510
ATOM 2164 HE ARG 137 46.647 63.429 14.139
ATOM 2165 CZ ARG 137 47.290 62.240 15.660
ATOM 2166 NH1 ARG 137 47.180 61.080 16.210
ATOM 2167 1HH1 ARG 137 46.604 60.372 15.778
ATOM 2168 2HH1 ARG 137 47.671 60.884 17.071
ATOM 2169 NH2 ARG 137 47.900 63.170 16.300
ATOM 2170 1HH2 ARG 137 47.891 64.114 15.942
ATOM 2171 2HH2 ARG 137 48.386 62.953 17.158
ATOM 2172 C ARG 137 48.290 58.250 12.190
ATOM 2173 O ARG 137 49.430 58.650 12.230
ATOM 2174 N TRP 138 47.980 57.210 12.870
ATOM 2175 H TRP 138 46.985 57.084 12.989
ATOM 2176 CA TRP 138 48.890 56.330 13.620
ATOM 2177 HA TRP 138 49.293 56.897 14.459
ATOM 2178 CB TRP 138 48.200 55.020 14.180
ATOM 2179 2HB TRP 138 47.539 55.496 14.904
ATOM 2180 3HB TRP 138 47.605 54.467 13.454
ATOM 2181 CG TRP 138 49.010 54.000 14.940
ATOM 2182 CD1 TRP 138 49.760 54.290 16.050
ATOM 2183 HD1 TRP 138 49.683 55.311 16.424
ATOM 2184 NE1 TRP 138 50.480 53.180 16.470
ATOM 2185 HE1 TRP 138 51.255 53.147 17.117
ATOM 2186 CE2 TRP 138 50.050 52.120 15.660
ATOM 2187 CZ2 TRP 138 50.340 50.750 15.700
ATOM 2188 HZ2 TRP 138 50.924 50.511 16.589
ATOM 2189 CH2 TRP 138 49.940 49.790 14.730
ATOM 2190 HH2 TRP 138 50.100 48.713 14.770
ATOM 2191 CZ3 TRP 138 49.270 50.340 13.620
ATOM 2192 HZ3 TRP 138 48.998 49.720 12.766
ATOM 2193 CE3 TRP 138 48.930 51.710 13.580
ATOM 2194 HE3 TRP 138 48.110 51.903 12.889
ATOM 2195 CD2 TRP 138 49.350 52.650 14.570
ATOM 2196 C TRP 138 50.200 55.960 12.960
ATOM 2197 O TRP 138 51.240 56.110 13.620
ATOM 2198 N TYR 139 50.190 55.640 11.660
ATOM 2199 H TYR 139 49.358 55.308 11.193
ATOM 2200 CA TYR 139 51.460 55.560 10.950
ATOM 2201 HA TYR 139 52.171 54.930 11.485
ATOM 2202 CB TYR 139 51.190 54.940 9.590
ATOM 2203 2HB TYR 139 50.718 53.978 9.791
ATOM 2204 3HB TYR 139 50.509 55.564 9.012
ATOM 2205 CG TYR 139 52.470 54.720 8.800
ATOM 2206 CD1 TYR 139 53.020 53.400 8.840
ATOM 2207 HD1 TYR 139 52.400 52.637 9.312
ATOM 2208 CE1 TYR 139 54.270 53.060 8.320
ATOM 2209 HE1 TYR 139 54.684 52.072 8.522
ATOM 2210 CZ TYR 139 55.090 54.070 7.820
ATOM 2211 OH TYR 139 56.260 53.650 7.270
ATOM 2212 HH TYR 139 56.368 52.697 7.300
ATOM 2213 CE2 TYR 139 54.550 55.360 7.630
ATOM 2214 HE2 TYR 139 55.155 56.123 7.140
ATOM 2215 CD2 TYR 139 53.230 55.670 8.070
ATOM 2216 HD2 TYR 139 52.796 56.644 7.846
ATOM 2217 C TYR 139 52.340 56.820 10.870
ATOM 2218 O TYR 139 53.420 56.870 11.490
ATOM 2219 N ASN 140 51.850 57.840 10.130
ATOM 2220 H ASN 140 51.009 57.655 9.603
ATOM 2221 CA ASN 140 52.520 59.180 9.960
ATOM 2222 HA ASN 140 53.414 59.092 9.343
ATOM 2223 CB ASN 140 51.530 60.130 9.260
ATOM 2224 2HB ASN 140 50.537 60.167 9.707
ATOM 2225 3HB ASN 140 52.019 61.096 9.384
ATOM 2226 CG ASN 140 51.380 59.840 7.740
ATOM 2227 OD1 ASN 140 50.500 59.080 7.350
ATOM 2228 ND2 ASN 140 52.110 60.560 6.930
ATOM 2229 1HD2 ASN 140 52.049 60.411 5.933
ATOM 2230 2HD2 ASN 140 52.731 61.263 7.305
ATOM 2231 C ASN 140 53.030 59.730 11.300
ATOM 2232 O ASN 140 54.210 60.180 11.360
ATOM 2233 N GLN 141 52.240 59.650 12.420
ATOM 2234 H GLN 141 51.278 59.367 12.295
ATOM 2235 CA GLN 141 52.670 60.070 13.750
ATOM 2236 HA GLN 141 53.098 61.072 13.770
ATOM 2237 CB GLN 141 51.390 60.080 14.530
ATOM 2238 2HB GLN 141 50.949 59.091 14.402
ATOM 2239 3HB GLN 141 51.672 60.219 15.574
ATOM 2240 CG GLN 141 50.340 61.180 14.120
ATOM 2241 2HG GLN 141 49.843 60.841 13.211
ATOM 2242 3HG GLN 141 49.625 61.191 14.943
ATOM 2243 CD GLN 141 50.840 62.580 13.900
ATOM 2244 OE1 GLN 141 50.630 63.130 12.860
ATOM 2245 NE2 GLN 141 51.470 63.240 14.840
ATOM 2246 1HE2 GLN 141 51.794 64.180 14.662
ATOM 2247 2HE2 GLN 141 51.628 62.806 15.738
ATOM 2248 C GLN 141 53.800 59.220 14.340
ATOM 2249 O GLN 141 54.750 59.800 14.910
ATOM 2250 N THR 142 53.680 57.920 14.220
ATOM 2251 H THR 142 52.785 57.680 13.819
ATOM 2252 CA THR 142 54.530 56.810 14.790
ATOM 2253 HA THR 142 55.504 57.249 15.006
ATOM 2254 CB THR 142 54.000 56.170 16.050
ATOM 2255 HB THR 142 54.504 55.215 16.197
ATOM 2256 CG2 THR 142 54.240 57.050 17.240
ATOM 2257 1HG2 THR 142 53.735 58.005 17.094
ATOM 2258 2HG2 THR 142 53.849 56.566 18.135
ATOM 2259 3HG2 THR 142 55.310 57.219 17.357
ATOM 2260 OG1 THR 142 52.590 55.950 15.990
ATOM 2261 1HG THR 142 52.295 55.543 16.808
ATOM 2262 C THR 142 55.020 55.740 13.800
ATOM 2263 O THR 142 54.670 54.640 14.030
ATOM 2264 N PRO 143 55.890 56.020 12.800
ATOM 2265 CD PRO 143 56.240 57.420 12.300
ATOM 2266 2HD PRO 143 56.999 57.839 12.961
ATOM 2267 3HD PRO 143 55.340 58.034 12.345
ATOM 2268 CG PRO 143 56.750 57.230 10.860
ATOM 2269 2HG PRO 143 57.608 57.878 10.679
ATOM 2270 3HG PRO 143 55.959 57.469 10.149
ATOM 2271 CB PRO 143 57.140 55.740 10.770
ATOM 2272 2HB PRO 143 58.186 55.540 11.002
ATOM 2273 3HB PRO 143 56.921 55.399 9.758
ATOM 2274 CA PRO 143 56.230 55.010 11.780
ATOM 2275 HA PRO 143 55.301 54.775 11.261
ATOM 2276 C PRO 143 56.840 53.760 12.290
ATOM 2277 O PRO 143 56.570 52.680 11.870
ATOM 2278 N ASN 144 57.910 53.980 13.050
ATOM 2279 H ASN 144 58.201 54.940 13.169
ATOM 2280 CA ASN 144 58.770 52.940 13.550
ATOM 2281 HA ASN 144 59.143 52.358 12.708
ATOM 2282 CB ASN 144 59.980 53.500 14.340
ATOM 2283 2HB ASN 144 59.712 53.732 15.371
ATOM 2284 3HB ASN 144 60.725 52.704 14.329
ATOM 2285 CG ASN 144 60.590 54.750 13.700
ATOM 2286 OD1 ASN 144 60.830 55.800 14.240
ATOM 2287 ND2 ASN 144 60.980 54.720 12.450
ATOM 2288 1HD2 ASN 144 61.382 55.546 12.030
ATOM 2289 2HD2 ASN 144 60.877 53.871 11.912
ATOM 2290 C ASN 144 57.930 51.910 14.300
ATOM 2291 O ASN 144 58.040 50.750 14.000
ATOM 2292 N ARG 145 57.050 52.310 15.230
ATOM 2293 H ARG 145 57.111 53.292 15.457
ATOM 2294 CA ARG 145 56.110 51.470 16.000
ATOM 2295 HA ARG 145 56.669 50.652 16.455
ATOM 2296 CB ARG 145 55.370 52.260 17.130
ATOM 2297 2HB ARG 145 56.147 52.739 17.726
ATOM 2298 3HB ARG 145 54.775 53.023 16.629
ATOM 2299 CG ARG 145 54.470 51.430 18.040
