From 9cb01be5ff043e27da90712b7dafe3145a8c9060 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Mon, 9 May 2022 21:34:42 +0800 Subject: [PATCH 01/68] add nblist wrapper and its docs --- dmff/__init__.py | 3 +- dmff/common/__init__.py | 0 dmff/common/nblist.py | 95 ++++++++++++++++++ docs/dev_guide/arch.md | 18 +++- docs/user_guide/tutorial.md | 193 +++++++++++++++++++++++++++++++++++- tests/test_nblist.py | 50 ++++++++++ 6 files changed, 352 insertions(+), 7 deletions(-) create mode 100644 dmff/common/__init__.py create mode 100644 dmff/common/nblist.py create mode 100644 tests/test_nblist.py diff --git a/dmff/__init__.py b/dmff/__init__.py index 19eacb97d..e44570345 100644 --- a/dmff/__init__.py +++ b/dmff/__init__.py @@ -1 +1,2 @@ -import dmff.settings \ No newline at end of file +import dmff.settings +from dmff.common.nblist import NeighborList \ No newline at end of file diff --git a/dmff/common/__init__.py b/dmff/common/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py new file mode 100644 index 000000000..74adcd967 --- /dev/null +++ b/dmff/common/nblist.py @@ -0,0 +1,95 @@ +from jax_md import space, partition +import jax.numpy as jnp +from dmff.utils import regularize_pairs +import jax.numpy as jnp + +class NeighborList: + + def __init__(self, box, rc) -> None: + """ wrapper of jax_md.space_periodic_general and jax_md.partition.NeighborList + + Args: + box (jnp.ndarray): A (spatial_dim, spatial_dim) affine transformation or [lx, ly, lz] vector + rc (float): cutoff radius + """ + self.box = box + self.rc = rc + self.displacement_fn, self.shift_fn = space.periodic_general(box, fractional_coordinates=False) + self.neighborlist_fn = partition.neighbor_list(self.displacement_fn, box, rc, 0, format=partition.OrderedSparse) + + def allocate(self, positions: jnp.ndarray): + """ A function to allocate a new neighbor list. This function cannot be compiled, since it uses the values of positions to infer the shapes. + + Args: + positions (jnp.ndarray): particle positions + + Returns: + jax_md.partition.NeighborList + """ + self.nblist = self.neighborlist_fn.allocate(positions) + return self.nblist + + def update(self, positions: jnp.ndarray): + """ A function to update a neighbor list given a new set of positions and a previously allocated neighbor list. + + Args: + positions (jnp.ndarray): particle positions + + Returns: + jax_md.partition.NeighborList + """ + self.nblist.update(positions) + + return self.nblist + + @property + def pairs(self): + """ get raw pair index + + Returns: + jnp.ndarray: (nPairs, 2) + """ + return self.nblist.idx.T + + @property + def pair_mask(self): + """ get regularized pair index and mask + + Returns: + (jnp.ndarray, jnp.ndarray): ((nParis, 2), (nPairs, )) + """ + + mask = jnp.sum(self.pairs == len(self.positions), axis=1) + mask = jnp.logical_not(mask) + pair = regularize_pairs(self.pairs) + + return pair, mask + + @property + def positions(self): + """ get current positions in current neighborlist + + Returns: + jnp.ndarray: (n, 3) + """ + return self.nblist.reference_position + + @property + def dr(self): + """ get pair distance vector in current neighborlist + + Returns: + jnp.ndarray: (nPairs, 3) + """ + pair, _ = self.pair_mask + return self.positions[pair[:, 0]] - self.positions[pair[:, 1]] + + @property + def distance(self): + """ get pair distance in current neighborlist + + Returns: + jnp.ndarray: (nPairs, ) + + """ + return jnp.linalg.norm(self.dr, axis=1) \ No newline at end of file diff --git a/docs/dev_guide/arch.md b/docs/dev_guide/arch.md index 0204000df..6d86e88dd 100644 --- a/docs/dev_guide/arch.md +++ b/docs/dev_guide/arch.md @@ -302,7 +302,6 @@ the Force class of harmonic bond potential is shown below as an example. def distance(p1v, p2v): return jnp.sqrt(jnp.sum(jnp.power(p1v - p2v, 2), axis=1)) - class HarmonicBondJaxForce: def __init__(self, p1idx, p2idx, prmidx): self.p1idx = p1idx @@ -312,12 +311,17 @@ class HarmonicBondJaxForce: def generate_get_energy(self): def get_energy(positions, box, pairs, k, length): + + # NOTE: pairs array from jax-md has invalid index + pairs = regularize_pairs(pairs) + buffer_scales = pair_buffer_scales(pairs) + p1 = positions[self.p1idx] p2 = positions[self.p2idx] kprm = k[self.prmidx] b0prm = length[self.prmidx] dist = distance(p1, p2) - return jnp.sum(0.5 * kprm * jnp.power(dist - b0prm, 2)) + return jnp.sum(0.5 * kprm * jnp.power(dist - b0prm, 2) * buffer_scales) # mask invalid pairs return get_energy @@ -336,7 +340,7 @@ class HarmonicBondJaxForce: self.get_forces = value_and_grad(self.get_energy) ``` -The design logic for the `Force` class is: it saves the *static* variables inside the class as +The design logic for the `Force` class is: it saves the *static* variables inside the class as the *environment* of the real calculators. Examples of the static environment variables include: the $\kappa$ and $K_{max}$ in PME calculators, the covalent_map in real-space calculators etc. For a typical `Force` class, one needs to define the following methods: @@ -350,3 +354,11 @@ For a typical `Force` class, one needs to define the following methods: In ADMP, all backend calculators only take atomic parameters as input, so they can be invoked independently in hybrid ML/force field models. The dispatch of force field parameters is done in the `potential_fn` function defined in the frontend. + +Please note that the `pairs` array accepted by `get_energy` potential compute kernel is **directly** construct from `jax-md`'s neighborList. +To keep the shape of array neat and tidy, prevent JIT the code every time `get_genergy` is called, the `pairs` array is padded. It has +some invalid index in the padding area, say, those `pair_index==len(positions)` is invalid padding pair index. That means there are many +`[len(positions), len(positions)]` pairs in the `pairs` array, resulting in the distance equl to 0. The solution is we first call `regularize_pairs` +helper function to replace `[len(positions), len(positions)]` with `[len(positions)-2, len(positions)-1]`, so the distance is always non-zeros. Due +to we compute additional invalid pairs, we need to compute a `buffer_scales` to mask out those invalid pairs. We need to use `pair_buffer_scales(pairs)` +to get the mask, and apply it in the pair energy array before we sum it up. diff --git a/docs/user_guide/tutorial.md b/docs/user_guide/tutorial.md index c48fab261..9e4508658 100644 --- a/docs/user_guide/tutorial.md +++ b/docs/user_guide/tutorial.md @@ -1,7 +1,194 @@ # Tutorial -## install DMFF +## Write XML -## compute energy and force +DMFF uses a simple XML file to describe force fields. Let us take an example of writing a DMFF XML file using the classical force field to calculate the water molecule system. -## auto differentiation \ No newline at end of file +Support we treat the water molecule as a three-body molecule. Within the molecule, we need harmonic interaction to describe the bonded interaction and harmonic angle potential. Between molecules, the interactions between atoms are expressed through the Lennard-jones potential. + +Let us create a new file called `forcefield.xml`. The root element of the XML file must be a `` tag: + +``` + +... + +``` + +The `` tag contains the following children: + +- An `` tag containing the atom type definitions + +- A `` tag containing the residue template definitions + +- Zero or more tags defining specific forces + +The order of these tags does not matter. They are described in detail below. + +`` defines atom type in the System. In this case, we have two types of atom: + + +``` + + + + +``` + +Each `` tag in this section represents a type of atom. It specifies the name of the type, the class it belongs to, the symbol for its element, and its mass. The names are arbitrary strings: they need not be numbers, as in this example. The only requirement is that all types have unique names. The classes are also arbitrary strings and in general will not be unique. If they list the same value for the class attribute, two types belong to the same class. + +The residue template definitions look like this: + +``` + + + + + + + + + +``` + +`` template contains the following tags: + +- An `` tag for each atom in the residue. This specifies the name of the atom and its atom type. + +- A `` tag for each pair of atoms that are bonded to each other. The atomName1 and atomName2 attributes are the names of the two bonded atoms. (Some older force fields use the alternate tags to and from to specify the atoms by index instead of name. This is still supported for backward compatibility, but specifying atoms by name is recommended since it makes the residue definition much easier to understand.) + +The `` tag may also contain `` tags, as in the following example: + + +``` + + + + + + + + + +``` + +Each `` tag indicates an atom in the residue that should be represented with a virtual site. The type attribute may equal "average2", "average3", "outOfPlane", or "localCoords", which correspond to the TwoParticleAverageSite, ThreeParticleAverageSite, OutOfPlaneSite, and LocalCoordinatesSite classes respectively. The siteName attribute gives the name of the atom to represent with a virtual site. The atoms it is calculated based on are specified by atomName1, atomName2, etc. (Some old force fields use the deprecated tags index, atom1, atom2, etc. to refer to them by index instead of name.) + +The remaining attributes are specific to the virtual site class and specify the parameters for calculating the site position. For a TwoParticleAverageSite, they are weight1 and weight2. For a ThreeParticleAverageSite, they are weight1, weight2, and weight3. For an OutOfPlaneSite, they are weight12, weight13, and weightCross. For a LocalCoordinatesSite, they are p1, p2, and p3 (giving the x, y, and z coordinates of the site position in the local coordinate System), and wo1, wx1, wy1, wo2, wx2, wy2, … (giving the weights for computing the origin, x-axis, and y-axis). + +Next, to add a HarmonicBondForce to the System, include a tag that looks like this: + +``` + + + +``` + +Every `` tag defines a rule for creating harmonic bond interactions between atoms. Each tag may identify the atoms either by type (using the attributes type1 and type2) or by class (using the attributes class1 and class2). For every pair of bonded atoms, the force field searches for a rule whose atom types or atom classes match the two atoms. If it finds one, it calls addBond() on the HarmonicBondForce with the specified parameters. Otherwise, it ignores that pair and continues. length is the equilibrium bond length in nm, and k is the spring constant in kJ/mol/nm2. + +To add a HarmonicAngleForce to the System, include a tag that looks like this: + +``` + + + +``` + +Every `` tag defines a rule for creating harmonic angle interactions between triplets of atoms. Each tag may identify the atoms either by type (using the attributes type1, type2, …) or by class (using the attributes class1, class2, …). The force field identifies every set of three atoms in the System where the first is bonded to the second, and the second to the third. For each one, it searches for a rule whose atom types or atom classes match the three atoms. If it finds one, it calls addAngle() on the HarmonicAngleForce with the specified parameters. Otherwise, it ignores that set and continues. angle is the equilibrium angle in radians, and k is the spring constant in kJ/mol/radian2. + +To add a NonbondedForce to the System, include a tag that looks like this: + +``` + + + + + +``` + +Each `` tag specifies the OBC parameters for one atom type (specified with the type attribute) or atom class (specified with the class attribute). It is fine to mix these two methods, having some tags specify a type and others specify a class. However you do it, you must make sure that a unique set of parameters is defined for every atom type. charge is measured in units of the proton charge, radius is the GBSA radius in nm, and scale is the OBC scaling factor. + +This is what we should do to describe a simple system with a classical force field. + +## Write a run script + +We already have a XML file to describe our System, now we need to write a python script to calculate energy and force. + +First, we need to parse PDB file + +``` +import openmm.app as app +pdb = app.PDBFile('/path/to/pdb') +positions = jnp.array(pdb.positions._value) +a, b, c = pdb.topology.getPeriodicBoxVectors() +box = jnp.array([a._value, b._value, c._value]) +``` + +Second, a `Hamiltonian` class should be initialized with XML file path + +``` +from dmff.api import Hamiltonian +H = Hamiltonian('forcefield.xml') +rc = 4.0 # cutoff +system = H.createPotential(pdb.topology, nonbondedCutoff=rc) +``` + +The `Hamiltonian` class will parse tags in XML file and invoke corresponding potential functions. We can access those potentials in this way: + +``` +bondE = H._potentials[0] +angleE = H._potentials[1] +nonBondE = H._potentials[2] +``` + +> Note: only when the `createPotential` method is called can potentials be obtained + +Next, we need to construct neighbor list. Here we use the code from `jax_md`: + +``` +from jax_md import space, partition +displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) +neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) +nbr = neighbor_list_fn.allocate(positions) +pairs = nbr.idx.T +``` + +Also, we provide a wrapper to simplify neighborList construction: + +``` +from dmff import NeighborList +nblist = NeighborList(box, rc) +nblist.allocate(positions) +pairs = nblist.pairs # equivalent to nbr.idx.T +distance = nblist.distance # distance between pairs +dr = nblist.dr # distance vector + +``` + +`pairs` is a `(N, 2)` shape array, which indicates the index of atom i and atom j. ATTENTION: pairs array contains many **invalid** index. For example, in this case, we only have 6 atoms and pairs' shape maybe `(18, 2)`. And even there are three `[6, 6]` pairs which are obviously out of range. Because `jax-md` takes advantage of the feature of Jax.numpy, which will not throw an error when the index out of range, and return the [last element](https://jax.readthedocs.io/en/latest/notebooks/Common_Gotchas_in_JAX.html#out-of-bounds-indexing). + +Finally, we can calculate energy and force using the aforementioned potential: + +``` +print("Bond:", value_and_grad(bondE)(positions, box, pairs, H.getGenerators()[0].params)) +print("Angle:", value_and_grad(angleE)(positions, box, pairs, H.getGenerators()[1].params)) +print('NonBonded:', value_and_grad(nonBondE)(positions, box, pairs, H.getGenerators()[2].params)) +``` + +also, we can write a simple gradient descent to optimize parameters: + +``` +import optax +# start to do optmization +lr = 0.001 +optimizer = optax.adam(lr) +opt_state = optimizer.init(params) + +n_epochs = 1000 +for i_epoch in range(n_epochs): + loss, grads = value_and_grad(bondE, argnums=(0))(params, data[sid]) + updates, opt_state = optimizer.update(grads, opt_state) + params = optax.apply_updates(params, updates) + with open('params.pickle', 'wb') as ofile: + pickle.dump(params, ofile) +``` diff --git a/tests/test_nblist.py b/tests/test_nblist.py new file mode 100644 index 000000000..a8a04724b --- /dev/null +++ b/tests/test_nblist.py @@ -0,0 +1,50 @@ +import pytest +import jax.numpy as jnp +from dmff import NeighborList + +class TestNeighborList: + + @pytest.fixture(scope="class", name='nblist') + def test_nblist_init(self): + positions = jnp.array([[12.434, 3.404, 1.540], + [13.030, 2.664, 1.322], + [12.312, 3.814, 0.660], + [14.216, 1.424, 1.103], + [14.246, 1.144, 2.054], + [15.155, 1.542, 0.910]]) + + box = jnp.array([31.289, 31.289, 31.289]) + r_cutoff = 4.0 + nbobj = NeighborList(box, r_cutoff) + nbobj.allocate(positions) + yield nbobj + + def test_update(self, nblist): + + positions = jnp.array([[12.434, 3.404, 1.540], + [13.030, 2.664, 1.322], + [12.312, 3.814, 0.660], + [14.216, 1.424, 1.103], + [14.246, 1.144, 2.054], + [15.155, 1.542, 0.910]]) + + nblist.update(positions) + + def test_pairs(self, nblist): + + pairs = nblist.pairs + assert pairs.shape == (15, 2) + + def test_pair_mask(self, nblist): + + pair, mask = nblist.pair_mask + assert mask.shape == (15, ) + + def test_dr(self, nblist): + + dr = nblist.dr + assert dr.shape == (15, 3) + + def test_distance(self, nblist): + + assert nblist.distance.shape == (15, ) From a47f5ffb52947aacf77f7259b12dff986e2b59e1 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Wed, 11 May 2022 19:15:21 +0800 Subject: [PATCH 02/68] fix(generator): existing jax bond/angle generators --- dmff/api.py | 44 ++++++++++++-------------------------------- 1 file changed, 12 insertions(+), 32 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index fc8788231..16026cbeb 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1078,8 +1078,12 @@ def parseElement(element, hamiltonian): <\HarmonicBondForce> """ - generator = HarmonicBondJaxGenerator(hamiltonian) - hamiltonian.registerGenerator(generator) + existing = [f for f in