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Unverified Commit 583471a6 authored by Alex Izvorski's avatar Alex Izvorski Committed by GitHub
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OPC and OPC3 water (#3654) 

* Add benchmarks from Amber20 benchmark suite to standard benchmark script

* Add ensemble option; don't change hydrogen mass in amber input files

* Download and extract .tar.gz using pure python code, no wget/tar dependencies

* Rename amber tests

* add opc and opc3 models

* update to match https://bioinformatics.cs.vt.edu/~izadi/OPC_Gromacs/opc.top



* opc box, converted from ambertools-22.0-py38h6177452_1/dat/leap/lib/opcbox.off

* change values to make serialized system match one created from prmtop as close as possible

* unit test for opc water

* opc - final values, match frcmod.opc; derivation in comments

* opc3 water - final values, shows derivation

* opc3box made from ambertools 22 dat/leap/lib/opc3box.off

* add opc3 water test

* add opc and opc3 to docs

* move tests to TestForceField.py

* move opc tests out of amoeba tests, oops

* move opcbox and opc3box pdb files
Co-authored-by: default avatarAlex Izvorski <alex@genesistherapeutics.ai>
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docs-source/usersguide/application/02_running_sims.rst
View file @ 583471a6
......@@ -756,6 +756,8 @@ File Water Model
:code:`tip5p.xml` TIP5P water model\ :cite:`Mahoney2000`
:code:`spce.xml` SPC/E water model\ :cite:`Berendsen1987`
:code:`swm4ndp.xml` SWM4-NDP water model\ :cite:`Lamoureux2006`
:code:`opc.xml` OPC water model\ :cite:`Izadi2014`
:code:`opc3.xml` OPC3 water model\ :cite:`Izadi2016`
=================== ============================================
Small molecule parameters
......
docs-source/usersguide/references.bib
View file @ 583471a6
......@@ -671,3 +671,27 @@
doi = {10.1021/acs.jpca.9b02771},
type = {Journal Article}
}
@article{Izadi2014,
title={Building water models: a different approach},
author={Izadi, Saeed and Anandakrishnan, Ramu and Onufriev, Alexey V},
journal={The journal of Physical Chemistry Letters},
volume={5},
number={21},
pages={3863-3871},
year={2014},
doi = {10.1021/jz501780a},
type = {Journal Article}
}
@article{Izadi2016,
title={Accuracy limit of rigid 3-point water models},
author={Izadi, Saeed and Onufriev, Alexey V},
journal={The Journal of Chemical Physics},
volume={145},
number={7},
pages={074501},
year={2016},
doi = {10.1063/1.4960175},
type = {Journal Article}
}
wrappers/python/openmm/app/data/opc.xml 0 → 100644
View file @ 583471a6
<ForceField>
<Info>
<DateGenerated>2022-06-21</DateGenerated>
<Reference>Izadi S, Anandakrishnan R, Onufriev AV. Building Water Models: A Different Approach. The Journal of Physical Chemistry Letters. 2014 Nov 6;5(21):3863-71. DOI:10.1021/jz501780a</Reference>
</Info>
<AtomTypes>
<Type name="opc-O" class="OW" element="O" mass="16.00000"/>
<Type name="opc-H" class="HW" element="H" mass="1.00800"/>
<Type name="opc-M" class="MW" mass="0"/>
</AtomTypes>
<Residues>
<Residue name="HOH">
<Atom name="O" type="opc-O"/>
<Atom name="H1" type="opc-H"/>
<Atom name="H2" type="opc-H"/>
<Atom name="M" type="opc-M"/>
<!-- weight2 = 0.15939833/(2*(cos(angle/2) * 0.87243313)) -->
<VirtualSite type="average3" index="3" atom1="0" atom2="1" atom3="2" weight1="0.7045587810585758" weight2="0.1477206094707121" weight3="0.1477206094707121"/>
<Bond from="0" to="1"/>
<Bond from="0" to="2"/>
</Residue>
</Residues>
<HarmonicBondForce>
<Bond class1="OW" class2="HW" length="0.087243313" k="502416.0"/>
</HarmonicBondForce>
<HarmonicAngleForce>
<!-- angle = arccos(1 - (1.37120510**2 / (2*0.87243313**2))) -->
<Angle class1="HW" class2="OW" class3="HW" angle="1.8081424254418306" k="628.02"/>
</HarmonicAngleForce>
<NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
<!-- sigma = (1.777167268 * 2 / (2**(1/6)))*unit.angstrom/unit.nanometer -->
<!-- epsilon = (0.2128008130*unit.kilocalorie)/(unit.kilojoule) -->
<Atom type="opc-O" charge="0" sigma="0.3166552081964338" epsilon="0.8903586015920001"/>
<Atom type="opc-H" charge="0.679142" sigma="0.08908987181403394" epsilon="0"/>
<Atom type="opc-M" charge="-1.358284" sigma="0.08908987181403394" epsilon="0"/>
</NonbondedForce>
</ForceField>
wrappers/python/openmm/app/data/opc3.xml 0 → 100644
View file @ 583471a6
<ForceField>
<Info>
<DateGenerated>2022-06-21</DateGenerated>
<Reference>Izadi S, Onufriev AV. Accuracy limit of rigid 3-point water models. The Journal of Chemical Physics 145, 074501 (2016); DOI:10.1063/1.4960175</Reference>
</Info>
<AtomTypes>
<Type name="opc3-O" class="OW" element="O" mass="16.00000"/>
<Type name="opc3-H" class="HW" element="H" mass="1.00800"/>
</AtomTypes>
<Residues>
<Residue name="HOH">
<Atom name="O" type="opc3-O"/>
<Atom name="H1" type="opc3-H"/>
<Atom name="H2" type="opc3-H"/>
<Bond atomName1="O" atomName2="H1"/>
<Bond atomName1="O" atomName2="H2"/>
</Residue>
</Residues>
<HarmonicBondForce>
<Bond class1="OW" class2="HW" length="0.978882" k="502416.0"/>
</HarmonicBondForce>
<HarmonicAngleForce>
<!-- angle = arccos(1 - (1.598507**2 / (2*0.978882**2))) -->
<Angle class1="HW" class2="OW" class3="HW" angle="1.9106321528999624" k="628.02"/>
</HarmonicAngleForce>
<NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
<!-- sigma = (1.7814990 * 2 / (2**(1/6)))*unit.angstrom/unit.nanometer -->
<!-- epsilon = (0.163406*unit.kilocalorie)/(unit.kilojoule) -->
<Atom type="opc3-O" charge="-0.895170" sigma="0.31742703509365927" epsilon="0.683690704"/>
<Atom type="opc3-H" charge="0.447585" sigma="1" epsilon="0"/>
</NonbondedForce>
</ForceField>
wrappers/python/tests/TestForceField.py
View file @ 583471a6
......@@ -1264,6 +1264,67 @@ self.scriptExecuted = True
energy2 = context.getState(getEnergy=True).getPotentialEnergy().value_in_unit(kilojoules_per_mole)
self.assertAlmostEqual(energy1, energy2)
def test_OpcEnergy(self):
pdb = PDBFile('systems/opcbox.pdb')
topology, positions = pdb.topology, pdb.positions
self.assertEqual(len(positions), 864)
forcefield = ForceField('opc.xml')
system = forcefield.createSystem(
topology,
nonbondedMethod=PME,
nonbondedCutoff=0.7*nanometer,
constraints=HBonds,
rigidWater=True,
)
integrator = LangevinIntegrator(300*kelvin, 2.0/picoseconds, 2.0*femtoseconds)
simulation = Simulation(topology, system, integrator)
context = simulation.context
context.setPositions(positions)
# Compare to values computed with Amber (sander).
energy_amber = -2647.6233 # kcal/mol
energy_tolerance = 1.0
state = context.getState(getEnergy=True)
energy1 = state.getPotentialEnergy().value_in_unit(kilocalorie_per_mole)
# -2647.2222697324237
self.assertTrue(abs(energy1 - energy_amber) < energy_tolerance)
context.applyConstraints(1e-12)
state = context.getState(getEnergy=True)
energy2 = state.getPotentialEnergy().value_in_unit(kilocalorie_per_mole)
# -2647.441600693312
self.assertTrue(abs(energy1 - energy_amber) < energy_tolerance)
self.assertTrue(abs(energy1 - energy2) < energy_tolerance)
def test_Opc3Energy(self):
pdb = PDBFile('systems/opc3box.pdb')
topology, positions = pdb.topology, pdb.positions
self.assertEqual(len(positions), 648)
forcefield = ForceField('opc3.xml')
system = forcefield.createSystem(
topology,
nonbondedMethod=PME,
nonbondedCutoff=0.7*nanometer,
constraints=HBonds,
rigidWater=True,
)
integrator = LangevinIntegrator(300*kelvin, 2.0/picoseconds, 2.0*femtoseconds)
simulation = Simulation(topology, system, integrator)
context = simulation.context
context.setPositions(positions)
# Compare to values computed with Amber (sander).
energy_amber = -2532.1414 # kcal/mol
energy_tolerance = 1.0
state = context.getState(getEnergy=True)
energy1 = state.getPotentialEnergy().value_in_unit(kilocalorie_per_mole)
# -2532.4862082354407
self.assertTrue(abs(energy1 - energy_amber) < energy_tolerance)
class AmoebaTestForceField(unittest.TestCase):
"""Test the ForceField.createSystem() method with the AMOEBA forcefield."""
......
wrappers/python/tests/systems/opc3box.pdb 0 → 100644
View file @ 583471a6
CRYST1 18.682 18.750 18.542 90.00 90.00 90.00 P 1 1
ATOM 1 O WAT 1 10.018 14.944 2.168 1.00 0.00
ATOM 2 H1 WAT 1 10.724 14.345 1.850 1.00 0.00
ATOM 3 H2 WAT 1 9.279 14.946 1.526 1.00 0.00
TER
ATOM 4 O WAT 2 7.716 6.736 12.225 1.00 0.00
ATOM 5 H1 WAT 2 8.190 7.414 11.701 1.00 0.00
ATOM 6 H2 WAT 2 7.264 7.164 12.980 1.00 0.00
TER
ATOM 7 O WAT 3 0.794 16.490 8.950 1.00 0.00
ATOM 8 H1 WAT 3 1.180 17.119 8.307 1.00 0.00
ATOM 9 H2 WAT 3 1.464 16.265 9.628 1.00 0.00
TER
ATOM 10 O WAT 4 6.622 7.354 7.375 1.00 0.00
ATOM 11 H1 WAT 4 7.504 6.933 7.320 1.00 0.00
ATOM 12 H2 WAT 4 6.707 8.314 7.206 1.00 0.00
TER
ATOM 13 O WAT 5 13.011 11.100 8.097 1.00 0.00
ATOM 14 H1 WAT 5 13.272 11.959 7.709 1.00 0.00
ATOM 15 H2 WAT 5 13.098 11.141 9.071 1.00 0.00
TER
ATOM 16 O WAT 6 15.251 3.319 2.663 1.00 0.00
ATOM 17 H1 WAT 6 14.436 2.783 2.745 1.00 0.00
ATOM 18 H2 WAT 6 15.904 2.837 2.116 1.00 0.00
TER
ATOM 19 O WAT 7 4.633 4.919 3.272 1.00 0.00
ATOM 20 H1 WAT 7 4.056 5.645 2.959 1.00 0.00
ATOM 21 H2 WAT 7 4.227 4.058 3.043 1.00 0.00
TER
ATOM 22 O WAT 8 13.223 17.268 6.579 1.00 0.00
ATOM 23 H1 WAT 8 12.311 16.911 6.556 1.00 0.00
ATOM 24 H2 WAT 8 13.827 16.594 6.952 1.00 0.00
TER
ATOM 25 O WAT 9 0.353 16.894 14.038 1.00 0.00
ATOM 26 H1 WAT 9 0.684 17.607 14.622 1.00 0.00
ATOM 27 H2 WAT 9 -0.583 17.067 13.810 1.00 0.00
TER
ATOM 28 O WAT 10 15.024 17.167 15.379 1.00 0.00
ATOM 29 H1 WAT 10 15.573 17.934 15.641 1.00 0.00
ATOM 30 H2 WAT 10 15.590 16.372 15.306 1.00 0.00
TER
ATOM 31 O WAT 11 3.406 5.475 17.433 1.00 0.00
ATOM 32 H1 WAT 11 3.586 5.168 16.520 1.00 0.00
ATOM 33 H2 WAT 11 2.590 5.049 17.765 1.00 0.00
TER
ATOM 34 O WAT 12 9.286 6.117 7.270 1.00 0.00
ATOM 35 H1 WAT 12 9.761 5.416 6.779 1.00 0.00
ATOM 36 H2 WAT 12 9.932 6.762 7.625 1.00 0.00
TER
ATOM 37 O WAT 13 8.842 17.900 6.168 1.00 0.00
ATOM 38 H1 WAT 13 9.347 17.762 6.995 1.00 0.00
ATOM 39 H2 WAT 13 8.495 17.041 5.851 1.00 0.00
TER
ATOM 40 O WAT 14 12.325 13.633 1.234 1.00 0.00
ATOM 41 H1 WAT 14 13.163 13.977 0.862 1.00 0.00
ATOM 42 H2 WAT 14 12.465 13.378 2.169 1.00 0.00
TER
ATOM 43 O WAT 15 0.783 12.665 0.556 1.00 0.00
ATOM 44 H1 WAT 15 0.787 11.874 1.133 1.00 0.00
ATOM 45 H2 WAT 15 0.514 13.448 1.079 1.00 0.00
TER
ATOM 46 O WAT 16 10.374 2.636 0.217 1.00 0.00
ATOM 47 H1 WAT 16 10.816 2.677 1.090 1.00 0.00
ATOM 48 H2 WAT 16 9.763 1.872 0.197 1.00 0.00
TER
ATOM 49 O WAT 17 18.046 3.258 5.711 1.00 0.00
ATOM 50 H1 WAT 17 18.251 4.215 5.728 1.00 0.00
ATOM 51 H2 WAT 17 18.381 2.866 4.879 1.00 0.00
