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Commit d1d74008 authored by peastman's avatar peastman
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Moved Python app layer tests into the main source tree

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wrappers/python/tests/TestAmberPrmtopFile.py 0 → 100644
View file @ d1d74008
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 @ d1d74008
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 @ d1d74008
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 @ d1d74008
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 @ d1d74008
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 @ d1d74008
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 @ d1d74008
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 @ d1d74008
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 @ d1d74008
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 @ d1d74008
%VERSION VERSION_STAMP = V0001.000 DATE = 12/02/09 14:15:18
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wrappers/python/tests/systems/explicit.top 0 → 100644
View file @ d1d74008
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 @ d1d74008
This source diff could not be displayed because it is too large. You can view the blob instead.
wrappers/python/tests/systems/lysozyme-implicit.pdb 0 → 100644
View file @ d1d74008
REMARK
ATOM 1 N MET 1 59.470 35.630 24.910
ATOM 2 H1 MET 1 58.699 35.066 25.237
ATOM 3 H2 MET 1 59.893 36.091 25.703
ATOM 4 H3 MET 1 60.038 35.074 24.287
ATOM 5 CA MET 1 58.900 36.760 24.040
ATOM 6 HA MET 1 59.167 37.709 24.505
ATOM 7 CB MET 1 59.430 36.760 22.550
ATOM 8 2HB MET 1 60.495 36.531 22.568
ATOM 9 3HB MET 1 58.901 35.981 22.001
ATOM 10 CG MET 1 59.220 38.050 21.890
ATOM 11 2HG MET 1 59.642 37.933 20.892
ATOM 12 3HG MET 1 58.138 38.161 21.816
ATOM 13 SD MET 1 59.900 39.490 22.640
ATOM 14 CE MET 1 61.720 39.330 22.270
ATOM 15 1HE MET 1 61.871 39.307 21.191
ATOM 16 2HE MET 1 62.254 40.181 22.693
ATOM 17 3HE MET 1 62.101 38.408 22.709
ATOM 18 C MET 1 57.360 36.850 24.180
ATOM 19 O MET 1 56.820 35.760 24.040
ATOM 20 N ASN 2 56.880 38.010 24.600
ATOM 21 H ASN 2 57.535 38.777 24.644
ATOM 22 CA ASN 2 55.550 38.210 25.140
ATOM 23 HA ASN 2 54.816 37.798 24.448
ATOM 24 CB ASN 2 55.380 37.510 26.520
ATOM 25 2HB ASN 2 54.297 37.386 26.501
ATOM 26 3HB ASN 2 55.853 36.544 26.696
ATOM 27 CG ASN 2 55.740 38.440 27.660
ATOM 28 OD1 ASN 2 54.860 39.090 28.240
ATOM 29 ND2 ASN 2 57.010 38.750 27.850
ATOM 30 1HD2 ASN 2 57.268 39.369 28.605
ATOM 31 2HD2 ASN 2 57.717 38.367 27.239
ATOM 32 C ASN 2 55.170 39.740 25.160
ATOM 33 O ASN 2 56.060 40.560 24.890
ATOM 34 N ILE 3 53.940 40.230 25.550
ATOM 35 H ILE 3 53.233 39.524 25.699
ATOM 36 CA ILE 3 53.540 41.620 25.590
ATOM 37 HA ILE 3 53.712 42.044 24.601
ATOM 38 CB ILE 3 52.010 41.710 25.940
ATOM 39 HB ILE 3 51.493 41.017 25.276
ATOM 40 CG2 ILE 3 51.660 41.370 27.420
ATOM 41 1HG2 ILE 3 52.176 42.063 28.084
ATOM 42 2HG2 ILE 3 50.584 41.458 27.569
ATOM 43 3HG2 ILE 3 51.975 40.351 27.643
ATOM 44 CG1 ILE 3 51.430 43.140 25.760
ATOM 45 2HG1 ILE 3 50.422 43.149 26.176
ATOM 46 3HG1 ILE 3 52.060 43.831 26.321
ATOM 47 CD1 ILE 3 51.380 43.570 24.300
ATOM 48 1HD1 ILE 3 50.750 42.880 23.739
ATOM 49 2HD1 ILE 3 50.967 44.576 24.231
ATOM 50 3HD1 ILE 3 52.387 43.562 23.884
ATOM 51 C ILE 3 54.380 42.540 26.440
ATOM 52 O ILE 3 54.530 43.710 26.150
ATOM 53 N PHE 4 54.810 42.100 27.630
ATOM 54 H PHE 4 54.598 41.164 27.945
ATOM 55 CA PHE 4 55.490 42.980 28.530
ATOM 56 HA PHE 4 54.962 43.930 28.609
ATOM 57 CB PHE 4 55.540 42.330 29.920
ATOM 58 2HB PHE 4 55.877 41.297 29.834
ATOM 59 3HB PHE 4 56.250 42.894 30.525
ATOM 60 CG PHE 4 54.280 42.300 30.670
ATOM 61 CD1 PHE 4 53.970 43.400 31.430
ATOM 62 HD1 PHE 4 54.725 44.178 31.539
ATOM 63 CE1 PHE 4 52.720 43.540 32.060
ATOM 64 HE1 PHE 4 52.545 44.431 32.663
ATOM 65 CZ PHE 4 51.720 42.580 31.930
ATOM 66 HZ PHE 4 50.700 42.676 32.301
ATOM 67 CE2 PHE 4 52.120 41.400 31.250
ATOM 68 HE2 PHE 4 51.398 40.584 31.217
ATOM 69 CD2 PHE 4 53.390 41.250 30.630
ATOM 70 HD2 PHE 4 53.647 40.315 30.133
ATOM 71 C PHE 4 57.000 43.400 27.980
ATOM 72 O PHE 4 57.520 44.490 28.200
ATOM 73 N GLU 5 57.580 42.510 27.150
ATOM 74 H GLU 5 57.127 41.609 27.200
ATOM 75 CA GLU 5 58.810 42.650 26.270
ATOM 76 HA GLU 5 59.619 43.140 26.812
ATOM 77 CB GLU 5 59.260 41.300 25.870
ATOM 78 2HB GLU 5 58.426 40.724 25.468
ATOM 79 3HB GLU 5 60.048 41.368 25.120
ATOM 80 CG GLU 5 59.800 40.610 27.110
ATOM 81 2HG GLU 5 60.547 41.293 27.514
ATOM 82 3HG GLU 5 59.050 40.400 27.873
ATOM 83 CD GLU 5 60.490 39.280 26.680
ATOM 84 OE1 GLU 5 59.910 38.200 26.980
ATOM 85 OE2 GLU 5 61.620 39.310 26.160
ATOM 86 C GLU 5 58.560 43.550 25.070
ATOM 87 O GLU 5 59.200 44.610 24.890
ATOM 88 N MET 6 57.630 43.140 24.210
ATOM 89 H MET 6 57.428 42.151 24.239
ATOM 90 CA MET 6 56.990 43.950 23.170
ATOM 91 HA MET 6 57.665 44.010 22.316
ATOM 92 CB MET 6 55.660 43.380 22.700
ATOM 93 2HB MET 6 55.761 42.295 22.678
ATOM 94 3HB MET 6 54.908 43.659 23.438
ATOM 95 CG MET 6 55.230 43.880 21.320
ATOM 96 2HG MET 6 55.253 44.969 21.356
ATOM 97 3HG MET 6 55.974 43.525 20.607
ATOM 98 SD MET 6 53.600 43.340 20.790
ATOM 99 CE MET 6 53.740 43.690 18.980
ATOM 100 1HE MET 6 54.562 43.110 18.560
ATOM 101 2HE MET 6 52.810 43.414 18.483
ATOM 102 3HE MET 6 53.931 44.752 18.829
ATOM 103 C MET 6 56.820 45.460 23.570
ATOM 104 O MET 6 57.300 46.260 22.770
ATOM 105 N LEU 7 56.130 45.700 24.700
ATOM 106 H LEU 7 55.679 44.951 25.205
ATOM 107 CA LEU 7 55.900 47.060 25.140
ATOM 108 HA LEU 7 55.673 47.697 24.285
ATOM 109 CB LEU 7 54.700 47.100 26.120
ATOM 110 2HB LEU 7 54.825 46.329 26.881
ATOM 111 3HB LEU 7 54.718 48.082 26.592
ATOM 112 CG LEU 7 53.420 46.910 25.440
ATOM 113 HG LEU 7 53.444 46.045 24.778
ATOM 114 CD1 LEU 7 52.440 46.680 26.510
ATOM 115 1HD1 LEU 7 52.415 47.545 27.173
ATOM 116 2HD1 LEU 7 51.453 46.529 26.073
ATOM 117 3HD1 LEU 7 52.724 45.795 27.080
ATOM 118 CD2 LEU 7 52.960 48.090 24.650
ATOM 119 1HD2 LEU 7 53.697 48.323 23.881
ATOM 120 2HD2 LEU 7 52.004 47.862 24.179
ATOM 121 3HD2 LEU 7 52.843 48.948 25.312
ATOM 122 C LEU 7 57.140 47.690 25.710
ATOM 123 O LEU 7 57.400 48.870 25.480
ATOM 124 N ARG 8 58.010 46.960 26.450
ATOM 125 H ARG 8 57.695 46.020 26.642
ATOM 126 CA ARG 8 59.290 47.410 27.050
ATOM 127 HA ARG 8 59.111 48.270 27.695
ATOM 128 CB ARG 8 59.920 46.290 27.890
ATOM 129 2HB ARG 8 59.198 46.049 28.670
ATOM 130 3HB ARG 8 60.033 45.435 27.224
ATOM 131 CG ARG 8 61.270 46.620 28.530
ATOM 132 2HG ARG 8 61.553 45.748 29.119
ATOM 133 3HG ARG 8 61.976 46.749 27.710
ATOM 134 CD ARG 8 61.290 47.850 29.410
ATOM 135 2HD ARG 8 60.785 48.682 28.919
ATOM 136 3HD ARG 8 60.808 47.646 30.366
ATOM 137 NE ARG 8 62.690 48.230 29.660
ATOM 138 HE ARG 8 63.014 47.814 30.521
ATOM 139 CZ ARG 8 63.550 48.920 28.930
ATOM 140 NH1 ARG 8 63.220 49.450 27.770
ATOM 141 1HH1 ARG 8 62.282 49.334 27.414
ATOM 142 2HH1 ARG 8 63.906 49.970 27.242
ATOM 143 NH2 ARG 8 64.710 49.160 29.400
ATOM 144 1HH2 ARG 8 64.959 48.823 30.319
ATOM 145 2HH2 ARG 8 65.375 49.686 28.851
ATOM 146 C ARG 8 60.260 47.910 25.910
ATOM 147 O ARG 8 61.030 48.800 25.990
ATOM 148 N ILE 9 60.220 47.120 24.810
ATOM 149 H ILE 9 59.718 46.243 24.819
ATOM 150 CA ILE 9 60.970 47.480 23.600
ATOM 151 HA ILE 9 61.996 47.814 23.752
ATOM 152 CB ILE 9 60.970 46.150 22.730
ATOM 153 HB ILE 9 59.963 45.733 22.723
ATOM 154 CG2 ILE 9 61.420 46.450 21.260
ATOM 155 1HG2 ILE 9 62.427 46.867 21.266
ATOM 156 2HG2 ILE 9 61.413 45.526 20.682
ATOM 157 3HG2 ILE 9 60.733 47.166 20.808
ATOM 158 CG1 ILE 9 61.850 45.060 23.400
ATOM 159 2HG1 ILE 9 62.909 45.302 23.315
ATOM 160 3HG1 ILE 9 61.590 44.935 24.451
ATOM 161 CD1 ILE 9 61.560 43.750 22.640
ATOM 162 1HD1 ILE 9 61.821 43.874 21.589
ATOM 163 2HD1 ILE 9 62.153 42.942 23.068
ATOM 164 3HD1 ILE 9 60.501 43.507 22.725
ATOM 165 C ILE 9 60.330 48.700 22.900
ATOM 166 O ILE 9 61.090 49.550 22.490
ATOM 167 N ASP 10 59.010 48.850 22.730
ATOM 168 H ASP 10 58.425 48.113 23.097
ATOM 169 CA ASP 10 58.390 49.900 21.990
ATOM 170 HA ASP 10 58.958 50.069 21.075
ATOM 171 CB ASP 10 56.930 49.570 21.610
ATOM 172 2HB ASP 10 56.585 48.910 22.406
ATOM 173 3HB ASP 10 56.323 50.476 21.601
ATOM 174 CG ASP 10 56.800 48.860 20.270
ATOM 175 OD1 ASP 10 57.640 49.170 19.350
ATOM 176 OD2 ASP 10 55.850 48.090 20.140
ATOM 177 C ASP 10 58.440 51.260 22.680
ATOM 178 O ASP 10 58.630 52.330 22.090
ATOM 179 N GLU 11 58.290 51.240 24.000
ATOM 180 H GLU 11 58.286 50.349 24.476
ATOM 181 CA GLU 11 58.170 52.480 24.820
ATOM 182 HA GLU 11 57.732 53.274 24.214
ATOM 183 CB GLU 11 57.270 52.250 26.060
ATOM 184 2HB GLU 11 57.783 51.494 26.654
ATOM 185 3HB GLU 11 57.272 53.197 26.599
ATOM 186 CG GLU 11 55.830 51.810 25.810
ATOM 187 2HG GLU 11 55.995 50.989 25.112
ATOM 188 3HG GLU 11 55.384 51.423 26.726
ATOM 189 CD GLU 11 54.890 52.830 25.180
ATOM 190 OE1 GLU 11 55.130 54.060 25.290
ATOM 191 OE2 GLU 11 53.840 52.430 24.680
ATOM 192 C GLU 11 59.600 52.840 25.320
ATOM 193 O GLU 11 60.150 53.870 24.910
ATOM 194 N GLY 12 60.370 51.940 25.920
ATOM 195 H GLY 12 60.032 50.988 25.924
ATOM 196 CA GLY 12 61.680 52.230 26.580
ATOM 197 2HA GLY 12 62.418 51.517 26.212
ATOM 198 3HA GLY 12 61.986 53.241 26.310
ATOM 199 C GLY 12 61.600 52.120 28.150
ATOM 200 O GLY 12 60.700 51.550 28.710
ATOM 201 N LEU 13 62.600 52.760 28.870
ATOM 202 H LEU 13 63.347 53.185 28.339
ATOM 203 CA LEU 13 62.620 52.890 30.280
ATOM 204 HA LEU 13 61.600 52.845 30.661
ATOM 205 CB LEU 13 63.430 51.780 30.930
ATOM 206 2HB LEU 13 62.918 50.834 30.754
ATOM 207 3HB LEU 13 64.367 51.795 30.373
ATOM 208 CG LEU 13 63.720 51.930 32.410
ATOM 209 HG LEU 13 64.328 52.831 32.487
ATOM 210 CD1 LEU 13 62.530 52.030 33.380
ATOM 211 1HD1 LEU 13 61.922 51.129 33.304
ATOM 212 2HD1 LEU 13 62.900 52.133 34.400
ATOM 213 3HD1 LEU 13 61.924 52.899 33.124
ATOM 214 CD2 LEU 13 64.440 50.690 32.880
ATOM 215 1HD2 LEU 13 65.372 50.579 32.326
ATOM 216 2HD2 LEU 13 64.658 50.777 33.944
ATOM 217 3HD2 LEU 13 63.810 49.817 32.709
ATOM 218 C LEU 13 63.300 54.220 30.610
ATOM 219 O LEU 13 64.410 54.440 30.100
ATOM 220 N ARG 14 62.640 55.140 31.290
ATOM 221 H ARG 14 61.695 54.891 31.545
ATOM 222 CA ARG 14 63.120 56.440 31.650
ATOM 223 HA ARG 14 64.205 56.412 31.747
ATOM 224 CB ARG 14 62.750 57.480 30.590
ATOM 225 2HB ARG 14 61.666 57.585 30.548
ATOM 226 3HB ARG 14 63.198 58.439 30.851
ATOM 227 CG ARG 14 63.270 57.030 29.230
ATOM 228 2HG ARG 14 64.338 56.835 29.325
ATOM 229 3HG ARG 14 62.756 56.107 28.961
ATOM 230 CD ARG 14 63.040 58.070 28.150
ATOM 231 2HD ARG 14 63.592 57.765 27.261
ATOM 232 3HD ARG 14 61.974 58.096 27.924
ATOM 233 NE ARG 14 63.470 59.410 28.530
ATOM 234 HE ARG 14 63.631 59.569 29.514
ATOM 235 CZ ARG 14 63.430 60.430 27.740
ATOM 236 NH1 ARG 14 63.260 60.290 26.460
ATOM 237 1HH1 ARG 14 63.156 59.366 26.066
ATOM 238 2HH1 ARG 14 63.233 61.106 25.865
ATOM 239 NH2 ARG 14 63.790 61.560 28.160
ATOM 240 1HH2 ARG 14 64.108 61.663 29.113
ATOM 241 2HH2 ARG 14 63.759 62.358 27.542
ATOM 242 C ARG 14 62.540 56.780 32.960
ATOM 243 O ARG 14 61.330 56.670 33.140
ATOM 244 N LEU 15 63.420 56.830 33.960
ATOM 245 H LEU 15 64.360 56.592 33.678
ATOM 246 CA LEU 15 63.160 57.040 35.360
ATOM 247 HA LEU 15 62.359 56.377 35.687
ATOM 248 CB LEU 15 64.400 56.750 36.190
ATOM 249 2HB LEU 15 65.233 57.309 35.764
ATOM 250 3HB LEU 15 64.230 57.078 37.216
ATOM 251 CG LEU 15 64.740 55.210 36.180
ATOM 252 HG LEU 15 64.978 54.934 35.153
ATOM 253 CD1 LEU 15 65.910 54.840 37.090
ATOM 254 1HD1 LEU 15 65.673 55.115 38.118
ATOM 255 2HD1 LEU 15 66.089 53.766 37.034
ATOM 256 3HD1 LEU 15 66.804 55.374 36.768
ATOM 257 CD2 LEU 15 63.530 54.330 36.640
ATOM 258 1HD2 LEU 15 62.686 54.493 35.970
ATOM 259 2HD2 LEU 15 63.815 53.278 36.616
ATOM 260 3HD2 LEU 15 63.245 54.605 37.655
ATOM 261 C LEU 15 62.560 58.450 35.630
ATOM 262 O LEU 15 61.740 58.610 36.540
ATOM 263 N LYS 16 63.020 59.560 35.000
ATOM 264 H LYS 16 63.863 59.430 34.459
ATOM 265 CA LYS 16 62.410 60.900 35.030
ATOM 266 HA LYS 16 62.077 61.206 36.022
ATOM 267 CB LYS 16 63.580 61.810 34.600
ATOM 268 2HB LYS 16 64.371 61.579 35.314
ATOM 269 3HB LYS 16 63.859 61.435 33.615
ATOM 270 CG LYS 16 63.380 63.340 34.530
ATOM 271 2HG LYS 16 62.887 63.568 33.585
ATOM 272 3HG LYS 16 62.731 63.629 35.357
ATOM 273 CD LYS 16 64.700 64.120 34.620
ATOM 274 2HD LYS 16 65.354 63.783 33.816
ATOM 275 3HD LYS 16 64.483 65.180 34.491
ATOM 276 CE LYS 16 65.400 63.900 35.980
ATOM 277 2HE LYS 16 64.743 64.313 36.746
ATOM 278 3HE LYS 16 65.489 62.823 36.121
ATOM 279 NZ LYS 16 66.750 64.530 36.090
ATOM 280 1HZ LYS 16 66.667 65.528 35.960
ATOM 281 2HZ LYS 16 67.137 64.340 37.004
ATOM 282 3HZ LYS 16 67.359 64.147 35.381
ATOM 283 C LYS 16 61.250 61.050 34.100
ATOM 284 O LYS 16 61.250 60.360 33.070
ATOM 285 N ILE 17 60.330 61.990 34.390
ATOM 286 H ILE 17 60.392 62.350 35.332
ATOM 287 CA ILE 17 59.220 62.500 33.500
ATOM 288 HA ILE 17 58.516 61.685 33.335
ATOM 289 CB ILE 17 58.480 63.700 34.110
ATOM 290 HB ILE 17 59.162 64.538 34.253
ATOM 291 CG2 ILE 17 57.380 64.100 33.130
ATOM 292 1HG2 ILE 17 56.698 63.262 32.987
ATOM 293 2HG2 ILE 17 56.830 64.952 33.529
ATOM 294 3HG2 ILE 17 57.826 64.372 32.173
ATOM 295 CG1 ILE 17 57.880 63.310 35.460
ATOM 296 2HG1 ILE 17 57.098 62.597 35.200
ATOM 297 3HG1 ILE 17 58.693 62.788 35.964
ATOM 298 CD1 ILE 17 57.300 64.390 36.400
ATOM 299 1HD1 ILE 17 56.486 64.912 35.896
ATOM 300 2HD1 ILE 17 56.922 63.918 37.307
ATOM 301 3HD1 ILE 17 58.082 65.103 36.661
ATOM 302 C ILE 17 59.750 62.890 32.120
ATOM 303 O ILE 17 60.590 63.760 31.930
ATOM 304 N TYR 18 59.310 62.130 31.140
ATOM 305 H TYR 18 58.907 61.230 31.357
ATOM 306 CA TYR 18 59.450 62.520 29.690
ATOM 307 HA TYR 18 59.986 63.462 29.576
ATOM 308 CB TYR 18 60.270 61.400 29.010
ATOM 309 2HB TYR 18 60.467 61.862 28.042
ATOM 310 3HB TYR 18 61.197 61.344 29.581
ATOM 311 CG TYR 18 59.720 60.000 28.800
ATOM 312 CD1 TYR 18 59.470 59.130 29.850
ATOM 313 HD1 TYR 18 59.649 59.511 30.855
ATOM 314 CE1 TYR 18 59.010 57.820 29.670
ATOM 315 HE1 TYR 18 58.844 57.165 30.525
ATOM 316 CZ TYR 18 58.740 57.360 28.370
ATOM 317 OH TYR 18 58.220 56.100 28.150
ATOM 318 HH TYR 18 58.075 55.607 28.961
ATOM 319 CE2 TYR 18 59.030 58.200 27.260
ATOM 320 HE2 TYR 18 58.885 57.835 26.243
ATOM 321 CD2 TYR 18 59.510 59.520 27.480
ATOM 322 HD2 TYR 18 59.720 60.172 26.632
ATOM 323 C TYR 18 58.040 62.710 29.120
ATOM 324 O TYR 18 57.080 62.760 29.930
ATOM 325 N LYS 19 57.830 62.750 27.840
ATOM 326 H LYS 19 58.601 62.699 27.190
ATOM 327 CA LYS 19 56.470 62.830 27.300
ATOM 328 HA LYS 19 55.794 62.707 28.146
ATOM 329 CB LYS 19 56.090 64.120 26.550
ATOM 330 2HB LYS 19 56.827 64.230 25.754
ATOM 331 3HB LYS 19 55.109 63.932 26.113
ATOM 332 CG LYS 19 56.040 65.420 27.390
ATOM 333 2HG LYS 19 55.727 65.114 28.388
ATOM 334 3HG LYS 19 57.066 65.786 27.428
ATOM 335 CD LYS 19 55.090 66.570 26.870
ATOM 336 2HD LYS 19 55.209 66.598 25.787
ATOM 337 3HD LYS 19 54.074 66.262 27.116
ATOM 338 CE LYS 19 55.360 67.990 27.460
ATOM 339 2HE LYS 19 54.823 68.116 28.400
ATOM 340 3HE LYS 19 56.427 68.131 27.630
ATOM 341 NZ LYS 19 54.890 68.970 26.500
ATOM 342 1HZ LYS 19 53.901 68.840 26.343
ATOM 343 2HZ LYS 19 55.054 69.899 26.860
ATOM 344 3HZ LYS 19 55.388 68.854 25.629
ATOM 345 C LYS 19 56.240 61.690 26.230
ATOM 346 O LYS 19 57.150 61.180 25.600
ATOM 347 N ASP 20 54.990 61.370 25.970
ATOM 348 H ASP 20 54.307 61.692 26.641
ATOM 349 CA ASP 20 54.540 60.480 24.890
ATOM 350 HA ASP 20 55.233 59.641 24.825
ATOM 351 CB ASP 20 53.150 59.940 25.100
ATOM 352 2HB ASP 20 53.075 58.945 24.661
ATOM 353 3HB ASP 20 53.073 59.864 26.185
ATOM 354 CG ASP 20 52.040 60.800 24.580
ATOM 355 OD1 ASP 20 52.160 62.020 24.720
ATOM 356 OD2 ASP 20 51.120 60.170 23.970
ATOM 357 C ASP 20 54.680 61.120 23.510
ATOM 358 O ASP 20 54.810 62.340 23.340
ATOM 359 N THR 21 54.410 60.330 22.480
ATOM 360 H THR 21 54.238 59.357 22.690
ATOM 361 CA THR 21 54.490 60.740 21.050
ATOM 362 HA THR 21 55.432 61.279 20.949
ATOM 363 CB THR 21 54.510 59.560 20.120
ATOM 364 HB THR 21 54.573 59.950 19.104
ATOM 365 CG2 THR 21 55.630 58.630 20.360
ATOM 366 1HG2 THR 21 55.567 58.239 21.376
ATOM 367 2HG2 THR 21 55.576 57.805 19.650
ATOM 368 3HG2 THR 21 56.575 59.158 20.232
ATOM 369 OG1 THR 21 53.370 58.770 20.320
ATOM 370 1HG THR 21 53.392 58.019 19.722
ATOM 371 C THR 21 53.420 61.760 20.580
ATOM 372 O THR 21 53.510 62.420 19.550
ATOM 373 N GLU 22 52.370 61.890 21.420
ATOM 374 H GLU 22 52.141 61.163 22.082
ATOM 375 CA GLU 22 51.390 63.000 21.220
ATOM 376 HA GLU 22 51.364 63.236 20.156
ATOM 377 CB GLU 22 49.950 62.670 21.690
ATOM 378 2HB GLU 22 50.024 62.364 22.734
ATOM 379 3HB GLU 22 49.380 63.596 21.623
ATOM 380 CG GLU 22 49.270 61.620 20.920
ATOM 381 2HG GLU 22 49.977 60.796 20.823
ATOM 382 3HG GLU 22 48.439 61.312 21.555
ATOM 383 CD GLU 22 48.730 62.010 19.510
ATOM 384 OE1 GLU 22 49.320 62.760 18.700
ATOM 385 OE2 GLU 22 47.650 61.550 19.100
ATOM 386 C GLU 22 51.780 64.410 21.720
ATOM 387 O GLU 22 51.850 65.320 20.940
ATOM 388 N GLY 23 52.120 64.480 23.040
ATOM 389 H GLY 23 51.935 63.652 23.587
ATOM 390 CA GLY 23 52.700 65.600 23.690
ATOM 391 2HA GLY 23 53.783 65.532 23.588
ATOM 392 3HA GLY 23 52.345 66.505 23.196
ATOM 393 C GLY 23 52.350 65.670 25.150
ATOM 394 O GLY 23 52.190 66.800 25.620
ATOM 395 N TYR 24 52.440 64.580 25.870
ATOM 396 H TYR 24 52.868 63.735 25.520
ATOM 397 CA TYR 24 51.870 64.560 27.200
ATOM 398 HA TYR 24 51.709 65.573 27.570
ATOM 399 CB TYR 24 50.510 63.840 27.130
ATOM 400 2HB TYR 24 50.666 62.779 26.934
ATOM 401 3HB TYR 24 50.167 63.972 28.156
ATOM 402 CG TYR 24 49.450 64.390 26.160
ATOM 403 CD1 TYR 24 49.030 65.710 26.110
ATOM 404 HD1 TYR 24 49.508 66.465 26.734
ATOM 405 CE1 TYR 24 47.960 66.080 25.230
ATOM 406 HE1 TYR 24 47.600 67.108 25.181
ATOM 407 CZ TYR 24 47.440 65.120 24.370
ATOM 408 OH TYR 24 46.340 65.580 23.700
ATOM 409 HH TYR 24 46.110 66.483 23.932
ATOM 410 CE2 TYR 24 47.950 63.840 24.300
ATOM 411 HE2 TYR 24 47.564 63.115 23.583
ATOM 412 CD2 TYR 24 48.980 63.480 25.170
ATOM 413 HD2 TYR 24 49.435 62.492 25.097
ATOM 414 C TYR 24 52.810 63.850 28.250
ATOM 415 O TYR 24 53.450 62.890 27.930
ATOM 416 N TYR 25 52.810 64.360 29.440
ATOM 417 H TYR 25 52.183 65.131 29.622
ATOM 418 CA TYR 25 53.680 63.940 30.480
ATOM 419 HA TYR 25 54.702 63.887 30.104
ATOM 420 CB TYR 25 53.640 64.930 31.660
ATOM 421 2HB TYR 25 52.628 65.019 32.055
ATOM 422 3HB TYR 25 54.271 64.425 32.391
ATOM 423 CG TYR 25 54.200 66.320 31.380
ATOM 424 CD1 TYR 25 55.570 66.460 31.110
ATOM 425 HD1 TYR 25 56.215 65.584 31.180
ATOM 426 CE1 TYR 25 56.120 67.720 30.750
ATOM 427 HE1 TYR 25 57.189 67.798 30.553
ATOM 428 CZ TYR 25 55.310 68.860 30.680
ATOM 429 OH TYR 25 55.870 70.020 30.400
ATOM 430 HH TYR 25 56.819 69.956 30.268
ATOM 431 CE2 TYR 25 53.900 68.720 30.880
ATOM 432 HE2 TYR 25 53.221 69.562 30.747
ATOM 433 CD2 TYR 25 53.390 67.450 31.260
ATOM 434 HD2 TYR 25 52.327 67.330 31.471
ATOM 435 C TYR 25 53.420 62.500 31.060
ATOM 436 O TYR 25 52.270 62.120 31.250
ATOM 437 N THR 26 54.550 61.770 31.090
ATOM 438 H THR 26 55.387 62.330 31.169
ATOM 439 CA THR 26 54.690 60.310 31.070
ATOM 440 HA THR 26 53.786 59.790 31.387
ATOM 441 CB THR 26 54.960 59.970 29.600
ATOM 442 HB THR 26 55.747 60.656 29.287
ATOM 443 CG2 THR 26 55.380 58.510 29.260
ATOM 444 1HG2 THR 26 54.593 57.823 29.572
ATOM 445 2HG2 THR 26 55.537 58.417 28.185
ATOM 446 3HG2 THR 26 56.304 58.266 29.784
ATOM 447 OG1 THR 26 53.800 60.220 28.870
ATOM 448 1HG THR 26 53.953 60.012 27.945
ATOM 449 C THR 26 55.880 59.930 31.920
ATOM 450 O THR 26 56.740 60.800 32.160
ATOM 451 N ILE 27 56.000 58.670 32.430
ATOM 452 H ILE 27 55.225 58.024 32.398
ATOM 453 CA ILE 27 57.200 58.260 33.100
ATOM 454 HA ILE 27 58.081 58.482 32.499
ATOM 455 CB ILE 27 57.340 58.940 34.500
ATOM 456 HB ILE 27 57.185 60.015 34.408
ATOM 457 CG2 ILE 27 56.280 58.350 35.440
ATOM 458 1HG2 ILE 27 56.434 57.275 35.533
ATOM 459 2HG2 ILE 27 56.365 58.815 36.422
ATOM 460 3HG2 ILE 27 55.287 58.540 35.033
ATOM 461 CG1 ILE 27 58.700 58.870 35.220
ATOM 462 2HG1 ILE 27 58.934 57.816 35.371
ATOM 463 3HG1 ILE 27 59.442 59.316 34.557
ATOM 464 CD1 ILE 27 58.720 59.590 36.560
ATOM 465 1HD1 ILE 27 57.979 59.145 37.223
ATOM 466 2HD1 ILE 27 59.709 59.498 37.008
ATOM 467 3HD1 ILE 27 58.486 60.644 36.410
ATOM 468 C ILE 27 57.270 56.700 33.240
ATOM 469 O ILE 27 56.300 55.950 33.240
ATOM 470 N GLY 28 58.500 56.270 33.580
