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Commit 3cb25ad8 authored by Lee-Ping Wang's avatar Lee-Ping Wang
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Merge branch 'master' of github.com:leeping/openmm

parents 7bfb75c7 24608623
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wrappers/python/simtk/openmm/app/internal/pdbstructure.py
View file @ 3cb25ad8
...@@ -163,7 +163,7 @@ class PdbStructure(object): ...@@ -163,7 +163,7 @@ class PdbStructure(object):
elif (pdb_line.find("TER") == 0 and pdb_line.split()[0] == "TER"): elif (pdb_line.find("TER") == 0 and pdb_line.split()[0] == "TER"):
self._current_model._current_chain._add_ter_record() self._current_model._current_chain._add_ter_record()
elif (pdb_line.find("CRYST1") == 0): elif (pdb_line.find("CRYST1") == 0):
self._unit_cell_dimensions = (float(pdb_line[6:15]), float(pdb_line[15:24]), float(pdb_line[24:33]))*unit.angstroms self._unit_cell_dimensions = Vec3(float(pdb_line[6:15]), float(pdb_line[15:24]), float(pdb_line[24:33]))*unit.angstroms
elif (pdb_line.find("CONECT") == 0): elif (pdb_line.find("CONECT") == 0):
atoms = [int(pdb_line[6:11])] atoms = [int(pdb_line[6:11])]
for pos in (11,16,21,26): for pos in (11,16,21,26):
......
wrappers/python/simtk/openmm/app/modeller.py
View file @ 3cb25ad8
...@@ -176,6 +176,8 @@ class Modeller(object): ...@@ -176,6 +176,8 @@ class Modeller(object):
Parameters: Parameters:
- model (string='tip3p') the water model to convert to. Supported values are 'tip3p', 'spce', 'tip4pew', and 'tip5p'. - model (string='tip3p') the water model to convert to. Supported values are 'tip3p', 'spce', 'tip4pew', and 'tip5p'.
@deprecated Use addExtraParticles() instead. It performs the same function but in a more general way.
""" """
if model in ('tip3p', 'spce'): if model in ('tip3p', 'spce'):
sites = 3 sites = 3
...@@ -517,7 +519,7 @@ class Modeller(object): ...@@ -517,7 +519,7 @@ class Modeller(object):
terminal = hydrogen.attrib['terminal'] terminal = hydrogen.attrib['terminal']
data.hydrogens.append(Modeller._Hydrogen(hydrogen.attrib['name'], hydrogen.attrib['parent'], maxph, atomVariants, terminal)) data.hydrogens.append(Modeller._Hydrogen(hydrogen.attrib['name'], hydrogen.attrib['parent'], maxph, atomVariants, terminal))
def addHydrogens(self, forcefield, pH=7.0, variants=None): def addHydrogens(self, forcefield, pH=7.0, variants=None, platform=None):
"""Add missing hydrogens to the model. """Add missing hydrogens to the model.
Some residues can exist in multiple forms depending on the pH and properties of the local environment. These Some residues can exist in multiple forms depending on the pH and properties of the local environment. These
...@@ -564,6 +566,8 @@ class Modeller(object): ...@@ -564,6 +566,8 @@ class Modeller(object):
- variants (list=None) an optional list of variants to use. If this is specified, its length must equal the number - variants (list=None) an optional list of variants to use. If this is specified, its length must equal the number
of residues in the model. variants[i] is the name of the variant to use for residue i (indexed starting at 0). of residues in the model. variants[i] is the name of the variant to use for residue i (indexed starting at 0).
If an element is None, the standard rules will be followed to select a variant for that residue. If an element is None, the standard rules will be followed to select a variant for that residue.
- platform (Platform=None) the Platform to use when computing the hydrogen atom positions. If this is None,
the default Platform will be used.
Returns: a list of what variant was actually selected for each residue, in the same format as the variants parameter Returns: a list of what variant was actually selected for each residue, in the same format as the variants parameter
""" """
# Check the list of variants. # Check the list of variants.
...@@ -757,13 +761,15 @@ class Modeller(object): ...@@ -757,13 +761,15 @@ class Modeller(object):
if atoms[i].element != elem.hydrogen: if atoms[i].element != elem.hydrogen:
# This is a heavy atom, so make it immobile. # This is a heavy atom, so make it immobile.
system.setParticleMass(i, 0) system.setParticleMass(i, 0)
from simtk.openmm import Platform if platform is None:
plt = Platform.getPlatformByName('Reference') context = Context(system, VerletIntegrator(0.0))
context = Context(system, VerletIntegrator(0.0), plt) else:
context = Context(system, VerletIntegrator(0.0), platform)
context.setPositions(newPositions) context.setPositions(newPositions)
LocalEnergyMinimizer.minimize(context) LocalEnergyMinimizer.minimize(context)
self.topology = newTopology self.topology = newTopology
self.positions = context.getState(getPositions=True).getPositions() self.positions = context.getState(getPositions=True).getPositions()
del context
return actualVariants return actualVariants
def addExtraParticles(self, forcefield): def addExtraParticles(self, forcefield):
......
wrappers/python/simtk/openmm/app/statedatareporter.py
View file @ 3cb25ad8
...@@ -67,7 +67,7 @@ class StateDataReporter(object): ...@@ -67,7 +67,7 @@ class StateDataReporter(object):
self._reportInterval = reportInterval self._reportInterval = reportInterval
self._openedFile = isinstance(file, str) self._openedFile = isinstance(file, str)
if self._openedFile: if self._openedFile:
self._out = open(file, 'w') self._out = open(file, 'w', 0)
else: else:
self._out = file self._out = file
self._step = step self._step = step
...@@ -109,6 +109,7 @@ class StateDataReporter(object): ...@@ -109,6 +109,7 @@ class StateDataReporter(object):
self._initializeConstants(simulation) self._initializeConstants(simulation)
headers = self._constructHeaders() headers = self._constructHeaders()
print >>self._out, '#"%s"' % ('"'+self._separator+'"').join(headers) print >>self._out, '#"%s"' % ('"'+self._separator+'"').join(headers)
self._out.flush()
self._hasInitialized = True self._hasInitialized = True
# Check for errors. # Check for errors.
...@@ -119,6 +120,7 @@ class StateDataReporter(object): ...@@ -119,6 +120,7 @@ class StateDataReporter(object):
# Write the values. # Write the values.
print >>self._out, self._separator.join(str(v) for v in values) print >>self._out, self._separator.join(str(v) for v in values)
self._out.flush()
def _constructReportValues(self, simulation, state): def _constructReportValues(self, simulation, state):
"""Query the simulation for the current state of our observables of interest. """Query the simulation for the current state of our observables of interest.
......
wrappers/python/simtk/openmm/vec3.py
View file @ 3cb25ad8
...@@ -40,6 +40,10 @@ class Vec3(tuple): ...@@ -40,6 +40,10 @@ class Vec3(tuple):
"""Create a new Vec3.""" """Create a new Vec3."""
return tuple.__new__(cls, (x, y, z)) return tuple.__new__(cls, (x, y, z))
def __getnewargs__(self):
"Support for pickle protocol 2: http://docs.python.org/2/library/pickle.html#pickling-and-unpickling-normal-class-instances"
return self[0], self[1], self[2]
def __add__(self, other): def __add__(self, other):
"""Add two Vec3s.""" """Add two Vec3s."""
return Vec3(self[0]+other[0], self[1]+other[1], self[2]+other[2]) return Vec3(self[0]+other[0], self[1]+other[1], self[2]+other[2])
......
wrappers/python/src/swig_doxygen/OpenMM.i
View file @ 3cb25ad8
...@@ -20,6 +20,7 @@ See https://simtk.org/home/pyopenmm for details" ...@@ -20,6 +20,7 @@ See https://simtk.org/home/pyopenmm for details"
%include "std_map.i" %include "std_map.i"
%include "std_pair.i" %include "std_pair.i"
%include "std_set.i"
%include "std_vector.i" %include "std_vector.i"
namespace std { namespace std {
%template(pairii) pair<int,int>; %template(pairii) pair<int,int>;
...@@ -32,6 +33,7 @@ namespace std { ...@@ -32,6 +33,7 @@ namespace std {
%template(mapstringstring) map<string,string>; %template(mapstringstring) map<string,string>;
%template(mapstringdouble) map<string,double>; %template(mapstringdouble) map<string,double>;
%template(mapii) map<int,int>; %template(mapii) map<int,int>;
%template(seti) set<int>;
}; };
%include "windows.i" %include "windows.i"
...@@ -69,7 +71,7 @@ using namespace OpenMM; ...@@ -69,7 +71,7 @@ using namespace OpenMM;
# actual classes, and not the swigregistration methods, which have already # actual classes, and not the swigregistration methods, which have already
# been called, and are now unneeded by the user code, and only pollute the # been called, and are now unneeded by the user code, and only pollute the
# namespace # namespace
__all__ = [k for k in locals().keys() if not k.endswith('_swigregister')] __all__ = [k for k in locals().keys() if not (k.endswith('_swigregister') or k.startswith('_'))]
%} %}
/* /*
......
wrappers/python/src/swig_doxygen/swigInputBuilder.py
View file @ 3cb25ad8
...@@ -218,6 +218,10 @@ class SwigInputBuilder: ...@@ -218,6 +218,10 @@ class SwigInputBuilder:
for name in sorted(integratorSubclassList): for name in sorted(integratorSubclassList):
self.fOut.write(",\n OpenMM::%s" % name) self.fOut.write(",\n OpenMM::%s" % name)
self.fOut.write(");\n\n") self.fOut.write(");\n\n")
self.fOut.write("%factory(OpenMM::Integrator& OpenMM::Context::getIntegrator")
for name in sorted(integratorSubclassList):
self.fOut.write(",\n OpenMM::%s" % name)
self.fOut.write(");\n\n")
self.fOut.write("%factory(OpenMM::VirtualSite& OpenMM::System::getVirtualSite, OpenMM::TwoParticleAverageSite, OpenMM::ThreeParticleAverageSite, OpenMM::OutOfPlaneSite);\n\n") self.fOut.write("%factory(OpenMM::VirtualSite& OpenMM::System::getVirtualSite, OpenMM::TwoParticleAverageSite, OpenMM::ThreeParticleAverageSite, OpenMM::OutOfPlaneSite);\n\n")
self.fOut.write("\n") self.fOut.write("\n")
......
wrappers/python/src/swig_doxygen/swig_lib/python/extend.i
View file @ 3cb25ad8
...@@ -275,6 +275,7 @@ Parameters: ...@@ -275,6 +275,7 @@ Parameters:
} }
%feature(docstring, "This method exists only for backward compatibility. @deprecated Use deserialize() instead.") deserializeSystem; %feature(docstring, "This method exists only for backward compatibility. @deprecated Use deserialize() instead.") deserializeSystem;
%newobject deserializeSystem;
static OpenMM::System* deserializeSystem(const char* inputString) { static OpenMM::System* deserializeSystem(const char* inputString) {
std::stringstream ss; std::stringstream ss;
ss << inputString; ss << inputString;
...@@ -287,6 +288,7 @@ Parameters: ...@@ -287,6 +288,7 @@ Parameters:
return ss.str(); return ss.str();
} }
%newobject _deserializeForce;
static OpenMM::Force* _deserializeForce(const char* inputString) { static OpenMM::Force* _deserializeForce(const char* inputString) {
std::stringstream ss; std::stringstream ss;
ss << inputString; ss << inputString;
...@@ -299,6 +301,7 @@ Parameters: ...@@ -299,6 +301,7 @@ Parameters:
return ss.str(); return ss.str();
} }
%newobject _deserializeIntegrator;
static OpenMM::Integrator* _deserializeIntegrator(const char* inputString) { static OpenMM::Integrator* _deserializeIntegrator(const char* inputString) {
std::stringstream ss; std::stringstream ss;
ss << inputString; ss << inputString;
......
wrappers/python/src/swig_doxygen/swig_lib/python/typemaps.i
View file @ 3cb25ad8
...@@ -2,7 +2,7 @@ ...@@ -2,7 +2,7 @@
/* Convert python list of tuples to C++ std::vector of Vec3 objects */ /* Convert python list of tuples to C++ std::vector of Vec3 objects */
%typemap(in) std::vector<Vec3>& (std::vector<OpenMM::Vec3> vVec) { %typemap(in) std::vector<Vec3>& (std::vector<OpenMM::Vec3> vVec) {
// typemap -- %typemap(in) std::vector<Vec3>& (std::vector<OpenMM::Vec3> vVec) // typemap -- %typemap(in) std::vector<Vec3>& (std::vector<OpenMM::Vec3> vVec)
int i, pLength; int i, pLength, itemLength;
double x, y, z; double x, y, z;
PyObject *o; PyObject *o;
PyObject *o1; PyObject *o1;
...@@ -10,6 +10,11 @@ ...@@ -10,6 +10,11 @@
pLength=(int)PySequence_Length($input); pLength=(int)PySequence_Length($input);
for (i=0; i<pLength; i++) { for (i=0; i<pLength; i++) {
o=PySequence_GetItem($input, i); o=PySequence_GetItem($input, i);
itemLength = (int) PySequence_Length(o);
if (itemLength != 3) {
PyErr_SetString(PyExc_TypeError, "Item must have length 3");
return NULL;
}
o1=PySequence_GetItem(o, 0); o1=PySequence_GetItem(o, 0);
x=PyFloat_AsDouble(o1); x=PyFloat_AsDouble(o1);
......
wrappers/python/tests/TestAmberPrmtopFile.py 0 → 100644
View file @ 3cb25ad8
import unittest
from validateConstraints import *
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
class TestAmberPrmtopFile(unittest.TestCase):
"""Test the AmberPrmtopFile.createSystem() method."""
def setUp(self):
"""Set up the tests by loading the input files."""
# alanine dipeptide with explicit water
self.prmtop1 = AmberPrmtopFile('systems/alanine-dipeptide-explicit.prmtop')
# alanine dipeptide with implicit water
self.prmtop2 = AmberPrmtopFile('systems/alanine-dipeptide-implicit.prmtop')
def test_NonbondedMethod(self):
"""Test all five options for the nonbondedMethod parameter."""
methodMap = {NoCutoff:NonbondedForce.NoCutoff,
CutoffNonPeriodic:NonbondedForce.CutoffNonPeriodic,
CutoffPeriodic:NonbondedForce.CutoffPeriodic,
Ewald:NonbondedForce.Ewald, PME: NonbondedForce.PME}
for method in methodMap:
system = self.prmtop1.createSystem(nonbondedMethod=method)
forces = system.getForces()
self.assertTrue(any(isinstance(f, NonbondedForce) and
f.getNonbondedMethod()==methodMap[method]
for f in forces))
def test_Cutoff(self):
"""Test to make sure the nonbondedCutoff parameter is passed correctly."""
for method in [CutoffNonPeriodic, CutoffPeriodic, Ewald, PME]:
system = self.prmtop1.createSystem(nonbondedMethod=method,
nonbondedCutoff=2*nanometer,
constraints=HBonds)
cutoff_distance = 0.0*nanometer
cutoff_check = 2.0*nanometer
for force in system.getForces():
if isinstance(force, NonbondedForce):
cutoff_distance = force.getCutoffDistance()
self.assertEqual(cutoff_distance, cutoff_check)
def test_EwaldErrorTolerance(self):
"""Test to make sure the ewaldErrorTolerance parameter is passed correctly."""
for method in [Ewald, PME]:
system = self.prmtop1.createSystem(nonbondedMethod=method,
ewaldErrorTolerance=1e-6,
constraints=HBonds)
tolerance = 0
tolerance_check = 1e-6
for force in system.getForces():
if isinstance(force, NonbondedForce):
tolerance = force.getEwaldErrorTolerance()
self.assertEqual(tolerance, tolerance_check)
def test_RemoveCMMotion(self):
"""Test both options (True and False) for the removeCMMotion parameter."""
for b in [True, False]:
system = self.prmtop1.createSystem(removeCMMotion=b)
forces = system.getForces()
self.assertEqual(any(isinstance(f, CMMotionRemover) for f in forces), b)
def test_RigidWaterAndConstraints(self):
"""Test all eight options for the constraints and rigidWater parameters."""
topology = self.prmtop1.topology
for constraints_value in [None, HBonds, AllBonds, HAngles]:
for rigidWater_value in [True, False]:
system = self.prmtop1.createSystem(constraints=constraints_value,
rigidWater=rigidWater_value)
validateConstraints(self, topology, system,
constraints_value, rigidWater_value)
def test_ImplicitSolvent(self):
"""Test the four types of implicit solvents using the implicitSolvent
parameter.
"""
for implicitSolvent_value in [HCT, OBC1, OBC2, GBn]:
system = self.prmtop2.createSystem(implicitSolvent=implicitSolvent_value)
forces = system.getForces()
if implicitSolvent_value in set([HCT, OBC1, GBn]):
force_type = CustomGBForce
else:
force_type = GBSAOBCForce
self.assertTrue(any(isinstance(f, force_type) for f in forces))
def test_ImplicitSolventParameters(self):
"""Test that solventDielectric and soluteDielectric are passed correctly
for the different types of implicit solvent.
"""
for implicitSolvent_value in [HCT, OBC1, OBC2, GBn]:
system = self.prmtop2.createSystem(implicitSolvent=implicitSolvent_value,
solventDielectric=50.0,
soluteDielectric = 0.9)
found_matching_solvent_dielectric=False
found_matching_solute_dielectric=False
if implicitSolvent_value in set([HCT, OBC1, GBn]):
for force in system.getForces():
if isinstance(force, CustomGBForce):
for j in range(force.getNumGlobalParameters()):
if (force.getGlobalParameterName(j) == 'solventDielectric' and
force.getGlobalParameterDefaultValue(j) == 50.0):
found_matching_solvent_dielectric = True
if (force.getGlobalParameterName(j) == 'soluteDielectric' and
force.getGlobalParameterDefaultValue(j) == 0.9):
found_matching_solute_dielectric = True
if isinstance(force, NonbondedForce):
self.assertEqual(force.getReactionFieldDielectric(), 1.0)
self.assertTrue(found_matching_solvent_dielectric and
found_matching_solute_dielectric)
else:
for force in system.getForces():
if isinstance(force, GBSAOBCForce):
if force.getSolventDielectric() == 50.0:
found_matching_solvent_dielectric = True
if force.getSoluteDielectric() == 0.9:
found_matching_solute_dielectric = True
if isinstance(force, NonbondedForce):
self.assertEqual(force.getReactionFieldDielectric(), 1.0)
self.assertTrue(found_matching_solvent_dielectric and
found_matching_solute_dielectric)
if __name__ == '__main__':
unittest.main()
wrappers/python/tests/TestForceField.py 0 → 100644
View file @ 3cb25ad8
import unittest
from validateConstraints import *
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
class TestForceField(unittest.TestCase):
"""Test the ForceField.createSystem() method."""
def setUp(self):
"""Set up the tests by loading the input pdb files and force field
xml files.
"""
# alanine dipeptide with explicit water
self.pdb1 = PDBFile('systems/alanine-dipeptide-explicit.pdb')
self.forcefield1 = ForceField('amber99sb.xml', 'tip3p.xml')
self.topology1 = self.pdb1.topology
self.topology1.setUnitCellDimensions(Vec3(2, 2, 2))
self.pdb2 = PDBFile('systems/alanine-dipeptide-implicit.pdb')
self.forcefield2 = ForceField('amber99sb.xml', 'amber99_obc.xml')
def test_NonbondedMethod(self):
"""Test all five options for the nonbondedMethod parameter."""
methodMap = {NoCutoff:NonbondedForce.NoCutoff,
CutoffNonPeriodic:NonbondedForce.CutoffNonPeriodic,
CutoffPeriodic:NonbondedForce.CutoffPeriodic,
Ewald:NonbondedForce.Ewald, PME: NonbondedForce.PME}
for method in methodMap:
system = self.forcefield1.createSystem(self.pdb1.topology,
nonbondedMethod=method)
forces = system.getForces()
self.assertTrue(any(isinstance(f, NonbondedForce) and
f.getNonbondedMethod()==methodMap[method]
for f in forces))
def test_Cutoff(self):
"""Test to make sure the nonbondedCutoff parameter is passed correctly."""
for method in [CutoffNonPeriodic, CutoffPeriodic, Ewald, PME]:
system = self.forcefield1.createSystem(self.pdb1.topology,
nonbondedMethod=method,
nonbondedCutoff=2*nanometer,
constraints=HBonds)
cutoff_distance = 0.0*nanometer
cutoff_check = 2.0*nanometer
for force in system.getForces():
if isinstance(force, NonbondedForce):
cutoff_distance = force.getCutoffDistance()
self.assertEqual(cutoff_distance, cutoff_check)
def test_RemoveCMMotion(self):
"""Test both options (True and False) for the removeCMMotion parameter."""
for b in [True, False]:
system = self.forcefield1.createSystem(self.pdb1.topology,removeCMMotion=b)
forces = system.getForces()
self.assertEqual(any(isinstance(f, CMMotionRemover) for f in forces), b)
def test_RigidWaterAndConstraints(self):
"""Test all eight options for the constraints and rigidWater parameters."""
topology = self.pdb1.topology
for constraints_value in [None, HBonds, AllBonds, HAngles]:
for rigidWater_value in [True, False]:
system = self.forcefield1.createSystem(topology,
constraints=constraints_value,
rigidWater=rigidWater_value)
validateConstraints(self, topology, system,
constraints_value, rigidWater_value)
def test_ImplicitSolvent(self):
"""Test the four types of implicit solvents using the implicitSolvent
parameter.
"""
topology = self.pdb2.topology
system = self.forcefield2.createSystem(topology)
forces = system.getForces()
self.assertTrue(any(isinstance(f, GBSAOBCForce) for f in forces))
def test_ImplicitSolventParameters(self):
"""Test that solventDielectric and soluteDielectric are passed correctly
for the different types of implicit solvent.
"""
topology = self.pdb2.topology
system = self.forcefield2.createSystem(topology, solventDielectric=50.0,
soluteDielectric=0.9)
found_matching_solvent_dielectric=False
found_matching_solute_dielectric=False
for force in system.getForces():
if isinstance(force, GBSAOBCForce):
if force.getSolventDielectric() == 50.0:
found_matching_solvent_dielectric = True
if force.getSoluteDielectric() == 0.9:
found_matching_solute_dielectric = True
if isinstance(force, NonbondedForce):
self.assertEqual(force.getReactionFieldDielectric(), 1.0)
self.assertTrue(found_matching_solvent_dielectric and
found_matching_solute_dielectric)
if __name__ == '__main__':
unittest.main()
wrappers/python/tests/TestGromacsTopFile.py 0 → 100644
View file @ 3cb25ad8
import unittest
from validateConstraints import *
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
class TestGromacsTopFile(unittest.TestCase):
"""Test the GromacsTopFile.createSystem() method."""
def setUp(self):
"""Set up the tests by loading the input files."""
# alanine dipeptide with explicit water
self.top1 = GromacsTopFile('systems/explicit.top', unitCellDimensions=Vec3(6.223, 6.223, 6.223)*nanometers)
# alanine dipeptide with implicit water
self.top2 = GromacsTopFile('systems/implicit.top')
def test_NonbondedMethod(self):
"""Test all five options for the nonbondedMethod parameter."""
methodMap = {NoCutoff:NonbondedForce.NoCutoff,
CutoffNonPeriodic:NonbondedForce.CutoffNonPeriodic,
CutoffPeriodic:NonbondedForce.CutoffPeriodic,
Ewald:NonbondedForce.Ewald, PME: NonbondedForce.PME}
for method in methodMap:
system = self.top1.createSystem(nonbondedMethod=method)
forces = system.getForces()
self.assertTrue(any(isinstance(f, NonbondedForce) and
f.getNonbondedMethod()==methodMap[method]
for f in forces))
def test_Cutoff(self):
"""Test to make sure the nonbondedCutoff parameter is passed correctly."""
for method in [CutoffNonPeriodic, CutoffPeriodic, Ewald, PME]:
system = self.top1.createSystem(nonbondedMethod=method,
nonbondedCutoff=2*nanometer,
constraints=HBonds)
cutoff_distance = 0.0*nanometer
cutoff_check = 2.0*nanometer
for force in system.getForces():
if isinstance(force, NonbondedForce):
cutoff_distance = force.getCutoffDistance()
self.assertEqual(cutoff_distance, cutoff_check)
def test_EwaldErrorTolerance(self):
"""Test to make sure the ewaldErrorTolerance parameter is passed correctly."""
for method in [Ewald, PME]:
system = self.top1.createSystem(nonbondedMethod=method,
ewaldErrorTolerance=1e-6,
constraints=HBonds)
tolerance = 0
tolerance_check = 1e-6
for force in system.getForces():
if isinstance(force, NonbondedForce):
tolerance = force.getEwaldErrorTolerance()
self.assertEqual(tolerance, tolerance_check)
def test_RemoveCMMotion(self):
"""Test both options (True and False) for the removeCMMotion parameter."""
for b in [True, False]:
system = self.top1.createSystem(removeCMMotion=b)
self.assertEqual(any(isinstance(f, CMMotionRemover) for f in system.getForces()), b)
def test_RigidWaterAndConstraints(self):
"""Test all eight options for the constraints and rigidWater parameters."""
topology = self.top1.topology
for constraints_value in [None, HBonds, AllBonds, HAngles]:
for rigidWater_value in [True, False]:
system = self.top1.createSystem(constraints=constraints_value,
rigidWater=rigidWater_value)
validateConstraints(self, topology, system,
constraints_value, rigidWater_value)
def test_ImplicitSolvent(self):
"""Test implicit solvent using the implicitSolvent parameter.
"""
system = self.top2.createSystem(implicitSolvent=OBC2)
self.assertTrue(any(isinstance(f, GBSAOBCForce) for f in system.getForces()))
def test_ImplicitSolventParameters(self):
"""Test that solventDielectric and soluteDielectric are passed correctly.
"""
system = self.top2.createSystem(implicitSolvent=OBC2,
solventDielectric=50.0,
soluteDielectric = 0.9)
found_matching_solvent_dielectric=False
found_matching_solute_dielectric=False
for force in system.getForces():
if isinstance(force, GBSAOBCForce):
if force.getSolventDielectric() == 50.0:
found_matching_solvent_dielectric = True
if force.getSoluteDielectric() == 0.9:
found_matching_solute_dielectric = True
if isinstance(force, NonbondedForce):
self.assertEqual(force.getReactionFieldDielectric(), 1.0)
self.assertTrue(found_matching_solvent_dielectric and
found_matching_solute_dielectric)
if __name__ == '__main__':
unittest.main()
wrappers/python/tests/TestModeller.py 0 → 100755
View file @ 3cb25ad8
import unittest
from validateModeller import *
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
class TestModeller(unittest.TestCase):
""" Test the Modeller class. """
def setUp(self):
# load the alanine dipeptide pdb file
self.pdb = PDBFile('systems/alanine-dipeptide-explicit.pdb')
self.topology_start = self.pdb.topology
self.positions = self.pdb.positions
self.forcefield = ForceField('amber10.xml', 'tip3p.xml')
# load the T4-lysozyme-L99A receptor pdb file
self.pdb2 = PDBFile('systems/lysozyme-implicit.pdb')
self.topology_start2 = self.pdb2.topology
self.positions2 = self.pdb2.positions
# load the metallothionein pdb file
self.pdb3 = PDBFile('systems/1T2Y.pdb')
self.topology_start3 = self.pdb3.topology
self.positions3 = self.pdb3.positions
def test_deleteWater(self):
""" Test the deleteWater() method. """
# build the chain dictionary
chain_dict = {0:0}
# 749 water chains are deleted
chain_delta = -749
# Build the residue and atom dictionaries for validate_preserved.
# Also, count the number of deleted residues and atoms.
residues_preserved = 0
residue_delta = 0
residue_dict = {}
atoms_preserved = 0
atom_delta = 0
atom_dict = {}
for residue in self.topology_start.residues():
if residue.name!='HOH' and residue.name!='WAT':
residue_dict[residue.index] = residues_preserved
residues_preserved += 1
for atom in residue.atoms():
atom_dict[atom.index] = atoms_preserved
atoms_preserved += 1
else:
residue_delta -= 1
for atom in residue.atoms():
atom_delta -= 1
modeller = Modeller(self.topology_start, self.positions)
modeller.deleteWater()
topology_after = modeller.getTopology()
validate_preserved(self, self.topology_start, topology_after,
chain_dict, residue_dict, atom_dict)
validate_deltas(self, self.topology_start, topology_after,
chain_delta, residue_delta, atom_delta)
def test_delete(self):
""" Test the delete() method. """
modeller = Modeller(self.topology_start, self.positions)
topology_before = modeller.getTopology()
# Create the list of items to be deleted.
# Start with the first 50 water chains
chains = [chain for chain in topology_before.chains()]
toDelete = chains[1:51]
# Next add water residues 103->152 to the list of items to be deleted
residues = [residue for residue in topology_before.residues()]
toDelete.extend(residues[103:153])
# Finally add water atoms 622->771 to the list of items to be deleted
atoms = [atom for atom in topology_before.atoms()]
toDelete.extend(atoms[622:772])
modeller.delete(toDelete)
topology_after = modeller.getTopology()
# build the chain dictionary
chain_dict = {0:0}
for i in range(1,51):
chain_dict[i+50] = i
for i in range(51,101):
chain_dict[i+100] = i
for i in range(101, 600):
chain_dict[i+150] = i
# build the residue dictionary
residue_dict = {}
for i in range(3):
residue_dict[i] = i
for i in range(3,53):
residue_dict[i+50] = i
for i in range(53, 103):
residue_dict[i+100] = i
for i in range(103, 602):
residue_dict[i+150] = i
# build the atom dictionary
atom_dict = {}
for i in range(22):
atom_dict[i] = i
for i in range(22,172):
atom_dict[i+150] = i
for i in range(172,322):
atom_dict[i+300] = i
for i in range(322,1819):
atom_dict[i+450] = i
validate_preserved(self, topology_before, topology_after, chain_dict, residue_dict, atom_dict)
chain_delta = -150
residue_delta = -150
atom_delta = -450
validate_deltas(self, topology_before, topology_after, chain_delta, residue_delta, atom_delta)
def test_add(self):
""" Test the add() method. """
# load the methanol-box pdb file
pdb2 = PDBFile('systems/methanol-box.pdb')
topology_toAdd = pdb2.topology
positions_toAdd = pdb2.positions
modeller = Modeller(self.topology_start, self.positions)
modeller.deleteWater()
topology_before = modeller.getTopology()
modeller.add(topology_toAdd, positions_toAdd)
topology_after = modeller.getTopology()
# build the first chain dictionary for the first call of validate_preserved()
chain_counter = 0
chain_dict = {}
for chain in topology_before.chains():
chain_dict[chain.index] = chain_counter
chain_counter += 1
# build the residue and atom dictionaries for the first call of validate_preserved()
residue_counter = 0
residue_dict = {}
atom_counter = 0
atom_dict = {}
for residue in topology_before.residues():
residue_dict[residue.index] = residue_counter
residue_counter += 1
for atom in residue.atoms():