ATOM 2300 2HG ARG 145 53.420 51.551 17.772
ATOM 2301 3HG ARG 145 54.736 50.374 17.999
ATOM 2302 CD ARG 145 54.690 51.940 19.410
ATOM 2303 2HD ARG 145 55.748 51.827 19.647
ATOM 2304 3HD ARG 145 54.427 52.998 19.423
ATOM 2305 NE ARG 145 53.860 51.210 20.490
ATOM 2306 HE ARG 145 53.402 50.352 20.218
ATOM 2307 CZ ARG 145 53.620 51.700 21.700
ATOM 2308 NH1 ARG 145 54.240 52.820 22.080
ATOM 2309 1HH1 ARG 145 54.880 53.279 21.448
ATOM 2310 2HH1 ARG 145 54.066 53.203 22.998
ATOM 2311 NH2 ARG 145 52.880 50.990 22.510
ATOM 2312 1HH2 ARG 145 52.513 50.100 22.204
ATOM 2313 2HH2 ARG 145 52.679 51.335 23.438
ATOM 2314 C ARG 145 55.120 50.780 15.140
ATOM 2315 O ARG 145 54.950 49.620 15.220
ATOM 2316 N ALA 146 54.390 51.470 14.270
ATOM 2317 H ALA 146 54.474 52.475 14.329
ATOM 2318 CA ALA 146 53.400 50.910 13.350
ATOM 2319 HA ALA 146 52.650 50.364 13.922
ATOM 2320 CB ALA 146 52.700 52.060 12.590
ATOM 2321 1HB ALA 146 53.436 52.611 12.005
ATOM 2322 2HB ALA 146 51.942 51.648 11.924
ATOM 2323 3HB ALA 146 52.227 52.734 13.305
ATOM 2324 C ALA 146 54.050 49.890 12.480
ATOM 2325 O ALA 146 53.510 48.820 12.430
ATOM 2326 N LYS 147 55.180 50.090 11.810
ATOM 2327 H LYS 147 55.508 51.045 11.781
ATOM 2328 CA LYS 147 55.960 49.040 11.050
ATOM 2329 HA LYS 147 55.401 48.731 10.166
ATOM 2330 CB LYS 147 57.290 49.590 10.610
ATOM 2331 2HB LYS 147 57.589 50.466 11.185
ATOM 2332 3HB LYS 147 58.083 48.843 10.648
ATOM 2333 CG LYS 147 57.050 49.980 9.210
ATOM 2334 2HG LYS 147 56.751 49.090 8.657
ATOM 2335 3HG LYS 147 56.238 50.706 9.195
ATOM 2336 CD LYS 147 58.310 50.600 8.550
ATOM 2337 2HD LYS 147 59.145 49.913 8.687
ATOM 2338 3HD LYS 147 58.115 50.726 7.485
ATOM 2339 CE LYS 147 58.660 51.960 9.170
ATOM 2340 2HE LYS 147 57.778 52.600 9.149
ATOM 2341 3HE LYS 147 58.976 51.812 10.203
ATOM 2342 NZ LYS 147 59.750 52.600 8.410
ATOM 2343 1HZ LYS 147 59.457 52.738 7.453
ATOM 2344 2HZ LYS 147 59.972 53.493 8.827
ATOM 2345 3HZ LYS 147 60.567 52.007 8.430
ATOM 2346 C LYS 147 56.190 47.760 11.820
ATOM 2347 O LYS 147 55.740 46.700 11.370
ATOM 2348 N ARG 148 56.810 47.890 12.990
ATOM 2349 H ARG 148 57.330 48.752 13.070
ATOM 2350 CA ARG 148 57.010 46.870 14.000
ATOM 2351 HA ARG 148 57.534 46.044 13.519
ATOM 2352 CB ARG 148 57.810 47.300 15.250
ATOM 2353 2HB ARG 148 57.269 48.106 15.746
ATOM 2354 3HB ARG 148 57.885 46.446 15.923
ATOM 2355 CG ARG 148 59.210 47.780 14.880
ATOM 2356 2HG ARG 148 59.677 47.072 14.195
ATOM 2357 3HG ARG 148 59.154 48.760 14.407
ATOM 2358 CD ARG 148 60.060 47.880 16.180
ATOM 2359 2HD ARG 148 59.946 46.932 16.706
ATOM 2360 3HD ARG 148 61.098 48.001 15.871
ATOM 2361 NE ARG 148 59.700 49.010 17.130
ATOM 2362 HE ARG 148 59.185 48.647 17.919
ATOM 2363 CZ ARG 148 59.890 50.300 17.050
ATOM 2364 NH1 ARG 148 60.800 50.860 16.280
ATOM 2365 1HH1 ARG 148 61.399 50.281 15.708
ATOM 2366 2HH1 ARG 148 60.895 51.865 16.265
ATOM 2367 NH2 ARG 148 59.170 51.010 17.840
ATOM 2368 1HH2 ARG 148 58.515 50.560 18.463
ATOM 2369 2HH2 ARG 148 59.262 52.016 17.835
ATOM 2370 C ARG 148 55.660 46.100 14.340
ATOM 2371 O ARG 148 55.470 44.980 13.780
ATOM 2372 N VAL 149 54.690 46.720 15.050
ATOM 2373 H VAL 149 55.002 47.574 15.489
ATOM 2374 CA VAL 149 53.340 46.190 15.410
ATOM 2375 HA VAL 149 53.458 45.334 16.075
ATOM 2376 CB VAL 149 52.480 47.250 16.120
ATOM 2377 HB VAL 149 52.353 48.063 15.405
ATOM 2378 CG1 VAL 149 51.090 46.780 16.620
ATOM 2379 1HG1 VAL 149 51.216 45.967 17.335
ATOM 2380 2HG1 VAL 149 50.577 47.612 17.103
ATOM 2381 3HG1 VAL 149 50.498 46.430 15.774
ATOM 2382 CG2 VAL 149 53.190 47.810 17.390
ATOM 2383 1HG2 VAL 149 54.136 48.270 17.105
ATOM 2384 2HG2 VAL 149 52.552 48.556 17.864
ATOM 2385 3HG2 VAL 149 53.379 46.996 18.090
ATOM 2386 C VAL 149 52.700 45.510 14.200
ATOM 2387 O VAL 149 52.540 44.320 14.200
ATOM 2388 N ILE 150 52.320 46.250 13.120
ATOM 2389 H ILE 150 52.285 47.234 13.347
ATOM 2390 CA ILE 150 51.810 45.830 11.860
ATOM 2391 HA ILE 150 50.771 45.610 12.107
ATOM 2392 CB ILE 150 51.860 46.920 10.730
ATOM 2393 HB ILE 150 52.903 47.222 10.630
ATOM 2394 CG2 ILE 150 51.330 46.460 9.370
ATOM 2395 1HG2 ILE 150 50.287 46.158 9.469
ATOM 2396 2HG2 ILE 150 51.405 47.279 8.655
ATOM 2397 3HG2 ILE 150 51.920 45.615 9.017
ATOM 2398 CG1 ILE 150 50.830 48.030 11.180
ATOM 2399 2HG1 ILE 150 49.828 47.639 11.000
ATOM 2400 3HG1 ILE 150 50.970 48.192 12.249
ATOM 2401 CD1 ILE 150 51.000 49.350 10.440
ATOM 2402 1HD1 ILE 150 50.860 49.189 9.371
ATOM 2403 2HD1 ILE 150 50.261 50.066 10.799
ATOM 2404 3HD1 ILE 150 52.001 49.742 10.620
ATOM 2405 C ILE 150 52.370 44.520 11.400
ATOM 2406 O ILE 150 51.670 43.630 10.960
ATOM 2407 N THR 151 53.730 44.360 11.380
ATOM 2408 H THR 151 54.295 45.160 11.627
ATOM 2409 CA THR 151 54.420 43.120 10.930
ATOM 2410 HA THR 151 54.043 42.917 9.928
ATOM 2411 CB THR 151 55.970 43.150 10.880
ATOM 2412 HB THR 151 56.307 43.080 11.914
ATOM 2413 CG2 THR 151 56.640 42.050 10.050
ATOM 2414 1HG2 THR 151 56.304 42.119 9.015
ATOM 2415 2HG2 THR 151 57.722 42.173 10.089
ATOM 2416 3HG2 THR 151 56.371 41.074 10.454
ATOM 2417 OG1 THR 151 56.470 44.360 10.310
ATOM 2418 1HG THR 151 57.430 44.336 10.299
ATOM 2419 C THR 151 53.990 41.940 11.790
ATOM 2420 O THR 151 53.750 40.870 11.220
ATOM 2421 N THR 152 53.930 42.140 13.120
ATOM 2422 H THR 152 54.292 42.987 13.533
ATOM 2423 CA THR 152 53.440 41.090 14.010
ATOM 2424 HA THR 152 53.880 40.140 13.706
ATOM 2425 CB THR 152 53.730 41.310 15.480
ATOM 2426 HB THR 152 53.436 42.336 15.701
ATOM 2427 CG2 THR 152 53.020 40.360 16.440
ATOM 2428 1HG2 THR 152 53.314 39.334 16.220
ATOM 2429 2HG2 THR 152 53.297 40.605 17.465
ATOM 2430 3HG2 THR 152 51.941 40.462 16.322
ATOM 2431 OG1 THR 152 55.190 41.170 15.650
ATOM 2432 1HG THR 152 55.419 41.303 16.573
ATOM 2433 C THR 152 51.880 40.870 13.790
ATOM 2434 O THR 152 51.410 39.780 13.580
ATOM 2435 N PHE 153 51.190 41.960 13.530