ATOM 471 H GLY 28 59.218 56.973 33.685
ATOM 472 CA GLY 28 58.870 54.840 33.810
ATOM 473 2HA GLY 28 59.817 54.809 34.348
ATOM 474 3HA GLY 28 58.093 54.374 34.416
ATOM 475 C GLY 28 59.010 54.090 32.550
ATOM 476 O GLY 28 59.970 54.210 31.790
ATOM 477 N ILE 29 58.010 53.310 32.170
ATOM 478 H ILE 29 57.256 53.205 32.833
ATOM 479 CA ILE 29 57.920 52.580 30.880
ATOM 480 HA ILE 29 58.508 52.832 29.997
ATOM 481 CB ILE 29 58.080 51.100 31.190
ATOM 482 HB ILE 29 57.430 50.871 32.035
ATOM 483 CG2 ILE 29 57.720 50.170 29.990
ATOM 484 1HG2 ILE 29 58.370 50.398 29.145
ATOM 485 2HG2 ILE 29 57.857 49.129 30.283
ATOM 486 3HG2 ILE 29 56.681 50.332 29.703
ATOM 487 CG1 ILE 29 59.370 50.730 31.970
ATOM 488 2HG1 ILE 29 60.219 50.781 31.289
ATOM 489 3HG1 ILE 29 59.510 51.448 32.779
ATOM 490 CD1 ILE 29 59.270 49.350 32.540
ATOM 491 1HD1 ILE 29 59.131 48.632 31.732
ATOM 492 2HD1 ILE 29 60.185 49.113 33.082
ATOM 493 3HD1 ILE 29 58.421 49.299 33.222
ATOM 494 C ILE 29 56.540 52.950 30.340
ATOM 495 O ILE 29 55.490 52.420 30.710
ATOM 496 N GLY 30 56.530 53.960 29.520
ATOM 497 H GLY 30 57.431 54.405 29.422
ATOM 498 CA GLY 30 55.380 54.510 28.740
ATOM 499 2HA GLY 30 55.774 55.360 28.183
ATOM 500 3HA GLY 30 55.086 53.724 28.044
ATOM 501 C GLY 30 54.150 54.960 29.530
ATOM 502 O GLY 30 53.240 55.450 28.880
ATOM 503 N HIE 31 54.110 54.930 30.840
ATOM 504 H HIE 31 54.922 54.598 31.340
ATOM 505 CA HIE 31 52.840 55.240 31.640
ATOM 506 HA HIE 31 51.979 54.758 31.176
ATOM 507 CB HIE 31 52.980 54.720 33.060
ATOM 508 2HB HIE 31 52.918 53.632 33.057
ATOM 509 3HB HIE 31 53.976 55.026 33.379
ATOM 510 CG HIE 31 52.010 55.210 34.130
ATOM 511 ND1 HIE 31 50.690 54.750 34.320
ATOM 512 CE1 HIE 31 50.220 55.560 35.320
ATOM 513 HE1 HIE 31 49.181 55.453 35.633
ATOM 514 NE2 HIE 31 51.210 56.400 35.760
ATOM 515 HE2 HIE 31 51.120 57.049 36.528
ATOM 516 CD2 HIE 31 52.330 56.230 35.010
ATOM 517 HD2 HIE 31 53.208 56.850 35.193
ATOM 518 C HIE 31 52.480 56.680 31.590
ATOM 519 O HIE 31 53.270 57.420 32.200
ATOM 520 N LEU 32 51.430 57.070 30.910
ATOM 521 H LEU 32 51.096 56.329 30.311
ATOM 522 CA LEU 32 50.800 58.390 30.800
ATOM 523 HA LEU 32 51.534 59.102 30.423
ATOM 524 CB LEU 32 49.580 58.380 29.840
ATOM 525 2HB LEU 32 49.962 58.049 28.874
ATOM 526 3HB LEU 32 48.910 57.621 30.244
ATOM 527 CG LEU 32 48.800 59.720 29.660
ATOM 528 HG LEU 32 48.141 59.856 30.518
ATOM 529 CD1 LEU 32 49.730 60.880 29.560
ATOM 530 1HD1 LEU 32 50.389 60.745 28.702
ATOM 531 2HD1 LEU 32 49.155 61.798 29.435
ATOM 532 3HD1 LEU 32 50.327 60.947 30.469
ATOM 533 CD2 LEU 32 47.960 59.680 28.360
ATOM 534 1HD2 LEU 32 47.247 58.857 28.413
ATOM 535 2HD2 LEU 32 47.421 60.620 28.246
ATOM 536 3HD2 LEU 32 48.620 59.534 27.505
ATOM 537 C LEU 32 50.480 58.920 32.200
ATOM 538 O LEU 32 49.490 58.450 32.770
ATOM 539 N LEU 33 51.170 59.870 32.730
ATOM 540 H LEU 33 52.118 59.997 32.405
ATOM 541 CA LEU 33 50.740 60.610 33.900
ATOM 542 HA LEU 33 50.421 59.921 34.683
ATOM 543 CB LEU 33 51.930 61.480 34.450
ATOM 544 2HB LEU 33 52.280 62.103 33.627
ATOM 545 3HB LEU 33 51.478 62.111 35.215
ATOM 546 CG LEU 33 53.110 60.720 35.050
ATOM 547 HG LEU 33 53.512 59.953 34.388
ATOM 548 CD1 LEU 33 54.110 61.810 35.210
ATOM 549 1HD1 LEU 33 53.709 62.577 35.872
ATOM 550 2HD1 LEU 33 55.026 61.403 35.639
ATOM 551 3HD1 LEU 33 54.329 62.249 34.237
ATOM 552 CD2 LEU 33 52.780 60.090 36.400
ATOM 553 1HD2 LEU 33 51.956 59.387 36.282
ATOM 554 2HD2 LEU 33 53.655 59.563 36.779
ATOM 555 3HD2 LEU 33 52.493 60.870 37.105
ATOM 556 C LEU 33 49.420 61.410 33.800
ATOM 557 O LEU 33 48.520 61.160 34.580
ATOM 558 N THR 34 49.330 62.370 32.940
ATOM 559 H THR 34 50.139 62.610 32.385
ATOM 560 CA THR 34 48.070 63.160 32.740
ATOM 561 HA THR 34 47.297 62.395 32.806
ATOM 562 CB THR 34 47.840 64.200 33.880
ATOM 563 HB THR 34 47.611 63.660 34.798
ATOM 564 CG2 THR 34 49.080 65.080 34.100
ATOM 565 1HG2 THR 34 49.310 65.621 33.182
ATOM 566 2HG2 THR 34 48.883 65.792 34.901
ATOM 567 3HG2 THR 34 49.928 64.452 34.373
ATOM 568 OG1 THR 34 46.920 65.140 33.540
ATOM 569 1HG THR 34 46.810 65.757 34.267
ATOM 570 C THR 34 48.130 63.920 31.390
ATOM 571 O THR 34 49.230 64.280 30.940
ATOM 572 N LYS 35 47.000 64.270 30.740
ATOM 573 H LYS 35 46.148 63.775 30.962
ATOM 574 CA LYS 35 46.990 65.230 29.560
ATOM 575 HA LYS 35 47.864 65.054 28.933
ATOM 576 CB LYS 35 45.710 65.020 28.700
ATOM 577 2HB LYS 35 44.916 64.666 29.358
ATOM 578 3HB LYS 35 45.427 65.983 28.275
ATOM 579 CG LYS 35 45.930 63.990 27.550
ATOM 580 2HG LYS 35 46.880 64.254 27.086
ATOM 581 3HG LYS 35 46.019 63.016 28.031
ATOM 582 CD LYS 35 44.810 63.930 26.450
ATOM 583 2HD LYS 35 43.851 63.850 26.961
ATOM 584 3HD LYS 35 44.847 64.866 25.892
ATOM 585 CE LYS 35 44.980 62.700 25.440
ATOM 586 2HE LYS 35 45.875 62.853 24.837
ATOM 587 3HE LYS 35 45.082 61.778 26.013
ATOM 588 NZ LYS 35 43.780 62.600 24.540
ATOM 589 1HZ LYS 35 43.685 63.454 24.009
ATOM 590 2HZ LYS 35 43.898 61.821 23.907
ATOM 591 3HZ LYS 35 42.951 62.457 25.099
ATOM 592 C LYS 35 47.220 66.740 29.830
ATOM 593 O LYS 35 47.610 67.520 28.920
ATOM 594 N SER 36 47.120 67.210 31.060
ATOM 595 H SER 36 46.771 66.512 31.702
ATOM 596 CA SER 36 47.390 68.600 31.590
ATOM 597 HA SER 36 46.747 69.326 31.092
ATOM 598 CB SER 36 47.090 68.640 33.140
ATOM 599 2HB SER 36 46.042 68.404 33.326
ATOM 600 3HB SER 36 47.722 67.923 33.664
ATOM 601 OG SER 36 47.370 69.950 33.610
ATOM 602 HG SER 36 47.194 69.996 34.553
ATOM 603 C SER 36 48.810 68.930 31.260
ATOM 604 O SER 36 49.660 68.210 31.760
ATOM 605 N PRO 37 49.120 70.030 30.460
ATOM 606 CD PRO 37 48.080 70.860 29.880
ATOM 607 2HD PRO 37 47.470 71.314 30.661
ATOM 608 3HD PRO 37 47.444 70.272 29.219
ATOM 609 CG PRO 37 48.930 71.900 29.110
ATOM 610 2HG PRO 37 49.196 72.738 29.755
ATOM 611 3HG PRO 37 48.392 72.271 28.237
ATOM 612 CB PRO 37 50.200 71.080 28.680
ATOM 613 2HB PRO 37 51.039 71.741 28.463
ATOM 614 3HB PRO 37 50.099 70.347 27.880
ATOM 615 CA PRO 37 50.430 70.370 30.010
ATOM 616 HA PRO 37 51.005 69.471 29.786
ATOM 617 C PRO 37 51.110 71.140 31.140
ATOM 618 O PRO 37 51.620 72.250 30.970
ATOM 619 N SER 38 51.200 70.520 32.330
ATOM 620 H SER 38 50.850 69.572 32.320
ATOM 621 CA SER 38 51.620 71.080 33.590
ATOM 622 HA SER 38 52.235 71.952 33.367
ATOM 623 CB SER 38 50.480 71.510 34.540
ATOM 624 2HB SER 38 49.925 72.348 34.119
ATOM 625 3HB SER 38 49.799 70.679 34.724
ATOM 626 OG SER 38 51.070 71.900 35.740
ATOM 627 HG SER 38 50.388 72.175 36.357
ATOM 628 C SER 38 52.560 70.060 34.230
ATOM 629 O SER 38 52.050 69.020 34.610
ATOM 630 N LEU 39 53.860 70.290 34.310
ATOM 631 H LEU 39 54.205 71.138 33.883
ATOM 632 CA LEU 39 54.840 69.370 34.940
ATOM 633 HA LEU 39 54.771 68.347 34.569
ATOM 634 CB LEU 39 56.180 69.950 34.520
ATOM 635 2HB LEU 39 56.230 70.015 33.433
ATOM 636 3HB LEU 39 56.201 70.954 34.945
ATOM 637 CG LEU 39 57.380 69.150 35.040
ATOM 638 HG LEU 39 57.318 69.163 36.128
ATOM 639 CD1 LEU 39 57.450 67.700 34.550
ATOM 640 1HD1 LEU 39 57.513 67.686 33.462
ATOM 641 2HD1 LEU 39 58.332 67.216 34.970
ATOM 642 3HD1 LEU 39 56.556 67.165 34.869
ATOM 643 CD2 LEU 39 58.620 69.930 34.430
ATOM 644 1HD2 LEU 39 58.615 70.959 34.789
ATOM 645 2HD2 LEU 39 59.544 69.442 34.739
ATOM 646 3HD2 LEU 39 58.553 69.925 33.342
ATOM 647 C LEU 39 54.700 69.260 36.490
ATOM 648 O LEU 39 55.140 68.260 36.980
ATOM 649 N ASN 40 53.940 70.220 37.130
ATOM 650 H ASN 40 53.932 71.092 36.620
ATOM 651 CA ASN 40 53.390 70.200 38.430
ATOM 652 HA ASN 40 54.111 69.747 39.110
ATOM 653 CB ASN 40 53.050 71.600 38.940
ATOM 654 2HB ASN 40 52.609 72.092 38.073
ATOM 655 3HB ASN 40 52.363 71.667 39.783
ATOM 656 CG ASN 40 54.320 72.310 39.300
ATOM 657 OD1 ASN 40 54.950 71.990 40.320
ATOM 658 ND2 ASN 40 54.680 73.410 38.590
ATOM 659 1HD2 ASN 40 55.533 73.899 38.821
ATOM 660 2HD2 ASN 40 54.093 73.734 37.835
ATOM 661 C ASN 40 52.290 69.160 38.480
ATOM 662 O ASN 40 52.340 68.240 39.350
ATOM 663 N ALA 41 51.320 69.170 37.630
ATOM 664 H ALA 41 51.160 69.980 37.048
ATOM 665 CA ALA 41 50.300 68.090 37.630
ATOM 666 HA ALA 41 49.865 68.043 38.628
ATOM 667 CB ALA 41 49.200 68.540 36.630
ATOM 668 1HB ALA 41 49.618 68.583 35.624
ATOM 669 2HB ALA 41 48.376 67.827 36.650
ATOM 670 3HB ALA 41 48.833 69.527 36.913
ATOM 671 C ALA 41 50.890 66.730 37.420
ATOM 672 O ALA 41 50.620 65.840 38.260
ATOM 673 N ALA 42 51.880 66.540 36.520
ATOM 674 H ALA 42 52.079 67.271 35.852
ATOM 675 CA ALA 42 52.600 65.280 36.400
ATOM 676 HA ALA 42 51.883 64.491 36.172
ATOM 677 CB ALA 42 53.600 65.390 35.230
ATOM 678 1HB ALA 42 54.330 66.169 35.448
ATOM 679 2HB ALA 42 54.114 64.438 35.100
ATOM 680 3HB ALA 42 53.063 65.641 34.315
ATOM 681 C ALA 42 53.290 64.870 37.760
ATOM 682 O ALA 42 53.060 63.720 38.110
ATOM 683 N LYS 43 54.080 65.660 38.430
ATOM 684 H LYS 43 54.460 66.432 37.901
ATOM 685 CA LYS 43 54.560 65.450 39.780
ATOM 686 HA LYS 43 55.203 64.570 39.793
ATOM 687 CB LYS 43 55.380 66.680 40.320
ATOM 688 2HB LYS 43 54.755 67.563 40.189
ATOM 689 3HB LYS 43 55.549 66.510 41.383
ATOM 690 CG LYS 43 56.740 66.900 39.610
ATOM 691 2HG LYS 43 57.370 66.035 39.819
ATOM 692 3HG LYS 43 56.552 66.962 38.538
ATOM 693 CD LYS 43 57.410 68.100 40.050
ATOM 694 2HD LYS 43 56.733 68.949 39.959
ATOM 695 3HD LYS 43 57.713 67.987 41.091
ATOM 696 CE LYS 43 58.650 68.340 39.180
ATOM 697 2HE LYS 43 59.191 67.397 39.099
ATOM 698 3HE LYS 43 58.312 68.651 38.191
ATOM 699 NZ LYS 43 59.540 69.370 39.740
ATOM 700 1HZ LYS 43 59.854 69.082 40.656
ATOM 701 2HZ LYS 43 60.338 69.491 39.133
ATOM 702 3HZ LYS 43 59.039 70.244 39.815
ATOM 703 C LYS 43 53.510 65.040 40.810
ATOM 704 O LYS 43 53.840 64.310 41.690
ATOM 705 N SER 44 52.330 65.670 40.750
ATOM 706 H SER 44 52.267 66.549 40.256
ATOM 707 CA SER 44 51.150 65.220 41.550
ATOM 708 HA SER 44 51.393 65.132 42.609
ATOM 709 CB SER 44 50.050 66.310 41.380
ATOM 710 2HB SER 44 50.456 67.297 41.599
ATOM 711 3HB SER 44 49.656 66.297 40.364
ATOM 712 OG SER 44 48.990 66.010 42.310
ATOM 713 HG SER 44 48.296 66.668 42.227
ATOM 714 C SER 44 50.740 63.810 41.240
ATOM 715 O SER 44 50.710 63.000 42.150
ATOM 716 N GLU 45 50.250 63.490 40.040
ATOM 717 H GLU 45 50.326 64.158 39.286
ATOM 718 CA GLU 45 49.660 62.140 39.740
ATOM 719 HA GLU 45 48.774 61.975 40.353
ATOM 720 CB GLU 45 49.250 62.060 38.240
ATOM 721 2HB GLU 45 50.191 62.079 37.690
ATOM 722 3HB GLU 45 48.784 61.081 38.128
ATOM 723 CG GLU 45 48.320 63.130 37.690
ATOM 724 2HG GLU 45 48.827 64.094 37.739
ATOM 725 3HG GLU 45 48.074 62.901 36.653
ATOM 726 CD GLU 45 47.000 63.190 38.540
ATOM 727 OE1 GLU 45 46.030 62.470 38.170
ATOM 728 OE2 GLU 45 46.910 63.930 39.540
ATOM 729 C GLU 45 50.750 61.100 39.960
ATOM 730 O GLU 45 50.450 59.940 40.130
ATOM 731 N LEU 46 52.020 61.520 40.000
ATOM 732 H LEU 46 52.192 62.496 39.806
ATOM 733 CA LEU 46 53.180 60.640 40.240
ATOM 734 HA LEU 46 53.078 59.682 39.730
ATOM 735 CB LEU 46 54.420 61.390 39.650
ATOM 736 2HB LEU 46 54.374 61.598 38.581
ATOM 737 3HB LEU 46 54.433 62.330 40.203
ATOM 738 CG LEU 46 55.690 60.600 39.960
ATOM 739 HG LEU 46 55.704 60.334 41.017
ATOM 740 CD1 LEU 46 55.720 59.290 39.090
ATOM 741 1HD1 LEU 46 55.707 59.555 38.033
ATOM 742 2HD1 LEU 46 56.626 58.727 39.312
ATOM 743 3HD1 LEU 46 54.847 58.679 39.322
ATOM 744 CD2 LEU 46 56.840 61.460 39.430
ATOM 745 1HD2 LEU 46 56.836 62.425 39.937
ATOM 746 2HD2 LEU 46 57.788 60.956 39.618
ATOM 747 3HD2 LEU 46 56.716 61.613 38.358
ATOM 748 C LEU 46 53.280 60.340 41.790
ATOM 749 O LEU 46 53.220 59.170 42.270
ATOM 750 N ASP 47 53.420 61.400 42.630
ATOM 751 H ASP 47 53.598 62.331 42.282
ATOM 752 CA ASP 47 53.420 61.190 44.070
ATOM 753 HA ASP 47 54.259 60.546 44.331
ATOM 754 CB ASP 47 53.550 62.530 44.870
ATOM 755 2HB ASP 47 52.737 63.133 44.466
ATOM 756 3HB ASP 47 53.345 62.297 45.915
ATOM 757 CG ASP 47 54.860 63.310 44.770
ATOM 758 OD1 ASP 47 55.900 62.720 44.390
ATOM 759 OD2 ASP 47 54.810 64.520 45.140
ATOM 760 C ASP 47 52.200 60.420 44.550
ATOM 761 O ASP 47 52.320 59.610 45.500
ATOM 762 N LYS 48 51.040 60.640 43.910
ATOM 763 H LYS 48 51.095 61.373 43.217
ATOM 764 CA LYS 48 49.760 59.960 44.100
ATOM 765 HA LYS 48 49.427 60.033 45.135
ATOM 766 CB LYS 48 48.720 60.650 43.200
ATOM 767 2HB LYS 48 49.207 60.934 42.267
ATOM 768 3HB LYS 48 47.921 59.939 42.990
ATOM 769 CG LYS 48 48.130 61.900 43.870
ATOM 770 2HG LYS 48 47.454 61.578 44.662
ATOM 771 3HG LYS 48 48.948 62.476 44.303
ATOM 772 CD LYS 48 47.350 62.790 42.850
ATOM 773 2HD LYS 48 47.233 63.759 43.335
ATOM 774 3HD LYS 48 48.007 62.893 41.987
ATOM 775 CE LYS 48 45.980 62.280 42.390
ATOM 776 2HE LYS 48 46.141 61.390 41.782
ATOM 777 3HE LYS 48 45.406 62.014 43.278
ATOM 778 NZ LYS 48 45.230 63.290 41.600
ATOM 779 1HZ LYS 48 45.761 63.536 40.777
ATOM 780 2HZ LYS 48 44.338 62.906 41.322
ATOM 781 3HZ LYS 48 45.081 64.115 42.163
ATOM 782 C LYS 48 49.880 58.500 43.720
ATOM 783 O LYS 48 49.620 57.640 44.580
ATOM 784 N ALA 49 50.250 58.110 42.500
ATOM 785 H ALA 49 50.373 58.791 41.764
ATOM 786 CA ALA 49 50.290 56.670 42.140
ATOM 787 HA ALA 49 49.334 56.305 42.516
ATOM 788 CB ALA 49 50.310 56.510 40.610
ATOM 789 1HB ALA 49 51.264 56.863 40.220
ATOM 790 2HB ALA 49 50.179 55.459 40.352
ATOM 791 3HB ALA 49 49.500 57.094 40.172
ATOM 792 C ALA 49 51.370 55.840 42.830
ATOM 793 O ALA 49 51.100 54.650 43.090
ATOM 794 N ILE 50 52.470 56.460 43.240
ATOM 795 H ILE 50 52.579 57.428 42.974
ATOM 796 CA ILE 50 53.550 55.820 43.970
ATOM 797 HA ILE 50 53.629 54.759 43.731
ATOM 798 CB ILE 50 54.930 56.480 43.830
ATOM 799 HB ILE 50 54.785 57.543 44.021
ATOM 800 CG2 ILE 50 56.010 55.940 44.760
ATOM 801 1HG2 ILE 50 56.156 54.877 44.569
ATOM 802 2HG2 ILE 50 56.944 56.473 44.581
ATOM 803 3HG2 ILE 50 55.703 56.084 45.796
ATOM 804 CG1 ILE 50 55.510 56.530 42.450
ATOM 805 2HG1 ILE 50 54.719 56.922 41.810
ATOM 806 3HG1 ILE 50 56.328 57.249 42.498
ATOM 807 CD1 ILE 50 56.010 55.250 41.890
ATOM 808 1HD1 ILE 50 55.193 54.530 41.841
ATOM 809 2HD1 ILE 50 56.404 55.420 40.888
ATOM 810 3HD1 ILE 50 56.801 54.858 42.529
ATOM 811 C ILE 50 53.290 55.670 45.520
ATOM 812 O ILE 50 53.480 54.630 46.120
ATOM 813 N GLY 51 53.090 56.850 46.130
ATOM 814 H GLY 51 53.115 57.682 45.558
ATOM 815 CA GLY 51 52.840 57.000 47.560
ATOM 816 2HA GLY 51 51.794 57.271 47.700
ATOM 817 3HA GLY 51 53.035 56.044 48.045
ATOM 818 C GLY 51 53.720 58.070 48.200
ATOM 819 O GLY 51 53.270 59.120 48.700
ATOM 820 N ARG 52 54.970 57.780 48.300
ATOM 821 H ARG 52 55.213 56.819 48.109
ATOM 822 CA ARG 52 56.020 58.680 48.750
ATOM 823 HA ARG 52 55.799 59.015 49.763
ATOM 824 CB ARG 52 57.400 57.980 48.750
ATOM 825 2HB ARG 52 58.047 58.566 49.403
ATOM 826 3HB ARG 52 57.248 56.991 49.183
ATOM 827 CG ARG 52 58.050 57.840 47.390
ATOM 828 2HG ARG 52 57.287 57.698 46.625
ATOM 829 3HG ARG 52 58.632 58.733 47.161
ATOM 830 CD ARG 52 59.000 56.590 47.420
ATOM 831 2HD ARG 52 59.831 56.772 48.102
ATOM 832 3HD ARG 52 58.446 55.711 47.750
ATOM 833 NE ARG 52 59.540 56.330 46.080
ATOM 834 HE ARG 52 59.005 55.660 45.547
ATOM 835 CZ ARG 52 60.530 56.950 45.490
ATOM 836 NH1 ARG 52 61.270 57.830 46.140
ATOM 837 1HH1 ARG 52 61.073 58.032 47.110
ATOM 838 2HH1 ARG 52 62.029 58.296 45.664
ATOM 839 NH2 ARG 52 60.930 56.660 44.310
ATOM 840 1HH2 ARG 52 60.474 55.922 43.793
ATOM 841 2HH2 ARG 52 61.700 57.171 43.901
ATOM 842 C ARG 52 56.160 60.050 47.970
ATOM 843 O ARG 52 55.620 60.210 46.930
ATOM 844 N ASN 53 56.950 60.930 48.540
ATOM 845 H ASN 53 57.160 60.908 49.528
ATOM 846 CA ASN 53 57.550 62.000 47.720
ATOM 847 HA ASN 53 56.767 62.462 47.119
ATOM 848 CB ASN 53 58.230 63.100 48.580
ATOM 849 2HB ASN 53 58.850 62.506 49.252
ATOM 850 3HB ASN 53 58.856 63.814 48.045
ATOM 851 CG ASN 53 57.190 63.890 49.430
ATOM 852 OD1 ASN 53 56.290 64.440 48.870
ATOM 853 ND2 ASN 53 57.430 64.090 50.750
ATOM 854 1HD2 ASN 53 56.762 64.601 51.310
ATOM 855 2HD2 ASN 53 58.275 63.727 51.167
ATOM 856 C ASN 53 58.640 61.470 46.740
ATOM 857 O ASN 53 59.680 61.060 47.190
ATOM 858 N THR 54 58.390 61.690 45.460
ATOM 859 H THR 54 57.486 62.082 45.240
ATOM 860 CA THR 54 59.300 61.350 44.340
ATOM 861 HA THR 54 60.021 60.641 44.747
ATOM 862 CB THR 54 58.540 60.670 43.180
ATOM 863 HB THR 54 59.275 60.401 42.421
ATOM 864 CG2 THR 54 57.760 59.410 43.610
ATOM 865 1HG2 THR 54 57.025 59.679 44.368
ATOM 866 2HG2 THR 54 57.251 58.985 42.745
ATOM 867 3HG2 THR 54 58.453 58.676 44.021
ATOM 868 OG1 THR 54 57.560 61.500 42.690
ATOM 869 1HG THR 54 57.099 61.061 41.971
ATOM 870 C THR 54 60.020 62.630 43.850
ATOM 871 O THR 54 61.210 62.600 43.600
ATOM 872 N ASN 55 59.370 63.800 43.730
ATOM 873 H ASN 55 58.474 63.904 44.185
ATOM 874 CA ASN 55 59.820 64.890 42.760
ATOM 875 HA ASN 55 58.953 65.443 42.399
ATOM 876 CB ASN 55 60.790 65.890 43.470
ATOM 877 2HB ASN 55 60.486 66.024 44.508
ATOM 878 3HB ASN 55 61.777 65.429 43.437
ATOM 879 CG ASN 55 60.870 67.270 42.800
ATOM 880 OD1 ASN 55 60.360 67.490 41.700
ATOM 881 ND2 ASN 55 61.470 68.220 43.480
ATOM 882 1HD2 ASN 55 61.550 69.146 43.085
ATOM 883 2HD2 ASN 55 61.849 68.020 44.395
ATOM 884 C ASN 55 60.340 64.330 41.430
ATOM 885 O ASN 55 61.480 64.570 41.110
ATOM 886 N GLY 56 59.440 63.860 40.580
ATOM 887 H GLY 56 58.539 63.574 40.936
ATOM 888 CA GLY 56 59.700 63.730 39.090
ATOM 889 2HA GLY 56 58.713 63.590 38.649
ATOM 890 3HA GLY 56 60.095 64.701 38.793
ATOM 891 C GLY 56 60.630 62.640 38.580
ATOM 892 O GLY 56 60.810 62.520 37.350
ATOM 893 N VAL 57 61.110 61.770 39.450
ATOM 894 H VAL 57 60.790 61.955 40.390
ATOM 895 CA VAL 57 62.010 60.620 39.230
ATOM 896 HA VAL 57 61.814 60.176 38.254
ATOM 897 CB VAL 57 63.510 61.050 39.290
ATOM 898 HB VAL 57 63.872 60.917 40.310
ATOM 899 CG1 VAL 57 64.390 60.180 38.300
ATOM 900 1HG1 VAL 57 64.029 60.313 37.280
ATOM 901 2HG1 VAL 57 65.430 60.500 38.361
ATOM 902 3HG1 VAL 57 64.317 59.128 38.577
ATOM 903 CG2 VAL 57 63.820 62.500 38.940
ATOM 904 1HG2 VAL 57 63.295 63.161 39.630
ATOM 905 2HG2 VAL 57 64.893 62.672 39.019
ATOM 906 3HG2 VAL 57 63.494 62.706 37.921
ATOM 907 C VAL 57 61.790 59.540 40.300
ATOM 908 O VAL 57 61.440 59.830 41.440
ATOM 909 N ILE 58 61.880 58.270 39.880
ATOM 910 H ILE 58 62.258 58.186 38.947
ATOM 911 CA ILE 58 61.480 56.990 40.620
ATOM 912 HA ILE 58 61.471 57.041 41.709
ATOM 913 CB ILE 58 60.040 56.610 40.100
ATOM 914 HB ILE 58 59.860 55.567 40.360
ATOM 915 CG2 ILE 58 58.950 57.470 40.690
ATOM 916 1HG2 ILE 58 59.129 58.513 40.430
ATOM 917 2HG2 ILE 58 57.985 57.158 40.292
ATOM 918 3HG2 ILE 58 58.948 57.361 41.775
ATOM 919 CG1 ILE 58 59.970 56.600 38.570
ATOM 920 2HG1 ILE 58 60.131 57.631 38.255
ATOM 921 3HG1 ILE 58 60.804 55.984 38.235
ATOM 922 CD1 ILE 58 58.680 56.080 37.960
ATOM 923 1HD1 ILE 58 57.845 56.696 38.294
ATOM 924 2HD1 ILE 58 58.749 56.121 36.873
ATOM 925 3HD1 ILE 58 58.519 55.049 38.274
ATOM 926 C ILE 58 62.500 55.840 40.330
ATOM 927 O ILE 58 63.600 56.040 39.800
ATOM 928 N THR 59 62.190 54.640 40.910
ATOM 929 H THR 59 61.406 54.529 41.537
ATOM 930 CA THR 59 63.090 53.520 40.730
ATOM 931 HA THR 59 64.004 53.947 40.317
ATOM 932 CB THR 59 63.430 52.840 42.110
ATOM 933 HB THR 59 64.101 52.001 41.927
ATOM 934 CG2 THR 59 64.100 53.830 43.070
ATOM 935 1HG2 THR 59 63.429 54.669 43.254
ATOM 936 2HG2 THR 59 64.322 53.329 44.013
ATOM 937 3HG2 THR 59 65.026 54.196 42.627
ATOM 938 OG1 THR 59 62.240 52.470 42.770
ATOM 939 1HG THR 59 62.455 52.057 43.609
ATOM 940 C THR 59 62.530 52.480 39.670
ATOM 941 O THR 59 61.390 52.670 39.250
ATOM 942 N LYS 60 63.390 51.500 39.320
ATOM 943 H LYS 60 64.291 51.447 39.774
ATOM 944 CA LYS 60 63.110 50.560 38.180
ATOM 945 HA LYS 60 62.698 51.142 37.356
ATOM 946 CB LYS 60 64.340 49.810 37.680
ATOM 947 2HB LYS 60 65.090 50.573 37.472
ATOM 948 3HB LYS 60 64.672 49.193 38.515
ATOM 949 CG LYS 60 64.160 48.980 36.510
ATOM 950 2HG LYS 60 63.670 48.059 36.827
ATOM 951 3HG LYS 60 63.511 49.516 35.817
ATOM 952 CD LYS 60 65.450 48.650 35.830
ATOM 953 2HD LYS 60 65.888 49.548 35.395
ATOM 954 3HD LYS 60 66.151 48.213 36.541
ATOM 955 CE LYS 60 65.150 47.630 34.710
ATOM 956 2HE LYS 60 64.207 47.953 34.269
ATOM 957 3HE LYS 60 65.952 47.754 33.983
ATOM 958 NZ LYS 60 65.050 46.190 35.100
ATOM 959 1HZ LYS 60 64.306 46.075 35.774
ATOM 960 2HZ LYS 60 64.852 45.632 34.281
ATOM 961 3HZ LYS 60 65.924 45.890 35.508
ATOM 962 C LYS 60 62.010 49.600 38.510
ATOM 963 O LYS 60 61.050 49.490 37.740
ATOM 964 N ASP 61 61.950 48.970 39.670
ATOM 965 H ASP 61 62.863 48.935 40.101
ATOM 966 CA ASP 61 60.820 48.180 40.310
ATOM 967 HA ASP 61 60.556 47.337 39.672
ATOM 968 CB ASP 61 61.240 47.640 41.690