atom_dict[atom.index] = atom_counter
atom_counter += 1
# 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)
# 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.
# build the chain dictionary
chain_delta = 0
chain_dict = {}
for chain in topology_toAdd.chains():
chain_dict[chain.index] = chain_counter
chain_counter += 1
chain_delta += 1
# build the residue and atom dictionaries for the second call of validate_preserved
residue_delta = 0
residue_dict = {}
atom_delta = 0
atom_dict = {}
for residue in topology_toAdd.residues():
residue_dict[residue.index] = residue_counter
residue_counter += 1
residue_delta += 1
for atom in residue.atoms():
atom_dict[atom.index] = atom_counter
atom_counter += 1
atom_delta += 1
# validate that the items in the added topology are preserved
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_deltas(self, topology_before, topology_after, chain_delta, residue_delta, atom_delta)
def test_convertWater(self):
""" Test the convertWater() method. """
for model in ['tip3p', 'spce', 'tip4pew', 'tip5p']:
if model == 'tip5p':
firstmodel = 'tip4pew'
else:
firstmodel = 'tip5p'
modeller = Modeller(self.topology_start, self.positions)
modeller.convertWater(model=firstmodel)
modeller.convertWater(model=model)
topology_after = modeller.getTopology()
for residue in topology_after.residues():
if residue.name == "HOH":
oatom = [atom for atom in residue.atoms() if atom.element == element.oxygen]
hatoms = [atom for atom in residue.atoms() if atom.element == element.hydrogen]
matoms = [atom for atom in residue.atoms() if atom.name == 'M']
m1atoms = [atom for atom in residue.atoms() if atom.name == 'M1']
m2atoms = [atom for atom in residue.atoms() if atom.name == 'M2']
self.assertTrue(len(oatom)==1 and len(hatoms)==2)
if model=='tip3p' or model=='spce':
self.assertTrue(len(matoms)==0 and len(m1atoms)==0 and len(m2atoms)==0)
elif model=='tip4pew':
self.assertTrue(len(matoms)==1 and len(m1atoms)==0 and len(m2atoms)==0)
elif model=='tip5p':
self.assertTrue(len(matoms)==0 and len(m1atoms)==1 and len(m2atoms)==1)
# build the chain dictionary for validate_preserved
chain_counter = 0
chain_dict = {}
chain_delta = 0
for chain in self.topology_start.chains():
chain_dict[chain.index] = chain_counter
chain_counter += 1
# build the residue and atom dictionaries for validate_preserved
residue_counter = 0
residue_dict = {}
residue_delta = 0
atom_counter = 0
atom_dict = {}
atom_delta = 0
for residue in self.topology_start.residues():
residue_dict[residue.index] = residue_counter
residue_counter += 1
for atom in residue.atoms():
atom_dict[atom.index] = atom_counter
atom_counter += 1
if residue.name == 'HOH' and model == 'tip4pew':
atom_counter += 1
atom_delta += 1
if residue.name == 'HOH' and model == 'tip5p':
atom_counter += 2
atom_delta += 2
validate_preserved(self, self.topology_start, topology_after,
chain_dict, residue_dict, atom_dict)
validate_deltas(self, self.topology_start, topology_after,
chain_delta, residue_delta, atom_delta)
def test_addSolventWaterModels(self):
""" Test all addSolvent() method with all possible water models. """
topology_start = self.pdb.topology
topology_start.setUnitCellDimensions(Vec3(3.5, 3.5, 3.5)*nanometers)
for model in ['tip3p', 'spce', 'tip4pew', 'tip5p']:
forcefield = ForceField('amber10.xml', model + '.xml')
modeller = Modeller(topology_start, self.positions)
# delete water to get the "before" topology
modeller.deleteWater()
topology_before = modeller.getTopology()
# add the solvent to get the "after" topology
modeller.addSolvent(forcefield, model=model)
topology_after = modeller.getTopology()
# First, check that everything that was there before has been preserved.
# build the chain dictionary for validate_preserved
chain_counter = 0
chain_dict = {0:0}
for chain in topology_before.chains():
chain_dict[chain.index] = chain_counter
chain_counter += 1
# build the residue and atom dictionaries for validate_preserved
residue_counter = 0
residue_dict = {}
atom_counter = 0
atom_dict = {}
for residue in topology_before.residues():
residue_dict[residue.index] = residue_counter
residue_counter += 1
for atom in residue.atoms():
atom_dict[atom.index] = atom_counter
atom_counter += 1
# 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)
# Make sure water that was added was the correct model
for residue in topology_after.residues():
if residue.name == 'HOH':
oatom = [atom for atom in residue.atoms() if atom.element == element.oxygen]
hatoms = [atom for atom in residue.atoms() if atom.element == element.hydrogen]
matoms = [atom for atom in residue.atoms() if atom.name == 'M']
m1atoms = [atom for atom in residue.atoms() if atom.name == 'M1']
m2atoms = [atom for atom in residue.atoms() if atom.name == 'M2']
self.assertTrue(len(oatom)==1 and len(hatoms)==2)
if model=='tip3p' or model=='spce':
self.assertTrue(len(matoms)==0 and len(m1atoms)==0 and len(m2atoms)==0)
elif model=='tip4pew':
self.assertTrue(len(matoms)==1 and len(m1atoms)==0 and len(m2atoms)==0)
elif model=='tip5p':
self.assertTrue(len(matoms)==0 and len(m1atoms)==1 and len(m2atoms)==1)
def test_addSolventPeriodicBox(self):
""" Test the addSolvent() method; test that the three ways of passing in the periodic box all work. """
# First way of passing in periodic box dimensions: set it in the original topology.
topology_start = self.pdb.topology
topology_start.setUnitCellDimensions(Vec3(3.5, 4.5, 5.5)*nanometers)
modeller = Modeller(topology_start, self.positions)
modeller.deleteWater()
modeller.addSolvent(self.forcefield)
topology_after = modeller.getTopology()
dim3 = topology_after.getUnitCellDimensions()
self.assertAlmostEqual(dim3[0]/nanometers, 3.5)
self.assertAlmostEqual(dim3[1]/nanometers, 4.5)
self.assertAlmostEqual(dim3[2]/nanometers, 5.5)
# Second way of passing in the periodic box dimensions: as a parameter to addSolvent()
topology_start = self.pdb.topology
modeller = Modeller(topology_start, self.positions)
modeller.deleteWater()
modeller.addSolvent(self.forcefield, boxSize = Vec3(3.6, 4.6, 5.6)*nanometers)
topology_after = modeller.getTopology()
dim3 = topology_after.getUnitCellDimensions()
self.assertAlmostEqual(dim3[0]/nanometers, 3.6)
self.assertAlmostEqual(dim3[1]/nanometers, 4.6)
self.assertAlmostEqual(dim3[2]/nanometers, 5.6)
# Third way of passing in the periodic box dimensions: pass a 'padding' value to addSolvent()
topology_start = self.pdb.topology
modeller = Modeller(topology_start, self.positions)
modeller.deleteWater()
modeller.addSolvent(self.forcefield, padding = 1.0*nanometers)
topology_after = modeller.getTopology()
dim3 = topology_after.getUnitCellDimensions()
self.assertAlmostEqual(dim3[0]/nanometers, 2.8802)
self.assertAlmostEqual(dim3[1]/nanometers, 2.8802)
self.assertAlmostEqual(dim3[2]/nanometers, 2.8802)
def test_addSolventNeutralSolvent(self):
""" Test the addSolvent() method; test adding ions to neutral solvent. """
topology_start = self.pdb.topology
topology_start.setUnitCellDimensions(Vec3(3.5, 3.5, 3.5)*nanometers)
modeller = Modeller(topology_start, self.positions)
modeller.deleteWater()
modeller.addSolvent(self.forcefield, ionicStrength = 2.0*molar)
topology_after = modeller.getTopology()
water_count=0
sodium_count=0
chlorine_count=0
for residue in topology_after.residues():
if residue.name=='HOH':
water_count += 1
elif residue.name=='NA':
sodium_count += 1
elif residue.name=='CL':
chlorine_count += 1
total_added = water_count+sodium_count+chlorine_count
self.assertEqual(total_added, 1364)
expected_ion_fraction = 2.0*molar/(55.4*molar)
expected_ions = math.floor(total_added*expected_ion_fraction/2+0.5)
self.assertEqual(sodium_count, expected_ions)
self.assertEqual(chlorine_count, expected_ions)
def test_addSolventNegativeSolvent(self):
""" Test the addSolvent() method; test adding ions to a negatively charged solvent. """
topology_start = self.pdb.topology
topology_start.setUnitCellDimensions(Vec3(3.5, 3.5, 3.5)*nanometers)
# set up modeller with no solvent
modeller = Modeller(topology_start, self.positions)
modeller.deleteWater()
# add 5 Cl- ions to the original topology
topology_toAdd = Topology()
newChain = topology_toAdd.addChain()
for i in range(5):
topology_toAdd.addResidue('CL', newChain)
residues = [residue for residue in topology_toAdd.residues()]
for i in range(5):
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),
Vec3(2.0,2.0,2.0), Vec3(2.0,1.5,1.0)]*nanometers
modeller.add(topology_toAdd, positions_toAdd)
modeller.addSolvent(self.forcefield, ionicStrength=1.0*molar)
topology_after = modeller.getTopology()
water_count = 0
sodium_count = 0
chlorine_count = 0
for residue in topology_after.residues():
if residue.name=='HOH':
water_count += 1
elif residue.name=='NA':
sodium_count += 1
elif residue.name=='CL':
chlorine_count += 1
total_water_ions = water_count+sodium_count+chlorine_count
expected_ion_fraction = 1.0*molar/(55.4*molar)
expected_ions = math.floor((total_water_ions-10)*expected_ion_fraction/2+0.5)+5
self.assertEqual(sodium_count, expected_ions)
self.assertEqual(chlorine_count, expected_ions)
def test_addSolventPositiveSolvent(self):
""" Test the addSolvent() method; test adding ions to a positively charged solvent. """
topology_start = self.pdb.topology
topology_start.setUnitCellDimensions(Vec3(3.5, 3.5, 3.5)*nanometers)
# set up modeller with no solvent
modeller = Modeller(topology_start, self.positions)
modeller.deleteWater()
# add 5 Na+ ions to the original topology
topology_toAdd = Topology()
newChain = topology_toAdd.addChain()
for i in range(5):
topology_toAdd.addResidue('NA', newChain)
residues = [residue for residue in topology_toAdd.residues()]
for i in range(5):
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),
Vec3(2.0,2.0,2.0), Vec3(2.0,1.5,1.0)]*nanometers
# positions_toAdd doesn't need to change
modeller.add(topology_toAdd, positions_toAdd)
modeller.addSolvent(self.forcefield, ionicStrength=1.0*molar)
topology_after = modeller.getTopology()
water_count = 0
sodium_count = 0
chlorine_count = 0
for residue in topology_after.residues():
if residue.name=='HOH':
water_count += 1
elif residue.name=='NA':
sodium_count += 1
elif residue.name=='CL':
chlorine_count += 1
total_water_ions = water_count+sodium_count+chlorine_count
expected_ion_fraction = 1.0*molar/(55.4*molar)
expected_ions = math.floor((total_water_ions-10)*expected_ion_fraction/2+0.5)+5
self.assertEqual(sodium_count, expected_ions)
self.assertEqual(chlorine_count, expected_ions)
def test_addSolventIons(self):
""" Test the addSolvent() method with all possible choices for positive and negative ions. """
topology_start = self.pdb.topology
topology_start.setUnitCellDimensions(Vec3(3.5, 3.5, 3.5)*nanometers)
# set up modeller with no solvent
modeller = Modeller(topology_start, self.positions)
modeller.deleteWater()
topology_nowater = modeller.getTopology()
positions_nowater = modeller.getPositions()
expected_ion_fraction = 1.0*molar/(55.4*molar)
for positiveIon in ['Cs+', 'K+', 'Li+', 'Na+', 'Rb+']:
ionName = positiveIon[:-1].upper()
modeller = Modeller(topology_nowater, positions_nowater)
modeller.addSolvent(self.forcefield, positiveIon=positiveIon, ionicStrength=1.0*molar)
topology_after = modeller.getTopology()
water_count = 0
positive_ion_count = 0
chlorine_count = 0
for residue in topology_after.residues():
if residue.name=='HOH':
water_count += 1
elif residue.name==ionName:
positive_ion_count += 1
elif residue.name=='CL':
chlorine_count += 1
total_added = water_count+positive_ion_count+chlorine_count
self.assertEqual(total_added, 1364)
expected_ions = math.floor(total_added*expected_ion_fraction/2+0.5)
self.assertEqual(positive_ion_count, expected_ions)
self.assertEqual(chlorine_count, expected_ions)
for negativeIon in ['Cl-', 'Br-', 'F-', 'I-']:
ionName = negativeIon[:-1].upper()
modeller = Modeller(topology_nowater, positions_nowater)
modeller.addSolvent(self.forcefield, negativeIon=negativeIon, ionicStrength=1.0*molar)
topology_after = modeller.getTopology()
water_count = 0
sodium_count = 0
negative_ion_count = 0
for residue in topology_after.residues():
if residue.name=='HOH':
water_count += 1
elif residue.name=='NA':
sodium_count += 1
elif residue.name==ionName:
negative_ion_count += 1
total_added = water_count+sodium_count+negative_ion_count
self.assertEqual(total_added, 1364)
expected_ions = math.floor(total_added*expected_ion_fraction/2+0.5)
self.assertEqual(positive_ion_count, expected_ions)
self.assertEqual(chlorine_count, expected_ions)
def test_addHydrogensPdb2(self):
""" Test the addHydrogens() method on the T4-lysozyme-L99A pdb file. """
# build the Modeller
topology_start = self.topology_start2
positions = self.positions2
modeller = Modeller(topology_start, positions)
# remove hydrogens from the topology
toDelete = [atom for atom in topology_start.atoms() if atom.element==Element.getBySymbol('H')]
modeller.delete(toDelete)
# Create a variants list to force the one histidine to be of the right variation.
residues = [residue for residue in topology_start.residues()]
variants = [None]*len(residues)
# 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
# that it will match the topology in topology_start.
variants[30] = 'HIE'
# add the hydrogens back
modeller.addHydrogens(self.forcefield, variants=variants)
topology_after = modeller.getTopology()
validate_equivalence(self, topology_start, topology_after)
def test_addHydrogensPdb3(self):
""" Test the addHydrogens() method on the metallothionein pdb file. """
# build the Modeller
topology_start = self.topology_start3
positions = self.positions3
modeller = Modeller(topology_start, positions)
# remove hydrogens from the topology
toDelete = [atom for atom in topology_start.atoms() if atom.element==Element.getBySymbol('H')]
modeller.delete(toDelete)
# add the hydrogens back
modeller.addHydrogens(self.forcefield)
topology_after = modeller.getTopology()
validate_equivalence(self, topology_start, topology_after)
def test_addHydrogensASH(self):
""" Test of addHydrogens() in which we force ASH to be a variant using the variants parameter. """
# use the T4-lysozyme-L99A pdb file
topology_start = self.topology_start2
positions = self.positions2
# build the Modeller
modeller = Modeller(topology_start, positions)
# remove hydrogens from the topology
toDelete = [atom for atom in topology_start.atoms() if atom.element==Element.getBySymbol('H')]
modeller.delete(toDelete)
# Create a variants list to force the one histidine to be of the right variation.
residues = [residue for residue in topology_start.residues()]
variants = [None]*len(residues)
# 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
# that it will match the topology in topology_start.
variants[30] = 'HIE'
ASP_residue_list = [9,19,46,60,69,71,88,91,126,158]
for residue_index in ASP_residue_list:
variants[residue_index] = 'ASH'
# add the hydrogens back, using the variants list we just built
modeller.addHydrogens(self.forcefield, variants=variants)
topology_ASH = modeller.getTopology()
# There should be extra hydrogens on the ASP residues. Assert that they exist,
# then we delete them and validate that the topology matches what we started with.
index_list_ASH = [176, 357, 761, 976, 1121, 1150, 1430, 1473, 2028, 2556]
atoms = [atom for atom in topology_ASH.atoms()]
toDelete2 = []
for index in index_list_ASH:
self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index])
modeller.delete(toDelete2)
topology_ASP = modeller.getTopology()
validate_equivalence(self, topology_ASP, topology_start)
def test_addHydrogensCYX(self):
""" Test of addHydrogens() in which we force CYX to be a variant using the variants parameter. """
# use the metallothionein pdb file
topology_start = self.topology_start3
positions = self.positions3
# build the Modeller
modeller = Modeller(topology_start, positions)
# remove hydrogens from the topology
toDelete = [atom for atom in topology_start.atoms() if atom.element==Element.getBySymbol('H')]
modeller.delete(toDelete)
# Create a variants list to force the cysteins to be of the CYX variety.
residues = [residue for residue in topology_start.residues()]
variants = [None]*len(residues)
CYS_residues = [2,4,10,12,16,18,21]
for index in CYS_residues:
variants[index] = 'CYX'
# add the hydrogens
modeller.addHydrogens(self.forcefield, variants=variants)
topology_CYX = modeller.getTopology()
# create a second modeller that we will attempt to match with topology_CYX
modeller2 = Modeller(topology_start, positions)
topology2 = modeller2.getTopology()
# There should be extra hydrogens on the CYS residues. Assert that they exist
# on modeller2, then delete them and validate that the topologies match.
# These are the indices of the hydrogens to delete from CYS to make CYX.
index_list_CYS = [31, 49, 110, 135, 171, 193, 229]
atoms = [atom for atom in topology2.atoms()]
toDelete2 = []
for index in index_list_CYS:
self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index])
modeller2.delete(toDelete2)
topology_after = modeller2.getTopology()
validate_equivalence(self, topology_CYX, topology_after)
def test_addHydrogensGLH(self):
""" Test of addHydrogens() in which we force GLH to be a variant using the variants parameter. """
# use the T4-lysozyme-L99A pdb file
topology_start = self.topology_start2
positions = self.positions2
# build the Modeller
modeller = Modeller(topology_start, positions)
# remove hydrogens from the topology
toDelete = [atom for atom in topology_start.atoms() if atom.element==Element.getBySymbol('H')]
modeller.delete(toDelete)
# Create a variants list to force the one histidine to be of the right variation.
residues = [residue for residue in topology_start.residues()]
variants = [None]*len(residues)
# 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
# that it will match the topology in topology_start.
variants[30] = 'HIE'
GLU_residue_list = [4,10,21,44,61,63,107,127]
for residue_index in GLU_residue_list:
variants[residue_index] = 'GLH'
# add the hydrogens back, this time with the GLH variant in place of GLU
modeller.addHydrogens(self.forcefield, variants=variants)
topology_GLH = modeller.getTopology()
# 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.
index_list_GLH = [85, 192, 387, 731, 992, 1018, 1718, 2042]
atoms = [atom for atom in topology_GLH.atoms()]
toDelete2 = []
for index in index_list_GLH:
self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index])
modeller.delete(toDelete2)
topology_GLU = modeller.getTopology()
validate_equivalence(self, topology_GLU, topology_start)
def test_addHydrogensLYN(self):
""" Test of addHydrogens() in which we force LYN to be a variant using the variants parameter. """
# use the T4-lysozyme-L99A pdb file
topology_start = self.topology_start2
positions = self.positions2
# build the Modeller
modeller = Modeller(topology_start, positions)
# remove hydrogens from topology
toDelete = [atom for atom in topology_start.atoms() if atom.element==Element.getBySymbol('H')]
modeller.delete(toDelete)
# Create a variants list to force the one histidine to be of the right variation.
residues = [residue for residue in topology_start.residues()]
variants = [None]*len(residues)
# 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
# that it will match the topology in topology_start.
variants[30] = 'HIE'
# Here we add the residues in which LYS is present to the variant list. The final
# LYS residue, 161, is not on the list because Amber force fields do not have an
# entry for a terminal LYN residue.
residue_list_LYS = [15,18,34,42,47,59,64,82,84,123,134,146]
for residue_index in residue_list_LYS:
variants[residue_index] = 'LYN'
# add the hydrogens back, using the variants list we just built
modeller.addHydrogens(self.forcefield, variants=variants)
topology_LYN = modeller.getTopology()
# create a second modeller that we will attempt to match with topology_LYN
modeller2 = Modeller(topology_start, positions)
# There should be extra hydrogens on the LYS residues. Assert that they exist
# on modeller2, then delete them and validate that the topologies match.
# These are the indices of the hydrogens to delete from LYN to make LYS.
index_list_LYN = [281,343,590,701,780,960,1034,1319,1360,1959,2135,2344]
atoms = [atom for atom in topology_start.atoms()]
toDelete2 = []
for index in index_list_LYN:
self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index])
modeller2.delete(toDelete2)
topology_after = modeller2.getTopology()
validate_equivalence(self, topology_LYN, topology_after)
def test_addHydrogenspH4(self):
""" Test of addHydrogens() with pH=4. """
# use the T4-lysozyme-L99A pdb file
topology_start = self.topology_start2
positions = self.positions2
# build the Modeller
modeller = Modeller(topology_start, positions)
# remove hydrogens from the topology
toDelete = [atom for atom in topology_start.atoms() if atom.element==Element.getBySymbol('H')]
modeller.delete(toDelete)
# Create a variants list to force the one histidine to be of the right variation.
residues = [residue for residue in topology_start.residues()]
variants = [None]*len(residues)
# 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
# that it will match the topology in topology_start.
variants[30] = 'HIE'
# add the hydrogens back, this time at a lower pH
modeller.addHydrogens(self.forcefield, variants=variants, pH=4.0)
topology_ASH_GLH = modeller.getTopology()
# There should be extra hydrogens on the ASP and GLU residues. Assert that they exist,
# then we delete them and validate that the topology matches what we started with.
index_list_ASH = [177, 359, 765, 980, 1127, 1156, 1436, 1479, 2035, 2564]
index_list_GLH = [85, 193, 389, 733, 996, 1022, 1726, 2051]
atoms = [atom for atom in topology_ASH_GLH.atoms()]
toDelete2 = []
for index in index_list_ASH:
self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index])
for index in index_list_GLH:
self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index])
modeller.delete(toDelete2)
topology_ASP_GLU = modeller.getTopology()
validate_equivalence(self, topology_ASP_GLU, topology_start)
def test_addHydrogenspH9(self):
""" Test of addHydrogens() with pH=9. """
# use the metallothionein pdb file
topology_start = self.topology_start3
positions = self.positions3
# build the Modeller
modeller = Modeller(topology_start, positions)
# remove hydrogens from topology
toDelete = [atom for atom in topology_start.atoms() if atom.element==Element.getBySymbol('H')]
modeller.delete(toDelete)
# add hydrogens with pH=9, so that the variation CYX will be chosen
modeller.addHydrogens(self.forcefield, pH=9.0)
topology_CYX = modeller.getTopology()
# create a second modeller that we will attempt to match with topology_CYX
modeller2 = Modeller(topology_start, positions)
topology2 = modeller2.getTopology()
# There should be extra hydrogens on the CYS residues. Assert that they exist
# on modeller2, then delete them and validate that the topologies match.
# These are the indices of the hydrogens to delete from CYS to make CYX.
index_list_CYS = [31, 49, 110, 135, 171, 193, 229]
atoms = [atom for atom in topology2.atoms()]
toDelete2 = []
for index in index_list_CYS:
self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index])
modeller2.delete(toDelete2)
topology_after = modeller2.getTopology()
validate_equivalence(self, topology_CYX, topology_after)
def test_addHydrogenspH11(self):
""" Test of addHydrogens() with pH=11. """
# use the T4-lysozyme-L99A pdb file
topology_start = self.topology_start2
positions = self.positions2
# build the Modeller
modeller = Modeller(topology_start, positions)
# remove hydrogens from topology
toDelete = [atom for atom in topology_start.atoms() if atom.element==Element.getBySymbol('H')]
modeller.delete(toDelete)
# Create a variants list to force the one histidine to be of the right variation.
residues = [residue for residue in topology_start.residues()]
variants = [None]*len(residues)
# 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
# that it will match the topology in topology_start.
variants[30] = 'HIE'
# The Amber force fields do not have an entry for terminal LYN residues, so we need to
# force residue 161 to be the LYS variant.
variants[161] = 'LYS'
# add the hydrogens back at pH = 11
modeller.addHydrogens(self.forcefield, variants=variants, pH=11.0)
topology_LYN = modeller.getTopology()
# create a second modeller that we will attempt to match with topology_LYN
modeller2 = Modeller(topology_start, positions)
# There should be extra hydrogens on the LYS residues. Assert that they exist
# on modeller2, then delete them and validate that the topologies match.
index_list_LYN = [281,343,590,701,780,960,1034,1319,1360,1959,2135,2344]
atoms = [atom for atom in topology_start.atoms()]
toDelete2 = []
for index in index_list_LYN:
self.assertTrue(atoms[index].element.symbol=='H')
toDelete2.append(atoms[index])
modeller2.delete(toDelete2)
topology_after = modeller2.getTopology()
validate_equivalence(self, topology_LYN, topology_after)
if __name__ == '__main__':
unittest.main()
wrappers/python/tests/TestNumpyCompatibility.py 0 → 100644
View file @ 3cb25ad8
import unittest
import numpy as np
from simtk.openmm import app
import simtk.openmm as mm
from simtk import unit
class TestNumpyCompatibility(unittest.TestCase):
def setUp(self):
prmtop = app.AmberPrmtopFile('systems/water-box-216.prmtop')
system = prmtop.createSystem(nonbondedMethod=app.PME,
nonbondedCutoff=0.9*unit.nanometers,
constraints=app.HBonds, rigidWater=True,
ewaldErrorTolerance=0.0005)
integrator = mm.LangevinIntegrator(300*unit.kelvin, 1.0/unit.picoseconds,
2.0*unit.femtoseconds)
self.simulation = app.Simulation(prmtop.topology, system, integrator,
mm.Platform.getPlatformByName('Reference'))
def test_setPositions(self):
n_particles = self.simulation.context.getSystem().getNumParticles()
input = np.random.randn(n_particles, 3)
self.simulation.context.setPositions(input)
output = self.simulation.context.getState(getPositions=True).getPositions(asNumpy=True)
np.testing.assert_array_almost_equal(input, output)
def test_setPositions_units(self):
n_particles = self.simulation.context.getSystem().getNumParticles()
input = unit.Quantity(np.random.randn(n_particles, 3), unit.angstroms)
self.simulation.context.setPositions(input)
output = self.simulation.context.getState(getPositions=True).getPositions(asNumpy=True)
np.testing.assert_array_almost_equal(input.value_in_unit(unit.nanometers), output.value_in_unit(unit.nanometers))
def test_setVelocities(self):
n_particles = self.simulation.context.getSystem().getNumParticles()
input = np.random.randn(n_particles, 3)
self.simulation.context.setVelocities(input)
output = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True)
np.testing.assert_array_almost_equal(input, output)
def test_setVelocities_units(self):
n_particles = self.simulation.context.getSystem().getNumParticles()
input = unit.Quantity(np.random.randn(n_particles, 3), unit.angstroms / unit.femtoseconds)
self.simulation.context.setVelocities(input)
output = self.simulation.context.getState(getVelocities=True).getVelocities(asNumpy=True)
np.testing.assert_array_almost_equal(input.value_in_unit(unit.angstroms / unit.femtoseconds),
output.value_in_unit(unit.angstroms / unit.femtoseconds))
def test_tabulatedFunction(self):
f = mm.CustomNonbondedForce('g(r)')
r = np.linspace(0,10)
g_of_r = np.sin(r)
indx = f.addFunction('g', g_of_r, np.min(r), np.max(r))
name, g_of_r_out, min_r_out, max_r_out = f.getFunctionParameters(indx)
np.testing.assert_array_almost_equal(g_of_r, np.asarray(g_of_r_out))
assert min_r_out == np.min(r)
assert max_r_out == np.max(r)
def test_CMAP(self):
f = mm.CMAPTorsionForce()
energy = np.random.randn(10*10)
f.addMap(10, energy)
size, energy_out = f.getMapParameters(0)
assert size == 10
np.testing.assert_array_almost_equal(energy, np.asarray(energy_out))
if __name__ == '__main__':
unittest.main()
wrappers/python/tests/systems/1T2Y.pdb 0 → 100644
View file @ 3cb25ad8
HEADER METAL BINDING PROTEIN 23-APR-04 1T2Y
TITLE NMR SOLUTION STRUCTURE OF THE PROTEIN PART OF CU6-
TITLE 2 NEUROSPORA CRASSA MT
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: METALLOTHIONEIN;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: MT;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE
SOURCE 4 SEQUENCE OF THE PEPTIDE OCCURS NATURALLY IN THE FUNGUS
SOURCE 5 NEUROSPORA CRASSA.
KEYWDS PROTEIN FOLD, NO SECONDARY STRUCTURAL ELEMENTS, METAL
KEYWDS 2 BINDING PROTEIN
EXPDTA SOLUTION NMR
AUTHOR P.A.COBINE,R.T.MCKAY,K.ZANGGER,C.T.DAMERON,I.M.ARMITAGE
REVDAT 2 24-FEB-09 1T2Y 1 VERSN
REVDAT 1 23-NOV-04 1T2Y 0
JRNL AUTH P.A.COBINE,R.T.MCKAY,K.ZANGGER,C.T.DAMERON,
JRNL AUTH 2 I.M.ARMITAGE
JRNL TITL SOLUTION STRUCTURE OF CU METALLOTHIONEIN FROM THE
JRNL TITL 2 FUNGUS NEUROSPORA CRASSA
JRNL REF EUR.J.BIOCHEM. V. 271 4213 2004
JRNL REFN ISSN 0014-2956
JRNL PMID 15511227
JRNL DOI 10.1111/J.1432-1033.2004.04361.X
REMARK 1
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.851
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE WAS CALCULATED WITH
REMARK 3 152 NOES AND 13 DIHEDRAL ANGLE RESTRAINTS
REMARK 4
REMARK 4 1T2Y COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 26-APR-04.