ATOM 2436 H PHE 153 51.655 42.843 13.375
ATOM 2437 CA PHE 153 49.690 41.910 13.400
ATOM 2438 HA PHE 153 49.254 41.438 14.280
ATOM 2439 CB PHE 153 49.140 43.300 13.280
ATOM 2440 2HB PHE 153 49.785 44.074 13.696
ATOM 2441 3HB PHE 153 48.971 43.498 12.222
ATOM 2442 CG PHE 153 47.790 43.440 13.970
ATOM 2443 CD1 PHE 153 46.910 42.390 14.210
ATOM 2444 HD1 PHE 153 47.086 41.374 13.858
ATOM 2445 CE1 PHE 153 45.740 42.690 14.950
ATOM 2446 HE1 PHE 153 45.022 41.880 15.075
ATOM 2447 CZ PHE 153 45.480 43.950 15.510
ATOM 2448 HZ PHE 153 44.630 44.108 16.174
ATOM 2449 CE2 PHE 153 46.340 45.020 15.200
ATOM 2450 HE2 PHE 153 46.121 46.037 15.524
ATOM 2451 CD2 PHE 153 47.480 44.760 14.470
ATOM 2452 HD2 PHE 153 48.183 45.564 14.253
ATOM 2453 C PHE 153 49.400 41.120 12.050
ATOM 2454 O PHE 153 48.360 40.320 11.950
ATOM 2455 N ARG 154 50.290 41.210 11.020
ATOM 2456 H ARG 154 50.979 41.943 11.106
ATOM 2457 CA ARG 154 50.220 40.460 9.750
ATOM 2458 HA ARG 154 49.173 40.412 9.451
ATOM 2459 CB ARG 154 51.030 41.070 8.600
ATOM 2460 2HB ARG 154 50.807 42.136 8.567
ATOM 2461 3HB ARG 154 52.087 40.927 8.827
ATOM 2462 CG ARG 154 50.700 40.420 7.200
ATOM 2463 2HG ARG 154 50.925 39.358 7.297
ATOM 2464 3HG ARG 154 49.629 40.552 7.048
ATOM 2465 CD ARG 154 51.480 41.010 5.970
ATOM 2466 2HD ARG 154 51.480 40.274 5.166
ATOM 2467 3HD ARG 154 50.975 41.916 5.633
ATOM 2468 NE ARG 154 52.860 41.340 6.300
ATOM 2469 HE ARG 154 52.955 42.339 6.414
ATOM 2470 CZ ARG 154 53.950 40.560 6.500
ATOM 2471 NH1 ARG 154 53.920 39.270 6.470
ATOM 2472 1HH1 ARG 154 53.049 38.792 6.290
ATOM 2473 2HH1 ARG 154 54.768 38.744 6.627
ATOM 2474 NH2 ARG 154 55.130 41.050 6.700
ATOM 2475 1HH2 ARG 154 55.263 42.051 6.711
ATOM 2476 2HH2 ARG 154 55.913 40.429 6.844
ATOM 2477 C ARG 154 50.560 38.970 10.020
ATOM 2478 O ARG 154 49.720 38.190 9.730
ATOM 2479 N THR 155 51.740 38.600 10.420
ATOM 2480 H THR 155 52.341 39.336 10.761
ATOM 2481 CA THR 155 52.250 37.260 10.400
ATOM 2482 HA THR 155 51.912 36.824 9.460
ATOM 2483 CB THR 155 53.780 37.090 10.500
ATOM 2484 HB THR 155 53.938 36.013 10.549
ATOM 2485 CG2 THR 155 54.650 37.680 9.400
ATOM 2486 1HG2 THR 155 54.493 38.757 9.350
ATOM 2487 2HG2 THR 155 55.699 37.476 9.616
ATOM 2488 3HG2 THR 155 54.383 37.230 8.444
ATOM 2489 OG1 THR 155 54.210 37.710 11.680
ATOM 2490 1HG THR 155 55.162 37.616 11.762
ATOM 2491 C THR 155 51.670 36.350 11.610
ATOM 2492 O THR 155 51.550 35.160 11.610
ATOM 2493 N GLY 156 51.180 37.060 12.620
ATOM 2494 H GLY 156 50.893 38.019 12.484
ATOM 2495 CA GLY 156 51.040 36.470 13.970
ATOM 2496 2HA GLY 156 50.678 37.270 14.616
ATOM 2497 3HA GLY 156 50.276 35.697 13.887
ATOM 2498 C GLY 156 52.280 35.870 14.580
ATOM 2499 O GLY 156 52.150 34.800 15.170
ATOM 2500 N THR 157 53.470 36.480 14.390
ATOM 2501 H THR 157 53.481 37.212 13.695
ATOM 2502 CA THR 157 54.730 36.130 15.050
ATOM 2503 HA THR 157 54.537 35.703 16.034
ATOM 2504 CB THR 157 55.610 35.110 14.220
ATOM 2505 HB THR 157 56.605 35.125 14.665
ATOM 2506 CG2 THR 157 55.100 33.710 14.190
ATOM 2507 1HG2 THR 157 54.105 33.695 13.745
ATOM 2508 2HG2 THR 157 55.773 33.090 13.597
ATOM 2509 3HG2 THR 157 55.049 33.320 15.206
ATOM 2510 OG1 THR 157 55.800 35.470 12.880
ATOM 2511 1HG THR 157 56.340 34.807 12.444
ATOM 2512 C THR 157 55.570 37.380 15.350
ATOM 2513 O THR 157 55.350 38.490 14.830
ATOM 2514 N TRP 158 56.460 37.310 16.420
ATOM 2515 H TRP 158 56.637 36.358 16.706
ATOM 2516 CA TRP 158 57.200 38.430 17.140
ATOM 2517 HA TRP 158 56.493 39.213 17.414
ATOM 2518 CB TRP 158 57.880 37.920 18.410
ATOM 2519 2HB TRP 158 58.553 37.101 18.155
ATOM 2520 3HB TRP 158 58.442 38.710 18.909
ATOM 2521 CG TRP 158 56.910 37.380 19.420
ATOM 2522 CD1 TRP 158 56.840 36.120 19.840
ATOM 2523 HD1 TRP 158 57.611 35.464 19.435
ATOM 2524 NE1 TRP 158 55.780 35.910 20.720
ATOM 2525 HE1 TRP 158 55.397 34.996 20.912
ATOM 2526 CE2 TRP 158 55.200 37.070 21.020
ATOM 2527 CZ2 TRP 158 54.050 37.460 21.750
ATOM 2528 HZ2 TRP 158 53.585 36.638 22.295
ATOM 2529 CH2 TRP 158 53.570 38.780 21.760
ATOM 2530 HH2 TRP 158 52.658 39.091 22.270
ATOM 2531 CZ3 TRP 158 54.330 39.750 21.060
ATOM 2532 HZ3 TRP 158 54.176 40.820 21.201
ATOM 2533 CE3 TRP 158 55.320 39.340 20.150
ATOM 2534 HE3 TRP 158 55.634 40.111 19.447
ATOM 2535 CD2 TRP 158 55.830 38.070 20.140
ATOM 2536 C TRP 158 58.350 39.000 16.230
ATOM 2537 O TRP 158 59.280 39.630 16.710
ATOM 2538 N ASP 159 58.170 39.020 14.920
ATOM 2539 H ASP 159 57.245 38.781 14.591
ATOM 2540 CA ASP 159 59.230 39.250 13.920
ATOM 2541 HA ASP 159 59.943 38.426 13.958
ATOM 2542 CB ASP 159 58.660 39.340 12.500
ATOM 2543 2HB ASP 159 57.898 40.119 12.528
ATOM 2544 3HB ASP 159 59.445 39.625 11.799
ATOM 2545 CG ASP 159 58.030 38.030 12.050
ATOM 2546 OD1 ASP 159 58.580 37.380 11.170
ATOM 2547 OD2 ASP 159 56.950 37.670 12.550
ATOM 2548 C ASP 159 60.090 40.470 14.230
ATOM 2549 O ASP 159 61.320 40.430 14.240
ATOM 2550 N ALA 160 59.470 41.620 14.420
ATOM 2551 H ALA 160 58.463 41.576 14.361
ATOM 2552 CA ALA 160 60.070 42.870 14.620
ATOM 2553 HA ALA 160 60.873 42.980 13.891
ATOM 2554 CB ALA 160 59.050 43.930 14.370
ATOM 2555 1HB ALA 160 58.244 43.838 15.098
ATOM 2556 2HB ALA 160 59.514 44.912 14.465
ATOM 2557 3HB ALA 160 58.645 43.816 13.364
ATOM 2558 C ALA 160 60.690 43.030 16.000
ATOM 2559 O ALA 160 61.340 44.050 16.260
ATOM 2560 N TYR 161 60.360 42.120 16.950
ATOM 2561 H TYR 161 59.730 41.373 16.694
ATOM 2562 CA TYR 161 60.730 42.270 18.380
ATOM 2563 HA TYR 161 61.180 43.247 18.556
ATOM 2564 CB TYR 161 59.490 42.150 19.230
ATOM 2565 2HB TYR 161 59.091 41.202 18.869
ATOM 2566 3HB TYR 161 59.690 42.076 20.299
ATOM 2567 CG TYR 161 58.480 43.250 18.980
ATOM 2568 CD1 TYR 161 57.620 43.090 17.840
ATOM 2569 HD1 TYR 161 57.663 42.167 17.261
ATOM 2570 CE1 TYR 161 56.730 44.110 17.470
ATOM 2571 HE1 TYR 161 55.999 43.993 16.670