ATOM 969 2HB ASP 61 61.504 48.634 42.051
ATOM 970 3HB ASP 61 60.598 47.147 42.420
ATOM 971 CG ASP 61 62.520 46.810 41.490
ATOM 972 OD1 ASP 61 62.540 45.870 40.640
ATOM 973 OD2 ASP 61 63.300 46.870 42.470
ATOM 974 C ASP 61 59.480 48.900 40.330
ATOM 975 O ASP 61 58.500 48.350 39.870
ATOM 976 N GLU 62 59.470 50.100 40.890
ATOM 977 H GLU 62 60.295 50.424 41.374
ATOM 978 CA GLU 62 58.320 51.000 40.800
ATOM 979 HA GLU 62 57.458 50.602 41.336
ATOM 980 CB GLU 62 58.740 52.340 41.460
ATOM 981 2HB GLU 62 59.729 52.599 41.082
ATOM 982 3HB GLU 62 58.023 53.100 41.151
ATOM 983 CG GLU 62 58.780 52.270 42.970
ATOM 984 2HG GLU 62 57.706 52.239 43.156
ATOM 985 3HG GLU 62 59.254 51.407 43.437
ATOM 986 CD GLU 62 59.370 53.570 43.570
ATOM 987 OE1 GLU 62 60.150 54.260 42.890
ATOM 988 OE2 GLU 62 59.270 53.830 44.800
ATOM 989 C GLU 62 57.910 51.310 39.390
ATOM 990 O GLU 62 56.720 51.340 39.170
ATOM 991 N ALA 63 58.780 51.690 38.440
ATOM 992 H ALA 63 59.716 51.906 38.751
ATOM 993 CA ALA 63 58.460 51.860 37.000
ATOM 994 HA ALA 63 57.799 52.722 36.909
ATOM 995 CB ALA 63 59.720 52.120 36.170
ATOM 996 1HB ALA 63 60.388 51.262 36.244
ATOM 997 2HB ALA 63 59.443 52.276 35.127
ATOM 998 3HB ALA 63 60.227 53.008 36.547
ATOM 999 C ALA 63 57.720 50.620 36.420
ATOM 1000 O ALA 63 56.680 50.780 35.780
ATOM 1001 N GLU 64 58.330 49.450 36.550
ATOM 1002 H GLU 64 59.302 49.465 36.824
ATOM 1003 CA GLU 64 57.720 48.140 36.180
ATOM 1004 HA GLU 64 57.478 48.103 35.118
ATOM 1005 CB GLU 64 58.730 47.070 36.480
ATOM 1006 2HB GLU 64 59.072 47.188 37.508
ATOM 1007 3HB GLU 64 58.255 46.096 36.365
ATOM 1008 CG GLU 64 59.940 47.170 35.520
ATOM 1009 2HG GLU 64 59.476 46.912 34.568
ATOM 1010 3HG GLU 64 60.373 48.168 35.454
ATOM 1011 CD GLU 64 61.070 46.130 35.850
ATOM 1012 OE1 GLU 64 62.100 46.000 35.130
ATOM 1013 OE2 GLU 64 60.890 45.280 36.780
ATOM 1014 C GLU 64 56.380 47.900 36.810
ATOM 1015 O GLU 64 55.510 47.380 36.110
ATOM 1016 N LYS 65 56.190 48.310 38.100
ATOM 1017 H LYS 65 56.944 48.762 38.598
ATOM 1018 CA LYS 65 54.950 48.080 38.800
ATOM 1019 HA LYS 65 54.663 47.029 38.758
ATOM 1020 CB LYS 65 55.170 48.480 40.300
ATOM 1021 2HB LYS 65 56.033 47.891 40.611
ATOM 1022 3HB LYS 65 55.445 49.534 40.259
ATOM 1023 CG LYS 65 54.040 48.290 41.300
ATOM 1024 2HG LYS 65 53.144 48.799 40.944
ATOM 1025 3HG LYS 65 53.830 47.227 41.421
ATOM 1026 CD LYS 65 54.460 48.880 42.640
ATOM 1027 2HD LYS 65 55.469 48.564 42.905
ATOM 1028 3HD LYS 65 54.415 49.969 42.617
ATOM 1029 CE LYS 65 53.470 48.350 43.680
ATOM 1030 2HE LYS 65 52.487 48.363 43.209
ATOM 1031 3HE LYS 65 53.759 47.320 43.889
ATOM 1032 NZ LYS 65 53.420 49.110 44.940
ATOM 1033 1HZ LYS 65 53.152 50.064 44.747
ATOM 1034 2HZ LYS 65 52.743 48.689 45.560
ATOM 1035 3HZ LYS 65 54.331 49.098 45.377
ATOM 1036 C LYS 65 53.820 48.890 38.160
ATOM 1037 O LYS 65 52.820 48.290 37.710
ATOM 1038 N LEU 66 54.110 50.220 38.030
ATOM 1039 H LEU 66 54.925 50.557 38.522
ATOM 1040 CA LEU 66 53.280 51.200 37.290
ATOM 1041 HA LEU 66 52.361 51.328 37.862
ATOM 1042 CB LEU 66 53.920 52.620 37.040
ATOM 1043 2HB LEU 66 54.856 52.437 36.512
ATOM 1044 3HB LEU 66 53.230 53.149 36.383
ATOM 1045 CG LEU 66 54.200 53.490 38.310
ATOM 1046 HG LEU 66 54.711 52.885 39.059
ATOM 1047 CD1 LEU 66 55.080 54.680 37.930
ATOM 1048 1HD1 LEU 66 54.570 55.285 37.181
ATOM 1049 2HD1 LEU 66 55.275 55.286 38.815
ATOM 1050 3HD1 LEU 66 56.024 54.319 37.523
ATOM 1051 CD2 LEU 66 52.930 54.040 38.950
ATOM 1052 1HD2 LEU 66 52.287 53.213 39.252
ATOM 1053 2HD2 LEU 66 53.192 54.634 39.825
ATOM 1054 3HD2 LEU 66 52.402 54.666 38.231
ATOM 1055 C LEU 66 52.820 50.750 35.970
ATOM 1056 O LEU 66 51.620 50.800 35.620
ATOM 1057 N PHE 67 53.820 50.260 35.190
ATOM 1058 H PHE 67 54.748 50.461 35.536
ATOM 1059 CA PHE 67 53.690 49.600 33.870
ATOM 1060 HA PHE 67 53.171 50.246 33.162
ATOM 1061 CB PHE 67 55.080 49.320 33.340
ATOM 1062 2HB PHE 67 55.539 50.227 32.947
ATOM 1063 3HB PHE 67 55.664 48.955 34.185
ATOM 1064 CG PHE 67 55.190 48.270 32.250
ATOM 1065 CD1 PHE 67 54.510 48.460 31.040
ATOM 1066 HD1 PHE 67 53.879 49.346 30.969
ATOM 1067 CE1 PHE 67 54.610 47.570 29.940
ATOM 1068 HE1 PHE 67 53.953 47.664 29.076
ATOM 1069 CZ PHE 67 55.610 46.520 29.980
ATOM 1070 HZ PHE 67 55.885 45.931 29.106
ATOM 1071 CE2 PHE 67 56.250 46.270 31.250
ATOM 1072 HE2 PHE 67 56.925 45.419 31.342
ATOM 1073 CD2 PHE 67 56.010 47.120 32.380
ATOM 1074 HD2 PHE 67 56.459 46.884 33.345
ATOM 1075 C PHE 67 52.790 48.360 33.930
ATOM 1076 O PHE 67 51.810 48.290 33.220
ATOM 1077 N ASN 68 52.980 47.500 34.930
ATOM 1078 H ASN 68 53.832 47.629 35.456
ATOM 1079 CA ASN 68 52.130 46.290 35.230
ATOM 1080 HA ASN 68 52.034 45.705 34.315
ATOM 1081 CB ASN 68 52.710 45.390 36.330
ATOM 1082 2HB ASN 68 53.229 45.921 37.128
ATOM 1083 3HB ASN 68 51.867 44.841 36.749
ATOM 1084 CG ASN 68 53.660 44.410 35.710
ATOM 1085 OD1 ASN 68 53.250 43.310 35.280
ATOM 1086 ND2 ASN 68 54.960 44.820 35.540
ATOM 1087 1HD2 ASN 68 55.634 44.192 35.126
ATOM 1088 2HD2 ASN 68 55.236 45.747 35.830
ATOM 1089 C ASN 68 50.600 46.650 35.540
ATOM 1090 O ASN 68 49.710 46.050 34.850
ATOM 1091 N GLN 69 50.410 47.680 36.380
ATOM 1092 H GLN 69 51.212 47.949 36.932
ATOM 1093 CA GLN 69 49.170 48.370 36.600
ATOM 1094 HA GLN 69 48.372 47.681 36.875
ATOM 1095 CB GLN 69 49.400 49.340 37.760
ATOM 1096 2HB GLN 69 50.281 49.926 37.498
ATOM 1097 3HB GLN 69 48.527 49.992 37.791
ATOM 1098 CG GLN 69 49.610 48.680 39.170
ATOM 1099 2HG GLN 69 48.647 48.230 39.412
ATOM 1100 3HG GLN 69 50.385 47.913 39.194
ATOM 1101 CD GLN 69 49.930 49.720 40.210
ATOM 1102 OE1 GLN 69 49.720 50.930 39.950
ATOM 1103 NE2 GLN 69 50.510 49.350 41.280
ATOM 1104 1HE2 GLN 69 50.734 50.031 41.991
ATOM 1105 2HE2 GLN 69 50.744 48.377 41.413
ATOM 1106 C GLN 69 48.570 49.140 35.370
ATOM 1107 O GLN 69 47.390 49.230 35.140
ATOM 1108 N ASP 70 49.400 49.580 34.390
ATOM 1109 H ASP 70 50.376 49.551 34.647
ATOM 1110 CA ASP 70 49.030 50.210 33.090
ATOM 1111 HA ASP 70 48.039 50.657 33.161
ATOM 1112 CB ASP 70 50.040 51.310 32.730
ATOM 1113 2HB ASP 70 50.572 51.709 33.594
ATOM 1114 3HB ASP 70 50.744 50.796 32.076
ATOM 1115 CG ASP 70 49.400 52.420 31.990
ATOM 1116 OD1 ASP 70 49.640 52.510 30.750
ATOM 1117 OD2 ASP 70 48.570 53.120 32.610
ATOM 1118 C ASP 70 48.820 49.270 31.930
ATOM 1119 O ASP 70 48.060 49.640 31.030
ATOM 1120 N VAL 71 49.390 48.030 31.870
ATOM 1121 H VAL 71 50.066 47.759 32.570
ATOM 1122 CA VAL 71 49.030 47.020 30.780
ATOM 1123 HA VAL 71 48.992 47.579 29.845
ATOM 1124 CB VAL 71 50.020 45.800 30.600
ATOM 1125 HB VAL 71 50.097 45.302 31.566
ATOM 1126 CG1 VAL 71 49.580 44.800 29.550
ATOM 1127 1HG1 VAL 71 49.503 45.297 28.583
ATOM 1128 2HG1 VAL 71 50.311 43.994 29.486
ATOM 1129 3HG1 VAL 71 48.609 44.388 29.824
ATOM 1130 CG2 VAL 71 51.430 46.250 30.160
ATOM 1131 1HG2 VAL 71 51.850 46.917 30.912
ATOM 1132 2HG2 VAL 71 52.073 45.377 30.050
ATOM 1133 3HG2 VAL 71 51.364 46.774 29.207
ATOM 1134 C VAL 71 47.670 46.500 31.230
ATOM 1135 O VAL 71 46.720 46.520 30.430
ATOM 1136 N ASP 72 47.520 46.070 32.500
ATOM 1137 H ASP 72 48.369 45.743 32.938
ATOM 1138 CA ASP 72 46.210 45.750 33.160
ATOM 1139 HA ASP 72 45.794 44.852 32.704
ATOM 1140 CB ASP 72 46.370 45.500 34.720
ATOM 1141 2HB ASP 72 47.003 44.655 34.992
ATOM 1142 3HB ASP 72 46.839 46.426 35.052
ATOM 1143 CG ASP 72 44.990 45.350 35.400
ATOM 1144 OD1 ASP 72 44.480 44.210 35.340
ATOM 1145 OD2 ASP 72 44.550 46.310 36.090
ATOM 1146 C ASP 72 45.030 46.610 32.770
ATOM 1147 O ASP 72 43.950 46.100 32.320
ATOM 1148 N ALA 73 45.100 47.890 33.110
ATOM 1149 H ALA 73 45.847 48.094 33.758
ATOM 1150 CA ALA 73 44.200 49.000 32.700
ATOM 1151 HA ALA 73 43.298 48.988 33.312
ATOM 1152 CB ALA 73 44.910 50.320 32.910
ATOM 1153 1HB ALA 73 45.811 50.350 32.297
ATOM 1154 2HB ALA 73 44.249 51.138 32.624
ATOM 1155 3HB ALA 73 45.183 50.423 33.960
ATOM 1156 C ALA 73 43.760 48.840 31.250
ATOM 1157 O ALA 73 42.610 48.810 30.940
ATOM 1158 N ALA 74 44.750 48.820 30.340
ATOM 1159 H ALA 74 45.664 48.938 30.753
ATOM 1160 CA ALA 74 44.650 48.750 28.870
ATOM 1161 HA ALA 74 44.115 49.658 28.591
ATOM 1162 CB ALA 74 46.100 48.800 28.230
ATOM 1163 1HB ALA 74 46.645 47.893 28.493
ATOM 1164 2HB ALA 74 46.017 48.872 27.146
ATOM 1165 3HB ALA 74 46.636 49.669 28.611
ATOM 1166 C ALA 74 43.880 47.560 28.300
ATOM 1167 O ALA 74 42.920 47.690 27.500
ATOM 1168 N VAL 75 44.270 46.370 28.720
ATOM 1169 H VAL 75 45.087 46.384 29.314
ATOM 1170 CA VAL 75 43.620 45.030 28.420
ATOM 1171 HA VAL 75 43.519 44.756 27.370
ATOM 1172 CB VAL 75 44.240 43.860 29.170
ATOM 1173 HB VAL 75 44.466 44.269 30.155
ATOM 1174 CG1 VAL 75 43.450 42.530 29.330
ATOM 1175 1HG1 VAL 75 43.224 42.120 28.346
ATOM 1176 2HG1 VAL 75 44.051 41.815 29.891
ATOM 1177 3HG1 VAL 75 42.520 42.721 29.865
ATOM 1178 CG2 VAL 75 45.720 43.540 28.710
ATOM 1179 1HG2 VAL 75 46.351 44.412 28.881
ATOM 1180 2HG2 VAL 75 46.105 42.696 29.283
ATOM 1181 3HG2 VAL 75 45.725 43.291 27.649
ATOM 1182 C VAL 75 42.150 45.060 28.820
ATOM 1183 O VAL 75 41.270 44.740 28.060
ATOM 1184 N ARG 76 41.830 45.580 30.050
ATOM 1185 H ARG 76 42.571 45.785 30.705
ATOM 1186 CA ARG 76 40.400 45.750 30.510
ATOM 1187 HA ARG 76 39.896 44.787 30.432
ATOM 1188 CB ARG 76 40.280 46.270 32.020
ATOM 1189 2HB ARG 76 41.080 46.988 32.199
ATOM 1190 3HB ARG 76 39.316 46.765 32.136
ATOM 1191 CG ARG 76 40.390 45.110 33.040
ATOM 1192 2HG ARG 76 39.602 44.388 32.826
ATOM 1193 3HG ARG 76 41.362 44.633 32.915
ATOM 1194 CD ARG 76 40.250 45.600 34.460
ATOM 1195 2HD ARG 76 39.329 46.178 34.532
ATOM 1196 3HD ARG 76 40.186 44.732 35.116
ATOM 1197 NE ARG 76 41.340 46.420 34.890
ATOM 1198 HE ARG 76 42.241 46.082 34.583
ATOM 1199 CZ ARG 76 41.280 47.600 35.510
ATOM 1200 NH1 ARG 76 40.200 48.090 36.000
ATOM 1201 1HH1 ARG 76 39.335 47.574 35.925
ATOM 1202 2HH1 ARG 76 40.220 48.990 36.458
ATOM 1203 NH2 ARG 76 42.340 48.210 35.750
ATOM 1204 1HH2 ARG 76 43.224 47.807 35.475
ATOM 1205 2HH2 ARG 76 42.309 49.104 36.219
ATOM 1206 C ARG 76 39.650 46.700 29.490
ATOM 1207 O ARG 76 38.530 46.450 29.230
ATOM 1208 N GLY 77 40.390 47.730 28.890
ATOM 1209 H GLY 77 41.293 47.948 29.286
ATOM 1210 CA GLY 77 39.930 48.510 27.720
ATOM 1211 2HA GLY 77 39.199 49.230 28.089
ATOM 1212 3HA GLY 77 40.800 49.042 27.334
ATOM 1213 C GLY 77 39.280 47.670 26.550
ATOM 1214 O GLY 77 38.200 47.890 26.010
ATOM 1215 N ILE 78 40.090 46.730 26.190
ATOM 1216 H ILE 78 41.062 46.802 26.456
ATOM 1217 CA ILE 78 39.710 45.710 25.170
ATOM 1218 HA ILE 78 39.138 46.190 24.376
ATOM 1219 CB ILE 78 40.910 44.970 24.560
ATOM 1220 HB ILE 78 41.366 44.384 25.358
ATOM 1221 CG2 ILE 78 40.540 44.030 23.370
ATOM 1222 1HG2 ILE 78 40.085 44.616 22.571
ATOM 1223 2HG2 ILE 78 41.441 43.545 22.995
ATOM 1224 3HG2 ILE 78 39.835 43.272 23.711
ATOM 1225 CG1 ILE 78 41.990 45.990 24.070
ATOM 1226 2HG1 ILE 78 41.584 46.601 23.264
ATOM 1227 3HG1 ILE 78 42.293 46.634 24.896
ATOM 1228 CD1 ILE 78 43.270 45.170 23.530
ATOM 1229 1HD1 ILE 78 42.968 44.526 22.704
ATOM 1230 2HD1 ILE 78 44.031 45.870 23.185
ATOM 1231 3HD1 ILE 78 43.677 44.559 24.336
ATOM 1232 C ILE 78 38.580 44.840 25.660
ATOM 1233 O ILE 78 37.610 44.650 24.930
ATOM 1234 N LEU 79 38.710 44.190 26.780
ATOM 1235 H LEU 79 39.578 44.251 27.292
ATOM 1236 CA LEU 79 37.660 43.320 27.300
ATOM 1237 HA LEU 79 37.409 42.496 26.633
ATOM 1238 CB LEU 79 38.290 42.750 28.560
ATOM 1239 2HB LEU 79 38.567 43.685 29.047
ATOM 1240 3HB LEU 79 37.501 42.262 29.132
ATOM 1241 CG LEU 79 39.500 41.840 28.490
ATOM 1242 HG LEU 79 40.312 42.420 28.051
ATOM 1243 CD1 LEU 79 39.940 41.290 29.830
ATOM 1244 1HD1 LEU 79 39.129 40.710 30.269
ATOM 1245 2HD1 LEU 79 40.811 40.649 29.692
ATOM 1246 3HD1 LEU 79 40.198 42.114 30.495
ATOM 1247 CD2 LEU 79 39.250 40.710 27.470
ATOM 1248 1HD2 LEU 79 39.068 41.142 26.486
ATOM 1249 2HD2 LEU 79 40.124 40.060 27.425
ATOM 1250 3HD2 LEU 79 38.381 40.128 27.777
ATOM 1251 C LEU 79 36.310 43.990 27.580
ATOM 1252 O LEU 79 35.240 43.540 27.130
ATOM 1253 N ARG 80 36.340 45.190 28.190
ATOM 1254 H ARG 80 37.138 45.458 28.748
ATOM 1255 CA ARG 80 35.150 46.090 28.180
ATOM 1256 HA ARG 80 34.318 45.603 28.688
ATOM 1257 CB ARG 80 35.460 47.410 28.900
ATOM 1258 2HB ARG 80 36.413 47.799 28.541
ATOM 1259 3HB ARG 80 34.670 48.130 28.685
ATOM 1260 CG ARG 80 35.540 47.180 30.400
ATOM 1261 2HG ARG 80 34.658 46.600 30.671
ATOM 1262 3HG ARG 80 36.435 46.583 30.574
ATOM 1263 CD ARG 80 35.600 48.470 31.270
ATOM 1264 2HD ARG 80 34.669 49.012 31.103
ATOM 1265 3HD ARG 80 35.653 48.152 32.311
ATOM 1266 NE ARG 80 36.710 49.360 31.000
ATOM 1267 HE ARG 80 37.427 49.269 31.705
ATOM 1268 CZ ARG 80 36.920 50.170 30.000
ATOM 1269 NH1 ARG 80 36.040 50.550 29.160
ATOM 1270 1HH1 ARG 80 35.090 50.217 29.243
ATOM 1271 2HH1 ARG 80 36.297 51.182 28.415
ATOM 1272 NH2 ARG 80 38.050 50.700 29.830
ATOM 1273 1HH2 ARG 80 38.802 50.497 30.473
ATOM 1274 2HH2 ARG 80 38.199 51.326 29.051
ATOM 1275 C ARG 80 34.580 46.330 26.750
ATOM 1276 O ARG 80 33.370 46.010 26.460
ATOM 1277 N ASN 81 35.270 47.000 25.850
ATOM 1278 H ASN 81 36.204 47.244 26.148
ATOM 1279 CA ASN 81 34.760 47.610 24.690
ATOM 1280 HA ASN 81 33.854 48.169 24.925
ATOM 1281 CB ASN 81 35.800 48.580 24.120
ATOM 1282 2HB ASN 81 35.975 49.355 24.866
ATOM 1283 3HB ASN 81 36.726 48.035 23.938
ATOM 1284 CG ASN 81 35.360 49.250 22.810
ATOM 1285 OD1 ASN 81 35.100 48.570 21.770
ATOM 1286 ND2 ASN 81 35.290 50.560 22.850
ATOM 1287 1HD2 ASN 81 35.008 51.073 22.027
ATOM 1288 2HD2 ASN 81 35.519 51.049 23.704
ATOM 1289 C ASN 81 34.100 46.600 23.740
ATOM 1290 O ASN 81 34.620 45.500 23.510
ATOM 1291 N ALA 82 32.880 46.920 23.270
ATOM 1292 H ALA 82 32.603 47.853 23.541
ATOM 1293 CA ALA 82 31.910 46.090 22.510
ATOM 1294 HA ALA 82 31.882 45.053 22.843
ATOM 1295 CB ALA 82 30.550 46.730 22.790
ATOM 1296 1HB ALA 82 30.559 47.767 22.453
ATOM 1297 2HB ALA 82 29.773 46.182 22.256
ATOM 1298 3HB ALA 82 30.346 46.698 23.860
ATOM 1299 C ALA 82 32.300 46.030 21.000
ATOM 1300 O ALA 82 32.110 45.000 20.320
ATOM 1301 N LYS 83 33.160 46.980 20.450
ATOM 1302 H LYS 83 33.371 47.768 21.045
ATOM 1303 CA LYS 83 33.700 46.970 19.110
ATOM 1304 HA LYS 83 32.939 46.601 18.422
ATOM 1305 CB LYS 83 34.130 48.360 18.660
ATOM 1306 2HB LYS 83 33.399 49.056 19.071
ATOM 1307 3HB LYS 83 35.103 48.544 19.116
ATOM 1308 CG LYS 83 34.230 48.560 17.160
ATOM 1309 2HG LYS 83 34.589 49.569 16.957
ATOM 1310 3HG LYS 83 34.933 47.836 16.749
ATOM 1311 CD LYS 83 32.820 48.360 16.490
ATOM 1312 2HD LYS 83 32.136 47.851 17.169
ATOM 1313 3HD LYS 83 32.391 49.317 16.193
ATOM 1314 CE LYS 83 33.040 47.510 15.270
ATOM 1315 2HE LYS 83 33.856 47.939 14.688
ATOM 1316 3HE LYS 83 33.312 46.504 15.590
ATOM 1317 NZ LYS 83 31.840 47.450 14.450
ATOM 1318 1HZ LYS 83 31.588 48.382 14.153
ATOM 1319 2HZ LYS 83 32.015 46.874 13.639
ATOM 1320 3HZ LYS 83 31.084 47.052 14.989
ATOM 1321 C LYS 83 34.870 45.940 19.140
ATOM 1322 O LYS 83 34.940 45.100 18.250
ATOM 1323 N LEU 84 35.710 46.160 20.160
ATOM 1324 H LEU 84 35.413 46.768 20.910
ATOM 1325 CA LEU 84 37.100 45.540 20.240
ATOM 1326 HA LEU 84 37.610 45.583 19.277
ATOM 1327 CB LEU 84 37.900 46.350 21.250
ATOM 1328 2HB LEU 84 37.341 46.342 22.186
ATOM 1329 3HB LEU 84 38.801 45.747 21.361
ATOM 1330 CG LEU 84 38.290 47.790 20.900
ATOM 1331 HG LEU 84 37.387 48.351 20.660
ATOM 1332 CD1 LEU 84 39.030 48.480 22.110
ATOM 1333 1HD1 LEU 84 39.934 47.920 22.351
ATOM 1334 2HD1 LEU 84 39.297 49.501 21.838
ATOM 1335 3HD1 LEU 84 38.371 48.496 22.978
ATOM 1336 CD2 LEU 84 39.280 47.620 19.750
ATOM 1337 1HD2 LEU 84 38.790 47.109 18.921
ATOM 1338 2HD2 LEU 84 39.626 48.600 19.420
ATOM 1339 3HD2 LEU 84 40.132 47.030 20.087
ATOM 1340 C LEU 84 37.060 44.040 20.690
ATOM 1341 O LEU 84 37.640 43.230 20.000
ATOM 1342 N LYS 85 36.360 43.670 21.720
ATOM 1343 H LYS 85 35.927 44.393 22.277
ATOM 1344 CA LYS 85 36.320 42.340 22.200
ATOM 1345 HA LYS 85 37.316 42.014 22.500
ATOM 1346 CB LYS 85 35.400 42.270 23.410
ATOM 1347 2HB LYS 85 35.649 43.173 23.967
ATOM 1348 3HB LYS 85 34.406 42.374 22.976
ATOM 1349 CG LYS 85 35.420 41.060 24.360
ATOM 1350 2HG LYS 85 36.473 40.938 24.612
ATOM 1351 3HG LYS 85 34.874 41.403 25.239
ATOM 1352 CD LYS 85 34.840 39.700 23.890
ATOM 1353 2HD LYS 85 33.864 39.807 23.417
ATOM 1354 3HD LYS 85 35.514 39.173 23.215
ATOM 1355 CE LYS 85 34.690 38.890 25.210
ATOM 1356 2HE LYS 85 35.655 38.940 25.715
ATOM 1357 3HE LYS 85 33.940 39.409 25.807
ATOM 1358 NZ LYS 85 34.310 37.530 25.050
ATOM 1359 1HZ LYS 85 35.005 37.049 24.497
ATOM 1360 2HZ LYS 85 34.239 37.091 25.957
ATOM 1361 3HZ LYS 85 33.416 37.483 24.582
ATOM 1362 C LYS 85 36.010 41.200 21.180
ATOM 1363 O LYS 85 36.660 40.180 21.270
ATOM 1364 N PRO 86 34.990 41.200 20.340
ATOM 1365 CD PRO 86 34.100 42.340 20.050
ATOM 1366 2HD PRO 86 34.513 42.955 19.251
ATOM 1367 3HD PRO 86 33.958 42.951 20.941
ATOM 1368 CG PRO 86 32.850 41.630 19.640
ATOM 1369 2HG PRO 86 32.226 42.300 19.049
ATOM 1370 3HG PRO 86 32.302 41.312 20.527
ATOM 1371 CB PRO 86 33.300 40.440 18.830
ATOM 1372 2HB PRO 86 33.473 40.800 17.816
ATOM 1373 3HB PRO 86 32.614 39.593 18.803
ATOM 1374 CA PRO 86 34.680 40.000 19.490
ATOM 1375 HA PRO 86 34.612 39.120 20.130
ATOM 1376 C PRO 86 35.760 39.790 18.460
ATOM 1377 O PRO 86 36.040 38.650 18.110
ATOM 1378 N VAL 87 36.360 40.880 17.960
ATOM 1379 H VAL 87 35.846 41.747 17.892
ATOM 1380 CA VAL 87 37.650 40.780 17.270
ATOM 1381 HA VAL 87 37.692 39.929 16.591
ATOM 1382 CB VAL 87 38.110 42.040 16.510
ATOM 1383 HB VAL 87 38.465 42.772 17.236
ATOM 1384 CG1 VAL 87 39.290 41.700 15.470
ATOM 1385 1HG1 VAL 87 38.935 40.969 14.744
ATOM 1386 2HG1 VAL 87 39.591 42.610 14.951
ATOM 1387 3HG1 VAL 87 40.144 41.291 16.010
ATOM 1388 CG2 VAL 87 36.990 42.850 15.810
ATOM 1389 1HG2 VAL 87 36.268 43.189 16.553
ATOM 1390 2HG2 VAL 87 37.425 43.713 15.307
ATOM 1391 3HG2 VAL 87 36.488 42.218 15.077
ATOM 1392 C VAL 87 38.740 40.210 18.110
ATOM 1393 O VAL 87 39.340 39.250 17.700
ATOM 1394 N TYR 88 39.030 40.730 19.310
ATOM 1395 H TYR 88 38.608 41.621 19.528
ATOM 1396 CA TYR 88 40.080 40.220 20.200
ATOM 1397 HA TYR 88 41.036 40.221 19.677
ATOM 1398 CB TYR 88 40.200 41.060 21.400
ATOM 1399 2HB TYR 88 40.557 41.994 20.967
ATOM 1400 3HB TYR 88 39.172 41.187 21.740
ATOM 1401 CG TYR 88 41.080 40.680 22.580
ATOM 1402 CD1 TYR 88 42.450 41.110 22.550
ATOM 1403 HD1 TYR 88 42.922 41.628 21.715
ATOM 1404 CE1 TYR 88 43.190 40.820 23.700
ATOM 1405 HE1 TYR 88 44.204 41.219 23.720
ATOM 1406 CZ TYR 88 42.640 40.170 24.880
ATOM 1407 OH TYR 88 43.430 39.950 25.930
ATOM 1408 HH TYR 88 44.329 40.259 25.794
ATOM 1409 CE2 TYR 88 41.300 39.650 24.790
ATOM 1410 HE2 TYR 88 40.857 39.076 25.604
ATOM 1411 CD2 TYR 88 40.580 39.890 23.650
ATOM 1412 HD2 TYR 88 39.581 39.468 23.537
ATOM 1413 C TYR 88 39.960 38.710 20.450
ATOM 1414 O TYR 88 40.980 37.980 20.450
ATOM 1415 N ASP 89 38.740 38.230 20.680
ATOM 1416 H ASP 89 38.058 38.949 20.873
ATOM 1417 CA ASP 89 38.320 36.810 20.800
ATOM 1418 HA ASP 89 38.889 36.339 21.601
ATOM 1419 CB ASP 89 36.800 36.670 21.120
ATOM 1420 2HB ASP 89 36.795 37.332 21.986
ATOM 1421 3HB ASP 89 36.227 37.125 20.312
ATOM 1422 CG ASP 89 36.170 35.330 21.500
ATOM 1423 OD1 ASP 89 36.850 34.440 22.070
ATOM 1424 OD2 ASP 89 35.010 35.060 21.090
ATOM 1425 C ASP 89 38.690 35.960 19.590
ATOM 1426 O ASP 89 39.260 34.870 19.720
ATOM 1427 N SER 90 38.520 36.500 18.380
ATOM 1428 H SER 90 38.193 37.455 18.406
ATOM 1429 CA SER 90 38.770 35.870 17.040
ATOM 1430 HA SER 90 38.246 34.915 17.017
ATOM 1431 CB SER 90 38.300 36.720 15.840
ATOM 1432 2HB SER 90 38.257 35.981 15.040
ATOM 1433 3HB SER 90 37.287 36.993 16.137
ATOM 1434 OG SER 90 38.970 37.850 15.390
ATOM 1435 HG SER 90 38.504 38.220 14.637
ATOM 1436 C SER 90 40.240 35.610 16.750
ATOM 1437 O SER 90 40.510 34.490 16.430
ATOM 1438 N LEU 91 41.100 36.610 17.100
ATOM 1439 H LEU 91 40.607 37.405 17.480
ATOM 1440 CA LEU 91 42.570 36.710 16.930
ATOM 1441 HA LEU 91 42.856 36.461 15.908
ATOM 1442 CB LEU 91 43.000 38.130 17.220
ATOM 1443 2HB LEU 91 42.685 38.409 18.225
ATOM 1444 3HB LEU 91 44.089 38.108 17.174
ATOM 1445 CG LEU 91 42.480 39.130 16.240
ATOM 1446 HG LEU 91 41.391 39.103 16.193
ATOM 1447 CD1 LEU 91 42.940 40.520 16.750
ATOM 1448 1HD1 LEU 91 44.029 40.548 16.797
ATOM 1449 2HD1 LEU 91 42.586 41.293 16.068
ATOM 1450 3HD1 LEU 91 42.529 40.697 17.744
ATOM 1451 CD2 LEU 91 43.000 39.040 14.820
ATOM 1452 1HD2 LEU 91 42.750 38.065 14.402
ATOM 1453 2HD2 LEU 91 42.542 39.823 14.215
ATOM 1454 3HD2 LEU 91 44.082 39.168 14.820
ATOM 1455 C LEU 91 43.390 35.720 17.780