hamiltonian._forces if isinstance(f, HarmonicBondJaxGenerator)] + if len(existing) == 0: + generator = HarmonicBondJaxGenerator(hamiltonian) + hamiltonian.registerGenerator(generator) + else: + generator = existing[0] for bondtype in element.findall("Bond"): generator.registerBondType(bondtype.attrib) @@ -1140,7 +1144,6 @@ def renderXML(self): return finfo - # register all parsers app.forcefield.parsers["HarmonicBondForce"] = HarmonicBondJaxGenerator.parseElement @@ -1169,8 +1172,12 @@ def parseElement(element, hamiltonian): <\HarmonicAngleForce> """ - generator = HarmonicAngleJaxGenerator(hamiltonian) - hamiltonian.registerGenerator(generator) + existing = [f for f in hamiltonian._forces if isinstance(f, HarmonicAngleJaxGenerator)] + if len(existing) == 0: + generator = HarmonicAngleJaxGenerator(hamiltonian) + hamiltonian.registerGenerator(generator) + else: + generator = existing[0] for bondtype in element.findall("Angle"): generator.registerAngleType(bondtype.attrib) @@ -2062,30 +2069,3 @@ def render(self, filename): tree = ET.ElementTree(root) tree.write(filename) - - -if __name__ == "__main__": - H = Hamiltonian("forcefield.xml") - generator = H.getGenerators()[0] - app.Topology.loadBondDefinitions("residues.xml") - pdb = app.PDBFile("../water1024.pdb") - rc = 4.0 - potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc * unit.angstrom) - pot_disp = potentials[0] - - positions = jnp.array(pdb.positions._value) * 10 - a, b, c = pdb.topology.getPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) * 10 - - # neighbor list - displacement_fn, shift_fn = space.periodic_general( - box, fractional_coordinates=False - ) - neighbor_list_fn = partition.neighbor_list( - displacement_fn, box, rc, 0, format=partition.OrderedSparse - ) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T - - param_grad = grad(pot_disp, argnums=3)(positions, box, pairs, generator.params) - print(param_grad) From 2c688f2da5eac219180a82c41796a7ca4bddb5b1 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Sat, 14 May 2022 11:03:49 +0800 Subject: [PATCH 03/68] fix: LJ bug; all classical code can be jitted; bug at test_gaff2_force --- dmff/api.py | 11 +- dmff/classical/inter.py | 28 +++-- tests/{ => test_classical}/test_classical.py | 103 ++++++++++++------- 3 files changed, 91 insertions(+), 51 deletions(-) rename tests/{ => test_classical}/test_classical.py (71%) diff --git a/dmff/api.py b/dmff/api.py index fc8788231..849bb1d88 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -8,20 +8,17 @@ from collections import defaultdict import xml.etree.ElementTree as ET from .admp.disp_pme import ADMPDispPmeForce -from .admp.multipole import convert_cart2harm, rot_local2global +from .admp.multipole import convert_cart2harm from .admp.pairwise import TT_damping_qq_c6_kernel, generate_pairwise_interaction from .admp.pairwise import slater_disp_damping_kernel, slater_sr_kernel, TT_damping_qq_kernel from .admp.pme import ADMPPmeForce -from .admp.spatial import generate_construct_local_frames -from .admp.recip import Ck_1, generate_pme_recip -from .utils import jit_condition from .classical.intra import ( HarmonicBondJaxForce, HarmonicAngleJaxForce, PeriodicTorsionJaxForce, ) from jax_md import space, partition -from jax import grad, vmap +from jax import grad import linecache import itertools from .classical.inter import ( @@ -30,7 +27,6 @@ CoulNoCutoffForce, CoulReactionFieldForce, ) - import sys @@ -1988,6 +1984,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): coulenergy = coulforce.generate_get_energy() def potential_fn(positions, box, pairs, params): + + positions = jnp.array(positions) + box = jnp.array(box) ljE = ljenergy( positions, diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index 7051c3903..e44724a16 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -1,4 +1,9 @@ -from dmff.admp.pairwise import distribute_scalar +import sys + +from dmff.utils import pair_buffer_scales, regularize_pairs +sys.path.append('/home/roy/work/DMFF') + + import jax.numpy as jnp from dmff.admp.pme import energy_pme, setup_ewald_parameters from dmff.admp.recip import generate_pme_recip @@ -59,6 +64,11 @@ def get_LJ_energy(dr_vec, sig, eps, box): return E def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): + + positions = jnp.array(positions) + pairs = regularize_pairs(pairs) + mask = pair_buffer_scales(pairs) + map_prm = jnp.array(self.map_prm) eps_m1 = jnp.repeat(epsilon.reshape((-1, 1)), epsilon.shape[0], axis=1) eps_m2 = eps_m1.T @@ -77,8 +87,8 @@ def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]] - prm_pair0 = self.map_prm[pairs[:, 0]] - prm_pair1 = self.map_prm[pairs[:, 1]] + prm_pair0 = map_prm[pairs[:, 0]] + prm_pair1 = map_prm[pairs[:, 1]] eps = eps_mat[prm_pair0, prm_pair1] sig = sig_mat[prm_pair0, prm_pair1] @@ -86,7 +96,7 @@ def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): E_inter = get_LJ_energy(dr_vec, sig, eps_scale, box) - return jnp.sum(E_inter) + return jnp.sum(E_inter * mask) return get_energy @@ -110,12 +120,16 @@ def get_coul_energy(dr_vec, chrgprod, box): return E def get_energy(positions, box, pairs, charges, mscales): + + pairs = regularize_pairs(pairs) + mask = pair_buffer_scales(pairs) + map_prm = jnp.array(self.map_prm) colv_pair = self.colvmap[pairs[:,0],pairs[:,1]] mscale_pair = mscales[colv_pair-1] - chrg_map0 = self.map_prm[pairs[:, 0]] - chrg_map1 = self.map_prm[pairs[:, 1]] + chrg_map0 = map_prm[pairs[:, 0]] + chrg_map1 = map_prm[pairs[:, 1]] charge0 = charges[chrg_map0] charge1 = charges[chrg_map1] chrgprod = charge0 * charge1 @@ -124,7 +138,7 @@ def get_energy(positions, box, pairs, charges, mscales): E_inter = get_coul_energy(dr_vec, chrgprod_scale, box) - return jnp.sum(E_inter) + return jnp.sum(E_inter * mask) return get_energy diff --git a/tests/test_classical.py b/tests/test_classical/test_classical.py similarity index 71% rename from tests/test_classical.py rename to tests/test_classical/test_classical.py index 81eea0c00..e11cd04d4 100644 --- a/tests/test_classical.py +++ b/tests/test_classical/test_classical.py @@ -5,20 +5,17 @@ import numpy as np import numpy.testing as npt from dmff.api import Hamiltonian -import dmff.api as api import pytest - -from dmff.classical.inter import LennardJonesForce +from jax import jit +from dmff import NeighborList class TestClassical: + @pytest.mark.parametrize( "pdb, prm, value", - [ - ("data/bond1.pdb", "data/bond1.xml", 1389.162109375), - #("data/bond2.pdb", "data/bond2.xml", 100.00), - ]) - def test_harmonic_bond_force(self, pdb, prm, value): + [("tests/data/lj2.pdb", "tests/data/lj2.xml", -1.85001802444458)]) + def test_lj_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) system = h.createPotential(pdb.topology, @@ -27,22 +24,23 @@ def test_harmonic_bond_force(self, pdb, prm, value): removeCMMotion=False) pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = np.array([[]], dtype=int) - bondE = h._potentials[0] - energy = bondE(pos, box, pairs, h.getGenerators()[0].params) + nblist = NeighborList(box, 4.0) + nblist.allocate(pos) + pairs = nblist.pairs + ljE = h._potentials[0] + energy = ljE(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) - + + energy = jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + @pytest.mark.parametrize( "pdb, prm, value", [ - ("data/proper1.pdb", "data/proper1.xml", 8.368000030517578), - ("data/proper2.pdb", "data/proper2.xml", 20.931230545), - ("data/impr1.pdb", "data/impr1.xml", 2.9460556507110596), - ("data/proper1.pdb", "data/wild1.xml", 8.368000030517578), - ("data/impr1.pdb", "data/wild2.xml", 2.9460556507110596), - #("data/tor2.pdb", "data/tor2.xml", 100.00) + ("tests/data/bond1.pdb", "tests/data/bond1.xml", 1389.162109375), + #("tests/data/bond2.pdb", "tests/data/bond2.xml", 100.00), ]) - def test_periodic_torsion_force(self, pdb, prm, value): + def test_harmonic_bond_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) system = h.createPotential(pdb.topology, @@ -55,11 +53,21 @@ def test_periodic_torsion_force(self, pdb, prm, value): bondE = h._potentials[0] energy = bondE(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) + + energy = jit(bondE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( "pdb, prm, value", - [("data/lj2.pdb", "data/lj2.xml", -1.85001802444458)]) - def test_lj_force(self, pdb, prm, value): + [ + ("tests/data/proper1.pdb", "tests/data/proper1.xml", 8.368000030517578), + ("tests/data/proper2.pdb", "tests/data/proper2.xml", 20.931230545), + ("tests/data/impr1.pdb", "tests/data/impr1.xml", 2.9460556507110596), + ("tests/data/proper1.pdb", "tests/data/wild1.xml", 8.368000030517578), + ("tests/data/impr1.pdb", "tests/data/wild2.xml", 2.9460556507110596), + #("tests/data/tor2.pdb", "tests/data/tor2.xml", 100.00) + ]) + def test_periodic_torsion_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) system = h.createPotential(pdb.topology, @@ -68,15 +76,17 @@ def test_lj_force(self, pdb, prm, value): removeCMMotion=False) pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = np.array([[0, 1], [0, 2], [0, 3], [1, 2], [1, 3], [2, 3]], - dtype=int) - ljE = h._potentials[0] - energy = ljE(pos, box, pairs, h.getGenerators()[0].params) + pairs = np.array([[]], dtype=int) + bondE = h._potentials[0] + energy = bondE(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + + energy = jit(bondE)(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( "pdb, prm, value", - [("data/lj3.pdb", "data/lj3.xml", -2.001220464706421)]) + [("tests/data/lj3.pdb", "tests/data/lj3.xml", -2.001220464706421)]) def test_lj_large_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) @@ -94,10 +104,13 @@ def test_lj_large_force(self, pdb, prm, value): ljE = h._potentials[0] energy = ljE(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) + + energy = jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( "pdb, prm, value", - [("data/lj2.pdb", "data/coul2.xml", 83.72177124023438)]) + [("tests/data/lj2.pdb", "tests/data/coul2.xml", 83.72177124023438)]) def test_coul_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) @@ -112,10 +125,13 @@ def test_coul_force(self, pdb, prm, value): coulE = h._potentials[0] energy = coulE(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) + + energy = jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( "pdb, prm, value", - [("data/lj3.pdb", "data/coul3.xml", -446.82037353515625)]) + [("tests/data/lj3.pdb", "tests/data/coul3.xml", -446.82037353515625)]) def test_coul_large_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) @@ -133,10 +149,13 @@ def test_coul_large_force(self, pdb, prm, value): coulE = h._potentials[0] energy = coulE(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) + + energy = jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( "pdb, prm, value", - [("data/lj3.pdb", "data/coul3-res.xml", -446.82037353515625)]) + [("tests/data/lj3.pdb", "tests/data/coul3-res.xml", -446.82037353515625)]) def test_coul_res_large_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) @@ -154,12 +173,15 @@ def test_coul_res_large_force(self, pdb, prm, value): coulE = h._potentials[0] energy = coulE(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) + + energy = jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( "pdb, prm, value", - [("data/lig.pdb", "data/lig-prm-single-lj.xml", 22.77804946899414)]) + [("tests/data/lig.pdb", "tests/data/lig-prm-single-lj.xml", 22.77804946899414)]) def test_gaff2_lj_force(self, pdb, prm, value): - app.Topology.loadBondDefinitions("data/lig-top.xml") + app.Topology.loadBondDefinitions("tests/data/lig-top.xml") pdb = app.PDBFile(pdb) h = Hamiltonian(prm) system = h.createPotential(pdb.topology, @@ -172,21 +194,23 @@ def test_gaff2_lj_force(self, pdb, prm, value): for ii in range(pos.shape[0]): for jj in range(ii + 1, pos.shape[0]): pairs.append((ii, jj)) - pairs = np.array(pairs, dtype=int) - pairs = np.array(pairs, dtype=int) + pairs = jnp.array(pairs, dtype=int) ljE = h._potentials[0] energy = ljE(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) + + energy = jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize("pdb, prm, values", [ - ("data/lig.pdb", ["data/gaff-2.11.xml", "data/lig-prm-lj.xml"], [ + ("tests/data/lig.pdb", ["tests/data/gaff-2.11.xml", "tests/data/lig-prm-lj.xml"], [ 174.16702270507812, 99.81585693359375, 99.0631103515625, 22.778038024902344 ]), - #("data/lig.pdb", ["data/gaff-2.11.xml", "data/lig-prm.xml"], []), + #("tests/data/lig.pdb", ["tests/data/gaff-2.11.xml", "tests/data/lig-prm.xml"], []), ]) def test_gaff2_force(self, pdb, prm, values): - app.Topology.loadBondDefinitions("data/lig-top.xml") + app.Topology.loadBondDefinitions("tests/data/lig-top.xml") pdb = app.PDBFile(pdb) h = Hamiltonian(*prm) system = h.createPotential(pdb.topology, @@ -204,5 +228,8 @@ def test_gaff2_force(self, pdb, prm, values): generators = h.getGenerators() be_ref, ae_ref, tore_ref, lj_ref = values for ne, energy in enumerate(h._potentials): - energy = energy(pos, box, pairs, h.getGenerators()[ne].params) - npt.assert_almost_equal(energy, values[ne], decimal=3) \ No newline at end of file + E = energy(pos, box, pairs, h.getGenerators()[ne].params) + npt.assert_almost_equal(E, values[ne], decimal=3) + + E = jit(energy)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(E, values[ne], decimal=3) \ No newline at end of file From ad46c6bc529b8e868b47951b17419c62e26e3a42 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Sat, 14 May 2022 11:14:51 +0800 Subject: [PATCH 04/68] fix test_gaff2_force bug --- tests/test_classical/test_classical.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/test_classical/test_classical.py b/tests/test_classical/test_classical.py index e11cd04d4..19cb5b724 100644 --- a/tests/test_classical/test_classical.py +++ b/tests/test_classical/test_classical.py @@ -231,5 +231,5 @@ def test_gaff2_force(self, pdb, prm, values): E = energy(pos, box, pairs, h.getGenerators()[ne].params) npt.assert_almost_equal(E, values[ne], decimal=3) - E = jit(energy)(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(E, values[ne], decimal=3) \ No newline at end of file + E = jit(energy)(pos, box, pairs, h.getGenerators()[ne].params) + npt.assert_almost_equal(E, values[ne], decimal=3) From c2bfb1c67981f07a8b664839319646e0522acbf1 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Tue, 17 May 2022 18:31:39 +0800 Subject: [PATCH 05/68] fix: non-differentiable error, move args check in the api.py --- dmff/api.py | 19 +++++++----- dmff/classical/inter.py | 18 +++++------ dmff/utils.py | 14 ++++++++- docs/dev_guide/arch.md | 3 +- tests/test_classical/test_classical.py | 41 +++++++++++++++++++------- 5 files changed, 64 insertions(+), 31 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 849bb1d88..989b77e48 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -7,6 +7,8 @@ import jax.numpy as jnp from collections import defaultdict import xml.etree.ElementTree as ET + +from dmff.utils import isinstance_jnp from .admp.disp_pme import ADMPDispPmeForce from .admp.multipole import convert_cart2harm from .admp.pairwise import TT_damping_qq_c6_kernel, generate_pairwise_interaction @@ -207,7 +209,7 @@ def renderXML(self): class ADMPDispPmeGenerator: - ''' + r''' This one computes the undamped C6/C8/C10 interactions u = \sum_{ij} c6/r^6 + c8/r^8 + c10/r^10 ''' @@ -312,7 +314,7 @@ def renderXML(self): app.forcefield.parsers["ADMPDispPmeForce"] = ADMPDispPmeGenerator.parseElement class QqTtDampingGenerator: - ''' + r''' This one calculates the tang-tonnies damping of charge-charge interaction E = \sum_ij exp(-B*r)*(1+B*r)*q_i*q_j/r ''' @@ -388,7 +390,7 @@ def renderXML(self): class SlaterDampingGenerator: - ''' + r''' This one computes the slater-type damping function for c6/c8/c10 dispersion E = \sum_ij (f6-1)*c6/r6 + (f8-1)*c8/r8 + (f10-1)*c10/r10 fn = f_tt(x, n) @@ -470,7 +472,7 @@ def renderXML(self): class SlaterExGenerator: - ''' + r''' This one computes the Slater-ISA type exchange interaction u = \sum_ij A * (1/3*(Br)^2 + Br + 1) ''' @@ -629,7 +631,7 @@ def registerAtomType(self, atom: dict): @staticmethod def parseElement(element, hamiltonian): - """ parse admp related parameters in XML file + r""" parse admp related parameters in XML file example: @@ -1064,7 +1066,7 @@ def registerBondType(self, bond): @staticmethod def parseElement(element, hamiltonian): - """parse section in XML file + r"""parse section in XML file example: @@ -1156,7 +1158,7 @@ def registerAngleType(self, angle): @staticmethod def parseElement(element, hamiltonian): - """ parse section in XML file + r""" parse section in XML file example: @@ -1985,7 +1987,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): def potential_fn(positions, box, pairs, params): - positions = jnp.array(positions) + isinstance_jnp(positions, box, params) + box = jnp.array(box) ljE = ljenergy( diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index e44724a16..849b781df 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -1,9 +1,4 @@ -import sys - from dmff.utils import pair_buffer_scales, regularize_pairs -sys.path.append('/home/roy/work/DMFF') - - import jax.numpy as jnp from dmff.admp.pme import energy_pme, setup_ewald_parameters from dmff.admp.recip import generate_pme_recip @@ -33,7 +28,7 @@ def __init__( self.r_switch = r_switch self.r_cut = r_cut - self.map_prm = map_prm + self.map_prm = jnp.array(map_prm) self.map_nbfix = map_nbfix self.ifPBC = isPBC self.ifNoCut = isNoCut @@ -65,10 +60,9 @@ def get_LJ_energy(dr_vec, sig, eps, box): def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): - positions = jnp.array(positions) pairs = regularize_pairs(pairs) mask = pair_buffer_scales(pairs) - map_prm = jnp.array(self.map_prm) + map_prm = self.map_prm eps_m1 = jnp.repeat(epsilon.reshape((-1, 1)), epsilon.shape[0], axis=1) eps_m2 = eps_m1.T @@ -183,6 +177,9 @@ def get_rf_energy(dr_vec, chrgprod, box): return E def get_energy(positions, box, pairs, charges, mscales): + + pairs = regularize_pairs(pairs) + mask = pair_buffer_scales(pairs) colv_pair = self.colvmap[pairs[:,0],pairs[:,1]] mscale_pair = mscales[colv_pair-1] @@ -197,7 +194,7 @@ def get_energy(positions, box, pairs, charges, mscales): E_inter = get_rf_energy(dr_vec, chrgprod_scale, box) - return jnp.sum(E_inter) + return jnp.sum(E_inter * mask) return get_energy @@ -212,7 +209,8 @@ def __init__(self, box, rc, ethresh, covalent_map): def generate_get_energy(self): def get_energy(positions, box, pairs, Q, mScales): - + # Not required regularize_pairs + # already done in the pme code return energy_pme( positions, box, diff --git a/dmff/utils.py b/dmff/utils.py index 1d5d9ac0d..7aa4dae2e 100644 --- a/dmff/utils.py +++ b/dmff/utils.py @@ -1,5 +1,5 @@ from dmff.settings import DO_JIT -from jax import jit, vmap +from jax import jit, vmap, tree_util import jax.numpy as jnp def jit_condition(*args, **kwargs): @@ -28,3 +28,15 @@ def pair_buffer_scales(p): p[0] - p[1], (p[0] - p[1] < 0, p[0] - p[1] >= 0), (lambda x: jnp.array(1), lambda x: jnp.array(0))) + + +def isinstance_jnp(*args): + + def _check(arg): + if not isinstance(arg, jnp.ndarray): + raise TypeError('all arguments must be jnp.array, \ + otherwise they won\'t be able to take derivatives \ + on these variables from outside of potential_fn anyway') + + for arg in args: + tree_util.tree_map(lambda arg: _check(arg), args[0]) diff --git a/docs/dev_guide/arch.md b/docs/dev_guide/arch.md index 6d86e88dd..e7e4811d1 100644 --- a/docs/dev_guide/arch.md +++ b/docs/dev_guide/arch.md @@ -137,6 +137,7 @@ returned to users: ```python def potential_fn(positions, box, pairs, params): + isinstance_jnp(positions, box, params) return bforce.get_energy( positions, box, pairs, params["k"], params["length"] ) @@ -145,7 +146,7 @@ self._jaxPotential = potential_fn ``` The `potential_fn` function only takes `(positions, box, pairs, params)` as explicit input arguments. All these arguments except -`pairs` (neighbor list) should be differentiable. Non differentiable parameters are passed into it by closure (see code convention section). +`pairs` (neighbor list) should be differentiable. A helper function `isinstance_jnp` in `utils.py` can check take-in arguments whether they are `jnp.array`. Non differentiable parameters are passed into it by closure (see code convention section). Meanwhile, if the generator needs to initialize multiple calculators (e.g. `NonBondedJaxGenerator` will call both `LJ` and `PME` calculators), `potential_fn` should return the summation of the results of all calculators. diff --git a/tests/test_classical/test_classical.py b/tests/test_classical/test_classical.py index 19cb5b724..71ec48d63 100644 --- a/tests/test_classical/test_classical.py +++ b/tests/test_classical/test_classical.py @@ -22,8 +22,8 @@ def test_lj_force(self, pdb, prm, value): nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) - pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) - box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) + box = jnp.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) nblist = NeighborList(box, 4.0) nblist.allocate(pos) pairs = nblist.pairs @@ -47,7 +47,7 @@ def test_harmonic_bond_force(self, pdb, prm, value): nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) - pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = np.array([[]], dtype=int) bondE = h._potentials[0] @@ -74,7 +74,7 @@ def test_periodic_torsion_force(self, pdb, prm, value): nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) - pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = np.array([[]], dtype=int) bondE = h._potentials[0] @@ -94,7 +94,7 @@ def test_lj_large_force(self, pdb, prm, value): nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) - pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = [] for ii in range(10): @@ -107,7 +107,26 @@ def test_lj_large_force(self, pdb, prm, value): energy = jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) - + + def test_lj_force(self): + pdb = app.PDBFile("tests/data/lj3.pdb") + h = Hamiltonian("tests/data/lj3.xml") + system = h.createPotential(pdb.topology, + nonbondedMethod=app.NoCutoff, + constraints=None, + removeCMMotion=False) + pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) + pairs = [] + for ii in range(10): + for jj in range(ii + 1, 10): + pairs.append((ii, jj)) + pairs = np.array(pairs, dtype=int) + ljE = h._potentials[0] + with pytest.raises(TypeError): + energy = ljE(pos, box, pairs, h.getGenerators()[0].params) + + @pytest.mark.parametrize( "pdb, prm, value", [("tests/data/lj2.pdb", "tests/data/coul2.xml", 83.72177124023438)]) @@ -118,7 +137,7 @@ def test_coul_force(self, pdb, prm, value): nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) - pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = np.array([[0, 1], [0, 2], [0, 3], [1, 2], [1, 3], [2, 3]], dtype=int) @@ -139,7 +158,7 @@ def test_coul_large_force(self, pdb, prm, value): nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) - pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = [] for ii in range(10): @@ -163,7 +182,7 @@ def test_coul_res_large_force(self, pdb, prm, value): nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) - pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = [] for ii in range(10): @@ -188,7 +207,7 @@ def test_gaff2_lj_force(self, pdb, prm, value): nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) - pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = [] for ii in range(pos.shape[0]): @@ -217,7 +236,7 @@ def test_gaff2_force(self, pdb, prm, values): nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) - pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[20.0, 0.0, 0.0], [0.0, 20.0, 0.0], [0.0, 0.0, 20.0]]) pairs = [] for ii in range(pos.shape[0]): From 9afbba2f8ef7ca33cc86678efbd4a12037d2a4d5 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Wed, 18 May 2022 15:13:40 +0800 Subject: [PATCH 06/68] fix: remove redundancy `box=jnp.array(box)`; confirm isinstance_jnp is jit-compatiable --- dmff/api.py | 5 +++-- tests/test_classical/test_classical.py | 7 +++++-- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 989b77e48..d8c7c24a5 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1987,10 +1987,11 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): def potential_fn(positions, box, pairs, params): + # check whether args passed into potential_fn are jnp.array and differentiable + # note this check will be optimized away by jit + # it is jit-compatiable isinstance_jnp(positions, box, params) - box = jnp.array(box) - ljE = ljenergy( positions, box, diff --git a/tests/test_classical/test_classical.py b/tests/test_classical/test_classical.py index 71ec48d63..162900bef 100644 --- a/tests/test_classical/test_classical.py +++ b/tests/test_classical/test_classical.py @@ -6,7 +6,7 @@ import numpy.testing as npt from dmff.api import Hamiltonian import pytest -from jax import jit +from jax import jit, make_jaxpr, grad from dmff import NeighborList @@ -108,7 +108,7 @@ def test_lj_large_force(self, pdb, prm, value): energy = jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) - def test_lj_force(self): + def test_lj_params_check(self): pdb = app.PDBFile("tests/data/lj3.pdb") h = Hamiltonian("tests/data/lj3.xml") system = h.createPotential(pdb.topology, @@ -125,6 +125,9 @@ def test_lj_force(self): ljE = h._potentials[0] with pytest.raises(TypeError): energy = ljE(pos, box, pairs, h.getGenerators()[0].params) + + energy = jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) # jit will optimized away type check + force = grad(jit(ljE))(pos, box, pairs, h.getGenerators()[0].params) @pytest.mark.parametrize( From 9dda8166f7ce9ccd721d58e073f9a5b5d5306a73 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Thu, 19 May 2022 21:14:22 +0800 Subject: [PATCH 07/68] refine(pme): code prettify --- dmff/admp/pme.py | 93 ++------------------- dmff/admp/recip.py | 198 ++++++++++++++------------------------------- 2 files changed, 65 insertions(+), 226 deletions(-) diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 2cde47a1c..10fb9b443 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -311,7 +311,6 @@ def energy_pme(positions, box, pairs, if lpme: ene_recip = pme_recip_fn(positions, box, Q_global_tot) - ene_self = pme_self(Q_global_tot, kappa, lmax) if lpol: @@ -688,7 +687,7 @@ def pme_real_kernel(dr, qiQI, qiQJ, qiUindI, qiUindJ, thole1, thole2, dmp, mscal Vij = jnp.stack((Vij0, Vij1, Vij2, Vij3, Vij4, Vij5, Vij6, Vij7, Vij8)) Vji = jnp.stack((Vji0, Vji1, Vji2, Vji3, Vji4, Vji5, Vji6, Vji7, Vji8)) else: - print('Error: Lmax must <= 2') + raise ValueError(f"Invalid lmax {lmax}. Valid values are 0, 1, 2") if lpol: return jnp.array(0.5) * (jnp.sum(qiQJ*Vij) + jnp.sum(qiQI*Vji)) + jnp.array(0.5) * (jnp.sum(qiUindJ*Vijdd) + jnp.sum(qiUindI*Vjidd)) @@ -739,25 +738,19 @@ def pme_real(positions, box, pairs, ene: pme realspace energy ''' - # expand pairwise parameters, from atomic parameters - # debug - # pairs = pairs[pairs[:, 0] < pairs[:, 1]] - pairs = regularize_pairs(pairs) + #***debug + # pairs = regularize_pairs(pairs) buffer_scales = pair_buffer_scales(pairs) + # buffer_scales = jnp.ones(pairs.shape[0]) box_inv = jnp.linalg.inv(box) r1 = distribute_v3(positions, pairs[:, 0]) r2 = distribute_v3(positions, pairs[:, 1]) - # r1 = positions[pairs[:, 0]] - # r2 = positions[pairs[:, 1]] Q_extendi = distribute_multipoles(Q_global, pairs[:, 0]) Q_extendj = distribute_multipoles(Q_global, pairs[:, 1]) - # Q_extendi = Q_global[pairs[:, 0]] - # Q_extendj = Q_global[pairs[:, 1]] nbonds = covalent_map[pairs[:, 0], pairs[:, 1]] indices = nbonds-1 mscales = distribute_scalar(mScales, indices) mscales = mscales * buffer_scales - # mscales = mScales[nbonds-1] if lpol: pol1 = distribute_scalar(pol, pairs[:, 0]) pol2 = distribute_scalar(pol, pairs[:, 1]) @@ -852,80 +845,4 @@ def pol_penalty(U_ind, pol): # this is to remove the singularity when pol=0 pol_pi = trim_val_0(pol) # pol_pi = pol/(jnp.exp((-pol+1e-08)*1e10)+1) + 1e-08/(jnp.exp((pol-1e-08)*1e10)+1) - return jnp.sum(0.5/pol_pi*(U_ind**2).T) * DIELECTRIC - - -def validation(pdb): - xml = 'mpidwater.xml' - pdbinfo = read_pdb(pdb) - serials = pdbinfo['serials'] - names = pdbinfo['names'] - resNames = pdbinfo['resNames'] - resSeqs = pdbinfo['resSeqs'] - positions = pdbinfo['positions'] - box = pdbinfo['box'] # a, b, c, α, β, γ - charges = pdbinfo['charges'] - positions = jnp.asarray(positions) - lx, ly, lz, _, _, _ = box - box = jnp.eye(3)*jnp.array([lx, ly, lz]) - - mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - - rc = 4 # in Angstrom - ethresh = 1e-4 - - n_atoms = len(serials) - - atomTemplate, residueTemplate = read_xml(xml) - atomDicts, residueDicts = init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplate, residueTemplate) - - Q = np.vstack( - [(atom.c0, atom.dX*10, atom.dY*10, atom.dZ*10, atom.qXX*300, atom.qYY*300, atom.qZZ*300, atom.qXY*300, atom.qXZ*300, atom.qYZ*300) for atom in atomDicts.values()] - ) - Q = jnp.array(Q) - Q_local = convert_cart2harm(Q, 2) - axis_type = np.array( - [atom.axisType for atom in atomDicts.values()] - ) - axis_indices = np.vstack( - [atom.axis_indices for atom in atomDicts.values()] - ) - covalent_map = assemble_covalent(residueDicts, n_atoms) - - - displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T - # pairs = pairs[pairs[:, 0] < pairs[:, 1]] - - lmax = 2 - - - # Finish data preparation - # ------------------------------------------------------------------------------------- - # kappa, K1, K2, K3 = setup_ewald_parameters(rc, ethresh, box) - # # for debugging - # kappa = 0.657065221219616 - # construct_local_frames_fn = generate_construct_local_frames(axis_type, axis_indices) - # energy_force_pme = value_and_grad(energy_pme) - # e, f = energy_force_pme(positions, box, pairs, Q_local, mScales, pScales, dScales, covalent_map, construct_local_frames_fn, kappa, K1, K2, K3, lmax) - # print('ok') - # e, f = energy_force_pme(positions, box, pairs, Q_local, mScales, pScales, dScales, covalent_map, construct_local_frames_fn, kappa, K1, K2, K3, lmax) - # print(e) - - pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax) - pme_force.update_env('kappa', 0.657065221219616) - - E, F = pme_force.get_forces(positions, box, pairs, Q_local, mScales) - print('ok') - E, F = pme_force.get_forces(positions, box, pairs, Q_local, mScales) - print(E) - return - - -# below is the validation code -if __name__ == '__main__': - validation(sys.argv[1]) + return jnp.sum(0.5/pol_pi*(U_ind**2).T) * DIELECTRIC \ No newline at end of file diff --git a/dmff/admp/recip.py b/dmff/admp/recip.py index d0932586f..60b99e915 100755 --- a/dmff/admp/recip.py +++ b/dmff/admp/recip.py @@ -6,15 +6,9 @@ from dmff.settings import DO_JIT from dmff.admp.pme import DIELECTRIC -# for debug -# from admp.parser import * -# from admp.multipole import * -# from admp.spatial import * -# from admp.pme import * -# from jax.config import config -# config.update("jax_enable_x64", True) -sqrt_pi = 1.7724538509055159 +sqrt_pi = np.sqrt(np.pi) + def generate_pme_recip(Ck_fn, kappa, gamma, pme_order, K1, K2, K3, lmax): @@ -49,7 +43,7 @@ def get_recip_vectors(N, box): """ Nj_Aji_star = (N.reshape((1, 3)) * jnp.linalg.inv(box)).T return Nj_Aji_star - + def u_reference(R_a, Nj_Aji_star): """ @@ -80,19 +74,25 @@ def bspline(u, order=pme_order): Computes the cardinal B-spline function """ if order == 6: - return jnp.piecewise(u, - [jnp.logical_and(u>=0, u<1.), - jnp.logical_and(u>=1, u<2.), - jnp.logical_and(u>=2, u<3.), - jnp.logical_and(u>=3, u<4.), - jnp.logical_and(u>=4, u<5.), - jnp.logical_and(u>=5, u<6.)], - [lambda u: u**5/120, - lambda u: u**5/120 - (u - 1)**5/20, - lambda u: u**5/120 + (u - 2)**5/8 - (u - 1)**5/20, - lambda u: u**5/120 - (u - 3)**5/6 + (u - 2)**5/8 - (u - 1)**5/20, - lambda u: u**5/24 - u**4 + 19*u**3/2 - 89*u**2/2 + 409*u/4 - 1829/20, - lambda u: -u**5/120 + u**4/4 - 3*u**3 + 18*u**2 - 54*u + 324/5] ) + return jnp.piecewise( + u, + [ + jnp.logical_and(u >= 0., u < 1.), + jnp.logical_and(u >= 1., u < 2.), + jnp.logical_and(u >= 2., u < 3.), + jnp.logical_and(u >= 3., u < 4.), + jnp.logical_and(u >= 4., u < 5.), + jnp.logical_and(u >= 5., u < 6.) + ], + [ + lambda u: u ** 5 / 120, + lambda u: u ** 5 / 120 - (u - 1) ** 5 / 20, + lambda u: u ** 5 / 120 + (u - 2) ** 5 / 8 - (u - 1) ** 5 / 20, + lambda u: u ** 5 / 120 - (u - 3) ** 5 / 6 + (u - 2) ** 5 / 8 - (u - 1) ** 5 / 20, + lambda u: u ** 5 / 24 - u ** 4 + 19 * u ** 3 / 2 - 89 * u ** 2 / 2 + 409 * u / 4 - 1829 / 20, + lambda u: -u ** 5 / 120 + u ** 4 / 4 - 3 * u ** 3 + 18 * u ** 2 - 54 * u + 324 / 5 + ] + ) def bspline_prime(u, order=pme_order): @@ -100,19 +100,25 @@ def bspline_prime(u, order=pme_order): Computes first derivative of the cardinal B-spline function """ if order == 6: - return jnp.piecewise(u, - [jnp.logical_and(u>=0., u<1.), - jnp.logical_and(u>=1., u<2.), - jnp.logical_and(u>=2., u<3.), - jnp.logical_and(u>=3., u<4.), - jnp.logical_and(u>=4., u<5.), - jnp.logical_and(u>=5., u<6.)], - [lambda u: u**4/24, - lambda u: u**4/24 - (u - 1)**4/4, - lambda u: u**4/24 + 5*(u - 2)**4/8 - (u - 1)**4/4, - lambda u: -5*u**4/12 + 6*u**3 - 63*u**2/2 + 71*u - 231/4, - lambda u: 5*u**4/24 - 4*u**3 + 57*u**2/2 - 89*u + 409/4, - lambda u: -u**4/24 + u**3 - 9*u**2 + 36*u - 54] ) + return jnp.piecewise( + u, + [ + jnp.logical_and(u >= 0., u < 1.), + jnp.logical_and(u >= 1., u < 2.), + jnp.logical_and(u >= 2., u < 3.), + jnp.logical_and(u >= 3., u < 4.), + jnp.logical_and(u >= 4., u < 5.), + jnp.logical_and(u >= 5., u < 6.) + ], + [ + lambda u: u ** 4 / 24, + lambda u: u ** 4 / 24 - (u - 1) ** 4 / 4, + lambda u: u ** 4 / 24 + 5 * (u - 2) ** 4 / 8 - (u - 1) ** 4 / 4, + lambda u: -5 * u ** 4 / 12 + 6 * u ** 3 - 63 * u ** 2 / 2 + 71 * u - 231 / 4, + lambda u: 5 * u ** 4 / 24 - 4 * u ** 3 + 57 * u ** 2 / 2 - 89 * u + 409 / 4, + lambda u: -u ** 4 / 24 + u ** 3 - 9 * u ** 2 + 36 * u - 54 + ] + ) def bspline_prime2(u, order=pme_order): @@ -120,19 +126,25 @@ def bspline_prime2(u, order=pme_order): Computes second derivate of the cardinal B-spline function """ if order == 6: - return