ATOM 2572 CZ TYR 161 56.740 45.330 18.280
ATOM 2573 OH TYR 161 55.880 46.380 17.980
ATOM 2574 HH TYR 161 55.320 46.201 17.221
ATOM 2575 CE2 TYR 161 57.700 45.490 19.320
ATOM 2576 HE2 TYR 161 57.783 46.461 19.808
ATOM 2577 CD2 TYR 161 58.530 44.430 19.720
ATOM 2578 HD2 TYR 161 59.185 44.546 20.584
ATOM 2579 C TYR 161 61.870 41.340 18.770
ATOM 2580 O TYR 161 62.560 41.620 19.760
ATOM 2581 N LYS 162 62.070 40.200 18.030
ATOM 2582 H LYS 162 61.477 40.074 17.222
ATOM 2583 CA LYS 162 62.970 39.090 18.420
ATOM 2584 HA LYS 162 63.396 39.263 19.408
ATOM 2585 CB LYS 162 62.160 37.820 18.460
ATOM 2586 2HB LYS 162 61.276 37.979 19.077
ATOM 2587 3HB LYS 162 61.853 37.559 17.447
ATOM 2588 CG LYS 162 63.010 36.660 19.060
ATOM 2589 2HG LYS 162 63.732 36.374 18.295
ATOM 2590 3HG LYS 162 63.538 37.073 19.920
ATOM 2591 CD LYS 162 62.220 35.440 19.490
ATOM 2592 2HD LYS 162 62.852 34.879 20.179
ATOM 2593 3HD LYS 162 61.339 35.803 20.020
ATOM 2594 CE LYS 162 61.780 34.520 18.330
ATOM 2595 2HE LYS 162 60.797 34.093 18.530
ATOM 2596 3HE LYS 162 61.751 35.073 17.391
ATOM 2597 NZ LYS 162 62.790 33.420 18.230
ATOM 2598 1HZ LYS 162 62.816 32.907 19.100
ATOM 2599 2HZ LYS 162 62.534 32.795 17.479
ATOM 2600 3HZ LYS 162 63.701 33.815 18.044
ATOM 2601 C LYS 162 64.210 39.000 17.570
ATOM 2602 O LYS 162 64.120 39.120 16.360
ATOM 2603 OXT LYS 162 65.310 38.890 18.140
TER
ATOM 2604 C1 TMP 163 41.249 44.585 18.477
ATOM 2605 C2 TMP 163 41.765 45.448 19.452
ATOM 2606 C3 TMP 163 41.804 44.568 17.193
ATOM 2607 C4 TMP 163 40.093 43.673 18.812
ATOM 2608 C5 TMP 163 42.837 46.293 19.141
ATOM 2609 C6 TMP 163 42.876 45.414 16.882
ATOM 2610 C7 TMP 163 43.392 46.276 17.857
ATOM 2611 C8 TMP 163 44.548 47.188 17.522
ATOM 2612 H1 TMP 163 41.344 45.461 20.426
ATOM 2613 H2 TMP 163 41.413 43.914 16.453
ATOM 2614 H3 TMP 163 40.317 42.653 18.465
ATOM 2615 H4 TMP 163 39.938 43.664 19.902
ATOM 2616 H5 TMP 163 39.182 44.038 18.314
ATOM 2617 H6 TMP 163 43.229 46.947 19.881
ATOM 2618 H7 TMP 163 43.297 45.401 15.908
ATOM 2619 H8 TMP 163 45.334 46.612 17.012
ATOM 2620 H9 TMP 163 44.199 47.996 16.861
ATOM 2621 H10 TMP 163 44.954 47.621 18.448
TER
END
wrappers/python/tests/systems/alanine-dipeptide-explicit.inpcrd 0 → 100644
View file @ 76f7acf7
ACE
2269
15.9081745 11.9692554 16.0887376 15.3772539 12.8994663 15.8864236
14.4705674 12.9396154 16.4900842 15.1121570 12.9447762 14.8301237
16.2444450 14.1135468 16.2253753 17.3824473 13.9641059 16.6647591
15.6989683 15.3142922 16.0182746 14.7592066 15.3862303 15.6552704
16.4175862 16.5406327 16.2998410 16.6830859 16.5723495 17.3565355
17.6960364 16.6299321 15.4732728 17.4457854 16.6085548 14.4126043
18.2148775 17.5601067 15.7049610 18.3425233 15.7850529 15.7106183
15.5675811 17.7606820 15.9751026 14.4281062 17.6276186 15.5342725
16.1255317 18.9534919 16.1944672 17.0659732 19.0119080 16.5581383
15.4197488 20.1900762 15.9255217 14.4251903 19.9650242 15.5404170
15.3303961 20.7657892 16.8467552 15.9719836 20.7709491 15.1867907
28.4141360 24.9094270 23.6149030 28.3335410 23.9948880 23.3440740
28.0005780 25.4061340 22.9088740 26.5459400 26.6873290 25.4958300
25.7701500 26.2073730 25.7856870 27.1972330 26.0078940 25.3214460
20.5625230 26.9993100 26.3734060 19.7310110 26.7441810 26.7730570
21.1706210 27.0703870 27.1091980 18.9717180 21.9594990 20.1576450
18.0833880 22.3010960 20.0556330 19.2558370 21.7595310 19.2657280
16.9350190 24.5600640 26.0416150 17.5066300 23.7922840 26.0419790
16.9351730 24.8589400 25.1322760 25.9868390 29.3630480 25.5028460
25.9176670 28.4220420 25.3417590 26.7488250 29.4531890 26.0751030
18.1775060 19.9685000 27.8285080 17.9977900 19.0710750 28.1087840
17.7755140 20.5156870 28.5032030 27.0173560 22.1700860 25.7297390
27.3938380 21.2972740 25.6171060 26.9193070 22.5059560 24.8387830
21.1478570 20.5426490 21.1914830 21.2545320 21.4430220 21.4983590
20.2370930 20.4944460 20.9009480 18.7961730 22.4645500 26.4367420
19.4771840 22.7283870 27.0554820 18.4809780 21.6246370 26.7705430
22.9886300 23.5112860 25.5240010 23.4964520 24.0093830 26.1645030
23.5199540 22.7348060 25.3479370 21.2722400 18.1511420 29.7903430
21.2740840 18.6683810 28.9849330 20.4426710 17.6741600 29.7673360
27.6593490 28.2630730 21.2893330 27.0410760 28.7280180 20.7256050
28.1716740 28.9558210 21.7062840 22.5225250 27.7906600 27.9676930
22.1894630 28.4175520 28.6098000 22.6991930 28.3168480 27.1878600
20.9537730 19.8621380 27.7973880 21.2954540 20.7063430 27.5027750
20.0153540 20.0105120 27.9139220 21.7344350 29.7587400 29.7826110
22.3518350 30.4338480 29.5010560 20.8737470 30.1675380 29.6913610
17.0276690 28.9487260 18.6632960 16.6504670 29.4374360 17.9317860
17.2849760 29.6212540 19.2939490 24.6365620 17.3503650 24.1218470
24.9440600 16.7950540 23.4053970 23.7066320 17.4848110 23.9391460
29.5866120 27.9700780 27.7408540 30.0034910 27.7560890 26.9062000
30.3105940 28.2273570 28.3117160 27.0246380 25.4152480 20.8578590
26.0975660 25.3489860 21.0867060 27.1771200 26.3532610 20.7433830
27.0115460 21.6869480 17.8545750 26.0719130 21.8483440 17.9398210
27.3298720 22.4055160 17.3081740 31.0543670 26.9772780 21.3613840
30.4356090 26.6392330 20.7140140 31.0368120 26.3332540 22.0693030
30.4970230 23.1557320 28.7779650 30.0841410 23.9811030 29.0319640
29.7646180 22.5702360 28.5856010 22.6303020 25.9417220 23.6398320
22.2260020 25.2294470 23.1444220 22.7166140 25.5970460 24.5286360
23.0984720 29.6284780 25.8037530 22.8013010 29.0230250 25.1245310
24.0484540 29.6662090 25.6926890 21.3431640 22.7160430 27.4197360
21.8946230 22.8255770 26.6450610 21.8575150 23.0898030 28.1352590
29.2308370 26.2159590 18.3686590 29.6701650 25.3782020 18.2224410
29.9436790 26.8488990 18.4550730 19.3307650 24.8362200 21.1404970
19.2105250 25.5624290 20.5286240 19.0208540 24.0665110 20.6632880