REMARK 100 THE RCSB ID CODE IS RCSB022245.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 283
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 20 MM KPI
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.5 MM NEUROSPORA CRASSA MT,
REMARK 210 20 MM PHOSPHATE BUFFER, 0.1 MM 2,2-DIMETHYL-2-SILAPENTANE-5-
REMARK 210 SULFONATE, 0.02% NAN3, 90% H2O, 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY, 2D NOESY, DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE YEAR 2000, X-PLOR
REMARK 210 3.851
REMARK 210 METHOD USED : THE HYBRID DISTANCE GEOMETRY-
REMARK 210 DYNAMICAL SIMULATED ANNEALING
REMARK 210 PROTOCOL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 ASP A 2 121.70 64.23
REMARK 500 CYS A 3 69.47 166.31
REMARK 500 ALA A 8 28.14 36.16
REMARK 500 CYS A 13 -28.30 -39.71
REMARK 500 SER A 15 -85.05 -77.49
REMARK 500 CYS A 17 125.77 -34.27
REMARK 500 SER A 18 -73.80 -95.36
REMARK 500 CYS A 19 155.17 -38.49
REMARK 500 SER A 24 178.38 -47.73
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1T2Y A 1 25 UNP P02807 MT_NEUCR 1 25
SEQRES 1 A 25 GLY ASP CYS GLY CYS SER GLY ALA SER SER CYS ASN CYS
SEQRES 2 A 25 GLY SER GLY CYS SER CYS SER ASN CYS GLY SER LYS
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
ATOM 1 N GLY A 1 -6.727 -5.873 3.497 1.00 0.00 N
ATOM 2 CA GLY A 1 -7.588 -6.064 2.295 1.00 0.00 C
ATOM 3 C GLY A 1 -7.764 -4.726 1.575 1.00 0.00 C
ATOM 4 O GLY A 1 -8.853 -4.362 1.179 1.00 0.00 O
ATOM 5 H1 GLY A 1 -7.014 -6.541 4.240 1.00 0.00 H
ATOM 6 H2 GLY A 1 -6.832 -4.899 3.846 1.00 0.00 H
ATOM 7 H3 GLY A 1 -5.734 -6.046 3.243 1.00 0.00 H
ATOM 8 HA2 GLY A 1 -7.121 -6.775 1.629 1.00 0.00 H
ATOM 9 HA3 GLY A 1 -8.554 -6.435 2.600 1.00 0.00 H
ATOM 10 N ASP A 2 -6.700 -3.990 1.401 1.00 0.00 N
ATOM 11 CA ASP A 2 -6.811 -2.674 0.706 1.00 0.00 C
ATOM 12 C ASP A 2 -7.680 -1.720 1.525 1.00 0.00 C
ATOM 13 O ASP A 2 -8.825 -2.008 1.813 1.00 0.00 O
ATOM 14 CB ASP A 2 -7.483 -2.981 -0.631 1.00 0.00 C
ATOM 15 CG ASP A 2 -6.904 -4.271 -1.223 1.00 0.00 C
ATOM 16 OD1 ASP A 2 -5.717 -4.497 -1.055 1.00 0.00 O
ATOM 17 OD2 ASP A 2 -7.659 -5.009 -1.835 1.00 0.00 O
ATOM 18 H ASP A 2 -5.830 -4.300 1.729 1.00 0.00 H
ATOM 19 HA ASP A 2 -5.835 -2.250 0.540 1.00 0.00 H
ATOM 20 HB2 ASP A 2 -8.545 -3.096 -0.476 1.00 0.00 H
ATOM 21 HB3 ASP A 2 -7.308 -2.166 -1.312 1.00 0.00 H
ATOM 22 N CYS A 3 -7.150 -0.587 1.909 1.00 0.00 N
ATOM 23 CA CYS A 3 -7.954 0.379 2.718 1.00 0.00 C
ATOM 24 C CYS A 3 -7.042 1.444 3.324 1.00 0.00 C
ATOM 25 O CYS A 3 -6.818 1.476 4.517 1.00 0.00 O
ATOM 26 CB CYS A 3 -8.579 -0.457 3.833 1.00 0.00 C
ATOM 27 SG CYS A 3 -10.380 -0.449 3.661 1.00 0.00 S
ATOM 28 H CYS A 3 -6.223 -0.370 1.667 1.00 0.00 H
ATOM 29 HA CYS A 3 -8.725 0.833 2.117 1.00 0.00 H
ATOM 30 HB2 CYS A 3 -8.213 -1.470 3.767 1.00 0.00 H
ATOM 31 HB3 CYS A 3 -8.304 -0.038 4.788 1.00 0.00 H
ATOM 32 HG CYS A 3 -10.651 -1.310 3.334 1.00 0.00 H
ATOM 33 N GLY A 4 -6.501 2.306 2.516 1.00 0.00 N
ATOM 34 CA GLY A 4 -5.593 3.350 3.051 1.00 0.00 C
ATOM 35 C GLY A 4 -4.632 3.731 1.945 1.00 0.00 C
ATOM 36 O GLY A 4 -4.022 4.782 1.956 1.00 0.00 O
ATOM 37 H GLY A 4 -6.677 2.263 1.545 1.00 0.00 H
ATOM 38 HA2 GLY A 4 -6.165 4.212 3.359 1.00 0.00 H
ATOM 39 HA3 GLY A 4 -5.037 2.957 3.889 1.00 0.00 H
ATOM 40 N CYS A 5 -4.501 2.871 0.980 1.00 0.00 N
ATOM 41 CA CYS A 5 -3.598 3.147 -0.144 1.00 0.00 C
ATOM 42 C CYS A 5 -4.244 4.115 -1.118 1.00 0.00 C
ATOM 43 O CYS A 5 -5.098 3.759 -1.902 1.00 0.00 O
ATOM 44 CB CYS A 5 -3.401 1.800 -0.817 1.00 0.00 C
ATOM 45 SG CYS A 5 -1.632 1.479 -1.014 1.00 0.00 S
ATOM 46 H CYS A 5 -5.003 2.036 0.995 1.00 0.00 H
ATOM 47 HA CYS A 5 -2.653 3.527 0.207 1.00 0.00 H
ATOM 48 HB2 CYS A 5 -3.849 1.029 -0.207 1.00 0.00 H
ATOM 49 HB3 CYS A 5 -3.876 1.816 -1.786 1.00 0.00 H
ATOM 50 HG CYS A 5 -1.185 1.791 -0.223 1.00 0.00 H
ATOM 51 N SER A 6 -3.810 5.327 -1.109 1.00 0.00 N
ATOM 52 CA SER A 6 -4.357 6.317 -2.073 1.00 0.00 C
ATOM 53 C SER A 6 -3.830 5.992 -3.480 1.00 0.00 C
ATOM 54 O SER A 6 -3.964 6.772 -4.401 1.00 0.00 O
ATOM 55 CB SER A 6 -3.822 7.665 -1.599 1.00 0.00 C
ATOM 56 OG SER A 6 -4.847 8.358 -0.899 1.00 0.00 O
ATOM 57 H SER A 6 -3.104 5.577 -0.488 1.00 0.00 H
ATOM 58 HA SER A 6 -5.436 6.312 -2.056 1.00 0.00 H
ATOM 59 HB2 SER A 6 -2.985 7.508 -0.940 1.00 0.00 H
ATOM 60 HB3 SER A 6 -3.501 8.243 -2.455 1.00 0.00 H
ATOM 61 HG SER A 6 -4.460 8.737 -0.106 1.00 0.00 H
ATOM 62 N GLY A 7 -3.230 4.837 -3.646 1.00 0.00 N
ATOM 63 CA GLY A 7 -2.691 4.443 -4.978 1.00 0.00 C
ATOM 64 C GLY A 7 -2.744 2.922 -5.071 1.00 0.00 C
ATOM 65 O GLY A 7 -3.583 2.305 -4.457 1.00 0.00 O
ATOM 66 H GLY A 7 -3.135 4.216 -2.891 1.00 0.00 H
ATOM 67 HA2 GLY A 7 -3.293 4.884 -5.760 1.00 0.00 H
ATOM 68 HA3 GLY A 7 -1.669 4.774 -5.070 1.00 0.00 H
ATOM 69 N ALA A 8 -1.826 2.305 -5.774 1.00 0.00 N
ATOM 70 CA ALA A 8 -1.811 0.804 -5.843 1.00 0.00 C
ATOM 71 C ALA A 8 -3.221 0.243 -5.861 1.00 0.00 C
ATOM 72 O ALA A 8 -3.476 -0.848 -5.403 1.00 0.00 O
ATOM 73 CB ALA A 8 -1.149 0.379 -4.568 1.00 0.00 C
ATOM 74 H ALA A 8 -1.110 2.821 -6.200 1.00 0.00 H
ATOM 75 HA ALA A 8 -1.266 0.453 -6.696 1.00 0.00 H
ATOM 76 HB1 ALA A 8 -0.617 -0.539 -4.735 1.00 0.00 H
ATOM 77 HB2 ALA A 8 -1.915 0.229 -3.818 1.00 0.00 H
ATOM 78 HB3 ALA A 8 -0.472 1.150 -4.247 1.00 0.00 H
ATOM 79 N SER A 9 -4.136 0.981 -6.358 1.00 0.00 N
ATOM 80 CA SER A 9 -5.530 0.496 -6.369 1.00 0.00 C
ATOM 81 C SER A 9 -5.982 0.240 -4.929 1.00 0.00 C
ATOM 82 O SER A 9 -6.677 -0.713 -4.642 1.00 0.00 O
ATOM 83 CB SER A 9 -5.502 -0.801 -7.176 1.00 0.00 C
ATOM 84 OG SER A 9 -4.410 -0.765 -8.086 1.00 0.00 O
ATOM 85 H SER A 9 -3.911 1.861 -6.703 1.00 0.00 H
ATOM 86 HA SER A 9 -6.157 1.217 -6.838 1.00 0.00 H
ATOM 87 HB2 SER A 9 -5.380 -1.639 -6.510 1.00 0.00 H
ATOM 88 HB3 SER A 9 -6.432 -0.907 -7.717 1.00 0.00 H
ATOM 89 HG SER A 9 -3.746 -1.386 -7.780 1.00 0.00 H
ATOM 90 N SER A 10 -5.573 1.092 -4.026 1.00 0.00 N
ATOM 91 CA SER A 10 -5.945 0.932 -2.592 1.00 0.00 C
ATOM 92 C SER A 10 -5.221 -0.273 -1.985 1.00 0.00 C
ATOM 93 O SER A 10 -5.700 -0.900 -1.063 1.00 0.00 O
ATOM 94 CB SER A 10 -7.459 0.742 -2.588 1.00 0.00 C
ATOM 95 OG SER A 10 -7.770 -0.643 -2.618 1.00 0.00 O
ATOM 96 H SER A 10 -5.005 1.845 -4.296 1.00 0.00 H
ATOM 97 HA SER A 10 -5.694 1.821 -2.044 1.00 0.00 H
ATOM 98 HB2 SER A 10 -7.870 1.178 -1.693 1.00 0.00 H
ATOM 99 HB3 SER A 10 -7.880 1.238 -3.453 1.00 0.00 H
ATOM 100 HG SER A 10 -8.674 -0.737 -2.928 1.00 0.00 H
ATOM 101 N CYS A 11 -4.056 -0.590 -2.489 1.00 0.00 N
ATOM 102 CA CYS A 11 -3.289 -1.747 -1.938 1.00 0.00 C
ATOM 103 C CYS A 11 -2.573 -1.340 -0.642 1.00 0.00 C
ATOM 104 O CYS A 11 -1.366 -1.208 -0.598 1.00 0.00 O
ATOM 105 CB CYS A 11 -2.278 -2.113 -3.031 1.00 0.00 C
ATOM 106 SG CYS A 11 -1.624 -3.771 -2.713 1.00 0.00 S
ATOM 107 H CYS A 11 -3.683 -0.062 -3.226 1.00 0.00 H
ATOM 108 HA CYS A 11 -3.949 -2.580 -1.756 1.00 0.00 H
ATOM 109 HB2 CYS A 11 -2.767 -2.102 -3.992 1.00 0.00 H
ATOM 110 HB3 CYS A 11 -1.468 -1.397 -3.034 1.00 0.00 H
ATOM 111 HG CYS A 11 -1.731 -4.290 -3.514 1.00 0.00 H
ATOM 112 N ASN A 12 -3.319 -1.153 0.416 1.00 0.00 N
ATOM 113 CA ASN A 12 -2.712 -0.762 1.725 1.00 0.00 C
ATOM 114 C ASN A 12 -2.241 -2.006 2.480 1.00 0.00 C
ATOM 115 O ASN A 12 -2.075 -1.986 3.683 1.00 0.00 O
ATOM 116 CB ASN A 12 -3.847 -0.088 2.495 1.00 0.00 C
ATOM 117 CG ASN A 12 -3.269 0.764 3.626 1.00 0.00 C
ATOM 118 OD1 ASN A 12 -2.178 1.289 3.513 1.00 0.00 O
ATOM 119 ND2 ASN A 12 -3.960 0.922 4.722 1.00 0.00 N
ATOM 120 H ASN A 12 -4.285 -1.277 0.351 1.00 0.00 H
ATOM 121 HA ASN A 12 -1.901 -0.066 1.581 1.00 0.00 H
ATOM 122 HB2 ASN A 12 -4.411 0.537 1.824 1.00 0.00 H
ATOM 123 HB3 ASN A 12 -4.494 -0.843 2.913 1.00 0.00 H
ATOM 124 HD21 ASN A 12 -4.838 0.497 4.812 1.00 0.00 H
ATOM 125 HD22 ASN A 12 -3.601 1.465 5.454 1.00 0.00 H
ATOM 126 N CYS A 13 -2.056 -3.095 1.784 1.00 0.00 N
ATOM 127 CA CYS A 13 -1.631 -4.357 2.451 1.00 0.00 C
ATOM 128 C CYS A 13 -0.603 -4.064 3.532 1.00 0.00 C
ATOM 129 O CYS A 13 -0.477 -4.777 4.507 1.00 0.00 O
ATOM 130 CB CYS A 13 -1.010 -5.188 1.330 1.00 0.00 C
ATOM 131 SG CYS A 13 -2.319 -5.783 0.231 1.00 0.00 S
ATOM 132 H CYS A 13 -2.228 -3.090 0.828 1.00 0.00 H
ATOM 133 HA CYS A 13 -2.479 -4.874 2.850 1.00 0.00 H
ATOM 134 HB2 CYS A 13 -0.320 -4.577 0.769 1.00 0.00 H
ATOM 135 HB3 CYS A 13 -0.486 -6.031 1.754 1.00 0.00 H
ATOM 136 HG CYS A 13 -3.082 -5.210 0.341 1.00 0.00 H
ATOM 137 N GLY A 14 0.132 -3.015 3.349 1.00 0.00 N
ATOM 138 CA GLY A 14 1.174 -2.644 4.347 1.00 0.00 C
ATOM 139 C GLY A 14 2.273 -3.705 4.333 1.00 0.00 C
ATOM 140 O GLY A 14 3.404 -3.440 3.974 1.00 0.00 O
ATOM 141 H GLY A 14 -0.002 -2.473 2.544 1.00 0.00 H
ATOM 142 HA2 GLY A 14 1.593 -1.681 4.092 1.00 0.00 H
ATOM 143 HA3 GLY A 14 0.734 -2.599 5.331 1.00 0.00 H
ATOM 144 N SER A 15 1.944 -4.909 4.709 1.00 0.00 N
ATOM 145 CA SER A 15 2.962 -5.996 4.706 1.00 0.00 C
ATOM 146 C SER A 15 3.183 -6.489 3.280 1.00 0.00 C
ATOM 147 O SER A 15 4.079 -6.052 2.587 1.00 0.00 O
ATOM 148 CB SER A 15 2.361 -7.101 5.572 1.00 0.00 C
ATOM 149 OG SER A 15 2.807 -6.941 6.912 1.00 0.00 O
ATOM 150 H SER A 15 1.024 -5.101 4.985 1.00 0.00 H
ATOM 151 HA SER A 15 3.884 -5.656 5.130 1.00 0.00 H
ATOM 152 HB2 SER A 15 1.287 -7.038 5.545 1.00 0.00 H
ATOM 153 HB3 SER A 15 2.672 -8.065 5.190 1.00 0.00 H
ATOM 154 HG SER A 15 3.508 -7.578 7.071 1.00 0.00 H
ATOM 155 N GLY A 16 2.364 -7.395 2.843 1.00 0.00 N
ATOM 156 CA GLY A 16 2.504 -7.930 1.458 1.00 0.00 C
ATOM 157 C GLY A 16 2.790 -6.778 0.493 1.00 0.00 C
ATOM 158 O GLY A 16 3.684 -6.859 -0.325 1.00 0.00 O
ATOM 159 H GLY A 16 1.654 -7.722 3.428 1.00 0.00 H
ATOM 160 HA2 GLY A 16 3.319 -8.638 1.427 1.00 0.00 H
ATOM 161 HA3 GLY A 16 1.588 -8.420 1.167 1.00 0.00 H
ATOM 162 N CYS A 17 2.026 -5.715 0.580 1.00 0.00 N
ATOM 163 CA CYS A 17 2.232 -4.545 -0.332 1.00 0.00 C
ATOM 164 C CYS A 17 3.731 -4.377 -0.642 1.00 0.00 C
ATOM 165 O CYS A 17 4.554 -4.305 0.249 1.00 0.00 O
ATOM 166 CB CYS A 17 1.643 -3.350 0.453 1.00 0.00 C
ATOM 167 SG CYS A 17 2.718 -1.887 0.357 1.00 0.00 S
ATOM 168 H CYS A 17 1.305 -5.692 1.241 1.00 0.00 H
ATOM 169 HA CYS A 17 1.672 -4.685 -1.244 1.00 0.00 H
ATOM 170 HB2 CYS A 17 0.675 -3.100 0.040 1.00 0.00 H
ATOM 171 HB3 CYS A 17 1.516 -3.633 1.489 1.00 0.00 H
ATOM 172 HG CYS A 17 3.135 -1.769 1.214 1.00 0.00 H
ATOM 173 N SER A 18 4.089 -4.340 -1.899 1.00 0.00 N
ATOM 174 CA SER A 18 5.530 -4.208 -2.266 1.00 0.00 C
ATOM 175 C SER A 18 5.905 -2.752 -2.526 1.00 0.00 C
ATOM 176 O SER A 18 6.580 -2.116 -1.742 1.00 0.00 O
ATOM 177 CB SER A 18 5.677 -5.025 -3.549 1.00 0.00 C
ATOM 178 OG SER A 18 5.703 -6.408 -3.225 1.00 0.00 O
ATOM 179 H SER A 18 3.413 -4.419 -2.605 1.00 0.00 H
ATOM 180 HA SER A 18 6.153 -4.624 -1.504 1.00 0.00 H
ATOM 181 HB2 SER A 18 4.841 -4.829 -4.200 1.00 0.00 H
ATOM 182 HB3 SER A 18 6.594 -4.744 -4.051 1.00 0.00 H
ATOM 183 HG SER A 18 4.867 -6.631 -2.811 1.00 0.00 H
ATOM 184 N CYS A 19 5.479 -2.240 -3.635 1.00 0.00 N
ATOM 185 CA CYS A 19 5.805 -0.827 -4.002 1.00 0.00 C
ATOM 186 C CYS A 19 5.761 0.086 -2.771 1.00 0.00 C
ATOM 187 O CYS A 19 5.090 -0.194 -1.798 1.00 0.00 O
ATOM 188 CB CYS A 19 4.727 -0.423 -5.007 1.00 0.00 C
ATOM 189 SG CYS A 19 5.073 -1.202 -6.604 1.00 0.00 S
ATOM 190 H CYS A 19 4.950 -2.796 -4.240 1.00 0.00 H
ATOM 191 HA CYS A 19 6.776 -0.778 -4.469 1.00 0.00 H
ATOM 192 HB2 CYS A 19 3.761 -0.748 -4.650 1.00 0.00 H
ATOM 193 HB3 CYS A 19 4.726 0.651 -5.123 1.00 0.00 H
ATOM 194 HG CYS A 19 4.942 -2.147 -6.506 1.00 0.00 H
ATOM 195 N SER A 20 6.476 1.182 -2.812 1.00 0.00 N
ATOM 196 CA SER A 20 6.479 2.119 -1.651 1.00 0.00 C
ATOM 197 C SER A 20 5.115 2.802 -1.524 1.00 0.00 C
ATOM 198 O SER A 20 4.508 2.803 -0.471 1.00 0.00 O
ATOM 199 CB SER A 20 7.568 3.143 -1.970 1.00 0.00 C
ATOM 200 OG SER A 20 7.496 3.493 -3.347 1.00 0.00 O
ATOM 201 H SER A 20 7.008 1.389 -3.608 1.00 0.00 H
ATOM 202 HA SER A 20 6.724 1.592 -0.742 1.00 0.00 H
ATOM 203 HB2 SER A 20 7.421 4.027 -1.371 1.00 0.00 H
ATOM 204 HB3 SER A 20 8.538 2.717 -1.746 1.00 0.00 H
ATOM 205 HG SER A 20 8.042 4.271 -3.484 1.00 0.00 H
ATOM 206 N ASN A 21 4.622 3.375 -2.590 1.00 0.00 N
ATOM 207 CA ASN A 21 3.291 4.042 -2.519 1.00 0.00 C
ATOM 208 C ASN A 21 2.256 3.042 -2.009 1.00 0.00 C
ATOM 209 O ASN A 21 1.341 3.385 -1.288 1.00 0.00 O
ATOM 210 CB ASN A 21 2.971 4.462 -3.955 1.00 0.00 C
ATOM 211 CG ASN A 21 1.777 5.419 -3.954 1.00 0.00 C
ATOM 212 OD1 ASN A 21 0.737 5.111 -4.502 1.00 0.00 O
ATOM 213 ND2 ASN A 21 1.882 6.575 -3.357 1.00 0.00 N
ATOM 214 H ASN A 21 5.120 3.357 -3.433 1.00 0.00 H
ATOM 215 HA ASN A 21 3.333 4.908 -1.877 1.00 0.00 H
ATOM 216 HB2 ASN A 21 3.831 4.957 -4.386 1.00 0.00 H
ATOM 217 HB3 ASN A 21 2.728 3.588 -4.541 1.00 0.00 H
ATOM 218 HD21 ASN A 21 2.721 6.824 -2.915 1.00 0.00 H
ATOM 219 HD22 ASN A 21 1.123 7.194 -3.351 1.00 0.00 H
ATOM 220 N CYS A 22 2.406 1.799 -2.375 1.00 0.00 N
ATOM 221 CA CYS A 22 1.447 0.760 -1.911 1.00 0.00 C
ATOM 222 C CYS A 22 1.435 0.713 -0.381 1.00 0.00 C
ATOM 223 O CYS A 22 0.483 0.276 0.234 1.00 0.00 O
ATOM 224 CB CYS A 22 1.987 -0.547 -2.487 1.00 0.00 C
ATOM 225 SG CYS A 22 0.821 -1.886 -2.152 1.00 0.00 S
ATOM 226 H CYS A 22 3.157 1.548 -2.952 1.00 0.00 H
ATOM 227 HA CYS A 22 0.459 0.955 -2.295 1.00 0.00 H
ATOM 228 HB2 CYS A 22 2.119 -0.443 -3.554 1.00 0.00 H
ATOM 229 HB3 CYS A 22 2.938 -0.775 -2.028 1.00 0.00 H
ATOM 230 HG CYS A 22 1.011 -2.604 -2.761 1.00 0.00 H
ATOM 231 N GLY A 23 2.492 1.163 0.235 1.00 0.00 N
ATOM 232 CA GLY A 23 2.553 1.154 1.723 1.00 0.00 C
ATOM 233 C GLY A 23 3.878 1.772 2.174 1.00 0.00 C
ATOM 234 O GLY A 23 4.833 1.077 2.460 1.00 0.00 O
ATOM 235 H GLY A 23 3.247 1.510 -0.283 1.00 0.00 H
ATOM 236 HA2 GLY A 23 1.730 1.731 2.120 1.00 0.00 H
ATOM 237 HA3 GLY A 23 2.490 0.139 2.084 1.00 0.00 H
ATOM 238 N SER A 24 3.945 3.074 2.231 1.00 0.00 N
ATOM 239 CA SER A 24 5.211 3.741 2.655 1.00 0.00 C
ATOM 240 C SER A 24 5.759 3.091 3.927 1.00 0.00 C
ATOM 241 O SER A 24 5.170 2.182 4.478 1.00 0.00 O
ATOM 242 CB SER A 24 4.820 5.194 2.925 1.00 0.00 C
ATOM 243 OG SER A 24 3.518 5.231 3.495 1.00 0.00 O
ATOM 244 H SER A 24 3.164 3.615 1.990 1.00 0.00 H
ATOM 245 HA SER A 24 5.942 3.699 1.864 1.00 0.00 H
ATOM 246 HB2 SER A 24 5.522 5.635 3.613 1.00 0.00 H
ATOM 247 HB3 SER A 24 4.834 5.748 1.996 1.00 0.00 H
ATOM 248 HG SER A 24 3.599 5.046 4.433 1.00 0.00 H
ATOM 249 N LYS A 25 6.886 3.554 4.397 1.00 0.00 N
ATOM 250 CA LYS A 25 7.480 2.970 5.634 1.00 0.00 C
ATOM 251 C LYS A 25 6.388 2.708 6.675 1.00 0.00 C
ATOM 252 O LYS A 25 6.588 1.840 7.509 1.00 0.00 O
ATOM 253 CB LYS A 25 8.455 4.034 6.139 1.00 0.00 C
ATOM 254 CG LYS A 25 9.892 3.535 5.967 1.00 0.00 C
ATOM 255 CD LYS A 25 10.615 4.406 4.938 1.00 0.00 C
ATOM 256 CE LYS A 25 12.038 4.696 5.420 1.00 0.00 C
ATOM 257 NZ LYS A 25 12.359 6.047 4.882 1.00 0.00 N
ATOM 258 OXT LYS A 25 5.370 3.379 6.619 1.00 0.00 O
ATOM 259 H LYS A 25 7.342 4.288 3.936 1.00 0.00 H
ATOM 260 HA LYS A 25 8.012 2.061 5.405 1.00 0.00 H
ATOM 261 HB2 LYS A 25 8.319 4.944 5.572 1.00 0.00 H
ATOM 262 HB3 LYS A 25 8.266 4.229 7.184 1.00 0.00 H
ATOM 263 HG2 LYS A 25 10.409 3.592 6.915 1.00 0.00 H
ATOM 264 HG3 LYS A 25 9.880 2.512 5.624 1.00 0.00 H
ATOM 265 HD2 LYS A 25 10.653 3.887 3.992 1.00 0.00 H
ATOM 266 HD3 LYS A 25 10.081 5.337 4.817 1.00 0.00 H
ATOM 267 HE2 LYS A 25 12.073 4.700 6.501 1.00 0.00 H
ATOM 268 HE3 LYS A 25 12.726 3.966 5.022 1.00 0.00 H
ATOM 269 HZ1 LYS A 25 11.731 6.752 5.316 1.00 0.00 H
ATOM 270 HZ2 LYS A 25 12.223 6.049 3.850 1.00 0.00 H
ATOM 271 HZ3 LYS A 25 13.347 6.283 5.102 1.00 0.00 H
TER 272 LYS A 25
MASTER 78 0 0 0 0 0 0 6 271 1 0 2
END
wrappers/python/tests/systems/alanine-dipeptide-explicit.pdb 0 → 100644
View file @ 3cb25ad8
REMARK ACE
ATOM 1 1HH3 ACE 1 15.908 11.969 16.089
ATOM 2 CH3 ACE 1 15.377 12.899 15.886
ATOM 3 2HH3 ACE 1 14.471 12.940 16.490
ATOM 4 3HH3 ACE 1 15.112 12.945 14.830
ATOM 5 C ACE 1 16.244 14.114 16.225
ATOM 6 O ACE 1 17.382 13.964 16.665
ATOM 7 N ALA 2 15.699 15.314 16.018
ATOM 8 H ALA 2 14.759 15.386 15.655
ATOM 9 CA ALA 2 16.418 16.541 16.300
ATOM 10 HA ALA 2 16.683 16.572 17.357
ATOM 11 CB ALA 2 17.696 16.630 15.473
ATOM 12 1HB ALA 2 17.446 16.609 14.413
ATOM 13 2HB ALA 2 18.215 17.560 15.705
ATOM 14 3HB ALA 2 18.343 15.785 15.711
ATOM 15 C ALA 2 15.568 17.761 15.975
ATOM 16 O ALA 2 14.428 17.628 15.534
ATOM 17 N NME 3 16.126 18.953 16.194
ATOM 18 H NME 3 17.066 19.012 16.558
ATOM 19 CH3 NME 3 15.420 20.190 15.926
ATOM 20 1HH3 NME 3 14.425 19.965 15.540
ATOM 21 2HH3 NME 3 15.330 20.766 16.847
ATOM 22 3HH3 NME 3 15.972 20.771 15.187
TER
ATOM 23 O WAT 4 28.414 24.909 23.615
ATOM 24 H1 WAT 4 28.334 23.995 23.344
ATOM 25 H2 WAT 4 28.001 25.406 22.909
TER
ATOM 26 O WAT 5 26.546 26.687 25.496
ATOM 27 H1 WAT 5 25.770 26.207 25.786
ATOM 28 H2 WAT 5 27.197 26.008 25.321
TER
ATOM 29 O WAT 6 20.563 26.999 26.373
ATOM 30 H1 WAT 6 19.731 26.744 26.773
ATOM 31 H2 WAT 6 21.171 27.070 27.109
TER
ATOM 32 O WAT 7 18.972 21.959 20.158
ATOM 33 H1 WAT 7 18.083 22.301 20.056
ATOM 34 H2 WAT 7 19.256 21.760 19.266
TER
ATOM 35 O WAT 8 16.935 24.560 26.042
ATOM 36 H1 WAT 8 17.507 23.792 26.042
ATOM 37 H2 WAT 8 16.935 24.859 25.132
TER
ATOM 38 O WAT 9 25.987 29.363 25.503
ATOM 39 H1 WAT 9 25.918 28.422 25.342
ATOM 40 H2 WAT 9 26.749 29.453 26.075
TER
ATOM 41 O WAT 10 18.178 19.968 27.829
ATOM 42 H1 WAT 10 17.998 19.071 28.109
ATOM 43 H2 WAT 10 17.776 20.516 28.503
TER
ATOM 44 O WAT 11 27.017 22.170 25.730
ATOM 45 H1 WAT 11 27.394 21.297 25.617
ATOM 46 H2 WAT 11 26.919 22.506 24.839
TER
ATOM 47 O WAT 12 21.148 20.543 21.191
ATOM 48 H1 WAT 12 21.255 21.443 21.498
ATOM 49 H2 WAT 12 20.237 20.494 20.901
TER
ATOM 50 O WAT 13 18.796 22.465 26.437
ATOM 51 H1 WAT 13 19.477 22.728 27.055
ATOM 52 H2 WAT 13 18.481 21.625 26.771
TER
ATOM 53 O WAT 14 22.989 23.511 25.524
ATOM 54 H1 WAT 14 23.496 24.009 26.165
ATOM 55 H2 WAT 14 23.520 22.735 25.348
TER
ATOM 56 O WAT 15 21.272 18.151 29.790
ATOM 57 H1 WAT 15 21.274 18.668 28.985
ATOM 58 H2 WAT 15 20.443 17.674 29.767
TER
ATOM 59 O WAT 16 27.659 28.263 21.289
ATOM 60 H1 WAT 16 27.041 28.728 20.726
ATOM 61 H2 WAT 16 28.172 28.956 21.706
TER
ATOM 62 O WAT 17 22.523 27.791 27.968
ATOM 63 H1 WAT 17 22.189 28.418 28.610
ATOM 64 H2 WAT 17 22.699 28.317 27.188
TER
ATOM 65 O WAT 18 20.954 19.862 27.797
ATOM 66 H1 WAT 18 21.295 20.706 27.503
ATOM 67 H2 WAT 18 20.015 20.011 27.914
TER
ATOM 68 O WAT 19 21.734 29.759 29.783
ATOM 69 H1 WAT 19 22.352 30.434 29.501
ATOM 70 H2 WAT 19 20.874 30.168 29.691
TER
ATOM 71 O WAT 20 17.028 28.949 18.663
ATOM 72 H1 WAT 20 16.650 29.437 17.932
ATOM 73 H2 WAT 20 17.285 29.621 19.294
TER
ATOM 74 O WAT 21 24.637 17.350 24.122
ATOM 75 H1 WAT 21 24.944 16.795 23.405
ATOM 76 H2 WAT 21 23.707 17.485 23.939
TER
ATOM 77 O WAT 22 29.587 27.970 27.741
ATOM 78 H1 WAT 22 30.003 27.756 26.906
ATOM 79 H2 WAT 22 30.311 28.227 28.312
TER
ATOM 80 O WAT 23 27.025 25.415 20.858
ATOM 81 H1 WAT 23 26.098 25.349 21.087
ATOM 82 H2 WAT 23 27.177 26.353 20.743
TER
ATOM 83 O WAT 24 27.012 21.687 17.855
ATOM 84 H1 WAT 24 26.072 21.848 17.940
ATOM 85 H2 WAT 24 27.330 22.406 17.308
TER
ATOM 86 O WAT 25 31.054 26.977 21.361
ATOM 87 H1 WAT 25 30.436 26.639 20.714
ATOM 88 H2 WAT 25 31.037 26.333 22.069
TER
ATOM 89 O WAT 26 30.497 23.156 28.778
ATOM 90 H1 WAT 26 30.084 23.981 29.032
ATOM 91 H2 WAT 26 29.765 22.570 28.586
TER
ATOM 92 O WAT 27 22.630 25.942 23.640
ATOM 93 H1 WAT 27 22.226 25.229 23.144
ATOM 94 H2 WAT 27 22.717 25.597 24.529
TER
ATOM 95 O WAT 28 23.098 29.628 25.804
ATOM 96 H1 WAT 28 22.801 29.023 25.125
ATOM 97 H2 WAT 28 24.048 29.666 25.693
TER
ATOM 98 O WAT 29 21.343 22.716 27.420
ATOM 99 H1 WAT 29 21.895 22.826 26.645
ATOM 100 H2 WAT 29 21.858 23.090 28.135
TER
ATOM 101 O WAT 30 29.231 26.216 18.369
ATOM 102 H1 WAT 30 29.670 25.378 18.222
ATOM 103 H2 WAT 30 29.944 26.849 18.455
TER
ATOM 104 O WAT 31 19.331 24.836 21.140