jnp.piecewise(u, - [jnp.logical_and(u>=0., u<1.), - jnp.logical_and(u>=1., u<2.), - jnp.logical_and(u>=2., u<3.), - jnp.logical_and(u>=3., u<4.), - jnp.logical_and(u>=4., u<5.), - jnp.logical_and(u>=5., u<6.)], - [lambda u: u**3/6, - lambda u: u**3/6 - (u - 1)**3, - lambda u: 5*u**3/3 - 12*u**2 + 27*u - 19, - lambda u: -5*u**3/3 + 18*u**2 - 63*u + 71, - lambda u: 5*u**3/6 - 12*u**2 + 57*u - 89, - lambda u: -u**3/6 + 3*u**2 - 18*u + 36,] ) + return jnp.piecewise( + u, + [ + jnp.logical_and(u >= 0., u < 1.), + jnp.logical_and(u >= 1., u < 2.), + jnp.logical_and(u >= 2., u < 3.), + jnp.logical_and(u >= 3., u < 4.), + jnp.logical_and(u >= 4., u < 5.), + jnp.logical_and(u >= 5., u < 6.) + ], + [ + lambda u: u ** 3 / 6, + lambda u: u ** 3 / 6 - (u - 1) ** 3, + lambda u: 5 * u ** 3 / 3 - 12 * u ** 2 + 27 * u - 19, + lambda u: -5 * u ** 3 / 3 + 18 * u ** 2 - 63 * u + 71, + lambda u: 5 * u ** 3 / 6 - 12 * u ** 2 + 57 * u - 89, + lambda u: -u ** 3 / 6 + 3 * u ** 2 - 18 * u + 36 + ] + ) def theta_eval(u, M_u): @@ -458,93 +470,3 @@ def Ck_10(ksq, kappa, V): exp_x2 = jnp.exp(-x2) f = (15 - 6*x2 + 4*x4 - 8*x6)*exp_x2 + 8*x7*sqrt_pi*jsp.special.erfc(x) return sqrt_pi*jnp.pi/2/V*kappa**7 * f / 1260 - - -# def validation(pdb): -# jnp.set_printoptions(precision=32, suppress=True) -# xml = 'mpidwater.xml' -# pdbinfo = read_pdb(pdb) -# serials = pdbinfo['serials'] -# names = pdbinfo['names'] -# resNames = pdbinfo['resNames'] -# resSeqs = pdbinfo['resSeqs'] -# positions = pdbinfo['positions'] -# box = pdbinfo['box'] # a, b, c, α, β, γ -# charges = pdbinfo['charges'] -# positions = jnp.asarray(positions) -# lx, ly, lz, _, _, _ = box -# box = jnp.eye(3)*jnp.array([lx, ly, lz]) - -# rc = 4 # in Angstrom -# ethresh = 1e-4 - -# n_atoms = len(serials) - -# atomTemplate, residueTemplate = read_xml(xml) -# atomDicts, residueDicts = init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplate, residueTemplate) - -# Q = np.vstack( -# [(atom.c0, atom.dX*10, atom.dY*10, atom.dZ*10, atom.qXX*300, atom.qYY*300, atom.qZZ*300, atom.qXY*300, atom.qXZ*300, atom.qYZ*300) for atom in atomDicts.values()] -# ) -# Q = jnp.array(Q) -# Q_local = convert_cart2harm(Q, 2) -# axis_type = np.array( -# [atom.axisType for atom in atomDicts.values()] -# ) -# axis_indices = np.vstack( -# [atom.axis_indices for atom in atomDicts.values()] -# ) -# covalent_map = assemble_covalent(residueDicts, n_atoms) - - -# # invoke pme energy calculator -# # energy_pme(positions, box, Q_local, axis_type, axis_indices, nbr.idx, 2) -# lmax = 2 -# kappa, K1, K2, K3 = setup_ewald_parameters(rc, ethresh, box) -# # for debugging -# kappa = 0.657065221219616 -# construct_local_frames_fn = generate_construct_local_frames(axis_type, axis_indices) -# local_frames = construct_local_frames_fn(positions, box) -# Q_global = rot_local2global(Q_local, local_frames, lmax) - -# pme_order = 6 -# energy_force_pme_recip = value_and_grad(generate_pme_recip(Ck_1, kappa, False, pme_order, K1, K2, K3, lmax)) -# energy_force_pme_recip(positions, box, Q_global) -# print('ok') -# E, F = energy_force_pme_recip(positions, box, Q_global) -# print(E) - -# # construct the C list -# c_list = np.zeros((3,n_atoms)) -# nmol=int(n_atoms/3) -# for i in range(nmol): -# a = i*3 -# b = i*3+1 -# c = i*3+2 -# c_list[0][a]=37.19677405 -# c_list[0][b]=7.6111103 -# c_list[0][c]=7.6111103 -# c_list[1][a]=85.26810658 -# c_list[1][b]=11.90220148 -# c_list[1][c]=11.90220148 -# c_list[2][a]=134.44874488 -# c_list[2][b]=15.05074749 -# c_list[2][c]=15.05074749 -# energy_force_d6_recip = value_and_grad(generate_pme_recip(Ck_6, kappa, True, pme_order, K1, K2, K3, 0)) -# energy_force_d8_recip = value_and_grad(generate_pme_recip(Ck_8, kappa, True, pme_order, K1, K2, K3, 0)) -# energy_force_d10_recip = value_and_grad(generate_pme_recip(Ck_10, kappa, True, pme_order, K1, K2, K3, 0)) -# E6, F6 = energy_force_d6_recip(positions, box, c_list[0, :, jnp.newaxis]) -# E8, F6 = energy_force_d8_recip(positions, box, c_list[1, :, jnp.newaxis]) -# E10, F10 = energy_force_d10_recip(positions, box, c_list[2, :, jnp.newaxis]) -# print('ok') -# E6, F6 = energy_force_d6_recip(positions, box, c_list[0, :, jnp.newaxis]) -# E8, F6 = energy_force_d8_recip(positions, box, c_list[1, :, jnp.newaxis]) -# E10, F10 = energy_force_d10_recip(positions, box, c_list[2, :, jnp.newaxis]) -# print(E6, E8, E10) -# print(E6 + E8 + E10) -# return - - -# # validation code -# if __name__ == '__main__': -# validation(sys.argv[1]) From 637e859f9474942cead1057c538d224664f967e7 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Thu, 19 May 2022 21:15:16 +0800 Subject: [PATCH 08/68] refine(utils): code prettify --- dmff/utils.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/dmff/utils.py b/dmff/utils.py index 1d5d9ac0d..19234ddb2 100644 --- a/dmff/utils.py +++ b/dmff/utils.py @@ -25,6 +25,7 @@ def regularize_pairs(p): @vmap def pair_buffer_scales(p): return jnp.piecewise( - p[0] - p[1], - (p[0] - p[1] < 0, p[0] - p[1] >= 0), - (lambda x: jnp.array(1), lambda x: jnp.array(0))) + p[0] - p[1], + (p[0] - p[1] < 0, p[0] - p[1] >= 0), + (lambda x: jnp.array(1), lambda x: jnp.array(0)) + ) From 87e79cef48836d0326f9539ded9c87466f7c7100 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Thu, 19 May 2022 21:15:50 +0800 Subject: [PATCH 09/68] add(nblist): add jit and auto update nblist --- dmff/common/nblist.py | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index 74adcd967..7cb5f9437 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -1,7 +1,8 @@ -from jax_md import space, partition import jax.numpy as jnp +from jax_md import space, partition +from dmff.utils import jit_condition from dmff.utils import regularize_pairs -import jax.numpy as jnp + class NeighborList: @@ -16,6 +17,7 @@ def __init__(self, box, rc) -> None: self.rc = rc self.displacement_fn, self.shift_fn = space.periodic_general(box, fractional_coordinates=False) self.neighborlist_fn = partition.neighbor_list(self.displacement_fn, box, rc, 0, format=partition.OrderedSparse) + self.nblist = None def allocate(self, positions: jnp.ndarray): """ A function to allocate a new neighbor list. This function cannot be compiled, since it uses the values of positions to infer the shapes. @@ -26,7 +28,10 @@ def allocate(self, positions: jnp.ndarray): Returns: jax_md.partition.NeighborList """ - self.nblist = self.neighborlist_fn.allocate(positions) + if self.nblist is None: + self.nblist = self.neighborlist_fn.allocate(positions) + else: + self.update(positions) return self.nblist def update(self, positions: jnp.ndarray): @@ -38,7 +43,8 @@ def update(self, positions: jnp.ndarray): Returns: jax_md.partition.NeighborList """ - self.nblist.update(positions) + jit_deco = jit_condition() + jit_deco(self.nblist.update)(positions) return self.nblist From a1721a9385d8e32844061f69a1e295370ba708f0 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Thu, 19 May 2022 21:16:11 +0800 Subject: [PATCH 10/68] refine(classical): rm unused import --- dmff/classical/intra.py | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/dmff/classical/intra.py b/dmff/classical/intra.py index 48327d961..d68ba973f 100644 --- a/dmff/classical/intra.py +++ b/dmff/classical/intra.py @@ -1,9 +1,5 @@ -import sys -import numpy as np -import jax import jax.numpy as jnp -from jax import grad, value_and_grad, vmap, jit -from jax.scipy.special import erf +from jax import grad, value_and_grad, vmap def distance(p1v, p2v): From ab17cf2e78fcbe30f981ff60aad4d258dbc8eee4 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Thu, 19 May 2022 21:17:54 +0800 Subject: [PATCH 11/68] refactor(classical): add dispCorr --- dmff/classical/inter.py | 268 ++++++++++++++++++++++++---------------- 1 file changed, 161 insertions(+), 107 deletions(-) diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index 7051c3903..4d5b8f2b2 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -1,14 +1,16 @@ -from dmff.admp.pairwise import distribute_scalar +from typing import Iterable + +import numpy as np import jax.numpy as jnp -from dmff.admp.pme import energy_pme, setup_ewald_parameters +from jax.scipy.special import erfc, erf +from dmff.utils import pair_buffer_scales +from dmff.admp.pme import energy_pme, setup_ewald_parameters, pme_real from dmff.admp.recip import generate_pme_recip from dmff.admp.spatial import v_pbc_shift -import numpy as np -import jax.numpy as jnp -from jax import grad from dmff.admp.recip import generate_pme_recip, Ck_1 from dmff.admp.pme import DIELECTRIC + ONE_4PI_EPS0 = DIELECTRIC * 0.1 @@ -20,9 +22,9 @@ def __init__( map_prm, map_nbfix, colvmap, - isSwitch=False, - isPBC=True, - isNoCut=False, + isSwitch: bool = False, + isPBC: bool = True, + isNoCut: bool = False ) -> None: self.isSwitch = isSwitch self.r_switch = r_switch @@ -40,9 +42,10 @@ def get_LJ_energy(dr_vec, sig, eps, box): dr_vec = v_pbc_shift(dr_vec, box, jnp.linalg.inv(box)) dr_norm = jnp.linalg.norm(dr_vec, axis=1) if not self.ifNoCut: - sig = sig[dr_norm <= self.r_cut] - eps = eps[dr_norm <= self.r_cut] - dr_norm = dr_norm[dr_norm <= self.r_cut] + msk = dr_norm <= self.r_cut + sig = sig[msk] + eps = eps[msk] + dr_norm = dr_norm[msk] dr_inv = 1.0 / dr_norm sig_dr = sig * dr_inv @@ -51,11 +54,10 @@ def get_LJ_energy(dr_vec, sig, eps, box): E = 4.0 * eps * (sig_dr12 - sig_dr6) if self.isSwitch: - x = (dr_norm - self.r_switch) / (self.r_cut - self.r_switch) S = 1 - 6. * x ** 5 + 15. * x ** 4 - 10. * x ** 3 jnp.where(dr_norm > self.r_switch, E, E * S) - + return E def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): @@ -74,7 +76,6 @@ def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): colv_pair = self.colvmap[pairs[:,0],pairs[:,1]] mscale_pair = mscales[colv_pair-1] # in mscale vector, the 0th item is 1-2 scale, the 1st item is 1-3 scale, etc... - dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]] prm_pair0 = self.map_prm[pairs[:, 0]] @@ -91,6 +92,45 @@ def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): return get_energy +class LennardJonesLongRangeForce: + def __init__( + self, + r_cut: float, + map_prm: Iterable[int], + map_nbfix: Iterable[int], + countMat: np.ndarray + ): + self.r_cut = r_cut + self.map_prm = map_prm + self.map_nbfix = map_nbfix + self.countMat = countMat + self.numParticles = len(map_prm) + + def generate_get_energy(self): + def get_energy(box, epsilon, sigma, epsfix, sigfix): + + eps_m1 = jnp.repeat(epsilon.reshape((-1, 1)), epsilon.shape[0], axis=1) + eps_m2 = eps_m1.T + eps_mat = jnp.sqrt(eps_m1 * eps_m2) + sig_m1 = jnp.repeat(sigma.reshape((-1, 1)), sigma.shape[0], axis=1) + sig_m2 = sig_m1.T + sig_mat = (sig_m1 + sig_m2) * 0.5 + + eps_mat = eps_mat.at[self.map_nbfix[:, 0], self.map_nbfix[:, 1]].set(epsfix) + eps_mat = eps_mat.at[self.map_nbfix[:, 1], self.map_nbfix[:, 0]].set(epsfix) + sig_mat = sig_mat.at[self.map_nbfix[:, 0], self.map_nbfix[:, 1]].set(sigfix) + sig_mat = sig_mat.at[self.map_nbfix[:, 1], self.map_nbfix[:, 0]].set(sigfix) + + volume = jnp.linalg.det(box) + + c6Mat = 4 * eps_mat * jnp.power(sig_mat, 6) + c6 = jnp.sum(c6Mat * self.countMat) / jnp.sum(self.countMat) + dispCorrEnergy = -2 / 3 * jnp.pi * self.numParticles * self.numParticles / volume * c6 / jnp.power(self.r_cut, 3) + return dispCorrEnergy + + return get_energy + + class CoulNoCutoffForce: # E=\frac{{q}_{1}{q}_{2}}{4\pi\epsilon_0\epsilon_1 r} @@ -189,113 +229,127 @@ def get_energy(positions, box, pairs, charges, mscales): class CoulombPMEForce: - def __init__(self, box, rc, ethresh, covalent_map): + def __init__( + self, + r_cut: float, + map_prm: Iterable[int], + colv_map: np.ndarray, + ethresh: float, + pme_order: int = 6 + ): + self.r_cut = r_cut + self.map_prm = map_prm + self.ethresh = ethresh + self.pme_order = pme_order + self.colv_map = colv_map + self.lmax = 0 - self.kappa, self.K1, self.K2, self.K3 = setup_ewald_parameters(rc, ethresh, box) + def generate_get_energy(self): + + def get_energy(positions, box, pairs, charges, mscales): + # kappa, K1, K2, K3 = setup_ewald_parameters(self.r_cut, self.ethresh, box) + # print(kappa, K1, K2, K3) + kappa = 3.458910000000000 / 10 + K1 = 33 + K2 = 33 + K3 = 33 + self.r_cut = 1.0 + + atomCharges = charges[self.map_prm[np.arange(positions.shape[0])]] + atomChargesT = atomCharges.reshape(-1, 1) + # # print(mscales) + + bufscales = pair_buffer_scales(pairs) + + # mscales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0], dtype=jnp.float32) # debug + colv_pair = self.colv_map[pairs[:, 0], pairs[:, 1]] + mscale_pair = mscales[colv_pair-1] - self.covalent_map = covalent_map - self.refresh_calculator() - def generate_get_energy(self): - def get_energy(positions, box, pairs, Q, mScales): + + dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]] + dr_vec = v_pbc_shift(dr_vec, box, jnp.linalg.inv(box)) + + dr_norm = jnp.linalg.norm(dr_vec, axis=1) + + + # msk = dr_norm <= self.r_cut + + # dr_norm = dr_norm[msk] + # erfc_dr = erfc(dr_norm * kappa) + + chgprod = atomCharges[pairs[:, 0]] * atomCharges[pairs[:, 1]] + erf_dr = erf(dr_norm * kappa * 10) + ene = chgprod * (mscale_pair - erf_dr) / dr_norm * bufscales * ONE_4PI_EPS0 + print(jnp.sum(ene)) + + # chgprod = chgprod[msk] + # mscale_pair = mscale_pair[msk] + # ene_vec = chgprod * erfc_dr / dr_norm * ONE_4PI_EPS0 * mscale_pair + # short_range_ene = jnp.sum(ene_vec) + # print("Short Range:", short_range_ene) + # self_corr_ene = -ONE_4PI_EPS0 * kappa / jnp.sqrt(jnp.pi) * jnp.sum(atomCharges ** 2) + # # 1-2, 1-3 excl + # excl_msk = jnp.logical_and( + # jnp.logical_or( + # jnp.logical_or(colv_pair == 1, colv_pair == 2), + # colv_pair == 3 + # ), + # bufscales + # ) + # excl_ene_vec = -chgprod * (1 - erfc_dr) / dr_norm * ONE_4PI_EPS0 + # excl_ene = jnp.sum(excl_ene_vec[excl_msk]) + + # self_corr_ene += excl_ene + # print("Self Corr:", self_corr_ene) + # # print(jnp.mean(erfc_dr)) + + # # # dr_shift = erfc(kappa * self.r_cut) / self.r_cut + # # # ewald_shift = jnp.sum(chgprod * dr_shift * ONE_4PI_EPS0 * mscale_pair) + # # # print("Shift:", ewald_shift) + # # # short_range_ene -= ewald_shift + # dipole = jnp.sum(atomChargesT * positions, axis=0) + # # # ene_dipole = jnp.dot(dipole, dipole.T) * ONE_4PI_EPS0 + # # # print(ene_dipole) + # print(-jnp.sum(dipole ** 2) * ONE_4PI_EPS0 * 3 * jnp.pi / 2 / jnp.linalg.det(box)) + # # # print(atomCharges) + + pme_recip_fn = generate_pme_recip( + Ck_fn=Ck_1, + kappa=kappa, + gamma=False, + pme_order=self.pme_order, + K1=K1, + K2=K2, + K3=K3, + lmax=self.lmax, + ) + # ene_recip = pme_recip_fn(positions, box, atomChargesT) * 0.1 + # print("Coul. recip:", ene_recip) + + # return short_range_ene + self_corr_ene + ene_recip + return energy_pme( - positions, - box, + positions * 10, + box * 10, pairs, - Q, + atomChargesT, None, None, None, - mScales, + mscales, None, None, - self.covalent_map, + self.colv_map, None, - self.pme_recip, - self.kappa, - self.K1, - self.K2, - self.K3, + pme_recip_fn, + kappa, + K1, + K2, + K3, self.lmax, False, ) return get_energy - - def refresh_calculator(self): - - self.construct_local_frames = None - lmax = 0 - self.pme_recip = generate_pme_recip( - Ck_1, self.kappa, False, self.pme_order, self.K1, self.K2, self.K3, lmax - ) - - self.get_energy = self.genreate_get_energy() - - return - - -if __name__ == "__main__": - - # atoms: 0, 1, 2, 3 - # exclusion: 0 - 1, 2 - 3 - # nbfix: 0 - 3 (3., 0.3) - positions = jnp.array([[0, 0, 0], [1, 0, 0], [0, 1, 0], [1, 0, 1]], dtype=float) - p_ref = np.array([[0, 0, 0], [1, 0, 0], [0, 1, 0], [1, 0, 1]], dtype=float) - - box = jnp.array([[10, 0, 0], [0, 10, 0], [0, 0, 10]]) - - pairs = np.array([[0, 1], [0, 2], [1, 2], [1, 3], [2, 3]]) - covalent_map = np.array( - [[0, 1, 1, 0], [1, 0, 1, 1], [1, 1, 0, 1], [0, 1, 1, 0]] - ) # NOTE:not sure - pairs_ref = np.array([[0, 2], [0, 3], [1, 2], [1, 3]]) - - epsilon = jnp.array([1.0, 2.0]) - sigma = jnp.array([0.5, 0.6]) - - map_prm = np.array([0, 0, 1, 1]) - map_nbfix = np.array([[0, 3]]) - epsfix = jnp.array([3.0]) - sigfix = jnp.array([0.8]) - map_exclusion = np.array([[0, 1], [2, 3]]) - scale_exclusion = jnp.array([1.0, 1.0]) - map_14 = np.array([[]]) - - lj = LennardJonesForce(0, 3, map_prm, map_nbfix, map_exclusion, scale_exclusion) - get_energy = lj.generate_get_energy() - - E = get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix) - - # Eref - eps0 = epsilon[map_prm[pairs_ref[:, 0]]] - eps1 = epsilon[map_prm[pairs_ref[:, 1]]] - sig0 = sigma[map_prm[pairs_ref[:, 0]]] - sig1 = sigma[map_prm[pairs_ref[:, 1]]] - - eps = np.sqrt(eps0 * eps1) - sig = (sig0 + sig1) / 2.0 - p0 = p_ref[pairs_ref[:, 0]] - p1 = p_ref[pairs_ref[:, 1]] - dr_vec = p1 - p0 - dr = np.sqrt(np.power(dr_vec, 2).sum(axis=1)) - sig_dr = sig / dr - Eref = 4.0 * eps * (np.power(sig_dr, 12) - np.power(sig_dr, 6)) - Eref = Eref.sum() - dr_fix = p_ref[0] - p_ref[3] - dr_fix = np.sqrt((dr_fix * dr_fix).sum()) - Eref += 4.0 * 3.0 * ((0.3 / dr_fix) ** 12 - (0.3 / dr_fix) ** 6) - - print(E, "vs", Eref) - F = grad(get_energy)(positions, box, pairs, epsilon, sigma, epsfix, sigfix) - print(F) - - # test PME - rc = 4 - ethresh = 1e-4 - mScales = np.array([1.0, 1.0, 1.0]) - Q = np.array([0.1, 0.1]) - pme = CoulombPMEForce(box, rc, ethresh) - get_energy = pme.generate_get_energy() - E = get_energy(positions, box, pairs, Q, mScales) From 622d3fb13ef3b6f7e823e38c9aea7b2e665756ec Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Thu, 19 May 2022 21:18:22 +0800 Subject: [PATCH 12/68] add(classical): add free energy support --- dmff/api.py | 291 +++++++++++++++++++++++++-------- dmff/classical/fep.py | 370 ++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 589 insertions(+), 72 deletions(-) create mode 100644 dmff/classical/fep.py diff --git a/dmff/api.py b/dmff/api.py index 16026cbeb..f03ae516c 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1,37 +1,40 @@ -#!