TER
ATOM 52 O WAT 18 7.673 15.455 5.325 1.00 0.00
ATOM 53 H1 WAT 18 7.228 15.510 4.455 1.00 0.00
ATOM 54 H2 WAT 18 7.231 14.776 5.875 1.00 0.00
TER
ATOM 55 O WAT 19 9.344 13.669 8.378 1.00 0.00
ATOM 56 H1 WAT 19 9.781 13.198 9.116 1.00 0.00
ATOM 57 H2 WAT 19 8.452 13.960 8.658 1.00 0.00
TER
ATOM 58 O WAT 20 3.986 0.058 12.766 1.00 0.00
ATOM 59 H1 WAT 20 3.138 0.523 12.918 1.00 0.00
ATOM 60 H2 WAT 20 4.425 0.431 11.974 1.00 0.00
TER
ATOM 61 O WAT 21 6.340 3.699 1.143 1.00 0.00
ATOM 62 H1 WAT 21 5.441 3.984 1.406 1.00 0.00
ATOM 63 H2 WAT 21 6.732 3.154 1.856 1.00 0.00
TER
ATOM 64 O WAT 22 6.714 1.978 17.238 1.00 0.00
ATOM 65 H1 WAT 22 6.636 1.081 17.622 1.00 0.00
ATOM 66 H2 WAT 22 6.865 2.628 17.954 1.00 0.00
TER
ATOM 67 O WAT 23 0.545 3.322 11.436 1.00 0.00
ATOM 68 H1 WAT 23 -0.433 3.280 11.468 1.00 0.00
ATOM 69 H2 WAT 23 0.886 2.585 10.890 1.00 0.00
TER
ATOM 70 O WAT 24 7.382 3.015 11.102 1.00 0.00
ATOM 71 H1 WAT 24 7.755 3.575 10.391 1.00 0.00
ATOM 72 H2 WAT 24 7.220 3.562 11.897 1.00 0.00
TER
ATOM 73 O WAT 25 8.379 15.142 12.917 1.00 0.00
ATOM 74 H1 WAT 25 8.478 15.781 13.652 1.00 0.00
ATOM 75 H2 WAT 25 8.900 15.447 12.147 1.00 0.00
TER
ATOM 76 O WAT 26 0.573 13.453 10.259 1.00 0.00
ATOM 77 H1 WAT 26 0.466 14.335 9.846 1.00 0.00
ATOM 78 H2 WAT 26 -0.304 13.111 10.529 1.00 0.00
TER
ATOM 79 O WAT 27 4.805 8.193 15.954 1.00 0.00
ATOM 80 H1 WAT 27 3.906 7.861 15.755 1.00 0.00
ATOM 81 H2 WAT 27 5.127 7.787 16.784 1.00 0.00
TER
ATOM 82 O WAT 28 15.114 12.476 5.037 1.00 0.00
ATOM 83 H1 WAT 28 15.165 11.862 5.797 1.00 0.00
ATOM 84 H2 WAT 28 15.158 13.400 5.359 1.00 0.00
TER
ATOM 85 O WAT 29 6.070 9.745 4.310 1.00 0.00
ATOM 86 H1 WAT 29 6.556 10.546 4.594 1.00 0.00
ATOM 87 H2 WAT 29 6.701 9.006 4.188 1.00 0.00
TER
ATOM 88 O WAT 30 14.001 9.966 15.176 1.00 0.00
ATOM 89 H1 WAT 30 14.070 10.716 15.802 1.00 0.00
ATOM 90 H2 WAT 30 13.954 9.127 15.677 1.00 0.00
TER
ATOM 91 O WAT 31 17.477 13.419 12.815 1.00 0.00
ATOM 92 H1 WAT 31 18.421 13.664 12.731 1.00 0.00
ATOM 93 H2 WAT 31 17.394 12.639 13.400 1.00 0.00
TER
ATOM 94 O WAT 32 1.667 8.438 4.307 1.00 0.00
ATOM 95 H1 WAT 32 2.367 8.628 4.963 1.00 0.00
ATOM 96 H2 WAT 32 0.827 8.245 4.772 1.00 0.00
TER
ATOM 97 O WAT 33 2.841 15.907 10.857 1.00 0.00
ATOM 98 H1 WAT 33 3.726 16.323 10.823 1.00 0.00
ATOM 99 H2 WAT 33 2.736 15.430 11.705 1.00 0.00
TER
ATOM 100 O WAT 34 13.464 13.773 7.566 1.00 0.00
ATOM 101 H1 WAT 34 14.227 14.320 7.289 1.00 0.00
ATOM 102 H2 WAT 34 12.659 14.328 7.600 1.00 0.00
TER
ATOM 103 O WAT 35 2.330 14.083 17.106 1.00 0.00
ATOM 104 H1 WAT 35 3.276 14.209 17.328 1.00 0.00
ATOM 105 H2 WAT 35 1.889 13.591 17.828 1.00 0.00
TER
ATOM 106 O WAT 36 16.720 12.760 9.255 1.00 0.00
ATOM 107 H1 WAT 36 17.021 12.427 8.385 1.00 0.00
ATOM 108 H2 WAT 36 16.242 12.050 9.729 1.00 0.00
TER
ATOM 109 O WAT 37 12.159 9.329 6.100 1.00 0.00
ATOM 110 H1 WAT 37 12.567 10.045 6.628 1.00 0.00
ATOM 111 H2 WAT 37 12.654 9.219 5.262 1.00 0.00
TER
ATOM 112 O WAT 38 10.268 0.968 4.768 1.00 0.00
ATOM 113 H1 WAT 38 9.767 0.265 5.230 1.00 0.00
ATOM 114 H2 WAT 38 9.643 1.565 4.308 1.00 0.00
TER
ATOM 115 O WAT 39 12.509 12.861 3.995 1.00 0.00
ATOM 116 H1 WAT 39 12.088 13.467 4.638 1.00 0.00
ATOM 117 H2 WAT 39 13.467 12.795 4.188 1.00 0.00
TER
ATOM 118 O WAT 40 17.761 3.191 14.847 1.00 0.00
ATOM 119 H1 WAT 40 17.412 3.653 15.637 1.00 0.00
ATOM 120 H2 WAT 40 17.545 3.708 14.044 1.00 0.00
TER
ATOM 121 O WAT 41 9.308 0.379 18.345 1.00 0.00
ATOM 122 H1 WAT 41 8.483 0.000 17.978 1.00 0.00
ATOM 123 H2 WAT 41 10.080 -0.069 17.944 1.00 0.00
TER
ATOM 124 O WAT 42 8.228 0.646 10.089 1.00 0.00
ATOM 125 H1 WAT 42 8.053 1.563 10.383 1.00 0.00
ATOM 126 H2 WAT 42 9.118 0.597 9.685 1.00 0.00
TER
ATOM 127 O WAT 43 11.762 17.548 18.040 1.00 0.00
ATOM 128 H1 WAT 43 12.190 17.784 17.191 1.00 0.00
ATOM 129 H2 WAT 43 11.438 16.625 17.996 1.00 0.00
TER
ATOM 130 O WAT 44 7.462 12.805 13.666 1.00 0.00
ATOM 131 H1 WAT 44 7.626 13.758 13.513 1.00 0.00
ATOM 132 H2 WAT 44 7.681 12.302 12.856 1.00 0.00
TER
ATOM 133 O WAT 45 15.508 1.292 13.670 1.00 0.00
ATOM 134 H1 WAT 45 14.760 1.521 13.081 1.00 0.00
ATOM 135 H2 WAT 45 15.397 1.745 14.530 1.00 0.00
TER
ATOM 136 O WAT 46 -0.087 14.430 2.416 1.00 0.00
ATOM 137 H1 WAT 46 -0.410 15.314 2.148 1.00 0.00
ATOM 138 H2 WAT 46 0.641 14.531 3.062 1.00 0.00
TER
ATOM 139 O WAT 47 2.756 10.094 12.116 1.00 0.00
ATOM 140 H1 WAT 47 2.895 11.050 12.273 1.00 0.00
ATOM 141 H2 WAT 47 3.610 9.622 12.197 1.00 0.00
TER
ATOM 142 O WAT 48 14.364 5.382 14.730 1.00 0.00
ATOM 143 H1 WAT 48 15.302 5.266 14.477 1.00 0.00
ATOM 144 H2 WAT 48 13.811 5.420 13.923 1.00 0.00
TER
ATOM 145 O WAT 49 17.335 13.770 17.406 1.00 0.00
ATOM 146 H1 WAT 49 17.853 13.335 18.114 1.00 0.00
ATOM 147 H2 WAT 49 16.594 14.270 17.806 1.00 0.00
TER
ATOM 148 O WAT 50 13.219 7.671 16.484 1.00 0.00
ATOM 149 H1 WAT 50 12.249 7.809 16.483 1.00 0.00
ATOM 150 H2 WAT 50 13.428 6.826 16.035 1.00 0.00
TER
ATOM 151 O WAT 51 -0.316 11.840 15.042 1.00 0.00
ATOM 152 H1 WAT 51 0.503 11.306 15.095 1.00 0.00
ATOM 153 H2 WAT 51 -0.085 12.776 14.876 1.00 0.00
TER
ATOM 154 O WAT 52 9.326 9.350 5.406 1.00 0.00
ATOM 155 H1 WAT 52 9.105 10.212 5.814 1.00 0.00
ATOM 156 H2 WAT 52 10.277 9.159 5.541 1.00 0.00
TER
ATOM 157 O WAT 53 12.558 4.679 18.309 1.00 0.00
ATOM 158 H1 WAT 53 12.366 4.006 17.625 1.00 0.00
ATOM 159 H2 WAT 53 11.729 5.136 18.558 1.00 0.00
TER
ATOM 160 O WAT 54 17.281 10.623 17.469 1.00 0.00
ATOM 161 H1 WAT 54 17.834 11.353 17.125 1.00 0.00
ATOM 162 H2 WAT 54 17.858 9.913 17.818 1.00 0.00
TER
ATOM 163 O WAT 55 9.337 10.420 17.509 1.00 0.00
ATOM 164 H1 WAT 55 8.594 10.224 18.116 1.00 0.00
ATOM 165 H2 WAT 55 9.011 10.958 16.758 1.00 0.00
TER
ATOM 166 O WAT 56 10.085 8.401 15.915 1.00 0.00
ATOM 167 H1 WAT 56 9.931 9.176 16.493 1.00 0.00
ATOM 168 H2 WAT 56 10.526 8.692 15.090 1.00 0.00
TER
ATOM 169 O WAT 57 8.854 2.718 3.229 1.00 0.00
ATOM 170 H1 WAT 57 8.377 3.448 3.672 1.00 0.00
ATOM 171 H2 WAT 57 9.688 3.058 2.844 1.00 0.00
TER
ATOM 172 O WAT 58 14.507 11.330 17.434 1.00 0.00
ATOM 173 H1 WAT 58 14.035 10.686 18.000 1.00 0.00
ATOM 174 H2 WAT 58 15.472 11.193 17.518 1.00 0.00
TER
ATOM 175 O WAT 59 8.435 16.823 15.059 1.00 0.00
ATOM 176 H1 WAT 59 8.549 17.658 14.560 1.00 0.00
ATOM 177 H2 WAT 59 7.501 16.734 15.337 1.00 0.00
TER
ATOM 178 O WAT 60 13.344 8.763 3.786 1.00 0.00
ATOM 179 H1 WAT 60 14.115 9.098 3.284 1.00 0.00
ATOM 180 H2 WAT 60 12.521 8.972 3.299 1.00 0.00
TER
ATOM 181 O WAT 61 2.911 6.663 2.322 1.00 0.00
ATOM 182 H1 WAT 61 2.402 6.502 1.501 1.00 0.00
ATOM 183 H2 WAT 61 2.387 7.231 2.923 1.00 0.00
TER
ATOM 184 O WAT 62 6.647 12.183 1.886 1.00 0.00
ATOM 185 H1 WAT 62 7.040 11.419 1.417 1.00 0.00
ATOM 186 H2 WAT 62 5.702 12.002 2.068 1.00 0.00
TER
ATOM 187 O WAT 63 3.745 15.340 7.410 1.00 0.00
ATOM 188 H1 WAT 63 4.075 16.261 7.427 1.00 0.00
ATOM 189 H2 WAT 63 3.469 15.110 6.499 1.00 0.00
TER
ATOM 190 O WAT 64 18.375 17.791 1.785 1.00 0.00
ATOM 191 H1 WAT 64 19.332 17.979 1.873 1.00 0.00
ATOM 192 H2 WAT 64 18.061 17.319 2.583 1.00 0.00
TER
ATOM 193 O WAT 65 11.040 4.027 14.453 1.00 0.00
ATOM 194 H1 WAT 65 11.491 3.402 15.056 1.00 0.00
ATOM 195 H2 WAT 65 10.403 4.569 14.961 1.00 0.00
TER
ATOM 196 O WAT 66 4.960 14.164 18.179 1.00 0.00
ATOM 197 H1 WAT 66 5.198 13.291 17.806 1.00 0.00
ATOM 198 H2 WAT 66 5.602 14.406 18.877 1.00 0.00
TER
ATOM 199 O WAT 67 10.654 6.600 0.384 1.00 0.00
ATOM 200 H1 WAT 67 11.102 7.460 0.250 1.00 0.00
ATOM 201 H2 WAT 67 9.714 6.754 0.608 1.00 0.00
TER
ATOM 202 O WAT 68 12.929 0.843 5.479 1.00 0.00
ATOM 203 H1 WAT 68 13.023 -0.128 5.562 1.00 0.00
ATOM 204 H2 WAT 68 11.982 1.074 5.400 1.00 0.00
TER
ATOM 205 O WAT 69 10.487 2.243 12.188 1.00 0.00
ATOM 206 H1 WAT 69 10.557 2.890 12.920 1.00 0.00
ATOM 207 H2 WAT 69 9.990 2.644 11.446 1.00 0.00
TER
ATOM 208 O WAT 70 15.167 3.600 5.441 1.00 0.00
ATOM 209 H1 WAT 70 16.019 3.358 5.857 1.00 0.00
ATOM 210 H2 WAT 70 15.249 3.533 4.468 1.00 0.00
TER
ATOM 211 O WAT 71 7.290 14.794 1.039 1.00 0.00
ATOM 212 H1 WAT 71 7.292 13.900 1.438 1.00 0.00
ATOM 213 H2 WAT 71 6.886 15.429 1.665 1.00 0.00
TER
ATOM 214 O WAT 72 11.159 12.972 10.477 1.00 0.00
ATOM 215 H1 WAT 72 11.619 12.111 10.557 1.00 0.00
ATOM 216 H2 WAT 72 11.697 13.670 10.904 1.00 0.00
TER
ATOM 217 O WAT 73 5.750 16.089 16.022 1.00 0.00
ATOM 218 H1 WAT 73 5.312 15.790 16.845 1.00 0.00
ATOM 219 H2 WAT 73 5.144 15.959 15.264 1.00 0.00
TER
ATOM 220 O WAT 74 16.508 15.027 15.109 1.00 0.00
ATOM 221 H1 WAT 74 16.930 14.527 15.837 1.00 0.00
ATOM 222 H2 WAT 74 16.816 14.675 14.250 1.00 0.00
TER
ATOM 223 O WAT 75 4.868 8.851 1.556 1.00 0.00
ATOM 224 H1 WAT 75 5.176 9.379 2.321 1.00 0.00
ATOM 225 H2 WAT 75 4.143 8.257 1.841 1.00 0.00
TER
ATOM 226 O WAT 76 10.952 10.536 3.186 1.00 0.00
ATOM 227 H1 WAT 76 11.377 11.408 3.313 1.00 0.00
ATOM 228 H2 WAT 76 10.281 10.395 3.884 1.00 0.00
TER
ATOM 229 O WAT 77 18.098 8.251 5.974 1.00 0.00
ATOM 230 H1 WAT 77 18.240 8.624 6.868 1.00 0.00
ATOM 231 H2 WAT 77 17.882 7.299 6.048 1.00 0.00
TER
ATOM 232 O WAT 78 10.214 15.145 4.827 1.00 0.00
ATOM 233 H1 WAT 78 9.270 15.053 5.069 1.00 0.00
ATOM 234 H2 WAT 78 10.293 15.268 3.859 1.00 0.00
TER
ATOM 235 O WAT 79 15.223 15.149 5.473 1.00 0.00
ATOM 236 H1 WAT 79 14.813 15.908 5.011 1.00 0.00
ATOM 237 H2 WAT 79 16.133 15.386 5.746 1.00 0.00
TER
ATOM 238 O WAT 80 12.838 0.843 12.329 1.00 0.00
ATOM 239 H1 WAT 80 12.868 0.350 11.483 1.00 0.00
ATOM 240 H2 WAT 80 12.029 1.393 12.358 1.00 0.00
TER
ATOM 241 O WAT 81 17.090 0.498 15.963 1.00 0.00
ATOM 242 H1 WAT 81 17.433 1.348 16.306 1.00 0.00
ATOM 243 H2 WAT 81 17.093 0.516 14.984 1.00 0.00
TER
ATOM 244 O WAT 82 4.145 13.743 9.611 1.00 0.00
ATOM 245 H1 WAT 82 3.436 13.938 10.257 1.00 0.00
ATOM 246 H2 WAT 82 3.956 14.206 8.769 1.00 0.00
TER
ATOM 247 O WAT 83 13.019 4.711 6.525 1.00 0.00
ATOM 248 H1 WAT 83 12.867 4.989 7.451 1.00 0.00
ATOM 249 H2 WAT 83 13.917 4.330 6.441 1.00 0.00
TER
ATOM 250 O WAT 84 10.607 12.343 13.958 1.00 0.00
ATOM 251 H1 WAT 84 9.773 12.353 14.471 1.00 0.00
ATOM 252 H2 WAT 84 11.121 13.153 14.155 1.00 0.00
TER
ATOM 253 O WAT 85 13.709 9.137 0.345 1.00 0.00
ATOM 254 H1 WAT 85 12.788 9.230 0.663 1.00 0.00
ATOM 255 H2 WAT 85 13.779 8.343 -0.223 1.00 0.00
TER
ATOM 256 O WAT 86 15.751 15.353 11.769 1.00 0.00
ATOM 257 H1 WAT 86 16.250 14.661 12.248 1.00 0.00
ATOM 258 H2 WAT 86 16.144 16.229 11.959 1.00 0.00
TER
ATOM 259 O WAT 87 6.535 18.115 17.680 1.00 0.00
ATOM 260 H1 WAT 87 5.676 17.945 18.116 1.00 0.00
ATOM 261 H2 WAT 87 6.581 17.611 16.842 1.00 0.00
TER
ATOM 262 O WAT 88 1.837 10.151 15.574 1.00 0.00