16.9693020 28.0077340 26.9473610 17.0473440 28.1426110 26.0029330
17.5834700 27.2993230 27.1401730 18.2140650 29.7077530 23.3579790
17.8068730 29.8492120 22.5033390 19.1053660 29.4237690 23.1551000
17.0252540 29.0491510 29.4868070 17.1883580 28.5796870 28.6687440
17.4904990 28.5415070 30.1516910 21.7971310 18.1797270 24.5228640
21.3539460 18.9606810 24.1913160 22.3556300 18.5027160 25.2299580
24.9130130 17.8007970 19.4034470 24.2884310 17.7967840 20.1287780
24.8260250 16.9338930 19.0070440 23.8347210 18.7244600 26.3818240
24.1319540 19.6307430 26.3010260 24.3832770 18.2363380 25.7677810
21.5885530 23.3030840 22.2509890 21.3626450 23.0868010 23.1556510
20.8078060 23.7359300 21.9055860 28.8183290 23.3094210 20.8500540
28.2192180 24.0330010 20.6664160 29.3662900 23.2470990 20.0676990
27.4248160 21.9457750 22.8803820 27.8177730 22.2629950 22.0672510
27.7865010 21.0669630 22.9948340 16.4612330 18.5358550 25.1034020
16.1725380 19.1061410 25.8159000 17.2058090 18.0563000 25.4665250
28.0103300 24.5363500 26.9754600 27.2784420 25.0450310 27.3244700
27.6127640 23.7193480 26.6743380 24.4480690 21.2117700 25.3807090
24.4516750 20.7707650 24.5311630 25.3431810 21.5335030 25.4878910
20.2983070 21.0944190 24.3401300 19.9583120 21.5719420 25.0968350
19.5360390 20.6409310 23.9802400 24.5100840 22.2129780 18.3713850
24.6313660 22.1716260 19.3199670 24.1249350 23.0753930 18.2160580
28.4729210 19.9897180 26.3877540 28.4901950 20.4405830 27.2319390
28.2244790 19.0902820 26.6010980 23.5222340 24.5230920 17.7697150
22.9539240 24.0749170 17.1433060 24.2311340 24.8823700 17.2362300
24.7488660 25.2719480 27.1272500 25.1158790 24.7978050 27.8733840
24.5593720 26.1461050 27.4680840 17.6129150 20.0163170 23.2565970
17.3276070 19.6518840 24.0944590 17.5508010 19.2843630 22.6429110
22.5388030 24.3128120 29.4456710 22.2345100 25.1920100 29.6707070
23.4934490 24.3727910 29.4814150 21.0669820 28.5189110 20.0423560
20.2932080 27.9786730 19.8822280 21.7964450 27.9995720 19.7041320
27.2867740 18.9092430 19.9779340 26.4732350 18.4105600 19.9024650
27.0929690 19.7490680 19.5615690 30.0016130 23.2812080 18.2741500
30.8895750 23.5929310 18.0992840 29.9721220 22.4084330 17.8822080
21.1107220 28.1869490 23.6802370 21.6285890 27.3837750 23.6259260
20.6591240 28.1248630 24.5219200 25.9976720 29.4535770 18.9529670
26.3392420 30.1978000 18.4572990 25.1689430 29.7666890 19.3154500
28.8804130 28.7751610 24.3175180 29.2327950 28.1779740 23.6576550
27.9966460 28.4495840 24.4883430 24.9667410 29.5349300 21.7245590
25.6538540 30.0818510 22.1053180 24.1799830 30.0790030 21.7595200
17.1059810 25.1522120 17.2162670 17.9754660 25.4346920 17.4998590
16.6150130 25.9657990 17.1011480 24.2694620 26.5395330 21.3370950
24.7257400 27.3500580 21.5631140 23.9182830 26.2218470 22.1689440
20.1706400 16.8832980 21.8093470 20.0421030 16.8750880 22.7578390
19.3468420 17.2216070 21.4584480 27.8459310 30.0534020 27.2840700
28.4881540 29.3527180 27.3972870 28.3708660 30.8332460 27.1037590
19.0906320 26.9695590 19.3444730 18.4834270 27.7094490 19.3540030
19.5655670 27.0594950 18.5182930 28.6639110 21.1346410 29.0201620
29.0319930 20.3141620 29.3481190 27.8037310 21.1948300 29.4357270
23.9985170 22.3689300 21.2447060 23.2901320 22.8375640 21.6860670
24.2829650 21.7111310 21.8792250 25.6241100 23.7886000 29.2439590
26.1226350 24.2631820 29.9091440 25.7664050 22.8649520 29.4509620
28.0300600 19.0939960 22.6842850 27.9068380 19.1126090 21.7352360
28.9785160 19.1418900 22.8041250 22.2020190 20.6774380 18.6197770
23.0510720 21.1144530 18.5537960 21.8351460 20.9894640 19.4469830
21.1011610 26.9306740 17.0933300 21.8674880 26.8188100 17.6558730
21.1786300 26.2344710 16.4410070 19.7958370 24.3631810 17.7766190
19.8761960 23.4159320 17.8883590 20.6878120 24.6938690 17.8826850
24.2252790 28.9060920 16.5668650 24.1203430 28.2913270 17.2930030
24.0577010 28.3826810 15.7831660 27.4655520 27.9680950 17.1710640
26.9165620 28.4150250 17.8153380 28.0874780 27.4630200 17.6948310
23.1330640 26.9271870 19.0675940 23.5547060 26.7611740 19.9107330
23.2581480 26.1172100 18.5731080 25.6458280 25.9509480 16.3153040
26.1663940 25.2358500 15.9494190 26.2926680 26.5895350 16.6153550
24.5491800 18.4304030 28.9871600 24.1009100 18.4528290 28.1417150
23.9157000 18.0323050 29.5841900 24.9551350 27.3258360 29.6084040
25.3739460 28.1691090 29.4360280 24.0359980 27.4630400 29.3790820
29.6303150 25.6111730 29.5684390 29.1038370 26.1354350 28.9649530
29.9734490 26.2439120 30.1994120 22.0289540 23.0005100 16.0134100
21.8278600 22.1372460 16.3747440 21.8581590 22.9138460 15.0755700
29.5077850 17.8113330 18.5420980 29.7880140 16.9681230 18.8980400
28.7343580 18.0436440 19.0559730 20.8272340 20.1005720 16.0011980
21.1298240 20.1073150 15.0931130 21.5666930 19.7503580 16.4979640
24.0457270 19.0440340 16.9868180 23.6979270 18.3664330 16.4070630
24.2470040 18.5829850 17.8011570 19.8502470 29.4048140 16.8341780
20.2877340 29.9477810 17.4899360 20.3350200 28.5795090 16.8438120
21.6610190 30.5246180 21.9464010 21.3605730 30.4011150 22.8467920
21.5547680 29.6654770 21.5379740 17.3862910 25.5727990 23.3832550
16.7311750 25.3039630 22.7392250 18.2240860 25.4632470 22.9334530
30.3353350 20.3669280 17.6051040 30.7538230 20.1800260 16.7647700
30.0289410 19.5148330 17.9153970 18.4238840 25.9580560 27.9235890
18.7911880 25.8707960 28.8031910 17.8549660 25.1947110 27.8242750
16.6000990 22.7826920 19.3257880 15.6965070 23.0457120 19.1509540
17.0841610 23.0538090 18.5457840 19.1428200 21.8392460 17.2352260
19.8519900 21.4175680 16.7499540 18.4268140 21.9067690 16.6035610
18.4794550 17.1437980 26.1777530 19.1270740 16.5935360 25.7372690
18.8996390 17.3981130 26.9993340 18.2326550 17.2993650 28.9202850
17.8841370 17.7557470 29.6861030 17.9014250 16.4050780 29.0025280