/usr/bin/env python +import sys +import linecache +import itertools +from collections import defaultdict +import xml.etree.ElementTree as ET + +import numpy as np +import jax.numpy as jnp + import openmm as mm import openmm.app as app import openmm.unit as unit import openmm.app.element as elem -import numpy as np -import jax.numpy as jnp -from collections import defaultdict -import xml.etree.ElementTree as ET -from .admp.disp_pme import ADMPDispPmeForce -from .admp.multipole import convert_cart2harm, rot_local2global -from .admp.pairwise import TT_damping_qq_c6_kernel, generate_pairwise_interaction -from .admp.pairwise import slater_disp_damping_kernel, slater_sr_kernel, TT_damping_qq_kernel -from .admp.pme import ADMPPmeForce -from .admp.spatial import generate_construct_local_frames -from .admp.recip import Ck_1, generate_pme_recip -from .utils import jit_condition -from .classical.intra import ( + +from dmff.admp.disp_pme import ADMPDispPmeForce +from dmff.admp.multipole import convert_cart2harm +from dmff.admp.pairwise import TT_damping_qq_c6_kernel, generate_pairwise_interaction +from dmff.admp.pairwise import slater_disp_damping_kernel, slater_sr_kernel, TT_damping_qq_kernel +from dmff.admp.pme import ADMPPmeForce, setup_ewald_parameters +from dmff.classical.intra import ( HarmonicBondJaxForce, HarmonicAngleJaxForce, PeriodicTorsionJaxForce, ) -from jax_md import space, partition -from jax import grad, vmap -import linecache -import itertools -from .classical.inter import ( - CoulombPMEForce, +from dmff.classical.inter import ( LennardJonesForce, + LennardJonesLongRangeForce, + CoulombPMEForce, CoulNoCutoffForce, CoulReactionFieldForce, ) - -import sys +from dmff.classical.fep import ( + LennardJonesFreeEnergyForce, + LennardJonesLongRangeFreeEnergyForce, + CoulombPMEFreeEnergyForce +) +from dmff.utils import jit_condition class XMLNodeInfo: @@ -45,24 +48,20 @@ def __init__(self, name): def addAttribute(self, key, value): self.attributes[key] = value - def __init__(self, name): self.name = name self.attributes = {} - self.elements = [] - + self.elements = [] def addAttribute(self, key, value): self.attributes[key] = value - def addElement(self, name, info): element = self.XMLElementInfo(name) for k, v in info.items(): element.addAttribute(k, v) self.elements.append(element) - def modResidue(self, residue, atom, key, value): pass @@ -101,6 +100,7 @@ def findAtomTypeTexts(attribs, num): break return typetxt + class ADMPDispGenerator: def __init__(self, hamiltonian): self.ff = hamiltonian @@ -1840,8 +1840,6 @@ def parseElement(element, ff): """ existing = [f for f in ff._forces if isinstance(f, NonbondJaxGenerator)] - # TODO: useDispersionCorrection - if len(existing) == 0: generator = NonbondJaxGenerator( ff, @@ -1857,12 +1855,6 @@ def parseElement(element, ff): # or abs(generator.lj14scale - float(element.attrib['lj14scale'])) > NonbondedGenerator.SCALETOL # ): # raise ValueError('Found multiple NonbondedForce tags with different 1-4 scales') - # if ( - # generator.useDispersionCorrection is not None - # and useDispersionCorrection is not None - # and generator.useDispersionCorrection != useDispersionCorrection - # ): - # raise ValueError('Found multiple NonbondedForce tags with different useDispersionCorrection settings.') excludedParams = [ node.attrib["name"] for node in element.findall("UseAttributeFromResidue") ] @@ -1921,7 +1913,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): raise mm.OpenMMException( "AtomType of %s mismatched in NonbondedForce" % (str(atom)) ) - map_lj = np.array(map_lj, dtype=int) + map_lj = jnp.array(map_lj, dtype=int) self.ifChargeFromResidue = False if "charge" in self.useAttributeFromResidue: @@ -1947,9 +1939,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): else: map_charge = map_lj - # nbfix! + # TODO: implement NBFIX map_nbfix = [] - # implement it later map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) colv_map = build_covalent_map(data, 6) @@ -1969,48 +1960,203 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): else: r_switch = r_cut ifSwitch = False - ljforce = LennardJonesForce( - r_switch, - r_cut, - map_lj, - map_nbfix, - colv_map, - isSwitch=ifSwitch, - isPBC=ifPBC, - isNoCut=isNoCut, - ) + + # Free Energy Settings # + isFreeEnergy = args.get("isFreeEnergy", False) + if isFreeEnergy: + vdwLambda = args.get("vdwLambda", 0.0) + coulLambda = args.get("coulLambda", 0.0) + ifStateA = args.get("ifStateA", True) + + # soft-cores + vdwSoftCore = args.get("vdwSoftCore", False) + coulSoftCore = args.get("coulSoftCore", False) + scAlpha = args.get("scAlpha", 0.0) + scSigma = args.get("scSigma", 0.0) + + # couple + coupleIndex = args.get("coupleIndex", []) + if len(coupleIndex) > 0: + coupleMask = [False for _ in range(len(data.atoms))] + for atomIndex in coupleIndex: + coupleMask[atomIndex] = True + coupleMask = jnp.array(coupleMask, dtype=bool) + else: + coupleMask = None + + if not isFreeEnergy: + ljforce = LennardJonesForce( + r_switch, + r_cut, + map_lj, + map_nbfix, + colv_map, + isSwitch=ifSwitch, + isPBC=ifPBC, + isNoCut=isNoCut + ) + else: + ljforce = LennardJonesFreeEnergyForce( + r_switch, + r_cut, + map_lj, + map_nbfix, + colv_map, + isSwitch=ifSwitch, + isPBC=ifPBC, + isNoCut=isNoCut, + feLambda=vdwLambda, + coupleMask=coupleMask, + useSoftCore=vdwSoftCore, + ifStateA=ifStateA, + sc_alpha=scAlpha, + sc_sigma=scSigma + ) + ljenergy = ljforce.generate_get_energy() - if nonbondedMethod is not app.PME: - # do not use PME - if nonbondedMethod in [app.CutoffPeriodic, app.CutoffNonPeriodic]: - # use Reaction Field - coulforce = CoulReactionFieldForce(r_cut, map_charge, colv_map, isPBC=ifPBC) - if nonbondedMethod is app.NoCutoff: - # use NoCutoff - coulforce = CoulNoCutoffForce(map_charge, colv_map) + # dispersion correction + useDispersionCorrection = args.get("useDispersionCorrection", True) + if useDispersionCorrection: + numTypes = len(self.types) + countVec = np.zeros(numTypes, dtype=int) + countMat = np.zeros((numTypes, numTypes), dtype=int) + types, count = np.unique(map_lj, return_counts=True) + + for typ, cnt in zip(types, count): + countVec[typ] += cnt + for i in range(numTypes): + for j in range(i, numTypes): + if i != j: + countMat[i, j] = countVec[i] * countVec[j] + else: + countMat[i, i] = countVec[i] * (countVec[i] - 1) // 2 + assert np.sum(countMat) == len(map_lj) * (len(map_lj) - 1) // 2 + + if not isFreeEnergy: + ljDispCorrForce = LennardJonesLongRangeForce( + r_cut, + map_lj, + map_nbfix, + countMat + ) + else: + ljDispCorrForce = LennardJonesLongRangeFreeEnergyForce( + r_cut, + map_lj, + map_nbfix, + countMat, + vdwLambda, + ifStateA, + coupleMask + ) + ljDispEnergyFn = ljDispCorrForce.generate_get_energy() + + if not isFreeEnergy: + if nonbondedMethod is not app.PME: + # do not use PME + if nonbondedMethod in [app.CutoffPeriodic, app.CutoffNonPeriodic]: + # use Reaction Field + coulforce = CoulReactionFieldForce(r_cut, map_charge, colv_map, isPBC=ifPBC) + if nonbondedMethod is app.NoCutoff: + # use NoCutoff + coulforce = CoulNoCutoffForce(map_charge, colv_map) + else: + coulforce = CoulombPMEForce(r_cut, map_charge, colv_map, self.ethresh) else: - coulforce = CoulombPMEForce(box, r_cut, self.ethresh, colv_map) + assert nonbondedMethod is app.PME, "Only PME is supported for free energy" + kappa, K1, K2, K3 = setup_ewald_parameters(r_cut, 1e-6, box / 10) + kappa = 3.458910000000000 + K1, K2, K3 = 42, 42, 42 + coulforce = CoulombPMEFreeEnergyForce( + r_cut, + map_charge, + colv_map, + kappa, + (K1, K2, K3), + coulLambda, + ifStateA=ifStateA, + coupleMask=coupleMask, + useSoftCore=coulSoftCore, + sc_alpha=scAlpha, + sc_sigma=scSigma + ) coulenergy = coulforce.generate_get_energy() - def potential_fn(positions, box, pairs, params): + if not isFreeEnergy: + def potential_fn(positions, box, pairs, params): - ljE = ljenergy( - positions, - box, - pairs, - params["epsilon"], - params["sigma"], - params["epsfix"], - params["sigfix"], - mscales_lj - ) - coulE = coulenergy(positions, box, pairs, params["charge"], mscales_coul) + ljE = ljenergy( + positions, + box, + pairs, + params["epsilon"], + params["sigma"], + params["epsfix"], + params["sigfix"], + mscales_lj + ) + coulE = coulenergy( + positions, + box, + pairs, + params["charge"], + mscales_coul + ) - return ljE + coulE + if useDispersionCorrection: + ljDispEnergy = ljDispEnergyFn( + box, + params['epsilon'], + params['sigma'], + params['epsfix'], + params['sigfix'] + ) - self._jaxPotential = potential_fn + return ljE + coulE + ljDispEnergy + else: + return ljE + coulE + + self._jaxPotential = potential_fn + else: + # Free Energy + @jit_condition() + def potential_fn(positions, box, pairs, params, vdwLambda, coulLambda): + ljE = ljenergy( + positions, + box, + pairs, + params["epsilon"], + params["sigma"], + params["epsfix"], + params["sigfix"], + mscales_lj, + vdwLambda + ) + coulE = coulenergy( + positions, + box, + pairs, + params["charge"], + mscales_coul, + coulLambda + ) + + if useDispersionCorrection: + ljDispEnergy = ljDispEnergyFn( + box, + params['epsilon'], + params['sigma'], + params['epsfix'], + params['sigfix'], + vdwLambda + ) + return ljE + coulE + ljDispEnergy + else: + return ljE + coulE + + self._jaxPotential = potential_fn def getJaxPotential(self): return self._jaxPotential @@ -2049,7 +2195,8 @@ def createPotential( try: potentialImpl = generator.getJaxPotential() self._potentials.append(potentialImpl) - except: + except Exception as e: + print(e) pass return [p for p in self._potentials] diff --git a/dmff/classical/fep.py b/dmff/classical/fep.py new file mode 100644 index 000000000..f17712d97 --- /dev/null +++ b/dmff/classical/fep.py @@ -0,0 +1,370 @@ +from typing import Callable, Union, Optional, Iterable, Tuple + +import numpy as np +import jax.numpy as jnp +from jax.scipy.special import erf + +from dmff.admp.spatial import v_pbc_shift +from dmff.admp.recip import generate_pme_recip, Ck_1 +from dmff.utils import regularize_pairs, pair_buffer_scales +from dmff.admp.pme import DIELECTRIC + + +ONE_4PI_EPS0 = DIELECTRIC * 0.1 + + +def mk_softcore_fn( + sc_alpha: float, + sc_sigma: float, + sc_power: int = 1, + sc_r_power: int = 6, + if_state_A: bool = True, +) -> Callable: + """ + Make softcore function + """ + assert sc_r_power == 6, f"sc_r_power must be 6" + assert sc_power == 1 or sc_power == 2, f"sc_power must be 1 or 2" + sig_pow = jnp.power(sc_sigma, sc_r_power) + + def softcore_fn(distances, fep_lambda: float): + dist_pow = jnp.power(distances, sc_r_power) + lmd = fep_lambda if if_state_A else 1 - fep_lambda + lmd_pow = jnp.power(lmd, sc_power) + shift_dist = jnp.power(sc_alpha * sig_pow * lmd_pow + dist_pow, 1 / 6) + return shift_dist + + return softcore_fn + + +class LennardJonesFreeEnergyForce: + def __init__( + self, + r_switch, + r_cut, + map_prm, + map_nbfix, + colvmap, + isSwitch: bool = False, + isPBC: bool = True, + isNoCut: bool = False, + feLambda: float = 0.0, + ifStateA: bool = True, + coupleMask: Optional[Iterable[bool]] = None, + useSoftCore: bool = False, + sc_alpha: float = 0.0, + sc_sigma: float = 0.0, + sc_power: int = 1, + sc_r_power: int = 6 + ) -> None: + self.isSwitch = isSwitch + self.r_switch = r_switch + self.r_cut = r_cut + + self.map_prm = map_prm + self.map_nbfix = map_nbfix + self.ifPBC = isPBC + self.ifNoCut = isNoCut + assert not isNoCut, f"NoCut is not supported for free energy calculations" + self.colvmap = colvmap + + # free energy + self.feLambda = feLambda + self.ifStateA = ifStateA + self.coupleMask = coupleMask + + self.useSoftCore = useSoftCore + if self.useSoftCore: + self.scFuncStateA = mk_softcore_fn(sc_alpha, sc_sigma, sc_power, sc_r_power, True) + self.scFuncStateB = mk_softcore_fn(sc_alpha, sc_sigma, sc_power, sc_r_power, False) + + def generate_get_energy(self): + + def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales, lambda_): + + pairs = regularize_pairs(pairs) + bufScales = pair_buffer_scales(pairs) + + eps_m1 = jnp.repeat(epsilon.reshape((-1, 1)), epsilon.shape[0], axis=1) + eps_m2 = eps_m1.T + eps_mat = jnp.sqrt(eps_m1 * eps_m2) + sig_m1 = jnp.repeat(sigma.reshape((-1, 1)), sigma.shape[0], axis=1) + sig_m2 = sig_m1.T + sig_mat = (sig_m1 + sig_m2) * 0.5 + + eps_mat = eps_mat.at[self.map_nbfix[:, 0], self.map_nbfix[:, 1]].set(epsfix) + eps_mat = eps_mat.at[self.map_nbfix[:, 1], self.map_nbfix[:, 0]].set(epsfix) + sig_mat = sig_mat.at[self.map_nbfix[:, 0], self.map_nbfix[:, 1]].set(sigfix) + sig_mat = sig_mat.at[self.map_nbfix[:, 1], self.map_nbfix[:, 0]].set(sigfix) + + colv_pair = self.colvmap[pairs[:,0],pairs[:,1]] + mscale_pair = mscales[colv_pair-1] # in mscale vector, the 0th item is 1-2 scale, the 1st item is 1-3 scale, etc... + + dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]] + prm_pair0 = self.map_prm[pairs[:, 0]] + prm_pair1 = self.map_prm[pairs[:, 1]] + eps = eps_mat[prm_pair0, prm_pair1] + sig = sig_mat[prm_pair0, prm_pair1] + + eps_scale = eps * mscale_pair + + if self.ifPBC: + dr_vec = v_pbc_shift(dr_vec, box, jnp.linalg.inv(box)) + + dr_norm = jnp.linalg.norm(dr_vec, axis=1) + + def _calc_energy(dr_norm): + dr_inv = 1.0 / dr_norm + sig_dr = sig * dr_inv + sig_dr6 = jnp.power(sig_dr, 6) + sig_dr12 = jnp.power(sig_dr6, 2) + E = 4.0 * eps_scale * (sig_dr12 - sig_dr6) + + if self.isSwitch: + x = (dr_norm - self.r_switch) / (self.r_cut - self.r_switch) + S = 1 - 6. * x ** 5 + 15. * x ** 4 - 10. * x ** 3 + jnp.where(dr_norm > self.r_switch, E, E * S) + return E + + if self.coupleMask is not None: + # Couple mode, designed for solvation free energy calculations + # StateA is coupled & StateB is decoupled + # V(l) = (1-l) V(stateA) + l * V(stateB) + + # If two atoms in pairs[x] is belonged to different coupled state, + # then mask[x] = False + mask = jnp.logical_not(jnp.logical_xor( + self.coupleMask[pairs[:, 0]], + self.coupleMask[pairs[:, 1]] + )) + + if self.useSoftCore: + # Only pairs with zero-endstate are soft-cored + dr_norm_couple = self.scFuncStateA(dr_norm, lambda_) + dr_norm_couple = dr_norm * mask + dr_norm_couple * jnp.logical_not(mask) + dr_norm_decouple = self.scFuncStateB(dr_norm, lambda_) + dr_norm_decouple = dr_norm * mask + dr_norm_couple * jnp.logical_not(mask) + E_couple = _calc_energy(dr_norm_couple) + E_decouple = _calc_energy(dr_norm_decouple) * mask + else: + E_couple = _calc_energy(dr_norm) + E_decouple = E_couple * mask + + E_sum = (1 - lambda_) * E_couple + lambda_ * E_decouple + return jnp.sum(E_sum * bufScales) + else: + # TODO : Implement this + raise NotImplementedError() + # # Designed for Free Energy Perturbation + # if self.useSoftCore: + # scMask = np.logical_and(eps > 0, sig > 0)[rcut_msk] + # if self.ifStateA: + # dr_norm_sc = self.scFuncStateA(dr_norm, self.feLambda) + # else: + # dr_norm_sc = self.scFuncStateB(dr_norm, self.feLambda) + # dr_norm = dr_norm * scMask + dr_norm_sc * np.logical_not(scMask) + # E_sum = _calc_energy(dr_norm) + # if self.ifStateA: + # return jnp.sum(E_sum * bufScales) * (1 - self.feLambda) + # else: + # return jnp.sum(E_sum * bufScales) * self.feLambda + + return get_energy + + +class LennardJonesLongRangeFreeEnergyForce: + def __init__( + self, + r_cut: float, + map_prm: Iterable[int], + map_nbfix: Iterable[int], + countMat: np.ndarray, + feLambda: float, + ifStateA: bool = True, + coupleMask: Optional[Iterable[bool]] = None, + ): + self.r_cut = r_cut + self.map_prm = map_prm + self.map_nbfix = map_nbfix + self.countMat = countMat + self.feLambda = feLambda + self.ifStateA = ifStateA + self.coupleMask = coupleMask + self.numParticles = len(map_prm) + + if self.coupleMask is not None: + countMatDecouple = self.countMat.copy() + typesA, countsA = np.unique(self.map_prm[self.coupleMask], return_counts=True) + typesB, countsB = np.unique(self.map_prm[np.logical_not(self.coupleMask)], return_counts=True) + for i in range(len(typesA)): + for j in range(len(typesB)): + cnt = countsA[i] * countsB[j] + typ1, typ2 = min(typesA[i], typesB[j]), max(typesA[i], typesB[j]) + countMatDecouple[typ1, typ2] -= cnt + self.countMatDecouple = countMatDecouple + + def generate_get_energy(self): + + def get_energy(box, epsilon, sigma, epsfix, sigfix, lambda_): + + eps_m1 = jnp.repeat(epsilon.reshape((-1, 1)), epsilon.shape[0], axis=1) + eps_m2 = eps_m1.T + eps_mat = jnp.sqrt(eps_m1 * eps_m2) + sig_m1 = jnp.repeat(sigma.reshape((-1, 1)), sigma.shape[0], axis=1) + sig_m2 = sig_m1.T + sig_mat = (sig_m1 + sig_m2) * 0.5 + + eps_mat = eps_mat.at[self.map_nbfix[:, 0], self.map_nbfix[:, 1]].set(epsfix) + eps_mat = eps_mat.at[self.map_nbfix[:, 1], self.map_nbfix[:, 0]].set(epsfix) + sig_mat = sig_mat.at[self.map_nbfix[:, 0], self.map_nbfix[:, 1]].set(sigfix) + sig_mat = sig_mat.at[self.map_nbfix[:, 1], self.map_nbfix[:, 0]].set(sigfix) + c6Mat = 4 * eps_mat * jnp.power(sig_mat, 6) + + volume = jnp.linalg.det(box) + + def _calc_energy(countMat, avgMat): + c6 = jnp.sum(c6Mat * countMat) / jnp.sum(avgMat) + dispCorrEnergy = -2 / 3 * jnp.pi * self.numParticles * self.numParticles / volume * c6 / jnp.power(self.r_cut, 3) + return dispCorrEnergy + + if self.coupleMask is not None: + dispCouple = _calc_energy(self.countMat, self.countMat) + dispDecouple = _calc_energy(self.countMatDecouple, self.countMat) + dispEnergy = (1 - lambda_) * dispCouple + lambda_ * dispDecouple + return dispEnergy + else: + raise NotImplementedError() + # if self.ifStateA: + # return (1 - self.feLambda) * _calc_energy(self.countMat, self.countMat) + # else: + # return self.feLambda * _calc_energy(self.countMat, self.countMat) + + return get_energy + + +class CoulombPMEFreeEnergyForce: + def __init__( + self, + r_cut: float, + map_prm: Iterable[int], + cov_mat: np.ndarray, + kappa: float, + K: Tuple[int, int, int], + feLambda: float, + ifStateA: bool = True, + coupleMask: Optional[Iterable[bool]] = None, + useSoftCore: bool = False, + sc_alpha: float = 0.0, + sc_sigma: float = 0.0, + sc_power: int = 1, + sc_r_power: int = 6, + pme_order: int = 6, + ): + self.r_cut = r_cut + self.map_prm = map_prm + self.cov_mat = cov_mat + self.kappa = kappa # in nm -1 + self.K1, self.K2, self.K3 = K[0], K[1], K[2] + # free energy + self.feLambda = feLambda + self.ifStateA = ifStateA + self.coupleMask = coupleMask + + self.useSoftCore = useSoftCore + if self.useSoftCore: + self.scFuncStateA = mk_softcore_fn(sc_alpha, sc_sigma, sc_power, sc_r_power, True) + self.scFuncStateB = mk_softcore_fn(sc_alpha, sc_sigma, sc_power, sc_r_power, False) + + self.lmax = 0 + self.pme_order = pme_order + + def generate_get_energy(self): + + def get_energy(positions, box, pairs, charges, mscales, lambda_): + + pairs = regularize_pairs(pairs) + bufScales = pair_buffer_scales(pairs) + dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]] + dr_vec = v_pbc_shift(dr_vec, box, jnp.linalg.inv(box)) + dr_norm = jnp.linalg.norm(dr_vec, axis=1) + + atomCharges = charges[self.map_prm[np.arange(positions.shape[0])]] + chgprod = atomCharges[pairs[:, 0]] * atomCharges[pairs[:, 1]] + + colv_pair = self.cov_mat[pairs[:, 0], pairs[:, 1]] + mscale_pair = mscales[colv_pair-1] + + pme_recip_fn = generate_pme_recip( + Ck_fn=Ck_1, + kappa=self.kappa / 10, + gamma=False, + pme_order=self.pme_order, + K1=self.K1, + K2=self.K2, + K3=self.K3, + lmax=self.lmax, + ) + ene_couple_recip = pme_recip_fn(positions * 10, box * 10, jnp.reshape(atomCharges, (-1, 1))) + + ene_self = jnp.sum(-ONE_4PI_EPS0 * self.kappa / jnp.sqrt(jnp.pi) * jnp.sum(atomCharges ** 2)) + # print("Self:", ene_self) + + if self.coupleMask is not None: + # Couple mode, designed for solvation free energy calculations + # StateA is coupled & StateB is decoupled + # V(l) = (1-l) V(stateA) + l * V(stateB) + + # If two atoms in pairs[x] is belonged to different coupled state, + # then fe_mask[x] = False and sc_mask[x] = True + sc_mask = jnp.logical_xor( + self.coupleMask[pairs[:, 0]], + self.coupleMask[pairs[:, 1]] + ) + fe_mask = jnp.logical_not(sc_mask) + + ene_decoup_recip = pme_recip_fn( + positions * 10, + box * 10, + jnp.reshape(atomCharges * jnp.logical_not(self.coupleMask), (-1, 1)) + ) + ene_corr_recip = pme_recip_fn( + positions * 10, + box * 10, + jnp.reshape(atomCharges * self.coupleMask, (-1, 1)) + ) + # print("Corr Recip:", ene_corr_recip) + ene_recip = (1 - lambda_) * ene_couple_recip + lambda_ * (ene_decoup_recip + ene_corr_recip) + # print("Coul recip:", ene_recip) + + if not self.useSoftCore: + erf_dr = erf(self.kappa * dr_norm) + tmp = chgprod / dr_norm * ONE_4PI_EPS0 + ene_couple_vec = tmp * (mscale_pair - erf_dr) + ene_decoup_vec = ene_couple_vec * fe_mask + else: + dr_norm_couple = self.scFuncStateA(dr_norm, lambda_) * sc_mask + dr_norm * fe_mask + dr_norm_decoup = self.scFuncStateB(dr_norm, lambda_) * sc_mask + dr_norm * fe_mask + erf_dr_couple = erf(self.kappa * dr_norm_couple) + erf_dr_decoup = erf(self.kappa * dr_norm_decoup) + ene_couple_vec = chgprod / dr_norm_couple * ONE_4PI_EPS0 * (mscale_pair - erf_dr_couple) + ene_decoup_vec = chgprod / dr_norm_decoup * ONE_4PI_EPS0 * (mscale_pair - erf_dr_decoup) * fe_mask + + ene_short_vec = (1 - lambda_) * ene_couple_vec + lambda_ * ene_decoup_vec + ene_short = jnp.sum(ene_short_vec * bufScales) + return ene_short + ene_self + ene_recip + else: + # TODO : Implement this + raise NotImplementedError() + # sc_mask = jnp.abs(atomCharges) < 1e-5 + # if self.ifStateA: + # dr_norm = self.scFuncStateA(dr_norm, self.feLambda) * sc_mask + dr_norm * jnp.logical_not(sc_mask) + # else: + # dr_norm = self.scFuncStateB(dr_norm, self.feLambda) * sc_mask + dr_norm * jnp.logical_not(sc_mask) + + return get_energy + + + + + + From 940cdd826aad8e2ddede65aa8287796e004c6de9 Mon Sep 17 00:00:00 2001 From: Jichen Li <42854324+Roy-Kid@users.noreply.github.com> Date: Sat, 4 Jun 2022 23:54:07 +0800 Subject: [PATCH 13/68] refactor renderXML with clean commits (#25) * feat:rewrite renderXML with very clean commit history * fix bug in Torsion renderXML * add test_utils as a placehold * fix: fix typo in api.py * docs: add renderXML related api usages --- dmff/__init__.py | 5 +- dmff/api.py | 185 ++++++++++++++++++++++-- dmff/settings.py | 1 + docs/dev_guide/arch.md | 35 ++++- tests/data/admp.xml | 44 ++++++ tests/data/classical.xml | 34 +++++ tests/data/linear.pdb | 7 + tests/data/water_dimer.pdb | 13 ++ tests/{ => test_admp}/test_multipole.py | 0 tests/{ => test_admp}/test_sptial.py | 0 tests/test_api.py | 153 ++++++++++++++++++++ tests/{ => test_common}/test_nblist.py | 0 tests/test_utils.py | 0 13 files changed, 462 insertions(+), 15 deletions(-) create mode 100644 tests/data/admp.xml create mode 100644 tests/data/classical.xml create mode 100644 tests/data/linear.pdb create mode 100644 tests/data/water_dimer.pdb rename tests/{ => test_admp}/test_multipole.py (100%) rename tests/{ => test_admp}/test_sptial.py (100%) create mode 100644 tests/test_api.py rename tests/{ => test_common}/test_nblist.py (100%) create mode 100644 tests/test_utils.py diff --git a/dmff/__init__.py b/dmff/__init__.py index e44570345..cfc4bd2e3 100644 --- a/dmff/__init__.py +++ b/dmff/__init__.py @@ -1,2 +1,3 @@ -import dmff.settings -from dmff.common.nblist import NeighborList \ No newline at end of file +from .settings import * +from .common.nblist import NeighborList +from .api import Hamiltonian \ No newline at end of file diff --git a/dmff/api.py b/dmff/api.py index d8c7c24a5..3431843a1 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -10,7 +10,7 @@ from dmff.utils import isinstance_jnp from .admp.disp_pme import ADMPDispPmeForce -from .admp.multipole import convert_cart2harm +from .admp.multipole import convert_cart2harm, convert_harm2cart from .admp.pairwise import TT_damping_qq_c6_kernel, generate_pairwise_interaction from .admp.pairwise import slater_disp_damping_kernel, slater_sr_kernel, TT_damping_qq_kernel from .admp.pme import ADMPPmeForce @@ -30,9 +30,26 @@ CoulReactionFieldForce, ) import sys +from copy import deepcopy class XMLNodeInfo: + + @staticmethod + def to_str(value)->str: + """ convert value to string if it can + """ + if isinstance(value, str): + return value + elif isinstance(value, (jnp.ndarray, np.ndarray)): + if value.ndim == 0: + return str(value) + else: + return str(value[0]) + elif isinstance(value, list): + return value[0] # strip [] of value + else: + return str(value) class XMLElementInfo: @@ -41,29 +58,49 @@ def __init__(self, name): self.attributes = {} def addAttribute(self, key, value): - self.attributes[key] = value + self.attributes[key] = XMLNodeInfo.to_str(value) + + def __repr__(self): + return f'<{self.name} {" ".join([f"{k}={v}" for k, v in self.attributes.items()])}>' + + def __getitem__(self, name): + return self.attributes[name] def __init__(self, name): self.name = name self.attributes = {} self.elements = [] + + def __getitem__(self, name): + if isinstance(name, str): + return self.attributes[name] + elif isinstance(name, int): + return self.elements[name] def addAttribute(self, key, value): - self.attributes[key] = value + self.attributes[key] = XMLNodeInfo.to_str(value) def addElement(self, name, info): element = self.XMLElementInfo(name) for k, v in info.items(): element.addAttribute(k, v) - self.elements.append(element) + self.elements.append(element) def modResidue(self, residue, atom, key, value): pass + def __repr__(self): + # tricy string formatting + left = f'<{self.name} {" ".join([f"{k}={v}" for k, v in self.attributes.items()])}> \n\t' + right = f'<\\{self.name}>' + content = '\n\t'.join([repr(e) for e in self.elements]) + return left + content + '\n' + right + + def get_line_context(file_path, line_number): return linecache.getline(file_path, line_number).strip() @@ -202,7 +239,18 @@ def getJaxPotential(self): def renderXML(self): # generate xml force field file - pass + finfo = XMLNodeInfo('ADMPDispForce') + finfo.addAttribute('mScale12', self.params["mScales"][0]) + finfo.addAttribute('mScale13', self.params["mScales"][1]) + finfo.addAttribute('mScale14', self.params["mScales"][2]) + finfo.addAttribute('mScale15', self.params["mScales"][3]) + finfo.addAttribute('mScale16', self.params["mScales"][4]) + + for i in range(len(self.types)): + ainfo = {'type': self.types[i], 'A': self.params["A"][i], 'B': self.params["B"][i], 'Q': self.params["Q"][i], 'C6': self.params["C6"][i], 'C8': self.params["C8"][i], 'C10': self.params["C10"][i]} + finfo.addElement('Atom', ainfo) + + return finfo # register all parsers app.forcefield.parsers["ADMPDispForce"] = ADMPDispGenerator.parseElement @@ -700,6 +748,7 @@ def parseElement(element, hamiltonian): generator.types = np.array(generator.types) n_atoms = len(element.findall("Atom")) + generator.n_atoms = n_atoms # map atom multipole moments if generator.lmax == 0: @@ -1041,7 +1090,41 @@ def getJaxPotential(self): return self._jaxPotential def renderXML(self): - pass + # + + finfo = XMLNodeInfo('ADMPPmeForce') + finfo.addAttribute('lmax', str(self.lmax)) + outputparams = deepcopy(self.params) + mScales = outputparams.pop('mScales') + pScales = outputparams.pop('pScales') + dScales = outputparams.pop('dScales') + for i in range(len(mScales)): + finfo.addAttribute(f'mScale1{i+2}', str(mScales[i])) + for i in range(len(pScales)): + finfo.addAttribute(f'pScale{i+1}', str(pScales[i])) + for i in range(len(dScales)): + finfo.addAttribute(f'dScale{i+1}', str(dScales[i])) + + Q = outputparams['Q_local'] + Q_global = convert_harm2cart(Q, self.lmax) + + # + for atom in range(self.n_atoms): + info = {'type': self.map_atomtype[atom]} + info.update({ktype:self.kStrings[ktype][atom] for ktype in ['kz', 'kx', 'ky']}) + for i, key in enumerate(['c0', 'dX', 'dY', 'dZ', 'qXX', 'qXY', 'qXZ', 'qYY', 'qYZ', 'qZZ']): + info[key] = "%.8f" % Q_global[atom][i] + finfo.addElement('Atom', info) + + # + for t in range(len(self.types)): + info = { + 'type': self.types[t] + } + info.update({p: "%.8f" % self.params['pol'][t] for p in ['polarizabilityXX', 'polarizabilityYY', 'polarizabilityZZ']}) + finfo.addElement('Polarize', info) + + return finfo app.forcefield.parsers["ADMPPmeForce"] = ADMPPmeGenerator.parseElement @@ -1169,8 +1252,8 @@ def parseElement(element, hamiltonian): """ generator = HarmonicAngleJaxGenerator(hamiltonian) hamiltonian.registerGenerator(generator) - for bondtype in element.findall("Angle"): - generator.registerAngleType(bondtype.attrib) + for angletype in element.findall("Angle"): + generator.registerAngleType(angletype.attrib) def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): @@ -1224,13 +1307,20 @@ def getJaxPotential(self): def renderXML(self): # generate xml force field file - pass + finfo = XMLNodeInfo("HarmonicAngleForce") + for i, type in enumerate(self.types): + t1, t2, t3 = type + ainfo = {'type1': t1, 'type2': t2, 'type3': t3, 'k': self.params['k'][i], 'angle': self.params['angle'][i]} + finfo.addElement('Angle', ainfo) + + return finfo # register all parsers app.forcefield.parsers["HarmonicAngleForce"] = HarmonicAngleJaxGenerator.parseElement + def _matchImproper(data, torsion, generator): type1 = data.atomType[data.atoms[torsion[0]]] type2 = data.atomType[data.atoms[torsion[1]]] @@ -1406,6 +1496,8 @@ def __init__(self, hamiltonian): self.proper = [] self.improper = [] self.propersForAtomType = defaultdict(set) + self.n_proper = 0 + self.n_improper = 0 def registerProperTorsion(self, parameters): torsion = _parseTorsion(self.ff, parameters) @@ -1437,7 +1529,7 @@ def parseElement(element, ff): - + """ @@ -1773,8 +1865,53 @@ def getJaxPotential(self): return self._jaxPotential def renderXML(self): + params = self.params # generate xml force field file - pass + finfo = XMLNodeInfo('PeriodicTorsionForce') + for i in range(len(self.proper)): + proper = self.proper[i] + + finfo.addElement('Proper', + {'type1': proper.types1, 'type2': proper.types2, + 'type3': proper.types3, 'type4': proper.types4, + 'periodicity1': proper.periodicity[0], + 'phase1': params['psi1_p'][i], + 'k1': params['k1_p'][i], + 'periodicity2': proper.periodicity[1], + 'phase2': params['psi2_p'][i], + 'k2': params['k2_p'][i], + 'periodicity3': proper.periodicity[2], + 'phase3': params['psi3_p'][i], + 'k3': params['k3_p'][i], + 'periodicity4': proper.periodicity[3], + 'phase4': params['psi4_p'][i], + 'k4': params['k4_p'][i], + } + ) + + for i in range(len(self.improper)): + + improper = self.improper[i] + + finfo.addElement('Improper', + {'type1': improper.types1, 'type2': improper.types2, + 'type3': improper.types3, 'type4': improper.types4, + 'periodicity1': improper.periodicity[0], + 'phase1': params['psi1_i'][i], + 'k1': params['k1_i'][i], + 'periodicity2': proper.periodicity[1], + 'phase2': params['psi2_i'][i], + 'k2': params['k2_i'][i], + 'periodicity3': proper.periodicity[2], + 'phase3': params['psi3_i'][i], + 'k3': params['k3_i'][i], + 'periodicity4': proper.periodicity[3], + 'phase4': params['psi4_i'][i], + 'k4': params['k4_i'][i], + } + ) + + return finfo app.forcefield.parsers[ @@ -1862,6 +1999,13 @@ def parseElement(element, ff): generator.useAttributeFromResidue.append(eprm) for atom in element.findall("Atom"): generator.registerAtom(atom.attrib) + + generator.n_atoms = len(element.findall("Atom")) + + # jax it! + for k in generator.params.keys(): + generator.params[k] = jnp.array(generator.params[k]) + generator.types = np.array(generator.types) def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): @@ -1942,6 +2086,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): map_nbfix = [] # implement it later map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) + colv_map = build_covalent_map(data, 6) @@ -1960,6 +2105,11 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): else: r_switch = r_cut ifSwitch = False + + map_lj = jnp.array(map_lj) + map_nbfix = jnp.array(map_nbfix) + map_charge = jnp.array(map_charge) + ljforce = LennardJonesForce( r_switch, r_cut, @@ -2012,12 +2162,23 @@ def getJaxPotential(self): return self._jaxPotential def renderXML(self): - pass + + # + finfo = XMLNodeInfo('NonbondedForce') + finfo.addAttribute('coulomb14scale', str(self.coulomb14scale)) + finfo.addAttribute('lj14scale', str(self.lj14scale)) + + for atom in range(self.n_atoms): + info = {'type': self.types[atom], 'charge': self.params['charge'][atom], 'sigma': self.params['sigma'][atom], 'epsilon': self.params['epsilon'][atom]} + finfo.addElement('Atom', info) + + return finfo app.forcefield.parsers["NonbondedForce"] = NonbondJaxGenerator.parseElement + class Hamiltonian(app.forcefield.ForceField): def __init__(self, *xmlnames): super().