ATOM 263 H1 WAT 88 2.612 10.741 15.672 1.00 0.00
ATOM 264 H2 WAT 88 2.102 9.343 15.089 1.00 0.00
TER
ATOM 265 O WAT 89 12.511 5.405 12.663 1.00 0.00
ATOM 266 H1 WAT 89 11.775 4.972 13.142 1.00 0.00
ATOM 267 H2 WAT 89 12.679 4.929 11.824 1.00 0.00
TER
ATOM 268 O WAT 90 11.525 9.891 14.154 1.00 0.00
ATOM 269 H1 WAT 90 12.455 9.917 14.459 1.00 0.00
ATOM 270 H2 WAT 90 11.227 10.798 13.937 1.00 0.00
TER
ATOM 271 O WAT 91 6.628 17.040 9.179 1.00 0.00
ATOM 272 H1 WAT 91 6.829 17.985 9.337 1.00 0.00
ATOM 273 H2 WAT 91 6.005 16.959 8.429 1.00 0.00
TER
ATOM 274 O WAT 92 12.292 4.209 10.103 1.00 0.00
ATOM 275 H1 WAT 92 12.103 4.842 9.380 1.00 0.00
ATOM 276 H2 WAT 92 12.183 3.294 9.772 1.00 0.00
TER
ATOM 277 O WAT 93 0.438 8.518 17.542 1.00 0.00
ATOM 278 H1 WAT 93 0.820 8.075 18.327 1.00 0.00
ATOM 279 H2 WAT 93 1.154 8.930 17.018 1.00 0.00
TER
ATOM 280 O WAT 94 3.001 4.745 8.090 1.00 0.00
ATOM 281 H1 WAT 94 2.176 5.188 8.375 1.00 0.00
ATOM 282 H2 WAT 94 3.394 5.238 7.342 1.00 0.00
TER
ATOM 283 O WAT 95 4.201 16.086 13.758 1.00 0.00
ATOM 284 H1 WAT 95 3.951 17.021 13.611 1.00 0.00
ATOM 285 H2 WAT 95 4.841 15.808 13.072 1.00 0.00
TER
ATOM 286 O WAT 96 6.306 2.659 6.511 1.00 0.00
ATOM 287 H1 WAT 96 6.600 3.329 5.861 1.00 0.00
ATOM 288 H2 WAT 96 7.078 2.341 7.023 1.00 0.00
TER
ATOM 289 O WAT 97 14.661 2.927 16.063 1.00 0.00
ATOM 290 H1 WAT 97 14.295 3.707 15.597 1.00 0.00
ATOM 291 H2 WAT 97 13.949 2.487 16.571 1.00 0.00
TER
ATOM 292 O WAT 98 9.984 6.055 3.137 1.00 0.00
ATOM 293 H1 WAT 98 10.061 5.667 2.241 1.00 0.00
ATOM 294 H2 WAT 98 10.828 5.935 3.618 1.00 0.00
TER
ATOM 295 O WAT 99 14.931 13.649 0.576 1.00 0.00
ATOM 296 H1 WAT 99 15.443 13.167 1.257 1.00 0.00
ATOM 297 H2 WAT 99 14.624 13.019 -0.108 1.00 0.00
TER
ATOM 298 O WAT 100 4.130 14.851 3.333 1.00 0.00
ATOM 299 H1 WAT 100 3.290 15.262 3.624 1.00 0.00
ATOM 300 H2 WAT 100 3.956 13.944 3.009 1.00 0.00
TER
ATOM 301 O WAT 101 3.994 10.494 8.282 1.00 0.00
ATOM 302 H1 WAT 101 4.327 11.413 8.339 1.00 0.00
ATOM 303 H2 WAT 101 4.465 9.935 8.933 1.00 0.00
TER
ATOM 304 O WAT 102 4.471 11.445 16.247 1.00 0.00
ATOM 305 H1 WAT 102 4.801 11.739 15.374 1.00 0.00
ATOM 306 H2 WAT 102 4.868 10.579 16.471 1.00 0.00
TER
ATOM 307 O WAT 103 0.852 5.753 5.934 1.00 0.00
ATOM 308 H1 WAT 103 1.793 6.013 5.852 1.00 0.00
ATOM 309 H2 WAT 103 0.652 5.540 6.868 1.00 0.00
TER
ATOM 310 O WAT 104 3.447 18.230 18.551 1.00 0.00
ATOM 311 H1 WAT 104 2.995 17.617 17.936 1.00 0.00
ATOM 312 H2 WAT 104 3.294 19.153 18.264 1.00 0.00
TER
ATOM 313 O WAT 105 15.092 4.373 10.945 1.00 0.00
ATOM 314 H1 WAT 105 14.212 4.266 10.529 1.00 0.00
ATOM 315 H2 WAT 105 15.519 3.497 11.036 1.00 0.00
TER
ATOM 316 O WAT 106 16.832 2.986 17.550 1.00 0.00
ATOM 317 H1 WAT 106 16.829 3.821 18.061 1.00 0.00
ATOM 318 H2 WAT 106 16.117 3.009 16.882 1.00 0.00
TER
ATOM 319 O WAT 107 5.162 1.803 14.643 1.00 0.00
ATOM 320 H1 WAT 107 4.979 1.304 13.821 1.00 0.00
ATOM 321 H2 WAT 107 6.033 1.534 15.000 1.00 0.00
TER
ATOM 322 O WAT 108 2.267 17.914 2.473 1.00 0.00
ATOM 323 H1 WAT 108 2.806 18.018 1.663 1.00 0.00
ATOM 324 H2 WAT 108 2.213 18.772 2.942 1.00 0.00
TER
ATOM 325 O WAT 109 10.795 15.867 7.405 1.00 0.00
ATOM 326 H1 WAT 109 10.508 15.755 6.476 1.00 0.00
ATOM 327 H2 WAT 109 10.346 15.204 7.968 1.00 0.00
TER
ATOM 328 O WAT 110 17.864 10.660 4.647 1.00 0.00
ATOM 329 H1 WAT 110 17.958 9.807 5.117 1.00 0.00
ATOM 330 H2 WAT 110 16.922 10.928 4.643 1.00 0.00
TER
ATOM 331 O WAT 111 18.910 3.050 3.040 1.00 0.00
ATOM 332 H1 WAT 111 18.892 3.958 2.675 1.00 0.00
ATOM 333 H2 WAT 111 18.231 2.505 2.594 1.00 0.00
TER
ATOM 334 O WAT 112 5.431 9.617 12.756 1.00 0.00
ATOM 335 H1 WAT 112 5.235 10.575 12.787 1.00 0.00
ATOM 336 H2 WAT 112 5.890 9.351 13.579 1.00 0.00
TER
ATOM 337 O WAT 113 16.641 5.003 13.272 1.00 0.00
ATOM 338 H1 WAT 113 17.023 5.904 13.271 1.00 0.00
ATOM 339 H2 WAT 113 16.122 4.869 12.452 1.00 0.00
TER
ATOM 340 O WAT 114 3.947 4.312 14.856 1.00 0.00
ATOM 341 H1 WAT 114 4.468 3.483 14.824 1.00 0.00
ATOM 342 H2 WAT 114 3.925 4.718 13.965 1.00 0.00
TER
ATOM 343 O WAT 115 6.771 4.472 13.493 1.00 0.00
ATOM 344 H1 WAT 115 7.263 3.927 14.141 1.00 0.00
ATOM 345 H2 WAT 115 7.370 5.146 13.112 1.00 0.00
TER
ATOM 346 O WAT 116 12.723 8.131 12.376 1.00 0.00
ATOM 347 H1 WAT 116 12.834 7.198 12.652 1.00 0.00
ATOM 348 H2 WAT 116 12.238 8.621 13.071 1.00 0.00
TER
ATOM 349 O WAT 117 16.140 6.150 5.897 1.00 0.00
ATOM 350 H1 WAT 117 15.681 5.337 5.605 1.00 0.00
ATOM 351 H2 WAT 117 16.054 6.839 5.207 1.00 0.00
TER
ATOM 352 O WAT 118 5.788 15.792 11.607 1.00 0.00
ATOM 353 H1 WAT 118 6.614 15.618 12.103 1.00 0.00
ATOM 354 H2 WAT 118 6.008 16.124 10.713 1.00 0.00
TER
ATOM 355 O WAT 119 16.451 12.885 2.562 1.00 0.00
ATOM 356 H1 WAT 119 16.037 12.726 3.434 1.00 0.00
ATOM 357 H2 WAT 119 17.172 13.539 2.657 1.00 0.00
TER
ATOM 358 O WAT 120 8.468 4.552 9.177 1.00 0.00
ATOM 359 H1 WAT 120 8.702 5.378 8.706 1.00 0.00
ATOM 360 H2 WAT 120 8.274 3.848 8.525 1.00 0.00
TER
ATOM 361 O WAT 121 7.613 10.059 8.352 1.00 0.00
ATOM 362 H1 WAT 121 7.274 10.976 8.301 1.00 0.00
ATOM 363 H2 WAT 121 7.203 9.602 9.115 1.00 0.00
TER
ATOM 364 O WAT 122 5.998 13.759 6.904 1.00 0.00
ATOM 365 H1 WAT 122 5.281 14.371 7.167 1.00 0.00
ATOM 366 H2 WAT 122 6.479 13.459 7.701 1.00 0.00
TER
ATOM 367 O WAT 123 4.056 2.259 8.068 1.00 0.00
ATOM 368 H1 WAT 123 4.779 2.384 7.421 1.00 0.00
ATOM 369 H2 WAT 123 3.527 3.080 8.130 1.00 0.00
TER
ATOM 370 O WAT 124 7.623 9.644 1.014 1.00 0.00
ATOM 371 H1 WAT 124 6.770 9.352 0.632 1.00 0.00
ATOM 372 H2 WAT 124 8.027 8.904 1.512 1.00 0.00
TER
ATOM 373 O WAT 125 3.429 1.991 17.793 1.00 0.00
ATOM 374 H1 WAT 125 2.677 2.496 17.421 1.00 0.00
ATOM 375 H2 WAT 125 4.136 1.917 17.120 1.00 0.00
TER
ATOM 376 O WAT 126 0.541 6.322 1.078 1.00 0.00
ATOM 377 H1 WAT 126 0.233 6.149 1.991 1.00 0.00
ATOM 378 H2 WAT 126 -0.123 5.985 0.441 1.00 0.00
TER
ATOM 379 O WAT 127 -0.142 18.812 10.986 1.00 0.00
ATOM 380 H1 WAT 127 0.258 19.232 10.198 1.00 0.00
ATOM 381 H2 WAT 127 0.236 17.917 11.107 1.00 0.00
TER
ATOM 382 O WAT 128 15.646 16.050 8.689 1.00 0.00
ATOM 383 H1 WAT 128 16.470 15.747 8.258 1.00 0.00
ATOM 384 H2 WAT 128 15.590 15.672 9.590 1.00 0.00
TER
ATOM 385 O WAT 129 3.788 12.359 2.084 1.00 0.00
ATOM 386 H1 WAT 129 3.477 12.631 1.197 1.00 0.00
ATOM 387 H2 WAT 129 3.079 11.863 2.541 1.00 0.00
TER
ATOM 388 O WAT 130 9.024 14.954 17.431 1.00 0.00
ATOM 389 H1 WAT 130 8.333 15.031 18.120 1.00 0.00
ATOM 390 H2 WAT 130 8.749 15.455 16.637 1.00 0.00
TER
ATOM 391 O WAT 131 13.305 1.439 3.000 1.00 0.00
ATOM 392 H1 WAT 131 13.201 0.556 2.591 1.00 0.00
ATOM 393 H2 WAT 131 13.253 1.357 3.974 1.00 0.00
TER
ATOM 394 O WAT 132 15.074 8.165 11.037 1.00 0.00
ATOM 395 H1 WAT 132 14.176 8.226 11.422 1.00 0.00
ATOM 396 H2 WAT 132 15.692 7.807 11.706 1.00 0.00
TER
ATOM 397 O WAT 133 12.166 6.517 8.618 1.00 0.00
ATOM 398 H1 WAT 133 13.082 6.801 8.424 1.00 0.00
ATOM 399 H2 WAT 133 11.702 7.225 9.111 1.00 0.00
TER
ATOM 400 O WAT 134 11.063 9.450 0.791 1.00 0.00
ATOM 401 H1 WAT 134 11.006 10.103 1.518 1.00 0.00
ATOM 402 H2 WAT 134 10.604 9.801 0.001 1.00 0.00
TER
ATOM 403 O WAT 135 12.897 14.908 11.745 1.00 0.00
ATOM 404 H1 WAT 135 13.812 15.248 11.808 1.00 0.00
ATOM 405 H2 WAT 135 12.536 14.773 12.645 1.00 0.00
TER
ATOM 406 O WAT 136 2.605 0.805 4.648 1.00 0.00
ATOM 407 H1 WAT 136 2.192 1.693 4.649 1.00 0.00
ATOM 408 H2 WAT 136 3.555 0.888 4.429 1.00 0.00
TER
ATOM 409 O WAT 137 5.328 0.834 4.799 1.00 0.00
ATOM 410 H1 WAT 137 5.969 0.730 4.066 1.00 0.00
ATOM 411 H2 WAT 137 5.581 1.604 5.347 1.00 0.00
TER
ATOM 412 O WAT 138 15.735 10.603 7.276 1.00 0.00
ATOM 413 H1 WAT 138 15.909 9.689 6.972 1.00 0.00
ATOM 414 H2 WAT 138 14.836 10.653 7.660 1.00 0.00
TER
ATOM 415 O WAT 139 1.072 14.250 14.390 1.00 0.00
ATOM 416 H1 WAT 139 1.412 14.055 15.287 1.00 0.00
ATOM 417 H2 WAT 139 0.908 15.212 14.306 1.00 0.00
TER
ATOM 418 O WAT 140 3.135 2.899 2.376 1.00 0.00
ATOM 419 H1 WAT 140 2.159 2.950 2.434 1.00 0.00
ATOM 420 H2 WAT 140 3.393 2.561 1.495 1.00 0.00
TER
ATOM 421 O WAT 141 4.453 5.845 11.982 1.00 0.00
ATOM 422 H1 WAT 141 4.412 5.945 11.009 1.00 0.00
ATOM 423 H2 WAT 141 5.344 5.533 12.241 1.00 0.00
TER
ATOM 424 O WAT 142 11.502 3.485 2.750 1.00 0.00
ATOM 425 H1 WAT 142 11.982 2.660 2.968 1.00 0.00
ATOM 426 H2 WAT 142 12.065 4.256 2.967 1.00 0.00
TER
ATOM 427 O WAT 143 1.352 17.954 6.594 1.00 0.00
ATOM 428 H1 WAT 143 1.911 18.358 5.899 1.00 0.00
ATOM 429 H2 WAT 143 0.541 18.490 6.712 1.00 0.00
TER
ATOM 430 O WAT 144 3.851 8.823 5.965 1.00 0.00
ATOM 431 H1 WAT 144 3.800 9.488 6.681 1.00 0.00
ATOM 432 H2 WAT 144 4.633 9.004 5.405 1.00 0.00
TER
ATOM 433 O WAT 145 14.760 17.122 3.733 1.00 0.00
ATOM 434 H1 WAT 145 15.031 16.608 2.945 1.00 0.00
ATOM 435 H2 WAT 145 13.863 17.488 3.590 1.00 0.00
TER
ATOM 436 O WAT 146 1.244 11.234 8.559 1.00 0.00
ATOM 437 H1 WAT 146 1.052 11.961 9.186 1.00 0.00
ATOM 438 H2 WAT 146 2.182 10.968 8.645 1.00 0.00
TER
ATOM 439 O WAT 147 15.986 7.293 3.287 1.00 0.00
ATOM 440 H1 WAT 147 15.933 8.257 3.130 1.00 0.00
ATOM 441 H2 WAT 147 15.511 6.819 2.574 1.00 0.00
TER
ATOM 442 O WAT 148 8.339 12.725 16.302 1.00 0.00
ATOM 443 H1 WAT 148 7.762 12.943 15.543 1.00 0.00
ATOM 444 H2 WAT 148 8.603 13.549 16.759 1.00 0.00
TER
ATOM 445 O WAT 149 0.187 8.778 8.729 1.00 0.00
ATOM 446 H1 WAT 149 0.537 9.663 8.500 1.00 0.00
ATOM 447 H2 WAT 149 0.365 8.590 9.673 1.00 0.00
TER
ATOM 448 O WAT 150 17.095 17.168 17.932 1.00 0.00
ATOM 449 H1 WAT 150 17.528 17.407 18.777 1.00 0.00
ATOM 450 H2 WAT 150 17.114 17.937 17.327 1.00 0.00
TER
ATOM 451 O WAT 151 12.414 14.302 14.475 1.00 0.00
ATOM 452 H1 WAT 151 11.918 14.483 15.299 1.00 0.00
ATOM 453 H2 WAT 151 13.373 14.413 14.640 1.00 0.00
TER
ATOM 454 O WAT 152 9.371 5.816 16.227 1.00 0.00
ATOM 455 H1 WAT 152 9.702 6.678 15.902 1.00 0.00
ATOM 456 H2 WAT 152 9.155 5.888 17.179 1.00 0.00
TER
ATOM 457 O WAT 153 1.086 10.905 2.420 1.00 0.00
ATOM 458 H1 WAT 153 1.320 9.957 2.487 1.00 0.00
ATOM 459 H2 WAT 153 0.426 11.127 3.108 1.00 0.00
TER
ATOM 460 O WAT 154 13.583 18.455 9.937 1.00 0.00
ATOM 461 H1 WAT 154 12.960 17.730 9.729 1.00 0.00
ATOM 462 H2 WAT 154 14.489 18.093 10.020 1.00 0.00
TER
ATOM 463 O WAT 155 12.798 10.749 10.817 1.00 0.00
ATOM 464 H1 WAT 155 13.661 10.931 11.241 1.00 0.00
ATOM 465 H2 WAT 155 12.322 10.062 11.328 1.00 0.00
TER
ATOM 466 O WAT 156 7.660 7.524 3.994 1.00 0.00
ATOM 467 H1 WAT 156 8.210 8.063 4.597 1.00 0.00
ATOM 468 H2 WAT 156 8.199 6.797 3.622 1.00 0.00
TER
ATOM 469 O WAT 157 17.186 7.852 13.113 1.00 0.00
ATOM 470 H1 WAT 157 17.935 7.858 12.483 1.00 0.00