ATOM 105 H1 WAT 31 19.211 25.562 20.529
ATOM 106 H2 WAT 31 19.021 24.067 20.663
TER
ATOM 107 O WAT 32 16.969 28.008 26.947
ATOM 108 H1 WAT 32 17.047 28.143 26.003
ATOM 109 H2 WAT 32 17.583 27.299 27.140
TER
ATOM 110 O WAT 33 18.214 29.708 23.358
ATOM 111 H1 WAT 33 17.807 29.849 22.503
ATOM 112 H2 WAT 33 19.105 29.424 23.155
TER
ATOM 113 O WAT 34 17.025 29.049 29.487
ATOM 114 H1 WAT 34 17.188 28.580 28.669
ATOM 115 H2 WAT 34 17.490 28.542 30.152
TER
ATOM 116 O WAT 35 21.797 18.180 24.523
ATOM 117 H1 WAT 35 21.354 18.961 24.191
ATOM 118 H2 WAT 35 22.356 18.503 25.230
TER
ATOM 119 O WAT 36 24.913 17.801 19.403
ATOM 120 H1 WAT 36 24.288 17.797 20.129
ATOM 121 H2 WAT 36 24.826 16.934 19.007
TER
ATOM 122 O WAT 37 23.835 18.724 26.382
ATOM 123 H1 WAT 37 24.132 19.631 26.301
ATOM 124 H2 WAT 37 24.383 18.236 25.768
TER
ATOM 125 O WAT 38 21.589 23.303 22.251
ATOM 126 H1 WAT 38 21.363 23.087 23.156
ATOM 127 H2 WAT 38 20.808 23.736 21.906
TER
ATOM 128 O WAT 39 28.818 23.309 20.850
ATOM 129 H1 WAT 39 28.219 24.033 20.666
ATOM 130 H2 WAT 39 29.366 23.247 20.068
TER
ATOM 131 O WAT 40 27.425 21.946 22.880
ATOM 132 H1 WAT 40 27.818 22.263 22.067
ATOM 133 H2 WAT 40 27.787 21.067 22.995
TER
ATOM 134 O WAT 41 16.461 18.536 25.103
ATOM 135 H1 WAT 41 16.173 19.106 25.816
ATOM 136 H2 WAT 41 17.206 18.056 25.467
TER
ATOM 137 O WAT 42 28.010 24.536 26.975
ATOM 138 H1 WAT 42 27.278 25.045 27.324
ATOM 139 H2 WAT 42 27.613 23.719 26.674
TER
ATOM 140 O WAT 43 24.448 21.212 25.381
ATOM 141 H1 WAT 43 24.452 20.771 24.531
ATOM 142 H2 WAT 43 25.343 21.534 25.488
TER
ATOM 143 O WAT 44 20.298 21.094 24.340
ATOM 144 H1 WAT 44 19.958 21.572 25.097
ATOM 145 H2 WAT 44 19.536 20.641 23.980
TER
ATOM 146 O WAT 45 24.510 22.213 18.371
ATOM 147 H1 WAT 45 24.631 22.172 19.320
ATOM 148 H2 WAT 45 24.125 23.075 18.216
TER
ATOM 149 O WAT 46 28.473 19.990 26.388
ATOM 150 H1 WAT 46 28.490 20.441 27.232
ATOM 151 H2 WAT 46 28.224 19.090 26.601
TER
ATOM 152 O WAT 47 23.522 24.523 17.770
ATOM 153 H1 WAT 47 22.954 24.075 17.143
ATOM 154 H2 WAT 47 24.231 24.882 17.236
TER
ATOM 155 O WAT 48 24.749 25.272 27.127
ATOM 156 H1 WAT 48 25.116 24.798 27.873
ATOM 157 H2 WAT 48 24.559 26.146 27.468
TER
ATOM 158 O WAT 49 17.613 20.016 23.257
ATOM 159 H1 WAT 49 17.328 19.652 24.094
ATOM 160 H2 WAT 49 17.551 19.284 22.643
TER
ATOM 161 O WAT 50 22.539 24.313 29.446
ATOM 162 H1 WAT 50 22.235 25.192 29.671
ATOM 163 H2 WAT 50 23.493 24.373 29.481
TER
ATOM 164 O WAT 51 21.067 28.519 20.042
ATOM 165 H1 WAT 51 20.293 27.979 19.882
ATOM 166 H2 WAT 51 21.796 28.000 19.704
TER
ATOM 167 O WAT 52 27.287 18.909 19.978
ATOM 168 H1 WAT 52 26.473 18.411 19.902
ATOM 169 H2 WAT 52 27.093 19.749 19.562
TER
ATOM 170 O WAT 53 30.002 23.281 18.274
ATOM 171 H1 WAT 53 30.890 23.593 18.099
ATOM 172 H2 WAT 53 29.972 22.408 17.882
TER
ATOM 173 O WAT 54 21.111 28.187 23.680
ATOM 174 H1 WAT 54 21.629 27.384 23.626
ATOM 175 H2 WAT 54 20.659 28.125 24.522
TER
ATOM 176 O WAT 55 25.998 29.454 18.953
ATOM 177 H1 WAT 55 26.339 30.198 18.457
ATOM 178 H2 WAT 55 25.169 29.767 19.315
TER
ATOM 179 O WAT 56 28.880 28.775 24.318
ATOM 180 H1 WAT 56 29.233 28.178 23.658
ATOM 181 H2 WAT 56 27.997 28.450 24.488
TER
ATOM 182 O WAT 57 24.967 29.535 21.725
ATOM 183 H1 WAT 57 25.654 30.082 22.105
ATOM 184 H2 WAT 57 24.180 30.079 21.760
TER
ATOM 185 O WAT 58 17.106 25.152 17.216
ATOM 186 H1 WAT 58 17.975 25.435 17.500
ATOM 187 H2 WAT 58 16.615 25.966 17.101
TER
ATOM 188 O WAT 59 24.269 26.540 21.337
ATOM 189 H1 WAT 59 24.726 27.350 21.563
ATOM 190 H2 WAT 59 23.918 26.222 22.169
TER
ATOM 191 O WAT 60 20.171 16.883 21.809
ATOM 192 H1 WAT 60 20.042 16.875 22.758
ATOM 193 H2 WAT 60 19.347 17.222 21.458
TER
ATOM 194 O WAT 61 27.846 30.053 27.284
ATOM 195 H1 WAT 61 28.488 29.353 27.397
ATOM 196 H2 WAT 61 28.371 30.833 27.104
TER
ATOM 197 O WAT 62 19.091 26.970 19.344
ATOM 198 H1 WAT 62 18.483 27.709 19.354
ATOM 199 H2 WAT 62 19.566 27.059 18.518
TER
ATOM 200 O WAT 63 28.664 21.135 29.020
ATOM 201 H1 WAT 63 29.032 20.314 29.348
ATOM 202 H2 WAT 63 27.804 21.195 29.436
TER
ATOM 203 O WAT 64 23.999 22.369 21.245
ATOM 204 H1 WAT 64 23.290 22.838 21.686
ATOM 205 H2 WAT 64 24.283 21.711 21.879
TER
ATOM 206 O WAT 65 25.624 23.789 29.244
ATOM 207 H1 WAT 65 26.123 24.263 29.909
ATOM 208 H2 WAT 65 25.766 22.865 29.451
TER
ATOM 209 O WAT 66 28.030 19.094 22.684
ATOM 210 H1 WAT 66 27.907 19.113 21.735
ATOM 211 H2 WAT 66 28.979 19.142 22.804
TER
ATOM 212 O WAT 67 22.202 20.677 18.620
ATOM 213 H1 WAT 67 23.051 21.114 18.554
ATOM 214 H2 WAT 67 21.835 20.989 19.447
TER
ATOM 215 O WAT 68 21.101 26.931 17.093
ATOM 216 H1 WAT 68 21.867 26.819 17.656
ATOM 217 H2 WAT 68 21.179 26.234 16.441
TER
ATOM 218 O WAT 69 19.796 24.363 17.777
ATOM 219 H1 WAT 69 19.876 23.416 17.888
ATOM 220 H2 WAT 69 20.688 24.694 17.883
TER
ATOM 221 O WAT 70 24.225 28.906 16.567
ATOM 222 H1 WAT 70 24.120 28.291 17.293
ATOM 223 H2 WAT 70 24.058 28.383 15.783
TER
ATOM 224 O WAT 71 27.466 27.968 17.171
ATOM 225 H1 WAT 71 26.917 28.415 17.815
ATOM 226 H2 WAT 71 28.087 27.463 17.695
TER
ATOM 227 O WAT 72 23.133 26.927 19.068
ATOM 228 H1 WAT 72 23.555 26.761 19.911
ATOM 229 H2 WAT 72 23.258 26.117 18.573
TER
ATOM 230 O WAT 73 25.646 25.951 16.315
ATOM 231 H1 WAT 73 26.166 25.236 15.949
ATOM 232 H2 WAT 73 26.293 26.590 16.615
TER
ATOM 233 O WAT 74 24.549 18.430 28.987
ATOM 234 H1 WAT 74 24.101 18.453 28.142
ATOM 235 H2 WAT 74 23.916 18.032 29.584
TER
ATOM 236 O WAT 75 24.955 27.326 29.608
ATOM 237 H1 WAT 75 25.374 28.169 29.436
ATOM 238 H2 WAT 75 24.036 27.463 29.379
TER
ATOM 239 O WAT 76 29.630 25.611 29.568
ATOM 240 H1 WAT 76 29.104 26.135 28.965
ATOM 241 H2 WAT 76 29.973 26.244 30.199
TER
ATOM 242 O WAT 77 22.029 23.001 16.013
ATOM 243 H1 WAT 77 21.828 22.137 16.375
ATOM 244 H2 WAT 77 21.858 22.914 15.076
TER
ATOM 245 O WAT 78 29.508 17.811 18.542
ATOM 246 H1 WAT 78 29.788 16.968 18.898
ATOM 247 H2 WAT 78 28.734 18.044 19.056
TER
ATOM 248 O WAT 79 20.827 20.101 16.001
ATOM 249 H1 WAT 79 21.130 20.107 15.093
ATOM 250 H2 WAT 79 21.567 19.750 16.498
TER
ATOM 251 O WAT 80 24.046 19.044 16.987
ATOM 252 H1 WAT 80 23.698 18.366 16.407
ATOM 253 H2 WAT 80 24.247 18.583 17.801
TER
ATOM 254 O WAT 81 19.850 29.405 16.834
ATOM 255 H1 WAT 81 20.288 29.948 17.490
ATOM 256 H2 WAT 81 20.335 28.580 16.844
TER
ATOM 257 O WAT 82 21.661 30.525 21.946
ATOM 258 H1 WAT 82 21.361 30.401 22.847
ATOM 259 H2 WAT 82 21.555 29.665 21.538
TER
ATOM 260 O WAT 83 17.386 25.573 23.383
ATOM 261 H1 WAT 83 16.731 25.304 22.739
ATOM 262 H2 WAT 83 18.224 25.463 22.933
TER
ATOM 263 O WAT 84 30.335 20.367 17.605
ATOM 264 H1 WAT 84 30.754 20.180 16.765
ATOM 265 H2 WAT 84 30.029 19.515 17.915
TER
ATOM 266 O WAT 85 18.424 25.958 27.924
ATOM 267 H1 WAT 85 18.791 25.871 28.803
ATOM 268 H2 WAT 85 17.855 25.195 27.824
TER
ATOM 269 O WAT 86 16.600 22.783 19.326
ATOM 270 H1 WAT 86 15.697 23.046 19.151
ATOM 271 H2 WAT 86 17.084 23.054 18.546
TER
ATOM 272 O WAT 87 19.143 21.839 17.235
ATOM 273 H1 WAT 87 19.852 21.418 16.750
ATOM 274 H2 WAT 87 18.427 21.907 16.604
TER
ATOM 275 O WAT 88 18.479 17.144 26.178
ATOM 276 H1 WAT 88 19.127 16.594 25.737
ATOM 277 H2 WAT 88 18.900 17.398 26.999
TER
ATOM 278 O WAT 89 18.233 17.299 28.920
ATOM 279 H1 WAT 89 17.884 17.756 29.686
ATOM 280 H2 WAT 89 17.901 16.405 29.003
TER
ATOM 281 O WAT 90 29.123 16.711 28.408
ATOM 282 H1 WAT 90 28.249 17.044 28.206
ATOM 283 H2 WAT 90 29.014 16.238 29.234
TER
ATOM 284 O WAT 91 30.031 18.918 29.793
ATOM 285 H1 WAT 91 29.702 18.103 29.413
ATOM 286 H2 WAT 91 30.979 18.875 29.669
TER
ATOM 287 O WAT 92 26.871 17.628 27.348
ATOM 288 H1 WAT 92 26.088 18.102 27.627
ATOM 289 H2 WAT 92 26.577 16.723 27.239
TER
ATOM 290 O WAT 93 18.215 17.933 19.869
ATOM 291 H1 WAT 93 18.973 18.045 19.295
ATOM 292 H2 WAT 93 17.753 18.769 19.823
TER
ATOM 293 O WAT 94 24.756 20.046 22.859
ATOM 294 H1 WAT 94 23.944 19.672 22.519
ATOM 295 H2 WAT 94 25.260 19.291 23.161
TER
ATOM 296 O WAT 95 29.259 16.711 24.098
ATOM 297 H1 WAT 95 29.862 17.283 24.572
ATOM 298 H2 WAT 95 28.518 17.275 23.875
TER
ATOM 299 O WAT 96 20.587 18.459 18.409
ATOM 300 H1 WAT 96 21.117 17.672 18.280
ATOM 301 H2 WAT 96 21.220 19.138 18.643
TER
ATOM 302 O WAT 97 22.781 18.196 21.464
ATOM 303 H1 WAT 97 22.151 17.495 21.631
ATOM 304 H2 WAT 97 22.242 18.957 21.247
TER
ATOM 305 O WAT 98 28.414 24.909 4.841
ATOM 306 H1 WAT 98 28.334 23.995 4.570
ATOM 307 H2 WAT 98 28.001 25.406 4.135
TER
ATOM 308 O WAT 99 26.546 26.687 6.721
ATOM 309 H1 WAT 99 25.770 26.207 7.011
ATOM 310 H2 WAT 99 27.197 26.008 6.547
TER
ATOM 311 O WAT 100 20.563 26.999 7.599
ATOM 312 H1 WAT 100 19.731 26.744 7.999
ATOM 313 H2 WAT 100 21.171 27.070 8.335
TER
ATOM 314 O WAT 101 16.935 24.560 7.267
ATOM 315 H1 WAT 101 17.507 23.792 7.268
ATOM 316 H2 WAT 101 16.935 24.859 6.358
TER
ATOM 317 O WAT 102 25.987 29.363 6.728
ATOM 318 H1 WAT 102 25.918 28.422 6.567
ATOM 319 H2 WAT 102 26.749 29.453 7.301
TER
ATOM 320 O WAT 103 18.178 19.968 9.054
ATOM 321 H1 WAT 103 17.998 19.071 9.334
ATOM 322 H2 WAT 103 17.776 20.516 9.729
TER
ATOM 323 O WAT 104 27.017 22.170 6.955
ATOM 324 H1 WAT 104 27.394 21.297 6.843
ATOM 325 H2 WAT 104 26.919 22.506 6.064
TER
ATOM 326 O WAT 105 21.148 20.543 2.417
ATOM 327 H1 WAT 105 21.255 21.443 2.724
ATOM 328 H2 WAT 105 20.237 20.494 2.127
TER
ATOM 329 O WAT 106 18.796 22.465 7.662
ATOM 330 H1 WAT 106 19.477 22.728 8.281
ATOM 331 H2 WAT 106 18.481 21.625 7.996
TER
ATOM 332 O WAT 107 22.989 23.511 6.750
ATOM 333 H1 WAT 107 23.496 24.009 7.390
ATOM 334 H2 WAT 107 23.520 22.735 6.574
TER
ATOM 335 O WAT 108 21.272 18.151 11.016
ATOM 336 H1 WAT 108 21.274 18.668 10.211
ATOM 337 H2 WAT 108 20.443 17.674 10.993
TER
ATOM 338 O WAT 109 27.659 28.263 2.515
ATOM 339 H1 WAT 109 27.041 28.728 1.951
ATOM 340 H2 WAT 109 28.172 28.956 2.932
TER
ATOM 341 O WAT 110 22.523 27.791 9.193
ATOM 342 H1 WAT 110 22.189 28.418 9.835
ATOM 343 H2 WAT 110 22.699 28.317 8.414
TER
ATOM 344 O WAT 111 20.954 19.862 9.023
ATOM 345 H1 WAT 111 21.295 20.706 8.728
ATOM 346 H2 WAT 111 20.015 20.011 9.140
TER
ATOM 347 O WAT 112 21.734 29.759 11.008
ATOM 348 H1 WAT 112 22.352 30.434 10.727
ATOM 349 H2 WAT 112 20.874 30.168 10.917
TER
ATOM 350 O WAT 113 24.637 17.350 5.347
ATOM 351 H1 WAT 113 24.944 16.795 4.631
ATOM 352 H2 WAT 113 23.707 17.485 5.165
TER
ATOM 353 O WAT 114 29.587 27.970 8.967
ATOM 354 H1 WAT 114 30.003 27.756 8.132
ATOM 355 H2 WAT 114 30.311 28.227 9.537
TER
ATOM 356 O WAT 115 27.025 25.415 2.084
ATOM 357 H1 WAT 115 26.098 25.349 2.312
ATOM 358 H2 WAT 115 27.177 26.353 1.969
TER
ATOM 359 O WAT 116 31.054 26.977 2.587
ATOM 360 H1 WAT 116 30.436 26.639 1.940
ATOM 361 H2 WAT 116 31.037 26.333 3.295
TER
ATOM 362 O WAT 117 30.497 23.156 10.004
ATOM 363 H1 WAT 117 30.084 23.981 10.258
ATOM 364 H2 WAT 117 29.765 22.570 9.811
TER
ATOM 365 O WAT 118 22.630 25.942 4.865
ATOM 366 H1 WAT 118 22.226 25.229 4.370
ATOM 367 H2 WAT 118 22.717 25.597 5.754
TER
ATOM 368 O WAT 119 23.098 29.628 7.029
ATOM 369 H1 WAT 119 22.801 29.023 6.350
ATOM 370 H2 WAT 119 24.048 29.666 6.918
TER
ATOM 371 O WAT 120 21.343 22.716 8.645
ATOM 372 H1 WAT 120 21.895 22.826 7.871
ATOM 373 H2 WAT 120 21.858 23.090 9.361
TER
ATOM 374 O WAT 121 22.190 29.367 13.680
ATOM 375 H1 WAT 121 21.293 29.591 13.928
ATOM 376 H2 WAT 121 22.216 29.490 12.731
TER
ATOM 377 O WAT 122 21.017 26.238 12.256
ATOM 378 H1 WAT 122 20.878 27.110 12.625
ATOM 379 H2 WAT 122 20.136 25.895 12.111
TER
ATOM 380 O WAT 123 19.331 24.836 2.366
ATOM 381 H1 WAT 123 19.211 25.562 1.754
ATOM 382 H2 WAT 123 19.021 24.067 1.889
TER
ATOM 383 O WAT 124 16.969 28.008 8.173
ATOM 384 H1 WAT 124 17.047 28.143 7.229
ATOM 385 H2 WAT 124 17.583 27.299 8.366
TER
ATOM 386 O WAT 125 18.214 29.708 4.584
ATOM 387 H1 WAT 125 17.807 29.849 3.729
ATOM 388 H2 WAT 125 19.105 29.424 4.381
TER
ATOM 389 O WAT 126 17.025 29.049 10.712
ATOM 390 H1 WAT 126 17.188 28.580 9.894
ATOM 391 H2 WAT 126 17.490 28.542 11.377
TER
ATOM 392 O WAT 127 21.797 18.180 5.749
ATOM 393 H1 WAT 127 21.354 18.961 5.417
ATOM 394 H2 WAT 127 22.356 18.503 6.456
TER
ATOM 395 O WAT 128 26.084 21.047 11.352
ATOM 396 H1 WAT 128 25.622 21.255 12.164
ATOM 397 H2 WAT 128 25.682 20.233 11.049
TER
ATOM 398 O WAT 129 31.085 22.267 12.482
ATOM 399 H1 WAT 129 30.234 21.968 12.803
ATOM 400 H2 WAT 129 30.925 22.512 11.570
TER
ATOM 401 O WAT 130 28.180 23.768 14.582
ATOM 402 H1 WAT 130 28.505 22.934 14.242
ATOM 403 H2 WAT 130 28.968 24.291 14.729
TER
ATOM 404 O WAT 131 23.835 18.724 7.607
ATOM 405 H1 WAT 131 24.132 19.631 7.527
ATOM 406 H2 WAT 131 24.383 18.236 6.993
TER
ATOM 407 O WAT 132 21.589 23.303 3.477
ATOM 408 H1 WAT 132 21.363 23.087 4.381
ATOM 409 H2 WAT 132 20.808 23.736 3.131
TER
ATOM 410 O WAT 133 28.818 23.309 2.076
ATOM 411 H1 WAT 133 28.219 24.033 1.892
ATOM 412 H2 WAT 133 29.366 23.247 1.293
TER
ATOM 413 O WAT 134 24.028 24.202 14.143
ATOM 414 H1 WAT 134 23.933 23.261 13.993
ATOM 415 H2 WAT 134 24.872 24.423 13.747
TER
ATOM 416 O WAT 135 27.425 21.946 4.106
ATOM 417 H1 WAT 135 27.818 22.263 3.293
ATOM 418 H2 WAT 135 27.787 21.067 4.220
TER
ATOM 419 O WAT 136 19.160 20.613 12.296
ATOM 420 H1 WAT 136 18.766 21.461 12.503
ATOM 421 H2 WAT 136 18.471 19.976 12.487
TER
ATOM 422 O WAT 137 25.734 20.697 15.366
ATOM 423 H1 WAT 137 25.044 20.504 16.000
ATOM 424 H2 WAT 137 26.477 20.980 15.898
TER
ATOM 425 O WAT 138 16.461 18.536 6.329
ATOM 426 H1 WAT 138 16.173 19.106 7.042
ATOM 427 H2 WAT 138 17.206 18.056 6.692
TER
ATOM 428 O WAT 139 28.010 24.536 8.201
ATOM 429 H1 WAT 139 27.278 25.045 8.550
ATOM 430 H2 WAT 139 27.613 23.719 7.900
TER
ATOM 431 O WAT 140 24.448 21.212 6.606
ATOM 432 H1 WAT 140 24.452 20.771 5.757
ATOM 433 H2 WAT 140 25.343 21.534 6.714
TER
ATOM 434 O WAT 141 20.298 21.094 5.566
ATOM 435 H1 WAT 141 19.958 21.572 6.322
ATOM 436 H2 WAT 141 19.536 20.641 5.206
TER
ATOM 437 O WAT 142 28.473 19.990 7.613
ATOM 438 H1 WAT 142 28.490 20.441 8.458
ATOM 439 H2 WAT 142 28.224 19.090 7.827
TER
ATOM 440 O WAT 143 18.599 28.424 12.872
ATOM 441 H1 WAT 143 18.215 27.784 13.470
ATOM 442 H2 WAT 143 18.910 29.128 13.442
TER
ATOM 443 O WAT 144 24.749 25.272 8.353
ATOM 444 H1 WAT 144 25.116 24.798 9.099
ATOM 445 H2 WAT 144 24.559 26.146 8.694
TER
ATOM 446 O WAT 145 17.613 20.016 4.482
ATOM 447 H1 WAT 145 17.328 19.652 5.320
ATOM 448 H2 WAT 145 17.551 19.284 3.869
TER
ATOM 449 O WAT 146 22.539 24.313 10.671
ATOM 450 H1 WAT 146 22.235 25.192 10.896
ATOM 451 H2 WAT 146 23.493 24.373 10.707
TER
ATOM 452 O WAT 147 27.208 27.586 12.948
ATOM 453 H1 WAT 147 27.141 26.666 12.693
ATOM 454 H2 WAT 147 26.578 27.684 13.662
TER
ATOM 455 O WAT 148 21.111 28.187 4.906
ATOM 456 H1 WAT 148 21.629 27.384 4.852
ATOM 457 H2 WAT 148 20.659 28.125 5.748
TER
ATOM 458 O WAT 149 18.595 25.153 11.818
ATOM 459 H1 WAT 149 18.237 25.818 12.406
ATOM 460 H2 WAT 149 18.301 24.321 12.190
TER
ATOM 461 O WAT 150 21.796 25.612 14.702
ATOM 462 H1 WAT 150 21.497 25.757 13.805
ATOM 463 H2 WAT 150 22.568 25.052 14.610
TER
ATOM 464 O WAT 151 27.139 30.408 12.698
ATOM 465 H1 WAT 151 27.154 29.477 12.480
ATOM 466 H2 WAT 151 26.432 30.494 13.337
TER
ATOM 467 O WAT 152 28.880 28.775 5.543
ATOM 468 H1 WAT 152 29.233 28.178 4.883
ATOM 469 H2 WAT 152 27.997 28.450 5.714
TER
ATOM 470 O WAT 153 24.967 29.535 2.950
ATOM 471 H1 WAT 153 25.654 30.082 3.331
ATOM 472 H2 WAT 153 24.180 30.079 2.985
TER
ATOM 473 O WAT 154 24.269 26.540 2.563
ATOM 474 H1 WAT 154 24.726 27.350 2.789
ATOM 475 H2 WAT 154 23.918 26.222 3.395
TER
ATOM 476 O WAT 155 20.171 16.883 3.035
ATOM 477 H1 WAT 155 20.042 16.875 3.983
ATOM 478 H2 WAT 155 19.347 17.222 2.684
TER
ATOM 479 O WAT 156 27.846 30.053 8.510
ATOM 480 H1 WAT 156 28.488 29.353 8.623
ATOM 481 H2 WAT 156 28.371 30.833 8.329
TER
ATOM 482 O WAT 157 28.664 21.135 10.246
ATOM 483 H1 WAT 157 29.032 20.314 10.574
ATOM 484 H2 WAT 157 27.804 21.195 10.661
TER
ATOM 485 O WAT 158 23.999 22.369 2.470
ATOM 486 H1 WAT 158 23.290 22.838 2.912
ATOM 487 H2 WAT 158 24.283 21.711 3.105
TER
ATOM 488 O WAT 159 25.624 23.789 10.470
ATOM 489 H1 WAT 159 26.123 24.263 11.135
ATOM 490 H2 WAT 159 25.766 22.865 10.677
TER
ATOM 491 O WAT 160 28.030 19.094 3.910
ATOM 492 H1 WAT 160 27.907 19.113 2.961
ATOM 493 H2 WAT 160 28.979 19.142 4.030
TER
ATOM 494 O WAT 161 28.440 29.805 15.242
ATOM 495 H1 WAT 161 27.833 29.828 14.501
ATOM 496 H2 WAT 161 28.135 29.074 15.779
TER
ATOM 497 O WAT 162 17.323 26.185 14.238
ATOM 498 H1 WAT 162 17.827 25.605 14.810
ATOM 499 H2 WAT 162 16.584 26.469 14.776
TER
ATOM 500 O WAT 163 24.377 27.592 13.771
ATOM 501 H1 WAT 163 23.611 28.160 13.687
ATOM 502 H2 WAT 163 24.558 27.299 12.878
TER
ATOM 503 O WAT 164 19.355 24.328 15.133
ATOM 504 H1 WAT 164 19.396 24.029 16.041
ATOM 505 H2 WAT 164 20.210 24.728 14.974
TER
ATOM 506 O WAT 165 21.296 22.907 13.100
ATOM 507 H1 WAT 165 20.765 22.416 12.473
ATOM 508 H2 WAT 165 21.965 23.335 12.566
TER
ATOM 509 O WAT 166 30.194 27.374 12.864
ATOM 510 H1 WAT 166 30.608 27.528 13.714
ATOM 511 H2 WAT 166 29.259 27.499 13.027
TER
ATOM 512 O WAT 167 21.783 19.873 13.180
ATOM 513 H1 WAT 167 21.689 19.255 12.455
ATOM 514 H2 WAT 167 21.203 20.600 12.953
TER
ATOM 515 O WAT 168 24.549 18.430 10.213
ATOM 516 H1 WAT 168 24.101 18.453 9.367
ATOM 517 H2 WAT 168 23.916 18.032 10.810
TER
ATOM 518 O WAT 169 24.955 27.326 10.834
ATOM 519 H1 WAT 169 25.374 28.169 10.662
ATOM 520 H2 WAT 169 24.036 27.463 10.605
TER
ATOM 521 O WAT 170 27.292 25.057 12.218
ATOM 522 H1 WAT 170 27.411 24.462 12.957
ATOM 523 H2 WAT 170 28.151 25.094 11.798
TER
ATOM 524 O WAT 171 29.630 25.611 10.794
ATOM 525 H1 WAT 171 29.104 26.135 10.191
ATOM 526 H2 WAT 171 29.973 26.244 11.425
TER
ATOM 527 O WAT 172 24.058 21.600 13.475
ATOM 528 H1 WAT 172 24.648 21.291 14.163
ATOM 529 H2 WAT 172 23.240 21.128 13.631
TER
ATOM 530 O WAT 173 28.878 21.216 13.709
ATOM 531 H1 WAT 173 28.189 20.554 13.644
ATOM 532 H2 WAT 173 29.598 20.770 14.154
TER
ATOM 533 O WAT 174 21.661 30.525 3.172
ATOM 534 H1 WAT 174 21.361 30.401 4.072
ATOM 535 H2 WAT 174 21.555 29.665 2.764
TER
ATOM 536 O WAT 175 17.386 25.573 4.609
ATOM 537 H1 WAT 175 16.731 25.304 3.965
ATOM 538 H2 WAT 175 18.224 25.463 4.159
TER
ATOM 539 O WAT 176 18.424 25.958 9.149
ATOM 540 H1 WAT 176 18.791 25.871 10.029
ATOM 541 H2 WAT 176 17.855 25.195 9.050
TER
ATOM 542 O WAT 177 17.975 22.869 13.055
ATOM 543 H1 WAT 177 17.081 22.836 13.394
ATOM 544 H2 WAT 177 18.515 23.068 13.820
TER
ATOM 545 O WAT 178 18.479 17.144 7.403
ATOM 546 H1 WAT 178 19.127 16.594 6.963
ATOM 547 H2 WAT 178 18.900 17.398 8.225
TER
ATOM 548 O WAT 179 18.233 17.299 10.146
ATOM 549 H1 WAT 179 17.884 17.756 10.912
ATOM 550 H2 WAT 179 17.901 16.405 10.228
TER
ATOM 551 O WAT 180 25.745 18.491 13.668
ATOM 552 H1 WAT 180 25.684 19.083 14.417
ATOM 553 H2 WAT 180 26.685 18.383 13.523
TER
ATOM 554 O WAT 181 28.383 18.148 13.307
ATOM 555 H1 WAT 181 28.997 18.465 12.645
ATOM 556 H2 WAT 181 28.928 17.662 13.927
TER
ATOM 557 O WAT 182 29.123 16.711 9.634
ATOM 558 H1 WAT 182 28.249 17.044 9.431
ATOM 559 H2 WAT 182 29.014 16.238 10.459
TER
ATOM 560 O WAT 183 30.031 18.918 11.018
ATOM 561 H1 WAT 183 29.702 18.103 10.638
ATOM 562 H2 WAT 183 30.979 18.875 10.895
TER
ATOM 563 O WAT 184 26.871 17.628 8.573
ATOM 564 H1 WAT 184 26.088 18.102 8.853
ATOM 565 H2 WAT 184 26.577 16.723 8.465
TER
ATOM 566 O WAT 185 24.756 20.046 4.085
ATOM 567 H1 WAT 185 23.944 19.672 3.745
ATOM 568 H2 WAT 185 25.260 19.291 4.387
TER
ATOM 569 O WAT 186 29.259 16.711 5.323
ATOM 570 H1 WAT 186 29.862 17.283 5.798
ATOM 571 H2 WAT 186 28.518 17.275 5.101
TER
ATOM 572 O WAT 187 22.781 18.196 2.689
ATOM 573 H1 WAT 187 22.151 17.495 2.856
ATOM 574 H2 WAT 187 22.242 18.957 2.473
TER
ATOM 575 O WAT 188 22.907 17.475 15.125
ATOM 576 H1 WAT 188 22.625 17.978 14.361
ATOM 577 H2 WAT 188 23.289 16.677 14.759
TER
ATOM 578 O WAT 189 29.508 16.890 15.703