ATOM 1456 O LEU 91 43.130 35.550 19.000
ATOM 1457 N ASP 92 44.370 35.040 17.110
ATOM 1458 H ASP 92 44.433 35.025 16.102
ATOM 1459 CA ASP 92 45.340 34.250 17.880
ATOM 1460 HA ASP 92 44.814 33.556 18.536
ATOM 1461 CB ASP 92 46.260 33.430 16.920
ATOM 1462 2HB ASP 92 46.964 32.979 17.619
ATOM 1463 3HB ASP 92 45.716 32.645 16.395
ATOM 1464 CG ASP 92 47.030 34.290 15.900
ATOM 1465 OD1 ASP 92 46.440 34.670 14.900
ATOM 1466 OD2 ASP 92 48.260 34.410 16.140
ATOM 1467 C ASP 92 46.220 35.110 18.810
ATOM 1468 O ASP 92 46.440 36.260 18.570
ATOM 1469 N ALA 93 46.810 34.590 19.880
ATOM 1470 H ALA 93 46.839 33.582 19.941
ATOM 1471 CA ALA 93 47.420 35.380 20.980
ATOM 1472 HA ALA 93 46.630 35.905 21.517
ATOM 1473 CB ALA 93 48.100 34.410 21.940
ATOM 1474 1HB ALA 93 48.900 33.883 21.419
ATOM 1475 2HB ALA 93 48.518 34.963 22.781
ATOM 1476 3HB ALA 93 47.369 33.689 22.307
ATOM 1477 C ALA 93 48.470 36.400 20.530
ATOM 1478 O ALA 93 48.560 37.450 21.110
ATOM 1479 N VAL 94 49.390 36.060 19.700
ATOM 1480 H VAL 94 49.405 35.065 19.528
ATOM 1481 CA VAL 94 50.460 36.840 19.210
ATOM 1482 HA VAL 94 50.880 37.179 20.157
ATOM 1483 CB VAL 94 51.520 36.070 18.460
ATOM 1484 HB VAL 94 51.139 35.708 17.505
ATOM 1485 CG1 VAL 94 52.680 37.060 18.210
ATOM 1486 1HG1 VAL 94 53.062 37.422 19.165
ATOM 1487 2HG1 VAL 94 53.479 36.555 17.668
ATOM 1488 3HG1 VAL 94 52.318 37.903 17.621
ATOM 1489 CG2 VAL 94 52.200 35.010 19.390
ATOM 1490 1HG2 VAL 94 51.448 34.309 19.753
ATOM 1491 2HG2 VAL 94 52.960 34.467 18.828
ATOM 1492 3HG2 VAL 94 52.666 35.514 20.237
ATOM 1493 C VAL 94 49.900 38.100 18.470
ATOM 1494 O VAL 94 50.330 39.270 18.730
ATOM 1495 N ARG 95 48.760 37.990 17.690
ATOM 1496 H ARG 95 48.351 37.080 17.531
ATOM 1497 CA ARG 95 48.060 39.180 17.150
ATOM 1498 HA ARG 95 48.777 39.909 16.771
ATOM 1499 CB ARG 95 47.120 38.720 15.950
ATOM 1500 2HB ARG 95 46.387 38.054 16.405
ATOM 1501 3HB ARG 95 46.624 39.631 15.615
ATOM 1502 CG ARG 95 47.780 38.010 14.730
ATOM 1503 2HG ARG 95 48.721 38.541 14.590
ATOM 1504 3HG ARG 95 47.983 37.000 15.087
ATOM 1505 CD ARG 95 47.050 37.940 13.430
ATOM 1506 2HD ARG 95 46.206 37.271 13.594
ATOM 1507 3HD ARG 95 46.682 38.948 13.237
ATOM 1508 NE ARG 95 47.790 37.480 12.260
ATOM 1509 HE ARG 95 48.275 38.222 11.775
ATOM 1510 CZ ARG 95 47.900 36.230 11.790
ATOM 1511 NH1 ARG 95 47.500 35.200 12.450
ATOM 1512 1HH1 ARG 95 47.083 35.319 13.362
ATOM 1513 2HH1 ARG 95 47.605 34.277 12.053
ATOM 1514 NH2 ARG 95 48.390 35.950 10.660
ATOM 1515 1HH2 ARG 95 48.724 36.691 10.060
ATOM 1516 2HH2 ARG 95 48.446 34.987 10.362
ATOM 1517 C ARG 95 47.100 39.830 18.180
ATOM 1518 O ARG 95 46.940 41.060 18.180
ATOM 1519 N ARG 96 46.610 39.130 19.230
ATOM 1520 H ARG 96 46.337 38.161 19.145
ATOM 1521 CA ARG 96 46.220 39.880 20.490
ATOM 1522 HA ARG 96 45.393 40.550 20.256
ATOM 1523 CB ARG 96 45.780 38.930 21.640
ATOM 1524 2HB ARG 96 46.639 38.329 21.938
ATOM 1525 3HB ARG 96 45.453 39.538 22.483
ATOM 1526 CG ARG 96 44.630 38.000 21.200
ATOM 1527 2HG ARG 96 43.866 38.628 20.742
ATOM 1528 3HG ARG 96 45.035 37.319 20.452
ATOM 1529 CD ARG 96 44.000 37.180 22.360
ATOM 1530 2HD ARG 96 44.724 36.467 22.754
ATOM 1531 3HD ARG 96 43.676 37.847 23.159
ATOM 1532 NE ARG 96 42.850 36.450 21.870
ATOM 1533 HE ARG 96 42.791 36.402 20.863
ATOM 1534 CZ ARG 96 42.000 35.800 22.560
ATOM 1535 NH1 ARG 96 42.110 35.680 23.860
ATOM 1536 1HH1 ARG 96 42.887 36.111 24.340
ATOM 1537 2HH1 ARG 96 41.417 35.157 24.376
ATOM 1538 NH2 ARG 96 40.900 35.280 22.150
ATOM 1539 1HH2 ARG 96 40.634 35.369 21.180
ATOM 1540 2HH2 ARG 96 40.306 34.785 22.800
ATOM 1541 C ARG 96 47.200 40.950 20.980
ATOM 1542 O ARG 96 46.860 42.100 21.120
ATOM 1543 N ALA 97 48.420 40.490 21.330
ATOM 1544 H ALA 97 48.605 39.500 21.408
ATOM 1545 CA ALA 97 49.500 41.460 21.770
ATOM 1546 HA ALA 97 49.205 41.881 22.731
ATOM 1547 CB ALA 97 50.740 40.710 21.950
ATOM 1548 1HB ALA 97 51.053 40.290 20.994
ATOM 1549 2HB ALA 97 51.517 41.376 22.326
ATOM 1550 3HB ALA 97 50.577 39.903 22.665
ATOM 1551 C ALA 97 49.620 42.690 20.790
ATOM 1552 O ALA 97 49.870 43.770 21.300
ATOM 1553 N ALA 98 49.600 42.450 19.450
ATOM 1554 H ALA 98 49.759 41.484 19.202
ATOM 1555 CA ALA 98 49.550 43.440 18.380
ATOM 1556 HA ALA 98 50.500 43.968 18.456
ATOM 1557 CB ALA 98 49.410 42.900 16.980
ATOM 1558 1HB ALA 98 48.459 42.376 16.886
ATOM 1559 2HB ALA 98 49.443 43.724 16.267
ATOM 1560 3HB ALA 98 50.227 42.209 16.773
ATOM 1561 C ALA 98 48.470 44.470 18.770
ATOM 1562 O ALA 98 48.770 45.600 18.880
ATOM 1563 N ALA 99 47.200 44.080 18.950
ATOM 1564 H ALA 99 47.043 43.160 18.565
ATOM 1565 CA ALA 99 46.070 44.820 19.420
ATOM 1566 HA ALA 99 45.974 45.560 18.626
ATOM 1567 CB ALA 99 44.760 43.940 19.450
ATOM 1568 1HB ALA 99 44.837 43.200 20.246
ATOM 1569 2HB ALA 99 43.896 44.579 19.632
ATOM 1570 3HB ALA 99 44.641 43.432 18.493
ATOM 1571 C ALA 99 46.260 45.630 20.800
ATOM 1572 O ALA 99 45.850 46.780 20.890
ATOM 1573 N ILE 100 46.790 44.960 21.820
ATOM 1574 H ILE 100 47.016 43.988 21.663
ATOM 1575 CA ILE 100 47.030 45.540 23.200
ATOM 1576 HA ILE 100 46.132 46.021 23.588
ATOM 1577 CB ILE 100 47.510 44.410 24.220
ATOM 1578 HB ILE 100 48.341 43.886 23.749
ATOM 1579 CG2 ILE 100 47.940 44.930 25.550
ATOM 1580 1HG2 ILE 100 47.109 45.454 26.022
ATOM 1581 2HG2 ILE 100 48.251 44.099 26.183
ATOM 1582 3HG2 ILE 100 48.775 45.618 25.419
ATOM 1583 CG1 ILE 100 46.330 43.460 24.330
ATOM 1584 2HG1 ILE 100 45.621 43.861 25.054
ATOM 1585 3HG1 ILE 100 45.848 43.382 23.356
ATOM 1586 CD1 ILE 100 46.800 42.050 24.790
ATOM 1587 1HD1 ILE 100 47.282 42.127 25.765
ATOM 1588 2HD1 ILE 100 45.939 41.385 24.862
ATOM 1589 3HD1 ILE 100 47.509 41.648 24.066
ATOM 1590 C ILE 100 48.090 46.650 22.990
ATOM 1591 O ILE 100 47.850 47.680 23.530
ATOM 1592 N ASN 101 49.110 46.420 22.170
ATOM 1593 H ASN 101 49.182 45.513 21.731
ATOM 1594 CA ASN 101 50.170 47.380 21.940
ATOM 1595 HA ASN 101 50.678 47.653 22.865
ATOM 1596 CB ASN 101 51.180 46.690 21.010
ATOM 1597 2HB ASN 101 51.328 45.689 21.416
ATOM 1598 3HB ASN 101 50.882 46.616 19.964
ATOM 1599 CG ASN 101 52.520 47.460 21.090
ATOM 1600 OD1 ASN 101 52.570 48.690 20.920
ATOM 1601 ND2 ASN 101 53.670 46.820 21.230
ATOM 1602 1HD2 ASN 101 54.533 47.343 21.280
ATOM 1603 2HD2 ASN 101 53.680 45.812 21.286
ATOM 1604 C ASN 101 49.580 48.640 21.390
ATOM 1605 O ASN 101 49.860 49.690 21.900
ATOM 1606 N MET 102 48.700 48.630 20.360
ATOM 1607 H MET 102 48.744 47.836 19.738
ATOM 1608 CA MET 102 47.890 49.780 19.960
ATOM 1609 HA MET 102 48.532 50.602 19.645
ATOM 1610 CB MET 102 47.010 49.400 18.820
ATOM 1611 2HB MET 102 46.305 48.658 19.196
ATOM 1612 3HB MET 102 46.468 50.298 18.524
ATOM 1613 CG MET 102 47.740 48.840 17.630
ATOM 1614 2HG MET 102 48.545 49.540 17.404
ATOM 1615 3HG MET 102 48.165 47.888 17.948
ATOM 1616 SD MET 102 46.750 48.580 16.150
ATOM 1617 CE MET 102 46.210 50.210 15.620
ATOM 1618 1HE MET 102 47.081 50.830 15.406
ATOM 1619 2HE MET 102 45.601 50.117 14.721
ATOM 1620 3HE MET 102 45.620 50.673 16.411
ATOM 1621 C MET 102 47.190 50.520 21.130
ATOM 1622 O MET 102 47.400 51.690 21.400
ATOM 1623 N VAL 103 46.360 49.810 21.870
ATOM 1624 H VAL 103 46.131 48.873 21.570
ATOM 1625 CA VAL 103 45.620 50.380 23.020
ATOM 1626 HA VAL 103 45.029 51.168 22.555
ATOM 1627 CB VAL 103 44.650 49.370 23.710
ATOM 1628 HB VAL 103 45.290 48.617 24.168
ATOM 1629 CG1 VAL 103 43.710 49.920 24.740
ATOM 1630 1HG1 VAL 103 43.069 50.673 24.282
ATOM 1631 2HG1 VAL 103 43.095 49.113 25.139
ATOM 1632 3HG1 VAL 103 44.282 50.374 25.549
ATOM 1633 CG2 VAL 103 43.720 48.930 22.590
ATOM 1634 1HG2 VAL 103 44.302 48.463 21.796
ATOM 1635 2HG2 VAL 103 42.996 48.214 22.978
ATOM 1636 3HG2 VAL 103 43.194 49.798 22.192
ATOM 1637 C VAL 103 46.480 51.060 24.070
ATOM 1638 O VAL 103 46.100 52.090 24.620
ATOM 1639 N PHE 104 47.610 50.450 24.460
ATOM 1640 H PHE 104 47.675 49.464 24.250
ATOM 1641 CA PHE 104 48.660 51.060 25.330
ATOM 1642 HA PHE 104 48.274 51.245 26.332
ATOM 1643 CB PHE 104 49.830 50.080 25.430
ATOM 1644 2HB PHE 104 49.489 49.045 25.455
ATOM 1645 3HB PHE 104 50.455 50.235 24.551
ATOM 1646 CG PHE 104 50.720 50.270 26.630
ATOM 1647 CD1 PHE 104 51.810 51.220 26.590
ATOM 1648 HD1 PHE 104 51.995 51.784 25.676
ATOM 1649 CE1 PHE 104 52.630 51.420 27.720
ATOM 1650 HE1 PHE 104 53.545 52.011 27.689
ATOM 1651 CZ PHE 104 52.230 50.830 28.900
ATOM 1652 HZ PHE 104 52.743 51.201 29.787
ATOM 1653 CE2 PHE 104 51.260 49.840 29.020
ATOM 1654 HE2 PHE 104 51.073 49.279 29.935
ATOM 1655 CD2 PHE 104 50.500 49.580 27.870
ATOM 1656 HD2 PHE 104 49.709 48.831 27.897
ATOM 1657 C PHE 104 49.020 52.460 24.920
ATOM 1658 O PHE 104 49.130 53.370 25.770
ATOM 1659 N GLN 105 49.040 52.640 23.610
ATOM 1660 H GLN 105 48.665 51.890 23.047
ATOM 1661 CA GLN 105 49.530 53.840 22.930
ATOM 1662 HA GLN 105 50.379 54.211 23.504
ATOM 1663 CB GLN 105 49.980 53.640 21.440
ATOM 1664 2HB GLN 105 50.545 52.709 21.390
ATOM 1665 3HB GLN 105 49.078 53.550 20.834
ATOM 1666 CG GLN 105 50.850 54.800 20.900
ATOM 1667 2HG GLN 105 50.188 55.660 21.007
ATOM 1668 3HG GLN 105 51.719 54.928 21.546
ATOM 1669 CD GLN 105 51.310 54.730 19.500
ATOM 1670 OE1 GLN 105 51.730 53.670 19.030
ATOM 1671 NE2 GLN 105 51.350 55.810 18.800
ATOM 1672 1HE2 GLN 105 51.663 55.775 17.840
ATOM 1673 2HE2 GLN 105 51.068 56.687 19.214
ATOM 1674 C GLN 105 48.390 54.870 22.890
ATOM 1675 O GLN 105 48.690 56.040 23.100
ATOM 1676 N MET 106 47.160 54.600 22.540
ATOM 1677 H MET 106 46.872 53.638 22.431
ATOM 1678 CA MET 106 46.200 55.660 22.190
ATOM 1679 HA MET 106 46.506 56.616 22.616
ATOM 1680 CB MET 106 46.160 55.800 20.590
ATOM 1681 2HB MET 106 45.677 56.744 20.337
ATOM 1682 3HB MET 106 47.184 55.805 20.217
ATOM 1683 CG MET 106 45.380 54.630 19.940
ATOM 1684 2HG MET 106 45.721 53.683 20.358
ATOM 1685 3HG MET 106 44.313 54.747 20.131
ATOM 1686 SD MET 106 45.660 54.630 18.200
ATOM 1687 CE MET 106 47.170 53.610 17.990
ATOM 1688 1HE MET 106 46.988 52.607 18.375
ATOM 1689 2HE MET 106 47.425 53.551 16.932
ATOM 1690 3HE MET 106 47.995 54.065 18.538
ATOM 1691 C MET 106 44.880 55.350 22.810
ATOM 1692 O MET 106 43.960 56.090 22.400
ATOM 1693 N GLY 107 44.690 54.300 23.520
ATOM 1694 H GLY 107 45.460 53.669 23.691
ATOM 1695 CA GLY 107 43.360 53.970 24.110
ATOM 1696 2HA GLY 107 43.600 53.357 24.979
ATOM 1697 3HA GLY 107 42.971 54.933 24.442
ATOM 1698 C GLY 107 42.290 53.260 23.280
ATOM 1699 O GLY 107 42.340 53.360 22.070
ATOM 1700 N GLU 108 41.300 52.670 23.960
ATOM 1701 H GLU 108 41.362 52.776 24.963
ATOM 1702 CA GLU 108 40.210 51.840 23.410
ATOM 1703 HA GLU 108 40.573 50.934 22.925
ATOM 1704 CB GLU 108 39.380 51.440 24.640
ATOM 1705 2HB GLU 108 38.551 50.843 24.259
ATOM 1706 3HB GLU 108 40.031 50.811 25.248
ATOM 1707 CG GLU 108 38.830 52.590 25.500
ATOM 1708 2HG GLU 108 39.640 53.314 25.586
ATOM 1709 3HG GLU 108 38.005 53.033 24.942
ATOM 1710 CD GLU 108 38.350 52.200 26.890
ATOM 1711 OE1 GLU 108 39.150 52.310 27.830
ATOM 1712 OE2 GLU 108 37.160 51.780 26.970
ATOM 1713 C GLU 108 39.400 52.610 22.300
ATOM 1714 O GLU 108 39.220 52.080 21.170
ATOM 1715 N THR 109 39.000 53.840 22.560
ATOM 1716 H THR 109 39.244 54.273 23.439
ATOM 1717 CA THR 109 38.200 54.590 21.630
ATOM 1718 HA THR 109 37.333 53.971 21.398
ATOM 1719 CB THR 109 37.700 55.960 22.190
ATOM 1720 HB THR 109 38.465 56.715 22.006
ATOM 1721 CG2 THR 109 36.370 56.390 21.500
ATOM 1722 1HG2 THR 109 35.605 55.636 21.684
ATOM 1723 2HG2 THR 109 36.042 57.347 21.907
ATOM 1724 3HG2 THR 109 36.532 56.488 20.427
ATOM 1725 OG1 THR 109 37.430 55.800 23.610
ATOM 1726 1HG THR 109 37.121 56.633 23.973
ATOM 1727 C THR 109 38.980 54.890 20.340
ATOM 1728 O THR 109 38.420 54.910 19.220
ATOM 1729 N GLY 110 40.260 55.170 20.490
ATOM 1730 H GLY 110 40.556 55.187 21.455
ATOM 1731 CA GLY 110 41.230 55.440 19.480
ATOM 1732 2HA GLY 110 40.892 56.279 18.871
ATOM 1733 3HA GLY 110 42.180 55.693 19.951
ATOM 1734 C GLY 110 41.430 54.220 18.580
ATOM 1735 O GLY 110 41.160 54.290 17.360
ATOM 1736 N VAL 111 41.740 53.030 19.080
ATOM 1737 H VAL 111 42.075 53.067 20.032
ATOM 1738 CA VAL 111 41.760 51.690 18.360
ATOM 1739 HA VAL 111 42.390 51.773 17.474
ATOM 1740 CB VAL 111 42.370 50.680 19.290
ATOM 1741 HB VAL 111 41.681 50.608 20.132
ATOM 1742 CG1 VAL 111 42.640 49.280 18.730
ATOM 1743 1HG1 VAL 111 43.329 49.351 17.889
ATOM 1744 2HG1 VAL 111 43.080 48.656 19.508
ATOM 1745 3HG1 VAL 111 41.703 48.835 18.395
ATOM 1746 CG2 VAL 111 43.820 51.180 19.750
ATOM 1747 1HG2 VAL 111 43.729 52.137 20.264
ATOM 1748 2HG2 VAL 111 44.261 50.446 20.425
ATOM 1749 3HG2 VAL 111 44.459 51.298 18.875
ATOM 1750 C VAL 111 40.400 51.190 17.790
ATOM 1751 O VAL 111 40.360 50.660 16.650
ATOM 1752 N ALA 112 39.300 51.240 18.550
ATOM 1753 H ALA 112 39.363 51.488 19.527
ATOM 1754 CA ALA 112 37.930 50.940 17.970
ATOM 1755 HA ALA 112 37.893 49.895 17.664
ATOM 1756 CB ALA 112 36.810 51.190 19.030
ATOM 1757 1HB ALA 112 36.829 52.235 19.340
ATOM 1758 2HB ALA 112 35.838 50.958 18.594
ATOM 1759 3HB ALA 112 36.980 50.552 19.897
ATOM 1760 C ALA 112 37.610 51.820 16.770
ATOM 1761 O ALA 112 36.760 51.390 15.990
ATOM 1762 N GLY 113 38.160 53.030 16.590
ATOM 1763 H GLY 113 38.651 53.383 17.399
ATOM 1764 CA GLY 113 38.120 53.890 15.340
ATOM 1765 2HA GLY 113 37.090 54.219 15.201
ATOM 1766 3HA GLY 113 38.757 54.757 15.518
ATOM 1767 C GLY 113 38.610 53.150 14.020
ATOM 1768 O GLY 113 38.190 53.560 12.960
ATOM 1769 N PHE 114 39.510 52.110 14.130
ATOM 1770 H PHE 114 40.026 51.948 14.983
ATOM 1771 CA PHE 114 39.920 51.340 12.880
ATOM 1772 HA PHE 114 40.004 52.023 12.035
ATOM 1773 CB PHE 114 41.310 50.640 13.100
ATOM 1774 2HB PHE 114 41.425 49.857 13.850
ATOM 1775 3HB PHE 114 41.346 50.197 12.105
ATOM 1776 CG PHE 114 42.530 51.540 13.220
ATOM 1777 CD1 PHE 114 42.910 52.060 14.430
ATOM 1778 HD1 PHE 114 42.328 51.893 15.337
ATOM 1779 CE1 PHE 114 44.060 52.810 14.480
ATOM 1780 HE1 PHE 114 44.265 53.355 15.401
ATOM 1781 CZ PHE 114 44.950 52.890 13.410
ATOM 1782 HZ PHE 114 45.854 53.495 13.483
ATOM 1783 CE2 PHE 114 44.680 52.200 12.260
ATOM 1784 HE2 PHE 114 45.389 52.164 11.433
ATOM 1785 CD2 PHE 114 43.440 51.520 12.160
ATOM 1786 HD2 PHE 114 43.189 50.975 11.250
ATOM 1787 C PHE 114 38.870 50.390 12.260
ATOM 1788 O PHE 114 39.190 49.230 12.160
ATOM 1789 N THR 115 37.710 50.970 11.840
ATOM 1790 H THR 115 37.602 51.973 11.786
ATOM 1791 CA THR 115 36.520 50.120 11.590
ATOM 1792 HA THR 115 36.214 49.522 12.449
ATOM 1793 CB THR 115 35.340 51.020 11.170
ATOM 1794 HB THR 115 35.716 51.581 10.315
ATOM 1795 CG2 THR 115 33.980 50.360 10.800
ATOM 1796 1HG2 THR 115 33.603 49.799 11.655
ATOM 1797 2HG2 THR 115 33.262 51.134 10.529
ATOM 1798 3HG2 THR 115 34.121 49.685 9.956
ATOM 1799 OG1 THR 115 35.150 51.950 12.240
ATOM 1800 1HG THR 115 34.421 52.538 12.027
ATOM 1801 C THR 115 36.730 48.970 10.600
ATOM 1802 O THR 115 36.670 47.740 10.920
ATOM 1803 N ASN 116 37.220 49.280 9.360
ATOM 1804 H ASN 116 37.338 50.274 9.224
ATOM 1805 CA ASN 116 37.610 48.370 8.260
ATOM 1806 HA ASN 116 36.747 47.814 7.893
ATOM 1807 CB ASN 116 38.180 49.220 7.100
ATOM 1808 2HB ASN 116 37.661 50.161 6.915
ATOM 1809 3HB ASN 116 39.210 49.425 7.391
ATOM 1810 CG ASN 116 38.190 48.420 5.830
ATOM 1811 OD1 ASN 116 37.220 47.900 5.400
ATOM 1812 ND2 ASN 116 39.330 48.460 5.170
ATOM 1813 1HD2 ASN 116 39.426 47.950 4.303
ATOM 1814 2HD2 ASN 116 40.102 49.000 5.534
ATOM 1815 C ASN 116 38.760 47.360 8.760
ATOM 1816 O ASN 116 38.540 46.160 8.590
ATOM 1817 N SER 117 39.820 47.910 9.300
ATOM 1818 H SER 117 39.977 48.908 9.298
ATOM 1819 CA SER 117 40.910 47.020 9.820
ATOM 1820 HA SER 117 41.263 46.454 8.958
ATOM 1821 CB SER 117 42.150 47.680 10.530
ATOM 1822 2HB SER 117 41.765 48.267 11.364
ATOM 1823 3HB SER 117 42.769 46.868 10.912
ATOM 1824 OG SER 117 42.900 48.480 9.720
ATOM 1825 HG SER 117 43.634 48.844 10.221
ATOM 1826 C SER 117 40.470 45.940 10.740
ATOM 1827 O SER 117 40.840 44.760 10.590
ATOM 1828 N LEU 118 39.650 46.320 11.750
ATOM 1829 H LEU 118 39.632 47.308 11.960
ATOM 1830 CA LEU 118 38.990 45.430 12.640
ATOM 1831 HA LEU 118 39.727 44.873 13.219
ATOM 1832 CB LEU 118 38.100 46.200 13.600
ATOM 1833 2HB LEU 118 37.464 46.878 13.031
ATOM 1834 3HB LEU 118 37.487 45.421 14.052
ATOM 1835 CG LEU 118 38.850 47.010 14.740
ATOM 1836 HG LEU 118 39.433 47.827 14.315
ATOM 1837 CD1 LEU 118 37.770 47.580 15.660
ATOM 1838 1HD1 LEU 118 37.186 46.764 16.086
ATOM 1839 2HD1 LEU 118 38.239 48.148 16.463
ATOM 1840 3HD1 LEU 118 37.113 48.235 15.088
ATOM 1841 CD2 LEU 118 39.730 46.000 15.590
ATOM 1842 1HD2 LEU 118 40.459 45.517 14.940
ATOM 1843 2HD2 LEU 118 40.251 46.545 16.377
ATOM 1844 3HD2 LEU 118 39.085 45.244 16.038
ATOM 1845 C LEU 118 38.280 44.240 11.970
ATOM 1846 O LEU 118 38.400 43.080 12.350
ATOM 1847 N ARG 119 37.380 44.680 11.020
ATOM 1848 H ARG 119 37.203 45.663 10.871
ATOM 1849 CA ARG 119 36.600 43.740 10.300
ATOM 1850 HA ARG 119 36.098 43.061 10.990
ATOM 1851 CB ARG 119 35.570 44.450 9.500
ATOM 1852 2HB ARG 119 35.069 45.176 10.140
ATOM 1853 3HB ARG 119 36.062 44.969 8.678
ATOM 1854 CG ARG 119 34.560 43.490 8.950
ATOM 1855 2HG ARG 119 35.109 42.601 8.638
ATOM 1856 3HG ARG 119 33.891 43.234 9.771
ATOM 1857 CD ARG 119 33.760 44.010 7.800
ATOM 1858 2HD ARG 119 32.853 43.415 7.695
ATOM 1859 3HD ARG 119 33.492 45.049 7.990
ATOM 1860 NE ARG 119 34.530 43.940 6.520
ATOM 1861 HE ARG 119 34.403 43.061 6.040
ATOM 1862 CZ ARG 119 35.310 44.850 5.970
ATOM 1863 NH1 ARG 119 35.150 46.150 6.120
ATOM 1864 1HH1 ARG 119 34.391 46.500 6.686
ATOM 1865 2HH1 ARG 119 35.788 46.790 5.668
ATOM 1866 NH2 ARG 119 36.290 44.390 5.250
ATOM 1867 1HH2 ARG 119 36.410 43.393 5.145
ATOM 1868 2HH2 ARG 119 36.926 45.032 4.800
ATOM 1869 C ARG 119 37.470 42.810 9.420
ATOM 1870 O ARG 119 37.340 41.590 9.500
ATOM 1871 N MET 120 38.490 43.330 8.710
ATOM 1872 H MET 120 38.413 44.335 8.645
ATOM 1873 CA MET 120 39.530 42.650 7.900
ATOM 1874 HA MET 120 39.016 42.040 7.157
ATOM 1875 CB MET 120 40.520 43.590 7.170
ATOM 1876 2HB MET 120 40.879 44.319 7.896
ATOM 1877 3HB MET 120 41.356 42.983 6.821
ATOM 1878 CG MET 120 39.900 44.310 6.000
ATOM 1879 2HG MET 120 39.488 43.552 5.334
ATOM 1880 3HG MET 120 39.091 44.928 6.391
ATOM 1881 SD MET 120 41.080 45.380 5.050
ATOM 1882 CE MET 120 40.300 45.590 3.480
ATOM 1883 1HE MET 120 39.331 46.070 3.617
ATOM 1884 2HE MET 120 40.927 46.214 2.843
ATOM 1885 3HE MET 120 40.160 44.616 3.010
ATOM 1886 C MET 120 40.210 41.550 8.780
ATOM 1887 O MET 120 40.320 40.370 8.360
ATOM 1888 N LEU 121 40.750 41.990 9.930
ATOM 1889 H LEU 121 40.901 42.981 10.051
ATOM 1890 CA LEU 121 41.250 41.050 11.010
ATOM 1891 HA LEU 121 42.098 40.453 10.674
ATOM 1892 CB LEU 121 41.700 41.930 12.140
ATOM 1893 2HB LEU 121 40.855 42.557 12.425
ATOM 1894 3HB LEU 121 41.882 41.191 12.920
ATOM 1895 CG LEU 121 42.970 42.820 11.960
ATOM 1896 HG LEU 121 42.839 43.510 11.126
ATOM 1897 CD1 LEU 121 43.160 43.630 13.280
ATOM 1898 1HD1 LEU 121 43.291 42.941 14.114
ATOM 1899 2HD1 LEU 121 44.041 44.266 13.193
ATOM 1900 3HD1 LEU 121 42.281 44.250 13.456
ATOM 1901 CD2 LEU 121 44.120 41.870 11.820
ATOM 1902 1HD2 LEU 121 43.960 41.231 10.952
ATOM 1903 2HD2 LEU 121 45.044 42.434 11.690
ATOM 1904 3HD2 LEU 121 44.194 41.254 12.716
ATOM 1905 C LEU 121 40.220 39.980 11.440
ATOM 1906 O LEU 121 40.660 38.840 11.450
ATOM 1907 N GLN 122 38.940 40.320 11.680
ATOM 1908 H GLN 122 38.668 41.290 11.614
ATOM 1909 CA GLN 122 37.880 39.300 12.050
ATOM 1910 HA GLN 122 38.176 38.715 12.921
ATOM 1911 CB GLN 122 36.620 40.070 12.390
ATOM 1912 2HB GLN 122 36.895 40.823 13.128
ATOM 1913 3HB GLN 122 36.290 40.562 11.475
ATOM 1914 CG GLN 122 35.490 39.210 12.940
ATOM 1915 2HG GLN 122 35.000 38.664 12.133
ATOM 1916 3HG GLN 122 35.886 38.502 13.669
ATOM 1917 CD GLN 122 34.470 40.080 13.620
ATOM 1918 OE1 GLN 122 34.430 40.070 14.860
ATOM 1919 NE2 GLN 122 33.630 40.850 12.970
ATOM 1920 1HE2 GLN 122 32.966 41.413 13.482
ATOM 1921 2HE2 GLN 122 33.651 40.876 11.961
ATOM 1922 C GLN 122 37.570 38.310 10.910
ATOM 1923 O GLN 122 37.450 37.120 11.110
ATOM 1924 N GLN 123 37.450 38.820 9.680
ATOM 1925 H GLN 123 37.379 39.827 9.641
ATOM 1926 CA GLN 123 37.380 38.080 8.440
ATOM 1927 HA GLN 123 36.630 37.293 8.516
ATOM 1928 CB GLN 123 36.990 39.020 7.290
ATOM 1929 2HB GLN 123 37.653 39.885 7.309
ATOM 1930 3HB GLN 123 37.116 38.487 6.348
ATOM 1931 CG GLN 123 35.560 39.480 7.420
ATOM 1932 2HG GLN 123 34.992 38.550 7.393
ATOM 1933 3HG GLN 123 35.377 39.989 8.366
ATOM 1934 CD GLN 123 35.080 40.380 6.280