ATOM 471 H2 WAT 157 16.877 8.769 13.261 1.00 0.00
TER
ATOM 472 O WAT 158 1.798 15.530 4.469 1.00 0.00
ATOM 473 H1 WAT 158 1.106 15.425 5.153 1.00 0.00
ATOM 474 H2 WAT 158 1.766 16.440 4.110 1.00 0.00
TER
ATOM 475 O WAT 159 0.435 5.796 8.601 1.00 0.00
ATOM 476 H1 WAT 159 -0.044 5.565 9.423 1.00 0.00
ATOM 477 H2 WAT 159 0.597 6.761 8.577 1.00 0.00
TER
ATOM 478 O WAT 160 10.308 18.819 8.590 1.00 0.00
ATOM 479 H1 WAT 160 11.037 19.424 8.834 1.00 0.00
ATOM 480 H2 WAT 160 10.540 17.905 8.852 1.00 0.00
TER
ATOM 481 O WAT 161 1.584 3.207 15.930 1.00 0.00
ATOM 482 H1 WAT 161 0.749 3.386 15.452 1.00 0.00
ATOM 483 H2 WAT 161 2.329 3.629 15.455 1.00 0.00
TER
ATOM 484 O WAT 162 1.636 5.666 12.000 1.00 0.00
ATOM 485 H1 WAT 162 2.582 5.431 11.904 1.00 0.00
ATOM 486 H2 WAT 162 1.083 4.887 11.786 1.00 0.00
TER
ATOM 487 O WAT 163 1.320 16.689 17.082 1.00 0.00
ATOM 488 H1 WAT 163 0.347 16.737 16.993 1.00 0.00
ATOM 489 H2 WAT 163 1.591 15.757 17.210 1.00 0.00
TER
ATOM 490 O WAT 164 18.045 0.965 7.394 1.00 0.00
ATOM 491 H1 WAT 164 17.962 1.795 6.882 1.00 0.00
ATOM 492 H2 WAT 164 17.191 0.488 7.384 1.00 0.00
TER
ATOM 493 O WAT 165 14.814 7.299 8.306 1.00 0.00
ATOM 494 H1 WAT 165 15.071 7.698 9.163 1.00 0.00
ATOM 495 H2 WAT 165 15.600 6.890 7.889 1.00 0.00
TER
ATOM 496 O WAT 166 11.571 14.029 17.010 1.00 0.00
ATOM 497 H1 WAT 166 10.667 14.327 17.240 1.00 0.00
ATOM 498 H2 WAT 166 11.971 13.575 17.779 1.00 0.00
TER
ATOM 499 O WAT 167 4.787 12.258 12.879 1.00 0.00
ATOM 500 H1 WAT 167 4.035 12.715 12.451 1.00 0.00
ATOM 501 H2 WAT 167 5.396 12.921 13.263 1.00 0.00
TER
ATOM 502 O WAT 168 9.188 11.930 6.363 1.00 0.00
ATOM 503 H1 WAT 168 8.463 12.231 5.779 1.00 0.00
ATOM 504 H2 WAT 168 9.238 12.512 7.148 1.00 0.00
TER
ATOM 505 O WAT 169 16.750 2.207 10.698 1.00 0.00
ATOM 506 H1 WAT 169 17.189 1.691 11.405 1.00 0.00
ATOM 507 H2 WAT 169 16.824 1.726 9.849 1.00 0.00
TER
ATOM 508 O WAT 170 7.959 0.744 13.944 1.00 0.00
ATOM 509 H1 WAT 170 8.237 1.569 14.393 1.00 0.00
ATOM 510 H2 WAT 170 8.203 0.790 12.997 1.00 0.00
TER
ATOM 511 O WAT 171 5.419 9.154 10.128 1.00 0.00
ATOM 512 H1 WAT 171 5.211 8.220 9.920 1.00 0.00
ATOM 513 H2 WAT 171 5.456 9.273 11.098 1.00 0.00
TER
ATOM 514 O WAT 172 3.984 5.993 5.964 1.00 0.00
ATOM 515 H1 WAT 172 4.258 5.677 5.079 1.00 0.00
ATOM 516 H2 WAT 172 4.276 6.920 6.084 1.00 0.00
TER
ATOM 517 O WAT 173 8.525 11.681 11.375 1.00 0.00
ATOM 518 H1 WAT 173 9.433 12.036 11.464 1.00 0.00
ATOM 519 H2 WAT 173 8.561 10.705 11.319 1.00 0.00
TER
ATOM 520 O WAT 174 17.477 6.930 16.016 1.00 0.00
ATOM 521 H1 WAT 174 17.999 7.729 16.236 1.00 0.00
ATOM 522 H2 WAT 174 16.756 7.171 15.400 1.00 0.00
TER
ATOM 523 O WAT 175 6.231 16.340 2.894 1.00 0.00
ATOM 524 H1 WAT 175 5.345 15.978 3.098 1.00 0.00
ATOM 525 H2 WAT 175 6.251 17.295 3.111 1.00 0.00
TER
ATOM 526 O WAT 176 2.432 13.146 12.157 1.00 0.00
ATOM 527 H1 WAT 176 2.046 13.304 13.042 1.00 0.00
ATOM 528 H2 WAT 176 1.772 13.365 11.469 1.00 0.00
TER
ATOM 529 O WAT 177 5.595 7.163 -0.197 1.00 0.00
ATOM 530 H1 WAT 177 4.824 6.580 -0.351 1.00 0.00
ATOM 531 H2 WAT 177 5.428 7.724 0.587 1.00 0.00
TER
ATOM 532 O WAT 178 9.351 9.033 10.812 1.00 0.00
ATOM 533 H1 WAT 178 9.564 8.961 9.859 1.00 0.00
ATOM 534 H2 WAT 178 10.138 8.795 11.342 1.00 0.00
TER
ATOM 535 O WAT 179 0.826 8.230 11.388 1.00 0.00
ATOM 536 H1 WAT 179 0.940 7.267 11.524 1.00 0.00
ATOM 537 H2 WAT 179 1.576 8.708 11.798 1.00 0.00
TER
ATOM 538 O WAT 180 6.818 13.317 9.309 1.00 0.00
ATOM 539 H1 WAT 180 7.366 12.970 10.042 1.00 0.00
ATOM 540 H2 WAT 180 5.915 13.502 9.637 1.00 0.00
TER
ATOM 541 O WAT 181 16.961 5.787 18.339 1.00 0.00
ATOM 542 H1 WAT 181 16.994 6.367 17.551 1.00 0.00
ATOM 543 H2 WAT 181 16.204 6.044 18.903 1.00 0.00
TER
ATOM 544 O WAT 182 1.722 1.547 13.653 1.00 0.00
ATOM 545 H1 WAT 182 1.247 2.114 13.012 1.00 0.00
ATOM 546 H2 WAT 182 1.496 1.823 14.564 1.00 0.00
TER
ATOM 547 O WAT 183 6.942 12.150 4.851 1.00 0.00
ATOM 548 H1 WAT 183 6.331 12.713 5.369 1.00 0.00
ATOM 549 H2 WAT 183 6.748 12.250 3.897 1.00 0.00
TER
ATOM 550 O WAT 184 16.809 17.808 12.688 1.00 0.00
ATOM 551 H1 WAT 184 17.371 18.300 12.056 1.00 0.00
ATOM 552 H2 WAT 184 16.060 18.374 12.968 1.00 0.00
TER
ATOM 553 O WAT 185 17.627 17.163 4.608 1.00 0.00
ATOM 554 H1 WAT 185 16.669 17.360 4.637 1.00 0.00
ATOM 555 H2 WAT 185 18.003 17.233 5.509 1.00 0.00
TER
ATOM 556 O WAT 186 15.704 10.779 11.025 1.00 0.00
ATOM 557 H1 WAT 186 16.076 10.969 11.910 1.00 0.00
ATOM 558 H2 WAT 186 15.616 9.811 10.909 1.00 0.00
TER
ATOM 559 O WAT 187 10.537 3.773 6.070 1.00 0.00
ATOM 560 H1 WAT 187 11.477 3.929 6.295 1.00 0.00
ATOM 561 H2 WAT 187 10.470 3.469 5.142 1.00 0.00
TER
ATOM 562 O WAT 188 4.624 18.061 7.258 1.00 0.00
ATOM 563 H1 WAT 188 4.425 18.799 7.870 1.00 0.00
ATOM 564 H2 WAT 188 4.903 18.422 6.392 1.00 0.00
TER
ATOM 565 O WAT 189 7.963 6.152 0.349 1.00 0.00
ATOM 566 H1 WAT 189 7.906 5.186 0.494 1.00 0.00
ATOM 567 H2 WAT 189 7.071 6.505 0.153 1.00 0.00
TER
ATOM 568 O WAT 190 12.594 1.982 8.266 1.00 0.00
ATOM 569 H1 WAT 190 12.565 1.697 7.330 1.00 0.00
ATOM 570 H2 WAT 190 13.085 1.320 8.794 1.00 0.00
TER
ATOM 571 O WAT 191 17.392 5.950 10.554 1.00 0.00
ATOM 572 H1 WAT 191 16.648 5.324 10.670 1.00 0.00
ATOM 573 H2 WAT 191 17.042 6.860 10.468 1.00 0.00
TER
ATOM 574 O WAT 192 17.810 15.505 7.116 1.00 0.00
ATOM 575 H1 WAT 192 18.132 14.617 6.860 1.00 0.00
ATOM 576 H2 WAT 192 18.419 15.895 7.777 1.00 0.00
TER
ATOM 577 O WAT 193 12.569 18.503 15.248 1.00 0.00
ATOM 578 H1 WAT 193 12.186 18.682 14.365 1.00 0.00
ATOM 579 H2 WAT 193 13.347 17.916 15.154 1.00 0.00
TER
ATOM 580 O WAT 194 11.509 16.652 10.367 1.00 0.00
ATOM 581 H1 WAT 194 12.007 15.972 10.866 1.00 0.00
ATOM 582 H2 WAT 194 10.550 16.469 10.435 1.00 0.00
TER
ATOM 583 O WAT 195 16.993 1.696 1.552 1.00 0.00
ATOM 584 H1 WAT 195 17.132 1.959 0.619 1.00 0.00
ATOM 585 H2 WAT 195 17.261 0.763 1.672 1.00 0.00
TER
ATOM 586 O WAT 196 15.427 9.962 2.335 1.00 0.00
ATOM 587 H1 WAT 196 15.022 9.747 1.470 1.00 0.00
ATOM 588 H2 WAT 196 15.934 10.796 2.259 1.00 0.00
TER
ATOM 589 O WAT 197 10.267 8.747 8.136 1.00 0.00
ATOM 590 H1 WAT 197 9.464 9.189 7.791 1.00 0.00
ATOM 591 H2 WAT 197 10.979 8.797 7.467 1.00 0.00
TER
ATOM 592 O WAT 198 12.078 2.129 16.577 1.00 0.00
ATOM 593 H1 WAT 198 12.124 1.255 16.139 1.00 0.00
ATOM 594 H2 WAT 198 11.415 2.100 17.295 1.00 0.00
TER
ATOM 595 O WAT 199 12.886 17.927 1.847 1.00 0.00
ATOM 596 H1 WAT 199 12.344 18.026 1.038 1.00 0.00
ATOM 597 H2 WAT 199 13.683 17.397 1.643 1.00 0.00
TER
ATOM 598 O WAT 200 8.782 16.592 10.719 1.00 0.00
ATOM 599 H1 WAT 200 8.026 16.343 10.149 1.00 0.00
ATOM 600 H2 WAT 200 8.653 17.502 11.055 1.00 0.00
TER
ATOM 601 O WAT 201 12.550 6.156 4.260 1.00 0.00
ATOM 602 H1 WAT 201 12.716 7.110 4.403 1.00 0.00
ATOM 603 H2 WAT 201 12.797 5.657 5.065 1.00 0.00
TER
ATOM 604 O WAT 202 15.231 16.390 1.183 1.00 0.00
ATOM 605 H1 WAT 202 15.783 16.704 0.437 1.00 0.00
ATOM 606 H2 WAT 202 15.020 15.443 1.056 1.00 0.00
TER
ATOM 607 O WAT 203 5.155 1.267 10.307 1.00 0.00
ATOM 608 H1 WAT 203 6.054 1.555 10.567 1.00 0.00
ATOM 609 H2 WAT 203 4.909 1.691 9.460 1.00 0.00
TER
ATOM 610 O WAT 204 14.558 5.746 1.256 1.00 0.00
ATOM 611 H1 WAT 204 13.868 5.528 0.596 1.00 0.00
ATOM 612 H2 WAT 204 14.761 4.951 1.789 1.00 0.00
TER
ATOM 613 O WAT 205 18.047 5.756 3.500 1.00 0.00
ATOM 614 H1 WAT 205 17.407 6.493 3.565 1.00 0.00
ATOM 615 H2 WAT 205 18.633 5.762 4.284 1.00 0.00
TER
ATOM 616 O WAT 206 15.642 18.388 7.470 1.00 0.00
ATOM 617 H1 WAT 206 14.871 18.625 6.916 1.00 0.00
ATOM 618 H2 WAT 206 15.490 17.515 7.885 1.00 0.00
TER
ATOM 619 O WAT 207 18.572 12.923 6.400 1.00 0.00
ATOM 620 H1 WAT 207 18.281 12.290 5.712 1.00 0.00
ATOM 621 H2 WAT 207 19.178 12.473 7.022 1.00 0.00
TER
ATOM 622 O WAT 208 4.645 6.608 9.306 1.00 0.00
ATOM 623 H1 WAT 208 4.129 5.815 9.051 1.00 0.00
ATOM 624 H2 WAT 208 5.242 6.858 8.572 1.00 0.00
TER
ATOM 625 O WAT 209 8.847 2.418 7.562 1.00 0.00
ATOM 626 H1 WAT 209 9.382 2.915 6.909 1.00 0.00
ATOM 627 H2 WAT 209 9.317 1.597 7.812 1.00 0.00
TER
ATOM 628 O WAT 210 8.334 3.314 15.460 1.00 0.00
ATOM 629 H1 WAT 210 8.726 4.101 15.890 1.00 0.00
ATOM 630 H2 WAT 210 7.763 2.843 16.100 1.00 0.00
TER
ATOM 631 O WAT 211 7.070 4.680 4.705 1.00 0.00
ATOM 632 H1 WAT 211 7.386 5.567 4.971 1.00 0.00
ATOM 633 H2 WAT 211 6.315 4.773 4.089 1.00 0.00
TER
ATOM 634 O WAT 212 7.008 8.073 14.559 1.00 0.00
ATOM 635 H1 WAT 212 6.315 8.027 15.249 1.00 0.00
ATOM 636 H2 WAT 212 7.888 8.126 14.984 1.00 0.00
TER
ATOM 637 O WAT 213 2.435 7.855 14.482 1.00 0.00
ATOM 638 H1 WAT 213 2.852 7.974 13.605 1.00 0.00
ATOM 639 H2 WAT 213 1.705 7.207 14.411 1.00 0.00
TER
ATOM 640 O WAT 214 1.394 1.728 9.228 1.00 0.00
ATOM 641 H1 WAT 214 0.786 1.521 8.489 1.00 0.00
ATOM 642 H2 WAT 214 2.320 1.628 8.927 1.00 0.00
TER
ATOM 643 O WAT 215 7.104 0.816 2.397 1.00 0.00
ATOM 644 H1 WAT 215 7.868 1.384 2.624 1.00 0.00
ATOM 645 H2 WAT 215 7.263 0.385 1.533 1.00 0.00
TER
ATOM 646 O WAT 216 16.319 10.575 13.671 1.00 0.00
ATOM 647 H1 WAT 216 16.989 10.989 14.252 1.00 0.00
ATOM 648 H2 WAT 216 15.476 10.483 14.159 1.00 0.00
TER
END
wrappers/python/tests/systems/opcbox.pdb 0 → 100644
View file @ 583471a6
CRYST1 18.865 18.478 19.006 90.00 90.00 90.00 P 1 1
ATOM 1 O WAT 1 11.030 1.036 5.502 1.00 0.00
ATOM 2 H1 WAT 1 10.785 1.524 4.822 1.00 0.00
ATOM 3 H2 WAT 1 11.893 0.963 5.402 1.00 0.00
ATOM 4 EPW WAT 1 11.121 1.097 5.387 1.00 0.00
TER
ATOM 5 O WAT 2 10.839 7.952 10.173 1.00 0.00
ATOM 6 H1 WAT 2 10.315 8.548 10.536 1.00 0.00
ATOM 7 H2 WAT 2 11.236 7.584 10.857 1.00 0.00
ATOM 8 EPW WAT 2 10.820 7.986 10.328 1.00 0.00
TER
ATOM 9 O WAT 3 0.708 12.092 5.629 1.00 0.00
ATOM 10 H1 WAT 3 0.267 12.210 6.372 1.00 0.00
ATOM 11 H2 WAT 3 0.425 11.317 5.344 1.00 0.00
ATOM 12 EPW WAT 3 0.601 11.995 5.697 1.00 0.00
TER
ATOM 13 O WAT 4 16.983 15.393 3.144 1.00 0.00
ATOM 14 H1 WAT 4 17.684 14.874 3.140 1.00 0.00
ATOM 15 H2 WAT 4 16.396 14.948 2.675 1.00 0.00
ATOM 16 EPW WAT 4 17.000 15.250 3.074 1.00 0.00
TER
ATOM 17 O WAT 5 0.451 5.884 2.136 1.00 0.00
ATOM 18 H1 WAT 5 -0.327 6.046 1.776 1.00 0.00
ATOM 19 H2 WAT 5 0.490 5.013 2.158 1.00 0.00
ATOM 20 EPW WAT 5 0.342 5.779 2.086 1.00 0.00
TER
ATOM 21 O WAT 6 3.590 11.147 0.808 1.00 0.00
ATOM 22 H1 WAT 6 3.198 10.776 0.122 1.00 0.00
ATOM 23 H2 WAT 6 3.510 10.549 1.437 1.00 0.00
ATOM 24 EPW WAT 6 3.520 11.004 0.799 1.00 0.00
TER
ATOM 25 O WAT 7 13.510 9.019 6.849 1.00 0.00
ATOM 26 H1 WAT 7 13.590 9.023 5.980 1.00 0.00
ATOM 27 H2 WAT 7 12.926 8.387 6.998 1.00 0.00
ATOM 28 EPW WAT 7 13.435 8.926 6.743 1.00 0.00
TER
ATOM 29 O WAT 8 3.217 12.788 4.708 1.00 0.00