ATOM 579 H1 WAT 189 29.395 17.210 16.598
ATOM 580 H2 WAT 189 30.325 17.291 15.406
TER
ATOM 581 O WAT 190 28.414 6.135 23.615
ATOM 582 H1 WAT 190 28.334 5.221 23.344
ATOM 583 H2 WAT 190 28.001 6.632 22.909
TER
ATOM 584 O WAT 191 26.546 7.913 25.496
ATOM 585 H1 WAT 191 25.770 7.433 25.786
ATOM 586 H2 WAT 191 27.197 7.234 25.321
TER
ATOM 587 O WAT 192 20.563 8.225 26.373
ATOM 588 H1 WAT 192 19.731 7.970 26.773
ATOM 589 H2 WAT 192 21.171 8.296 27.109
TER
ATOM 590 O WAT 193 20.543 12.259 26.569
ATOM 591 H1 WAT 193 20.845 11.369 26.390
ATOM 592 H2 WAT 193 21.287 12.816 26.341
TER
ATOM 593 O WAT 194 18.972 3.185 20.158
ATOM 594 H1 WAT 194 18.083 3.527 20.056
ATOM 595 H2 WAT 194 19.256 2.985 19.266
TER
ATOM 596 O WAT 195 16.935 5.786 26.042
ATOM 597 H1 WAT 195 17.507 5.018 26.042
ATOM 598 H2 WAT 195 16.935 6.085 25.132
TER
ATOM 599 O WAT 196 26.793 14.605 23.896
ATOM 600 H1 WAT 196 26.174 15.061 23.326
ATOM 601 H2 WAT 196 27.648 14.760 23.495
TER
ATOM 602 O WAT 197 25.987 10.589 25.503
ATOM 603 H1 WAT 197 25.918 9.648 25.342
ATOM 604 H2 WAT 197 26.749 10.679 26.075
TER
ATOM 605 O WAT 198 27.017 3.396 25.730
ATOM 606 H1 WAT 198 27.394 2.523 25.617
ATOM 607 H2 WAT 198 26.919 3.732 24.839
TER
ATOM 608 O WAT 199 21.148 1.768 21.191
ATOM 609 H1 WAT 199 21.255 2.669 21.498
ATOM 610 H2 WAT 199 20.237 1.720 20.901
TER
ATOM 611 O WAT 200 18.796 3.690 26.437
ATOM 612 H1 WAT 200 19.477 3.954 27.055
ATOM 613 H2 WAT 200 18.481 2.850 26.771
TER
ATOM 614 O WAT 201 22.989 4.737 25.524
ATOM 615 H1 WAT 201 23.496 5.235 26.165
ATOM 616 H2 WAT 201 23.520 3.960 25.348
TER
ATOM 617 O WAT 202 27.659 9.489 21.289
ATOM 618 H1 WAT 202 27.041 9.954 20.726
ATOM 619 H2 WAT 202 28.172 10.181 21.706
TER
ATOM 620 O WAT 203 22.523 9.016 27.968
ATOM 621 H1 WAT 203 22.189 9.643 28.610
ATOM 622 H2 WAT 203 22.699 9.542 27.188
TER
ATOM 623 O WAT 204 21.734 10.984 29.783
ATOM 624 H1 WAT 204 22.352 11.659 29.501
ATOM 625 H2 WAT 204 20.874 11.393 29.691
TER
ATOM 626 O WAT 205 30.188 14.293 26.413
ATOM 627 H1 WAT 205 30.201 13.889 25.545
ATOM 628 H2 WAT 205 29.636 15.067 26.309
TER
ATOM 629 O WAT 206 29.587 9.196 27.741
ATOM 630 H1 WAT 206 30.003 8.982 26.906
ATOM 631 H2 WAT 206 30.311 9.453 28.312
TER
ATOM 632 O WAT 207 27.025 6.641 20.858
ATOM 633 H1 WAT 207 26.098 6.575 21.087
ATOM 634 H2 WAT 207 27.177 7.579 20.743
TER
ATOM 635 O WAT 208 27.012 2.913 17.855
ATOM 636 H1 WAT 208 26.072 3.074 17.940
ATOM 637 H2 WAT 208 27.330 3.631 17.308
TER
ATOM 638 O WAT 209 31.054 8.203 21.361
ATOM 639 H1 WAT 209 30.436 7.865 20.714
ATOM 640 H2 WAT 209 31.037 7.559 22.069
TER
ATOM 641 O WAT 210 30.497 4.381 28.778
ATOM 642 H1 WAT 210 30.084 5.207 29.032
ATOM 643 H2 WAT 210 29.765 3.796 28.586
TER
ATOM 644 O WAT 211 22.630 7.167 23.640
ATOM 645 H1 WAT 211 22.226 6.455 23.144
ATOM 646 H2 WAT 211 22.717 6.823 24.529
TER
ATOM 647 O WAT 212 23.098 10.854 25.804
ATOM 648 H1 WAT 212 22.801 10.249 25.125
ATOM 649 H2 WAT 212 24.048 10.892 25.693
TER
ATOM 650 O WAT 213 21.343 3.942 27.420
ATOM 651 H1 WAT 213 21.895 4.051 26.645
ATOM 652 H2 WAT 213 21.858 4.315 28.135
TER
ATOM 653 O WAT 214 29.231 7.442 18.369
ATOM 654 H1 WAT 214 29.670 6.604 18.222
ATOM 655 H2 WAT 214 29.944 8.075 18.455
TER
ATOM 656 O WAT 215 27.340 12.381 22.337
ATOM 657 H1 WAT 215 27.780 13.124 21.922
ATOM 658 H2 WAT 215 27.279 12.624 23.261
TER
ATOM 659 O WAT 216 19.331 6.062 21.140
ATOM 660 H1 WAT 216 19.211 6.788 20.529
ATOM 661 H2 WAT 216 19.021 5.292 20.663
TER
ATOM 662 O WAT 217 16.969 9.233 26.947
ATOM 663 H1 WAT 217 17.047 9.368 26.003
ATOM 664 H2 WAT 217 17.583 8.525 27.140
TER
ATOM 665 O WAT 218 18.214 10.933 23.358
ATOM 666 H1 WAT 218 17.807 11.075 22.503
ATOM 667 H2 WAT 218 19.105 10.649 23.155
TER
ATOM 668 O WAT 219 30.007 15.368 19.693
ATOM 669 H1 WAT 219 29.848 15.078 20.591
ATOM 670 H2 WAT 219 29.842 14.592 19.158
TER
ATOM 671 O WAT 220 22.486 15.148 21.470
ATOM 672 H1 WAT 220 22.310 14.232 21.257
ATOM 673 H2 WAT 220 21.632 15.507 21.710
TER
ATOM 674 O WAT 221 29.710 12.877 18.253
ATOM 675 H1 WAT 221 29.017 12.875 17.593
ATOM 676 H2 WAT 221 30.452 12.453 17.822
TER
ATOM 677 O WAT 222 29.275 14.503 22.328
ATOM 678 H1 WAT 222 29.731 13.722 22.642
ATOM 679 H2 WAT 222 29.614 15.214 22.872
TER
ATOM 680 O WAT 223 17.025 10.275 29.487
ATOM 681 H1 WAT 223 17.188 9.805 28.669
ATOM 682 H2 WAT 223 17.490 9.767 30.152
TER
ATOM 683 O WAT 224 21.589 4.529 22.251
ATOM 684 H1 WAT 224 21.363 4.312 23.156
ATOM 685 H2 WAT 224 20.808 4.962 21.906
TER
ATOM 686 O WAT 225 28.818 4.535 20.850
ATOM 687 H1 WAT 225 28.219 5.259 20.666
ATOM 688 H2 WAT 225 29.366 4.473 20.068
TER
ATOM 689 O WAT 226 27.425 3.171 22.880
ATOM 690 H1 WAT 226 27.818 3.489 22.067
ATOM 691 H2 WAT 226 27.787 2.293 22.995
TER
ATOM 692 O WAT 227 16.648 3.704 16.314
ATOM 693 H1 WAT 227 16.566 4.647 16.455
ATOM 694 H2 WAT 227 16.297 3.561 15.435
TER
ATOM 695 O WAT 228 28.010 5.762 26.975
ATOM 696 H1 WAT 228 27.278 6.271 27.324
ATOM 697 H2 WAT 228 27.613 4.945 26.674
TER
ATOM 698 O WAT 229 24.448 2.437 25.381
ATOM 699 H1 WAT 229 24.452 1.996 24.531
ATOM 700 H2 WAT 229 25.343 2.759 25.488
TER
ATOM 701 O WAT 230 20.298 2.320 24.340
ATOM 702 H1 WAT 230 19.958 2.798 25.097
ATOM 703 H2 WAT 230 19.536 1.867 23.980
TER
ATOM 704 O WAT 231 24.510 3.439 18.371
ATOM 705 H1 WAT 231 24.631 3.397 19.320
ATOM 706 H2 WAT 231 24.125 4.301 18.216
TER
ATOM 707 O WAT 232 23.522 5.749 17.770
ATOM 708 H1 WAT 232 22.954 5.301 17.143
ATOM 709 H2 WAT 232 24.231 6.108 17.236
TER
ATOM 710 O WAT 233 24.749 6.498 27.127
ATOM 711 H1 WAT 233 25.116 6.023 27.873
ATOM 712 H2 WAT 233 24.559 7.372 27.468
TER
ATOM 713 O WAT 234 22.539 5.538 29.446
ATOM 714 H1 WAT 234 22.235 6.418 29.671
ATOM 715 H2 WAT 234 23.493 5.598 29.481
TER
ATOM 716 O WAT 235 21.067 9.745 20.042
ATOM 717 H1 WAT 235 20.293 9.204 19.882
ATOM 718 H2 WAT 235 21.796 9.225 19.704
TER
ATOM 719 O WAT 236 30.002 4.507 18.274
ATOM 720 H1 WAT 236 30.890 4.819 18.099
ATOM 721 H2 WAT 236 29.972 3.634 17.882
TER
ATOM 722 O WAT 237 21.111 9.413 23.680
ATOM 723 H1 WAT 237 21.629 8.609 23.626
ATOM 724 H2 WAT 237 20.659 9.351 24.522
TER
ATOM 725 O WAT 238 25.998 10.679 18.953
ATOM 726 H1 WAT 238 26.339 11.423 18.457
ATOM 727 H2 WAT 238 25.169 10.992 19.315
TER
ATOM 728 O WAT 239 28.880 10.001 24.318
ATOM 729 H1 WAT 239 29.233 9.404 23.658
ATOM 730 H2 WAT 239 27.997 9.675 24.488
TER
ATOM 731 O WAT 240 24.967 10.761 21.725
ATOM 732 H1 WAT 240 25.654 11.308 22.105
ATOM 733 H2 WAT 240 24.180 11.305 21.760
TER
ATOM 734 O WAT 241 17.106 6.378 17.216
ATOM 735 H1 WAT 241 17.975 6.660 17.500
ATOM 736 H2 WAT 241 16.615 7.191 17.101
TER
ATOM 737 O WAT 242 24.269 7.765 21.337
ATOM 738 H1 WAT 242 24.726 8.576 21.563
ATOM 739 H2 WAT 242 23.918 7.447 22.169
TER
ATOM 740 O WAT 243 26.573 13.276 28.566
ATOM 741 H1 WAT 243 27.217 13.482 29.244
ATOM 742 H2 WAT 243 26.936 12.515 28.113
TER
ATOM 743 O WAT 244 27.846 11.279 27.284
ATOM 744 H1 WAT 244 28.488 10.578 27.397
ATOM 745 H2 WAT 244 28.371 12.059 27.104
TER
ATOM 746 O WAT 245 23.490 12.974 18.600
ATOM 747 H1 WAT 245 23.481 13.707 17.984
ATOM 748 H2 WAT 245 22.570 12.727 18.692
TER
ATOM 749 O WAT 246 19.091 8.195 19.344
ATOM 750 H1 WAT 246 18.483 8.935 19.354
ATOM 751 H2 WAT 246 19.566 8.285 18.518
TER
ATOM 752 O WAT 247 28.664 2.360 29.020
ATOM 753 H1 WAT 247 29.032 1.540 29.348
ATOM 754 H2 WAT 247 27.804 2.420 29.436
TER
ATOM 755 O WAT 248 26.476 13.037 17.262
ATOM 756 H1 WAT 248 26.577 12.833 16.333
ATOM 757 H2 WAT 248 25.576 12.782 17.467
TER
ATOM 758 O WAT 249 23.999 3.595 21.245
ATOM 759 H1 WAT 249 23.290 4.063 21.686
ATOM 760 H2 WAT 249 24.283 2.937 21.879
TER
ATOM 761 O WAT 250 25.624 5.014 29.244
ATOM 762 H1 WAT 250 26.123 5.489 29.909
ATOM 763 H2 WAT 250 25.766 4.091 29.451
TER
ATOM 764 O WAT 251 25.118 15.555 21.957
ATOM 765 H1 WAT 251 25.372 15.517 21.035
ATOM 766 H2 WAT 251 24.169 15.429 21.950
TER
ATOM 767 O WAT 252 22.202 1.903 18.620
ATOM 768 H1 WAT 252 23.051 2.340 18.554
ATOM 769 H2 WAT 252 21.835 2.215 19.447
TER
ATOM 770 O WAT 253 21.101 8.156 17.093
ATOM 771 H1 WAT 253 21.867 8.044 17.656
ATOM 772 H2 WAT 253 21.179 7.460 16.441
TER
ATOM 773 O WAT 254 19.796 5.589 17.777
ATOM 774 H1 WAT 254 19.876 4.642 17.888
ATOM 775 H2 WAT 254 20.688 5.920 17.883
TER
ATOM 776 O WAT 255 20.597 15.738 24.880
ATOM 777 H1 WAT 255 21.334 15.190 25.151
ATOM 778 H2 WAT 255 20.981 16.604 24.741
TER
ATOM 779 O WAT 256 17.482 11.806 20.754
ATOM 780 H1 WAT 256 16.556 12.048 20.745
ATOM 781 H2 WAT 256 17.947 12.633 20.633
TER
ATOM 782 O WAT 257 23.708 14.911 16.703
ATOM 783 H1 WAT 257 24.500 15.200 16.251
ATOM 784 H2 WAT 257 23.188 14.481 16.024
TER
ATOM 785 O WAT 258 24.225 10.132 16.567
ATOM 786 H1 WAT 258 24.120 9.517 17.293
ATOM 787 H2 WAT 258 24.058 9.608 15.783
TER
ATOM 788 O WAT 259 27.466 9.194 17.171
ATOM 789 H1 WAT 259 26.917 9.641 17.815
ATOM 790 H2 WAT 259 28.087 8.689 17.695
TER
ATOM 791 O WAT 260 23.133 8.153 19.068
ATOM 792 H1 WAT 260 23.555 7.987 19.911
ATOM 793 H2 WAT 260 23.258 7.343 18.573
TER
ATOM 794 O WAT 261 25.646 7.177 16.315
ATOM 795 H1 WAT 261 26.166 6.462 15.949
ATOM 796 H2 WAT 261 26.293 7.815 16.615
TER
ATOM 797 O WAT 262 24.955 8.551 29.608
ATOM 798 H1 WAT 262 25.374 9.395 29.436
ATOM 799 H2 WAT 262 24.036 8.689 29.379
TER
ATOM 800 O WAT 263 29.630 6.837 29.568
ATOM 801 H1 WAT 263 29.104 7.361 28.965
ATOM 802 H2 WAT 263 29.973 7.470 30.199
TER
ATOM 803 O WAT 264 22.029 4.226 16.013
ATOM 804 H1 WAT 264 21.828 3.363 16.375
ATOM 805 H2 WAT 264 21.858 4.139 15.076
TER
ATOM 806 O WAT 265 26.211 15.258 18.605
ATOM 807 H1 WAT 265 27.106 15.596 18.627
ATOM 808 H2 WAT 265 26.242 14.536 17.978
TER
ATOM 809 O WAT 266 19.850 10.630 16.834
ATOM 810 H1 WAT 266 20.288 11.173 17.490
ATOM 811 H2 WAT 266 20.335 9.805 16.844
TER
ATOM 812 O WAT 267 17.065 13.419 24.286
ATOM 813 H1 WAT 267 17.395 12.551 24.054
ATOM 814 H2 WAT 267 17.494 13.625 25.117
TER
ATOM 815 O WAT 268 21.661 11.750 21.946
ATOM 816 H1 WAT 268 21.361 11.627 22.847
ATOM 817 H2 WAT 268 21.555 10.891 21.538
TER
ATOM 818 O WAT 269 17.554 14.286 27.024
ATOM 819 H1 WAT 269 17.117 14.467 27.857
ATOM 820 H2 WAT 269 18.122 15.044 26.883
TER
ATOM 821 O WAT 270 17.386 6.798 23.383
ATOM 822 H1 WAT 270 16.731 6.530 22.739
ATOM 823 H2 WAT 270 18.224 6.689 22.933
TER
ATOM 824 O WAT 271 18.424 7.184 27.924
ATOM 825 H1 WAT 271 18.791 7.096 28.803
ATOM 826 H2 WAT 271 17.855 6.420 27.824
TER
ATOM 827 O WAT 272 16.600 4.008 19.326
ATOM 828 H1 WAT 272 15.697 4.271 19.151
ATOM 829 H2 WAT 272 17.084 4.279 18.546
TER
ATOM 830 O WAT 273 19.143 3.065 17.235
ATOM 831 H1 WAT 273 19.852 2.643 16.750
ATOM 832 H2 WAT 273 18.427 3.132 16.604
TER
ATOM 833 O WAT 274 23.540 13.253 28.687
ATOM 834 H1 WAT 274 23.299 13.520 27.800
ATOM 835 H2 WAT 274 24.480 13.424 28.742
TER
ATOM 836 O WAT 275 19.309 12.009 29.156
ATOM 837 H1 WAT 275 18.583 11.390 29.089
ATOM 838 H2 WAT 275 19.370 12.403 28.286
TER
ATOM 839 O WAT 276 22.914 14.224 25.941
ATOM 840 H1 WAT 276 23.430 13.612 25.416
ATOM 841 H2 WAT 276 23.563 14.726 26.432
TER
ATOM 842 O WAT 277 25.653 15.114 26.768
ATOM 843 H1 WAT 277 25.941 14.860 25.891
ATOM 844 H2 WAT 277 26.166 14.562 27.359
TER
ATOM 845 O WAT 278 17.592 15.326 22.366
ATOM 846 H1 WAT 278 17.424 14.694 23.064
ATOM 847 H2 WAT 278 16.726 15.532 22.015
TER
ATOM 848 O WAT 279 19.198 14.020 19.811
ATOM 849 H1 WAT 279 18.673 14.401 19.107
ATOM 850 H2 WAT 279 19.123 14.645 20.532
TER
ATOM 851 O WAT 280 21.798 15.968 18.686
ATOM 852 H1 WAT 280 22.530 15.684 18.138
ATOM 853 H2 WAT 280 22.057 15.729 19.576
TER
ATOM 854 O WAT 281 20.959 12.085 18.690
ATOM 855 H1 WAT 281 20.330 12.553 19.239
ATOM 856 H2 WAT 281 21.074 11.239 19.125
TER
ATOM 857 O WAT 282 28.414 6.135 4.841
ATOM 858 H1 WAT 282 28.334 5.221 4.570
ATOM 859 H2 WAT 282 28.001 6.632 4.135
TER
ATOM 860 O WAT 283 26.546 7.913 6.721
ATOM 861 H1 WAT 283 25.770 7.433 7.011
ATOM 862 H2 WAT 283 27.197 7.234 6.547
TER
ATOM 863 O WAT 284 20.563 8.225 7.599
ATOM 864 H1 WAT 284 19.731 7.970 7.999
ATOM 865 H2 WAT 284 21.171 8.296 8.335
TER
ATOM 866 O WAT 285 20.543 12.259 7.795
ATOM 867 H1 WAT 285 20.845 11.369 7.616
ATOM 868 H2 WAT 285 21.287 12.816 7.567
TER
ATOM 869 O WAT 286 16.935 5.786 7.267
ATOM 870 H1 WAT 286 17.507 5.018 7.268
ATOM 871 H2 WAT 286 16.935 6.085 6.358
TER
ATOM 872 O WAT 287 26.793 14.605 5.122
ATOM 873 H1 WAT 287 26.174 15.061 4.551
ATOM 874 H2 WAT 287 27.648 14.760 4.721
TER
ATOM 875 O WAT 288 25.987 10.589 6.728
ATOM 876 H1 WAT 288 25.918 9.648 6.567
ATOM 877 H2 WAT 288 26.749 10.679 7.301
TER
ATOM 878 O WAT 289 27.017 3.396 6.955
ATOM 879 H1 WAT 289 27.394 2.523 6.843
ATOM 880 H2 WAT 289 26.919 3.732 6.064
TER
ATOM 881 O WAT 290 21.148 1.768 2.417
ATOM 882 H1 WAT 290 21.255 2.669 2.724
ATOM 883 H2 WAT 290 20.237 1.720 2.127
TER
ATOM 884 O WAT 291 18.796 3.690 7.662
ATOM 885 H1 WAT 291 19.477 3.954 8.281
ATOM 886 H2 WAT 291 18.481 2.850 7.996
TER
ATOM 887 O WAT 292 22.989 4.737 6.750
ATOM 888 H1 WAT 292 23.496 5.235 7.390
ATOM 889 H2 WAT 292 23.520 3.960 6.574
TER
ATOM 890 O WAT 293 27.659 9.489 2.515
ATOM 891 H1 WAT 293 27.041 9.954 1.951
ATOM 892 H2 WAT 293 28.172 10.181 2.932
TER
ATOM 893 O WAT 294 22.523 9.016 9.193
ATOM 894 H1 WAT 294 22.189 9.643 9.835
ATOM 895 H2 WAT 294 22.699 9.542 8.414
TER
ATOM 896 O WAT 295 21.734 10.984 11.008
ATOM 897 H1 WAT 295 22.352 11.659 10.727
ATOM 898 H2 WAT 295 20.874 11.393 10.917
TER
ATOM 899 O WAT 296 30.188 14.293 7.638
ATOM 900 H1 WAT 296 30.201 13.889 6.770
ATOM 901 H2 WAT 296 29.636 15.067 7.534
TER
ATOM 902 O WAT 297 29.587 9.196 8.967
ATOM 903 H1 WAT 297 30.003 8.982 8.132
ATOM 904 H2 WAT 297 30.311 9.453 9.537
TER
ATOM 905 O WAT 298 27.025 6.641 2.084
ATOM 906 H1 WAT 298 26.098 6.575 2.312
ATOM 907 H2 WAT 298 27.177 7.579 1.969
TER
ATOM 908 O WAT 299 31.054 8.203 2.587
ATOM 909 H1 WAT 299 30.436 7.865 1.940
ATOM 910 H2 WAT 299 31.037 7.559 3.295
TER
ATOM 911 O WAT 300 30.497 4.381 10.004
ATOM 912 H1 WAT 300 30.084 5.207 10.258
ATOM 913 H2 WAT 300 29.765 3.796 9.811
TER
ATOM 914 O WAT 301 22.630 7.167 4.865
ATOM 915 H1 WAT 301 22.226 6.455 4.370
ATOM 916 H2 WAT 301 22.717 6.823 5.754
TER
ATOM 917 O WAT 302 23.098 10.854 7.029
ATOM 918 H1 WAT 302 22.801 10.249 6.350
ATOM 919 H2 WAT 302 24.048 10.892 6.918
TER
ATOM 920 O WAT 303 21.343 3.942 8.645
ATOM 921 H1 WAT 303 21.895 4.051 7.871
ATOM 922 H2 WAT 303 21.858 4.315 9.361
TER
ATOM 923 O WAT 304 22.190 10.592 13.680
ATOM 924 H1 WAT 304 21.293 10.816 13.928
ATOM 925 H2 WAT 304 22.216 10.716 12.731
TER
ATOM 926 O WAT 305 21.017 7.464 12.256
ATOM 927 H1 WAT 305 20.878 8.336 12.625
ATOM 928 H2 WAT 305 20.136 7.121 12.111
TER
ATOM 929 O WAT 306 27.340 12.381 3.562
ATOM 930 H1 WAT 306 27.780 13.124 3.148
ATOM 931 H2 WAT 306 27.279 12.624 4.486
TER
ATOM 932 O WAT 307 22.815 13.406 14.464
ATOM 933 H1 WAT 307 22.787 13.810 13.597
ATOM 934 H2 WAT 307 22.652 12.477 14.302
TER
ATOM 935 O WAT 308 19.331 6.062 2.366
ATOM 936 H1 WAT 308 19.211 6.788 1.754
ATOM 937 H2 WAT 308 19.021 5.292 1.889
TER
ATOM 938 O WAT 309 16.969 9.233 8.173
ATOM 939 H1 WAT 309 17.047 9.368 7.229
ATOM 940 H2 WAT 309 17.583 8.525 8.366
TER
ATOM 941 O WAT 310 18.214 10.933 4.584
ATOM 942 H1 WAT 310 17.807 11.075 3.729
ATOM 943 H2 WAT 310 19.105 10.649 4.381
TER
ATOM 944 O WAT 311 28.032 15.083 11.490
ATOM 945 H1 WAT 311 28.546 14.993 12.293
ATOM 946 H2 WAT 311 27.189 15.429 11.783
TER
ATOM 947 O WAT 312 22.486 15.148 2.696
ATOM 948 H1 WAT 312 22.310 14.232 2.483
ATOM 949 H2 WAT 312 21.632 15.507 2.936
TER
ATOM 950 O WAT 313 29.275 14.503 3.553
ATOM 951 H1 WAT 313 29.731 13.722 3.867
ATOM 952 H2 WAT 313 29.614 15.214 4.098
TER
ATOM 953 O WAT 314 17.025 10.275 10.712
ATOM 954 H1 WAT 314 17.188 9.805 9.894
ATOM 955 H2 WAT 314 17.490 9.767 11.377
TER
ATOM 956 O WAT 315 31.085 3.493 12.482
ATOM 957 H1 WAT 315 30.234 3.194 12.803
ATOM 958 H2 WAT 315 30.925 3.737 11.570
TER
ATOM 959 O WAT 316 28.180 4.993 14.582
ATOM 960 H1 WAT 316 28.505 4.160 14.242
ATOM 961 H2 WAT 316 28.968 5.516 14.729
TER
ATOM 962 O WAT 317 21.589 4.529 3.477
ATOM 963 H1 WAT 317 21.363 4.312 4.381
ATOM 964 H2 WAT 317 20.808 4.962 3.131
TER
ATOM 965 O WAT 318 28.818 4.535 2.076
ATOM 966 H1 WAT 318 28.219 5.259 1.892
ATOM 967 H2 WAT 318 29.366 4.473 1.293
TER
ATOM 968 O WAT 319 24.028 5.427 14.143
ATOM 969 H1 WAT 319 23.933 4.487 13.993
ATOM 970 H2 WAT 319 24.872 5.649 13.747
TER
ATOM 971 O WAT 320 27.425 3.171 4.106
ATOM 972 H1 WAT 320 27.818 3.489 3.293
ATOM 973 H2 WAT 320 27.787 2.293 4.220
TER
ATOM 974 O WAT 321 25.734 1.922 15.366
ATOM 975 H1 WAT 321 25.044 1.729 16.000
ATOM 976 H2 WAT 321 26.477 2.206 15.898
TER
ATOM 977 O WAT 322 28.010 5.762 8.201
ATOM 978 H1 WAT 322 27.278 6.271 8.550
ATOM 979 H2 WAT 322 27.613 4.945 7.900
TER
ATOM 980 O WAT 323 24.448 2.437 6.606
ATOM 981 H1 WAT 323 24.452 1.996 5.757
ATOM 982 H2 WAT 323 25.343 2.759 6.714
TER
ATOM 983 O WAT 324 20.298 2.320 5.566
ATOM 984 H1 WAT 324 19.958 2.798 6.322
ATOM 985 H2 WAT 324 19.536 1.867 5.206
TER
ATOM 986 O WAT 325 18.599 9.650 12.872
ATOM 987 H1 WAT 325 18.215 9.009 13.470
ATOM 988 H2 WAT 325 18.910 10.354 13.442
TER
ATOM 989 O WAT 326 24.749 6.498 8.353
ATOM 990 H1 WAT 326 25.116 6.023 9.099
ATOM 991 H2 WAT 326 24.559 7.372 8.694
TER
ATOM 992 O WAT 327 22.539 5.538 10.671
ATOM 993 H1 WAT 327 22.235 6.418 10.896
ATOM 994 H2 WAT 327 23.493 5.598 10.707
TER
ATOM 995 O WAT 328 27.208 8.812 12.948
ATOM 996 H1 WAT 328 27.141 7.892 12.693
ATOM 997 H2 WAT 328 26.578 8.910 13.662
TER
ATOM 998 O WAT 329 21.111 9.413 4.906
ATOM 999 H1 WAT 329 21.629 8.609 4.852
ATOM 1000 H2 WAT 329 20.659 9.351 5.748
TER
ATOM 1001 O WAT 330 18.595 6.379 11.818
ATOM 1002 H1 WAT 330 18.237 7.044 12.406
ATOM 1003 H2 WAT 330 18.301 5.547 12.190
TER
ATOM 1004 O WAT 331 21.796 6.837 14.702
ATOM 1005 H1 WAT 331 21.497 6.983 13.805
ATOM 1006 H2 WAT 331 22.568 6.278 14.610
TER
ATOM 1007 O WAT 332 27.139 11.634 12.698
ATOM 1008 H1 WAT 332 27.154 10.702 12.480
ATOM 1009 H2 WAT 332 26.432 11.720 13.337
TER
ATOM 1010 O WAT 333 28.880 10.001 5.543
ATOM 1011 H1 WAT 333 29.233 9.404 4.883
ATOM 1012 H2 WAT 333 27.997 9.675 5.714
TER
ATOM 1013 O WAT 334 24.967 10.761 2.950
ATOM 1014 H1 WAT 334 25.654 11.308 3.331
ATOM 1015 H2 WAT 334 24.180 11.305 2.985
TER
ATOM 1016 O WAT 335 24.269 7.765 2.563
ATOM 1017 H1 WAT 335 24.726 8.576 2.789
ATOM 1018 H2 WAT 335 23.918 7.447 3.395
TER
ATOM 1019 O WAT 336 26.573 13.276 9.792
ATOM 1020 H1 WAT 336 27.217 13.482 10.469
ATOM 1021 H2 WAT 336 26.936 12.515 9.339
TER
ATOM 1022 O WAT 337 27.846 11.279 8.510
ATOM 1023 H1 WAT 337 28.488 10.578 8.623
ATOM 1024 H2 WAT 337 28.371 12.059 8.329
TER
ATOM 1025 O WAT 338 29.620 12.079 11.713
ATOM 1026 H1 WAT 338 29.955 12.665 12.391
ATOM 1027 H2 WAT 338 28.700 11.948 11.943
TER
ATOM 1028 O WAT 339 25.449 12.128 14.882
ATOM 1029 H1 WAT 339 25.128 11.409 15.427
ATOM 1030 H2 WAT 339 24.774 12.803 14.956
TER
ATOM 1031 O WAT 340 28.664 2.360 10.246
ATOM 1032 H1 WAT 340 29.032 1.540 10.574
ATOM 1033 H2 WAT 340 27.804 2.420 10.661
TER
ATOM 1034 O WAT 341 23.999 3.595 2.470
ATOM 1035 H1 WAT 341 23.290 4.063 2.912
ATOM 1036 H2 WAT 341 24.283 2.937 3.105
TER
ATOM 1037 O WAT 342 25.624 5.014 10.470
ATOM 1038 H1 WAT 342 26.123 5.489 11.135
ATOM 1039 H2 WAT 342 25.766 4.091 10.677
TER
ATOM 1040 O WAT 343 25.118 15.555 3.183
ATOM 1041 H1 WAT 343 25.372 15.517 2.261
ATOM 1042 H2 WAT 343 24.169 15.429 3.176
TER
ATOM 1043 O WAT 344 20.597 15.738 6.106
ATOM 1044 H1 WAT 344 21.334 15.190 6.377
ATOM 1045 H2 WAT 344 20.981 16.604 5.966
TER
ATOM 1046 O WAT 345 17.482 11.806 1.980
ATOM 1047 H1 WAT 345 16.556 12.048 1.970
ATOM 1048 H2 WAT 345 17.947 12.633 1.858
TER
ATOM 1049 O WAT 346 28.440 11.031 15.242
ATOM 1050 H1 WAT 346 27.833 11.054 14.501
ATOM 1051 H2 WAT 346 28.135 10.299 15.779
TER
ATOM 1052 O WAT 347 29.870 14.759 13.853