ATOM 1935 OE1 GLN 123 35.710 41.380 5.960
ATOM 1936 NE2 GLN 123 33.930 40.110 5.740
ATOM 1937 1HE2 GLN 123 33.583 40.684 4.985
ATOM 1938 2HE2 GLN 123 33.388 39.327 6.078
ATOM 1939 C GLN 123 38.760 37.360 8.080
ATOM 1940 O GLN 123 38.950 36.800 6.990
ATOM 1941 N LYS 124 39.840 37.390 9.010
ATOM 1942 H LYS 124 39.722 38.056 9.760
ATOM 1943 CA LYS 124 41.190 36.750 8.830
ATOM 1944 HA LYS 124 41.924 37.158 9.525
ATOM 1945 CB LYS 124 41.010 35.230 9.130
ATOM 1946 2HB LYS 124 40.510 34.796 8.264
ATOM 1947 3HB LYS 124 42.011 34.807 9.221
ATOM 1948 CG LYS 124 40.170 34.900 10.450
ATOM 1949 2HG LYS 124 40.432 35.662 11.184
ATOM 1950 3HG LYS 124 39.118 35.000 10.183
ATOM 1951 CD LYS 124 40.420 33.480 11.060
ATOM 1952 2HD LYS 124 40.601 32.757 10.265
ATOM 1953 3HD LYS 124 41.280 33.506 11.730
ATOM 1954 CE LYS 124 39.200 33.080 11.830
ATOM 1955 2HE LYS 124 38.288 33.326 11.286
ATOM 1956 3HE LYS 124 39.208 32.015 12.063
ATOM 1957 NZ LYS 124 39.250 33.850 13.070
ATOM 1958 1HZ LYS 124 39.242 34.837 12.854
ATOM 1959 2HZ LYS 124 38.447 33.624 13.639
ATOM 1960 3HZ LYS 124 40.095 33.622 13.574
ATOM 1961 C LYS 124 41.910 37.180 7.520
ATOM 1962 O LYS 124 42.710 36.350 7.030
ATOM 1963 N ARG 125 41.760 38.380 7.010
ATOM 1964 H ARG 125 41.008 38.873 7.470
ATOM 1965 CA ARG 125 42.340 38.970 5.810
ATOM 1966 HA ARG 125 42.762 38.182 5.186
ATOM 1967 CB ARG 125 41.250 39.750 4.970
ATOM 1968 2HB ARG 125 40.443 40.049 5.639
ATOM 1969 3HB ARG 125 41.713 40.638 4.540
ATOM 1970 CG ARG 125 40.680 38.870 3.840
ATOM 1971 2HG ARG 125 40.104 39.537 3.198
ATOM 1972 3HG ARG 125 41.540 38.490 3.289
ATOM 1973 CD ARG 125 39.800 37.700 4.280
ATOM 1974 2HD ARG 125 40.374 37.155 5.029
ATOM 1975 3HD ARG 125 38.921 38.142 4.749
ATOM 1976 NE ARG 125 39.350 36.740 3.230
ATOM 1977 HE ARG 125 39.523 37.001 2.270
ATOM 1978 CZ ARG 125 38.690 35.620 3.470
ATOM 1979 NH1 ARG 125 38.590 35.180 4.690
ATOM 1980 1HH1 ARG 125 39.017 35.696 5.446
ATOM 1981 2HH1 ARG 125 38.086 34.324 4.875
ATOM 1982 NH2 ARG 125 38.180 34.880 2.540
ATOM 1983 1HH2 ARG 125 38.278 35.151 1.572
ATOM 1984 2HH2 ARG 125 37.686 34.034 2.786
ATOM 1985 C ARG 125 43.650 39.750 6.130
ATOM 1986 O ARG 125 43.630 41.050 6.070
ATOM 1987 N TRP 126 44.710 39.040 6.540
ATOM 1988 H TRP 126 44.691 38.032 6.474
ATOM 1989 CA TRP 126 45.950 39.690 7.040
ATOM 1990 HA TRP 126 45.823 40.237 7.974
ATOM 1991 CB TRP 126 46.820 38.490 7.300
ATOM 1992 2HB TRP 126 46.916 38.115 6.281
ATOM 1993 3HB TRP 126 47.810 38.708 7.701
ATOM 1994 CG TRP 126 46.270 37.380 8.110
ATOM 1995 CD1 TRP 126 46.290 36.070 7.770
ATOM 1996 HD1 TRP 126 46.876 35.852 6.877
ATOM 1997 NE1 TRP 126 45.560 35.280 8.630
ATOM 1998 HE1 TRP 126 45.337 34.314 8.439
ATOM 1999 CE2 TRP 126 45.030 36.040 9.660
ATOM 2000 CZ2 TRP 126 44.150 35.770 10.740
ATOM 2001 HZ2 TRP 126 43.806 34.740 10.838
ATOM 2002 CH2 TRP 126 43.760 36.850 11.640
ATOM 2003 HH2 TRP 126 43.183 36.684 12.550
ATOM 2004 CZ3 TRP 126 44.150 38.160 11.310
ATOM 2005 HZ3 TRP 126 43.788 38.990 11.917
ATOM 2006 CE3 TRP 126 44.980 38.450 10.240
ATOM 2007 HE3 TRP 126 45.340 39.477 10.182
ATOM 2008 CD2 TRP 126 45.420 37.390 9.310
ATOM 2009 C TRP 126 46.670 40.590 6.110
ATOM 2010 O TRP 126 47.210 41.620 6.470
ATOM 2011 N ASP 127 46.710 40.220 4.800
ATOM 2012 H ASP 127 46.295 39.331 4.559
ATOM 2013 CA ASP 127 47.370 40.990 3.740
ATOM 2014 HA ASP 127 48.409 41.188 4.003
ATOM 2015 CB ASP 127 47.340 40.200 2.470
ATOM 2016 2HB ASP 127 47.788 39.213 2.585
ATOM 2017 3HB ASP 127 46.270 40.094 2.290
ATOM 2018 CG ASP 127 47.980 40.910 1.300
ATOM 2019 OD1 ASP 127 49.170 41.030 1.320
ATOM 2020 OD2 ASP 127 47.220 41.210 0.330
ATOM 2021 C ASP 127 46.840 42.380 3.430
ATOM 2022 O ASP 127 47.560 43.400 3.420
ATOM 2023 N GLU 128 45.500 42.450 3.310
ATOM 2024 H GLU 128 45.071 41.544 3.182
ATOM 2025 CA GLU 128 44.630 43.670 3.210
ATOM 2026 HA GLU 128 45.107 44.374 2.528
ATOM 2027 CB GLU 128 43.190 43.370 2.690
ATOM 2028 2HB GLU 128 42.602 43.051 3.550
ATOM 2029 3HB GLU 128 42.790 44.308 2.304
ATOM 2030 CG GLU 128 43.120 42.290 1.590
ATOM 2031 2HG GLU 128 43.975 42.445 0.932
ATOM 2032 3HG GLU 128 43.195 41.308 2.057
ATOM 2033 CD GLU 128 41.820 42.370 0.770
ATOM 2034 OE1 GLU 128 41.610 43.290 -0.030
ATOM 2035 OE2 GLU 128 40.950 41.510 0.920
ATOM 2036 C GLU 128 44.670 44.400 4.640
ATOM 2037 O GLU 128 44.930 45.600 4.650
ATOM 2038 N ALA 129 44.380 43.800 5.760
ATOM 2039 H ALA 129 44.097 42.831 5.720
ATOM 2040 CA ALA 129 44.350 44.470 7.040
ATOM 2041 HA ALA 129 43.502 45.154 7.036
ATOM 2042 CB ALA 129 44.150 43.430 8.200
ATOM 2043 1HB ALA 129 44.996 42.743 8.223
ATOM 2044 2HB ALA 129 44.083 43.956 9.153
ATOM 2045 3HB ALA 129 43.231 42.868 8.031
ATOM 2046 C ALA 129 45.680 45.370 7.270
ATOM 2047 O ALA 129 45.550 46.570 7.720
ATOM 2048 N ALA 130 46.860 44.730 6.970
ATOM 2049 H ALA 130 46.788 43.728 6.868
ATOM 2050 CA ALA 130 48.150 45.320 6.920
ATOM 2051 HA ALA 130 48.453 45.622 7.923
ATOM 2052 CB ALA 130 49.050 44.210 6.460
ATOM 2053 1HB ALA 130 48.764 43.903 5.454
ATOM 2054 2HB ALA 130 50.083 44.558 6.454
ATOM 2055 3HB ALA 130 48.957 43.362 7.138
ATOM 2056 C ALA 130 48.210 46.560 6.110
ATOM 2057 O ALA 130 48.900 47.580 6.440
ATOM 2058 N VAL 131 47.530 46.620 4.930
ATOM 2059 H VAL 131 47.029 45.826 4.558
ATOM 2060 CA VAL 131 47.670 47.820 4.080
ATOM 2061 HA VAL 131 48.729 48.073 4.123
ATOM 2062 CB VAL 131 47.310 47.440 2.620
ATOM 2063 HB VAL 131 46.360 46.905 2.620
ATOM 2064 CG1 VAL 131 47.190 48.700 1.740
ATOM 2065 1HG1 VAL 131 48.140 49.235 1.739
ATOM 2066 2HG1 VAL 131 46.937 48.409 0.720
ATOM 2067 3HG1 VAL 131 46.409 49.348 2.137
ATOM 2068 CG2 VAL 131 48.400 46.670 1.860
ATOM 2069 1HG2 VAL 131 48.616 45.737 2.380
ATOM 2070 2HG2 VAL 131 48.054 46.451 0.850
ATOM 2071 3HG2 VAL 131 49.305 47.275 1.810
ATOM 2072 C VAL 131 46.860 48.980 4.710
ATOM 2073 O VAL 131 47.170 50.180 4.550
ATOM 2074 N ASN 132 45.760 48.640 5.420
ATOM 2075 H ASN 132 45.519 47.672 5.581
ATOM 2076 CA ASN 132 44.810 49.700 5.900
ATOM 2077 HA ASN 132 44.774 50.562 5.233
ATOM 2078 CB ASN 132 43.450 49.030 5.900
ATOM 2079 2HB ASN 132 43.245 48.588 4.925
ATOM 2080 3HB ASN 132 43.524 48.241 6.648
ATOM 2081 CG ASN 132 42.300 49.940 6.270
ATOM 2082 OD1 ASN 132 42.100 50.260 7.440
ATOM 2083 ND2 ASN 132 41.540 50.450 5.280
ATOM 2084 1HD2 ASN 132 40.767 51.060 5.504
ATOM 2085 2HD2 ASN 132 41.747 50.220 4.319
ATOM 2086 C ASN 132 45.280 50.260 7.290
ATOM 2087 O ASN 132 45.260 51.420 7.570
ATOM 2088 N LEU 133 45.960 49.380 8.040
ATOM 2089 H LEU 133 45.769 48.402 7.873
ATOM 2090 CA LEU 133 46.840 49.740 9.180
ATOM 2091 HA LEU 133 46.259 50.349 9.872
ATOM 2092 CB LEU 133 47.420 48.510 9.960
ATOM 2093 2HB LEU 133 47.841 47.854 9.198
ATOM 2094 3HB LEU 133 48.213 48.843 10.630
ATOM 2095 CG LEU 133 46.350 47.740 10.770
ATOM 2096 HG LEU 133 45.460 47.571 10.164
ATOM 2097 CD1 LEU 133 46.980 46.350 11.180
ATOM 2098 1HD1 LEU 133 47.870 46.519 11.786
ATOM 2099 2HD1 LEU 133 46.253 45.776 11.755
ATOM 2100 3HD1 LEU 133 47.252 45.795 10.282
ATOM 2101 CD2 LEU 133 45.840 48.480 12.020
ATOM 2102 1HD2 LEU 133 45.391 49.428 11.724
ATOM 2103 2HD2 LEU 133 45.094 47.868 12.526
ATOM 2104 3HD2 LEU 133 46.674 48.669 12.696
ATOM 2105 C LEU 133 47.990 50.740 8.710
ATOM 2106 O LEU 133 48.240 51.760 9.420
ATOM 2107 N ALA 134 48.650 50.500 7.580
ATOM 2108 H ALA 134 48.519 49.647 7.056
ATOM 2109 CA ALA 134 49.720 51.420 7.160
ATOM 2110 HA ALA 134 50.309 51.662 8.045
ATOM 2111 CB ALA 134 50.610 50.690 6.170
ATOM 2112 1HB ALA 134 50.037 50.449 5.274
ATOM 2113 2HB ALA 134 51.453 51.326 5.901
ATOM 2114 3HB ALA 134 50.979 49.770 6.623
ATOM 2115 C ALA 134 49.150 52.820 6.630
ATOM 2116 O ALA 134 49.950 53.680 6.320
ATOM 2117 N LYS 135 47.810 52.930 6.310
ATOM 2118 H LYS 135 47.326 52.062 6.489
ATOM 2119 CA LYS 135 47.040 54.060 5.690
ATOM 2120 HA LYS 135 47.724 54.779 5.239
ATOM 2121 CB LYS 135 46.090 53.500 4.570
ATOM 2122 2HB LYS 135 45.667 52.581 4.977
ATOM 2123 3HB LYS 135 45.301 54.243 4.457
ATOM 2124 CG LYS 135 46.720 53.210 3.200
ATOM 2125 2HG LYS 135 47.064 54.155 2.780
ATOM 2126 3HG LYS 135 47.573 52.549 3.354
ATOM 2127 CD LYS 135 45.730 52.550 2.230
ATOM 2128 2HD LYS 135 45.505 51.545 2.588
ATOM 2129 3HD LYS 135 44.814 53.141 2.208
ATOM 2130 CE LYS 135 46.310 52.470 0.840
ATOM 2131 2HE LYS 135 47.395 52.509 0.935
ATOM 2132 3HE LYS 135 46.017 51.509 0.418
ATOM 2133 NZ LYS 135 45.850 53.570 -0.060
ATOM 2134 1HZ LYS 135 46.122 54.461 0.331
ATOM 2135 2HZ LYS 135 46.273 53.459 -0.971
ATOM 2136 3HZ LYS 135 44.845 53.534 -0.149
ATOM 2137 C LYS 135 46.280 54.840 6.780
ATOM 2138 O LYS 135 45.080 55.160 6.740
ATOM 2139 N SER 136 47.060 55.340 7.750
ATOM 2140 H SER 136 48.062 55.392 7.632
ATOM 2141 CA SER 136 46.490 55.790 9.010
ATOM 2142 HA SER 136 45.499 56.205 8.824
ATOM 2143 CB SER 136 46.360 54.650 10.020
ATOM 2144 2HB SER 136 45.766 55.010 10.860
ATOM 2145 3HB SER 136 45.838 53.826 9.534
ATOM 2146 OG SER 136 47.620 54.200 10.490
ATOM 2147 HG SER 136 47.491 53.487 11.119
ATOM 2148 C SER 136 47.360 56.930 9.660
ATOM 2149 O SER 136 48.590 56.970 9.560
ATOM 2150 N ARG 137 46.710 57.790 10.420
ATOM 2151 H ARG 137 45.703 57.719 10.430
ATOM 2152 CA ARG 137 47.340 58.900 11.160
ATOM 2153 HA ARG 137 47.966 59.474 10.477
ATOM 2154 CB ARG 137 46.310 59.830 11.770
ATOM 2155 2HB ARG 137 45.785 60.342 10.964
ATOM 2156 3HB ARG 137 45.601 59.233 12.344
ATOM 2157 CG ARG 137 46.990 60.900 12.720
ATOM 2158 2HG ARG 137 47.650 60.380 13.414
ATOM 2159 3HG ARG 137 47.575 61.587 12.108
ATOM 2160 CD ARG 137 45.950 61.680 13.500
ATOM 2161 2HD ARG 137 45.392 62.343 12.839
ATOM 2162 3HD ARG 137 45.259 61.003 14.002
ATOM 2163 NE ARG 137 46.630 62.490 14.510
ATOM 2164 HE ARG 137 46.647 63.429 14.139
ATOM 2165 CZ ARG 137 47.290 62.240 15.660
ATOM 2166 NH1 ARG 137 47.180 61.080 16.210
ATOM 2167 1HH1 ARG 137 46.604 60.372 15.778
ATOM 2168 2HH1 ARG 137 47.671 60.884 17.071
ATOM 2169 NH2 ARG 137 47.900 63.170 16.300
ATOM 2170 1HH2 ARG 137 47.891 64.114 15.942
ATOM 2171 2HH2 ARG 137 48.386 62.953 17.158
ATOM 2172 C ARG 137 48.290 58.250 12.190
ATOM 2173 O ARG 137 49.430 58.650 12.230
ATOM 2174 N TRP 138 47.980 57.210 12.870
ATOM 2175 H TRP 138 46.985 57.084 12.989
ATOM 2176 CA TRP 138 48.890 56.330 13.620
ATOM 2177 HA TRP 138 49.293 56.897 14.459
ATOM 2178 CB TRP 138 48.200 55.020 14.180
ATOM 2179 2HB TRP 138 47.539 55.496 14.904
ATOM 2180 3HB TRP 138 47.605 54.467 13.454
ATOM 2181 CG TRP 138 49.010 54.000 14.940
ATOM 2182 CD1 TRP 138 49.760 54.290 16.050
ATOM 2183 HD1 TRP 138 49.683 55.311 16.424
ATOM 2184 NE1 TRP 138 50.480 53.180 16.470
ATOM 2185 HE1 TRP 138 51.255 53.147 17.117
ATOM 2186 CE2 TRP 138 50.050 52.120 15.660
ATOM 2187 CZ2 TRP 138 50.340 50.750 15.700
ATOM 2188 HZ2 TRP 138 50.924 50.511 16.589
ATOM 2189 CH2 TRP 138 49.940 49.790 14.730
ATOM 2190 HH2 TRP 138 50.100 48.713 14.770
ATOM 2191 CZ3 TRP 138 49.270 50.340 13.620
ATOM 2192 HZ3 TRP 138 48.998 49.720 12.766
ATOM 2193 CE3 TRP 138 48.930 51.710 13.580
ATOM 2194 HE3 TRP 138 48.110 51.903 12.889
ATOM 2195 CD2 TRP 138 49.350 52.650 14.570
ATOM 2196 C TRP 138 50.200 55.960 12.960
ATOM 2197 O TRP 138 51.240 56.110 13.620
ATOM 2198 N TYR 139 50.190 55.640 11.660
ATOM 2199 H TYR 139 49.358 55.308 11.193
ATOM 2200 CA TYR 139 51.460 55.560 10.950
ATOM 2201 HA TYR 139 52.171 54.930 11.485
ATOM 2202 CB TYR 139 51.190 54.940 9.590
ATOM 2203 2HB TYR 139 50.718 53.978 9.791
ATOM 2204 3HB TYR 139 50.509 55.564 9.012
ATOM 2205 CG TYR 139 52.470 54.720 8.800
ATOM 2206 CD1 TYR 139 53.020 53.400 8.840
ATOM 2207 HD1 TYR 139 52.400 52.637 9.312
ATOM 2208 CE1 TYR 139 54.270 53.060 8.320
ATOM 2209 HE1 TYR 139 54.684 52.072 8.522
ATOM 2210 CZ TYR 139 55.090 54.070 7.820
ATOM 2211 OH TYR 139 56.260 53.650 7.270
ATOM 2212 HH TYR 139 56.368 52.697 7.300
ATOM 2213 CE2 TYR 139 54.550 55.360 7.630
ATOM 2214 HE2 TYR 139 55.155 56.123 7.140
ATOM 2215 CD2 TYR 139 53.230 55.670 8.070
ATOM 2216 HD2 TYR 139 52.796 56.644 7.846
ATOM 2217 C TYR 139 52.340 56.820 10.870
ATOM 2218 O TYR 139 53.420 56.870 11.490
ATOM 2219 N ASN 140 51.850 57.840 10.130
ATOM 2220 H ASN 140 51.009 57.655 9.603
ATOM 2221 CA ASN 140 52.520 59.180 9.960
ATOM 2222 HA ASN 140 53.414 59.092 9.343
ATOM 2223 CB ASN 140 51.530 60.130 9.260
ATOM 2224 2HB ASN 140 50.537 60.167 9.707
ATOM 2225 3HB ASN 140 52.019 61.096 9.384
ATOM 2226 CG ASN 140 51.380 59.840 7.740
ATOM 2227 OD1 ASN 140 50.500 59.080 7.350
ATOM 2228 ND2 ASN 140 52.110 60.560 6.930
ATOM 2229 1HD2 ASN 140 52.049 60.411 5.933
ATOM 2230 2HD2 ASN 140 52.731 61.263 7.305
ATOM 2231 C ASN 140 53.030 59.730 11.300
ATOM 2232 O ASN 140 54.210 60.180 11.360
ATOM 2233 N GLN 141 52.240 59.650 12.420
ATOM 2234 H GLN 141 51.278 59.367 12.295
ATOM 2235 CA GLN 141 52.670 60.070 13.750
ATOM 2236 HA GLN 141 53.098 61.072 13.770
ATOM 2237 CB GLN 141 51.390 60.080 14.530
ATOM 2238 2HB GLN 141 50.949 59.091 14.402
ATOM 2239 3HB GLN 141 51.672 60.219 15.574
ATOM 2240 CG GLN 141 50.340 61.180 14.120
ATOM 2241 2HG GLN 141 49.843 60.841 13.211
ATOM 2242 3HG GLN 141 49.625 61.191 14.943
ATOM 2243 CD GLN 141 50.840 62.580 13.900
ATOM 2244 OE1 GLN 141 50.630 63.130 12.860
ATOM 2245 NE2 GLN 141 51.470 63.240 14.840
ATOM 2246 1HE2 GLN 141 51.794 64.180 14.662
ATOM 2247 2HE2 GLN 141 51.628 62.806 15.738
ATOM 2248 C GLN 141 53.800 59.220 14.340
ATOM 2249 O GLN 141 54.750 59.800 14.910
ATOM 2250 N THR 142 53.680 57.920 14.220
ATOM 2251 H THR 142 52.785 57.680 13.819
ATOM 2252 CA THR 142 54.530 56.810 14.790
ATOM 2253 HA THR 142 55.504 57.249 15.006
ATOM 2254 CB THR 142 54.000 56.170 16.050
ATOM 2255 HB THR 142 54.504 55.215 16.197
ATOM 2256 CG2 THR 142 54.240 57.050 17.240
ATOM 2257 1HG2 THR 142 53.735 58.005 17.094
ATOM 2258 2HG2 THR 142 53.849 56.566 18.135
ATOM 2259 3HG2 THR 142 55.310 57.219 17.357
ATOM 2260 OG1 THR 142 52.590 55.950 15.990
ATOM 2261 1HG THR 142 52.295 55.543 16.808
ATOM 2262 C THR 142 55.020 55.740 13.800
ATOM 2263 O THR 142 54.670 54.640 14.030
ATOM 2264 N PRO 143 55.890 56.020 12.800
ATOM 2265 CD PRO 143 56.240 57.420 12.300
ATOM 2266 2HD PRO 143 56.999 57.839 12.961
ATOM 2267 3HD PRO 143 55.340 58.034 12.345
ATOM 2268 CG PRO 143 56.750 57.230 10.860
ATOM 2269 2HG PRO 143 57.608 57.878 10.679
ATOM 2270 3HG PRO 143 55.959 57.469 10.149
ATOM 2271 CB PRO 143 57.140 55.740 10.770
ATOM 2272 2HB PRO 143 58.186 55.540 11.002
ATOM 2273 3HB PRO 143 56.921 55.399 9.758
ATOM 2274 CA PRO 143 56.230 55.010 11.780
ATOM 2275 HA PRO 143 55.301 54.775 11.261
ATOM 2276 C PRO 143 56.840 53.760 12.290
ATOM 2277 O PRO 143 56.570 52.680 11.870
ATOM 2278 N ASN 144 57.910 53.980 13.050
ATOM 2279 H ASN 144 58.201 54.940 13.169
ATOM 2280 CA ASN 144 58.770 52.940 13.550
ATOM 2281 HA ASN 144 59.143 52.358 12.708
ATOM 2282 CB ASN 144 59.980 53.500 14.340
ATOM 2283 2HB ASN 144 59.712 53.732 15.371
ATOM 2284 3HB ASN 144 60.725 52.704 14.329
ATOM 2285 CG ASN 144 60.590 54.750 13.700
ATOM 2286 OD1 ASN 144 60.830 55.800 14.240
ATOM 2287 ND2 ASN 144 60.980 54.720 12.450
ATOM 2288 1HD2 ASN 144 61.382 55.546 12.030
ATOM 2289 2HD2 ASN 144 60.877 53.871 11.912
ATOM 2290 C ASN 144 57.930 51.910 14.300
ATOM 2291 O ASN 144 58.040 50.750 14.000
ATOM 2292 N ARG 145 57.050 52.310 15.230
ATOM 2293 H ARG 145 57.111 53.292 15.457
ATOM 2294 CA ARG 145 56.110 51.470 16.000
ATOM 2295 HA ARG 145 56.669 50.652 16.455
ATOM 2296 CB ARG 145 55.370 52.260 17.130
ATOM 2297 2HB ARG 145 56.147 52.739 17.726
ATOM 2298 3HB ARG 145 54.775 53.023 16.629
ATOM 2299 CG ARG 145 54.470 51.430 18.040
ATOM 2300 2HG ARG 145 53.420 51.551 17.772
ATOM 2301 3HG ARG 145 54.736 50.374 17.999
ATOM 2302 CD ARG 145 54.690 51.940 19.410
ATOM 2303 2HD ARG 145 55.748 51.827 19.647
ATOM 2304 3HD ARG 145 54.427 52.998 19.423
ATOM 2305 NE ARG 145 53.860 51.210 20.490
ATOM 2306 HE ARG 145 53.402 50.352 20.218
ATOM 2307 CZ ARG 145 53.620 51.700 21.700
ATOM 2308 NH1 ARG 145 54.240 52.820 22.080
ATOM 2309 1HH1 ARG 145 54.880 53.279 21.448
ATOM 2310 2HH1 ARG 145 54.066 53.203 22.998
ATOM 2311 NH2 ARG 145 52.880 50.990 22.510
ATOM 2312 1HH2 ARG 145 52.513 50.100 22.204
ATOM 2313 2HH2 ARG 145 52.679 51.335 23.438
ATOM 2314 C ARG 145 55.120 50.780 15.140
ATOM 2315 O ARG 145 54.950 49.620 15.220
ATOM 2316 N ALA 146 54.390 51.470 14.270
ATOM 2317 H ALA 146 54.474 52.475 14.329
ATOM 2318 CA ALA 146 53.400 50.910 13.350
ATOM 2319 HA ALA 146 52.650 50.364 13.922
ATOM 2320 CB ALA 146 52.700 52.060 12.590
ATOM 2321 1HB ALA 146 53.436 52.611 12.005
ATOM 2322 2HB ALA 146 51.942 51.648 11.924
ATOM 2323 3HB ALA 146 52.227 52.734 13.305
ATOM 2324 C ALA 146 54.050 49.890 12.480
ATOM 2325 O ALA 146 53.510 48.820 12.430
ATOM 2326 N LYS 147 55.180 50.090 11.810
ATOM 2327 H LYS 147 55.508 51.045 11.781
ATOM 2328 CA LYS 147 55.960 49.040 11.050
ATOM 2329 HA LYS 147 55.401 48.731 10.166
ATOM 2330 CB LYS 147 57.290 49.590 10.610
ATOM 2331 2HB LYS 147 57.589 50.466 11.185
ATOM 2332 3HB LYS 147 58.083 48.843 10.648
ATOM 2333 CG LYS 147 57.050 49.980 9.210
ATOM 2334 2HG LYS 147 56.751 49.090 8.657
ATOM 2335 3HG LYS 147 56.238 50.706 9.195
ATOM 2336 CD LYS 147 58.310 50.600 8.550
ATOM 2337 2HD LYS 147 59.145 49.913 8.687
ATOM 2338 3HD LYS 147 58.115 50.726 7.485
ATOM 2339 CE LYS 147 58.660 51.960 9.170
ATOM 2340 2HE LYS 147 57.778 52.600 9.149
ATOM 2341 3HE LYS 147 58.976 51.812 10.203
ATOM 2342 NZ LYS 147 59.750 52.600 8.410
ATOM 2343 1HZ LYS 147 59.457 52.738 7.453
ATOM 2344 2HZ LYS 147 59.972 53.493 8.827
ATOM 2345 3HZ LYS 147 60.567 52.007 8.430
ATOM 2346 C LYS 147 56.190 47.760 11.820
ATOM 2347 O LYS 147 55.740 46.700 11.370
ATOM 2348 N ARG 148 56.810 47.890 12.990
ATOM 2349 H ARG 148 57.330 48.752 13.070
ATOM 2350 CA ARG 148 57.010 46.870 14.000
ATOM 2351 HA ARG 148 57.534 46.044 13.519
ATOM 2352 CB ARG 148 57.810 47.300 15.250
ATOM 2353 2HB ARG 148 57.269 48.106 15.746
ATOM 2354 3HB ARG 148 57.885 46.446 15.923
ATOM 2355 CG ARG 148 59.210 47.780 14.880
ATOM 2356 2HG ARG 148 59.677 47.072 14.195
ATOM 2357 3HG ARG 148 59.154 48.760 14.407
ATOM 2358 CD ARG 148 60.060 47.880 16.180
ATOM 2359 2HD ARG 148 59.946 46.932 16.706
ATOM 2360 3HD ARG 148 61.098 48.001 15.871
ATOM 2361 NE ARG 148 59.700 49.010 17.130
ATOM 2362 HE ARG 148 59.185 48.647 17.919
ATOM 2363 CZ ARG 148 59.890 50.300 17.050
ATOM 2364 NH1 ARG 148 60.800 50.860 16.280
ATOM 2365 1HH1 ARG 148 61.399 50.281 15.708
ATOM 2366 2HH1 ARG 148 60.895 51.865 16.265
ATOM 2367 NH2 ARG 148 59.170 51.010 17.840
ATOM 2368 1HH2 ARG 148 58.515 50.560 18.463
ATOM 2369 2HH2 ARG 148 59.262 52.016 17.835
ATOM 2370 C ARG 148 55.660 46.100 14.340
ATOM 2371 O ARG 148 55.470 44.980 13.780
ATOM 2372 N VAL 149 54.690 46.720 15.050
ATOM 2373 H VAL 149 55.002 47.574 15.489
ATOM 2374 CA VAL 149 53.340 46.190 15.410
ATOM 2375 HA VAL 149 53.458 45.334 16.075
ATOM 2376 CB VAL 149 52.480 47.250 16.120
ATOM 2377 HB VAL 149 52.353 48.063 15.405
ATOM 2378 CG1 VAL 149 51.090 46.780 16.620
ATOM 2379 1HG1 VAL 149 51.216 45.967 17.335
ATOM 2380 2HG1 VAL 149 50.577 47.612 17.103
ATOM 2381 3HG1 VAL 149 50.498 46.430 15.774
ATOM 2382 CG2 VAL 149 53.190 47.810 17.390
ATOM 2383 1HG2 VAL 149 54.136 48.270 17.105
ATOM 2384 2HG2 VAL 149 52.552 48.556 17.864
ATOM 2385 3HG2 VAL 149 53.379 46.996 18.090
ATOM 2386 C VAL 149 52.700 45.510 14.200
ATOM 2387 O VAL 149 52.540 44.320 14.200
ATOM 2388 N ILE 150 52.320 46.250 13.120
ATOM 2389 H ILE 150 52.285 47.234 13.347
ATOM 2390 CA ILE 150 51.810 45.830 11.860
ATOM 2391 HA ILE 150 50.771 45.610 12.107
ATOM 2392 CB ILE 150 51.860 46.920 10.730
ATOM 2393 HB ILE 150 52.903 47.222 10.630
ATOM 2394 CG2 ILE 150 51.330 46.460 9.370
ATOM 2395 1HG2 ILE 150 50.287 46.158 9.469
ATOM 2396 2HG2 ILE 150 51.405 47.279 8.655
ATOM 2397 3HG2 ILE 150 51.920 45.615 9.017
ATOM 2398 CG1 ILE 150 50.830 48.030 11.180
ATOM 2399 2HG1 ILE 150 49.828 47.639 11.000
ATOM 2400 3HG1 ILE 150 50.970 48.192 12.249
ATOM 2401 CD1 ILE 150 51.000 49.350 10.440
ATOM 2402 1HD1 ILE 150 50.860 49.189 9.371
ATOM 2403 2HD1 ILE 150 50.261 50.066 10.799
ATOM 2404 3HD1 ILE 150 52.001 49.742 10.620
ATOM 2405 C ILE 150 52.370 44.520 11.400
ATOM 2406 O ILE 150 51.670 43.630 10.960
ATOM 2407 N THR 151 53.730 44.360 11.380
ATOM 2408 H THR 151 54.295 45.160 11.627
ATOM 2409 CA THR 151 54.420 43.120 10.930
ATOM 2410 HA THR 151 54.043 42.917 9.928
ATOM 2411 CB THR 151 55.970 43.150 10.880
ATOM 2412 HB THR 151 56.307 43.080 11.914
ATOM 2413 CG2 THR 151 56.640 42.050 10.050
ATOM 2414 1HG2 THR 151 56.304 42.119 9.015