ATOM 30 H1 WAT 8 3.825 12.618 5.311 1.00 0.00
ATOM 31 H2 WAT 8 2.466 12.648 5.129 1.00 0.00
ATOM 32 EPW WAT 8 3.196 12.742 4.859 1.00 0.00
TER
ATOM 33 O WAT 9 7.499 2.123 4.657 1.00 0.00
ATOM 34 H1 WAT 9 7.429 2.800 4.111 1.00 0.00
ATOM 35 H2 WAT 9 8.240 1.735 4.408 1.00 0.00
ATOM 36 EPW WAT 9 7.598 2.166 4.539 1.00 0.00
TER
ATOM 37 O WAT 10 2.108 15.879 0.785 1.00 0.00
ATOM 38 H1 WAT 10 2.575 15.963 0.053 1.00 0.00
ATOM 39 H2 WAT 10 2.563 15.301 1.254 1.00 0.00
ATOM 40 EPW WAT 10 2.244 15.806 0.746 1.00 0.00
TER
ATOM 41 O WAT 11 0.648 14.827 11.884 1.00 0.00
ATOM 42 H1 WAT 11 0.777 14.547 12.700 1.00 0.00
ATOM 43 H2 WAT 11 0.038 14.286 11.575 1.00 0.00
ATOM 44 EPW WAT 11 0.577 14.706 11.959 1.00 0.00
TER
ATOM 45 O WAT 12 7.222 12.352 16.951 1.00 0.00
ATOM 46 H1 WAT 12 6.986 12.349 17.791 1.00 0.00
ATOM 47 H2 WAT 12 6.474 12.204 16.527 1.00 0.00
ATOM 48 EPW WAT 12 7.076 12.329 17.012 1.00 0.00
TER
ATOM 49 O WAT 13 2.094 9.348 6.086 1.00 0.00
ATOM 50 H1 WAT 13 1.632 8.956 5.459 1.00 0.00
ATOM 51 H2 WAT 13 2.794 8.835 6.178 1.00 0.00
ATOM 52 EPW WAT 13 2.129 9.215 6.007 1.00 0.00
TER
ATOM 53 O WAT 14 6.602 4.958 11.433 1.00 0.00
ATOM 54 H1 WAT 14 7.280 4.976 10.884 1.00 0.00
ATOM 55 H2 WAT 14 6.557 4.122 11.678 1.00 0.00
ATOM 56 EPW WAT 14 6.695 4.837 11.388 1.00 0.00
TER
ATOM 57 O WAT 15 7.204 15.544 14.214 1.00 0.00
ATOM 58 H1 WAT 15 7.342 16.304 13.807 1.00 0.00
ATOM 59 H2 WAT 15 7.995 15.179 14.241 1.00 0.00
ATOM 60 EPW WAT 15 7.341 15.603 14.158 1.00 0.00
TER
ATOM 61 O WAT 16 4.095 7.448 6.109 1.00 0.00
ATOM 62 H1 WAT 16 4.912 7.261 6.352 1.00 0.00
ATOM 63 H2 WAT 16 3.618 6.834 6.505 1.00 0.00
ATOM 64 EPW WAT 16 4.145 7.330 6.204 1.00 0.00
TER
ATOM 65 O WAT 17 8.299 13.429 8.719 1.00 0.00
ATOM 66 H1 WAT 17 8.647 12.630 8.749 1.00 0.00
ATOM 67 H2 WAT 17 8.964 13.933 8.464 1.00 0.00
ATOM 68 EPW WAT 17 8.449 13.385 8.686 1.00 0.00
TER
ATOM 69 O WAT 18 8.356 12.878 4.930 1.00 0.00
ATOM 70 H1 WAT 18 8.687 12.234 5.416 1.00 0.00
ATOM 71 H2 WAT 18 8.596 12.667 4.119 1.00 0.00
ATOM 72 EPW WAT 18 8.440 12.752 4.882 1.00 0.00
TER
ATOM 73 O WAT 19 10.324 7.009 16.269 1.00 0.00
ATOM 74 H1 WAT 19 9.476 6.910 16.091 1.00 0.00
ATOM 75 H2 WAT 19 10.353 7.754 16.723 1.00 0.00
ATOM 76 EPW WAT 19 10.203 7.105 16.310 1.00 0.00
TER
ATOM 77 O WAT 20 4.692 2.542 5.375 1.00 0.00
ATOM 78 H1 WAT 20 4.396 3.043 4.725 1.00 0.00
ATOM 79 H2 WAT 20 5.559 2.620 5.318 1.00 0.00
ATOM 80 EPW WAT 20 4.776 2.628 5.271 1.00 0.00
TER
ATOM 81 O WAT 21 14.882 -0.031 15.383 1.00 0.00
ATOM 82 H1 WAT 21 14.724 0.738 15.001 1.00 0.00
ATOM 83 H2 WAT 21 14.110 -0.251 15.727 1.00 0.00
ATOM 84 EPW WAT 21 14.744 0.050 15.378 1.00 0.00
TER
ATOM 85 O WAT 22 7.671 1.684 7.598 1.00 0.00
ATOM 86 H1 WAT 22 7.744 2.544 7.727 1.00 0.00
ATOM 87 H2 WAT 22 7.633 1.609 6.730 1.00 0.00
ATOM 88 EPW WAT 22 7.676 1.800 7.489 1.00 0.00
TER
ATOM 89 O WAT 23 12.344 4.610 -0.103 1.00 0.00
ATOM 90 H1 WAT 23 11.894 5.291 0.204 1.00 0.00
ATOM 91 H2 WAT 23 12.458 4.106 0.600 1.00 0.00
ATOM 92 EPW WAT 23 12.295 4.636 0.046 1.00 0.00
TER
ATOM 93 O WAT 24 0.550 7.109 9.099 1.00 0.00
ATOM 94 H1 WAT 24 0.294 7.940 9.024 1.00 0.00
ATOM 95 H2 WAT 24 -0.114 6.726 9.516 1.00 0.00
ATOM 96 EPW WAT 24 0.414 7.175 9.150 1.00 0.00
TER
ATOM 97 O WAT 25 0.460 16.819 6.999 1.00 0.00
ATOM 98 H1 WAT 25 -0.132 17.377 6.686 1.00 0.00
ATOM 99 H2 WAT 25 0.886 16.550 6.287 1.00 0.00
ATOM 100 EPW WAT 25 0.436 16.861 6.848 1.00 0.00
TER
ATOM 101 O WAT 26 6.300 14.663 4.479 1.00 0.00
ATOM 102 H1 WAT 26 5.721 14.388 5.071 1.00 0.00
ATOM 103 H2 WAT 26 6.924 14.054 4.504 1.00 0.00
ATOM 104 EPW WAT 26 6.307 14.533 4.570 1.00 0.00
TER
ATOM 105 O WAT 27 12.443 16.951 2.001 1.00 0.00
ATOM 106 H1 WAT 27 13.170 17.423 2.103 1.00 0.00
ATOM 107 H2 WAT 27 12.672 16.157 2.281 1.00 0.00
ATOM 108 EPW WAT 27 12.585 16.904 2.058 1.00 0.00
TER
ATOM 109 O WAT 28 10.611 17.343 3.991 1.00 0.00
ATOM 110 H1 WAT 28 10.825 17.870 4.653 1.00 0.00
ATOM 111 H2 WAT 28 11.378 17.169 3.612 1.00 0.00
ATOM 112 EPW WAT 28 10.756 17.395 4.033 1.00 0.00
TER
ATOM 113 O WAT 29 3.579 1.926 9.590 1.00 0.00
ATOM 114 H1 WAT 29 3.058 1.298 9.282 1.00 0.00
ATOM 115 H2 WAT 29 4.170 1.489 10.061 1.00 0.00
ATOM 116 EPW WAT 29 3.590 1.768 9.614 1.00 0.00
TER
ATOM 117 O WAT 30 6.885 4.059 18.888 1.00 0.00
ATOM 118 H1 WAT 30 7.002 3.605 18.152 1.00 0.00
ATOM 119 H2 WAT 30 7.173 4.857 18.685 1.00 0.00
ATOM 120 EPW WAT 30 6.945 4.110 18.749 1.00 0.00
TER
ATOM 121 O WAT 31 2.005 15.489 4.930 1.00 0.00
ATOM 122 H1 WAT 31 2.661 14.914 4.945 1.00 0.00
ATOM 123 H2 WAT 31 2.394 16.238 4.709 1.00 0.00
ATOM 124 EPW WAT 31 2.160 15.514 4.900 1.00 0.00
TER
ATOM 125 O WAT 32 17.738 4.583 6.192 1.00 0.00
ATOM 126 H1 WAT 32 17.392 5.261 6.618 1.00 0.00
ATOM 127 H2 WAT 32 17.102 3.985 6.208 1.00 0.00
ATOM 128 EPW WAT 32 17.593 4.595 6.257 1.00 0.00
TER
ATOM 129 O WAT 33 13.050 17.353 12.296 1.00 0.00
ATOM 130 H1 WAT 33 13.794 17.809 12.286 1.00 0.00
ATOM 131 H2 WAT 33 12.929 17.139 11.459 1.00 0.00
ATOM 132 EPW WAT 33 13.142 17.389 12.171 1.00 0.00
TER
ATOM 133 O WAT 34 2.618 3.656 17.872 1.00 0.00
ATOM 134 H1 WAT 34 1.840 3.266 17.800 1.00 0.00
ATOM 135 H2 WAT 34 3.109 3.244 17.281 1.00 0.00
ATOM 136 EPW WAT 34 2.575 3.537 17.774 1.00 0.00
TER
ATOM 137 O WAT 35 2.823 13.976 8.430 1.00 0.00
ATOM 138 H1 WAT 35 3.246 13.620 7.756 1.00 0.00
ATOM 139 H2 WAT 35 3.147 13.554 9.122 1.00 0.00
ATOM 140 EPW WAT 35 2.933 13.861 8.433 1.00 0.00
TER
ATOM 141 O WAT 36 6.054 16.828 7.726 1.00 0.00
ATOM 142 H1 WAT 36 6.898 16.932 7.531 1.00 0.00
ATOM 143 H2 WAT 36 5.757 17.646 7.794 1.00 0.00
ATOM 144 EPW WAT 36 6.135 16.964 7.707 1.00 0.00
TER
ATOM 145 O WAT 37 9.267 1.299 17.040 1.00 0.00
ATOM 146 H1 WAT 37 9.445 0.490 16.765 1.00 0.00
ATOM 147 H2 WAT 37 9.124 1.740 16.301 1.00 0.00
ATOM 148 EPW WAT 37 9.272 1.245 16.890 1.00 0.00
TER
ATOM 149 O WAT 38 9.861 6.225 5.813 1.00 0.00
ATOM 150 H1 WAT 38 10.148 5.993 5.023 1.00 0.00
ATOM 151 H2 WAT 38 10.593 6.304 6.282 1.00 0.00
ATOM 152 EPW WAT 38 10.011 6.202 5.766 1.00 0.00
TER
ATOM 153 O WAT 39 10.583 6.564 0.934 1.00 0.00
ATOM 154 H1 WAT 39 10.864 7.352 1.183 1.00 0.00
ATOM 155 H2 WAT 39 9.807 6.729 0.571 1.00 0.00
ATOM 156 EPW WAT 39 10.510 6.705 0.917 1.00 0.00
TER
ATOM 157 O WAT 40 14.624 18.538 2.401 1.00 0.00
ATOM 158 H1 WAT 40 15.289 18.390 1.856 1.00 0.00
ATOM 159 H2 WAT 40 14.984 18.455 3.191 1.00 0.00
ATOM 160 EPW WAT 40 14.776 18.504 2.437 1.00 0.00
TER
ATOM 161 O WAT 41 5.052 18.047 13.466 1.00 0.00
ATOM 162 H1 WAT 41 5.344 17.980 14.286 1.00 0.00
ATOM 163 H2 WAT 41 4.426 17.442 13.421 1.00 0.00
ATOM 164 EPW WAT 41 5.003 17.948 13.581 1.00 0.00
TER
ATOM 165 O WAT 42 17.413 2.906 11.561 1.00 0.00
ATOM 166 H1 WAT 42 18.170 2.978 11.133 1.00 0.00
ATOM 167 H2 WAT 42 17.476 2.133 11.960 1.00 0.00
ATOM 168 EPW WAT 42 17.534 2.803 11.556 1.00 0.00
TER
ATOM 169 O WAT 43 -0.034 4.204 15.458 1.00 0.00
ATOM 170 H1 WAT 43 -0.038 4.791 16.104 1.00 0.00
ATOM 171 H2 WAT 43 0.560 4.516 14.901 1.00 0.00
ATOM 172 EPW WAT 43 0.053 4.337 15.471 1.00 0.00
TER
ATOM 173 O WAT 44 12.304 14.538 16.000 1.00 0.00
ATOM 174 H1 WAT 44 12.270 14.920 16.784 1.00 0.00
ATOM 175 H2 WAT 44 13.158 14.496 15.829 1.00 0.00
ATOM 176 EPW WAT 44 12.425 14.588 16.091 1.00 0.00
TER
ATOM 177 O WAT 45 9.442 14.735 0.750 1.00 0.00
ATOM 178 H1 WAT 45 9.261 15.280 1.407 1.00 0.00
ATOM 179 H2 WAT 45 10.208 15.025 0.449 1.00 0.00
ATOM 180 EPW WAT 45 9.528 14.859 0.803 1.00 0.00
TER
ATOM 181 O WAT 46 12.949 2.631 1.804 1.00 0.00
ATOM 182 H1 WAT 46 13.489 1.949 1.880 1.00 0.00
ATOM 183 H2 WAT 46 13.011 3.029 2.578 1.00 0.00
ATOM 184 EPW WAT 46 13.038 2.589 1.930 1.00 0.00
TER
ATOM 185 O WAT 47 0.903 3.799 4.373 1.00 0.00
ATOM 186 H1 WAT 47 0.789 2.935 4.404 1.00 0.00
ATOM 187 H2 WAT 47 0.428 4.093 5.043 1.00 0.00
ATOM 188 EPW WAT 47 0.816 3.715 4.476 1.00 0.00
TER
ATOM 189 O WAT 48 3.045 16.209 12.588 1.00 0.00
ATOM 190 H1 WAT 48 2.347 15.701 12.714 1.00 0.00
ATOM 191 H2 WAT 48 3.305 16.004 11.780 1.00 0.00
ATOM 192 EPW WAT 48 2.980 16.104 12.487 1.00 0.00
TER
ATOM 193 O WAT 49 10.207 5.007 3.118 1.00 0.00
ATOM 194 H1 WAT 49 9.699 4.345 2.864 1.00 0.00
ATOM 195 H2 WAT 49 10.259 5.511 2.408 1.00 0.00
ATOM 196 EPW WAT 49 10.140 4.984 2.976 1.00 0.00
TER
ATOM 197 O WAT 50 10.756 17.702 13.498 1.00 0.00
ATOM 198 H1 WAT 50 11.524 17.622 13.092 1.00 0.00
ATOM 199 H2 WAT 50 10.173 17.581 12.860 1.00 0.00
ATOM 200 EPW WAT 50 10.783 17.672 13.344 1.00 0.00
TER
ATOM 201 O WAT 51 10.207 1.948 3.009 1.00 0.00
ATOM 202 H1 WAT 51 9.752 1.546 2.383 1.00 0.00
ATOM 203 H2 WAT 51 10.980 2.103 2.634 1.00 0.00
ATOM 204 EPW WAT 51 10.254 1.912 2.861 1.00 0.00
TER
ATOM 205 O WAT 52 17.033 18.305 6.399 1.00 0.00
ATOM 206 H1 WAT 52 16.578 19.022 6.600 1.00 0.00
ATOM 207 H2 WAT 52 16.419 17.734 6.157 1.00 0.00
ATOM 208 EPW WAT 52 16.875 18.327 6.393 1.00 0.00
TER
ATOM 209 O WAT 53 8.805 4.315 7.531 1.00 0.00
ATOM 210 H1 WAT 53 8.879 4.883 6.873 1.00 0.00
ATOM 211 H2 WAT 53 8.926 4.807 8.241 1.00 0.00
ATOM 212 EPW WAT 53 8.833 4.472 7.539 1.00 0.00
TER
ATOM 213 O WAT 54 14.030 14.150 5.943 1.00 0.00
ATOM 214 H1 WAT 54 14.731 13.668 6.132 1.00 0.00
ATOM 215 H2 WAT 54 13.370 13.581 5.988 1.00 0.00
ATOM 216 EPW WAT 54 14.036 13.995 5.977 1.00 0.00
TER
ATOM 217 O WAT 55 4.406 15.060 15.155 1.00 0.00
ATOM 218 H1 WAT 55 5.247 15.123 14.933 1.00 0.00
ATOM 219 H2 WAT 55 4.369 15.457 15.931 1.00 0.00
ATOM 220 EPW WAT 55 4.525 15.128 15.237 1.00 0.00
TER
ATOM 221 O WAT 56 3.413 0.138 5.879 1.00 0.00
ATOM 222 H1 WAT 56 3.949 0.826 5.869 1.00 0.00
ATOM 223 H2 WAT 56 3.416 -0.136 5.051 1.00 0.00
ATOM 224 EPW WAT 56 3.492 0.199 5.755 1.00 0.00
TER
ATOM 225 O WAT 57 6.369 10.571 9.904 1.00 0.00
ATOM 226 H1 WAT 57 6.541 10.361 10.733 1.00 0.00
ATOM 227 H2 WAT 57 5.714 10.037 9.688 1.00 0.00
ATOM 228 EPW WAT 57 6.298 10.461 9.995 1.00 0.00
TER
ATOM 229 O WAT 58 12.597 4.485 13.419 1.00 0.00
ATOM 230 H1 WAT 58 12.502 4.804 14.225 1.00 0.00
ATOM 231 H2 WAT 58 12.004 3.846 13.381 1.00 0.00
ATOM 232 EPW WAT 58 12.495 4.437 13.533 1.00 0.00
TER
ATOM 233 O WAT 59 7.119 10.509 12.494 1.00 0.00
ATOM 234 H1 WAT 59 7.172 11.356 12.696 1.00 0.00
ATOM 235 H2 WAT 59 6.834 10.139 13.231 1.00 0.00
ATOM 236 EPW WAT 59 7.085 10.579 12.632 1.00 0.00
TER
ATOM 237 O WAT 60 13.296 11.204 11.624 1.00 0.00
ATOM 238 H1 WAT 60 12.782 10.792 12.195 1.00 0.00
ATOM 239 H2 WAT 60 13.170 12.048 11.805 1.00 0.00
ATOM 240 EPW WAT 60 13.202 11.268 11.735 1.00 0.00
TER
ATOM 241 O WAT 61 13.853 0.429 6.255 1.00 0.00
ATOM 242 H1 WAT 61 13.902 0.111 7.066 1.00 0.00