ATOM 1053 H1 WAT 347 30.822 14.675 13.803
ATOM 1054 H2 WAT 347 29.722 15.423 14.526
TER
ATOM 1055 O WAT 348 17.323 7.410 14.238
ATOM 1056 H1 WAT 348 17.827 6.831 14.810
ATOM 1057 H2 WAT 348 16.584 7.694 14.776
TER
ATOM 1058 O WAT 349 24.377 8.817 13.771
ATOM 1059 H1 WAT 349 23.611 9.386 13.687
ATOM 1060 H2 WAT 349 24.558 8.525 12.878
TER
ATOM 1061 O WAT 350 19.355 5.553 15.133
ATOM 1062 H1 WAT 350 19.396 5.255 16.041
ATOM 1063 H2 WAT 350 20.210 5.954 14.974
TER
ATOM 1064 O WAT 351 21.296 4.132 13.100
ATOM 1065 H1 WAT 351 20.765 3.642 12.473
ATOM 1066 H2 WAT 351 21.965 4.561 12.566
TER
ATOM 1067 O WAT 352 30.194 8.599 12.864
ATOM 1068 H1 WAT 352 30.608 8.754 13.714
ATOM 1069 H2 WAT 352 29.259 8.725 13.027
TER
ATOM 1070 O WAT 353 24.955 8.551 10.834
ATOM 1071 H1 WAT 353 25.374 9.395 10.662
ATOM 1072 H2 WAT 353 24.036 8.689 10.605
TER
ATOM 1073 O WAT 354 27.292 6.283 12.218
ATOM 1074 H1 WAT 354 27.411 5.687 12.957
ATOM 1075 H2 WAT 354 28.151 6.320 11.798
TER
ATOM 1076 O WAT 355 29.630 6.837 10.794
ATOM 1077 H1 WAT 355 29.104 7.361 10.191
ATOM 1078 H2 WAT 355 29.973 7.470 11.425
TER
ATOM 1079 O WAT 356 22.806 14.857 11.950
ATOM 1080 H1 WAT 356 22.268 15.581 11.631
ATOM 1081 H2 WAT 356 23.059 14.380 11.160
TER
ATOM 1082 O WAT 357 24.058 2.825 13.475
ATOM 1083 H1 WAT 357 24.648 2.517 14.163
ATOM 1084 H2 WAT 357 23.240 2.353 13.631
TER
ATOM 1085 O WAT 358 28.878 2.442 13.709
ATOM 1086 H1 WAT 358 28.189 1.780 13.644
ATOM 1087 H2 WAT 358 29.598 1.996 14.154
TER
ATOM 1088 O WAT 359 25.662 16.092 12.208
ATOM 1089 H1 WAT 359 25.588 16.995 12.516
ATOM 1090 H2 WAT 359 24.760 15.773 12.181
TER
ATOM 1091 O WAT 360 17.065 13.419 5.512
ATOM 1092 H1 WAT 360 17.395 12.551 5.280
ATOM 1093 H2 WAT 360 17.494 13.625 6.342
TER
ATOM 1094 O WAT 361 21.661 11.750 3.172
ATOM 1095 H1 WAT 361 21.361 11.627 4.072
ATOM 1096 H2 WAT 361 21.555 10.891 2.764
TER
ATOM 1097 O WAT 362 17.554 14.286 8.250
ATOM 1098 H1 WAT 362 17.117 14.467 9.082
ATOM 1099 H2 WAT 362 18.122 15.044 8.108
TER
ATOM 1100 O WAT 363 17.386 6.798 4.609
ATOM 1101 H1 WAT 363 16.731 6.530 3.965
ATOM 1102 H2 WAT 363 18.224 6.689 4.159
TER
ATOM 1103 O WAT 364 18.424 7.184 9.149
ATOM 1104 H1 WAT 364 18.791 7.096 10.029
ATOM 1105 H2 WAT 364 17.855 6.420 9.050
TER
ATOM 1106 O WAT 365 17.975 4.095 13.055
ATOM 1107 H1 WAT 365 17.081 4.061 13.394
ATOM 1108 H2 WAT 365 18.515 4.293 13.820
TER
ATOM 1109 O WAT 366 19.839 11.697 14.311
ATOM 1110 H1 WAT 366 19.796 11.326 15.193
ATOM 1111 H2 WAT 366 19.970 12.635 14.451
TER
ATOM 1112 O WAT 367 23.540 13.253 9.912
ATOM 1113 H1 WAT 367 23.299 13.520 9.025
ATOM 1114 H2 WAT 367 24.480 13.424 9.967
TER
ATOM 1115 O WAT 368 19.678 14.643 11.431
ATOM 1116 H1 WAT 368 19.084 14.512 12.170
ATOM 1117 H2 WAT 368 19.670 13.807 10.965
TER
ATOM 1118 O WAT 369 19.309 12.009 10.382
ATOM 1119 H1 WAT 369 18.583 11.390 10.314
ATOM 1120 H2 WAT 369 19.370 12.403 9.512
TER
ATOM 1121 O WAT 370 22.914 14.224 7.167
ATOM 1122 H1 WAT 370 23.430 13.612 6.642
ATOM 1123 H2 WAT 370 23.563 14.726 7.658
TER
ATOM 1124 O WAT 371 25.653 15.114 7.994
ATOM 1125 H1 WAT 371 25.941 14.860 7.117
ATOM 1126 H2 WAT 371 26.166 14.562 8.584
TER
ATOM 1127 O WAT 372 17.592 15.326 3.592
ATOM 1128 H1 WAT 372 17.424 14.694 4.290
ATOM 1129 H2 WAT 372 16.726 15.532 3.241
TER
ATOM 1130 O WAT 373 25.720 16.036 15.360
ATOM 1131 H1 WAT 373 26.647 15.800 15.404
ATOM 1132 H2 WAT 373 25.705 16.863 14.879
TER
ATOM 1133 O WAT 374 9.640 24.909 23.615
ATOM 1134 H1 WAT 374 9.559 23.995 23.344
ATOM 1135 H2 WAT 374 9.226 25.406 22.909
TER
ATOM 1136 O WAT 375 7.772 26.687 25.496
ATOM 1137 H1 WAT 375 6.996 26.207 25.786
ATOM 1138 H2 WAT 375 8.423 26.008 25.321
TER
ATOM 1139 O WAT 376 11.792 31.093 24.276
ATOM 1140 H1 WAT 376 11.330 30.322 24.604
ATOM 1141 H2 WAT 376 12.605 31.120 24.781
TER
ATOM 1142 O WAT 377 7.212 29.363 25.503
ATOM 1143 H1 WAT 377 7.143 28.422 25.342
ATOM 1144 H2 WAT 377 7.974 29.453 26.075
TER
ATOM 1145 O WAT 378 8.243 22.170 25.730
ATOM 1146 H1 WAT 378 8.619 21.297 25.617
ATOM 1147 H2 WAT 378 8.145 22.506 24.839
TER
ATOM 1148 O WAT 379 2.374 20.543 21.191
ATOM 1149 H1 WAT 379 2.480 21.443 21.498
ATOM 1150 H2 WAT 379 1.463 20.494 20.901
TER
ATOM 1151 O WAT 380 12.025 19.665 22.663
ATOM 1152 H1 WAT 380 12.846 19.175 22.705
ATOM 1153 H2 WAT 380 12.059 20.255 23.416
TER
ATOM 1154 O WAT 381 4.214 23.511 25.524
ATOM 1155 H1 WAT 381 4.722 24.009 26.165
ATOM 1156 H2 WAT 381 4.746 22.735 25.348
TER
ATOM 1157 O WAT 382 16.315 21.682 29.227
ATOM 1158 H1 WAT 382 15.611 22.070 28.708
ATOM 1159 H2 WAT 382 16.581 22.377 29.829
TER
ATOM 1160 O WAT 383 2.498 18.151 29.790
ATOM 1161 H1 WAT 383 2.500 18.668 28.985
ATOM 1162 H2 WAT 383 1.668 17.674 29.767
TER
ATOM 1163 O WAT 384 8.885 28.263 21.289
ATOM 1164 H1 WAT 384 8.267 28.728 20.726
ATOM 1165 H2 WAT 384 9.397 28.956 21.706
TER
ATOM 1166 O WAT 385 3.748 27.791 27.968
ATOM 1167 H1 WAT 385 3.415 28.418 28.610
ATOM 1168 H2 WAT 385 3.925 28.317 27.188
TER
ATOM 1169 O WAT 386 12.262 21.605 25.435
ATOM 1170 H1 WAT 386 11.557 21.894 26.016
ATOM 1171 H2 WAT 386 12.623 22.415 25.075
TER
ATOM 1172 O WAT 387 2.960 29.759 29.783
ATOM 1173 H1 WAT 387 3.577 30.434 29.501
ATOM 1174 H2 WAT 387 2.099 30.168 29.691
TER
ATOM 1175 O WAT 388 15.330 21.051 25.826
ATOM 1176 H1 WAT 388 14.383 21.085 25.958
ATOM 1177 H2 WAT 388 15.655 21.865 26.211
TER
ATOM 1178 O WAT 389 5.862 17.350 24.122
ATOM 1179 H1 WAT 389 6.170 16.795 23.405
ATOM 1180 H2 WAT 389 4.932 17.485 23.939
TER
ATOM 1181 O WAT 390 12.708 29.789 21.502
ATOM 1182 H1 WAT 390 12.598 28.846 21.627
ATOM 1183 H2 WAT 390 12.705 30.150 22.388
TER
ATOM 1184 O WAT 391 10.812 27.970 27.741
ATOM 1185 H1 WAT 391 11.229 27.756 26.906
ATOM 1186 H2 WAT 391 11.536 28.227 28.312
TER
ATOM 1187 O WAT 392 8.250 25.415 20.858
ATOM 1188 H1 WAT 392 7.323 25.349 21.087
ATOM 1189 H2 WAT 392 8.403 26.353 20.743
TER
ATOM 1190 O WAT 393 8.237 21.687 17.855
ATOM 1191 H1 WAT 393 7.298 21.848 17.940
ATOM 1192 H2 WAT 393 8.556 22.406 17.308
TER
ATOM 1193 O WAT 394 14.758 26.369 27.832
ATOM 1194 H1 WAT 394 13.930 26.438 27.357
ATOM 1195 H2 WAT 394 15.354 26.954 27.364
TER
ATOM 1196 O WAT 395 12.280 26.977 21.361
ATOM 1197 H1 WAT 395 11.661 26.639 20.714
ATOM 1198 H2 WAT 395 12.262 26.333 22.069
TER
ATOM 1199 O WAT 396 11.723 23.156 28.778
ATOM 1200 H1 WAT 396 11.310 23.981 29.032
ATOM 1201 H2 WAT 396 10.990 22.570 28.586
TER
ATOM 1202 O WAT 397 3.856 25.942 23.640
ATOM 1203 H1 WAT 397 3.452 25.229 23.144
ATOM 1204 H2 WAT 397 3.942 25.597 24.529
TER
ATOM 1205 O WAT 398 4.324 29.628 25.804
ATOM 1206 H1 WAT 398 4.027 29.023 25.125
ATOM 1207 H2 WAT 398 5.274 29.666 25.693
TER
ATOM 1208 O WAT 399 2.569 22.716 27.420
ATOM 1209 H1 WAT 399 3.120 22.826 26.645
ATOM 1210 H2 WAT 399 3.083 23.090 28.135
TER
ATOM 1211 O WAT 400 10.456 26.216 18.369
ATOM 1212 H1 WAT 400 10.896 25.378 18.222
ATOM 1213 H2 WAT 400 11.169 26.849 18.455
TER
ATOM 1214 O WAT 401 3.023 18.180 24.523
ATOM 1215 H1 WAT 401 2.580 18.961 24.191
ATOM 1216 H2 WAT 401 3.581 18.503 25.230
TER
ATOM 1217 O WAT 402 6.139 17.801 19.403
ATOM 1218 H1 WAT 402 5.514 17.797 20.129
ATOM 1219 H2 WAT 402 6.052 16.934 19.007
TER
ATOM 1220 O WAT 403 5.060 18.724 26.382
ATOM 1221 H1 WAT 403 5.358 19.631 26.301
ATOM 1222 H2 WAT 403 5.609 18.236 25.768
TER
ATOM 1223 O WAT 404 2.814 23.303 22.251
ATOM 1224 H1 WAT 404 2.588 23.087 23.156
ATOM 1225 H2 WAT 404 2.033 23.736 21.906
TER
ATOM 1226 O WAT 405 10.044 23.309 20.850
ATOM 1227 H1 WAT 405 9.445 24.033 20.666
ATOM 1228 H2 WAT 405 10.592 23.247 20.068
TER
ATOM 1229 O WAT 406 8.650 21.946 22.880
ATOM 1230 H1 WAT 406 9.043 22.263 22.067
ATOM 1231 H2 WAT 406 9.012 21.067 22.995
TER
ATOM 1232 O WAT 407 9.236 24.536 26.975
ATOM 1233 H1 WAT 407 8.504 25.045 27.324
ATOM 1234 H2 WAT 407 8.838 23.719 26.674
TER
ATOM 1235 O WAT 408 5.674 21.212 25.381
ATOM 1236 H1 WAT 408 5.677 20.771 24.531
ATOM 1237 H2 WAT 408 6.569 21.534 25.488
TER
ATOM 1238 O WAT 409 5.736 22.213 18.371
ATOM 1239 H1 WAT 409 5.857 22.172 19.320
ATOM 1240 H2 WAT 409 5.351 23.075 18.216
TER
ATOM 1241 O WAT 410 9.699 19.990 26.388
ATOM 1242 H1 WAT 410 9.716 20.441 27.232
ATOM 1243 H2 WAT 410 9.450 19.090 26.601
TER
ATOM 1244 O WAT 411 4.748 24.523 17.770
ATOM 1245 H1 WAT 411 4.180 24.075 17.143
ATOM 1246 H2 WAT 411 5.457 24.882 17.236
TER
ATOM 1247 O WAT 412 5.975 25.272 27.127
ATOM 1248 H1 WAT 412 6.342 24.798 27.873
ATOM 1249 H2 WAT 412 5.785 26.146 27.468
TER
ATOM 1250 O WAT 413 3.764 24.313 29.446
ATOM 1251 H1 WAT 413 3.460 25.192 29.671
ATOM 1252 H2 WAT 413 4.719 24.373 29.481
TER
ATOM 1253 O WAT 414 2.293 28.519 20.042
ATOM 1254 H1 WAT 414 1.519 27.979 19.882
ATOM 1255 H2 WAT 414 3.022 28.000 19.704
TER
ATOM 1256 O WAT 415 13.051 27.515 25.835
ATOM 1257 H1 WAT 415 13.771 28.011 25.445
ATOM 1258 H2 WAT 415 12.850 26.837 25.190
TER
ATOM 1259 O WAT 416 8.512 18.909 19.978
ATOM 1260 H1 WAT 416 7.699 18.411 19.902
ATOM 1261 H2 WAT 416 8.319 19.749 19.562
TER
ATOM 1262 O WAT 417 11.227 23.281 18.274
ATOM 1263 H1 WAT 417 12.115 23.593 18.099
ATOM 1264 H2 WAT 417 11.198 22.408 17.882
TER
ATOM 1265 O WAT 418 2.336 28.187 23.680
ATOM 1266 H1 WAT 418 2.854 27.384 23.626
ATOM 1267 H2 WAT 418 1.885 28.125 24.522
TER
ATOM 1268 O WAT 419 7.223 29.454 18.953
ATOM 1269 H1 WAT 419 7.565 30.198 18.457
ATOM 1270 H2 WAT 419 6.395 29.767 19.315
TER
ATOM 1271 O WAT 420 13.499 24.592 17.742
ATOM 1272 H1 WAT 420 13.415 25.024 16.892
ATOM 1273 H2 WAT 420 14.218 25.052 18.175
TER
ATOM 1274 O WAT 421 10.106 28.775 24.318
ATOM 1275 H1 WAT 421 10.458 28.178 23.658
ATOM 1276 H2 WAT 421 9.222 28.450 24.488
TER
ATOM 1277 O WAT 422 6.192 29.535 21.725
ATOM 1278 H1 WAT 422 6.880 30.082 22.105
ATOM 1279 H2 WAT 422 5.406 30.079 21.760
TER
ATOM 1280 O WAT 423 5.495 26.540 21.337
ATOM 1281 H1 WAT 423 5.951 27.350 21.563
ATOM 1282 H2 WAT 423 5.144 26.222 22.169
TER
ATOM 1283 O WAT 424 9.072 30.053 27.284
ATOM 1284 H1 WAT 424 9.714 29.353 27.397
ATOM 1285 H2 WAT 424 9.597 30.833 27.104
TER
ATOM 1286 O WAT 425 12.917 30.338 17.008
ATOM 1287 H1 WAT 425 12.691 29.621 17.600
ATOM 1288 H2 WAT 425 12.527 30.090 16.170
TER
ATOM 1289 O WAT 426 12.499 28.255 18.669
ATOM 1290 H1 WAT 426 12.211 28.717 19.457
ATOM 1291 H2 WAT 426 13.294 27.795 18.938
TER
ATOM 1292 O WAT 427 9.890 21.135 29.020
ATOM 1293 H1 WAT 427 10.258 20.314 29.348
ATOM 1294 H2 WAT 427 9.029 21.195 29.436
TER
ATOM 1295 O WAT 428 13.256 20.090 19.829
ATOM 1296 H1 WAT 428 12.627 20.195 19.115
ATOM 1297 H2 WAT 428 12.761 20.310 20.618
TER
ATOM 1298 O WAT 429 5.224 22.369 21.245
ATOM 1299 H1 WAT 429 4.516 22.838 21.686
ATOM 1300 H2 WAT 429 5.509 21.711 21.879
TER
ATOM 1301 O WAT 430 6.850 23.789 29.244
ATOM 1302 H1 WAT 430 7.348 24.263 29.909
ATOM 1303 H2 WAT 430 6.992 22.865 29.451
TER
ATOM 1304 O WAT 431 9.256 19.094 22.684
ATOM 1305 H1 WAT 431 9.132 19.113 21.735
ATOM 1306 H2 WAT 431 10.204 19.142 22.804
TER
ATOM 1307 O WAT 432 3.428 20.677 18.620
ATOM 1308 H1 WAT 432 4.277 21.114 18.554
ATOM 1309 H2 WAT 432 3.061 20.989 19.447
TER
ATOM 1310 O WAT 433 14.056 20.005 30.087
ATOM 1311 H1 WAT 433 13.554 20.746 30.426
ATOM 1312 H2 WAT 433 14.872 20.394 29.770
TER
ATOM 1313 O WAT 434 12.349 25.249 23.533
ATOM 1314 H1 WAT 434 11.408 25.264 23.708
ATOM 1315 H2 WAT 434 12.663 24.462 23.979
TER
ATOM 1316 O WAT 435 2.327 26.931 17.093
ATOM 1317 H1 WAT 435 3.093 26.819 17.656
ATOM 1318 H2 WAT 435 2.404 26.234 16.441
TER
ATOM 1319 O WAT 436 5.451 28.906 16.567
ATOM 1320 H1 WAT 436 5.346 28.291 17.293
ATOM 1321 H2 WAT 436 5.283 28.383 15.783
TER
ATOM 1322 O WAT 437 8.691 27.968 17.171
ATOM 1323 H1 WAT 437 8.142 28.415 17.815
ATOM 1324 H2 WAT 437 9.313 27.463 17.695
TER
ATOM 1325 O WAT 438 4.359 26.927 19.068
ATOM 1326 H1 WAT 438 4.780 26.761 19.911
ATOM 1327 H2 WAT 438 4.484 26.117 18.573
TER
ATOM 1328 O WAT 439 6.871 25.951 16.315
ATOM 1329 H1 WAT 439 7.392 25.236 15.949
ATOM 1330 H2 WAT 439 7.518 26.590 16.615
TER
ATOM 1331 O WAT 440 5.775 18.430 28.987
ATOM 1332 H1 WAT 440 5.327 18.453 28.142
ATOM 1333 H2 WAT 440 5.141 18.032 29.584
TER
ATOM 1334 O WAT 441 6.181 27.326 29.608
ATOM 1335 H1 WAT 441 6.600 28.169 29.436
ATOM 1336 H2 WAT 441 5.262 27.463 29.379
TER
ATOM 1337 O WAT 442 10.856 25.611 29.568
ATOM 1338 H1 WAT 442 10.329 26.135 28.965
ATOM 1339 H2 WAT 442 11.199 26.244 30.199
TER
ATOM 1340 O WAT 443 3.255 23.001 16.013
ATOM 1341 H1 WAT 443 3.054 22.137 16.375
ATOM 1342 H2 WAT 443 3.084 22.914 15.076
TER
ATOM 1343 O WAT 444 10.733 17.811 18.542
ATOM 1344 H1 WAT 444 11.014 16.968 18.898
ATOM 1345 H2 WAT 444 9.960 18.044 19.056
TER
ATOM 1346 O WAT 445 2.053 20.101 16.001
ATOM 1347 H1 WAT 445 2.355 20.107 15.093
ATOM 1348 H2 WAT 445 2.792 19.750 16.498
TER
ATOM 1349 O WAT 446 5.271 19.044 16.987
ATOM 1350 H1 WAT 446 4.924 18.366 16.407
ATOM 1351 H2 WAT 446 5.473 18.583 17.801
TER
ATOM 1352 O WAT 447 2.887 30.525 21.946
ATOM 1353 H1 WAT 447 2.586 30.401 22.847
ATOM 1354 H2 WAT 447 2.780 29.665 21.538
TER
ATOM 1355 O WAT 448 15.112 27.049 19.152
ATOM 1356 H1 WAT 448 15.873 27.619 19.258
ATOM 1357 H2 WAT 448 15.127 26.482 19.923
TER
ATOM 1358 O WAT 449 16.118 27.904 23.997
ATOM 1359 H1 WAT 449 16.488 27.121 23.590
ATOM 1360 H2 WAT 449 16.758 28.593 23.818
TER
ATOM 1361 O WAT 450 13.101 29.288 29.410
ATOM 1362 H1 WAT 450 12.287 29.717 29.672
ATOM 1363 H2 WAT 450 13.508 29.900 28.797
TER
ATOM 1364 O WAT 451 15.163 27.342 16.310
ATOM 1365 H1 WAT 451 15.438 28.250 16.182
ATOM 1366 H2 WAT 451 14.974 27.279 17.246
TER
ATOM 1367 O WAT 452 11.561 20.367 17.605
ATOM 1368 H1 WAT 452 11.979 20.180 16.765
ATOM 1369 H2 WAT 452 11.255 19.515 17.915
TER
ATOM 1370 O WAT 453 15.060 25.279 21.303
ATOM 1371 H1 WAT 453 14.684 24.512 20.871
ATOM 1372 H2 WAT 453 14.330 25.662 21.790
TER
ATOM 1373 O WAT 454 14.335 23.505 24.603
ATOM 1374 H1 WAT 454 14.859 23.011 23.972
ATOM 1375 H2 WAT 454 14.921 23.640 25.348
TER
ATOM 1376 O WAT 455 14.514 23.589 28.125
ATOM 1377 H1 WAT 455 13.564 23.555 28.240
ATOM 1378 H2 WAT 455 14.695 24.499 27.890
TER
ATOM 1379 O WAT 456 13.825 22.762 20.543
ATOM 1380 H1 WAT 456 14.321 22.530 21.328
ATOM 1381 H2 WAT 456 13.627 21.924 20.126
TER
ATOM 1382 O WAT 457 15.254 21.399 23.076
ATOM 1383 H1 WAT 457 15.144 21.244 24.015
ATOM 1384 H2 WAT 457 16.015 20.871 22.834
TER
ATOM 1385 O WAT 458 13.600 17.338 29.535
ATOM 1386 H1 WAT 458 14.238 17.951 29.901
ATOM 1387 H2 WAT 458 13.748 17.374 28.590
TER
ATOM 1388 O WAT 459 10.349 16.711 28.408
ATOM 1389 H1 WAT 459 9.475 17.044 28.206
ATOM 1390 H2 WAT 459 10.240 16.238 29.234
TER
ATOM 1391 O WAT 460 11.256 18.918 29.793
ATOM 1392 H1 WAT 460 10.928 18.103 29.413
ATOM 1393 H2 WAT 460 12.204 18.875 29.669
TER
ATOM 1394 O WAT 461 8.097 17.628 27.348
ATOM 1395 H1 WAT 461 7.314 18.102 27.627
ATOM 1396 H2 WAT 461 7.803 16.723 27.239
TER
ATOM 1397 O WAT 462 12.649 18.330 25.393
ATOM 1398 H1 WAT 462 13.089 18.275 24.545
ATOM 1399 H2 WAT 462 12.379 19.246 25.464
TER
ATOM 1400 O WAT 463 14.512 17.962 23.403
ATOM 1401 H1 WAT 463 14.451 17.018 23.257
ATOM 1402 H2 WAT 463 15.292 18.070 23.949
TER
ATOM 1403 O WAT 464 5.982 20.046 22.859
ATOM 1404 H1 WAT 464 5.169 19.672 22.519
ATOM 1405 H2 WAT 464 6.486 19.291 23.161
TER
ATOM 1406 O WAT 465 10.484 16.711 24.098
ATOM 1407 H1 WAT 465 11.087 17.283 24.572
ATOM 1408 H2 WAT 465 9.744 17.275 23.875
TER
ATOM 1409 O WAT 466 13.628 17.113 19.372
ATOM 1410 H1 WAT 466 13.823 18.011 19.638
ATOM 1411 H2 WAT 466 12.841 16.882 19.865
TER
ATOM 1412 O WAT 467 1.813 18.459 18.409
ATOM 1413 H1 WAT 467 2.342 17.672 18.280
ATOM 1414 H2 WAT 467 2.446 19.138 18.643
TER
ATOM 1415 O WAT 468 4.007 18.196 21.464
ATOM 1416 H1 WAT 468 3.377 17.495 21.631
ATOM 1417 H2 WAT 468 3.467 18.957 21.247
TER
ATOM 1418 O WAT 469 9.640 24.909 4.841
ATOM 1419 H1 WAT 469 9.559 23.995 4.570
ATOM 1420 H2 WAT 469 9.226 25.406 4.135
TER
ATOM 1421 O WAT 470 7.772 26.687 6.721
ATOM 1422 H1 WAT 470 6.996 26.207 7.011
ATOM 1423 H2 WAT 470 8.423 26.008 6.547
TER
ATOM 1424 O WAT 471 11.792 31.093 5.501
ATOM 1425 H1 WAT 471 11.330 30.322 5.830
ATOM 1426 H2 WAT 471 12.605 31.120 6.007
TER
ATOM 1427 O WAT 472 7.212 29.363 6.728
ATOM 1428 H1 WAT 472 7.143 28.422 6.567
ATOM 1429 H2 WAT 472 7.974 29.453 7.301
TER
ATOM 1430 O WAT 473 8.243 22.170 6.955
ATOM 1431 H1 WAT 473 8.619 21.297 6.843
ATOM 1432 H2 WAT 473 8.145 22.506 6.064
TER
ATOM 1433 O WAT 474 2.374 20.543 2.417
ATOM 1434 H1 WAT 474 2.480 21.443 2.724
ATOM 1435 H2 WAT 474 1.463 20.494 2.127
TER
ATOM 1436 O WAT 475 12.025 19.665 3.888
ATOM 1437 H1 WAT 475 12.846 19.175 3.931
ATOM 1438 H2 WAT 475 12.059 20.255 4.641
TER
ATOM 1439 O WAT 476 4.214 23.511 6.750
ATOM 1440 H1 WAT 476 4.722 24.009 7.390
ATOM 1441 H2 WAT 476 4.746 22.735 6.574
TER
ATOM 1442 O WAT 477 16.315 21.682 10.453
ATOM 1443 H1 WAT 477 15.611 22.070 9.934
ATOM 1444 H2 WAT 477 16.581 22.377 11.055
TER
ATOM 1445 O WAT 478 2.498 18.151 11.016
ATOM 1446 H1 WAT 478 2.500 18.668 10.211
ATOM 1447 H2 WAT 478 1.668 17.674 10.993
TER
ATOM 1448 O WAT 479 8.885 28.263 2.515
ATOM 1449 H1 WAT 479 8.267 28.728 1.951
ATOM 1450 H2 WAT 479 9.397 28.956 2.932
TER
ATOM 1451 O WAT 480 3.748 27.791 9.193
ATOM 1452 H1 WAT 480 3.415 28.418 9.835
ATOM 1453 H2 WAT 480 3.925 28.317 8.414
TER
ATOM 1454 O WAT 481 12.262 21.605 6.661
ATOM 1455 H1 WAT 481 11.557 21.894 7.241
ATOM 1456 H2 WAT 481 12.623 22.415 6.301
TER
ATOM 1457 O WAT 482 2.960 29.759 11.008
ATOM 1458 H1 WAT 482 3.577 30.434 10.727
ATOM 1459 H2 WAT 482 2.099 30.168 10.917
TER
ATOM 1460 O WAT 483 15.330 21.051 7.052
ATOM 1461 H1 WAT 483 14.383 21.085 7.183
ATOM 1462 H2 WAT 483 15.655 21.865 7.437
TER
ATOM 1463 O WAT 484 5.862 17.350 5.347
ATOM 1464 H1 WAT 484 6.170 16.795 4.631
ATOM 1465 H2 WAT 484 4.932 17.485 5.165
TER
ATOM 1466 O WAT 485 12.708 29.789 2.727
ATOM 1467 H1 WAT 485 12.598 28.846 2.852
ATOM 1468 H2 WAT 485 12.705 30.150 3.614
TER
ATOM 1469 O WAT 486 10.812 27.970 8.967
ATOM 1470 H1 WAT 486 11.229 27.756 8.132
ATOM 1471 H2 WAT 486 11.536 28.227 9.537
TER
ATOM 1472 O WAT 487 8.250 25.415 2.084
ATOM 1473 H1 WAT 487 7.323 25.349 2.312
ATOM 1474 H2 WAT 487 8.403 26.353 1.969
TER
ATOM 1475 O WAT 488 14.758 26.369 9.058
ATOM 1476 H1 WAT 488 13.930 26.438 8.583
ATOM 1477 H2 WAT 488 15.354 26.954 8.590
TER
ATOM 1478 O WAT 489 12.280 26.977 2.587
ATOM 1479 H1 WAT 489 11.661 26.639 1.940
ATOM 1480 H2 WAT 489 12.262 26.333 3.295
TER
ATOM 1481 O WAT 490 11.723 23.156 10.004
ATOM 1482 H1 WAT 490 11.310 23.981 10.258
ATOM 1483 H2 WAT 490 10.990 22.570 9.811
TER
ATOM 1484 O WAT 491 3.856 25.942 4.865
ATOM 1485 H1 WAT 491 3.452 25.229 4.370
ATOM 1486 H2 WAT 491 3.942 25.597 5.754
TER
ATOM 1487 O WAT 492 4.324 29.628 7.029
ATOM 1488 H1 WAT 492 4.027 29.023 6.350
ATOM 1489 H2 WAT 492 5.274 29.666 6.918
TER
ATOM 1490 O WAT 493 2.569 22.716 8.645
ATOM 1491 H1 WAT 493 3.120 22.826 7.871
ATOM 1492 H2 WAT 493 3.083 23.090 9.361
TER
ATOM 1493 O WAT 494 3.416 29.367 13.680
ATOM 1494 H1 WAT 494 2.519 29.591 13.928
ATOM 1495 H2 WAT 494 3.441 29.490 12.731
TER
ATOM 1496 O WAT 495 15.396 30.154 12.921
ATOM 1497 H1 WAT 495 15.522 29.915 12.003
ATOM 1498 H2 WAT 495 15.438 29.323 13.393
TER
ATOM 1499 O WAT 496 3.023 18.180 5.749
ATOM 1500 H1 WAT 496 2.580 18.961 5.417
ATOM 1501 H2 WAT 496 3.581 18.503 6.456
TER
ATOM 1502 O WAT 497 7.310 21.047 11.352
ATOM 1503 H1 WAT 497 6.848 21.255 12.164
ATOM 1504 H2 WAT 497 6.908 20.233 11.049
TER
ATOM 1505 O WAT 498 12.310 22.267 12.482
ATOM 1506 H1 WAT 498 11.460 21.968 12.803
ATOM 1507 H2 WAT 498 12.150 22.512 11.570
TER
ATOM 1508 O WAT 499 9.405 23.768 14.582
ATOM 1509 H1 WAT 499 9.731 22.934 14.242
ATOM 1510 H2 WAT 499 10.193 24.291 14.729
TER
ATOM 1511 O WAT 500 5.060 18.724 7.607
ATOM 1512 H1 WAT 500 5.358 19.631 7.527
ATOM 1513 H2 WAT 500 5.609 18.236 6.993
TER
ATOM 1514 O WAT 501 2.814 23.303 3.477
ATOM 1515 H1 WAT 501 2.588 23.087 4.381