29.1233970 16.7107730 28.4083850 28.2493810 17.0442840 28.2056780
29.0144720 16.2380910 29.2335720 30.0305950 18.9178600 29.7925570
29.7019310 18.1030360 29.4127300 30.9788250 18.8748410 29.6691260
26.8708790 17.6277570 27.3476760 26.0880580 18.1023070 27.6273520
26.5771720 16.7232400 27.2389940 18.2149200 17.9325050 19.8690480
18.9728560 18.0453930 19.2954510 17.7526370 18.7694250 19.8233910
24.7563010 20.0464320 22.8592790 23.9437520 19.6721210 22.5188670
25.2604650 19.2909400 23.1613980 29.2587990 16.7106770 24.0975860
29.8617360 17.2826980 24.5724380 28.5180980 17.2746210 23.8749760
20.5874350 18.4589100 18.4092450 21.1167110 17.6718900 18.2800400
21.2202670 19.1380290 18.6427980 22.7812190 18.1964240 21.4637840
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5.6737200 2.4374210 25.3807090 5.6773260 1.9964160 24.5311630
6.5688320 2.7591540 25.4878910 5.7357350 3.4386290 18.3713850
5.8570170 3.3972770 19.3199670 5.3505860 4.3010440 18.2160580
4.7478850 5.7487430 17.7697150 4.1795750 5.3005680 17.1433060
5.4567850 6.1080210 17.2362300 5.9745170 6.4975990 27.1272500
6.3415300 6.0234560 27.8733840 5.7850230 7.3717560 27.4680840
3.7644540 5.5384630 29.4456710 3.4601610 6.4176610 29.6707070
4.7191000 5.5984420 29.4814150 2.2926330 9.7445620 20.0423560
1.5188590 9.2043240 19.8822280 3.0220960 9.2252230 19.7041320
13.0514310 8.7410980 25.8349950 13.7713430 9.2366270 25.4446060
12.8496130 8.0628870 25.1903820 11.2272640 4.5068590 18.2741500
12.1152260 4.8185820 18.0992840 11.1977730 3.6340840 17.8822080
2.3363730 9.4126000 23.6802370 2.8542400 8.6094260 23.6259260
1.8847750 9.3505140 24.5219200 7.2233230 10.6792280 18.9529670
7.5648930 11.4234510 18.4572990 6.3945940 10.9923400 19.3154500
13.4986910 5.8180430 17.7421360 13.4150630 6.2494650 16.8917800
14.2181100 6.2778780 18.1748180 14.5274160 12.6722690 20.4703490
13.8850320 12.0178310 20.7447210 14.1404820 13.0777780 19.6944160
10.1060640 10.0008120 24.3175180 10.4584460 9.4036250 23.6576550
9.2222970 9.6752350 24.4883430 6.1923920 10.7605810 21.7245590
6.8795050 11.3075020 22.1053180 5.4056340 11.3046540 21.7595200
5.4951130 7.7651840 21.3370950 5.9513910 8.5757090 21.5631140
5.1439340 7.4474980 22.1689440 7.7983740 13.2758180 28.5663250
8.4425960 13.4817560 29.2436670 8.1613180 12.5146580 28.1134100
9.0715820 11.2790530 27.2840700 9.7138050 10.5783690 27.3972870
9.5965170 12.0588970 27.1037590 12.4987790 9.4811090 18.6694000
12.2109490 9.9423780 19.4571880 13.2939960 9.0208860 18.9378220
4.7156190 12.9737210 18.5997970 4.7066290 13.7066900 17.9842480
3.7954550 12.7268790 18.6924930 9.8895620 2.3602920 29.0201620
10.2576440 1.5398130 29.3481190 9.0293820 2.4204810 29.4357270
7.7015790 13.0365450 17.2623160 7.8027770 12.8329440 16.3325140
6.8017530 12.7823730 17.4670940 5.2241680 3.5945810 21.2447060
4.5157830 4.0632150 21.6860670 5.5086160 2.9367820 21.8792250
6.8497610 5.0142510 29.2439590 7.3482860 5.4888330 29.9091440
6.9920560 4.0906030 29.4509620 6.3433900 15.5551770 21.9570830
6.5975400 15.5173160 21.0350200 5.3946380 15.4285100 21.9499080
3.4276700 1.9030890 18.6197770 4.2767230 2.3401040 18.5537960
3.0607970 2.2151150 19.4469830 12.3486480 6.4743650 23.5329340
11.4076620 6.4893880 23.7077030 12.6630550 5.6879610 23.9789640
2.3268120 8.1563250 17.0933300 3.0931390 8.0444610 17.6558730
2.4042810 7.4601220 16.4410070 14.3512060 13.6452500 25.2083600
14.4759480 14.4683670 25.6807410 15.2177620 13.4343230 24.8607750
1.8229590 15.7383710 24.8800730 2.5592070 15.1899170 25.1509300
2.2070510 16.6039720 24.7406720 4.9331900 14.9114020 16.7026300
5.7260510 15.2002850 16.2508090 4.4136250 14.4806190 16.0238780
5.4509300 10.1317430 16.5668650 5.3459940 9.5169780 17.2930030
5.2833520 9.6083320 15.7831660 8.6912030 9.1937460 17.1710640
8.1422130 9.6406760 17.8153380 9.3131290 8.6886710 17.6948310
4.3587150 8.1528380 19.0675940 4.7803570 7.9868250 19.9107330
4.4837990 7.3428610 18.5731080 6.8714790 7.1765990 16.3153040
7.3920450 6.4615010 15.9494190 7.5183190 7.8151860 16.6153550
6.1807860 8.5514870 29.6084040 6.5995970 9.3947600 29.4360280
5.2616490 8.6886910 29.3790820 10.8559660 6.8368240 29.5684390
10.3294880 7.3610860 28.9649530 11.1991000 7.4695630 30.1994120
3.2546050 4.2261610 16.0134100 3.0535110 3.3628970 16.3747440
3.0838100 4.1394970 15.0755700 7.4362820 15.2577600 18.6054780
8.3313610 15.5962570 18.6273540 7.4680450 14.5357010 17.9779060
2.8866700 11.7502690 21.9464010 2.5862240 11.6267660 22.8467920
2.7804190 10.8911280 21.5379740 15.1115080 8.2746570 19.1524890
15.8733990 8.8443220 19.2584580 15.1269450 7.7073770 19.9233200
16.1175050 9.1296670 23.9966820 16.4883880 8.3463990 23.5902790
16.7576980 9.8185770 23.8184120 13.1008810 10.5133250 29.4097140
12.2868650 10.9430410 29.6722930 13.5083010 11.1251660 28.7966190
15.1634250 8.5680940 16.3097410 15.4383090 9.4759820 16.1816630
14.9744990 8.5043470 17.2459400 15.0599590 6.5049930 21.3026840
14.6843190 5.7377860 20.8708130 14.3302710 6.8872630 21.7901770
14.3350550 4.7307420 24.6034080 14.8588030 4.2370070 23.9724250
14.9209970 4.8657780 25.3481650 14.5140270 4.8147290 28.1253630
13.5642980 4.7810830 28.2398620 14.6953280 5.7247400 27.8903400
13.8250520 3.9880770 20.5426490 14.3209640 3.7551640 21.3275370
13.6266590 3.1492610 20.1264130 15.2537680 2.6241720 23.0764170
15.1436960 2.4697760 24.0146440 16.0145270 2.0962660 22.8339580
13.1584860 15.2651850 22.9365410 13.7543930 14.9436420 22.2599830
13.4163010 14.7923670 23.7278680 4.7653460 13.2529350 28.6865760
4.5244820 13.5203910 27.7996280 5.7056100 13.4235080 28.7416620
16.0257620 15.2723730 29.4876400 15.5315900 15.6692600 28.7703530
15.4170910 14.6472940 29.8813680 13.7097070 15.9147150 26.7663140
13.2500040 16.6662960 26.3921160 13.0809530 15.1953620 26.7077940