ATOM 243 H2 WAT 61 14.176 -0.215 5.762 1.00 0.00
ATOM 244 EPW WAT 61 13.908 0.287 6.302 1.00 0.00
TER
ATOM 245 O WAT 62 -0.060 14.880 18.705 1.00 0.00
ATOM 246 H1 WAT 62 0.696 15.229 18.963 1.00 0.00
ATOM 247 H2 WAT 62 0.117 14.027 18.648 1.00 0.00
ATOM 248 EPW WAT 62 0.078 14.805 18.735 1.00 0.00
TER
ATOM 249 O WAT 63 16.317 4.665 14.563 1.00 0.00
ATOM 250 H1 WAT 63 17.089 4.440 14.900 1.00 0.00
ATOM 251 H2 WAT 63 15.842 4.882 15.263 1.00 0.00
ATOM 252 EPW WAT 63 16.361 4.664 14.716 1.00 0.00
TER
ATOM 253 O WAT 64 3.861 3.948 7.533 1.00 0.00
ATOM 254 H1 WAT 64 4.133 3.518 6.825 1.00 0.00
ATOM 255 H2 WAT 64 3.685 3.312 8.104 1.00 0.00
ATOM 256 EPW WAT 64 3.875 3.791 7.513 1.00 0.00
TER
ATOM 257 O WAT 65 16.549 11.643 1.751 1.00 0.00
ATOM 258 H1 WAT 65 16.668 11.356 2.566 1.00 0.00
ATOM 259 H2 WAT 65 17.356 11.664 1.421 1.00 0.00
ATOM 260 EPW WAT 65 16.685 11.604 1.823 1.00 0.00
TER
ATOM 261 O WAT 66 3.685 11.375 7.082 1.00 0.00
ATOM 262 H1 WAT 66 4.536 11.295 6.909 1.00 0.00
ATOM 263 H2 WAT 66 3.328 10.693 6.670 1.00 0.00
ATOM 264 EPW WAT 66 3.758 11.262 6.995 1.00 0.00
TER
ATOM 265 O WAT 67 2.452 18.100 8.319 1.00 0.00
ATOM 266 H1 WAT 67 1.779 17.602 8.074 1.00 0.00
ATOM 267 H2 WAT 67 2.855 18.285 7.568 1.00 0.00
ATOM 268 EPW WAT 67 2.412 18.054 8.172 1.00 0.00
TER
ATOM 269 O WAT 68 2.002 5.050 10.615 1.00 0.00
ATOM 270 H1 WAT 68 2.845 5.270 10.572 1.00 0.00
ATOM 271 H2 WAT 68 1.613 5.623 10.084 1.00 0.00
ATOM 272 EPW WAT 68 2.069 5.167 10.530 1.00 0.00
TER
ATOM 273 O WAT 69 18.783 16.152 16.005 1.00 0.00
ATOM 274 H1 WAT 69 18.101 16.462 15.558 1.00 0.00
ATOM 275 H2 WAT 69 18.414 15.694 16.650 1.00 0.00
ATOM 276 EPW WAT 69 18.627 16.130 16.034 1.00 0.00
TER
ATOM 277 O WAT 70 14.444 8.180 1.336 1.00 0.00
ATOM 278 H1 WAT 70 14.224 8.911 0.914 1.00 0.00
ATOM 279 H2 WAT 70 13.996 8.231 2.083 1.00 0.00
ATOM 280 EPW WAT 70 14.345 8.295 1.384 1.00 0.00
TER
ATOM 281 O WAT 71 6.053 11.382 5.317 1.00 0.00
ATOM 282 H1 WAT 71 6.766 11.877 5.407 1.00 0.00
ATOM 283 H2 WAT 71 6.275 10.815 4.691 1.00 0.00
ATOM 284 EPW WAT 71 6.191 11.371 5.238 1.00 0.00
TER
ATOM 285 O WAT 72 18.631 3.041 0.789 1.00 0.00
ATOM 286 H1 WAT 72 17.969 2.473 0.812 1.00 0.00
ATOM 287 H2 WAT 72 18.438 3.553 0.109 1.00 0.00
ATOM 288 EPW WAT 72 18.505 3.033 0.692 1.00 0.00
TER
ATOM 289 O WAT 73 0.209 13.025 8.637 1.00 0.00
ATOM 290 H1 WAT 73 -0.458 13.513 8.913 1.00 0.00
ATOM 291 H2 WAT 73 0.889 13.570 8.666 1.00 0.00
ATOM 292 EPW WAT 73 0.211 13.177 8.682 1.00 0.00
TER
ATOM 293 O WAT 74 7.856 6.735 18.733 1.00 0.00
ATOM 294 H1 WAT 74 7.372 7.312 19.175 1.00 0.00
ATOM 295 H2 WAT 74 7.828 7.030 17.912 1.00 0.00
ATOM 296 EPW WAT 74 7.780 6.864 18.677 1.00 0.00
TER
ATOM 297 O WAT 75 18.954 7.419 13.345 1.00 0.00
ATOM 298 H1 WAT 75 19.169 6.619 13.069 1.00 0.00
ATOM 299 H2 WAT 75 18.104 7.479 13.156 1.00 0.00
ATOM 300 EPW WAT 75 18.860 7.310 13.276 1.00 0.00
TER
ATOM 301 O WAT 76 0.275 9.709 3.740 1.00 0.00
ATOM 302 H1 WAT 76 0.090 8.870 3.892 1.00 0.00
ATOM 303 H2 WAT 76 0.934 9.673 3.170 1.00 0.00
ATOM 304 EPW WAT 76 0.345 9.580 3.678 1.00 0.00
TER
ATOM 305 O WAT 77 16.633 2.599 3.068 1.00 0.00
ATOM 306 H1 WAT 77 17.379 2.192 3.267 1.00 0.00
ATOM 307 H2 WAT 77 16.896 3.314 2.643 1.00 0.00
ATOM 308 EPW WAT 77 16.782 2.645 3.035 1.00 0.00
TER
ATOM 309 O WAT 78 10.576 15.085 7.644 1.00 0.00
ATOM 310 H1 WAT 78 10.053 15.719 7.351 1.00 0.00
ATOM 311 H2 WAT 78 10.886 14.721 6.915 1.00 0.00
ATOM 312 EPW WAT 78 10.544 15.125 7.493 1.00 0.00
TER
ATOM 313 O WAT 79 0.447 13.873 3.315 1.00 0.00
ATOM 314 H1 WAT 79 0.999 14.442 3.679 1.00 0.00
ATOM 315 H2 WAT 79 0.215 13.358 3.980 1.00 0.00
ATOM 316 EPW WAT 79 0.494 13.881 3.467 1.00 0.00
TER
ATOM 317 O WAT 80 4.651 12.873 10.404 1.00 0.00
ATOM 318 H1 WAT 80 5.118 13.162 11.082 1.00 0.00
ATOM 319 H2 WAT 80 5.223 12.395 9.950 1.00 0.00
ATOM 320 EPW WAT 80 4.805 12.845 10.437 1.00 0.00
TER
ATOM 321 O WAT 81 13.087 4.887 8.141 1.00 0.00
ATOM 322 H1 WAT 81 13.431 5.039 8.928 1.00 0.00
ATOM 323 H2 WAT 81 12.634 4.149 8.254 1.00 0.00
ATOM 324 EPW WAT 81 13.071 4.800 8.274 1.00 0.00
TER
ATOM 325 O WAT 82 0.277 12.322 0.943 1.00 0.00
ATOM 326 H1 WAT 82 1.033 11.890 1.001 1.00 0.00
ATOM 327 H2 WAT 82 0.292 12.854 1.634 1.00 0.00
ATOM 328 EPW WAT 82 0.391 12.337 1.054 1.00 0.00
TER
ATOM 329 O WAT 83 1.217 10.543 8.948 1.00 0.00
ATOM 330 H1 WAT 83 1.648 10.414 8.201 1.00 0.00
ATOM 331 H2 WAT 83 1.012 11.391 8.922 1.00 0.00
ATOM 332 EPW WAT 83 1.250 10.649 8.834 1.00 0.00
TER
ATOM 333 O WAT 84 7.563 4.107 2.598 1.00 0.00
ATOM 334 H1 WAT 84 7.561 3.990 1.733 1.00 0.00
ATOM 335 H2 WAT 84 7.382 4.955 2.690 1.00 0.00
ATOM 336 EPW WAT 84 7.536 4.215 2.484 1.00 0.00
TER
ATOM 337 O WAT 85 16.617 16.534 14.095 1.00 0.00
ATOM 338 H1 WAT 85 15.946 17.048 14.313 1.00 0.00
ATOM 339 H2 WAT 85 16.680 16.634 13.231 1.00 0.00
ATOM 340 EPW WAT 85 16.527 16.625 14.000 1.00 0.00
TER
ATOM 341 O WAT 86 5.301 14.059 7.230 1.00 0.00
ATOM 342 H1 WAT 86 5.427 14.902 7.417 1.00 0.00
ATOM 343 H2 WAT 86 5.969 13.660 7.626 1.00 0.00
ATOM 344 EPW WAT 86 5.419 14.125 7.316 1.00 0.00
TER
ATOM 345 O WAT 87 3.431 7.542 17.092 1.00 0.00
ATOM 346 H1 WAT 87 2.895 7.036 17.560 1.00 0.00
ATOM 347 H2 WAT 87 3.451 7.152 16.312 1.00 0.00
ATOM 348 EPW WAT 87 3.354 7.409 17.046 1.00 0.00
TER
ATOM 349 O WAT 88 3.916 6.939 2.232 1.00 0.00
ATOM 350 H1 WAT 88 3.788 6.491 2.970 1.00 0.00
ATOM 351 H2 WAT 88 3.334 6.597 1.680 1.00 0.00
ATOM 352 EPW WAT 88 3.811 6.822 2.260 1.00 0.00
TER
ATOM 353 O WAT 89 4.083 8.769 8.831 1.00 0.00
ATOM 354 H1 WAT 89 3.302 8.710 8.448 1.00 0.00
ATOM 355 H2 WAT 89 4.155 8.017 9.268 1.00 0.00
ATOM 356 EPW WAT 89 3.978 8.650 8.839 1.00 0.00
TER
ATOM 357 O WAT 90 4.513 8.506 12.299 1.00 0.00
ATOM 358 H1 WAT 90 4.538 7.831 11.748 1.00 0.00
ATOM 359 H2 WAT 90 3.867 9.002 11.987 1.00 0.00
ATOM 360 EPW WAT 90 4.422 8.479 12.172 1.00 0.00
TER
ATOM 361 O WAT 91 14.408 6.219 10.695 1.00 0.00
ATOM 362 H1 WAT 91 13.746 6.547 11.158 1.00 0.00
ATOM 363 H2 WAT 91 14.595 6.853 10.126 1.00 0.00
ATOM 364 EPW WAT 91 14.338 6.361 10.679 1.00 0.00
TER
ATOM 365 O WAT 92 8.613 17.283 11.691 1.00 0.00
ATOM 366 H1 WAT 92 8.336 16.642 11.168 1.00 0.00
ATOM 367 H2 WAT 92 8.405 18.009 11.253 1.00 0.00
ATOM 368 EPW WAT 92 8.542 17.296 11.549 1.00 0.00
TER
ATOM 369 O WAT 93 11.053 2.125 14.124 1.00 0.00
ATOM 370 H1 WAT 93 11.202 1.300 13.881 1.00 0.00
ATOM 371 H2 WAT 93 11.432 2.180 14.908 1.00 0.00
ATOM 372 EPW WAT 93 11.131 2.011 14.204 1.00 0.00
TER
ATOM 373 O WAT 94 12.601 4.188 4.206 1.00 0.00
ATOM 374 H1 WAT 94 13.091 4.905 4.129 1.00 0.00
ATOM 375 H2 WAT 94 11.811 4.449 3.943 1.00 0.00
ATOM 376 EPW WAT 94 12.557 4.332 4.156 1.00 0.00
TER
ATOM 377 O WAT 95 2.312 9.861 17.858 1.00 0.00
ATOM 378 H1 WAT 95 2.275 10.362 17.144 1.00 0.00
ATOM 379 H2 WAT 95 2.643 9.109 17.563 1.00 0.00
ATOM 380 EPW WAT 95 2.355 9.823 17.709 1.00 0.00
TER
ATOM 381 O WAT 96 13.915 12.066 16.116 1.00 0.00
ATOM 382 H1 WAT 96 14.399 12.784 16.214 1.00 0.00
ATOM 383 H2 WAT 96 14.309 11.639 15.465 1.00 0.00
ATOM 384 EPW WAT 96 14.045 12.109 16.034 1.00 0.00
TER
ATOM 385 O WAT 97 8.211 14.911 17.293 1.00 0.00
ATOM 386 H1 WAT 97 8.565 14.733 18.070 1.00 0.00
ATOM 387 H2 WAT 97 7.775 14.182 17.094 1.00 0.00
ATOM 388 EPW WAT 97 8.199 14.777 17.379 1.00 0.00
TER
ATOM 389 O WAT 98 9.183 5.658 9.931 1.00 0.00
ATOM 390 H1 WAT 98 9.663 6.357 10.139 1.00 0.00
ATOM 391 H2 WAT 98 9.556 5.011 10.382 1.00 0.00
ATOM 392 EPW WAT 98 9.309 5.666 10.028 1.00 0.00
TER
ATOM 393 O WAT 99 11.372 8.827 2.205 1.00 0.00
ATOM 394 H1 WAT 99 11.364 9.549 1.715 1.00 0.00
ATOM 395 H2 WAT 99 10.733 8.962 2.782 1.00 0.00
ATOM 396 EPW WAT 99 11.277 8.954 2.218 1.00 0.00
TER
ATOM 397 O WAT 100 16.344 12.697 6.186 1.00 0.00
ATOM 398 H1 WAT 100 16.700 12.347 6.901 1.00 0.00
ATOM 399 H2 WAT 100 16.336 12.036 5.616 1.00 0.00
ATOM 400 EPW WAT 100 16.396 12.547 6.207 1.00 0.00
TER
ATOM 401 O WAT 101 12.389 15.763 10.030 1.00 0.00
ATOM 402 H1 WAT 101 11.786 15.467 9.473 1.00 0.00
ATOM 403 H2 WAT 101 12.934 16.215 9.521 1.00 0.00
ATOM 404 EPW WAT 101 12.380 15.786 9.872 1.00 0.00
TER
ATOM 405 O WAT 102 12.402 12.614 9.430 1.00 0.00
ATOM 406 H1 WAT 102 11.605 12.838 9.704 1.00 0.00
ATOM 407 H2 WAT 102 12.660 12.020 10.015 1.00 0.00
ATOM 408 EPW WAT 102 12.322 12.559 9.557 1.00 0.00
TER
ATOM 409 O WAT 103 6.294 17.426 3.878 1.00 0.00
ATOM 410 H1 WAT 103 6.147 16.650 4.249 1.00 0.00
ATOM 411 H2 WAT 103 6.983 17.279 3.363 1.00 0.00
ATOM 412 EPW WAT 103 6.374 17.289 3.857 1.00 0.00
TER
ATOM 413 O WAT 104 5.965 1.169 1.866 1.00 0.00
ATOM 414 H1 WAT 104 6.062 1.062 2.727 1.00 0.00
ATOM 415 H2 WAT 104 5.257 1.675 1.801 1.00 0.00
ATOM 416 EPW WAT 104 5.875 1.228 1.984 1.00 0.00
TER
ATOM 417 O WAT 105 8.586 16.942 2.280 1.00 0.00
ATOM 418 H1 WAT 105 9.208 17.105 2.870 1.00 0.00
ATOM 419 H2 WAT 105 8.622 17.633 1.748 1.00 0.00
ATOM 420 EPW WAT 105 8.683 17.068 2.289 1.00 0.00
TER
ATOM 421 O WAT 106 15.662 10.612 14.276 1.00 0.00
ATOM 422 H1 WAT 106 15.717 10.737 13.414 1.00 0.00
ATOM 423 H2 WAT 106 16.415 10.932 14.578 1.00 0.00
ATOM 424 EPW WAT 106 15.781 10.677 14.193 1.00 0.00
TER
ATOM 425 O WAT 107 11.853 15.961 18.553 1.00 0.00
ATOM 426 H1 WAT 107 12.017 16.244 19.362 1.00 0.00
ATOM 427 H2 WAT 107 12.116 16.622 18.048 1.00 0.00
ATOM 428 EPW WAT 107 11.916 16.101 18.598 1.00 0.00
TER
ATOM 429 O WAT 108 16.694 0.910 17.263 1.00 0.00
ATOM 430 H1 WAT 108 16.057 0.510 16.821 1.00 0.00
ATOM 431 H2 WAT 108 16.720 0.479 18.021 1.00 0.00
ATOM 432 EPW WAT 108 16.604 0.788 17.309 1.00 0.00
TER
ATOM 433 O WAT 109 3.087 9.476 3.109 1.00 0.00
ATOM 434 H1 WAT 109 3.411 8.697 2.887 1.00 0.00
ATOM 435 H2 WAT 109 3.733 9.844 3.564 1.00 0.00
ATOM 436 EPW WAT 109 3.230 9.415 3.143 1.00 0.00
TER
ATOM 437 O WAT 110 11.393 10.418 13.876 1.00 0.00
ATOM 438 H1 WAT 110 11.238 11.028 14.480 1.00 0.00
ATOM 439 H2 WAT 110 11.927 9.860 14.282 1.00 0.00
ATOM 440 EPW WAT 110 11.449 10.426 14.025 1.00 0.00
TER
ATOM 441 O WAT 111 0.084 1.137 4.077 1.00 0.00
ATOM 442 H1 WAT 111 0.213 0.429 3.585 1.00 0.00
ATOM 443 H2 WAT 111 -0.283 0.819 4.802 1.00 0.00
ATOM 444 EPW WAT 111 0.049 0.985 4.112 1.00 0.00
TER
ATOM 445 O WAT 112 9.777 8.818 4.534 1.00 0.00
ATOM 446 H1 WAT 112 9.836 9.468 5.113 1.00 0.00
ATOM 447 H2 WAT 112 9.588 8.122 5.025 1.00 0.00
ATOM 448 EPW WAT 112 9.758 8.811 4.692 1.00 0.00
TER
ATOM 449 O WAT 113 15.003 13.147 10.403 1.00 0.00
ATOM 450 H1 WAT 113 14.524 13.445 9.737 1.00 0.00
ATOM 451 H2 WAT 113 14.647 12.371 10.581 1.00 0.00
ATOM 452 EPW WAT 113 14.880 13.076 10.331 1.00 0.00
TER
ATOM 453 O WAT 114 4.273 3.335 1.046 1.00 0.00