ATOM 1516 H2 WAT 501 2.033 23.736 3.131
TER
ATOM 1517 O WAT 502 10.044 23.309 2.076
ATOM 1518 H1 WAT 502 9.445 24.033 1.892
ATOM 1519 H2 WAT 502 10.592 23.247 1.293
TER
ATOM 1520 O WAT 503 5.254 24.202 14.143
ATOM 1521 H1 WAT 503 5.158 23.261 13.993
ATOM 1522 H2 WAT 503 6.097 24.423 13.747
TER
ATOM 1523 O WAT 504 8.650 21.946 4.106
ATOM 1524 H1 WAT 504 9.043 22.263 3.293
ATOM 1525 H2 WAT 504 9.012 21.067 4.220
TER
ATOM 1526 O WAT 505 6.960 20.697 15.366
ATOM 1527 H1 WAT 505 6.270 20.504 16.000
ATOM 1528 H2 WAT 505 7.703 20.980 15.898
TER
ATOM 1529 O WAT 506 9.236 24.536 8.201
ATOM 1530 H1 WAT 506 8.504 25.045 8.550
ATOM 1531 H2 WAT 506 8.838 23.719 7.900
TER
ATOM 1532 O WAT 507 5.674 21.212 6.606
ATOM 1533 H1 WAT 507 5.677 20.771 5.757
ATOM 1534 H2 WAT 507 6.569 21.534 6.714
TER
ATOM 1535 O WAT 508 9.699 19.990 7.613
ATOM 1536 H1 WAT 508 9.716 20.441 8.458
ATOM 1537 H2 WAT 508 9.450 19.090 7.827
TER
ATOM 1538 O WAT 509 5.975 25.272 8.353
ATOM 1539 H1 WAT 509 6.342 24.798 9.099
ATOM 1540 H2 WAT 509 5.785 26.146 8.694
TER
ATOM 1541 O WAT 510 3.764 24.313 10.671
ATOM 1542 H1 WAT 510 3.460 25.192 10.896
ATOM 1543 H2 WAT 510 4.719 24.373 10.707
TER
ATOM 1544 O WAT 511 13.051 27.515 7.061
ATOM 1545 H1 WAT 511 13.771 28.011 6.670
ATOM 1546 H2 WAT 511 12.850 26.837 6.416
TER
ATOM 1547 O WAT 512 8.433 27.586 12.948
ATOM 1548 H1 WAT 512 8.367 26.666 12.693
ATOM 1549 H2 WAT 512 7.804 27.684 13.662
TER
ATOM 1550 O WAT 513 2.336 28.187 4.906
ATOM 1551 H1 WAT 513 2.854 27.384 4.852
ATOM 1552 H2 WAT 513 1.885 28.125 5.748
TER
ATOM 1553 O WAT 514 3.022 25.612 14.702
ATOM 1554 H1 WAT 514 2.722 25.757 13.805
ATOM 1555 H2 WAT 514 3.793 25.052 14.610
TER
ATOM 1556 O WAT 515 8.365 30.408 12.698
ATOM 1557 H1 WAT 515 8.379 29.477 12.480
ATOM 1558 H2 WAT 515 7.657 30.494 13.337
TER
ATOM 1559 O WAT 516 14.576 27.049 12.045
ATOM 1560 H1 WAT 516 13.851 27.642 11.848
ATOM 1561 H2 WAT 516 15.104 27.041 11.246
TER
ATOM 1562 O WAT 517 10.106 28.775 5.543
ATOM 1563 H1 WAT 517 10.458 28.178 4.883
ATOM 1564 H2 WAT 517 9.222 28.450 5.714
TER
ATOM 1565 O WAT 518 6.192 29.535 2.950
ATOM 1566 H1 WAT 518 6.880 30.082 3.331
ATOM 1567 H2 WAT 518 5.406 30.079 2.985
TER
ATOM 1568 O WAT 519 5.495 26.540 2.563
ATOM 1569 H1 WAT 519 5.951 27.350 2.789
ATOM 1570 H2 WAT 519 5.144 26.222 3.395
TER
ATOM 1571 O WAT 520 9.072 30.053 8.510
ATOM 1572 H1 WAT 520 9.714 29.353 8.623
ATOM 1573 H2 WAT 520 9.597 30.833 8.329
TER
ATOM 1574 O WAT 521 9.890 21.135 10.246
ATOM 1575 H1 WAT 521 10.258 20.314 10.574
ATOM 1576 H2 WAT 521 9.029 21.195 10.661
TER
ATOM 1577 O WAT 522 5.224 22.369 2.470
ATOM 1578 H1 WAT 522 4.516 22.838 2.912
ATOM 1579 H2 WAT 522 5.509 21.711 3.105
TER
ATOM 1580 O WAT 523 6.850 23.789 10.470
ATOM 1581 H1 WAT 523 7.348 24.263 11.135
ATOM 1582 H2 WAT 523 6.992 22.865 10.677
TER
ATOM 1583 O WAT 524 9.256 19.094 3.910
ATOM 1584 H1 WAT 524 9.132 19.113 2.961
ATOM 1585 H2 WAT 524 10.204 19.142 4.030
TER
ATOM 1586 O WAT 525 14.056 20.005 11.312
ATOM 1587 H1 WAT 525 13.554 20.746 11.652
ATOM 1588 H2 WAT 525 14.872 20.394 10.996
TER
ATOM 1589 O WAT 526 12.349 25.249 4.759
ATOM 1590 H1 WAT 526 11.408 25.264 4.933
ATOM 1591 H2 WAT 526 12.663 24.462 5.205
TER
ATOM 1592 O WAT 527 9.665 29.805 15.242
ATOM 1593 H1 WAT 527 9.059 29.828 14.501
ATOM 1594 H2 WAT 527 9.361 29.074 15.779
TER
ATOM 1595 O WAT 528 5.602 27.592 13.771
ATOM 1596 H1 WAT 528 4.837 28.160 13.687
ATOM 1597 H2 WAT 528 5.784 27.299 12.878
TER
ATOM 1598 O WAT 529 12.745 29.322 14.329
ATOM 1599 H1 WAT 529 13.486 29.660 13.826
ATOM 1600 H2 WAT 529 11.982 29.492 13.776
TER
ATOM 1601 O WAT 530 2.521 22.907 13.100
ATOM 1602 H1 WAT 530 1.991 22.416 12.473
ATOM 1603 H2 WAT 530 3.190 23.335 12.566
TER
ATOM 1604 O WAT 531 11.419 27.374 12.864
ATOM 1605 H1 WAT 531 11.833 27.528 13.714
ATOM 1606 H2 WAT 531 10.484 27.499 13.027
TER
ATOM 1607 O WAT 532 11.891 24.713 14.868
ATOM 1608 H1 WAT 532 12.474 23.959 14.780
ATOM 1609 H2 WAT 532 12.068 25.244 14.092
TER
ATOM 1610 O WAT 533 3.009 19.873 13.180
ATOM 1611 H1 WAT 533 2.914 19.255 12.455
ATOM 1612 H2 WAT 533 2.428 20.600 12.953
TER
ATOM 1613 O WAT 534 5.775 18.430 10.213
ATOM 1614 H1 WAT 534 5.327 18.453 9.367
ATOM 1615 H2 WAT 534 5.141 18.032 10.810
TER
ATOM 1616 O WAT 535 6.181 27.326 10.834
ATOM 1617 H1 WAT 535 6.600 28.169 10.662
ATOM 1618 H2 WAT 535 5.262 27.463 10.605
TER
ATOM 1619 O WAT 536 8.517 25.057 12.218
ATOM 1620 H1 WAT 536 8.637 24.462 12.957
ATOM 1621 H2 WAT 536 9.377 25.094 11.798
TER
ATOM 1622 O WAT 537 10.856 25.611 10.794
ATOM 1623 H1 WAT 537 10.329 26.135 10.191
ATOM 1624 H2 WAT 537 11.199 26.244 11.425
TER
ATOM 1625 O WAT 538 5.284 21.600 13.475
ATOM 1626 H1 WAT 538 5.874 21.291 14.163
ATOM 1627 H2 WAT 538 4.466 21.128 13.631
TER
ATOM 1628 O WAT 539 10.103 21.216 13.709
ATOM 1629 H1 WAT 539 9.415 20.554 13.644
ATOM 1630 H2 WAT 539 10.824 20.770 14.154
TER
ATOM 1631 O WAT 540 2.887 30.525 3.172
ATOM 1632 H1 WAT 540 2.586 30.401 4.072
ATOM 1633 H2 WAT 540 2.780 29.665 2.764
TER
ATOM 1634 O WAT 541 16.118 27.904 5.222
ATOM 1635 H1 WAT 541 16.488 27.121 4.816
ATOM 1636 H2 WAT 541 16.758 28.593 5.044
TER
ATOM 1637 O WAT 542 13.101 29.288 10.635
ATOM 1638 H1 WAT 542 12.287 29.717 10.898
ATOM 1639 H2 WAT 542 13.508 29.900 10.022
TER
ATOM 1640 O WAT 543 15.060 25.279 2.528
ATOM 1641 H1 WAT 543 14.684 24.512 2.096
ATOM 1642 H2 WAT 543 14.330 25.662 3.016
TER
ATOM 1643 O WAT 544 14.450 24.426 12.162
ATOM 1644 H1 WAT 544 14.219 24.198 11.262
ATOM 1645 H2 WAT 544 14.710 25.346 12.117
TER
ATOM 1646 O WAT 545 14.335 23.505 5.829
ATOM 1647 H1 WAT 545 14.859 23.011 5.198
ATOM 1648 H2 WAT 545 14.921 23.640 6.574
TER
ATOM 1649 O WAT 546 14.514 23.589 9.351
ATOM 1650 H1 WAT 546 13.564 23.555 9.466
ATOM 1651 H2 WAT 546 14.695 24.499 9.116
TER
ATOM 1652 O WAT 547 13.825 22.762 1.768
ATOM 1653 H1 WAT 547 14.321 22.530 2.553
ATOM 1654 H2 WAT 547 13.627 21.924 1.352
TER
ATOM 1655 O WAT 548 15.254 21.399 4.302
ATOM 1656 H1 WAT 548 15.144 21.244 5.240
ATOM 1657 H2 WAT 548 16.015 20.871 4.060
TER
ATOM 1658 O WAT 549 13.600 17.338 10.760
ATOM 1659 H1 WAT 549 14.238 17.951 11.126
ATOM 1660 H2 WAT 549 13.748 17.374 9.815
TER
ATOM 1661 O WAT 550 6.971 18.491 13.668
ATOM 1662 H1 WAT 550 6.910 19.083 14.417
ATOM 1663 H2 WAT 550 7.911 18.383 13.523
TER
ATOM 1664 O WAT 551 9.608 18.148 13.307
ATOM 1665 H1 WAT 551 10.222 18.465 12.645
ATOM 1666 H2 WAT 551 10.153 17.662 13.927
TER
ATOM 1667 O WAT 552 10.349 16.711 9.634
ATOM 1668 H1 WAT 552 9.475 17.044 9.431
ATOM 1669 H2 WAT 552 10.240 16.238 10.459
TER
ATOM 1670 O WAT 553 11.256 18.918 11.018
ATOM 1671 H1 WAT 553 10.928 18.103 10.638
ATOM 1672 H2 WAT 553 12.204 18.875 10.895
TER
ATOM 1673 O WAT 554 8.097 17.628 8.573
ATOM 1674 H1 WAT 554 7.314 18.102 8.853
ATOM 1675 H2 WAT 554 7.803 16.723 8.465
TER
ATOM 1676 O WAT 555 12.649 18.330 6.618
ATOM 1677 H1 WAT 555 13.089 18.275 5.770
ATOM 1678 H2 WAT 555 12.379 19.246 6.689
TER
ATOM 1679 O WAT 556 14.512 17.962 4.629
ATOM 1680 H1 WAT 556 14.451 17.018 4.482
ATOM 1681 H2 WAT 556 15.292 18.070 5.174
TER
ATOM 1682 O WAT 557 5.982 20.046 4.085
ATOM 1683 H1 WAT 557 5.169 19.672 3.745
ATOM 1684 H2 WAT 557 6.486 19.291 4.387
TER
ATOM 1685 O WAT 558 10.484 16.711 5.323
ATOM 1686 H1 WAT 558 11.087 17.283 5.798
ATOM 1687 H2 WAT 558 9.744 17.275 5.101
TER
ATOM 1688 O WAT 559 4.007 18.196 2.689
ATOM 1689 H1 WAT 559 3.377 17.495 2.856
ATOM 1690 H2 WAT 559 3.467 18.957 2.473
TER
ATOM 1691 O WAT 560 4.132 17.475 15.125
ATOM 1692 H1 WAT 560 3.851 17.978 14.361
ATOM 1693 H2 WAT 560 4.514 16.677 14.759
TER
ATOM 1694 O WAT 561 10.734 16.890 15.703
ATOM 1695 H1 WAT 561 10.621 17.210 16.598
ATOM 1696 H2 WAT 561 11.551 17.291 15.406
TER
ATOM 1697 O WAT 562 9.640 6.135 23.615
ATOM 1698 H1 WAT 562 9.559 5.221 23.344
ATOM 1699 H2 WAT 562 9.226 6.632 22.909
TER
ATOM 1700 O WAT 563 7.772 7.913 25.496
ATOM 1701 H1 WAT 563 6.996 7.433 25.786
ATOM 1702 H2 WAT 563 8.423 7.234 25.321
TER
ATOM 1703 O WAT 564 11.792 12.319 24.276
ATOM 1704 H1 WAT 564 11.330 11.548 24.604
ATOM 1705 H2 WAT 564 12.605 12.346 24.781
TER
ATOM 1706 O WAT 565 1.768 12.259 26.569
ATOM 1707 H1 WAT 565 2.071 11.369 26.390
ATOM 1708 H2 WAT 565 2.513 12.816 26.341
TER
ATOM 1709 O WAT 566 8.019 14.605 23.896
ATOM 1710 H1 WAT 566 7.400 15.061 23.326
ATOM 1711 H2 WAT 566 8.874 14.760 23.495
TER
ATOM 1712 O WAT 567 7.212 10.589 25.503
ATOM 1713 H1 WAT 567 7.143 9.648 25.342
ATOM 1714 H2 WAT 567 7.974 10.679 26.075
TER
ATOM 1715 O WAT 568 8.243 3.396 25.730
ATOM 1716 H1 WAT 568 8.619 2.523 25.617
ATOM 1717 H2 WAT 568 8.145 3.732 24.839
TER
ATOM 1718 O WAT 569 2.374 1.768 21.191
ATOM 1719 H1 WAT 569 2.480 2.669 21.498
ATOM 1720 H2 WAT 569 1.463 1.720 20.901
TER
ATOM 1721 O WAT 570 4.214 4.737 25.524
ATOM 1722 H1 WAT 570 4.722 5.235 26.165
ATOM 1723 H2 WAT 570 4.746 3.960 25.348
TER
ATOM 1724 O WAT 571 16.315 2.907 29.227
ATOM 1725 H1 WAT 571 15.611 3.296 28.708
ATOM 1726 H2 WAT 571 16.581 3.602 29.829
TER
ATOM 1727 O WAT 572 8.885 9.489 21.289
ATOM 1728 H1 WAT 572 8.267 9.954 20.726
ATOM 1729 H2 WAT 572 9.397 10.181 21.706
TER
ATOM 1730 O WAT 573 3.748 9.016 27.968
ATOM 1731 H1 WAT 573 3.415 9.643 28.610
ATOM 1732 H2 WAT 573 3.925 9.542 27.188
TER
ATOM 1733 O WAT 574 12.262 2.831 25.435
ATOM 1734 H1 WAT 574 11.557 3.119 26.016
ATOM 1735 H2 WAT 574 12.623 3.641 25.075
TER
ATOM 1736 O WAT 575 2.960 10.984 29.783
ATOM 1737 H1 WAT 575 3.577 11.659 29.501
ATOM 1738 H2 WAT 575 2.099 11.393 29.691
TER
ATOM 1739 O WAT 576 13.878 12.448 27.698
ATOM 1740 H1 WAT 576 13.194 13.118 27.690
ATOM 1741 H2 WAT 576 14.417 12.646 26.933
TER
ATOM 1742 O WAT 577 15.330 2.276 25.826
ATOM 1743 H1 WAT 577 14.383 2.310 25.958
ATOM 1744 H2 WAT 577 15.655 3.090 26.211
TER
ATOM 1745 O WAT 578 11.414 14.293 26.413
ATOM 1746 H1 WAT 578 11.426 13.889 25.545
ATOM 1747 H2 WAT 578 10.861 15.067 26.309
TER
ATOM 1748 O WAT 579 12.708 11.014 21.502
ATOM 1749 H1 WAT 579 12.598 10.072 21.627
ATOM 1750 H2 WAT 579 12.705 11.376 22.388
TER
ATOM 1751 O WAT 580 10.812 9.196 27.741
ATOM 1752 H1 WAT 580 11.229 8.982 26.906
ATOM 1753 H2 WAT 580 11.536 9.453 28.312
TER
ATOM 1754 O WAT 581 8.250 6.641 20.858
ATOM 1755 H1 WAT 581 7.323 6.575 21.087
ATOM 1756 H2 WAT 581 8.403 7.579 20.743
TER
ATOM 1757 O WAT 582 8.237 2.913 17.855
ATOM 1758 H1 WAT 582 7.298 3.074 17.940
ATOM 1759 H2 WAT 582 8.556 3.631 17.308
TER
ATOM 1760 O WAT 583 14.758 7.594 27.832
ATOM 1761 H1 WAT 583 13.930 7.664 27.357
ATOM 1762 H2 WAT 583 15.354 8.180 27.364
TER
ATOM 1763 O WAT 584 12.280 8.203 21.361
ATOM 1764 H1 WAT 584 11.661 7.865 20.714
ATOM 1765 H2 WAT 584 12.262 7.559 22.069
TER
ATOM 1766 O WAT 585 11.723 4.381 28.778
ATOM 1767 H1 WAT 585 11.310 5.207 29.032
ATOM 1768 H2 WAT 585 10.990 3.796 28.586
TER
ATOM 1769 O WAT 586 3.856 7.167 23.640
ATOM 1770 H1 WAT 586 3.452 6.455 23.144
ATOM 1771 H2 WAT 586 3.942 6.823 24.529
TER
ATOM 1772 O WAT 587 4.324 10.854 25.804
ATOM 1773 H1 WAT 587 4.027 10.249 25.125
ATOM 1774 H2 WAT 587 5.274 10.892 25.693
TER
ATOM 1775 O WAT 588 2.569 3.942 27.420
ATOM 1776 H1 WAT 588 3.120 4.051 26.645
ATOM 1777 H2 WAT 588 3.083 4.315 28.135
TER
ATOM 1778 O WAT 589 12.413 14.427 29.466
ATOM 1779 H1 WAT 589 11.936 15.235 29.273
ATOM 1780 H2 WAT 589 11.729 13.775 29.619
TER
ATOM 1781 O WAT 590 10.456 7.442 18.369
ATOM 1782 H1 WAT 590 10.896 6.604 18.222
ATOM 1783 H2 WAT 590 11.169 8.075 18.455
TER
ATOM 1784 O WAT 591 8.566 12.381 22.337
ATOM 1785 H1 WAT 591 9.006 13.124 21.922
ATOM 1786 H2 WAT 591 8.505 12.624 23.261
TER
ATOM 1787 O WAT 592 11.233 15.368 19.693
ATOM 1788 H1 WAT 592 11.073 15.078 20.591
ATOM 1789 H2 WAT 592 11.068 14.592 19.158
TER
ATOM 1790 O WAT 593 3.712 15.148 21.470
ATOM 1791 H1 WAT 593 3.536 14.232 21.257
ATOM 1792 H2 WAT 593 2.857 15.507 21.710
TER
ATOM 1793 O WAT 594 10.936 12.877 18.253
ATOM 1794 H1 WAT 594 10.242 12.875 17.593
ATOM 1795 H2 WAT 594 11.678 12.453 17.822
TER
ATOM 1796 O WAT 595 10.501 14.503 22.328
ATOM 1797 H1 WAT 595 10.956 13.722 22.642
ATOM 1798 H2 WAT 595 10.840 15.214 22.872
TER
ATOM 1799 O WAT 596 2.814 4.529 22.251
ATOM 1800 H1 WAT 596 2.588 4.312 23.156
ATOM 1801 H2 WAT 596 2.033 4.962 21.906
TER
ATOM 1802 O WAT 597 10.044 4.535 20.850
ATOM 1803 H1 WAT 597 9.445 5.259 20.666
ATOM 1804 H2 WAT 597 10.592 4.473 20.068
TER
ATOM 1805 O WAT 598 8.650 3.171 22.880
ATOM 1806 H1 WAT 598 9.043 3.489 22.067
ATOM 1807 H2 WAT 598 9.012 2.293 22.995
TER
ATOM 1808 O WAT 599 9.236 5.762 26.975
ATOM 1809 H1 WAT 599 8.504 6.271 27.324
ATOM 1810 H2 WAT 599 8.838 4.945 26.674
TER
ATOM 1811 O WAT 600 5.674 2.437 25.381
ATOM 1812 H1 WAT 600 5.677 1.996 24.531
ATOM 1813 H2 WAT 600 6.569 2.759 25.488
TER
ATOM 1814 O WAT 601 5.736 3.439 18.371
ATOM 1815 H1 WAT 601 5.857 3.397 19.320
ATOM 1816 H2 WAT 601 5.351 4.301 18.216
TER
ATOM 1817 O WAT 602 4.748 5.749 17.770
ATOM 1818 H1 WAT 602 4.180 5.301 17.143
ATOM 1819 H2 WAT 602 5.457 6.108 17.236
TER
ATOM 1820 O WAT 603 5.975 6.498 27.127
ATOM 1821 H1 WAT 603 6.342 6.023 27.873
ATOM 1822 H2 WAT 603 5.785 7.372 27.468
TER
ATOM 1823 O WAT 604 3.764 5.538 29.446
ATOM 1824 H1 WAT 604 3.460 6.418 29.671
ATOM 1825 H2 WAT 604 4.719 5.598 29.481
TER
ATOM 1826 O WAT 605 2.293 9.745 20.042
ATOM 1827 H1 WAT 605 1.519 9.204 19.882
ATOM 1828 H2 WAT 605 3.022 9.225 19.704
TER
ATOM 1829 O WAT 606 13.051 8.741 25.835
ATOM 1830 H1 WAT 606 13.771 9.237 25.445
ATOM 1831 H2 WAT 606 12.850 8.063 25.190
TER
ATOM 1832 O WAT 607 11.227 4.507 18.274
ATOM 1833 H1 WAT 607 12.115 4.819 18.099
ATOM 1834 H2 WAT 607 11.198 3.634 17.882
TER
ATOM 1835 O WAT 608 2.336 9.413 23.680
ATOM 1836 H1 WAT 608 2.854 8.609 23.626
ATOM 1837 H2 WAT 608 1.885 9.351 24.522
TER
ATOM 1838 O WAT 609 7.223 10.679 18.953
ATOM 1839 H1 WAT 609 7.565 11.423 18.457
ATOM 1840 H2 WAT 609 6.395 10.992 19.315
TER
ATOM 1841 O WAT 610 13.499 5.818 17.742
ATOM 1842 H1 WAT 610 13.415 6.249 16.892
ATOM 1843 H2 WAT 610 14.218 6.278 18.175
TER
ATOM 1844 O WAT 611 14.527 12.672 20.470
ATOM 1845 H1 WAT 611 13.885 12.018 20.745
ATOM 1846 H2 WAT 611 14.140 13.078 19.694
TER
ATOM 1847 O WAT 612 10.106 10.001 24.318
ATOM 1848 H1 WAT 612 10.458 9.404 23.658
ATOM 1849 H2 WAT 612 9.222 9.675 24.488
TER
ATOM 1850 O WAT 613 6.192 10.761 21.725
ATOM 1851 H1 WAT 613 6.880 11.308 22.105
ATOM 1852 H2 WAT 613 5.406 11.305 21.760
TER
ATOM 1853 O WAT 614 5.495 7.765 21.337
ATOM 1854 H1 WAT 614 5.951 8.576 21.563
ATOM 1855 H2 WAT 614 5.144 7.447 22.169
TER
ATOM 1856 O WAT 615 7.798 13.276 28.566
ATOM 1857 H1 WAT 615 8.443 13.482 29.244
ATOM 1858 H2 WAT 615 8.161 12.515 28.113
TER
ATOM 1859 O WAT 616 9.072 11.279 27.284
ATOM 1860 H1 WAT 616 9.714 10.578 27.397
ATOM 1861 H2 WAT 616 9.597 12.059 27.104
TER
ATOM 1862 O WAT 617 12.499 9.481 18.669
ATOM 1863 H1 WAT 617 12.211 9.942 19.457
ATOM 1864 H2 WAT 617 13.294 9.021 18.938
TER
ATOM 1865 O WAT 618 4.716 12.974 18.600
ATOM 1866 H1 WAT 618 4.707 13.707 17.984
ATOM 1867 H2 WAT 618 3.795 12.727 18.692
TER
ATOM 1868 O WAT 619 9.890 2.360 29.020
ATOM 1869 H1 WAT 619 10.258 1.540 29.348
ATOM 1870 H2 WAT 619 9.029 2.420 29.436
TER
ATOM 1871 O WAT 620 7.702 13.037 17.262
ATOM 1872 H1 WAT 620 7.803 12.833 16.333
ATOM 1873 H2 WAT 620 6.802 12.782 17.467
TER
ATOM 1874 O WAT 621 5.224 3.595 21.245
ATOM 1875 H1 WAT 621 4.516 4.063 21.686
ATOM 1876 H2 WAT 621 5.509 2.937 21.879
TER
ATOM 1877 O WAT 622 6.850 5.014 29.244
ATOM 1878 H1 WAT 622 7.348 5.489 29.909
ATOM 1879 H2 WAT 622 6.992 4.091 29.451
TER
ATOM 1880 O WAT 623 6.343 15.555 21.957
ATOM 1881 H1 WAT 623 6.598 15.517 21.035
ATOM 1882 H2 WAT 623 5.395 15.429 21.950
TER
ATOM 1883 O WAT 624 3.428 1.903 18.620
ATOM 1884 H1 WAT 624 4.277 2.340 18.554
ATOM 1885 H2 WAT 624 3.061 2.215 19.447
TER
ATOM 1886 O WAT 625 12.349 6.474 23.533
ATOM 1887 H1 WAT 625 11.408 6.489 23.708
ATOM 1888 H2 WAT 625 12.663 5.688 23.979
TER
ATOM 1889 O WAT 626 2.327 8.156 17.093
ATOM 1890 H1 WAT 626 3.093 8.044 17.656
ATOM 1891 H2 WAT 626 2.404 7.460 16.441
TER
ATOM 1892 O WAT 627 14.351 13.645 25.208
ATOM 1893 H1 WAT 627 14.476 14.468 25.681
ATOM 1894 H2 WAT 627 15.218 13.434 24.861
TER
ATOM 1895 O WAT 628 1.823 15.738 24.880
ATOM 1896 H1 WAT 628 2.559 15.190 25.151
ATOM 1897 H2 WAT 628 2.207 16.604 24.741
TER
ATOM 1898 O WAT 629 4.933 14.911 16.703
ATOM 1899 H1 WAT 629 5.726 15.200 16.251
ATOM 1900 H2 WAT 629 4.414 14.481 16.024
TER
ATOM 1901 O WAT 630 5.451 10.132 16.567
ATOM 1902 H1 WAT 630 5.346 9.517 17.293
ATOM 1903 H2 WAT 630 5.283 9.608 15.783
TER
ATOM 1904 O WAT 631 8.691 9.194 17.171
ATOM 1905 H1 WAT 631 8.142 9.641 17.815
ATOM 1906 H2 WAT 631 9.313 8.689 17.695
TER
ATOM 1907 O WAT 632 4.359 8.153 19.068
ATOM 1908 H1 WAT 632 4.780 7.987 19.911
ATOM 1909 H2 WAT 632 4.484 7.343 18.573
TER
ATOM 1910 O WAT 633 6.871 7.177 16.315
ATOM 1911 H1 WAT 633 7.392 6.462 15.949
ATOM 1912 H2 WAT 633 7.518 7.815 16.615
TER
ATOM 1913 O WAT 634 6.181 8.551 29.608
ATOM 1914 H1 WAT 634 6.600 9.395 29.436
ATOM 1915 H2 WAT 634 5.262 8.689 29.379
TER
ATOM 1916 O WAT 635 10.856 6.837 29.568
ATOM 1917 H1 WAT 635 10.329 7.361 28.965
ATOM 1918 H2 WAT 635 11.199 7.470 30.199
TER
ATOM 1919 O WAT 636 3.255 4.226 16.013
ATOM 1920 H1 WAT 636 3.054 3.363 16.375
ATOM 1921 H2 WAT 636 3.084 4.139 15.076
TER
ATOM 1922 O WAT 637 7.436 15.258 18.605
ATOM 1923 H1 WAT 637 8.331 15.596 18.627
ATOM 1924 H2 WAT 637 7.468 14.536 17.978
TER
ATOM 1925 O WAT 638 2.887 11.750 21.946
ATOM 1926 H1 WAT 638 2.586 11.627 22.847
ATOM 1927 H2 WAT 638 2.780 10.891 21.538
TER
ATOM 1928 O WAT 639 15.112 8.275 19.152
ATOM 1929 H1 WAT 639 15.873 8.844 19.258
ATOM 1930 H2 WAT 639 15.127 7.707 19.923
TER
ATOM 1931 O WAT 640 16.118 9.130 23.997
ATOM 1932 H1 WAT 640 16.488 8.346 23.590
ATOM 1933 H2 WAT 640 16.758 9.819 23.818
TER
ATOM 1934 O WAT 641 13.101 10.513 29.410
ATOM 1935 H1 WAT 641 12.287 10.943 29.672
ATOM 1936 H2 WAT 641 13.508 11.125 28.797
TER
ATOM 1937 O WAT 642 15.163 8.568 16.310
ATOM 1938 H1 WAT 642 15.438 9.476 16.182
ATOM 1939 H2 WAT 642 14.974 8.504 17.246
TER
ATOM 1940 O WAT 643 15.060 6.505 21.303
ATOM 1941 H1 WAT 643 14.684 5.738 20.871
ATOM 1942 H2 WAT 643 14.330 6.887 21.790
TER
ATOM 1943 O WAT 644 14.335 4.731 24.603
ATOM 1944 H1 WAT 644 14.859 4.237 23.972
ATOM 1945 H2 WAT 644 14.921 4.866 25.348
TER
ATOM 1946 O WAT 645 14.514 4.815 28.125
ATOM 1947 H1 WAT 645 13.564 4.781 28.240
ATOM 1948 H2 WAT 645 14.695 5.725 27.890
TER
ATOM 1949 O WAT 646 13.825 3.988 20.543
ATOM 1950 H1 WAT 646 14.321 3.755 21.328
ATOM 1951 H2 WAT 646 13.627 3.149 20.126
TER
ATOM 1952 O WAT 647 15.254 2.624 23.076
ATOM 1953 H1 WAT 647 15.144 2.470 24.015
ATOM 1954 H2 WAT 647 16.015 2.096 22.834
TER
ATOM 1955 O WAT 648 13.158 15.265 22.937
ATOM 1956 H1 WAT 648 13.754 14.944 22.260
ATOM 1957 H2 WAT 648 13.416 14.792 23.728
TER
ATOM 1958 O WAT 649 4.765 13.253 28.687
ATOM 1959 H1 WAT 649 4.524 13.520 27.800
ATOM 1960 H2 WAT 649 5.706 13.424 28.742
TER
ATOM 1961 O WAT 650 16.026 15.272 29.488
ATOM 1962 H1 WAT 650 15.532 15.669 28.770
ATOM 1963 H2 WAT 650 15.417 14.647 29.881
TER
ATOM 1964 O WAT 651 13.710 15.915 26.766
ATOM 1965 H1 WAT 651 13.250 16.666 26.392
ATOM 1966 H2 WAT 651 13.081 15.195 26.708
TER
ATOM 1967 O WAT 652 4.139 14.224 25.941
ATOM 1968 H1 WAT 652 4.656 13.612 25.416
ATOM 1969 H2 WAT 652 4.789 14.726 26.432
TER
ATOM 1970 O WAT 653 6.879 15.114 26.768
ATOM 1971 H1 WAT 653 7.167 14.860 25.891
ATOM 1972 H2 WAT 653 7.391 14.562 27.359
TER
ATOM 1973 O WAT 654 15.181 15.579 21.132
ATOM 1974 H1 WAT 654 15.356 14.892 20.488
ATOM 1975 H2 WAT 654 14.483 16.103 20.740
TER
ATOM 1976 O WAT 655 3.023 15.968 18.686
ATOM 1977 H1 WAT 655 3.755 15.684 18.138
ATOM 1978 H2 WAT 655 3.283 15.729 19.576
TER
ATOM 1979 O WAT 656 2.185 12.085 18.690
ATOM 1980 H1 WAT 656 1.556 12.553 19.239
ATOM 1981 H2 WAT 656 2.300 11.239 19.125
TER
ATOM 1982 O WAT 657 9.640 6.135 4.841