4.1392790 14.2235390 25.9411270 4.6557810 13.6122750 25.4159530
4.7890170 14.7264170 26.4322280 6.8788290 15.1143880 26.7680250
7.1666100 14.8598180 25.8913260 7.3911510 14.5621240 27.3585820
15.1805710 15.5785550 21.1322700 15.3557900 14.8923290 20.4883620
14.4827280 16.1032600 20.7399370 3.0233360 15.9680390 18.6858010
3.7552180 15.6839670 18.1381900 3.2827030 15.7293670 19.5757390
2.1848150 12.0845120 18.6904340 1.5557030 12.5530220 19.2390170
2.2995980 11.2394340 19.1250530 9.6397870 6.1350780 4.8405540
9.5591920 5.2205390 4.5697250 9.2262290 6.6317850 4.1345250
7.7715910 7.9129800 6.7214810 6.9958010 7.4330240 7.0113380
8.4228840 7.2335450 6.5470970 11.7923340 12.3189990 5.5013940
11.3304870 11.5477230 5.8301110 12.6048890 12.3456060 6.0066390
1.7683000 12.2589700 7.7948590 2.0711040 11.3687440 7.6158810
2.5126590 12.8159920 7.5670840 8.0186650 14.6048000 5.1217930
7.3998090 15.0605500 4.5512370 8.8738430 14.7599460 4.7207630
7.2124900 10.5886990 6.7284970 7.1433180 9.6476930 6.5674100
7.9744760 10.6788400 7.3007540 8.2430070 3.3957370 6.9553900
8.6194890 2.5229250 6.8427570 8.1449580 3.7316070 6.0644340
2.3735080 1.7683000 2.4171340 2.4801830 2.6686730 2.7240100
1.4627440 1.7200970 2.1265990 4.2142810 4.7369370 6.7496520
4.7221030 5.2350340 7.3901540 4.7456050 3.9604570 6.5735880
16.3153740 2.9074560 10.4525870 15.6105910 3.2956270 9.9340980
16.5811660 3.6024850 11.0546800 8.8850000 9.4887240 2.5149840
8.2667270 9.9536690 1.9512560 9.3973250 10.1814720 2.9319350
3.7481760 9.0163110 9.1933440 3.4151140 9.6432030 9.8354510
3.9248440 9.5424990 8.4135110 12.2615670 2.8308190 6.6609780
11.5571240 3.1193080 7.2412890 12.6227830 3.6408300 6.3009340
2.9600860 10.9843910 11.0082620 3.5774860 11.6594990 10.7267070
2.0993980 11.3931890 10.9170120 13.8778450 12.4483320 8.9237260
13.1941970 13.1182430 8.9153930 14.4172740 12.6463970 8.1582120
15.3302590 2.2762980 7.0518990 14.3827500 2.3101960 7.1834420
15.6552580 3.0901930 7.4368350 11.4137190 14.2927450 7.6382440
11.4264350 13.8889740 6.7704700 10.8612410 15.0674740 7.5343870
12.7082610 11.0143670 2.7272610 12.5978940 10.0718000 2.8522030
12.7050860 11.3759310 3.6135370 10.8122630 9.1957290 8.9665050
11.2291420 8.9817400 8.1318510 11.5362450 9.4530080 9.5373670
8.2502890 6.6408990 2.0835100 7.3232170 6.5746370 2.3123570
8.4027710 7.5789120 1.9690340 14.7584730 7.5944510 9.0581290
13.9303360 7.6637600 8.5831420 15.3535210 8.1798820 8.5897120
12.2800180 8.2029290 2.5870350 11.6612600 7.8648840 1.9396650
12.2624630 7.5589050 3.2949540 11.7226740 4.3813830 10.0036160
11.3097920 5.2067540 10.2576150 10.9902690 3.7958870 9.8112520
3.8559530 7.1673730 4.8654830 3.4516530 6.4550980 4.3700730
3.9422650 6.8226970 5.7542870 4.3241230 10.8541290 7.0294040
4.0269520 10.2486760 6.3501820 5.2741050 10.8918600 6.9183400
2.5688150 3.9416940 8.6453870 3.1202740 4.0512280 7.8707120
3.0831660 4.3154540 9.3609100 12.4126840 14.4273160 10.6917140
11.9357400 15.2345350 10.4989750 11.7288630 13.7751490 10.8443350
3.4159660 10.5922980 13.6801840 2.5188190 10.8162950 13.9275240
3.4412530 10.7157920 12.7313240 8.5660260 12.3812170 3.5624340
9.0056170 13.1236500 3.1479730 8.5047150 12.6238740 4.4863300
4.0411230 13.4058000 14.4644360 4.0126660 13.8100950 13.5972790
3.8776200 12.4768360 14.3015960 9.2576040 15.0825950 11.4903350
9.7720710 14.9933960 12.2925780 8.4145120 15.4285650 11.7831260
3.7118820 15.1479820 2.6958970 3.5361300 14.2315360 2.4826770
2.8574560 15.5067110 2.9356770 10.5006500 14.5031560 3.5533840
10.9563450 13.7220940 3.8672460 10.8399020 15.2138380 4.0975020
15.2483310 3.4330410 13.8858280 14.6327580 3.9410080 13.3573740
14.9279730 2.5328740 13.8284220 12.3102140 3.4931250 12.4817130
11.4595730 3.1937000 12.8026200 12.1503930 3.7373260 11.5700950
9.4051850 4.9933000 14.5815920 9.7305260 4.1596750 14.2418150
10.1932180 5.5161520 14.7294250 2.8142040 4.5287350 3.4766400
2.5882960 4.3124520 4.3813020 2.0334570 4.9615810 3.1312370
10.0439800 4.5350720 2.0757050 9.4448690 5.2586520 1.8920670
10.5919410 4.4727500 1.2933500 5.2541250 5.4272930 14.1426670
5.1584850 4.4867660 13.9927070 6.0973230 5.6488000 13.7474740
8.6504670 3.1714260 4.1060330 9.0434240 3.4886460 3.2929020
9.0121520 2.2926140 4.2204850 6.9596840 1.9221570 15.3657190
6.2695160 1.7293770 16.0003280 7.7029140 2.2056210 15.8981490
9.2359810 5.7620010 8.2011110 8.5040930 6.2706820 8.5501210
8.8384150 4.9449990 7.8999890 5.6737200 2.4374210 6.6063600
5.6773260 1.9964160 5.7568140 6.5688320 2.7591540 6.7135420
5.9745170 6.4975990 8.3529010 6.3415300 6.0234560 9.0990350
5.7850230 7.3717560 8.6937350 3.7644540 5.5384630 10.6713220
3.4601610 6.4176610 10.8963580 4.7191000 5.5984420 10.7070660
13.0514310 8.7410980 7.0606460 13.7713430 9.2366270 6.6702570
12.8496130 8.0628870 6.4160330 8.4333110 8.8120040 12.9475460
8.3670420 7.8915710 12.6933050 7.8038250 8.9095480 13.6620100
2.3363730 9.4126000 4.9058880 2.8542400 8.6094260 4.8515770
1.8847750 9.3505140 5.7475710 3.0221390 6.8371610 14.7024130
2.7221530 6.9828790 13.8051950 3.7932630 6.2776900 14.6097520
8.3649840 11.6340610 12.6979260 8.3794380 10.7021570 12.4798170
7.6574940 11.7200370 13.3369030 14.5761050 8.2747950 12.0447840
13.8509240 8.8676730 11.8477230 15.1036510 8.2671490 11.2461210
10.1060640 10.0008120 5.5431690 10.4584460 9.4036250 4.8833060
9.2222970 9.6752350 5.7139940 6.1923920 10.7605810 2.9502100
6.8795050 11.3075020 3.3309690 5.4056340 11.3046540 2.9851710
5.4951130 7.7651840 2.5627460 5.9513910 8.5757090 2.7887650
5.1439340 7.4474980 3.3945950 7.7983740 13.2758180 9.7919760
8.4425960 13.4817560 10.4693180 8.1613180 12.5146580 9.3390610
9.0715820 11.2790530 8.5097210 9.7138050 10.5783690 8.6229380
9.5965170 12.0588970 8.3294100 10.8453440 12.0785430 11.7133270