ATOM 454 H1 WAT 114 3.762 3.388 0.340 1.00 0.00
ATOM 455 H2 WAT 114 5.057 3.575 0.750 1.00 0.00
ATOM 456 EPW WAT 114 4.313 3.378 0.898 1.00 0.00
TER
ATOM 457 O WAT 115 9.000 10.865 8.965 1.00 0.00
ATOM 458 H1 WAT 115 8.153 10.671 9.046 1.00 0.00
ATOM 459 H2 WAT 115 9.324 10.700 9.758 1.00 0.00
ATOM 460 EPW WAT 115 8.922 10.812 9.094 1.00 0.00
TER
ATOM 461 O WAT 116 5.752 17.595 -0.149 1.00 0.00
ATOM 462 H1 WAT 116 6.191 16.898 0.139 1.00 0.00
ATOM 463 H2 WAT 116 5.959 18.219 0.424 1.00 0.00
ATOM 464 EPW WAT 116 5.848 17.584 -0.022 1.00 0.00
TER
ATOM 465 O WAT 117 2.848 10.558 11.281 1.00 0.00
ATOM 466 H1 WAT 117 3.570 11.046 11.244 1.00 0.00
ATOM 467 H2 WAT 117 2.578 10.528 10.452 1.00 0.00
ATOM 468 EPW WAT 117 2.915 10.626 11.153 1.00 0.00
TER
ATOM 469 O WAT 118 6.078 5.729 8.016 1.00 0.00
ATOM 470 H1 WAT 118 6.924 5.539 8.114 1.00 0.00
ATOM 471 H2 WAT 118 5.708 4.952 7.878 1.00 0.00
ATOM 472 EPW WAT 118 6.148 5.586 8.010 1.00 0.00
TER
ATOM 473 O WAT 119 18.695 17.313 2.343 1.00 0.00
ATOM 474 H1 WAT 119 19.389 16.846 2.095 1.00 0.00
ATOM 475 H2 WAT 119 18.156 16.715 2.680 1.00 0.00
ATOM 476 EPW WAT 119 18.718 17.155 2.356 1.00 0.00
TER
ATOM 477 O WAT 120 0.899 7.067 4.671 1.00 0.00
ATOM 478 H1 WAT 120 1.388 6.775 5.332 1.00 0.00
ATOM 479 H2 WAT 120 1.028 6.474 4.044 1.00 0.00
ATOM 480 EPW WAT 120 0.990 6.936 4.676 1.00 0.00
TER
ATOM 481 O WAT 121 15.934 10.089 11.522 1.00 0.00
ATOM 482 H1 WAT 121 15.927 9.313 11.920 1.00 0.00
ATOM 483 H2 WAT 121 15.093 10.323 11.515 1.00 0.00
ATOM 484 EPW WAT 121 15.809 10.009 11.580 1.00 0.00
TER
ATOM 485 O WAT 122 5.424 8.501 0.157 1.00 0.00
ATOM 486 H1 WAT 122 4.814 8.096 0.631 1.00 0.00
ATOM 487 H2 WAT 122 5.038 8.619 -0.616 1.00 0.00
ATOM 488 EPW WAT 122 5.277 8.458 0.113 1.00 0.00
TER
ATOM 489 O WAT 123 2.243 11.610 15.559 1.00 0.00
ATOM 490 H1 WAT 123 1.822 11.092 14.998 1.00 0.00
ATOM 491 H2 WAT 123 1.891 12.396 15.416 1.00 0.00
ATOM 492 EPW WAT 123 2.129 11.650 15.455 1.00 0.00
TER
ATOM 493 O WAT 124 17.190 10.160 8.959 1.00 0.00
ATOM 494 H1 WAT 124 16.904 10.561 9.679 1.00 0.00
ATOM 495 H2 WAT 124 18.050 10.098 9.086 1.00 0.00
ATOM 496 EPW WAT 124 17.275 10.210 9.084 1.00 0.00
TER
ATOM 497 O WAT 125 6.879 6.962 2.867 1.00 0.00
ATOM 498 H1 WAT 125 7.151 7.788 2.934 1.00 0.00
ATOM 499 H2 WAT 125 6.016 7.037 2.771 1.00 0.00
ATOM 500 EPW WAT 125 6.792 7.095 2.862 1.00 0.00
TER
ATOM 501 O WAT 126 14.852 4.084 17.499 1.00 0.00
ATOM 502 H1 WAT 126 14.327 4.543 18.023 1.00 0.00
ATOM 503 H2 WAT 126 14.491 3.289 17.493 1.00 0.00
ATOM 504 EPW WAT 126 14.721 4.034 17.575 1.00 0.00
TER
ATOM 505 O WAT 127 0.359 2.932 9.403 1.00 0.00
ATOM 506 H1 WAT 127 0.403 3.276 8.602 1.00 0.00
ATOM 507 H2 WAT 127 1.114 3.169 9.770 1.00 0.00
ATOM 508 EPW WAT 127 0.477 3.018 9.339 1.00 0.00
TER
ATOM 509 O WAT 128 18.321 15.793 9.488 1.00 0.00
ATOM 510 H1 WAT 128 18.611 16.050 8.707 1.00 0.00
ATOM 511 H2 WAT 128 19.016 15.889 10.007 1.00 0.00
ATOM 512 EPW WAT 128 18.467 15.845 9.449 1.00 0.00
TER
ATOM 513 O WAT 129 13.344 7.653 17.575 1.00 0.00
ATOM 514 H1 WAT 129 13.417 7.757 18.438 1.00 0.00
ATOM 515 H2 WAT 129 12.710 8.211 17.354 1.00 0.00
ATOM 516 EPW WAT 129 13.261 7.751 17.670 1.00 0.00
TER
ATOM 517 O WAT 130 15.612 7.972 15.940 1.00 0.00
ATOM 518 H1 WAT 130 15.931 8.758 16.143 1.00 0.00
ATOM 519 H2 WAT 130 15.242 7.702 16.683 1.00 0.00
ATOM 520 EPW WAT 130 15.605 8.048 16.080 1.00 0.00
TER
ATOM 521 O WAT 131 14.926 14.396 1.470 1.00 0.00
ATOM 522 H1 WAT 131 15.260 13.590 1.505 1.00 0.00
ATOM 523 H2 WAT 131 14.171 14.324 1.900 1.00 0.00
ATOM 524 EPW WAT 131 14.864 14.266 1.539 1.00 0.00
TER
ATOM 525 O WAT 132 15.408 6.230 7.129 1.00 0.00
ATOM 526 H1 WAT 132 14.663 5.907 7.447 1.00 0.00
ATOM 527 H2 WAT 132 15.410 7.056 7.409 1.00 0.00
ATOM 528 EPW WAT 132 15.298 6.304 7.217 1.00 0.00
TER
ATOM 529 O WAT 133 18.310 8.514 18.675 1.00 0.00
ATOM 530 H1 WAT 133 18.258 8.173 17.874 1.00 0.00
ATOM 531 H2 WAT 133 19.047 8.981 18.653 1.00 0.00
ATOM 532 EPW WAT 133 18.411 8.533 18.553 1.00 0.00
TER
ATOM 533 O WAT 134 17.848 12.190 14.881 1.00 0.00
ATOM 534 H1 WAT 134 18.476 11.641 14.625 1.00 0.00
ATOM 535 H2 WAT 134 17.787 12.755 14.219 1.00 0.00
ATOM 536 EPW WAT 134 17.932 12.193 14.745 1.00 0.00
TER
ATOM 537 O WAT 135 12.300 12.271 0.873 1.00 0.00
ATOM 538 H1 WAT 135 12.984 11.757 0.704 1.00 0.00
ATOM 539 H2 WAT 135 11.883 12.317 0.108 1.00 0.00
ATOM 540 EPW WAT 135 12.339 12.202 0.735 1.00 0.00
TER
ATOM 541 O WAT 136 6.982 13.421 12.177 1.00 0.00
ATOM 542 H1 WAT 136 6.684 14.013 12.744 1.00 0.00
ATOM 543 H2 WAT 136 7.037 13.863 11.428 1.00 0.00
ATOM 544 EPW WAT 136 6.946 13.574 12.150 1.00 0.00
TER
ATOM 545 O WAT 137 4.961 12.371 15.575 1.00 0.00
ATOM 546 H1 WAT 137 4.155 12.081 15.742 1.00 0.00
ATOM 547 H2 WAT 137 4.872 13.239 15.581 1.00 0.00
ATOM 548 EPW WAT 137 4.829 12.456 15.600 1.00 0.00
TER
ATOM 549 O WAT 138 14.320 2.560 14.590 1.00 0.00
ATOM 550 H1 WAT 138 15.064 3.012 14.527 1.00 0.00
ATOM 551 H2 WAT 138 13.754 3.030 14.121 1.00 0.00
ATOM 552 EPW WAT 138 14.347 2.697 14.512 1.00 0.00
TER
ATOM 553 O WAT 139 9.498 9.844 11.668 1.00 0.00
ATOM 554 H1 WAT 139 9.974 10.218 12.296 1.00 0.00
ATOM 555 H2 WAT 139 8.675 9.978 11.927 1.00 0.00
ATOM 556 EPW WAT 139 9.447 9.919 11.799 1.00 0.00
TER
ATOM 557 O WAT 140 6.208 5.447 14.409 1.00 0.00
ATOM 558 H1 WAT 140 6.369 4.703 14.836 1.00 0.00
ATOM 559 H2 WAT 140 6.163 5.198 13.574 1.00 0.00
ATOM 560 EPW WAT 140 6.225 5.300 14.349 1.00 0.00
TER
ATOM 561 O WAT 141 8.762 17.237 6.896 1.00 0.00
ATOM 562 H1 WAT 141 9.308 17.916 6.950 1.00 0.00
ATOM 563 H2 WAT 141 8.412 17.319 6.101 1.00 0.00
ATOM 564 EPW WAT 141 8.791 17.350 6.786 1.00 0.00
TER
ATOM 565 O WAT 142 15.605 0.540 12.260 1.00 0.00
ATOM 566 H1 WAT 142 15.325 1.365 12.216 1.00 0.00
ATOM 567 H2 WAT 142 16.321 0.593 12.756 1.00 0.00
ATOM 568 EPW WAT 142 15.670 0.670 12.327 1.00 0.00
TER
ATOM 569 O WAT 143 7.960 1.255 14.289 1.00 0.00
ATOM 570 H1 WAT 143 8.665 1.575 13.887 1.00 0.00
ATOM 571 H2 WAT 143 8.201 0.448 14.516 1.00 0.00
ATOM 572 EPW WAT 143 8.099 1.183 14.263 1.00 0.00
TER
ATOM 573 O WAT 144 6.945 15.465 10.285 1.00 0.00
ATOM 574 H1 WAT 144 6.321 16.047 10.103 1.00 0.00
ATOM 575 H2 WAT 144 7.193 15.179 9.499 1.00 0.00
ATOM 576 EPW WAT 144 6.889 15.509 10.142 1.00 0.00
TER
ATOM 577 O WAT 145 11.254 12.099 17.274 1.00 0.00
ATOM 578 H1 WAT 145 12.011 12.385 16.948 1.00 0.00
ATOM 579 H2 WAT 145 10.707 12.151 16.596 1.00 0.00
ATOM 580 EPW WAT 145 11.285 12.149 17.125 1.00 0.00
TER
ATOM 581 O WAT 146 15.163 14.649 15.778 1.00 0.00
ATOM 582 H1 WAT 146 15.509 14.919 16.532 1.00 0.00
ATOM 583 H2 WAT 146 15.457 15.231 15.198 1.00 0.00
ATOM 584 EPW WAT 146 15.258 14.775 15.804 1.00 0.00
TER
ATOM 585 O WAT 147 17.026 6.795 1.117 1.00 0.00
ATOM 586 H1 WAT 147 17.404 7.472 0.717 1.00 0.00
ATOM 587 H2 WAT 147 16.184 7.019 1.148 1.00 0.00
ATOM 588 EPW WAT 147 16.957 6.928 1.062 1.00 0.00
TER
ATOM 589 O WAT 148 8.539 10.241 0.200 1.00 0.00
ATOM 590 H1 WAT 148 7.734 10.064 -0.085 1.00 0.00
ATOM 591 H2 WAT 148 8.506 11.092 0.392 1.00 0.00
ATOM 592 EPW WAT 148 8.415 10.340 0.187 1.00 0.00
TER
ATOM 593 O WAT 149 4.469 6.308 10.350 1.00 0.00
ATOM 594 H1 WAT 149 4.909 6.205 9.604 1.00 0.00
ATOM 595 H2 WAT 149 5.014 5.995 10.955 1.00 0.00
ATOM 596 EPW WAT 149 4.614 6.247 10.329 1.00 0.00
TER
ATOM 597 O WAT 150 12.485 5.410 15.942 1.00 0.00
ATOM 598 H1 WAT 150 11.837 5.880 16.290 1.00 0.00
ATOM 599 H2 WAT 150 13.050 5.321 16.601 1.00 0.00
ATOM 600 EPW WAT 150 12.473 5.466 16.091 1.00 0.00
TER
ATOM 601 O WAT 151 12.173 6.947 12.240 1.00 0.00
ATOM 602 H1 WAT 151 12.475 7.367 12.943 1.00 0.00
ATOM 603 H2 WAT 151 12.209 6.107 12.472 1.00 0.00
ATOM 604 EPW WAT 151 12.223 6.885 12.378 1.00 0.00
TER
ATOM 605 O WAT 152 9.598 17.114 16.165 1.00 0.00
ATOM 606 H1 WAT 152 10.076 16.514 15.749 1.00 0.00
ATOM 607 H2 WAT 152 9.247 16.671 16.830 1.00 0.00
ATOM 608 EPW WAT 152 9.617 16.960 16.202 1.00 0.00
TER
ATOM 609 O WAT 153 14.721 6.394 4.492 1.00 0.00
ATOM 610 H1 WAT 153 14.928 6.193 5.316 1.00 0.00
ATOM 611 H2 WAT 153 15.477 6.662 4.150 1.00 0.00
ATOM 612 EPW WAT 153 14.863 6.404 4.563 1.00 0.00
TER
ATOM 613 O WAT 154 8.016 1.293 10.397 1.00 0.00
ATOM 614 H1 WAT 154 7.190 1.144 10.634 1.00 0.00
ATOM 615 H2 WAT 154 7.976 1.328 9.526 1.00 0.00
ATOM 616 EPW WAT 154 7.888 1.276 10.303 1.00 0.00
TER
ATOM 617 O WAT 155 15.743 2.477 5.966 1.00 0.00
ATOM 618 H1 WAT 155 15.029 2.006 6.137 1.00 0.00
ATOM 619 H2 WAT 155 15.581 2.818 5.180 1.00 0.00
ATOM 620 EPW WAT 155 15.614 2.458 5.875 1.00 0.00
TER
ATOM 621 O WAT 156 16.186 10.421 4.346 1.00 0.00
ATOM 622 H1 WAT 156 16.662 9.692 4.298 1.00 0.00
ATOM 623 H2 WAT 156 15.365 10.135 4.270 1.00 0.00
ATOM 624 EPW WAT 156 16.135 10.271 4.327 1.00 0.00
TER
ATOM 625 O WAT 157 9.657 12.333 15.185 1.00 0.00
ATOM 626 H1 WAT 157 8.862 12.269 15.536 1.00 0.00
ATOM 627 H2 WAT 157 9.728 13.180 14.990 1.00 0.00
ATOM 628 EPW WAT 157 9.550 12.448 15.208 1.00 0.00
TER
ATOM 629 O WAT 158 0.581 1.691 16.432 1.00 0.00
ATOM 630 H1 WAT 158 0.441 2.486 16.101 1.00 0.00
ATOM 631 H2 WAT 158 -0.205 1.448 16.721 1.00 0.00
ATOM 632 EPW WAT 158 0.444 1.773 16.426 1.00 0.00
TER
ATOM 633 O WAT 159 5.487 18.540 10.502 1.00 0.00
ATOM 634 H1 WAT 159 5.498 18.599 11.372 1.00 0.00
ATOM 635 H2 WAT 159 5.062 17.793 10.352 1.00 0.00
ATOM 636 EPW WAT 159 5.426 18.438 10.608 1.00 0.00
TER
ATOM 637 O WAT 160 3.645 4.435 3.657 1.00 0.00
ATOM 638 H1 WAT 160 3.771 4.106 2.859 1.00 0.00
ATOM 639 H2 WAT 160 2.833 4.186 3.856 1.00 0.00
ATOM 640 EPW WAT 160 3.544 4.350 3.569 1.00 0.00
TER
ATOM 641 O WAT 161 12.402 11.588 6.701 1.00 0.00
ATOM 642 H1 WAT 161 12.478 11.929 7.500 1.00 0.00
ATOM 643 H2 WAT 161 12.571 10.741 6.822 1.00 0.00
ATOM 644 EPW WAT 161 12.438 11.513 6.837 1.00 0.00
TER
ATOM 645 O WAT 162 9.924 10.862 6.266 1.00 0.00
ATOM 646 H1 WAT 162 9.626 10.547 7.023 1.00 0.00
ATOM 647 H2 WAT 162 10.619 11.335 6.501 1.00 0.00
ATOM 648 EPW WAT 162 9.983 10.885 6.413 1.00 0.00
TER
ATOM 649 O WAT 163 10.146 14.980 14.293 1.00 0.00
ATOM 650 H1 WAT 163 10.833 14.866 14.818 1.00 0.00
ATOM 651 H2 WAT 163 10.280 15.771 13.949 1.00 0.00
ATOM 652 EPW WAT 163 10.267 15.080 14.320 1.00 0.00
TER
ATOM 653 O WAT 164 18.322 7.589 16.104 1.00 0.00
ATOM 654 H1 WAT 164 17.467 7.467 16.230 1.00 0.00
ATOM 655 H2 WAT 164 18.475 7.194 15.341 1.00 0.00
ATOM 656 EPW WAT 164 18.218 7.512 16.010 1.00 0.00
TER
ATOM 657 O WAT 165 12.835 8.254 14.680 1.00 0.00
ATOM 658 H1 WAT 165 12.580 7.535 15.102 1.00 0.00
ATOM 659 H2 WAT 165 13.656 8.370 14.950 1.00 0.00