ATOM 1983 H1 WAT 657 9.559 5.221 4.570
ATOM 1984 H2 WAT 657 9.226 6.632 4.135
TER
ATOM 1985 O WAT 658 7.772 7.913 6.721
ATOM 1986 H1 WAT 658 6.996 7.433 7.011
ATOM 1987 H2 WAT 658 8.423 7.234 6.547
TER
ATOM 1988 O WAT 659 11.792 12.319 5.501
ATOM 1989 H1 WAT 659 11.330 11.548 5.830
ATOM 1990 H2 WAT 659 12.605 12.346 6.007
TER
ATOM 1991 O WAT 660 1.768 12.259 7.795
ATOM 1992 H1 WAT 660 2.071 11.369 7.616
ATOM 1993 H2 WAT 660 2.513 12.816 7.567
TER
ATOM 1994 O WAT 661 8.019 14.605 5.122
ATOM 1995 H1 WAT 661 7.400 15.061 4.551
ATOM 1996 H2 WAT 661 8.874 14.760 4.721
TER
ATOM 1997 O WAT 662 7.212 10.589 6.728
ATOM 1998 H1 WAT 662 7.143 9.648 6.567
ATOM 1999 H2 WAT 662 7.974 10.679 7.301
TER
ATOM 2000 O WAT 663 8.243 3.396 6.955
ATOM 2001 H1 WAT 663 8.619 2.523 6.843
ATOM 2002 H2 WAT 663 8.145 3.732 6.064
TER
ATOM 2003 O WAT 664 2.374 1.768 2.417
ATOM 2004 H1 WAT 664 2.480 2.669 2.724
ATOM 2005 H2 WAT 664 1.463 1.720 2.127
TER
ATOM 2006 O WAT 665 4.214 4.737 6.750
ATOM 2007 H1 WAT 665 4.722 5.235 7.390
ATOM 2008 H2 WAT 665 4.746 3.960 6.574
TER
ATOM 2009 O WAT 666 16.315 2.907 10.453
ATOM 2010 H1 WAT 666 15.611 3.296 9.934
ATOM 2011 H2 WAT 666 16.581 3.602 11.055
TER
ATOM 2012 O WAT 667 8.885 9.489 2.515
ATOM 2013 H1 WAT 667 8.267 9.954 1.951
ATOM 2014 H2 WAT 667 9.397 10.181 2.932
TER
ATOM 2015 O WAT 668 3.748 9.016 9.193
ATOM 2016 H1 WAT 668 3.415 9.643 9.835
ATOM 2017 H2 WAT 668 3.925 9.542 8.414
TER
ATOM 2018 O WAT 669 12.262 2.831 6.661
ATOM 2019 H1 WAT 669 11.557 3.119 7.241
ATOM 2020 H2 WAT 669 12.623 3.641 6.301
TER
ATOM 2021 O WAT 670 2.960 10.984 11.008
ATOM 2022 H1 WAT 670 3.577 11.659 10.727
ATOM 2023 H2 WAT 670 2.099 11.393 10.917
TER
ATOM 2024 O WAT 671 13.878 12.448 8.924
ATOM 2025 H1 WAT 671 13.194 13.118 8.915
ATOM 2026 H2 WAT 671 14.417 12.646 8.158
TER
ATOM 2027 O WAT 672 15.330 2.276 7.052
ATOM 2028 H1 WAT 672 14.383 2.310 7.183
ATOM 2029 H2 WAT 672 15.655 3.090 7.437
TER
ATOM 2030 O WAT 673 11.414 14.293 7.638
ATOM 2031 H1 WAT 673 11.426 13.889 6.770
ATOM 2032 H2 WAT 673 10.861 15.067 7.534
TER
ATOM 2033 O WAT 674 12.708 11.014 2.727
ATOM 2034 H1 WAT 674 12.598 10.072 2.852
ATOM 2035 H2 WAT 674 12.705 11.376 3.614
TER
ATOM 2036 O WAT 675 10.812 9.196 8.967
ATOM 2037 H1 WAT 675 11.229 8.982 8.132
ATOM 2038 H2 WAT 675 11.536 9.453 9.537
TER
ATOM 2039 O WAT 676 8.250 6.641 2.084
ATOM 2040 H1 WAT 676 7.323 6.575 2.312
ATOM 2041 H2 WAT 676 8.403 7.579 1.969
TER
ATOM 2042 O WAT 677 14.758 7.594 9.058
ATOM 2043 H1 WAT 677 13.930 7.664 8.583
ATOM 2044 H2 WAT 677 15.354 8.180 8.590
TER
ATOM 2045 O WAT 678 12.280 8.203 2.587
ATOM 2046 H1 WAT 678 11.661 7.865 1.940
ATOM 2047 H2 WAT 678 12.262 7.559 3.295
TER
ATOM 2048 O WAT 679 11.723 4.381 10.004
ATOM 2049 H1 WAT 679 11.310 5.207 10.258
ATOM 2050 H2 WAT 679 10.990 3.796 9.811
TER
ATOM 2051 O WAT 680 3.856 7.167 4.865
ATOM 2052 H1 WAT 680 3.452 6.455 4.370
ATOM 2053 H2 WAT 680 3.942 6.823 5.754
TER
ATOM 2054 O WAT 681 4.324 10.854 7.029
ATOM 2055 H1 WAT 681 4.027 10.249 6.350
ATOM 2056 H2 WAT 681 5.274 10.892 6.918
TER
ATOM 2057 O WAT 682 2.569 3.942 8.645
ATOM 2058 H1 WAT 682 3.120 4.051 7.871
ATOM 2059 H2 WAT 682 3.083 4.315 9.361
TER
ATOM 2060 O WAT 683 12.413 14.427 10.692
ATOM 2061 H1 WAT 683 11.936 15.235 10.499
ATOM 2062 H2 WAT 683 11.729 13.775 10.844
TER
ATOM 2063 O WAT 684 3.416 10.592 13.680
ATOM 2064 H1 WAT 684 2.519 10.816 13.928
ATOM 2065 H2 WAT 684 3.441 10.716 12.731
TER
ATOM 2066 O WAT 685 8.566 12.381 3.562
ATOM 2067 H1 WAT 685 9.006 13.124 3.148
ATOM 2068 H2 WAT 685 8.505 12.624 4.486
TER
ATOM 2069 O WAT 686 4.041 13.406 14.464
ATOM 2070 H1 WAT 686 4.013 13.810 13.597
ATOM 2071 H2 WAT 686 3.878 12.477 14.302
TER
ATOM 2072 O WAT 687 9.258 15.083 11.490
ATOM 2073 H1 WAT 687 9.772 14.993 12.293
ATOM 2074 H2 WAT 687 8.415 15.429 11.783
TER
ATOM 2075 O WAT 688 3.712 15.148 2.696
ATOM 2076 H1 WAT 688 3.536 14.232 2.483
ATOM 2077 H2 WAT 688 2.857 15.507 2.936
TER
ATOM 2078 O WAT 689 10.501 14.503 3.553
ATOM 2079 H1 WAT 689 10.956 13.722 3.867
ATOM 2080 H2 WAT 689 10.840 15.214 4.098
TER
ATOM 2081 O WAT 690 15.248 3.433 13.886
ATOM 2082 H1 WAT 690 14.633 3.941 13.357
ATOM 2083 H2 WAT 690 14.928 2.533 13.828
TER
ATOM 2084 O WAT 691 12.310 3.493 12.482
ATOM 2085 H1 WAT 691 11.460 3.194 12.803
ATOM 2086 H2 WAT 691 12.150 3.737 11.570
TER
ATOM 2087 O WAT 692 9.405 4.993 14.582
ATOM 2088 H1 WAT 692 9.731 4.160 14.242
ATOM 2089 H2 WAT 692 10.193 5.516 14.729
TER
ATOM 2090 O WAT 693 2.814 4.529 3.477
ATOM 2091 H1 WAT 693 2.588 4.312 4.381
ATOM 2092 H2 WAT 693 2.033 4.962 3.131
TER
ATOM 2093 O WAT 694 10.044 4.535 2.076
ATOM 2094 H1 WAT 694 9.445 5.259 1.892
ATOM 2095 H2 WAT 694 10.592 4.473 1.293
TER
ATOM 2096 O WAT 695 5.254 5.427 14.143
ATOM 2097 H1 WAT 695 5.158 4.487 13.993
ATOM 2098 H2 WAT 695 6.097 5.649 13.747
TER
ATOM 2099 O WAT 696 8.650 3.171 4.106
ATOM 2100 H1 WAT 696 9.043 3.489 3.293
ATOM 2101 H2 WAT 696 9.012 2.293 4.220
TER
ATOM 2102 O WAT 697 6.960 1.922 15.366
ATOM 2103 H1 WAT 697 6.270 1.729 16.000
ATOM 2104 H2 WAT 697 7.703 2.206 15.898
TER
ATOM 2105 O WAT 698 9.236 5.762 8.201
ATOM 2106 H1 WAT 698 8.504 6.271 8.550
ATOM 2107 H2 WAT 698 8.838 4.945 7.900
TER
ATOM 2108 O WAT 699 5.674 2.437 6.606
ATOM 2109 H1 WAT 699 5.677 1.996 5.757
ATOM 2110 H2 WAT 699 6.569 2.759 6.714
TER
ATOM 2111 O WAT 700 5.975 6.498 8.353
ATOM 2112 H1 WAT 700 6.342 6.023 9.099
ATOM 2113 H2 WAT 700 5.785 7.372 8.694
TER
ATOM 2114 O WAT 701 3.764 5.538 10.671
ATOM 2115 H1 WAT 701 3.460 6.418 10.896
ATOM 2116 H2 WAT 701 4.719 5.598 10.707
TER
ATOM 2117 O WAT 702 13.051 8.741 7.061
ATOM 2118 H1 WAT 702 13.771 9.237 6.670
ATOM 2119 H2 WAT 702 12.850 8.063 6.416
TER
ATOM 2120 O WAT 703 8.433 8.812 12.948
ATOM 2121 H1 WAT 703 8.367 7.892 12.693
ATOM 2122 H2 WAT 703 7.804 8.910 13.662
TER
ATOM 2123 O WAT 704 2.336 9.413 4.906
ATOM 2124 H1 WAT 704 2.854 8.609 4.852
ATOM 2125 H2 WAT 704 1.885 9.351 5.748
TER
ATOM 2126 O WAT 705 3.022 6.837 14.702
ATOM 2127 H1 WAT 705 2.722 6.983 13.805
ATOM 2128 H2 WAT 705 3.793 6.278 14.610
TER
ATOM 2129 O WAT 706 8.365 11.634 12.698
ATOM 2130 H1 WAT 706 8.379 10.702 12.480
ATOM 2131 H2 WAT 706 7.657 11.720 13.337
TER
ATOM 2132 O WAT 707 14.576 8.275 12.045
ATOM 2133 H1 WAT 707 13.851 8.868 11.848
ATOM 2134 H2 WAT 707 15.104 8.267 11.246
TER
ATOM 2135 O WAT 708 10.106 10.001 5.543
ATOM 2136 H1 WAT 708 10.458 9.404 4.883
ATOM 2137 H2 WAT 708 9.222 9.675 5.714
TER
ATOM 2138 O WAT 709 6.192 10.761 2.950
ATOM 2139 H1 WAT 709 6.880 11.308 3.331
ATOM 2140 H2 WAT 709 5.406 11.305 2.985
TER
ATOM 2141 O WAT 710 5.495 7.765 2.563
ATOM 2142 H1 WAT 710 5.951 8.576 2.789
ATOM 2143 H2 WAT 710 5.144 7.447 3.395
TER
ATOM 2144 O WAT 711 7.798 13.276 9.792
ATOM 2145 H1 WAT 711 8.443 13.482 10.469
ATOM 2146 H2 WAT 711 8.161 12.515 9.339
TER
ATOM 2147 O WAT 712 9.072 11.279 8.510
ATOM 2148 H1 WAT 712 9.714 10.578 8.623
ATOM 2149 H2 WAT 712 9.597 12.059 8.329
TER
ATOM 2150 O WAT 713 10.845 12.079 11.713
ATOM 2151 H1 WAT 713 11.181 12.665 12.391
ATOM 2152 H2 WAT 713 9.925 11.948 11.943
TER
ATOM 2153 O WAT 714 6.674 12.128 14.882
ATOM 2154 H1 WAT 714 6.354 11.409 15.427
ATOM 2155 H2 WAT 714 6.000 12.803 14.956
TER
ATOM 2156 O WAT 715 9.890 2.360 10.246
ATOM 2157 H1 WAT 715 10.258 1.540 10.574
ATOM 2158 H2 WAT 715 9.029 2.420 10.661
TER
ATOM 2159 O WAT 716 5.224 3.595 2.470
ATOM 2160 H1 WAT 716 4.516 4.063 2.912
ATOM 2161 H2 WAT 716 5.509 2.937 3.105
TER
ATOM 2162 O WAT 717 6.850 5.014 10.470
ATOM 2163 H1 WAT 717 7.348 5.489 11.135
ATOM 2164 H2 WAT 717 6.992 4.091 10.677
TER
ATOM 2165 O WAT 718 6.343 15.555 3.183
ATOM 2166 H1 WAT 718 6.598 15.517 2.261
ATOM 2167 H2 WAT 718 5.395 15.429 3.176
TER
ATOM 2168 O WAT 719 12.349 6.474 4.759
ATOM 2169 H1 WAT 719 11.408 6.489 4.933
ATOM 2170 H2 WAT 719 12.663 5.688 5.205
TER
ATOM 2171 O WAT 720 14.351 13.645 6.434
ATOM 2172 H1 WAT 720 14.476 14.468 6.906
ATOM 2173 H2 WAT 720 15.218 13.434 6.086
TER
ATOM 2174 O WAT 721 1.823 15.738 6.106
ATOM 2175 H1 WAT 721 2.559 15.190 6.377
ATOM 2176 H2 WAT 721 2.207 16.604 5.966
TER
ATOM 2177 O WAT 722 9.665 11.031 15.242
ATOM 2178 H1 WAT 722 9.059 11.054 14.501
ATOM 2179 H2 WAT 722 9.361 10.299 15.779
TER
ATOM 2180 O WAT 723 11.095 14.759 13.853
ATOM 2181 H1 WAT 723 12.047 14.675 13.803
ATOM 2182 H2 WAT 723 10.948 15.423 14.526
TER
ATOM 2183 O WAT 724 5.602 8.817 13.771
ATOM 2184 H1 WAT 724 4.837 9.386 13.687
ATOM 2185 H2 WAT 724 5.784 8.525 12.878
TER
ATOM 2186 O WAT 725 12.745 10.548 14.329
ATOM 2187 H1 WAT 725 13.486 10.886 13.826
ATOM 2188 H2 WAT 725 11.982 10.717 13.776
TER
ATOM 2189 O WAT 726 2.521 4.132 13.100
ATOM 2190 H1 WAT 726 1.991 3.642 12.473
ATOM 2191 H2 WAT 726 3.190 4.561 12.566
TER
ATOM 2192 O WAT 727 11.419 8.599 12.864
ATOM 2193 H1 WAT 727 11.833 8.754 13.714
ATOM 2194 H2 WAT 727 10.484 8.725 13.027
TER
ATOM 2195 O WAT 728 11.891 5.939 14.868
ATOM 2196 H1 WAT 728 12.474 5.184 14.780
ATOM 2197 H2 WAT 728 12.068 6.470 14.092
TER
ATOM 2198 O WAT 729 6.181 8.551 10.834
ATOM 2199 H1 WAT 729 6.600 9.395 10.662
ATOM 2200 H2 WAT 729 5.262 8.689 10.605
TER
ATOM 2201 O WAT 730 8.517 6.283 12.218
ATOM 2202 H1 WAT 730 8.637 5.687 12.957
ATOM 2203 H2 WAT 730 9.377 6.320 11.798
TER
ATOM 2204 O WAT 731 10.856 6.837 10.794
ATOM 2205 H1 WAT 731 10.329 7.361 10.191
ATOM 2206 H2 WAT 731 11.199 7.470 11.425
TER
ATOM 2207 O WAT 732 4.032 14.857 11.950
ATOM 2208 H1 WAT 732 3.494 15.581 11.631
ATOM 2209 H2 WAT 732 4.285 14.380 11.160
TER
ATOM 2210 O WAT 733 5.284 2.825 13.475
ATOM 2211 H1 WAT 733 5.874 2.517 14.163
ATOM 2212 H2 WAT 733 4.466 2.353 13.631
TER
ATOM 2213 O WAT 734 10.103 2.442 13.709
ATOM 2214 H1 WAT 734 9.415 1.780 13.644
ATOM 2215 H2 WAT 734 10.824 1.996 14.154
TER
ATOM 2216 O WAT 735 6.888 16.092 12.208
ATOM 2217 H1 WAT 735 6.814 16.995 12.516
ATOM 2218 H2 WAT 735 5.986 15.773 12.181
TER
ATOM 2219 O WAT 736 2.887 11.750 3.172
ATOM 2220 H1 WAT 736 2.586 11.627 4.072
ATOM 2221 H2 WAT 736 2.780 10.891 2.764
TER
ATOM 2222 O WAT 737 16.118 9.130 5.222
ATOM 2223 H1 WAT 737 16.488 8.346 4.816
ATOM 2224 H2 WAT 737 16.758 9.819 5.044
TER
ATOM 2225 O WAT 738 13.101 10.513 10.635
ATOM 2226 H1 WAT 738 12.287 10.943 10.898
ATOM 2227 H2 WAT 738 13.508 11.125 10.022
TER
ATOM 2228 O WAT 739 15.060 6.505 2.528
ATOM 2229 H1 WAT 739 14.684 5.738 2.096
ATOM 2230 H2 WAT 739 14.330 6.887 3.016
TER
ATOM 2231 O WAT 740 14.450 5.652 12.162
ATOM 2232 H1 WAT 740 14.219 5.423 11.262
ATOM 2233 H2 WAT 740 14.710 6.572 12.117
TER
ATOM 2234 O WAT 741 14.335 4.731 5.829
ATOM 2235 H1 WAT 741 14.859 4.237 5.198
ATOM 2236 H2 WAT 741 14.921 4.866 6.574
TER
ATOM 2237 O WAT 742 14.514 4.815 9.351
ATOM 2238 H1 WAT 742 13.564 4.781 9.466
ATOM 2239 H2 WAT 742 14.695 5.725 9.116
TER
ATOM 2240 O WAT 743 13.825 3.988 1.768
ATOM 2241 H1 WAT 743 14.321 3.755 2.553
ATOM 2242 H2 WAT 743 13.627 3.149 1.352
TER
ATOM 2243 O WAT 744 15.254 2.624 4.302
ATOM 2244 H1 WAT 744 15.144 2.470 5.240
ATOM 2245 H2 WAT 744 16.015 2.096 4.060
TER
ATOM 2246 O WAT 745 13.158 15.265 4.162
ATOM 2247 H1 WAT 745 13.754 14.944 3.486
ATOM 2248 H2 WAT 745 13.416 14.792 4.954
TER
ATOM 2249 O WAT 746 4.765 13.253 9.912
ATOM 2250 H1 WAT 746 4.524 13.520 9.025
ATOM 2251 H2 WAT 746 5.706 13.424 9.967
TER
ATOM 2252 O WAT 747 16.026 15.272 10.713
ATOM 2253 H1 WAT 747 15.532 15.669 9.996
ATOM 2254 H2 WAT 747 15.417 14.647 11.107
TER
ATOM 2255 O WAT 748 13.710 15.915 7.992
ATOM 2256 H1 WAT 748 13.250 16.666 7.618
ATOM 2257 H2 WAT 748 13.081 15.195 7.933
TER
ATOM 2258 O WAT 749 4.139 14.224 7.167
ATOM 2259 H1 WAT 749 4.656 13.612 6.642
ATOM 2260 H2 WAT 749 4.789 14.726 7.658
TER
ATOM 2261 O WAT 750 6.879 15.114 7.994
ATOM 2262 H1 WAT 750 7.167 14.860 7.117
ATOM 2263 H2 WAT 750 7.391 14.562 8.584
TER
ATOM 2264 O WAT 751 6.946 16.036 15.360
ATOM 2265 H1 WAT 751 7.873 15.800 15.404
ATOM 2266 H2 WAT 751 6.931 16.863 14.879
TER
ATOM 2267 O WAT 752 15.181 15.579 2.358
ATOM 2268 H1 WAT 752 15.356 14.892 1.714
ATOM 2269 H2 WAT 752 14.483 16.103 1.966
TER
END
wrappers/python/tests/systems/alanine-dipeptide-explicit.prmtop 0 → 100644
View file @ 3cb25ad8
This source diff could not be displayed because it is too large. You can view the blob instead.
wrappers/python/tests/systems/alanine-dipeptide-implicit.pdb 0 → 100644
View file @ 3cb25ad8
REMARK ACE
ATOM 1 1HH3 ACE 1 2.000 1.000 -0.000
ATOM 2 CH3 ACE 1 2.000 2.090 0.000
ATOM 3 2HH3 ACE 1 1.486 2.454 0.890
ATOM 4 3HH3 ACE 1 1.486 2.454 -0.890
ATOM 5 C ACE 1 3.427 2.641 -0.000
ATOM 6 O ACE 1 4.391 1.877 -0.000
ATOM 7 N ALA 2 3.555 3.970 -0.000
ATOM 8 H ALA 2 2.733 4.556 -0.000
ATOM 9 CA ALA 2 4.853 4.614 -0.000
ATOM 10 HA ALA 2 5.408 4.316 0.890
ATOM 11 CB ALA 2 5.661 4.221 -1.232
ATOM 12 1HB ALA 2 5.123 4.521 -2.131
ATOM 13 2HB ALA 2 6.630 4.719 -1.206
ATOM 14 3HB ALA 2 5.809 3.141 -1.241
ATOM 15 C ALA 2 4.713 6.129 0.000
ATOM 16 O ALA 2 3.601 6.653 0.000
ATOM 17 N NME 3 5.846 6.835 0.000
ATOM 18 H NME 3 6.737 6.359 -0.000
ATOM 19 CH3 NME 3 5.846 8.284 0.000
ATOM 20 1HH3 NME 3 4.819 8.648 0.000
ATOM 21 2HH3 NME 3 6.360 8.648 0.890
ATOM 22 3HH3 NME 3 6.360 8.648 -0.890
TER
END
wrappers/python/tests/systems/alanine-dipeptide-implicit.prmtop 0 → 100644
View file @ 3cb25ad8
%VERSION VERSION_STAMP = V0001.000 DATE = 12/02/09 14:15:18
%FLAG TITLE
%FORMAT(20a4)
ACE
%FLAG POINTERS
%FORMAT(10I8)
22 7 12 9 25 11 35 17 0 0
99 3 9 11 17 8 16 13 7 0
0 0 0 0 0 0 0 0 10 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
HH31CH3 HH32HH33C O N H CA HA CB HB1 HB2 HB3 C O N H CH3 HH31
HH32HH33
%FLAG CHARGE
%FORMAT(5E16.8)
2.04636429E+00 -6.67300626E+00 2.04636429E+00 2.04636429E+00 1.08823576E+01
-1.03484442E+01 -7.57501011E+00 4.95464337E+00 6.14091510E-01 1.49969529E+00
-3.32556975E+00 1.09880469E+00 1.09880469E+00 1.09880469E+00 1.08841798E+01
-1.03484442E+01 -7.57501011E+00 4.95464337E+00 -2.71512270E+00 1.77849648E+00
1.77849648E+00 1.77849648E+00
%FLAG MASS
%FORMAT(5E16.8)
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.00800000E+00 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 1 1 3 4 5 6 2 7
2 1 1 1 3 4 5 6 2 7
7 7
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
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6 3 2 1 7 3 5 4 3 2
1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 4 7 11 16 22 2 3 5
8 12 17 23 4 5 6 9 13 18
24 7 8 9 10 14 19 25 11 12
13 14 15 20 26 16 17 18 19 20
21 27 22 23 24 25 26 27 28
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
ACE ALA NME
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 7 17
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 3.40000000E+02
3.10000000E+02 4.34000000E+02 3.37000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
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1.52600000E+00 1.01000000E+00 1.44900000E+00
%FLAG ANGLE_FORCE_CONSTANT
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8.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01
5.00000000E+01 3.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01
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%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
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2.10137732E+00 2.03505478E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00
1.91113635E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
2.00000000E+00 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01
5.00000000E-01 8.50000000E-01 3.00000000E-01 1.55555556E-01 7.00000000E-02
1.00000000E-01 1.05000000E+01 1.00000000E+00
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00
4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00
4.00000000E+00 2.00000000E+00 2.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.14159400E+00 3.14159400E+00
%FLAG SOLTY
%FORMAT(5E16.8)
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0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
7.51607703E+03 9.71708117E+04 1.04308023E+06 8.61541883E+04 9.24822270E+05
8.19971662E+05 5.44261042E+04 6.47841731E+05 5.74393458E+05 3.79876399E+05
8.96776989E+04 9.95480466E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05
1.07193646E+02 2.56678134E+03 2.27577561E+03 1.02595236E+03 2.12601181E+03
1.39982777E-01 4.98586848E+03 6.78771368E+04 6.01816484E+04 3.69471530E+04
6.20665997E+04 5.94667300E+01 3.25969625E+03
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
2.17257828E+01 1.26919150E+02 6.75612247E+02 1.12529845E+02 5.99015525E+02
5.31102864E+02 1.11805549E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02
1.36131731E+02 7.36907417E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02
2.59456373E+00 2.06278363E+01 1.82891803E+01 1.53505284E+01 2.09604198E+01
9.37598976E-02 1.76949863E+01 1.06076943E+02 9.40505980E+01 9.21192136E+01
1.13252061E+02 1.93248820E+00 1.43076527E+01
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
3 6 3 3 9 3 0 3 3 30
33 3 30 36 3 30 39 3 24 27
5 18 21 7 54 57 5 54 60 5
54 63 5 48 51 7
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
12 15 1 12 18 2 3 12 4 42
45 1 42 48 2 24 30 6 24 42
4 18 24 8 48 54 8
%FLAG ANGLES_INC_HYDROGEN
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12 18 21 2 9 3 12 4 6 3
9 5 6 3 12 4 0 3 6 5
0 3 9 5 0 3 12 4 42 48
51 2 36 30 39 5 33 30 36 5
33 30 39 5 27 24 30 9 27 24
42 10 24 30 33 11 24 30 36 11
24 30 39 11 21 18 24 12 18 24
27 13 60 54 63 16 57 54 60 16
57 54 63 16 51 48 54 12 48 54
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%FLAG ANGLES_WITHOUT_HYDROGEN
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15 12 18 1 12 18 24 3 3 12
15 6 3 12 18 7 45 42 48 1
42 48 54 3 30 24 42 8 24 42
45 6 24 42 48 7 18 24 30 14
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15 12 18 21 1 15 12 -18 21 2
12 18 24 27 3 9 3 12 15 3
9 3 12 18 3 6 3 12 15 3
6 3 12 18 3 3 12 18 21 2
0 3 12 15 3 0 3 12 18 3
45 42 48 51 1 45 42 -48 51 2
42 48 54 57 3 42 48 54 60 3
42 48 54 63 3 39 30 24 42 9
36 30 24 42 9 33 30 24 42 9
27 24 30 33 9 27 24 30 36 9
27 24 30 39 9 27 24 42 45 3
27 24 42 48 3 24 42 48 51 2
21 18 24 27 3 21 18 24 30 3
21 18 24 42 3 18 24 30 33 9
18 24 30 36 9 18 24 30 39 9
51 48 54 57 3 51 48 54 60 3
51 48 54 63 3 12 24 -18 -21 13
42 54 -48 -51 13
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
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15 12 18 24 2 12 18 24 30 4
12 18 -24 30 5 12 18 -24 30 6
12 18 24 42 7 12 18 -24 42 8
3 12 18 24 2 45 42 48 54 2
30 24 42 45 3 30 24 42 48 10
30 24 -42 48 11 24 42 48 54 2
18 24 42 45 3 18 24 42 48 7
18 24 -42 48 8 3 18 -12 -15 12
24 48 -42 -45 12
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 4 5 6 7 3 4 5 6
7 8 9 4 5 6 7 5 6 7
6 7 8 9 10 11 15 7 8 9
8 9 10 11 12 13 14 15 16 17
9 10 11 15 10 11 12 13 14 15
16 17 18 19 11 12 13 14 15 16
17 12 13 14 15 16 17 13 14 15
14 15 15 16 17 18 19 20 21 22
17 18 19 18 19 20 21 22 19 20
21 22 20 21 22 21 22 22 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
HC CT HC HC C O N H CT H1 CT HC HC HC C O N H CT H1
H1 H1
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
M M E E M E M E M E 3 E E E M E M E M E
E E
%FLAG JOIN_ARRAY
%FORMAT(10I8)
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0 0 0 0 0 0 0 0 0 0
0 0
%FLAG IROTAT
%FORMAT(10I8)
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1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00
1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00
%FLAG SCREEN
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8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01
wrappers/python/tests/systems/explicit.top 0 → 100644
View file @ 3cb25ad8
This source diff could not be displayed because it is too large. You can view the blob instead.
wrappers/python/tests/systems/implicit.top 0 → 100644
View file @ 3cb25ad8
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