ATOM 2415 2HG2 THR 151 57.722 42.173 10.089
ATOM 2416 3HG2 THR 151 56.371 41.074 10.454
ATOM 2417 OG1 THR 151 56.470 44.360 10.310
ATOM 2418 1HG THR 151 57.430 44.336 10.299
ATOM 2419 C THR 151 53.990 41.940 11.790
ATOM 2420 O THR 151 53.750 40.870 11.220
ATOM 2421 N THR 152 53.930 42.140 13.120
ATOM 2422 H THR 152 54.292 42.987 13.533
ATOM 2423 CA THR 152 53.440 41.090 14.010
ATOM 2424 HA THR 152 53.880 40.140 13.706
ATOM 2425 CB THR 152 53.730 41.310 15.480
ATOM 2426 HB THR 152 53.436 42.336 15.701
ATOM 2427 CG2 THR 152 53.020 40.360 16.440
ATOM 2428 1HG2 THR 152 53.314 39.334 16.220
ATOM 2429 2HG2 THR 152 53.297 40.605 17.465
ATOM 2430 3HG2 THR 152 51.941 40.462 16.322
ATOM 2431 OG1 THR 152 55.190 41.170 15.650
ATOM 2432 1HG THR 152 55.419 41.303 16.573
ATOM 2433 C THR 152 51.880 40.870 13.790
ATOM 2434 O THR 152 51.410 39.780 13.580
ATOM 2435 N PHE 153 51.190 41.960 13.530
ATOM 2436 H PHE 153 51.655 42.843 13.375
ATOM 2437 CA PHE 153 49.690 41.910 13.400
ATOM 2438 HA PHE 153 49.254 41.438 14.280
ATOM 2439 CB PHE 153 49.140 43.300 13.280
ATOM 2440 2HB PHE 153 49.785 44.074 13.696
ATOM 2441 3HB PHE 153 48.971 43.498 12.222
ATOM 2442 CG PHE 153 47.790 43.440 13.970
ATOM 2443 CD1 PHE 153 46.910 42.390 14.210
ATOM 2444 HD1 PHE 153 47.086 41.374 13.858
ATOM 2445 CE1 PHE 153 45.740 42.690 14.950
ATOM 2446 HE1 PHE 153 45.022 41.880 15.075
ATOM 2447 CZ PHE 153 45.480 43.950 15.510
ATOM 2448 HZ PHE 153 44.630 44.108 16.174
ATOM 2449 CE2 PHE 153 46.340 45.020 15.200
ATOM 2450 HE2 PHE 153 46.121 46.037 15.524
ATOM 2451 CD2 PHE 153 47.480 44.760 14.470
ATOM 2452 HD2 PHE 153 48.183 45.564 14.253
ATOM 2453 C PHE 153 49.400 41.120 12.050
ATOM 2454 O PHE 153 48.360 40.320 11.950
ATOM 2455 N ARG 154 50.290 41.210 11.020
ATOM 2456 H ARG 154 50.979 41.943 11.106
ATOM 2457 CA ARG 154 50.220 40.460 9.750
ATOM 2458 HA ARG 154 49.173 40.412 9.451
ATOM 2459 CB ARG 154 51.030 41.070 8.600
ATOM 2460 2HB ARG 154 50.807 42.136 8.567
ATOM 2461 3HB ARG 154 52.087 40.927 8.827
ATOM 2462 CG ARG 154 50.700 40.420 7.200
ATOM 2463 2HG ARG 154 50.925 39.358 7.297
ATOM 2464 3HG ARG 154 49.629 40.552 7.048
ATOM 2465 CD ARG 154 51.480 41.010 5.970
ATOM 2466 2HD ARG 154 51.480 40.274 5.166
ATOM 2467 3HD ARG 154 50.975 41.916 5.633
ATOM 2468 NE ARG 154 52.860 41.340 6.300
ATOM 2469 HE ARG 154 52.955 42.339 6.414
ATOM 2470 CZ ARG 154 53.950 40.560 6.500
ATOM 2471 NH1 ARG 154 53.920 39.270 6.470
ATOM 2472 1HH1 ARG 154 53.049 38.792 6.290
ATOM 2473 2HH1 ARG 154 54.768 38.744 6.627
ATOM 2474 NH2 ARG 154 55.130 41.050 6.700
ATOM 2475 1HH2 ARG 154 55.263 42.051 6.711
ATOM 2476 2HH2 ARG 154 55.913 40.429 6.844
ATOM 2477 C ARG 154 50.560 38.970 10.020
ATOM 2478 O ARG 154 49.720 38.190 9.730
ATOM 2479 N THR 155 51.740 38.600 10.420
ATOM 2480 H THR 155 52.341 39.336 10.761
ATOM 2481 CA THR 155 52.250 37.260 10.400
ATOM 2482 HA THR 155 51.912 36.824 9.460
ATOM 2483 CB THR 155 53.780 37.090 10.500
ATOM 2484 HB THR 155 53.938 36.013 10.549
ATOM 2485 CG2 THR 155 54.650 37.680 9.400
ATOM 2486 1HG2 THR 155 54.493 38.757 9.350
ATOM 2487 2HG2 THR 155 55.699 37.476 9.616
ATOM 2488 3HG2 THR 155 54.383 37.230 8.444
ATOM 2489 OG1 THR 155 54.210 37.710 11.680
ATOM 2490 1HG THR 155 55.162 37.616 11.762
ATOM 2491 C THR 155 51.670 36.350 11.610
ATOM 2492 O THR 155 51.550 35.160 11.610
ATOM 2493 N GLY 156 51.180 37.060 12.620
ATOM 2494 H GLY 156 50.893 38.019 12.484
ATOM 2495 CA GLY 156 51.040 36.470 13.970
ATOM 2496 2HA GLY 156 50.678 37.270 14.616
ATOM 2497 3HA GLY 156 50.276 35.697 13.887
ATOM 2498 C GLY 156 52.280 35.870 14.580
ATOM 2499 O GLY 156 52.150 34.800 15.170
ATOM 2500 N THR 157 53.470 36.480 14.390
ATOM 2501 H THR 157 53.481 37.212 13.695
ATOM 2502 CA THR 157 54.730 36.130 15.050
ATOM 2503 HA THR 157 54.537 35.703 16.034
ATOM 2504 CB THR 157 55.610 35.110 14.220
ATOM 2505 HB THR 157 56.605 35.125 14.665
ATOM 2506 CG2 THR 157 55.100 33.710 14.190
ATOM 2507 1HG2 THR 157 54.105 33.695 13.745
ATOM 2508 2HG2 THR 157 55.773 33.090 13.597
ATOM 2509 3HG2 THR 157 55.049 33.320 15.206
ATOM 2510 OG1 THR 157 55.800 35.470 12.880
ATOM 2511 1HG THR 157 56.340 34.807 12.444
ATOM 2512 C THR 157 55.570 37.380 15.350
ATOM 2513 O THR 157 55.350 38.490 14.830
ATOM 2514 N TRP 158 56.460 37.310 16.420
ATOM 2515 H TRP 158 56.637 36.358 16.706
ATOM 2516 CA TRP 158 57.200 38.430 17.140
ATOM 2517 HA TRP 158 56.493 39.213 17.414
ATOM 2518 CB TRP 158 57.880 37.920 18.410
ATOM 2519 2HB TRP 158 58.553 37.101 18.155
ATOM 2520 3HB TRP 158 58.442 38.710 18.909
ATOM 2521 CG TRP 158 56.910 37.380 19.420
ATOM 2522 CD1 TRP 158 56.840 36.120 19.840
ATOM 2523 HD1 TRP 158 57.611 35.464 19.435
ATOM 2524 NE1 TRP 158 55.780 35.910 20.720
ATOM 2525 HE1 TRP 158 55.397 34.996 20.912
ATOM 2526 CE2 TRP 158 55.200 37.070 21.020
ATOM 2527 CZ2 TRP 158 54.050 37.460 21.750
ATOM 2528 HZ2 TRP 158 53.585 36.638 22.295
ATOM 2529 CH2 TRP 158 53.570 38.780 21.760
ATOM 2530 HH2 TRP 158 52.658 39.091 22.270
ATOM 2531 CZ3 TRP 158 54.330 39.750 21.060
ATOM 2532 HZ3 TRP 158 54.176 40.820 21.201
ATOM 2533 CE3 TRP 158 55.320 39.340 20.150
ATOM 2534 HE3 TRP 158 55.634 40.111 19.447
ATOM 2535 CD2 TRP 158 55.830 38.070 20.140
ATOM 2536 C TRP 158 58.350 39.000 16.230
ATOM 2537 O TRP 158 59.280 39.630 16.710
ATOM 2538 N ASP 159 58.170 39.020 14.920
ATOM 2539 H ASP 159 57.245 38.781 14.591
ATOM 2540 CA ASP 159 59.230 39.250 13.920
ATOM 2541 HA ASP 159 59.943 38.426 13.958
ATOM 2542 CB ASP 159 58.660 39.340 12.500
ATOM 2543 2HB ASP 159 57.898 40.119 12.528
ATOM 2544 3HB ASP 159 59.445 39.625 11.799
ATOM 2545 CG ASP 159 58.030 38.030 12.050
ATOM 2546 OD1 ASP 159 58.580 37.380 11.170
ATOM 2547 OD2 ASP 159 56.950 37.670 12.550
ATOM 2548 C ASP 159 60.090 40.470 14.230
ATOM 2549 O ASP 159 61.320 40.430 14.240
ATOM 2550 N ALA 160 59.470 41.620 14.420
ATOM 2551 H ALA 160 58.463 41.576 14.361
ATOM 2552 CA ALA 160 60.070 42.870 14.620
ATOM 2553 HA ALA 160 60.873 42.980 13.891
ATOM 2554 CB ALA 160 59.050 43.930 14.370
ATOM 2555 1HB ALA 160 58.244 43.838 15.098
ATOM 2556 2HB ALA 160 59.514 44.912 14.465
ATOM 2557 3HB ALA 160 58.645 43.816 13.364
ATOM 2558 C ALA 160 60.690 43.030 16.000
ATOM 2559 O ALA 160 61.340 44.050 16.260
ATOM 2560 N TYR 161 60.360 42.120 16.950
ATOM 2561 H TYR 161 59.730 41.373 16.694
ATOM 2562 CA TYR 161 60.730 42.270 18.380
ATOM 2563 HA TYR 161 61.180 43.247 18.556
ATOM 2564 CB TYR 161 59.490 42.150 19.230
ATOM 2565 2HB TYR 161 59.091 41.202 18.869
ATOM 2566 3HB TYR 161 59.690 42.076 20.299
ATOM 2567 CG TYR 161 58.480 43.250 18.980
ATOM 2568 CD1 TYR 161 57.620 43.090 17.840
ATOM 2569 HD1 TYR 161 57.663 42.167 17.261
ATOM 2570 CE1 TYR 161 56.730 44.110 17.470
ATOM 2571 HE1 TYR 161 55.999 43.993 16.670
ATOM 2572 CZ TYR 161 56.740 45.330 18.280
ATOM 2573 OH TYR 161 55.880 46.380 17.980
ATOM 2574 HH TYR 161 55.320 46.201 17.221
ATOM 2575 CE2 TYR 161 57.700 45.490 19.320
ATOM 2576 HE2 TYR 161 57.783 46.461 19.808
ATOM 2577 CD2 TYR 161 58.530 44.430 19.720
ATOM 2578 HD2 TYR 161 59.185 44.546 20.584
ATOM 2579 C TYR 161 61.870 41.340 18.770
ATOM 2580 O TYR 161 62.560 41.620 19.760
ATOM 2581 N LYS 162 62.070 40.200 18.030
ATOM 2582 H LYS 162 61.477 40.074 17.222
ATOM 2583 CA LYS 162 62.970 39.090 18.420
ATOM 2584 HA LYS 162 63.396 39.263 19.408
ATOM 2585 CB LYS 162 62.160 37.820 18.460
ATOM 2586 2HB LYS 162 61.276 37.979 19.077
ATOM 2587 3HB LYS 162 61.853 37.559 17.447
ATOM 2588 CG LYS 162 63.010 36.660 19.060
ATOM 2589 2HG LYS 162 63.732 36.374 18.295
ATOM 2590 3HG LYS 162 63.538 37.073 19.920
ATOM 2591 CD LYS 162 62.220 35.440 19.490
ATOM 2592 2HD LYS 162 62.852 34.879 20.179
ATOM 2593 3HD LYS 162 61.339 35.803 20.020
ATOM 2594 CE LYS 162 61.780 34.520 18.330
ATOM 2595 2HE LYS 162 60.797 34.093 18.530
ATOM 2596 3HE LYS 162 61.751 35.073 17.391
ATOM 2597 NZ LYS 162 62.790 33.420 18.230
ATOM 2598 1HZ LYS 162 62.816 32.907 19.100
ATOM 2599 2HZ LYS 162 62.534 32.795 17.479
ATOM 2600 3HZ LYS 162 63.701 33.815 18.044
ATOM 2601 C LYS 162 64.210 39.000 17.570
ATOM 2602 O LYS 162 64.120 39.120 16.360
ATOM 2603 OXT LYS 162 65.310 38.890 18.140
TER
END
wrappers/python/tests/systems/methanol-box.pdb 0 → 100644
View file @ d1d74008
ATOM 1 HC1 MOH 1 11.529 11.103 11.363
ATOM 2 C1 MOH 1 12.163 11.227 10.475
ATOM 3 HC2 MOH 1 11.850 12.147 9.963
ATOM 4 HC3 MOH 1 12.057 10.308 9.882
ATOM 5 O1 MOH 1 13.504 11.412 10.871
ATOM 6 HO1 MOH 1 13.621 11.779 11.751
TER
ATOM 7 HC1 MOH 2 5.143 8.602 1.649
ATOM 8 C1 MOH 2 5.636 9.270 0.930
ATOM 9 HC2 MOH 2 6.431 8.688 0.444
ATOM 10 HC3 MOH 2 5.995 10.188 1.414
ATOM 11 O1 MOH 2 4.703 9.712 -0.029
ATOM 12 HO1 MOH 2 3.798 9.750 0.290
TER
ATOM 13 HC1 MOH 3 2.258 10.613 9.015
ATOM 14 C1 MOH 3 1.584 9.783 9.260
ATOM 15 HC2 MOH 3 0.639 10.208 9.625
ATOM 16 HC3 MOH 3 2.075 9.235 10.076
ATOM 17 O1 MOH 3 1.149 8.883 8.265
ATOM 18 HO1 MOH 3 1.891 8.430 7.860
TER
ATOM 19 HC1 MOH 4 16.575 7.477 14.838
ATOM 20 C1 MOH 4 15.942 7.446 13.942
ATOM 21 HC2 MOH 4 15.812 6.416 13.583
ATOM 22 HC3 MOH 4 16.354 8.107 13.168
ATOM 23 O1 MOH 4 14.750 7.918 14.530
ATOM 24 HO1 MOH 4 14.138 7.950 13.791
TER
ATOM 25 HC1 MOH 5 0.447 14.058 14.977
ATOM 26 C1 MOH 5 0.362 13.845 16.050
ATOM 27 HC2 MOH 5 0.275 12.776 16.285
ATOM 28 HC3 MOH 5 -0.664 14.143 16.305
ATOM 29 O1 MOH 5 1.299 14.562 16.822
ATOM 30 HO1 MOH 5 2.219 14.307 16.722
TER
ATOM 31 HC1 MOH 6 12.336 6.944 18.253
ATOM 32 C1 MOH 6 11.972 6.909 17.217
ATOM 33 HC2 MOH 6 11.309 6.035 17.174
ATOM 34 HC3 MOH 6 12.739 6.871 16.432
ATOM 35 O1 MOH 6 11.312 8.140 17.023
ATOM 36 HO1 MOH 6 11.878 8.723 16.512
TER
ATOM 37 HC1 MOH 7 20.062 16.731 15.548
ATOM 38 C1 MOH 7 20.451 16.959 14.547
ATOM 39 HC2 MOH 7 19.517 17.067 13.978
ATOM 40 HC3 MOH 7 21.162 16.179 14.243
ATOM 41 O1 MOH 7 21.134 18.137 14.912
ATOM 42 HO1 MOH 7 20.641 18.540 15.630
TER
ATOM 43 HC1 MOH 8 6.344 19.098 15.794
ATOM 44 C1 MOH 8 6.923 18.652 14.975
ATOM 45 HC2 MOH 8 6.384 17.804 14.533
ATOM 46 HC3 MOH 8 7.794 18.093 15.341
ATOM 47 O1 MOH 8 7.325 19.574 13.987
ATOM 48 HO1 MOH 8 8.095 19.109 13.651
TER
ATOM 49 HC1 MOH 9 3.123 12.727 16.953
ATOM 50 C1 MOH 9 4.212 12.852 16.901
ATOM 51 HC2 MOH 9 4.684 12.219 16.138
ATOM 52 HC3 MOH 9 4.642 12.541 17.863
ATOM 53 O1 MOH 9 4.517 14.222 16.766
ATOM 54 HO1 MOH 9 4.442 14.465 17.692
TER
ATOM 55 HC1 MOH 10 14.575 11.530 16.798
ATOM 56 C1 MOH 10 13.678 10.963 17.083
ATOM 57 HC2 MOH 10 12.804 11.593 17.293
ATOM 58 HC3 MOH 10 13.915 10.185 17.819
ATOM 59 O1 MOH 10 13.520 10.417 15.793
ATOM 60 HO1 MOH 10 13.945 9.559 15.718
TER
ATOM 61 HC1 MOH 11 4.138 11.483 14.047
ATOM 62 C1 MOH 11 4.416 10.958 13.124
ATOM 63 HC2 MOH 11 4.320 11.605 12.241
ATOM 64 HC3 MOH 11 3.830 10.033 13.049
ATOM 65 O1 MOH 11 5.709 10.447 13.361
ATOM 66 HO1 MOH 11 5.657 9.890 14.141
TER
ATOM 67 HC1 MOH 12 10.748 3.490 14.436
ATOM 68 C1 MOH 12 10.771 2.828 13.560
ATOM 69 HC2 MOH 12 11.148 3.426 12.721
ATOM 70 HC3 MOH 12 9.827 2.297 13.384
ATOM 71 O1 MOH 12 11.799 1.894 13.802
ATOM 72 HO1 MOH 12 12.633 2.314 13.577
TER
ATOM 73 HC1 MOH 13 3.997 6.864 0.358
ATOM 74 C1 MOH 13 4.236 6.096 1.105
ATOM 75 HC2 MOH 13 5.123 6.432 1.659
ATOM 76 HC3 MOH 13 4.412 5.169 0.543
ATOM 77 O1 MOH 13 3.156 6.024 2.009
ATOM 78 HO1 MOH 13 2.410 5.715 1.491
TER
ATOM 79 HC1 MOH 14 5.069 18.344 4.627
ATOM 80 C1 MOH 14 4.962 19.208 5.297
ATOM 81 HC2 MOH 14 4.235 18.990 6.091
ATOM 82 HC3 MOH 14 4.614 20.071 4.714
ATOM 83 O1 MOH 14 6.208 19.626 5.808
ATOM 84 HO1 MOH 14 6.088 20.525 6.122
TER
ATOM 85 HC1 MOH 15 4.029 20.228 13.925
ATOM 86 C1 MOH 15 3.399 19.444 14.367
ATOM 87 HC2 MOH 15 2.681 19.916 15.051
ATOM 88 HC3 MOH 15 3.894 18.580 14.829
ATOM 89 O1 MOH 15 2.694 18.888 13.281
ATOM 90 HO1 MOH 15 1.926 18.413 13.606
TER
ATOM 91 HC1 MOH 16 20.493 11.135 12.332
ATOM 92 C1 MOH 16 19.931 10.651 13.142
ATOM 93 HC2 MOH 16 20.250 9.605 13.239
ATOM 94 HC3 MOH 16 18.878 10.622 12.830
ATOM 95 O1 MOH 16 20.171 11.201 14.418
ATOM 96 HO1 MOH 16 21.010 10.993 14.836
TER
ATOM 97 HC1 MOH 17 8.591 15.069 12.577
ATOM 98 C1 MOH 17 9.647 14.944 12.849
ATOM 99 HC2 MOH 17 9.875 13.870 12.814
ATOM 100 HC3 MOH 17 9.681 15.350 13.869
ATOM 101 O1 MOH 17 10.576 15.565 11.989
ATOM 102 HO1 MOH 17 10.148 16.135 11.345
TER
ATOM 103 HC1 MOH 18 2.923 0.490 9.748
ATOM 104 C1 MOH 18 2.037 0.743 10.346
ATOM 105 HC2 MOH 18 2.214 0.184 11.274
ATOM 106 HC3 MOH 18 1.152 0.341 9.835
ATOM 107 O1 MOH 18 1.817 2.105 10.638
ATOM 108 HO1 MOH 18 1.347 2.226 11.466
TER
ATOM 109 HC1 MOH 19 17.840 14.736 14.967
ATOM 110 C1 MOH 19 17.292 15.451 15.594
ATOM 111 HC2 MOH 19 16.496 15.898 14.983
ATOM 112 HC3 MOH 19 17.955 16.254 15.943
ATOM 113 O1 MOH 19 16.738 14.803 16.717
ATOM 114 HO1 MOH 19 17.159 13.952 16.862
TER
ATOM 115 HC1 MOH 20 15.940 2.969 6.217
ATOM 116 C1 MOH 20 15.812 3.264 5.167
ATOM 117 HC2 MOH 20 15.929 4.353 5.250
ATOM 118 HC3 MOH 20 14.847 2.886 4.805
ATOM 119 O1 MOH 20 16.751 2.666 4.301
ATOM 120 HO1 MOH 20 17.523 3.170 4.568
TER
ATOM 121 HC1 MOH 21 1.373 9.303 2.587
ATOM 122 C1 MOH 21 2.003 9.995 2.013
ATOM 123 HC2 MOH 21 2.979 9.944 2.515
ATOM 124 HC3 MOH 21 1.535 10.988 2.055
ATOM 125 O1 MOH 21 2.056 9.547 0.677
ATOM 126 HO1 MOH 21 1.462 10.146 0.220
TER
ATOM 127 HC1 MOH 22 14.341 15.437 8.374
ATOM 128 C1 MOH 22 13.899 14.726 9.085
ATOM 129 HC2 MOH 22 12.931 15.198 9.299
ATOM 130 HC3 MOH 22 14.385 14.771 10.069
ATOM 131 O1 MOH 22 13.850 13.455 8.476
ATOM 132 HO1 MOH 22 13.845 12.811 9.188
TER
ATOM 133 HC1 MOH 23 3.215 6.446 5.024
ATOM 134 C1 MOH 23 2.687 7.125 5.706
ATOM 135 HC2 MOH 23 1.813 6.642 6.163
ATOM 136 HC3 MOH 23 2.395 8.066 5.220
ATOM 137 O1 MOH 23 3.514 7.559 6.763
ATOM 138 HO1 MOH 23 4.094 6.874 7.104
TER
ATOM 139 HC1 MOH 24 1.967 6.279 19.674
ATOM 140 C1 MOH 24 0.973 5.909 19.956
ATOM 141 HC2 MOH 24 0.599 5.413 19.050
ATOM 142 HC3 MOH 24 0.392 6.742 20.375
ATOM 143 O1 MOH 24 1.125 4.894 20.923
ATOM 144 HO1 MOH 24 0.436 4.226 20.887
TER
ATOM 145 HC1 MOH 25 7.190 11.216 19.994
ATOM 146 C1 MOH 25 7.184 12.278 20.271
ATOM 147 HC2 MOH 25 6.180 12.556 20.619
ATOM 148 HC3 MOH 25 7.479 12.940 19.446
ATOM 149 O1 MOH 25 8.149 12.600 21.248
ATOM 150 HO1 MOH 25 8.095 12.051 22.034
TER
ATOM 151 HC1 MOH 26 2.843 16.722 4.284
ATOM 152 C1 MOH 26 2.072 16.019 3.943
ATOM 153 HC2 MOH 26 2.136 15.918 2.852
ATOM 154 HC3 MOH 26 1.112 16.410 4.303
ATOM 155 O1 MOH 26 2.330 14.733 4.461
ATOM 156 HO1 MOH 26 3.087 14.479 3.927
TER
ATOM 157 HC1 MOH 27 6.658 17.988 18.607
ATOM 158 C1 MOH 27 6.794 17.191 17.864
ATOM 159 HC2 MOH 27 7.173 16.298 18.378
ATOM 160 HC3 MOH 27 7.554 17.539 17.151
ATOM 161 O1 MOH 27 5.622 16.830 17.169
ATOM 162 HO1 MOH 27 5.756 16.105 16.554
TER
ATOM 163 HC1 MOH 28 11.844 1.825 10.564
ATOM 164 C1 MOH 28 11.948 0.910 9.966
ATOM 165 HC2 MOH 28 11.310 0.099 10.342
ATOM 166 HC3 MOH 28 12.979 0.545 9.868
ATOM 167 O1 MOH 28 11.454 1.334 8.715
ATOM 168 HO1 MOH 28 12.149 1.966 8.519
TER
ATOM 169 HC1 MOH 29 11.519 18.704 14.407
ATOM 170 C1 MOH 29 11.033 19.311 13.632
ATOM 171 HC2 MOH 29 11.823 19.580 12.919
ATOM 172 HC3 MOH 29 10.684 20.250 14.083
ATOM 173 O1 MOH 29 9.957 18.630 13.028
ATOM 174 HO1 MOH 29 10.237 17.711 13.030
TER
ATOM 175 HC1 MOH 30 17.260 4.629 12.516
ATOM 176 C1 MOH 30 18.237 4.449 12.048
ATOM 177 HC2 MOH 30 19.076 4.955 12.544
ATOM 178 HC3 MOH 30 18.100 4.774 11.008
ATOM 179 O1 MOH 30 18.581 3.083 12.076
ATOM 180 HO1 MOH 30 17.795 2.611 11.792
TER
ATOM 181 HC1 MOH 31 15.550 2.049 8.207
ATOM 182 C1 MOH 31 15.077 2.807 8.846
ATOM 183 HC2 MOH 31 15.768 3.660 8.858
ATOM 184 HC3 MOH 31 14.988 2.535 9.906
ATOM 185 O1 MOH 31 13.798 3.161 8.370
ATOM 186 HO1 MOH 31 13.810 4.088 8.122
TER
ATOM 187 HC1 MOH 32 15.532 19.313 13.650
ATOM 188 C1 MOH 32 15.489 18.225 13.512
ATOM 189 HC2 MOH 32 14.686 17.939 12.819
ATOM 190 HC3 MOH 32 15.353 17.820 14.524
ATOM 191 O1 MOH 32 16.716 17.752 13.004
ATOM 192 HO1 MOH 32 16.703 17.753 12.044
TER
ATOM 193 HC1 MOH 33 18.646 5.487 0.515
ATOM 194 C1 MOH 33 17.998 5.893 -0.273
ATOM 195 HC2 MOH 33 17.148 5.208 -0.390
ATOM 196 HC3 MOH 33 18.606 5.915 -1.187
ATOM 197 O1 MOH 33 17.512 7.133 0.191
ATOM 198 HO1 MOH 33 17.758 7.225 1.114
TER
ATOM 199 HC1 MOH 34 17.643 18.739 15.460
ATOM 200 C1 MOH 34 18.392 19.502 15.711
ATOM 201 HC2 MOH 34 17.796 20.370 16.019
ATOM 202 HC3 MOH 34 19.007 19.678 14.819
ATOM 203 O1 MOH 34 19.192 18.970 16.743
ATOM 204 HO1 MOH 34 18.678 18.900 17.551
TER
ATOM 205 HC1 MOH 35 16.502 0.310 2.444
ATOM 206 C1 MOH 35 16.549 0.912 1.526
ATOM 207 HC2 MOH 35 15.540 1.285 1.304
ATOM 208 HC3 MOH 35 16.737 0.210 0.704
ATOM 209 O1 MOH 35 17.279 2.113 1.644
ATOM 210 HO1 MOH 35 17.151 2.436 2.539
TER
ATOM 211 HC1 MOH 36 4.089 10.686 7.970
ATOM 212 C1 MOH 36 4.414 11.030 6.979
ATOM 213 HC2 MOH 36 5.310 11.657 7.077
ATOM 214 HC3 MOH 36 3.649 11.589 6.424
ATOM 215 O1 MOH 36 4.807 9.922 6.201
ATOM 216 HO1 MOH 36 4.261 9.205 6.529
TER
ATOM 217 HC1 MOH 37 8.885 9.270 19.129
ATOM 218 C1 MOH 37 8.606 8.253 19.435
ATOM 219 HC2 MOH 37 7.788 7.839 18.831
ATOM 220 HC3 MOH 37 8.252 8.289 20.474
ATOM 221 O1 MOH 37 9.784 7.486 19.326
ATOM 222 HO1 MOH 37 10.327 7.745 18.578
TER
ATOM 223 HC1 MOH 38 7.898 8.839 15.320
ATOM 224 C1 MOH 38 8.918 9.243 15.359
ATOM 225 HC2 MOH 38 9.642 8.488 15.023
ATOM 226 HC3 MOH 38 9.204 9.372 16.411
ATOM 227 O1 MOH 38 8.953 10.482 14.686
ATOM 228 HO1 MOH 38 9.496 11.039 15.248
TER
ATOM 229 HC1 MOH 39 3.005 19.354 8.316
ATOM 230 C1 MOH 39 2.597 18.342 8.188
ATOM 231 HC2 MOH 39 3.382 17.575 8.142
ATOM 232 HC3 MOH 39 2.015 18.250 7.262
ATOM 233 O1 MOH 39 1.806 18.213 9.348
ATOM 234 HO1 MOH 39 2.546 18.335 9.948
TER
ATOM 235 HC1 MOH 40 6.136 3.575 6.573
ATOM 236 C1 MOH 40 6.447 2.581 6.921
ATOM 237 HC2 MOH 40 6.236 2.536 7.998
ATOM 238 HC3 MOH 40 7.492 2.290 6.750
ATOM 239 O1 MOH 40 5.530 1.659 6.376
ATOM 240 HO1 MOH 40 4.637 1.993 6.489
TER
ATOM 241 HC1 MOH 41 8.466 13.488 14.939
ATOM 242 C1 MOH 41 7.498 13.315 15.429
ATOM 243 HC2 MOH 41 7.762 13.266 16.493
ATOM 244 HC3 MOH 41 7.011 12.401 15.065
ATOM 245 O1 MOH 41 6.716 14.419 15.029
ATOM 246 HO1 MOH 41 5.803 14.218 15.245
TER
ATOM 247 HC1 MOH 42 14.696 7.964 2.126
ATOM 248 C1 MOH 42 14.226 7.809 1.146
ATOM 249 HC2 MOH 42 13.179 8.128 1.241
ATOM 250 HC3 MOH 42 14.254 6.750 0.857
ATOM 251 O1 MOH 42 14.970 8.607 0.253
ATOM 252 HO1 MOH 42 15.837 8.195 0.275
TER
ATOM 253 HC1 MOH 43 8.704 8.317 5.746
ATOM 254 C1 MOH 43 7.948 8.090 4.984
ATOM 255 HC2 MOH 43 7.330 7.260 5.351
ATOM 256 HC3 MOH 43 8.448 7.872 4.031
ATOM 257 O1 MOH 43 7.169 9.212 4.633
ATOM 258 HO1 MOH 43 6.545 9.358 5.348
TER
ATOM 259 HC1 MOH 44 12.046 6.877 11.534
ATOM 260 C1 MOH 44 12.048 7.954 11.751
ATOM 261 HC2 MOH 44 11.208 8.344 12.340
ATOM 262 HC3 MOH 44 11.977 8.533 10.821
ATOM 263 O1 MOH 44 13.263 8.237 12.408
ATOM 264 HO1 MOH 44 13.482 9.167 12.310
TER
ATOM 265 HC1 MOH 45 10.007 15.221 17.905
ATOM 266 C1 MOH 45 10.434 15.528 16.942
ATOM 267 HC2 MOH 45 10.783 16.568 17.003
ATOM 268 HC3 MOH 45 9.551 15.516 16.290
ATOM 269 O1 MOH 45 11.405 14.544 16.666
ATOM 270 HO1 MOH 45 12.258 14.958 16.817
TER
ATOM 271 HC1 MOH 46 19.498 16.371 18.871
ATOM 272 C1 MOH 46 19.952 15.973 19.788
ATOM 273 HC2 MOH 46 19.201 15.871 20.583
ATOM 274 HC3 MOH 46 20.705 16.707 20.103
ATOM 275 O1 MOH 46 20.565 14.734 19.506
ATOM 276 HO1 MOH 46 20.756 14.664 18.568
TER
ATOM 277 HC1 MOH 47 8.352 7.345 12.858
ATOM 278 C1 MOH 47 7.379 7.342 12.349
ATOM 279 HC2 MOH 47 7.446 7.322 11.254
ATOM 280 HC3 MOH 47 6.769 8.193 12.681
ATOM 281 O1 MOH 47 6.592 6.250 12.767
ATOM 282 HO1 MOH 47 5.649 6.433 12.766
TER
ATOM 283 HC1 MOH 48 10.470 2.802 4.998
ATOM 284 C1 MOH 48 10.224 3.603 5.708
ATOM 285 HC2 MOH 48 10.937 4.438 5.678
ATOM 286 HC3 MOH 48 10.099 3.149 6.700
ATOM 287 O1 MOH 48 9.015 4.149 5.230
ATOM 288 HO1 MOH 48 9.089 4.277 4.281
TER
ATOM 289 HC1 MOH 49 18.778 13.777 2.317
ATOM 290 C1 MOH 49 19.792 14.191 2.397
ATOM 291 HC2 MOH 49 19.987 14.157 3.477
ATOM 292 HC3 MOH 49 19.647 15.221 2.045
ATOM 293 O1 MOH 49 20.689 13.547 1.520
ATOM 294 HO1 MOH 49 20.517 13.932 0.657
TER
ATOM 295 HC1 MOH 50 18.790 10.515 0.753
ATOM 296 C1 MOH 50 19.162 10.950 -0.184
ATOM 297 HC2 MOH 50 18.662 11.864 -0.529
ATOM 298 HC3 MOH 50 18.977 10.111 -0.869
ATOM 299 O1 MOH 50 20.501 11.340 0.027
ATOM 300 HO1 MOH 50 20.519 12.083 0.634
TER
ATOM 301 HC1 MOH 51 3.535 3.134 0.739
ATOM 302 C1 MOH 51 4.262 2.880 1.521
ATOM 303 HC2 MOH 51 3.964 3.140 2.546
ATOM 304 HC3 MOH 51 5.172 3.401 1.196
ATOM 305 O1 MOH 51 4.551 1.505 1.406