ATOM 660 EPW WAT 165 12.919 8.165 14.782 1.00 0.00
TER
ATOM 661 O WAT 166 2.251 18.038 15.944 1.00 0.00
ATOM 662 H1 WAT 166 1.597 17.469 16.042 1.00 0.00
ATOM 663 H2 WAT 166 1.876 18.811 16.095 1.00 0.00
ATOM 664 EPW WAT 166 2.099 18.068 15.981 1.00 0.00
TER
ATOM 665 O WAT 167 10.769 9.444 17.867 1.00 0.00
ATOM 666 H1 WAT 167 11.092 10.130 17.435 1.00 0.00
ATOM 667 H2 WAT 167 10.065 9.767 18.269 1.00 0.00
ATOM 668 EPW WAT 167 10.712 9.593 17.862 1.00 0.00
TER
ATOM 669 O WAT 168 13.853 17.818 8.796 1.00 0.00
ATOM 670 H1 WAT 168 13.402 18.461 9.175 1.00 0.00
ATOM 671 H2 WAT 168 14.561 17.739 9.301 1.00 0.00
ATOM 672 EPW WAT 168 13.891 17.901 8.927 1.00 0.00
TER
ATOM 673 O WAT 169 10.554 12.908 11.726 1.00 0.00
ATOM 674 H1 WAT 169 9.860 13.310 12.069 1.00 0.00
ATOM 675 H2 WAT 169 11.231 13.341 12.065 1.00 0.00
ATOM 676 EPW WAT 169 10.551 13.031 11.827 1.00 0.00
TER
ATOM 677 O WAT 170 15.931 15.501 18.306 1.00 0.00
ATOM 678 H1 WAT 170 16.707 15.111 18.389 1.00 0.00
ATOM 679 H2 WAT 170 15.462 15.165 18.961 1.00 0.00
ATOM 680 EPW WAT 170 15.976 15.394 18.415 1.00 0.00
TER
ATOM 681 O WAT 171 3.622 6.446 14.073 1.00 0.00
ATOM 682 H1 WAT 171 3.997 7.065 13.586 1.00 0.00
ATOM 683 H2 WAT 171 4.296 5.972 14.358 1.00 0.00
ATOM 684 EPW WAT 171 3.777 6.468 14.043 1.00 0.00
TER
ATOM 685 O WAT 172 1.397 4.894 13.348 1.00 0.00
ATOM 686 H1 WAT 172 1.474 4.725 12.495 1.00 0.00
ATOM 687 H2 WAT 172 2.143 5.300 13.545 1.00 0.00
ATOM 688 EPW WAT 172 1.518 4.929 13.251 1.00 0.00
TER
ATOM 689 O WAT 173 16.956 7.534 3.788 1.00 0.00
ATOM 690 H1 WAT 173 17.059 7.476 2.924 1.00 0.00
ATOM 691 H2 WAT 173 17.697 7.202 4.106 1.00 0.00
ATOM 692 EPW WAT 173 17.081 7.477 3.707 1.00 0.00
TER
ATOM 693 O WAT 174 3.951 2.304 15.759 1.00 0.00
ATOM 694 H1 WAT 174 3.870 1.460 15.965 1.00 0.00
ATOM 695 H2 WAT 174 3.637 2.348 14.946 1.00 0.00
ATOM 696 EPW WAT 174 3.893 2.186 15.669 1.00 0.00
TER
ATOM 697 O WAT 175 10.876 14.499 4.895 1.00 0.00
ATOM 698 H1 WAT 175 10.671 15.332 4.736 1.00 0.00
ATOM 699 H2 WAT 175 10.101 14.117 5.017 1.00 0.00
ATOM 700 EPW WAT 175 10.731 14.566 4.890 1.00 0.00
TER
ATOM 701 O WAT 176 16.058 7.680 13.144 1.00 0.00
ATOM 702 H1 WAT 176 16.056 6.817 13.268 1.00 0.00
ATOM 703 H2 WAT 176 16.125 8.004 13.951 1.00 0.00
ATOM 704 EPW WAT 176 16.068 7.600 13.281 1.00 0.00
TER
ATOM 705 O WAT 177 0.794 10.120 13.572 1.00 0.00
ATOM 706 H1 WAT 177 1.114 10.339 12.791 1.00 0.00
ATOM 707 H2 WAT 177 0.694 9.255 13.517 1.00 0.00
ATOM 708 EPW WAT 177 0.826 10.025 13.449 1.00 0.00
TER
ATOM 709 O WAT 178 2.250 6.056 0.190 1.00 0.00
ATOM 710 H1 WAT 178 1.578 6.070 0.746 1.00 0.00
ATOM 711 H2 WAT 178 2.345 5.208 0.006 1.00 0.00
ATOM 712 EPW WAT 178 2.165 5.933 0.245 1.00 0.00
TER
ATOM 713 O WAT 179 11.937 2.480 16.926 1.00 0.00
ATOM 714 H1 WAT 179 12.029 3.192 17.420 1.00 0.00
ATOM 715 H2 WAT 179 11.300 2.035 17.323 1.00 0.00
ATOM 716 EPW WAT 179 11.856 2.519 17.058 1.00 0.00
TER
ATOM 717 O WAT 180 10.931 2.670 7.780 1.00 0.00
ATOM 718 H1 WAT 180 10.231 3.188 7.724 1.00 0.00
ATOM 719 H2 WAT 180 10.969 2.290 6.996 1.00 0.00
ATOM 720 EPW WAT 180 10.833 2.691 7.656 1.00 0.00
TER
ATOM 721 O WAT 181 6.238 14.761 1.304 1.00 0.00
ATOM 722 H1 WAT 181 6.679 14.841 2.052 1.00 0.00
ATOM 723 H2 WAT 181 5.433 14.545 1.562 1.00 0.00
ATOM 724 EPW WAT 181 6.184 14.741 1.453 1.00 0.00
TER
ATOM 725 O WAT 182 14.529 3.186 10.580 1.00 0.00
ATOM 726 H1 WAT 182 15.384 3.285 10.725 1.00 0.00
ATOM 727 H2 WAT 182 14.160 3.739 11.145 1.00 0.00
ATOM 728 EPW WAT 182 14.601 3.283 10.685 1.00 0.00
TER
ATOM 729 O WAT 183 5.557 9.412 14.957 1.00 0.00
ATOM 730 H1 WAT 183 5.161 10.186 15.032 1.00 0.00
ATOM 731 H2 WAT 183 5.151 9.039 14.281 1.00 0.00
ATOM 732 EPW WAT 183 5.439 9.471 14.868 1.00 0.00
TER
ATOM 733 O WAT 184 14.833 8.466 9.071 1.00 0.00
ATOM 734 H1 WAT 184 15.499 9.007 9.231 1.00 0.00
ATOM 735 H2 WAT 184 14.488 8.777 8.332 1.00 0.00
ATOM 736 EPW WAT 184 14.880 8.592 8.986 1.00 0.00
TER
ATOM 737 O WAT 185 15.146 16.532 4.878 1.00 0.00
ATOM 738 H1 WAT 185 14.972 15.878 5.428 1.00 0.00
ATOM 739 H2 WAT 185 15.859 16.261 4.455 1.00 0.00
ATOM 740 EPW WAT 185 15.226 16.395 4.897 1.00 0.00
TER
ATOM 741 O WAT 186 3.567 13.831 1.905 1.00 0.00
ATOM 742 H1 WAT 186 3.323 13.524 2.685 1.00 0.00
ATOM 743 H2 WAT 186 3.534 13.128 1.389 1.00 0.00
ATOM 744 EPW WAT 186 3.526 13.682 1.944 1.00 0.00
TER
ATOM 745 O WAT 187 6.386 12.076 0.648 1.00 0.00
ATOM 746 H1 WAT 187 5.568 11.808 0.788 1.00 0.00
ATOM 747 H2 WAT 187 6.358 12.928 0.833 1.00 0.00
ATOM 748 EPW WAT 187 6.261 12.163 0.696 1.00 0.00
TER
ATOM 749 O WAT 188 5.986 2.389 12.407 1.00 0.00
ATOM 750 H1 WAT 188 5.122 2.473 12.487 1.00 0.00
ATOM 751 H2 WAT 188 6.206 1.875 13.076 1.00 0.00
ATOM 752 EPW WAT 188 5.891 2.326 12.518 1.00 0.00
TER
ATOM 753 O WAT 189 18.004 1.024 13.736 1.00 0.00
ATOM 754 H1 WAT 189 17.952 0.980 14.606 1.00 0.00
ATOM 755 H2 WAT 189 18.691 0.521 13.546 1.00 0.00
ATOM 756 EPW WAT 189 18.098 0.944 13.836 1.00 0.00
TER
ATOM 757 O WAT 190 10.089 3.137 10.781 1.00 0.00
ATOM 758 H1 WAT 190 9.352 2.683 10.894 1.00 0.00
ATOM 759 H2 WAT 190 10.660 2.735 11.304 1.00 0.00
ATOM 760 EPW WAT 190 10.064 3.010 10.875 1.00 0.00
TER
ATOM 761 O WAT 191 12.821 13.985 12.569 1.00 0.00
ATOM 762 H1 WAT 191 13.027 14.286 13.361 1.00 0.00
ATOM 763 H2 WAT 191 12.760 14.707 12.084 1.00 0.00
ATOM 764 EPW WAT 191 12.842 14.136 12.614 1.00 0.00
TER
ATOM 765 O WAT 192 12.355 18.199 16.815 1.00 0.00
ATOM 766 H1 WAT 192 11.602 18.181 16.374 1.00 0.00
ATOM 767 H2 WAT 192 12.523 19.051 16.899 1.00 0.00
ATOM 768 EPW WAT 192 12.269 18.322 16.762 1.00 0.00
TER
ATOM 769 O WAT 193 7.592 7.466 15.985 1.00 0.00
ATOM 770 H1 WAT 193 7.270 6.890 15.415 1.00 0.00
ATOM 771 H2 WAT 193 7.233 8.221 15.739 1.00 0.00
ATOM 772 EPW WAT 193 7.492 7.492 15.865 1.00 0.00
TER
ATOM 773 O WAT 194 8.388 0.718 0.612 1.00 0.00
ATOM 774 H1 WAT 194 8.466 0.965 -0.221 1.00 0.00
ATOM 775 H2 WAT 194 7.645 1.095 0.870 1.00 0.00
ATOM 776 EPW WAT 194 8.290 0.810 0.527 1.00 0.00
TER
ATOM 777 O WAT 195 17.633 12.624 12.027 1.00 0.00
ATOM 778 H1 WAT 195 17.601 11.762 11.892 1.00 0.00
ATOM 779 H2 WAT 195 16.940 12.926 11.593 1.00 0.00
ATOM 780 EPW WAT 195 17.526 12.541 11.943 1.00 0.00
TER
ATOM 781 O WAT 196 6.027 17.822 16.233 1.00 0.00
ATOM 782 H1 WAT 196 6.068 17.948 17.096 1.00 0.00
ATOM 783 H2 WAT 196 6.678 17.262 16.077 1.00 0.00
ATOM 784 EPW WAT 196 6.129 17.758 16.338 1.00 0.00
TER
ATOM 785 O WAT 197 15.738 15.884 10.824 1.00 0.00
ATOM 786 H1 WAT 197 16.265 15.801 10.133 1.00 0.00
ATOM 787 H2 WAT 197 15.347 15.106 10.878 1.00 0.00
ATOM 788 EPW WAT 197 15.758 15.757 10.730 1.00 0.00
TER
ATOM 789 O WAT 198 3.206 2.472 13.055 1.00 0.00
ATOM 790 H1 WAT 198 2.863 1.705 12.821 1.00 0.00
ATOM 791 H2 WAT 198 2.511 2.996 13.119 1.00 0.00
ATOM 792 EPW WAT 198 3.053 2.436 13.030 1.00 0.00
TER
ATOM 793 O WAT 199 12.252 1.328 10.032 1.00 0.00
ATOM 794 H1 WAT 199 12.922 1.872 10.159 1.00 0.00
ATOM 795 H2 WAT 199 11.749 1.752 9.459 1.00 0.00
ATOM 796 EPW WAT 199 12.277 1.471 9.966 1.00 0.00
TER
ATOM 797 O WAT 200 3.620 16.205 17.593 1.00 0.00
ATOM 798 H1 WAT 200 4.215 16.636 18.065 1.00 0.00
ATOM 799 H2 WAT 200 3.256 16.829 17.104 1.00 0.00
ATOM 800 EPW WAT 200 3.654 16.361 17.590 1.00 0.00
TER
ATOM 801 O WAT 201 11.611 7.136 7.525 1.00 0.00
ATOM 802 H1 WAT 201 12.162 6.529 7.825 1.00 0.00
ATOM 803 H2 WAT 201 11.186 7.399 8.240 1.00 0.00
ATOM 804 EPW WAT 201 11.630 7.085 7.674 1.00 0.00
TER
ATOM 805 O WAT 202 1.859 5.786 7.011 1.00 0.00
ATOM 806 H1 WAT 202 1.491 6.088 7.742 1.00 0.00
ATOM 807 H2 WAT 202 2.393 5.157 7.295 1.00 0.00
ATOM 808 EPW WAT 202 1.883 5.738 7.161 1.00 0.00
TER
ATOM 809 O WAT 203 1.547 14.194 14.522 1.00 0.00
ATOM 810 H1 WAT 203 0.973 14.610 15.031 1.00 0.00
ATOM 811 H2 WAT 203 2.280 14.659 14.617 1.00 0.00
ATOM 812 EPW WAT 203 1.571 14.324 14.611 1.00 0.00
TER
ATOM 813 O WAT 204 13.581 8.967 4.087 1.00 0.00
ATOM 814 H1 WAT 204 13.649 8.117 4.268 1.00 0.00
ATOM 815 H2 WAT 204 12.758 9.053 3.809 1.00 0.00
ATOM 816 EPW WAT 204 13.469 8.854 4.073 1.00 0.00
TER
ATOM 817 O WAT 205 3.333 17.461 3.297 1.00 0.00
ATOM 818 H1 WAT 205 3.188 17.617 2.451 1.00 0.00
ATOM 819 H2 WAT 205 4.199 17.540 3.375 1.00 0.00
ATOM 820 EPW WAT 205 3.440 17.496 3.184 1.00 0.00
TER
ATOM 821 O WAT 206 7.500 9.858 3.025 1.00 0.00
ATOM 822 H1 WAT 206 7.600 9.997 2.170 1.00 0.00
ATOM 823 H2 WAT 206 8.318 9.798 3.321 1.00 0.00
ATOM 824 EPW WAT 206 7.635 9.869 2.942 1.00 0.00
TER
ATOM 825 O WAT 207 16.660 17.922 0.505 1.00 0.00
ATOM 826 H1 WAT 207 17.297 17.788 1.086 1.00 0.00
ATOM 827 H2 WAT 207 16.319 17.128 0.388 1.00 0.00
ATOM 828 EPW WAT 207 16.704 17.785 0.573 1.00 0.00
TER
ATOM 829 O WAT 208 16.855 10.340 17.238 1.00 0.00
ATOM 830 H1 WAT 208 17.489 10.170 17.812 1.00 0.00
ATOM 831 H2 WAT 208 17.272 10.743 16.586 1.00 0.00
ATOM 832 EPW WAT 208 17.010 10.375 17.227 1.00 0.00
TER
ATOM 833 O WAT 209 12.735 14.187 2.827 1.00 0.00
ATOM 834 H1 WAT 209 12.484 14.059 3.653 1.00 0.00
ATOM 835 H2 WAT 209 12.418 13.492 2.406 1.00 0.00
ATOM 836 EPW WAT 209 12.651 14.066 2.887 1.00 0.00
TER
ATOM 837 O WAT 210 17.480 4.904 17.976 1.00 0.00
ATOM 838 H1 WAT 210 17.284 5.548 18.531 1.00 0.00
ATOM 839 H2 WAT 210 16.758 4.414 17.968 1.00 0.00
ATOM 840 EPW WAT 210 17.345 4.927 18.057 1.00 0.00
TER
ATOM 841 O WAT 211 17.379 5.845 10.947 1.00 0.00
ATOM 842 H1 WAT 211 16.546 6.095 10.875 1.00 0.00
ATOM 843 H2 WAT 211 17.323 5.005 11.176 1.00 0.00
ATOM 844 EPW WAT 211 17.248 5.758 10.970 1.00 0.00
TER
ATOM 845 O WAT 212 6.639 2.833 16.141 1.00 0.00
ATOM 846 H1 WAT 212 6.873 2.257 15.528 1.00 0.00
ATOM 847 H2 WAT 212 5.797 2.652 16.282 1.00 0.00
ATOM 848 EPW WAT 212 6.549 2.721 16.071 1.00 0.00
TER
ATOM 849 O WAT 213 14.266 10.451 18.593 1.00 0.00
ATOM 850 H1 WAT 213 15.137 10.415 18.557 1.00 0.00
ATOM 851 H2 WAT 213 14.047 10.871 17.861 1.00 0.00
ATOM 852 EPW WAT 213 14.363 10.507 18.480 1.00 0.00
TER
ATOM 853 O WAT 214 4.020 16.276 9.774 1.00 0.00
ATOM 854 H1 WAT 214 3.941 15.466 9.458 1.00 0.00
ATOM 855 H2 WAT 214 3.576 16.763 9.202 1.00 0.00
ATOM 856 EPW WAT 214 3.943 16.228 9.643 1.00 0.00
TER
ATOM 857 O WAT 215 9.621 12.395 2.257 1.00 0.00
ATOM 858 H1 WAT 215 10.338 12.048 1.901 1.00 0.00
ATOM 859 H2 WAT 215 9.587 13.195 1.909 1.00 0.00
ATOM 860 EPW WAT 215 9.722 12.462 2.153 1.00 0.00
TER
ATOM 861 O WAT 216 1.592 18.520 13.355 1.00 0.00
ATOM 862 H1 WAT 216 2.085 18.464 14.073 1.00 0.00
ATOM 863 H2 WAT 216 1.780 17.787 12.920 1.00 0.00
ATOM 864 EPW WAT 216 1.693 18.403 13.397 1.00 0.00
TER
END
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