11.1809680 12.6652120 12.3911190 9.9253780 11.9478140 11.9431060
6.6742020 12.1276760 14.8821330 6.3538890 11.4086000 15.4267020
6.0000380 12.8031830 14.9557390 9.8895620 2.3602920 10.2458130
10.2576440 1.5398130 10.5737700 9.0293820 2.4204810 10.6613780
5.2241680 3.5945810 2.4703570 4.5157830 4.0632150 2.9117180
5.5086160 2.9367820 3.1048760 6.8497610 5.0142510 10.4696100
7.3482860 5.4888330 11.1347950 6.9920560 4.0906030 10.6766130
6.3433900 15.5551770 3.1827340 6.5975400 15.5173160 2.2606710
5.3946380 15.4285100 3.1755590 12.3486480 6.4743650 4.7585850
11.4076620 6.4893880 4.9333540 12.6630550 5.6879610 5.2046150
14.3512060 13.6452500 6.4340110 14.4759480 14.4683670 6.9063920
15.2177620 13.4343230 6.0864260 1.8229590 15.7383710 6.1057240
2.5592070 15.1899170 6.3765810 2.2070510 16.6039720 5.9663230
9.6652500 11.0309650 15.2418230 9.0590660 11.0541250 14.5013980
9.3606610 10.2992690 15.7785480 11.0952870 14.7589940 13.8527640
12.0474620 14.6747960 13.8027880 10.9481090 15.4231650 14.5261430
5.6023620 8.8174230 13.7714390 4.8369290 9.3859230 13.6869060
5.7839580 8.5250440 12.8782620 12.7446970 10.5479560 14.3289410
13.4856440 10.8855320 13.8256870 11.9819650 10.7171620 13.7759180
2.5214570 4.1324930 13.1003430 1.9911030 3.6415880 12.4726770
3.1902640 4.5609130 12.5661360 11.4192630 8.5994390 12.8644620
11.8333650 8.7539470 13.7135040 10.4843630 8.7249610 13.0270400
11.8914800 5.9390550 14.8683770 12.4735570 5.1842870 14.7804250
12.0676570 6.4697990 14.0915250 6.1807860 8.5514870 10.8340550
6.5995970 9.3947600 10.6616790 5.2616490 8.6886910 10.6047330
8.5171760 6.2831050 12.2178390 8.6367970 5.6872190 12.9573230
9.3765760 6.3200740 11.7979690 10.8559660 6.8368240 10.7940900
10.3294880 7.3610860 10.1906040 11.1991000 7.4695630 11.4250630
4.0315280 14.8567880 11.9498280 3.4936370 15.5813940 11.6306980
4.2849240 14.3798220 11.1595620 5.2840530 2.8252400 13.4754210
5.8740220 2.5168250 14.1632030 4.4660770 2.3532150 13.6314110
10.1033960 2.4418210 13.7087230 9.4149480 1.7799750 13.6437220
10.8239980 1.9956480 14.1535690 6.8877490 16.0919090 12.2084930
6.8136190 16.9954230 12.5157300 5.9856330 15.7730990 12.1807000
2.8866700 11.7502690 3.1720520 2.5862240 11.6267660 4.0724430
2.7804190 10.8911280 2.7636250 16.1175050 9.1296670 5.2223330
16.4883880 8.3463990 4.8159300 16.7576980 9.8185770 5.0440630
13.1008810 10.5133250 10.6353650 12.2868650 10.9430410 10.8979440
13.5083010 11.1251660 10.0222700 15.0599590 6.5049930 2.5283350
14.6843190 5.7377860 2.0964640 14.3302710 6.8872630 3.0158280
14.4499210 5.6521450 12.1622870 14.2185300 5.4234200 11.2620820
14.7103760 6.5721000 12.1167760 14.3350550 4.7307420 5.8290590
14.8588030 4.2370070 5.1980760 14.9209970 4.8657780 6.5738160
14.5140270 4.8147290 9.3510140 13.5642980 4.7810830 9.4655130
14.6953280 5.7247400 9.1159910 13.8250520 3.9880770 1.7683000
14.3209640 3.7551640 2.5531880 13.6266590 3.1492610 1.3520640
15.2537680 2.6241720 4.3020680 15.1436960 2.4697760 5.2402950
16.0145270 2.0962660 4.0596090 13.1584860 15.2651850 4.1621920
13.7543930 14.9436420 3.4856340 13.4163010 14.7923670 4.9535190
4.7653460 13.2529350 9.9122270 4.5244820 13.5203910 9.0252790
5.7056100 13.4235080 9.9673130 16.0257620 15.2723730 10.7132910
15.5315900 15.6692600 9.9960040 15.4170910 14.6472940 11.1070190
13.7097070 15.9147150 7.9919650 13.2500040 16.6662960 7.6177670
13.0809530 15.1953620 7.9334450 4.1392790 14.2235390 7.1667780
4.6557810 13.6122750 6.6416040 4.7890170 14.7264170 7.6578790
6.8788290 15.1143880 7.9936760 7.1666100 14.8598180 7.1169770
7.3911510 14.5621240 8.5842330 6.9460650 16.0359980 15.3604960
7.8727960 15.8004250 15.4040920 6.9311080 16.8631980 14.8790990
15.1805710 15.5785550 2.3579210 15.3557900 14.8923290 1.7140130
14.4827280 16.1032600 1.9655880
32.8528630 32.8616480 31.8550980 90.0000000 90.0000000 90.0000000
wrappers/python/tests/systems/alanine-dipeptide-explicit.pdb
View file @ 76f7acf7
REMARK 1 CREATED WITH OPENMM 5.2, 2013-10-01 REMARK 1 CREATED WITH OPENMM 5.2, 2013-10-01
REMARK 1 CRYST1 ADDED MANUALLY BY JDC 2016-06-02
CRYST1 32.853 32.862 31.855 90.00 90.00 90.00 P 1 1
ATOM 1 H1 ACE A 1 15.908 11.969 16.089 1.00 0.00 H ATOM 1 H1 ACE A 1 15.908 11.969 16.089 1.00 0.00 H
ATOM 2 CH3 ACE A 1 15.377 12.899 15.886 1.00 0.00 C ATOM 2 CH3 ACE A 1 15.377 12.899 15.886 1.00 0.00 C
ATOM 3 H2 ACE A 1 14.471 12.940 16.490 1.00 0.00 H ATOM 3 H2 ACE A 1 14.471 12.940 16.490 1.00 0.00 H
......
wrappers/python/tests/systems/alanine-dipeptide-implicit.inpcrd 0 → 100644
View file @ 76f7acf7
ACE
22
2.0000010 1.0000000 -0.0000013 2.0000010 2.0900000 0.0000001
1.4862640 2.4538490 0.8898240 1.4862590 2.4538520 -0.8898200
3.4274200 2.6407950 -0.0000030 4.3905800 1.8774060 -0.0000066
3.5553754 3.9696488 -0.0000031 2.7331200 4.5561601 -0.0000013
4.8532621 4.6139253 -0.0000043 5.4075960 4.3155388 0.8898152
5.6613044 4.2208425 -1.2321480 5.1232615 4.5213630 -2.1312016
6.6304840 4.7189354 -1.2057907 5.8085401 3.1408724 -1.2413850
4.7126759 6.1294185 0.0000014 3.6006445 6.6527027 0.0000062
5.8460533 6.8348833 0.0000025 6.7370014 6.3591620 -0.0000004
5.8460551 8.2838837 0.0000062 4.8185761 8.6477349 0.0000104
6.3597984 8.6477313 0.8898283 6.3597900 8.6477354 -0.8898187
wrappers/python/tests/systems/nacl-water.pdb 0 → 100644
View file @ 76f7acf7
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
wrappers/python/tests/systems/tip5p.pdb 0 → 100644
View file @ 76f7acf7
CRYST1 30.000 30.000 30.000 90.00 90.00 90.00 P 1 1
ATOM 1 O HOH A 1 20.612 20.351 16.218 1.00 0.00 O
ATOM 2 H1 HOH A 1 20.565 20.405 15.264 1.00 0.00 H
ATOM 3 H2 HOH A 1 21.273 19.679 16.387 1.00 0.00 H
ATOM 4 D1 HOH A 1 20.808 20.964 16.492 1.00 0.00 EP
ATOM 5 D2 HOH A 1 19.994 20.162 16.486 1.00 0.00 EP
TER 6 HOH A 1
END
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