ATOM 306 HO1 MOH 51 5.469 1.424 1.139
TER
ATOM 307 HC1 MOH 52 5.449 6.355 9.804
ATOM 308 C1 MOH 52 5.760 5.672 9.002
ATOM 309 HC2 MOH 52 5.975 4.713 9.491
ATOM 310 HC3 MOH 52 6.591 6.070 8.404
ATOM 311 O1 MOH 52 4.690 5.525 8.096
ATOM 312 HO1 MOH 52 4.053 5.060 8.643
TER
ATOM 313 HC1 MOH 53 16.159 9.109 16.364
ATOM 314 C1 MOH 53 16.345 9.122 17.446
ATOM 315 HC2 MOH 53 15.526 8.617 17.977
ATOM 316 HC3 MOH 53 16.472 10.147 17.818
ATOM 317 O1 MOH 53 17.542 8.520 17.887
ATOM 318 HO1 MOH 53 17.352 8.099 18.728
TER
ATOM 319 HC1 MOH 54 13.285 4.099 11.765
ATOM 320 C1 MOH 54 13.781 4.427 12.688
ATOM 321 HC2 MOH 54 13.164 5.113 13.284
ATOM 322 HC3 MOH 54 14.670 4.929 12.284
ATOM 323 O1 MOH 54 14.104 3.377 13.573
ATOM 324 HO1 MOH 54 14.952 3.624 13.950
TER
ATOM 325 HC1 MOH 55 16.056 5.891 3.098
ATOM 326 C1 MOH 55 16.528 6.717 3.648
ATOM 327 HC2 MOH 55 17.147 6.335 4.471
ATOM 328 HC3 MOH 55 15.793 7.446 4.013
ATOM 329 O1 MOH 55 17.449 7.441 2.865
ATOM 330 HO1 MOH 55 17.723 8.218 3.359
TER
ATOM 331 HC1 MOH 56 5.669 17.194 10.207
ATOM 332 C1 MOH 56 5.314 17.502 11.200
ATOM 333 HC2 MOH 56 6.084 18.003 11.801
ATOM 334 HC3 MOH 56 5.103 16.508 11.614
ATOM 335 O1 MOH 56 4.138 18.244 10.965
ATOM 336 HO1 MOH 56 3.790 18.529 11.813
TER
ATOM 337 HC1 MOH 57 3.407 1.530 16.662
ATOM 338 C1 MOH 57 2.924 1.926 17.566
ATOM 339 HC2 MOH 57 2.392 2.863 17.358
ATOM 340 HC3 MOH 57 3.777 2.262 18.171
ATOM 341 O1 MOH 57 2.115 1.015 18.276
ATOM 342 HO1 MOH 57 2.353 0.140 17.961
TER
ATOM 343 HC1 MOH 58 5.356 12.356 4.192
ATOM 344 C1 MOH 58 5.686 13.300 3.738
ATOM 345 HC2 MOH 58 6.541 12.990 3.123
ATOM 346 HC3 MOH 58 5.918 13.991 4.560
ATOM 347 O1 MOH 58 4.771 13.818 2.799
ATOM 348 HO1 MOH 58 5.288 14.099 2.040
TER
ATOM 349 HC1 MOH 59 9.065 4.806 15.165
ATOM 350 C1 MOH 59 8.046 4.674 15.552
ATOM 351 HC2 MOH 59 8.237 4.455 16.611
ATOM 352 HC3 MOH 59 7.513 3.880 15.011
ATOM 353 O1 MOH 59 7.289 5.863 15.596
ATOM 354 HO1 MOH 59 7.118 6.034 14.667
TER
ATOM 355 HC1 MOH 60 8.268 4.805 19.729
ATOM 356 C1 MOH 60 9.069 4.061 19.624
ATOM 357 HC2 MOH 60 10.012 4.602 19.779
ATOM 358 HC3 MOH 60 8.966 3.722 18.585
ATOM 359 O1 MOH 60 9.247 3.082 20.622
ATOM 360 HO1 MOH 60 8.458 2.539 20.693
TER
ATOM 361 HC1 MOH 61 8.519 18.651 10.167
ATOM 362 C1 MOH 61 8.691 17.823 9.468
ATOM 363 HC2 MOH 61 9.608 17.986 8.887
ATOM 364 HC3 MOH 61 7.792 17.785 8.838
ATOM 365 O1 MOH 61 8.630 16.602 10.171
ATOM 366 HO1 MOH 61 8.087 15.968 9.697
TER
ATOM 367 HC1 MOH 62 19.538 3.900 17.608
ATOM 368 C1 MOH 62 19.681 3.187 16.784
ATOM 369 HC2 MOH 62 19.152 2.275 17.090
ATOM 370 HC3 MOH 62 20.769 3.193 16.636
ATOM 371 O1 MOH 62 19.035 3.796 15.688
ATOM 372 HO1 MOH 62 19.157 4.746 15.748
TER
ATOM 373 HC1 MOH 63 19.359 10.436 5.062
ATOM 374 C1 MOH 63 18.896 10.893 4.177
ATOM 375 HC2 MOH 63 19.600 10.985 3.340
ATOM 376 HC3 MOH 63 18.540 11.908 4.399
ATOM 377 O1 MOH 63 17.918 9.952 3.796
ATOM 378 HO1 MOH 63 17.237 10.421 3.308
TER
ATOM 379 HC1 MOH 64 0.220 16.805 7.330
ATOM 380 C1 MOH 64 -0.689 17.378 7.106
ATOM 381 HC2 MOH 64 -1.477 16.638 6.914
ATOM 382 HC3 MOH 64 -0.712 18.203 6.382
ATOM 383 O1 MOH 64 -0.871 17.973 8.372
ATOM 384 HO1 MOH 64 -0.014 18.206 8.735
TER
ATOM 385 HC1 MOH 65 1.612 13.616 7.093
ATOM 386 C1 MOH 65 0.730 13.070 6.733
ATOM 387 HC2 MOH 65 0.194 12.641 7.589
ATOM 388 HC3 MOH 65 1.191 12.246 6.172
ATOM 389 O1 MOH 65 -0.135 13.766 5.863
ATOM 390 HO1 MOH 65 0.379 13.953 5.074
TER
ATOM 391 HC1 MOH 66 8.167 6.045 1.499
ATOM 392 C1 MOH 66 8.477 5.656 2.478
ATOM 393 HC2 MOH 66 7.664 5.996 3.133
ATOM 394 HC3 MOH 66 9.485 5.896 2.841
ATOM 395 O1 MOH 66 8.447 4.247 2.511
ATOM 396 HO1 MOH 66 8.773 3.941 1.661
TER
ATOM 397 HC1 MOH 67 3.611 2.636 12.963
ATOM 398 C1 MOH 67 3.279 2.998 13.946
ATOM 399 HC2 MOH 67 4.046 3.591 14.462
ATOM 400 HC3 MOH 67 3.114 2.196 14.677
ATOM 401 O1 MOH 67 2.062 3.710 13.977
ATOM 402 HO1 MOH 67 1.287 3.167 13.814
TER
ATOM 403 HC1 MOH 68 19.918 7.055 6.964
ATOM 404 C1 MOH 68 19.075 6.761 7.603
ATOM 405 HC2 MOH 68 19.269 5.840 8.169
ATOM 406 HC3 MOH 68 18.133 6.629 7.055
ATOM 407 O1 MOH 68 18.971 7.919 8.400
ATOM 408 HO1 MOH 68 19.852 8.299 8.355
TER
ATOM 409 HC1 MOH 69 2.008 18.746 1.920
ATOM 410 C1 MOH 69 1.941 19.638 1.282
ATOM 411 HC2 MOH 69 1.020 19.436 0.718
ATOM 412 HC3 MOH 69 2.830 19.667 0.638
ATOM 413 O1 MOH 69 1.888 20.683 2.226
ATOM 414 HO1 MOH 69 2.406 21.401 1.854
TER
ATOM 415 HC1 MOH 70 3.658 13.728 12.665
ATOM 416 C1 MOH 70 2.790 14.039 12.069
ATOM 417 HC2 MOH 70 3.363 14.304 11.171
ATOM 418 HC3 MOH 70 2.198 14.897 12.415
ATOM 419 O1 MOH 70 1.932 12.934 11.889
ATOM 420 HO1 MOH 70 1.214 13.209 11.314
TER
ATOM 421 HC1 MOH 71 16.510 12.711 14.131
ATOM 422 C1 MOH 71 16.812 11.763 14.596
ATOM 423 HC2 MOH 71 17.173 10.966 13.933
ATOM 424 HC3 MOH 71 15.940 11.302 15.079
ATOM 425 O1 MOH 71 17.647 12.152 15.663
ATOM 426 HO1 MOH 71 18.535 11.817 15.521
TER
ATOM 427 HC1 MOH 72 4.869 17.811 0.901
ATOM 428 C1 MOH 72 5.141 17.215 1.782
ATOM 429 HC2 MOH 72 4.290 16.554 1.990
ATOM 430 HC3 MOH 72 5.338 17.887 2.628
ATOM 431 O1 MOH 72 6.272 16.543 1.275
ATOM 432 HO1 MOH 72 6.933 17.238 1.304
TER
ATOM 433 HC1 MOH 73 13.289 14.532 2.814
ATOM 434 C1 MOH 73 12.965 14.133 3.785
ATOM 435 HC2 MOH 73 13.587 14.567 4.580
ATOM 436 HC3 MOH 73 13.141 13.050 3.761
ATOM 437 O1 MOH 73 11.609 14.457 3.993
ATOM 438 HO1 MOH 73 11.158 14.028 3.262
TER
ATOM 439 HC1 MOH 74 15.543 16.969 9.659
ATOM 440 C1 MOH 74 16.433 17.451 9.232
ATOM 441 HC2 MOH 74 16.122 18.183 8.475
ATOM 442 HC3 MOH 74 17.077 16.663 8.820
ATOM 443 O1 MOH 74 17.123 18.164 10.234
ATOM 444 HO1 MOH 74 17.960 18.385 9.819
TER
ATOM 445 HC1 MOH 75 15.257 12.119 5.499
ATOM 446 C1 MOH 75 14.686 11.248 5.847
ATOM 447 HC2 MOH 75 15.371 10.774 6.562
ATOM 448 HC3 MOH 75 14.634 10.578 4.978
ATOM 449 O1 MOH 75 13.417 11.503 6.407
ATOM 450 HO1 MOH 75 13.473 12.233 7.028
TER
ATOM 451 HC1 MOH 76 10.458 13.893 6.825
ATOM 452 C1 MOH 76 10.573 13.385 7.791
ATOM 453 HC2 MOH 76 9.635 13.317 8.358
ATOM 454 HC3 MOH 76 11.439 13.797 8.326
ATOM 455 O1 MOH 76 10.878 12.047 7.467
ATOM 456 HO1 MOH 76 11.749 12.033 7.065
TER
ATOM 457 HC1 MOH 77 13.501 13.972 13.150
ATOM 458 C1 MOH 77 13.518 13.304 14.021
ATOM 459 HC2 MOH 77 12.648 13.405 14.683
ATOM 460 HC3 MOH 77 14.451 13.580 14.531
ATOM 461 O1 MOH 77 13.555 11.978 13.541
ATOM 462 HO1 MOH 77 13.452 11.392 14.294
TER
ATOM 463 HC1 MOH 78 18.048 14.602 7.720
ATOM 464 C1 MOH 78 17.223 14.380 7.030
ATOM 465 HC2 MOH 78 16.684 15.213 6.560
ATOM 466 HC3 MOH 78 16.424 13.891 7.603
ATOM 467 O1 MOH 78 17.544 13.751 5.810
ATOM 468 HO1 MOH 78 18.497 13.855 5.768
TER
ATOM 469 HC1 MOH 79 10.113 19.267 2.062
ATOM 470 C1 MOH 79 9.734 18.258 1.854
ATOM 471 HC2 MOH 79 9.978 17.559 2.664
ATOM 472 HC3 MOH 79 10.109 17.878 0.894
ATOM 473 O1 MOH 79 8.336 18.441 1.833
ATOM 474 HO1 MOH 79 8.226 18.882 2.679
TER
ATOM 475 HC1 MOH 80 4.885 14.619 8.097
ATOM 476 C1 MOH 80 5.889 14.194 8.235
ATOM 477 HC2 MOH 80 6.146 13.758 7.261
ATOM 478 HC3 MOH 80 5.775 13.474 9.057
ATOM 479 O1 MOH 80 6.801 15.226 8.538
ATOM 480 HO1 MOH 80 6.904 15.814 7.786
TER
ATOM 481 HC1 MOH 81 10.600 11.972 18.640
ATOM 482 C1 MOH 81 9.782 12.165 17.934
ATOM 483 HC2 MOH 81 9.244 13.110 18.094
ATOM 484 HC3 MOH 81 9.046 11.371 18.114
ATOM 485 O1 MOH 81 10.276 12.089 16.616
ATOM 486 HO1 MOH 81 10.791 12.893 16.517
TER
ATOM 487 HC1 MOH 82 0.839 15.949 10.688
ATOM 488 C1 MOH 82 0.190 15.380 10.009
ATOM 489 HC2 MOH 82 0.672 15.449 9.025
ATOM 490 HC3 MOH 82 -0.859 15.699 9.958
ATOM 491 O1 MOH 82 0.099 14.033 10.417
ATOM 492 HO1 MOH 82 -0.645 13.660 9.938
TER
ATOM 493 HC1 MOH 83 7.500 12.914 11.805
ATOM 494 C1 MOH 83 8.257 12.333 11.263
ATOM 495 HC2 MOH 83 9.269 12.594 11.600
ATOM 496 HC3 MOH 83 8.391 12.487 10.184
ATOM 497 O1 MOH 83 8.107 10.950 11.492
ATOM 498 HO1 MOH 83 7.465 10.833 12.197
TER
ATOM 499 HC1 MOH 84 5.813 0.334 19.557
ATOM 500 C1 MOH 84 6.596 -0.130 20.172
ATOM 501 HC2 MOH 84 7.402 -0.420 19.486
ATOM 502 HC3 MOH 84 6.091 -1.021 20.567
ATOM 503 O1 MOH 84 6.990 0.776 21.178
ATOM 504 HO1 MOH 84 7.317 0.344 21.971
TER
ATOM 505 HC1 MOH 85 14.624 17.649 17.394
ATOM 506 C1 MOH 85 13.769 17.043 17.066
ATOM 507 HC2 MOH 85 13.761 17.259 15.989
ATOM 508 HC3 MOH 85 12.892 17.354 17.649
ATOM 509 O1 MOH 85 14.107 15.681 17.200
ATOM 510 HO1 MOH 85 15.030 15.536 16.978
TER
ATOM 511 HC1 MOH 86 15.158 1.704 17.997
ATOM 512 C1 MOH 86 16.126 1.210 18.153
ATOM 513 HC2 MOH 86 16.497 1.538 19.133
ATOM 514 HC3 MOH 86 16.739 1.549 17.307
ATOM 515 O1 MOH 86 15.917 -0.183 18.105
ATOM 516 HO1 MOH 86 15.006 -0.314 18.377
TER
ATOM 517 HC1 MOH 87 2.251 17.719 16.605
ATOM 518 C1 MOH 87 2.405 18.085 17.628
ATOM 519 HC2 MOH 87 2.333 17.227 18.309
ATOM 520 HC3 MOH 87 1.595 18.803 17.815
ATOM 521 O1 MOH 87 3.639 18.734 17.836
ATOM 522 HO1 MOH 87 4.318 18.076 17.669
TER
ATOM 523 HC1 MOH 88 14.910 6.000 6.503
ATOM 524 C1 MOH 88 13.921 6.291 6.883
ATOM 525 HC2 MOH 88 13.191 5.765 6.254
ATOM 526 HC3 MOH 88 13.835 7.367 6.678
ATOM 527 O1 MOH 88 13.742 5.944 8.238
ATOM 528 HO1 MOH 88 12.807 6.150 8.309
TER
ATOM 529 HC1 MOH 89 8.120 1.946 11.936
ATOM 530 C1 MOH 89 7.152 2.270 12.341
ATOM 531 HC2 MOH 89 6.521 2.339 11.444
ATOM 532 HC3 MOH 89 7.329 3.306 12.660
ATOM 533 O1 MOH 89 6.669 1.569 13.465
ATOM 534 HO1 MOH 89 7.116 0.724 13.553
TER
ATOM 535 HC1 MOH 90 15.207 14.323 20.251
ATOM 536 C1 MOH 90 14.403 14.936 20.678
ATOM 537 HC2 MOH 90 14.824 15.325 21.615
ATOM 538 HC3 MOH 90 13.618 14.243 21.011
ATOM 539 O1 MOH 90 14.118 16.058 19.873
ATOM 540 HO1 MOH 90 14.311 15.751 18.984
TER
ATOM 541 HC1 MOH 91 2.363 4.545 5.804
ATOM 542 C1 MOH 91 2.910 3.620 5.576
ATOM 543 HC2 MOH 91 3.830 3.874 5.034
ATOM 544 HC3 MOH 91 2.302 3.087 4.833
ATOM 545 O1 MOH 91 2.974 2.864 6.765
ATOM 546 HO1 MOH 91 2.714 3.467 7.465
TER
ATOM 547 HC1 MOH 92 1.731 6.912 13.273
ATOM 548 C1 MOH 92 2.752 7.100 13.628
ATOM 549 HC2 MOH 92 2.883 6.925 14.704
ATOM 550 HC3 MOH 92 3.206 8.014 13.223
ATOM 551 O1 MOH 92 3.456 6.006 13.082
ATOM 552 HO1 MOH 92 3.003 5.199 13.335
TER
ATOM 553 HC1 MOH 93 12.279 8.323 5.884
ATOM 554 C1 MOH 93 11.654 8.158 4.996
ATOM 555 HC2 MOH 93 11.715 8.986 4.278
ATOM 556 HC3 MOH 93 10.667 8.028 5.458
ATOM 557 O1 MOH 93 12.114 7.007 4.322
ATOM 558 HO1 MOH 93 11.798 7.098 3.420
TER
ATOM 559 HC1 MOH 94 12.477 0.805 16.958
ATOM 560 C1 MOH 94 12.697 -0.268 17.038
ATOM 561 HC2 MOH 94 13.410 -0.689 16.316
ATOM 562 HC3 MOH 94 11.776 -0.860 16.949
ATOM 563 O1 MOH 94 13.215 -0.453 18.336
ATOM 564 HO1 MOH 94 12.623 0.008 18.935
TER
ATOM 565 HC1 MOH 95 15.100 16.302 4.472
ATOM 566 C1 MOH 95 15.355 17.324 4.783
ATOM 567 HC2 MOH 95 15.690 17.087 5.802
ATOM 568 HC3 MOH 95 14.549 18.063 4.685
ATOM 569 O1 MOH 95 16.340 17.774 3.880
ATOM 570 HO1 MOH 95 16.741 18.588 4.193
TER
ATOM 571 HC1 MOH 96 16.869 12.225 1.756
ATOM 572 C1 MOH 96 16.197 12.377 2.611
ATOM 573 HC2 MOH 96 15.468 13.162 2.371
ATOM 574 HC3 MOH 96 16.701 12.791 3.495
ATOM 575 O1 MOH 96 15.640 11.094 2.790
ATOM 576 HO1 MOH 96 15.010 10.993 2.073
TER
ATOM 577 HC1 MOH 97 17.101 18.522 1.056
ATOM 578 C1 MOH 97 16.834 17.756 0.317
ATOM 579 HC2 MOH 97 15.766 17.526 0.429
ATOM 580 HC3 MOH 97 17.404 16.855 0.580
ATOM 581 O1 MOH 97 17.284 18.025 -0.992
ATOM 582 HO1 MOH 97 16.807 18.757 -1.391
TER
ATOM 583 HC1 MOH 98 11.642 15.802 6.934
ATOM 584 C1 MOH 98 11.856 16.851 6.688
ATOM 585 HC2 MOH 98 12.748 17.171 7.242
ATOM 586 HC3 MOH 98 10.939 17.312 7.078
ATOM 587 O1 MOH 98 11.876 16.927 5.280
ATOM 588 HO1 MOH 98 11.485 16.131 4.911
TER
ATOM 589 HC1 MOH 99 0.379 4.919 9.458
ATOM 590 C1 MOH 99 1.250 5.472 9.834
ATOM 591 HC2 MOH 99 1.121 5.729 10.893
ATOM 592 HC3 MOH 99 1.276 6.426 9.290
ATOM 593 O1 MOH 99 2.394 4.701 9.542
ATOM 594 HO1 MOH 99 2.186 3.826 9.879
TER
ATOM 595 HC1 MOH 100 12.005 0.356 5.816
ATOM 596 C1 MOH 100 10.984 -0.034 5.923
ATOM 597 HC2 MOH 100 10.347 0.849 5.780
ATOM 598 HC3 MOH 100 10.767 -0.405 6.933
ATOM 599 O1 MOH 100 10.706 -0.989 4.924
ATOM 600 HO1 MOH 100 11.293 -1.732 5.083
TER
ATOM 601 HC1 MOH 101 14.836 7.741 10.361
ATOM 602 C1 MOH 101 15.722 7.234 9.956
ATOM 603 HC2 MOH 101 15.759 7.387 8.869
ATOM 604 HC3 MOH 101 15.646 6.145 10.070
ATOM 605 O1 MOH 101 16.954 7.726 10.433
ATOM 606 HO1 MOH 101 17.460 7.851 9.626
TER
ATOM 607 HC1 MOH 102 8.486 10.436 8.688
ATOM 608 C1 MOH 102 8.657 9.435 8.272
ATOM 609 HC2 MOH 102 8.064 9.297 7.358
ATOM 610 HC3 MOH 102 8.444 8.660 9.020
ATOM 611 O1 MOH 102 10.047 9.351 8.045
ATOM 612 HO1 MOH 102 10.454 10.212 8.170
TER
ATOM 613 HC1 MOH 103 19.537 1.043 19.764
ATOM 614 C1 MOH 103 20.211 1.838 20.108
ATOM 615 HC2 MOH 103 20.650 2.280 19.203
ATOM 616 HC3 MOH 103 21.066 1.447 20.676
ATOM 617 O1 MOH 103 19.694 2.765 21.036
ATOM 618 HO1 MOH 103 19.113 2.323 21.661
TER
ATOM 619 HC1 MOH 104 0.225 3.599 6.605
ATOM 620 C1 MOH 104 -0.596 3.145 6.034
ATOM 621 HC2 MOH 104 -1.240 2.812 6.858
ATOM 622 HC3 MOH 104 -0.251 2.321 5.395
ATOM 623 O1 MOH 104 -1.321 3.974 5.153
ATOM 624 HO1 MOH 104 -0.695 4.502 4.652
TER
ATOM 625 HC1 MOH 105 4.863 4.855 18.352
ATOM 626 C1 MOH 105 4.679 5.698 17.672
ATOM 627 HC2 MOH 105 3.781 6.165 18.097
ATOM 628 HC3 MOH 105 4.538 5.355 16.638
ATOM 629 O1 MOH 105 5.735 6.632 17.706
ATOM 630 HO1 MOH 105 6.363 6.494 16.994
TER
ATOM 631 HC1 MOH 106 18.989 18.859 4.513
ATOM 632 C1 MOH 106 19.575 19.504 3.846
ATOM 633 HC2 MOH 106 18.987 20.392 3.576
ATOM 634 HC3 MOH 106 19.675 18.912 2.927
ATOM 635 O1 MOH 106 20.811 19.926 4.378
ATOM 636 HO1 MOH 106 21.341 20.294 3.667
TER
ATOM 637 HC1 MOH 107 10.936 4.597 1.247
ATOM 638 C1 MOH 107 11.824 5.243 1.261
ATOM 639 HC2 MOH 107 12.440 5.137 0.359
ATOM 640 HC3 MOH 107 12.448 5.039 2.140
ATOM 641 O1 MOH 107 11.347 6.570 1.309
ATOM 642 HO1 MOH 107 10.924 6.699 0.457
TER
ATOM 643 HC1 MOH 108 17.288 0.682 6.808
ATOM 644 C1 MOH 108 17.540 -0.021 6.003
ATOM 645 HC2 MOH 108 17.982 -0.965 6.347
ATOM 646 HC3 MOH 108 18.334 0.535 5.488
ATOM 647 O1 MOH 108 16.388 -0.221 5.214
ATOM 648 HO1 MOH 108 16.068 0.594 4.821
TER
ATOM 649 HC1 MOH 109 3.626 13.901 0.489
ATOM 650 C1 MOH 109 3.325 14.501 -0.380
ATOM 651 HC2 MOH 109 2.667 15.337 -0.110
ATOM 652 HC3 MOH 109 3.025 13.834 -1.198
ATOM 653 O1 MOH 109 4.458 15.002 -1.055
ATOM 654 HO1 MOH 109 4.720 15.799 -0.588
TER
ATOM 655 HC1 MOH 110 16.618 20.373 11.829
ATOM 656 C1 MOH 110 16.150 21.195 11.271
ATOM 657 HC2 MOH 110 15.177 20.894 10.858
ATOM 658 HC3 MOH 110 16.752 21.487 10.400
ATOM 659 O1 MOH 110 16.137 22.298 12.149
ATOM 660 HO1 MOH 110 15.231 22.472 12.413
TER
ATOM 661 HC1 MOH 111 0.303 6.513 15.113
ATOM 662 C1 MOH 111 -0.705 6.947 15.151
ATOM 663 HC2 MOH 111 -1.329 6.636 14.304
ATOM 664 HC3 MOH 111 -0.606 8.010 14.896
ATOM 665 O1 MOH 111 -1.279 6.865 16.436
ATOM 666 HO1 MOH 111 -1.832 7.623 16.637
TER
ATOM 667 HC1 MOH 112 7.060 16.310 4.358
ATOM 668 C1 MOH 112 7.766 16.397 5.193
ATOM 669 HC2 MOH 112 8.595 17.070 4.938
ATOM 670 HC3 MOH 112 8.222 15.491 5.613
ATOM 671 O1 MOH 112 7.167 16.827 6.394
ATOM 672 HO1 MOH 112 7.058 17.765 6.219
TER
ATOM 673 HC1 MOH 113 12.262 11.983 1.637
ATOM 674 C1 MOH 113 12.610 11.142 1.022
ATOM 675 HC2 MOH 113 11.911 11.141 0.175
ATOM 676 HC3 MOH 113 12.600 10.187 1.565
ATOM 677 O1 MOH 113 13.934 11.272 0.555
ATOM 678 HO1 MOH 113 14.258 10.424 0.242
TER
ATOM 679 HC1 MOH 114 10.071 14.885 19.872
ATOM 680 C1 MOH 114 10.076 15.324 20.878
ATOM 681 HC2 MOH 114 9.133 15.872 21.004
ATOM 682 HC3 MOH 114 10.962 15.949 21.048
ATOM 683 O1 MOH 114 10.361 14.285 21.787
ATOM 684 HO1 MOH 114 9.659 13.711 21.472
TER
ATOM 685 HC1 MOH 115 10.879 0.659 1.881
ATOM 686 C1 MOH 115 11.703 0.894 1.195
ATOM 687 HC2 MOH 115 12.556 0.369 1.645
ATOM 688 HC3 MOH 115 11.836 1.975 1.334
ATOM 689 O1 MOH 115 11.707 0.348 -0.105
ATOM 690 HO1 MOH 115 11.895 -0.583 0.034
TER
ATOM 691 HC1 MOH 116 5.178 10.020 17.638
ATOM 692 C1 MOH 116 5.816 9.844 16.762
ATOM 693 HC2 MOH 116 6.754 9.541 17.246
ATOM 694 HC3 MOH 116 6.092 10.792 16.280
ATOM 695 O1 MOH 116 5.190 8.896 15.927
ATOM 696 HO1 MOH 116 5.417 8.027 16.266
TER
ATOM 697 HC1 MOH 117 20.358 0.760 14.529
ATOM 698 C1 MOH 117 20.747 0.730 13.503
ATOM 699 HC2 MOH 117 20.194 0.012 12.883
ATOM 700 HC3 MOH 117 21.794 0.454 13.688
ATOM 701 O1 MOH 117 20.751 2.054 13.020
ATOM 702 HO1 MOH 117 19.841 2.315 12.861
TER
ATOM 703 HC1 MOH 118 17.025 11.297 9.821
ATOM 704 C1 MOH 118 17.970 11.093 9.300
ATOM 705 HC2 MOH 118 17.824 10.645 8.309
ATOM 706 HC3 MOH 118 18.724 10.484 9.817
ATOM 707 O1 MOH 118 18.617 12.308 8.993
ATOM 708 HO1 MOH 118 18.623 12.299 8.033
TER
ATOM 709 HC1 MOH 119 9.488 5.709 8.124
ATOM 710 C1 MOH 119 9.913 6.153 9.034
ATOM 711 HC2 MOH 119 10.115 5.414 9.820
ATOM 712 HC3 MOH 119 9.110 6.789 9.429
ATOM 713 O1 MOH 119 11.082 6.892 8.756
ATOM 714 HO1 MOH 119 10.682 7.688 8.399
TER
ATOM 715 HC1 MOH 120 16.239 5.589 16.003
ATOM 716 C1 MOH 120 15.608 4.693 16.082
ATOM 717 HC2 MOH 120 14.587 4.983 15.798
ATOM 718 HC3 MOH 120 15.417 4.422 17.129
ATOM 719 O1 MOH 120 16.173 3.732 15.220
ATOM 720 HO1 MOH 120 17.093 3.624 15.473
TER
ATOM 721 HC1 MOH 121 10.252 10.827 4.208
ATOM 722 C1 MOH 121 9.401 11.518 4.257
ATOM 723 HC2 MOH 121 9.890 12.434 3.899
ATOM 724 HC3 MOH 121 8.943 11.712 5.236
ATOM 725 O1 MOH 121 8.335 11.288 3.364
ATOM 726 HO1 MOH 121 7.817 10.593 3.776
TER
ATOM 727 HC1 MOH 122 8.492 1.479 4.417
ATOM 728 C1 MOH 122 7.888 1.158 3.558
ATOM 729 HC2 MOH 122 8.456 1.254 2.624
ATOM 730 HC3 MOH 122 6.948 1.710 3.425
ATOM 731 O1 MOH 122 7.616 -0.211 3.758
ATOM 732 HO1 MOH 122 7.065 -0.292 4.539
TER
ATOM 733 HC1 MOH 123 0.607 9.111 16.797
ATOM 734 C1 MOH 123 1.350 9.910 16.926
ATOM 735 HC2 MOH 123 1.997 9.634 17.769
ATOM 736 HC3 MOH 123 0.775 10.830 17.096
ATOM 737 O1 MOH 123 2.081 10.105 15.735
ATOM 738 HO1 MOH 123 2.994 10.123 16.031
TER
ATOM 739 HC1 MOH 124 20.313 7.259 4.507
ATOM 740 C1 MOH 124 20.629 6.778 3.572
ATOM 741 HC2 MOH 124 21.540 7.221 3.149
ATOM 742 HC3 MOH 124 19.852 6.843 2.799
ATOM 743 O1 MOH 124 21.071 5.447 3.715
ATOM 744 HO1 MOH 124 21.821 5.361 3.120
TER
ATOM 745 HC1 MOH 125 12.867 17.099 1.797
ATOM 746 C1 MOH 125 12.971 18.180 1.637
ATOM 747 HC2 MOH 125 14.020 18.430 1.843
ATOM 748 HC3 MOH 125 12.314 18.714 2.338
ATOM 749 O1 MOH 125 12.653 18.351 0.274
ATOM 750 HO1 MOH 125 13.164 17.638 -0.115
TER
wrappers/python/tests/systems/water-box-216.prmtop 0 → 100644
View file @ d1d74008
%VERSION VERSION_STAMP = V0001.000 DATE = 12/04/09 23:23:47
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1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2 1 2
2 1 2 2 1 2 2 1 2 2
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2 1 2 2
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 -1 -1 3
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 4 7 10 13 16 19 22 25 28
31 34 37 40 43 46 49 52 55 58
61 64 67 70 73 76 79 82 85 88
91 94 97 100 103 106 109 112 115 118
121 124 127 130 133 136 139 142 145 148
151 154 157 160 163 166 169 172 175 178
181 184 187 190 193 196 199 202 205 208
211 214 217 220 223 226 229 232 235 238
241 244 247 250 253 256 259 262 265 268
271 274 277 280 283 286 289 292 295 298
301 304 307 310 313 316 319 322 325 328
331 334 337 340 343 346 349 352 355 358
361 364 367 370 373 376 379 382 385 388
391 394 397 400 403 406 409 412 415 418
421 424 427 430 433 436 439 442 445 448
451 454 457 460 463 466 469 472 475 478
481 484 487 490 493 496 499 502 505 508
511 514 517 520 523 526 529 532 535 538
541 544 547 550 553 556 559 562 565 568
571 574 577 580 583 586 589 592 595 598
601 604 607 610 613 616 619 622 625 628
631 634 637 640 643 646
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
5.53000000E+02 5.53000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
9.57200000E-01 1.51360000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
5.81935564E+05 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
5.94825035E+02 0.00000000E+00 0.00000000E+00
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
0 3 1 0 6 1 3 6 2 9
12 1 9 15 1 12 15 2 18 21
1 18 24 1 21 24 2 27 30 1
27 33 1 30 33 2 36 39 1 36
42 1 39 42 2 45 48 1 45 51
1 48 51 2 54 57 1 54 60 1
57 60 2 63 66 1 63 69 1 66
69 2 72 75 1 72 78 1 75 78
2 81 84 1 81 87 1 84 87 2
90 93 1 90 96 1 93 96 2 99
102 1 99 105 1 102 105 2 108 111
1 108 114 1 111 114 2 117 120 1
117 123 1 120 123 2 126 129 1 126
132 1 129 132 2 135 138 1 135 141
1 138 141 2 144 147 1 144 150 1
147 150 2 153 156 1 153 159 1 156
159 2 162 165 1 162 168 1 165 168
2 171 174 1 171 177 1 174 177 2
180 183 1 180 186 1 183 186 2 189
192 1 189 195 1 192 195 2 198 201
1 198 204 1 201 204 2 207 210 1
207 213 1 210 213 2 216 219 1 216
222 1 219 222 2 225 228 1 225 231
1 228 231 2 234 237 1 234 240 1
237 240 2 243 246 1 243 249 1 246
249 2 252 255 1 252 258 1 255 258
2 261 264 1 261 267 1 264 267 2
270 273 1 270 276 1 273 276 2 279
282 1 279 285 1 282 285 2 288 291
1 288 294 1 291 294 2 297 300 1
297 303 1 300 303 2 306 309 1 306
312 1 309 312 2 315 318 1 315 321
1 318 321 2 324 327 1 324 330 1
327 330 2 333 336 1 333 339 1 336
339 2 342 345 1 342 348 1 345 348
2 351 354 1 351 357 1 354 357 2
360 363 1 360 366 1 363 366 2 369
372 1 369 375 1 372 375 2 378 381
1 378 384 1 381 384 2 387 390 1
387 393 1 390 393 2 396 399 1 396
402 1 399 402 2 405 408 1 405 411
1 408 411 2 414 417 1 414 420 1
417 420 2 423 426 1 423 429 1 426
429 2 432 435 1 432 438 1 435 438
2 441 444 1 441 447 1 444 447 2
450 453 1 450 456 1 453 456 2 459
462 1 459 465 1 462 465 2 468 471
1 468 474 1 471 474 2 477 480 1
477 483 1 480 483 2 486 489 1 486
492 1 489 492 2 495 498 1 495 501
1 498 501 2 504 507 1 504 510 1
507 510 2 513 516 1 513 519 1 516
519 2 522 525 1 522 528 1 525 528
2 531 534 1 531 537 1 534 537 2
540 543 1 540 546 1 543 546 2 549
552 1 549 555 1 552 555 2 558 561
1 558 564 1 561 564 2 567 570 1
567 573 1 570 573 2 576 579 1 576
582 1 579 582 2 585 588 1 585 591
1 588 591 2 594 597 1 594 600 1
597 600 2 603 606 1 603 609 1 606
609 2 612 615 1 612 618 1 615 618
2 621 624 1 621 627 1 624 627 2
630 633 1 630 636 1 633 636 2 639
642 1 639 645 1 642 645 2 648 651
1 648 654 1 651 654 2 657 660 1
657 663 1 660 663 2 666 669 1 666
672 1 669 672 2 675 678 1 675 681
1 678 681 2 684 687 1 684 690 1
687 690 2 693 696 1 693 699 1 696
699 2 702 705 1 702 708 1 705 708
2 711 714 1 711 717 1 714 717 2
720 723 1 720 726 1 723 726 2 729
732 1 729 735 1 732 735 2 738 741
1 738 744 1 741 744 2 747 750 1
747 753 1 750 753 2 756 759 1 756
762 1 759 762 2 765 768 1 765 771
1 768 771 2 774 777 1 774 780 1
777 780 2 783 786 1 783 789 1 786
789 2 792 795 1 792 798 1 795 798
2 801 804 1 801 807 1 804 807 2
810 813 1 810 816 1 813 816 2 819
822 1 819 825 1 822 825 2 828 831
1 828 834 1 831 834 2 837 840 1
837 843 1 840 843 2 846 849 1 846
852 1 849 852 2 855 858 1 855 861
1 858 861 2 864 867 1 864 870 1
867 870 2 873 876 1 873 879 1 876
879 2 882 885 1 882 888 1 885 888
2 891 894 1 891 897 1 894 897 2
900 903 1 900 906 1 903 906 2 909
912 1 909 915 1 912 915 2 918 921
1 918 924 1 921 924 2 927 930 1
927 933 1 930 933 2 936 939 1 936
942 1 939 942 2 945 948 1 945 951
1 948 951 2 954 957 1 954 960 1
957 960 2 963 966 1 963 969 1 966
969 2 972 975 1 972 978 1 975 978
2 981 984 1 981 987 1 984 987 2
990 993 1 990 996 1 993 996 2 999
1002 1 999 1005 1 1002 1005 2 1008 1011
1 1008 1014 1 1011 1014 2 1017 1020 1
1017 1023 1 1020 1023 2 1026 1029 1 1026
1032 1 1029 1032 2 1035 1038 1 1035 1041
1 1038 1041 2 1044 1047 1 1044 1050 1
1047 1050 2 1053 1056 1 1053 1059 1 1056
1059 2 1062 1065 1 1062 1068 1 1065 1068
2 1071 1074 1 1071 1077 1 1074 1077 2
1080 1083 1 1080 1086 1 1083 1086 2 1089
1092 1 1089 1095 1 1092 1095 2 1098 1101
1 1098 1104 1 1101 1104 2 1107 1110 1
1107 1113 1 1110 1113 2 1116 1119 1 1116
1122 1 1119 1122 2 1125 1128 1 1125 1131
1 1128 1131 2 1134 1137 1 1134 1140 1
1137 1140 2 1143 1146 1 1143 1149 1 1146
1149 2 1152 1155 1 1152 1158 1 1155 1158
2 1161 1164 1 1161 1167 1 1164 1167 2
1170 1173 1 1170 1176 1 1173 1176 2 1179
1182 1 1179 1185 1 1182 1185 2 1188 1191
1 1188 1194 1 1191 1194 2 1197 1200 1
1197 1203 1 1200 1203 2 1206 1209 1 1206
1212 1 1209 1212 2 1215 1218 1 1215 1221
1 1218 1221 2 1224 1227 1 1224 1230 1
1227 1230 2 1233 1236 1 1233 1239 1 1236
1239 2 1242 1245 1 1242 1248 1 1245 1248
2 1251 1254 1 1251 1257 1 1254 1257 2
1260 1263 1 1260 1266 1 1263 1266 2 1269
1272 1 1269 1275 1 1272 1275 2 1278 1281
1 1278 1284 1 1281 1284 2 1287 1290 1
1287 1293 1 1290 1293 2 1296 1299 1 1296
1302 1 1299 1302 2 1305 1308 1 1305 1311
1 1308 1311 2 1314 1317 1 1314 1320 1
1317 1320 2 1323 1326 1 1323 1329 1 1326
1329 2 1332 1335 1 1332 1338 1 1335 1338
2 1341 1344 1 1341 1347 1 1344 1347 2
1350 1353 1 1350 1356 1 1353 1356 2 1359
1362 1 1359 1365 1 1362 1365 2 1368 1371
1 1368 1374 1 1371 1374 2 1377 1380 1
1377 1383 1 1380 1383 2 1386 1389 1 1386
1392 1 1389 1392 2 1395 1398 1 1395 1401
1 1398 1401 2 1404 1407 1 1404 1410 1
1407 1410 2 1413 1416 1 1413 1419 1 1416
1419 2 1422 1425 1 1422 1428 1 1425 1428
2 1431 1434 1 1431 1437 1 1434 1437 2
1440 1443 1 1440 1446 1 1443 1446 2 1449
1452 1 1449 1455 1 1452 1455 2 1458 1461
1 1458 1464 1 1461 1464 2 1467 1470 1
1467 1473 1 1470 1473 2 1476 1479 1 1476
1482 1 1479 1482 2 1485 1488 1 1485 1491
1 1488 1491 2 1494 1497 1 1494 1500 1
1497 1500 2 1503 1506 1 1503 1509 1 1506
1509 2 1512 1515 1 1512 1518 1 1515 1518
2 1521 1524 1 1521 1527 1 1524 1527 2
1530 1533 1 1530 1536 1 1533 1536 2 1539
1542 1 1539 1545 1 1542 1545 2 1548 1551
1 1548 1554 1 1551 1554 2 1557 1560 1
1557 1563 1 1560 1563 2 1566 1569 1 1566
1572 1 1569 1572 2 1575 1578 1 1575 1581
1 1578 1581 2 1584 1587 1 1584 1590 1
1587 1590 2 1593 1596 1 1593 1599 1 1596
1599 2 1602 1605 1 1602 1608 1 1605 1608
2 1611 1614 1 1611 1617 1 1614 1617 2
1620 1623 1 1620 1626 1 1623 1626 2 1629
1632 1 1629 1635 1 1632 1635 2 1638 1641
1 1638 1644 1 1641 1644 2 1647 1650 1
1647 1653 1 1650 1653 2 1656 1659 1 1656
1662 1 1659 1662 2 1665 1668 1 1665 1671
1 1668 1671 2 1674 1677 1 1674 1680 1
1677 1680 2 1683 1686 1 1683 1689 1 1686
1689 2 1692 1695 1 1692 1698 1 1695 1698
2 1701 1704 1 1701 1707 1 1704 1707 2
1710 1713 1 1710 1716 1 1713 1716 2 1719
1722 1 1719 1725 1 1722 1725 2 1728 1731
1 1728 1734 1 1731 1734 2 1737 1740 1
1737 1743 1 1740 1743 2 1746 1749 1 1746
1752 1 1749 1752 2 1755 1758 1 1755 1761
1 1758 1761 2 1764 1767 1 1764 1770 1
1767 1770 2 1773 1776 1 1773 1779 1 1776
1779 2 1782 1785 1 1782 1788 1 1785 1788
2 1791 1794 1 1791 1797 1 1794 1797 2
1800 1803 1 1800 1806 1 1803 1806 2 1809
1812 1 1809 1815 1 1812 1815 2 1818 1821
1 1818 1824 1 1821 1824 2 1827 1830 1
1827 1833 1 1830 1833 2 1836 1839 1 1836
1842 1 1839 1842 2 1845 1848 1 1845 1851
1 1848 1851 2 1854 1857 1 1854 1860 1
1857 1860 2 1863 1866 1 1863 1869 1 1866
1869 2 1872 1875 1 1872 1878 1 1875 1878
2 1881 1884 1 1881 1887 1 1884 1887 2
1890 1893 1 1890 1896 1 1893 1896 2 1899
1902 1 1899 1905 1 1902 1905 2 1908 1911
1 1908 1914 1 1911 1914 2 1917 1920 1
1917 1923 1 1920 1923 2 1926 1929 1 1926
1932 1 1929 1932 2 1935 1938 1 1935 1941
1 1938 1941 2
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 3 0 5 6 6 0 8 9
9 0 11 12 12 0 14 15 15 0
17 18 18 0 20 21 21 0 23 24
24 0 26 27 27 0 29 30 30 0
32 33 33 0 35 36 36 0 38 39
39 0 41 42 42 0 44 45 45 0
47 48 48 0 50 51 51 0 53 54
54 0 56 57 57 0 59 60 60 0
62 63 63 0 65 66 66 0 68 69
69 0 71 72 72 0 74 75 75 0
77 78 78 0 80 81 81 0 83 84
84 0 86 87 87 0 89 90 90 0
92 93 93 0 95 96 96 0 98 99
99 0 101 102 102 0 104 105 105 0
107 108 108 0 110 111 111 0 113 114
114 0 116 117 117 0 119 120 120 0
122 123 123 0 125 126 126 0 128 129
129 0 131 132 132 0 134 135 135 0
137 138 138 0 140 141 141 0 143 144
144 0 146 147 147 0 149 150 150 0
152 153 153 0 155 156 156 0 158 159
159 0 161 162 162 0 164 165 165 0
167 168 168 0 170 171 171 0 173 174
174 0 176 177 177 0 179 180 180 0
182 183 183 0 185 186 186 0 188 189
189 0 191 192 192 0 194 195 195 0
197 198 198 0 200 201 201 0 203 204
204 0 206 207 207 0 209 210 210 0
212 213 213 0 215 216 216 0 218 219
219 0 221 222 222 0 224 225 225 0
227 228 228 0 230 231 231 0 233 234
234 0 236 237 237 0 239 240 240 0
242 243 243 0 245 246 246 0 248 249
249 0 251 252 252 0 254 255 255 0
257 258 258 0 260 261 261 0 263 264
264 0 266 267 267 0 269 270 270 0
272 273 273 0 275 276 276 0 278 279
279 0 281 282 282 0 284 285 285 0
287 288 288 0 290 291 291 0 293 294
294 0 296 297 297 0 299 300 300 0
302 303 303 0 305 306 306 0 308 309
309 0 311 312 312 0 314 315 315 0
317 318 318 0 320 321 321 0 323 324
324 0 326 327 327 0 329 330 330 0
332 333 333 0 335 336 336 0 338 339
339 0 341 342 342 0 344 345 345 0
347 348 348 0 350 351 351 0 353 354
354 0 356 357 357 0 359 360 360 0
362 363 363 0 365 366 366 0 368 369
369 0 371 372 372 0 374 375 375 0
377 378 378 0 380 381 381 0 383 384
384 0 386 387 387 0 389 390 390 0
392 393 393 0 395 396 396 0 398 399
399 0 401 402 402 0 404 405 405 0
407 408 408 0 410 411 411 0 413 414
414 0 416 417 417 0 419 420 420 0
422 423 423 0 425 426 426 0 428 429
429 0 431 432 432 0 434 435 435 0
437 438 438 0 440 441 441 0 443 444
444 0 446 447 447 0 449 450 450 0
452 453 453 0 455 456 456 0 458 459
459 0 461 462 462 0 464 465 465 0
467 468 468 0 470 471 471 0 473 474
474 0 476 477 477 0 479 480 480 0
482 483 483 0 485 486 486 0 488 489
489 0 491 492 492 0 494 495 495 0
497 498 498 0 500 501 501 0 503 504
504 0 506 507 507 0 509 510 510 0
512 513 513 0 515 516 516 0 518 519
519 0 521 522 522 0 524 525 525 0
527 528 528 0 530 531 531 0 533 534
534 0 536 537 537 0 539 540 540 0
542 543 543 0 545 546 546 0 548 549
549 0 551 552 552 0 554 555 555 0
557 558 558 0 560 561 561 0 563 564
564 0 566 567 567 0 569 570 570 0
572 573 573 0 575 576 576 0 578 579
579 0 581 582 582 0 584 585 585 0
587 588 588 0 590 591 591 0 593 594
594 0 596 597 597 0 599 600 600 0
602 603 603 0 605 606 606 0 608 609
609 0 611 612 612 0 614 615 615 0
617 618 618 0 620 621 621 0 623 624
624 0 626 627 627 0 629 630 630 0
632 633 633 0 635 636 636 0 638 639
639 0 641 642 642 0 644 645 645 0
647 648 648 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
0.00000000E+00
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
0.00000000E+00
%FLAG HBCUT
%FORMAT(5E16.8)
0.00000000E+00
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
%FLAG IROTAT
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
%FLAG SOLVENT_POINTERS
%FORMAT(3I8)
0 216 1
%FLAG ATOMS_PER_MOLECULE
%FORMAT(10I8)
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3
%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
5.15661795E+03 1.87743490E+01 1.87743490E+01 1.87743490E+01
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01
%FLAG SCREEN
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wrappers/python/tests/validateConstraints.py 0 → 100644
View file @ d1d74008
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
def validateConstraints(self, topology, system, constraints_value, rigidWater_value):
""" Given a Topology, System, a value for 'constraints' and a value for
'rigidWater', verify that the System contains the correct bonds and constraints.
"""
# Build the set of expected constraints.
expected_constraint_set=set()
if rigidWater_value:
for residue in topology.residues():
if residue.name=="HOH":
indices = [atom.index for atom in residue.atoms()]
expected_constraint_set.add(tuple(sorted([indices[2],
indices[0]])))
expected_constraint_set.add(tuple(sorted([indices[2],
indices[1]])))
expected_constraint_set.add(tuple(sorted([indices[1],
indices[0]])))
if constraints_value==HBonds:
for bond in topology.bonds():
if bond[0].element.symbol=='H' or bond[1].element.symbol=='H':
expected_constraint_set.add(tuple(sorted([bond[0].index,
bond[1].index])))
if constraints_value in set([AllBonds, HAngles]):
bonds=[b for b in topology.bonds()]
for b in bonds:
expected_constraint_set.add(tuple(sorted([b[0].index,
b[1].index])))
if constraints_value==HAngles:
expected_constraint_set=expected_constraint_set.union(constraintsHAngles(bonds))
# Check that the size of the expected constraint set is the same as the
# number of actual constraints in the system.
self.assertEqual(len(expected_constraint_set), system.getNumConstraints())
# Check each constraint in the system to see that it appears in the
# expected constraint set
constraints = [system.getConstraintParameters(i) for i
in range(system.getNumConstraints())]
for c in constraints:
self.assertTrue((c[0],c[1]) in expected_constraint_set or
(c[1],c[0]) in expected_constraint_set)
# Build the list of bonds in the topology.
tbonds = [tuple(sorted([bond[0].index, bond[1].index])) for bond in topology.bonds()]
# Build set of harmonic bond forces in the system.
harmonic_bond_set = set()
forces = system.getForces()
for f in forces:
if isinstance(f, HarmonicBondForce):
for i in range(f.getNumBonds()):
bond = f.getBondParameters(i)
harmonic_bond_set.add(tuple(sorted([bond[0],bond[1]])))
# Build set of constraints in the system.
constraints = [system.getConstraintParameters(i) for i
in range(system.getNumConstraints())]
constraint_set = set()
for c in constraints:
constraint_set.add(tuple(sorted([c[0], c[1]])))
# Check that each bond in the topology is either in the harmonic bond set or in
# the constraint set, but not both.
for bond in tbonds:
self.assertNotEqual(bond in harmonic_bond_set, bond in constraint_set)
def constraintsHAngles(bonds):
"""Given a set of bonds from a Topology, return the set of angle constraints that
you expect to appear in the system. An angle is constrained if the bond sequence
is H-O-X or H-X-H where X is any element.
"""
expected_constraint_set = set()
for bond in bonds:
if bond[0].element.symbol=='H' and bond[1].element.symbol=='O':
indexH = bond[0].index
indexO = bond[1].index
for bond2 in bonds:
if bond2[0].index==indexO and bond2[1].index!=indexH:
expected_constraint_set.add(tuple(sorted([indexH, bond2[1].index])))
elif bond2[1].index==indexO and bond2[0].index!=indexH:
expected_constraint_set.add(tuple(sorted([indexH, bond2[0].index])))
elif bond[1].element.symbol=='H' and bond[0].element.symbol=='O':
indexH = bond[1].index
indexO = bond[0].index
for bond2 in bonds:
if bond2[0].index==indexO and bond2[1].index!=indexH:
expected_constraint_set.add(tuple(sorted([indexH, bond2[1].index])))
elif bond2[1].index==indexO and bond2[0].index!=indexH:
expected_constraint_set.add(tuple(sorted([indexH, bond2[0].index])))
elif bond[0].element.symbol=='H' and bond[1].element.symbol!='O':
indexH = bond[0].index
indexX = bond[1].index
for bond2 in bonds:
if bond2[0].index==indexX and (bond2[1].index!=indexH
and bond2[1].element.symbol=='H'):
expected_constraint_set.add(tuple(sorted([indexH, bond2[1].index])))
elif bond2[1].index==indexX and (bond2[0].index!=indexH
and bond2[0].element.symbol=='H'):
expected_constraint_set.add(tuple(sorted([indexH, bond2[0].index])))
elif bond[1].element.symbol=='H' and bond[0].element.symbol!='O':
indexH = bond[1].index
indexX = bond[0].index
for bond2 in bonds:
if bond2[0].index==indexX and (bond2[1].index!=indexH
and bond2[1].element.symbol=='H'):
expected_constraint_set.add(tuple(sorted([indexH, bond2[1].index])))
elif bond2[1].index==indexX and (bond2[0].index!=indexH
and bond2[0].element.symbol=='H'):
expected_constraint_set.add(tuple(sorted([indexH, bond2[0].index])))
return expected_constraint_set
wrappers/python/tests/validateModeller.py 0 → 100644
View file @ d1d74008
def validate_preserved(self, topology_before, topology_after, chain_dict, residue_dict, atom_dict):
""" Validate that the residues and atoms are correctly preserved in the given topologies. """
# validate that residues are preserved
residues_before = [residue for residue in topology_before.residues()]
residues_after = [residue for residue in topology_after.residues()]
for residue_index in residue_dict:
# validate that before and after residues have the same name
self.assertTrue(residues_before[residue_index].name ==
residues_after[residue_dict[residue_index]].name)
# validate that before and after residues come from the same chain
self.assertTrue(chain_dict[residues_before[residue_index].chain.index] ==
residues_after[residue_dict[residue_index]].chain.index)
# validate that atoms are preserved
atoms_before = [atom for atom in topology_before.atoms()]
atoms_after = [atom for atom in topology_after.atoms()]
for atom_index in atom_dict:
# validate that before and after atoms have the same name
self.assertTrue(atoms_before[atom_index].name ==
atoms_after[atom_dict[atom_index]].name)
# validate that before and after atoms are the same element
self.assertTrue(atoms_before[atom_index].element ==
atoms_after[atom_dict[atom_index]].element)
# validate that before and after atoms come from the same residue
self.assertTrue(residue_dict[atoms_before[atom_index].residue.index] ==
atoms_after[atom_dict[atom_index]].residue.index)
# end of validate_preserved()
def validate_deltas(self, topology_before, topology_after, chain_delta, residue_delta, atoms_delta):
""" Validate that the number of chains, residues, and atoms have changes the expected amounts. """
# validate that the correct number of chains are deleted
chains_before = [chain for chain in topology_before.chains()]
chains_after = [chain for chain in topology_after.chains()]
self.assertTrue(len(chains_after) == len(chains_before) + chain_delta)
# validate that the correct number of residues are deleted
residues_before = [residue for residue in topology_before.residues()]
residues_after = [residue for residue in topology_after.residues()]
self.assertTrue(len(residues_after) == len(residues_before) + residue_delta)
# validate that the correct number of atoms are deleted
atoms_before = [atom for atom in topology_before.atoms()]
atoms_after = [atom for atom in topology_after.atoms()]
self.assertTrue(len(atoms_after) == len(atoms_before) + atoms_delta)
# end of validate_deltas()
def validate_equivalence(self, topology_before, topology_after):
""" Validate that two topologies are equivalent. """
# First, check that they have the same number of each type of atom.
# construct dictionaries with the counts of each atom by symbol
atom_count_before = {}
for atom in topology_before.atoms():
if atom.element.symbol not in atom_count_before:
atom_count_before[atom.element.symbol] = 1
else:
atom_count_before[atom.element.symbol] += 1
atom_count_after = {}
for atom in topology_after.atoms():
if atom.element.symbol not in atom_count_after:
atom_count_after[atom.element.symbol] = 1
else:
atom_count_after[atom.element.symbol] += 1
# make sure the dictionaries are equivalent
self.assertTrue(atom_count_before==atom_count_after)
# Next, we want to confirm that every hydrogen is in exactly one bond
# and that heavy atoms are bonded to the same number of hydrogens.
# To achieve this, we build two dictionaries for each topology; one for
# hydrogens and one for heavy atoms. The keys will be the atom indices.
def build_bond_dicts(topology):
hydrogen_bonds = {}
heavy_atom_bonds = {}
for bond in topology.bonds():
if bond[0].element.symbol=='H':
if bond[0].index not in hydrogen_bonds:
hydrogen_bonds[bond[0].index] = 1
else:
hydrogen_bonds[bond[0].index] += 1
if bond[1].index not in heavy_atom_bonds:
heavy_atom_bonds[bond[1].index] = 1
else:
heavy_atom_bonds[bond[1].index] += 1
elif bond[1].element.symbol=='H':
if bond[1].index not in hydrogen_bonds:
hydrogen_bonds[bond[1].index] = 1
else:
hydrogen_bonds[bond[1].index] += 1
if bond[0].index not in heavy_atom_bonds:
heavy_atom_bonds[bond[0].index] = 1
else:
heavy_atom_bonds[bond[0].index] += 1
return (hydrogen_bonds, heavy_atom_bonds)
(hydrogen_bonds_before, heavy_atom_bonds_before) = build_bond_dicts(topology_before)
(hydrogen_bonds_after, heavy_atom_bonds_after) = build_bond_dicts(topology_after)
atom_list_before = []
for atom in topology_before.atoms():
if atom.element.symbol != 'H':
atom_list_before.append((atom.index, atom.name))
atom_list_after = []
for atom in topology_after.atoms():
if atom.element.symbol != 'H':
atom_list_after.append((atom.index, atom.name))
correspondence_dict = {}
for i in range(len(atom_list_before)):
correspondence_dict[atom_list_before[i][0]] = atom_list_after[i][0]
if atom_list_before[i][1] != atom_list_after[i][1]:
# shouldn't get here!
self.assertTrue(0==1)
# also check that there is exactly one bond per hydrogen after adding hydrogens
for key in hydrogen_bonds_after:
self.assertTrue(hydrogen_bonds_after[key]==1)
# check that each heavy atom has the same number of hydrogen bonds
for key in heavy_atom_bonds_before:
self.assertTrue(heavy_atom_bonds_before[key]==heavy_atom_bonds_after[correspondence_dict[key]])
# end of validate_equivalence
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