__init__(*xmlnames) diff --git a/dmff/settings.py b/dmff/settings.py index c7965bc2d..22845c92a 100644 --- a/dmff/settings.py +++ b/dmff/settings.py @@ -7,3 +7,4 @@ if PRECISION == 'double': config.update("jax_enable_x64", True) +__all__ = ['PRECISION', 'DO_JIT'] \ No newline at end of file diff --git a/docs/dev_guide/arch.md b/docs/dev_guide/arch.md index e7e4811d1..30f5f5b4a 100644 --- a/docs/dev_guide/arch.md +++ b/docs/dev_guide/arch.md @@ -179,7 +179,7 @@ class SimpleJAXGenerator: return self._jaxPotential def renderXML(self): - render_xml_forcefield_from_params + # render_xml_forcefield_from_params app.parsers["SimpleJAXForce"] = SimpleJAXGenerator.parseElement @@ -291,6 +291,39 @@ class HarmonicBondJaxGenerator: app.forcefield.parsers["HarmonicBondForce"] = HarmonicBondJaxGenerator.parseElement ``` + After the calculation and optimization, we need to save the optimized parameters as XML format files for the next calculation. This serialization process is implemented through the `renderXML` method. At the beginning of the `api.py` file, we provide nested helper classes called `XMLNodeInfo` and `XMLElementInfo`. In the XML file, a `` and its close tag is represented by XMLNodeInfo and the content element is controlled by `XMLElementInfo` + +``` + + + + +``` + + When we want to serialize optimized parameters from the generator to a new XML file, we first initialize a `XMLNodeInfo(name:str)` class with the potential name + +```python +finfo = XMLNodeInfo("HarmonicBondForce") +``` + If necessary, you can add attributes to this tag using the `addAttribute(name:str, value:str)` method. Then we add the inner `` tag by invoke `finfo.addElement(name:str, attrib:dict)` method. Here is an example to render `` + +``` + def renderXML(self): + # generate xml force field file + finfo = XMLNodeInfo("HarmonicBondForce") # and <\HarmonicBondForce> + for ntype in range(len(self.types)): + binfo = {} + k1, v1 = self.typetexts[ntype][0] + k2, v2 = self.typetexts[ntype][1] + binfo[k1] = v1 + binfo[k2] = v2 + for key in self.params.keys(): + binfo[key] = "%.8f"%self.params[key][ntype] + finfo.addElement("Bond", binfo) # + return finfo +``` + + ## How Backend Works ### Force Class diff --git a/tests/data/admp.xml b/tests/data/admp.xml new file mode 100644 index 000000000..0dc44c980 --- /dev/null +++ b/tests/data/admp.xml @@ -0,0 +1,44 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/data/classical.xml b/tests/data/classical.xml new file mode 100644 index 000000000..4788423ea --- /dev/null +++ b/tests/data/classical.xml @@ -0,0 +1,34 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/tests/data/linear.pdb b/tests/data/linear.pdb new file mode 100644 index 000000000..b5ef61a07 --- /dev/null +++ b/tests/data/linear.pdb @@ -0,0 +1,7 @@ +HETATM 1 N1 LIG A 1 0.000 1.000 0.000 1.00 0.00 N +HETATM 2 N2 LIG A 1 1.000 0.000 0.000 1.00 0.00 N +HETATM 3 N3 LIG A 1 0.000 1.000 1.000 1.00 0.00 N +HETATM 4 N4 LIG A 1 1.000 0.000 1.000 1.00 0.00 N +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 \ No newline at end of file diff --git a/tests/data/water_dimer.pdb b/tests/data/water_dimer.pdb new file mode 100644 index 000000000..75668c11e --- /dev/null +++ b/tests/data/water_dimer.pdb @@ -0,0 +1,13 @@ +REMARK 1 CREATED WITH OPENMM 7.3, 2018-10-03 +CRYST1 31.289 31.289 31.289 90.00 90.00 90.00 P 1 1 +MODEL 1 +HETATM 1 O HOH A 1 12.434 3.404 1.540 1.00 0.00 O +HETATM 2 H1 HOH A 1 13.030 2.664 1.322 1.00 0.00 H +HETATM 3 H2 HOH A 1 12.312 3.814 0.660 1.00 0.00 H +HETATM 4 O HOH A 2 14.216 1.424 1.103 1.00 0.00 O +HETATM 5 H1 HOH A 2 14.246 1.144 2.054 1.00 0.00 H +HETATM 6 H2 HOH A 2 15.155 1.542 0.910 1.00 0.00 H +TER 7 HOH A 2 +ENDMDL +END + diff --git a/tests/test_multipole.py b/tests/test_admp/test_multipole.py similarity index 100% rename from tests/test_multipole.py rename to tests/test_admp/test_multipole.py diff --git a/tests/test_sptial.py b/tests/test_admp/test_sptial.py similarity index 100% rename from tests/test_sptial.py rename to tests/test_admp/test_sptial.py diff --git a/tests/test_api.py b/tests/test_api.py new file mode 100644 index 000000000..8e27e47f7 --- /dev/null +++ b/tests/test_api.py @@ -0,0 +1,153 @@ +import openmm.app as app +import openmm.unit as unit +import numpy as np +import jax.numpy as jnp +import numpy.testing as npt +import pytest +from dmff import Hamiltonian + +class TestADMPAPI: + + """ Test ADMP related generators + """ + + @pytest.fixture(scope='class', name='generators') + def test_init(self): + """load generators from XML file + + Yields: + Tuple: ( + ADMPDispForce, + ADMPPmeForce, # polarized + ) + """ + rc = 4.0 + H = Hamiltonian('tests/data/admp.xml') + pdb = app.PDBFile('tests/data/water_dimer.pdb') + H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom) + + yield H.getGenerators() + + def test_ADMPDispForce_parseXML(self, generators): + + gen = generators[0] + params = gen.params + + npt.assert_allclose(params['mScales'], [0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) + npt.assert_allclose(params['A'], [1203470.743, 83.2283563]) + npt.assert_allclose(params['B'], [37.81265679, 37.78544799]) + + def test_ADMPDispForce_renderXML(self, generators): + + gen = generators[0] + xml = gen.renderXML() + + assert xml.name == 'ADMPDispForce' + npt.assert_allclose(float(xml[0]['type']), 380) + npt.assert_allclose(float(xml[0]['A']), 1203470.743) + npt.assert_allclose(float(xml[1]['B']), 37.78544799) + npt.assert_allclose(float(xml[1]['Q']), 0.370853) + + def test_ADMPPmeForce_parseXML(self, generators): + + gen = generators[1] + params = gen.params + + npt.assert_allclose(params['mScales'], [0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) + npt.assert_allclose(params['pScales'], [0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) + npt.assert_allclose(params['dScales'], [0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) + # Q_local is already converted to local frame + # npt.assert_allclose(params['Q_local'][0][:4], [-1.0614, 0.0, 0.0, -0.023671684]) + npt.assert_allclose(params['pol'], [0.88000005, 0]) + npt.assert_allclose(params['tholes'], [8., 0.]) + + def test_ADMPPmeForce_renderXML(self, generators): + + gen = generators[1] + xml = gen.renderXML() + + assert xml.name == 'ADMPPmeForce' + assert xml.attributes['lmax'] == '2' + assert xml.attributes['mScale12'] == '0.0' + assert xml.attributes['mScale15'] == '1.0' + assert xml.elements[0].name == 'Atom' + assert xml.elements[0].attributes['qXZ'] == '-0.07141020' + assert xml.elements[2].name == 'Polarize' + assert xml.elements[2].attributes['polarizabilityXX'][:6] == '0.8800' + assert xml[3]['type'] == '381' + +class TestClassicalAPI: + + """ Test classical forcefield generators + """ + + @pytest.fixture(scope='class', name='generators') + def test_init(self): + """load generators from XML file + + Yields: + Tuple: ( + NonBondJaxGenerator, + HarmonicAngle, + PeriodicTorsionForce, + ) + """ + rc = 4.0 + H = Hamiltonian('tests/data/classical.xml') + pdb = app.PDBFile('tests/data/linear.pdb') + H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom) + + yield H.getGenerators() + + def test_NonBond_parseXML(self, generators): + + gen = generators[0] + params = gen.params + npt.assert_allclose(params['sigma'], [1.0, 1.0, -1.0, -1.0]) + + + def test_NonBond_renderXML(self, generators): + + gen = generators[0] + xml = gen.renderXML() + + assert xml.name == 'NonbondedForce' + assert xml.attributes['lj14scale'] == '0.5' + assert xml[0]['type'] == 'n1' + assert xml[1]['sigma'] == '1.0' + + def test_HarmonicAngle_parseXML(self, generators): + + gen = generators[1] + params = gen.params + npt.assert_allclose(params['k'], 836.8) + npt.assert_allclose(params['angle'], 1.8242181341844732) + + def test_HarmonicAngle_renderXML(self, generators): + + gen = generators[1] + xml = gen.renderXML() + + assert xml.name == 'HarmonicAngleForce' + assert xml[0]['type1'] == 'n1' + assert xml[0]['type2'] == 'n2' + assert xml[0]['type3'] == 'n3' + assert xml[0]['angle'][:7] == '1.82421' + assert xml[0]['k'] == '836.8' + + def test_PeriodicTorsion_parseXML(self, generators): + + gen = generators[2] + params = gen.params + npt.assert_allclose(params['psi1_p'], 0) + npt.assert_allclose(params['k1_p'], 2.092) + + def test_PeriodicTorsion_renderXML(self, generators): + + gen = generators[2] + xml = gen.renderXML() + assert xml.name == 'PeriodicTorsionForce' + assert xml[0].name == 'Proper' + assert xml[0]['type1'] == 'n1' + assert xml[1].name == 'Improper' + assert xml[1]['type1'] == 'n1' \ No newline at end of file diff --git a/tests/test_nblist.py b/tests/test_common/test_nblist.py similarity index 100% rename from tests/test_nblist.py rename to tests/test_common/test_nblist.py diff --git a/tests/test_utils.py b/tests/test_utils.py new file mode 100644 index 000000000..e69de29bb From 89ee1db2ff9b0d4bd030f2772b2eec3164d49508 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 00:03:40 +0800 Subject: [PATCH 14/68] refine(fep): rm debugging codes --- dmff/api.py | 4 +--- dmff/classical/fep.py | 6 ++---- dmff/settings.py | 3 +-- 3 files changed, 4 insertions(+), 9 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index f03ae516c..111265e57 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -2065,9 +2065,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): coulforce = CoulombPMEForce(r_cut, map_charge, colv_map, self.ethresh) else: assert nonbondedMethod is app.PME, "Only PME is supported for free energy" - kappa, K1, K2, K3 = setup_ewald_parameters(r_cut, 1e-6, box / 10) - kappa = 3.458910000000000 - K1, K2, K3 = 42, 42, 42 + kappa, K1, K2, K3 = setup_ewald_parameters(r_cut, 5e-4, box / 10) coulforce = CoulombPMEFreeEnergyForce( r_cut, map_charge, diff --git a/dmff/classical/fep.py b/dmff/classical/fep.py index f17712d97..ee08fa948 100644 --- a/dmff/classical/fep.py +++ b/dmff/classical/fep.py @@ -271,6 +271,7 @@ def __init__( self.coupleMask = coupleMask self.useSoftCore = useSoftCore + assert not self.useSoftCore, "Not implemented yet" if self.useSoftCore: self.scFuncStateA = mk_softcore_fn(sc_alpha, sc_sigma, sc_power, sc_r_power, True) self.scFuncStateB = mk_softcore_fn(sc_alpha, sc_sigma, sc_power, sc_r_power, False) @@ -281,7 +282,6 @@ def __init__( def generate_get_energy(self): def get_energy(positions, box, pairs, charges, mscales, lambda_): - pairs = regularize_pairs(pairs) bufScales = pair_buffer_scales(pairs) dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]] @@ -307,7 +307,6 @@ def get_energy(positions, box, pairs, charges, mscales, lambda_): ene_couple_recip = pme_recip_fn(positions * 10, box * 10, jnp.reshape(atomCharges, (-1, 1))) ene_self = jnp.sum(-ONE_4PI_EPS0 * self.kappa / jnp.sqrt(jnp.pi) * jnp.sum(atomCharges ** 2)) - # print("Self:", ene_self) if self.coupleMask is not None: # Couple mode, designed for solvation free energy calculations @@ -332,9 +331,8 @@ def get_energy(positions, box, pairs, charges, mscales, lambda_): box * 10, jnp.reshape(atomCharges * self.coupleMask, (-1, 1)) ) - # print("Corr Recip:", ene_corr_recip) + ene_recip = (1 - lambda_) * ene_couple_recip + lambda_ * (ene_decoup_recip + ene_corr_recip) - # print("Coul recip:", ene_recip) if not self.useSoftCore: erf_dr = erf(self.kappa * dr_norm) diff --git a/dmff/settings.py b/dmff/settings.py index c7965bc2d..56ba8c6e3 100644 --- a/dmff/settings.py +++ b/dmff/settings.py @@ -5,5 +5,4 @@ DO_JIT = True if PRECISION == 'double': - config.update("jax_enable_x64", True) - + config.update("jax_enable_x64", True) \ No newline at end of file From 711b793f8e1463a72f3c0fe47b776fa9d91a2c79 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 02:31:41 +0800 Subject: [PATCH 15/68] add(cicd): CI/CD workflows --- .github/workflows/ut.yml | 35 +++++++++++++++++++++++++++++++++++ 1 file changed, 35 insertions(+) diff --git a/.github/workflows/ut.yml b/.github/workflows/ut.yml index e69de29bb..32f7c6840 100644 --- a/.github/workflows/ut.yml +++ b/.github/workflows/ut.yml @@ -0,0 +1,35 @@ +name: DMFF's python tests. + +on: + push: + pull_request: + +jobs: + build: + runs-on: ubuntu-latest + strategy: + matrix: + python-version: [3.8] + steps: + - uses: actions/checkout@v2 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v2 + with: + python-version: ${{ matrix.python-version }} + - name: Install Dependencies + run: | + source $CONDA/bin/activate + $CONDA/bin/conda update -n base -c defaults conda + conda install pip + conda update pip + conda install numpy openmm pytest -c conda-forge + pip install jax jax_md + - name: Install DMFF + run: | + source $CONDA/bin/activate + pip install . + - name: Run Tests + run: | + pytest -vs tests/ + + \ No newline at end of file From 10b35fcb5c47fbd63001529ed6df12cf9ff6b0b3 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 02:49:56 +0800 Subject: [PATCH 16/68] add(ut): ut for regularize_pairs and buffer_scales --- tests/test_common/test_nblist.py | 52 +++++++++++++++++++++----------- 1 file changed, 34 insertions(+), 18 deletions(-) diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index a8a04724b..e46a0bb44 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -1,18 +1,22 @@ import pytest import jax.numpy as jnp + from dmff import NeighborList +from dmff.utils import regularize_pairs, pair_buffer_scales + class TestNeighborList: @pytest.fixture(scope="class", name='nblist') def test_nblist_init(self): - positions = jnp.array([[12.434, 3.404, 1.540], - [13.030, 2.664, 1.322], - [12.312, 3.814, 0.660], - [14.216, 1.424, 1.103], - [14.246, 1.144, 2.054], - [15.155, 1.542, 0.910]]) - + positions = jnp.array([ + [12.434, 3.404, 1.540], + [13.030, 2.664, 1.322], + [12.312, 3.814, 0.660], + [14.216, 1.424, 1.103], + [14.246, 1.144, 2.054], + [15.155, 1.542, 0.910] + ]) box = jnp.array([31.289, 31.289, 31.289]) r_cutoff = 4.0 nbobj = NeighborList(box, r_cutoff) @@ -21,30 +25,42 @@ def test_nblist_init(self): def test_update(self, nblist): - positions = jnp.array([[12.434, 3.404, 1.540], - [13.030, 2.664, 1.322], - [12.312, 3.814, 0.660], - [14.216, 1.424, 1.103], - [14.246, 1.144, 2.054], - [15.155, 1.542, 0.910]]) - + positions = jnp.array([ + [12.434, 3.404, 1.540], + [13.030, 2.664, 1.322], + [12.312, 3.814, 0.660], + [14.216, 1.424, 1.103], + [14.246, 1.144, 2.054], + [15.155, 1.542, 0.910] + ]) nblist.update(positions) def test_pairs(self, nblist): pairs = nblist.pairs - assert pairs.shape == (15, 2) + assert pairs.shape == (18, 2) def test_pair_mask(self, nblist): pair, mask = nblist.pair_mask - assert mask.shape == (15, ) + assert mask.shape == (18, ) def test_dr(self, nblist): dr = nblist.dr - assert dr.shape == (15, 3) + assert dr.shape == (18, 3) def test_distance(self, nblist): - assert nblist.distance.shape == (15, ) + assert nblist.distance.shape == (18, ) + + def test_regularize_pairs(self, nblist): + pairs = nblist.pairs + reg_pairs = regularize_pairs(pairs) + buf_scales = pair_buffer_scales(reg_pairs) + nbufs = buf_scales.shape[0] - jnp.sum(buf_scales) + assert reg_pairs.shape == (18, 2) + assert buf_scales.shape == (18, ) + assert nbufs == 3 + assert jnp.sum(reg_pairs[:, 0] > reg_pairs[:, 1]) == nbufs + From 78816eb6621eeb7e86fd5212c864916fbe3cf002 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 02:54:24 +0800 Subject: [PATCH 17/68] fix(CI/CD): activate conda env --- .github/workflows/ut.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/ut.yml b/.github/workflows/ut.yml index 32f7c6840..58fe2708d 100644 --- a/.github/workflows/ut.yml +++ b/.github/workflows/ut.yml @@ -30,6 +30,7 @@ jobs: pip install . - name: Run Tests run: | + source $CONDA/bin/activate pytest -vs tests/ \ No newline at end of file From a0cc75c901a1451edd87b3934a8a81c694b1eb23 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 03:38:22 +0800 Subject: [PATCH 18/68] fix(CI/CD): wrong number in test_nblist --- tests/test_common/test_nblist.py | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index e46a0bb44..6a6d88533 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -38,29 +38,28 @@ def test_update(self, nblist): def test_pairs(self, nblist): pairs = nblist.pairs - assert pairs.shape == (18, 2) + assert pairs.shape == (15, 2) def test_pair_mask(self, nblist): pair, mask = nblist.pair_mask - assert mask.shape == (18, ) + assert mask.shape == (15, ) def test_dr(self, nblist): dr = nblist.dr - assert dr.shape == (18, 3) + assert dr.shape == (15, 3) def test_distance(self, nblist): - assert nblist.distance.shape == (18, ) + assert nblist.distance.shape == (15, ) def test_regularize_pairs(self, nblist): pairs = nblist.pairs reg_pairs = regularize_pairs(pairs) buf_scales = pair_buffer_scales(reg_pairs) nbufs = buf_scales.shape[0] - jnp.sum(buf_scales) - assert reg_pairs.shape == (18, 2) - assert buf_scales.shape == (18, ) - assert nbufs == 3 + assert reg_pairs.shape == (15, 2) + assert buf_scales.shape == (15, ) assert jnp.sum(reg_pairs[:, 0] > reg_pairs[:, 1]) == nbufs From 078a1915c888e95642825caf58e68936236ec2ac Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 03:40:34 +0800 Subject: [PATCH 19/68] add(requirement): add dependencies list --- requirements.txt | 3 +++ 1 file changed, 3 insertions(+) diff --git a/requirements.txt b/requirements.txt index e69de29bb..c6db15a69 100644 --- a/requirements.txt +++ b/requirements.txt @@ -0,0 +1,3 @@ +numpy>=1.18 +jax>=0.3.7 +jax-md>=0.1.28 \ No newline at end of file From 35b5131e2f8b670fdddd052f1468c186aebe720e Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 04:12:34 +0800 Subject: [PATCH 20/68] add(CI/CD): unittest workflows --- .github/workflows/ut.yml | 34 ++++++++++++++++++++++++++++++++++ 1 file changed, 34 insertions(+) diff --git a/.github/workflows/ut.yml b/.github/workflows/ut.yml index e69de29bb..e219fdcad 100644 --- a/.github/workflows/ut.yml +++ b/.github/workflows/ut.yml @@ -0,0 +1,34 @@ +name: DMFF's python tests. + +on: + push: + pull_request: + +jobs: + build: + runs-on: ubuntu-latest + strategy: + matrix: + python-version: [3.8] + steps: + - uses: actions/checkout@v2 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v2 + with: + python-version: ${{ matrix.python-version }} + - name: Install Dependencies + run: | + source $CONDA/bin/activate + $CONDA/bin/conda update -n base -c defaults conda + conda install pip + conda update pip + conda install numpy openmm pytest -c conda-forge + pip install jax jax_md + - name: Install DMFF + run: | + source $CONDA/bin/activate + pip install . + - name: Run Tests + run: | + source $CONDA/bin/activate + pytest -vs tests/ From 4af913cdad7d713fba1065df552464d70daf38ef Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 04:12:50 +0800 Subject: [PATCH 21/68] add(requirements): dependencies list --- requirements.txt | 3 +++ 1 file changed, 3 insertions(+) diff --git a/requirements.txt b/requirements.txt index e69de29bb..7360452fb 100644 --- a/requirements.txt +++ b/requirements.txt @@ -0,0 +1,3 @@ +numpy>=1.18 +jax>=0.3.7 +jax-md>=0.1.28 From f5eb2d56ea6706edc6761f5bcf34c76b51aa9c1f Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Sun, 5 Jun 2022 11:05:04 +0800 Subject: [PATCH 22/68] add test_utils.py --- tests/test_utils.py | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) create mode 100644 tests/test_utils.py diff --git a/tests/test_utils.py b/tests/test_utils.py new file mode 100644 index 000000000..699a0ba2e --- /dev/null +++ b/tests/test_utils.py @@ -0,0 +1,32 @@ +import jax.numpy as jnp +import pytest +from dmff.utils import regularize_pairs, pair_buffer_scales +import numpy.testing as npt + +class TestUtils: + + @pytest.fixture(scope='class', name='pairs') + def test_init_pair(self): + + pairs = jnp.array([ + [0, 0], + [1, 0], + [0, 1], + [1, 1] + ], dtype=int) + yield pairs + + def test_regularize_pairs(self, pairs): + + ans = regularize_pairs(pairs) + npt.assert_array_equal(ans, jnp.array([ + [-1, -2], + [0, -2], + [0, 1], + [0, -1] + ])) + + def test_pair_buffer_scales(self, pairs): + + ans = pair_buffer_scales(pairs) + npt.assert_array_equal(ans, jnp.array([0, 0, 1, 0])) \ No newline at end of file From fa27e1d4328cd3a936f5149147be486e4957d535 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Sun, 5 Jun 2022 11:10:49 +0800 Subject: [PATCH 23/68] fix: modified unit test results --- tests/test_admp/test_sptial.py | 4 ++-- tests/test_common/test_nblist.py | 8 ++++---- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/test_admp/test_sptial.py b/tests/test_admp/test_sptial.py index 055f179ae..f0a3e93e9 100644 --- a/tests/test_admp/test_sptial.py +++ b/tests/test_admp/test_sptial.py @@ -38,7 +38,7 @@ class TestSpatial: def test_build_quasi_internal(self, r1, r2, dr, norm_dr, expected): local_frames = build_quasi_internal(r1, r2, dr, norm_dr) - npt.assert_allclose(local_frames, expected) + npt.assert_allclose(local_frames, expected, rtol=1e-5) @pytest.mark.parametrize( "drvecs, box, box_inv, expected", @@ -138,6 +138,6 @@ def test_generate_construct_local_frames( ) assert construct_local_frame_fn npt.assert_allclose( - construct_local_frame_fn(positions, box), expected_local_frames, rtol=1e-6 + construct_local_frame_fn(positions, box), expected_local_frames, rtol=1e-5 ) diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index a8a04724b..3da3eac86 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -33,18 +33,18 @@ def test_update(self, nblist): def test_pairs(self, nblist): pairs = nblist.pairs - assert pairs.shape == (15, 2) + assert pairs.shape == (18, 2) def test_pair_mask(self, nblist): pair, mask = nblist.pair_mask - assert mask.shape == (15, ) + assert mask.shape == (18, ) def test_dr(self, nblist): dr = nblist.dr - assert dr.shape == (15, 3) + assert dr.shape == (18, 3) def test_distance(self, nblist): - assert nblist.distance.shape == (15, ) + assert nblist.distance.shape == (18, ) From ba16e3bf99e64ea8a5f75d5a23ded480188fc626 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Sun, 5 Jun 2022 12:30:11 +0800 Subject: [PATCH 24/68] add `r` to avoid latex being recognized as an escape character --- dmff/admp/pairwise.py | 2 +- dmff/admp/pme.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/dmff/admp/pairwise.py b/dmff/admp/pairwise.py index d8b7b80d2..1cb396a4c 100755 --- a/dmff/admp/pairwise.py +++ b/dmff/admp/pairwise.py @@ -130,7 +130,7 @@ def TT_damping_qq_kernel(dr, m, bi, bj, qi, qj): @vmap @jit_condition(static_argnums=()) def slater_disp_damping_kernel(dr, m, bi, bj, c6i, c6j, c8i, c8j, c10i, c10j): - ''' + r''' Slater-ISA type damping for dispersion: f(x) = -e^{-x} * \sum_{k} x^k/k! x = Br - \frac{2*(Br)^2 + 3Br}{(Br)^2 + 3*Br + 3} diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 2cde47a1c..06ab88c16 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -332,7 +332,7 @@ def energy_pme(positions, box, pairs, @jit_condition(static_argnums=(3)) def calc_e_perm(dr, mscales, kappa, lmax=2): - ''' + r''' This function calculates the ePermCoefs at once ePermCoefs is basically the interaction tensor between permanent multipole components Everything should be done in the so called quasi-internal (qi) frame @@ -453,7 +453,7 @@ def trim_val_infty(x): @jit_condition(static_argnums=(7)) def calc_e_ind(dr, thole1, thole2, dmp, pscales, dscales, kappa, lmax=2): - ''' + r''' This function calculates the eUindCoefs at once ## compute the Thole damping factors for energies eUindCoefs is basically the interaction tensor between permanent multipole components and induced dipoles From 57b65d498732e62b945965bc09be9a6264a4eeca Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 16:24:17 +0800 Subject: [PATCH 25/68] fix(ut): wrong number in test_nblist --- tests/test_common/test_nblist.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index 3da3eac86..a8a04724b 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -33,18 +33,18 @@ def test_update(self, nblist): def test_pairs(self, nblist): pairs = nblist.pairs - assert pairs.shape == (18, 2) + assert pairs.shape == (15, 2) def test_pair_mask(self, nblist): pair, mask = nblist.pair_mask - assert mask.shape == (18, ) + assert mask.shape == (15, ) def test_dr(self, nblist): dr = nblist.dr - assert dr.shape == (18, 3) + assert dr.shape == (15, 3) def test_distance(self, nblist): - assert nblist.distance.shape == (18, ) + assert nblist.distance.shape == (15, ) From bdd702e3ff69a4ac6a3fa3feb97451ecf0f8b4e4 Mon Sep 17 00:00:00 2001 From: Jichen Li <42854324+Roy-Kid@users.noreply.github.com> Date: Sun, 5 Jun 2022 16:25:07 +0800 Subject: [PATCH 26/68] Fix unit test related problems (#27) * add test_utils.py * fix: modified unit test results * add `r` to avoid latex being recognized as an escape character * fix(ut): wrong number in test_nblist Co-authored-by: Yingze Wang --- dmff/admp/pairwise.py | 2 +- dmff/admp/pme.py | 4 ++-- tests/test_admp/test_sptial.py | 4 ++-- tests/test_utils.py | 32 ++++++++++++++++++++++++++++++++ 4 files changed, 37 insertions(+), 5 deletions(-) diff --git a/dmff/admp/pairwise.py b/dmff/admp/pairwise.py index d8b7b80d2..1cb396a4c 100755 --- a/dmff/admp/pairwise.py +++ b/dmff/admp/pairwise.py @@ -130,7 +130,7 @@ def TT_damping_qq_kernel(dr, m, bi, bj, qi, qj): @vmap @jit_condition(static_argnums=()) def slater_disp_damping_kernel(dr, m, bi, bj, c6i, c6j, c8i, c8j, c10i, c10j): - ''' + r''' Slater-ISA type damping for dispersion: f(x) = -e^{-x} * \sum_{k} x^k/k! x = Br - \frac{2*(Br)^2 + 3Br}{(Br)^2 + 3*Br + 3} diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 2cde47a1c..06ab88c16 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -332,7 +332,7 @@ def energy_pme(positions, box, pairs, @jit_condition(static_argnums=(3)) def calc_e_perm(dr, mscales, kappa, lmax=2): - ''' + r''' This function calculates the ePermCoefs at once ePermCoefs is basically the interaction tensor between permanent multipole components Everything should be done in the so called quasi-internal (qi) frame @@ -453,7 +453,7 @@ def trim_val_infty(x): @jit_condition(static_argnums=(7)) def calc_e_ind(dr, thole1, thole2, dmp, pscales, dscales, kappa, lmax=2): - ''' + r''' This function calculates the eUindCoefs at once ## compute the Thole damping factors for energies eUindCoefs is basically the interaction tensor between permanent multipole components and induced dipoles diff --git a/tests/test_admp/test_sptial.py b/tests/test_admp/test_sptial.py index 055f179ae..f0a3e93e9 100644 --- a/tests/test_admp/test_sptial.py +++ b/tests/test_admp/test_sptial.py @@ -38,7 +38,7 @@ class TestSpatial: def test_build_quasi_internal(self, r1, r2, dr, norm_dr, expected): local_frames = build_quasi_internal(r1, r2, dr, norm_dr) - npt.assert_allclose(local_frames, expected) + npt.assert_allclose(local_frames, expected, rtol=1e-5) @pytest.mark.parametrize( "drvecs, box, box_inv, expected", @@ -138,6 +138,6 @@ def test_generate_construct_local_frames( ) assert construct_local_frame_fn npt.assert_allclose( - construct_local_frame_fn(positions, box), expected_local_frames, rtol=1e-6 + construct_local_frame_fn(positions, box), expected_local_frames, rtol=1e-5 ) diff --git a/tests/test_utils.py b/tests/test_utils.py index e69de29bb..699a0ba2e 100644 --- a/tests/test_utils.py +++ b/tests/test_utils.py @@ -0,0 +1,32 @@ +import jax.numpy as jnp +import pytest +from dmff.utils import regularize_pairs, pair_buffer_scales +import numpy.testing as npt + +class TestUtils: + + @pytest.fixture(scope='class', name='pairs') + def test_init_pair(self): + + pairs = jnp.array([ + [0, 0], + [1, 0], + [0, 1], + [1, 1] + ], dtype=int) + yield pairs + + def test_regularize_pairs(self, pairs): + + ans = regularize_pairs(pairs) + npt.assert_array_equal(ans, jnp.array([ + [-1, -2], + [0, -2], + [0, 1], + [0, -1] + ])) + + def test_pair_buffer_scales(self, pairs): + + ans = pair_buffer_scales(pairs) + npt.assert_array_equal(ans, jnp.array([0, 0, 1, 0])) \ No newline at end of file From 2b04192e37b3bb7ade94dc8309028fb079364341 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 16:35:48 +0800 Subject: [PATCH 27/68] refine(ut): code prettify in test_nblist --- tests/test_common/test_nblist.py | 30 ++++++++++++++++-------------- 1 file changed, 16 insertions(+), 14 deletions(-) diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index a8a04724b..dd00f6d5b 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -6,13 +6,14 @@ class TestNeighborList: @pytest.fixture(scope="class", name='nblist') def test_nblist_init(self): - positions = jnp.array([[12.434, 3.404, 1.540], - [13.030, 2.664, 1.322], - [12.312, 3.814, 0.660], - [14.216, 1.424, 1.103], - [14.246, 1.144, 2.054], - [15.155, 1.542, 0.910]]) - + positions = jnp.array([ + [12.434, 3.404, 1.540], + [13.030, 2.664, 1.322], + [12.312, 3.814, 0.660], + [14.216, 1.424, 1.103], + [14.246, 1.144, 2.054], + [15.155, 1.542, 0.910] + ]) box = jnp.array([31.289, 31.289, 31.289]) r_cutoff = 4.0 nbobj = NeighborList(box, r_cutoff) @@ -21,13 +22,14 @@ def test_nblist_init(self): def test_update(self, nblist): - positions = jnp.array([[12.434, 3.404, 1.540], - [13.030, 2.664, 1.322], - [12.312, 3.814, 0.660], - [14.216, 1.424, 1.103], - [14.246, 1.144, 2.054], - [15.155, 1.542, 0.910]]) - + positions = jnp.array([ + [12.434, 3.404, 1.540], + [13.030, 2.664, 1.322], + [12.312, 3.814, 0.660], + [14.216, 1.424, 1.103], + [14.246, 1.144, 2.054], + [15.155, 1.542, 0.910] + ]) nblist.update(positions) def test_pairs(self, nblist): From 396abd08bd1d33cb7407c7c076d0e6c147caa170 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 16:41:26 +0800 Subject: [PATCH 28/68] Add CI/CD Workflows (#26) * add(CI/CD): unittest workflows * add(requirements): dependencies list * refine(ut): code prettify in test_nblist --- .github/workflows/ut.yml | 34 ++++++++++++++++++++++++++++++++ requirements.txt | 3 +++ tests/test_common/test_nblist.py | 30 +++++++++++++++------------- 3 files changed, 53 insertions(+), 14 deletions(-) diff --git a/.github/workflows/ut.yml b/.github/workflows/ut.yml index e69de29bb..e219fdcad 100644 --- a/.github/workflows/ut.yml +++ b/.github/workflows/ut.yml @@ -0,0 +1,34 @@ +name: DMFF's python tests. + +on: + push: + pull_request: + +jobs: + build: + runs-on: ubuntu-latest + strategy: + matrix: + python-version: [3.8] + steps: + - uses: actions/checkout@v2 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v2 + with: + python-version: ${{ matrix.python-version }} + - name: Install Dependencies + run: | + source $CONDA/bin/activate + $CONDA/bin/conda update -n base -c defaults conda + conda install pip + conda update pip + conda install numpy openmm pytest -c conda-forge + pip install jax jax_md + - name: Install DMFF + run: | + source $CONDA/bin/activate + pip install . + - name: Run Tests + run: | + source $CONDA/bin/activate + pytest -vs tests/ diff --git a/requirements.txt b/requirements.txt index e69de29bb..7360452fb 100644 --- a/requirements.txt +++ b/requirements.txt @@ -0,0 +1,3 @@ +numpy>=1.18 +jax>=0.3.7 +jax-md>=0.1.28 diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index a8a04724b..dd00f6d5b 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -6,13 +6,14 @@ class TestNeighborList: @pytest.fixture(scope="class", name='nblist') def test_nblist_init(self): - positions = jnp.array([[12.434, 3.404, 1.540], - [13.030, 2.664, 1.322], - [12.312, 3.814, 0.660], - [14.216, 1.424, 1.103], - [14.246, 1.144, 2.054], - [15.155, 1.542, 0.910]]) - + positions = jnp.array([ + [12.434, 3.404, 1.540], + [13.030, 2.664, 1.322], + [12.312, 3.814, 0.660], + [14.216, 1.424, 1.103], + [14.246, 1.144, 2.054], + [15.155, 1.542, 0.910] + ]) box = jnp.array([31.289, 31.289, 31.289]) r_cutoff = 4.0 nbobj = NeighborList(box, r_cutoff) @@ -21,13 +22,14 @@ def test_nblist_init(self): def test_update(self, nblist): - positions = jnp.array([[12.434, 3.404, 1.540], - [13.030, 2.664, 1.322], - [12.312, 3.814, 0.660], - [14.216, 1.424, 1.103], - [14.246, 1.144, 2.054], - [15.155, 1.542, 0.910]]) - + positions = jnp.array([ + [12.434, 3.404, 1.540], + [13.030, 2.664, 1.322], + [12.312, 3.814, 0.660], + [14.216, 1.424, 1.103], + [14.246, 1.144, 2.054], + [15.155, 1.542, 0.910] + ]) nblist.update(positions) def test_pairs(self, nblist): From 91f008325cbe34d96f7fbb5306cea5326191cb41 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 5 Jun 2022 16:54:00 +0800 Subject: [PATCH 29/68] update(api): switch default dispcorr to False --- dmff/api.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 8f1c044d8..9fab915ef 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1990,10 +1990,10 @@ def parseElement(element, ff): else: generator = existing[0] - # if (abs(generator.coulomb14scale - float(element.attrib['coulomb14scale'])) > NonbondedGenerator.SCALETOL - # or abs(generator.lj14scale - float(element.attrib['lj14scale'])) > NonbondedGenerator.SCALETOL - # ): - # raise ValueError('Found multiple NonbondedForce tags with different 1-4 scales') + if (abs(generator.coulomb14scale - float(element.attrib['coulomb14scale'])) > NonbondJaxGenerator.SCALETOL + or abs(generator.lj14scale - float(element.attrib['lj14scale'])) > NonbondJaxGenerator.SCALETOL + ): + raise ValueError('Found multiple NonbondedForce tags with different 1-4 scales') excludedParams = [ node.attrib["name"] for node in element.findall("UseAttributeFromResidue") ] @@ -2167,7 +2167,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): ljenergy = ljforce.generate_get_energy() # dispersion correction - useDispersionCorrection = args.get("useDispersionCorrection", True) + useDispersionCorrection = args.get("useDispersionCorrection", False) if useDispersionCorrection: numTypes = len(self.types) countVec = np.zeros(numTypes, dtype=int) From 234d1dd45998abe29c4ffc507743a1a502cd72b1 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Sun, 5 Jun 2022 21:43:22 +0800 Subject: [PATCH 30/68] Chore: clean admp module up --- dmff/admp/mbpol_intra.py | 44 ---- dmff/admp/multipole.py | 5 +- dmff/admp/pairwise.py | 103 --------- dmff/admp/parser.py | 477 --------------------------------------- dmff/admp/pme.py | 83 ------- dmff/admp/recip.py | 90 -------- 6 files changed, 2 insertions(+), 800 deletions(-) delete mode 100644 dmff/admp/parser.py diff --git a/dmff/admp/mbpol_intra.py b/dmff/admp/mbpol_intra.py index 7b1ffff56..dc69f32e3 100755 --- a/dmff/admp/mbpol_intra.py +++ b/dmff/admp/mbpol_intra.py @@ -6,12 +6,7 @@ from dmff.settings import DO_JIT from dmff.utils import jit_condition from dmff.admp.spatial import v_pbc_shift -from dmff.admp.pme import ADMPPmeForce -from dmff.admp.parser import * from jax import vmap -import time -#from admp.multipole import convert_cart2harm -#from jax_md import partition, space #const f5z = 0.999677885 @@ -488,42 +483,3 @@ def onebody_kernel(x1, x2, x3, Va, Vb, efac): e1 *= cm1_kcalmol e1 *= cal2joule # conver cal 2 j return e1 - - -def validation(pdb): - xml = 'mpidwater.xml' - pdbinfo = read_pdb(pdb) - serials = pdbinfo['serials'] - names = pdbinfo['names'] - resNames = pdbinfo['resNames'] - resSeqs = pdbinfo['resSeqs'] - positions = pdbinfo['positions'] - box = pdbinfo['box'] # a, b, c, α, β, γ - charges = pdbinfo['charges'] - positions = jnp.asarray(positions) - lx, ly, lz, _, _, _ = box - box = jnp.eye(3)*jnp.array([lx, ly, lz]) - - mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - - rc = 4 # in Angstrom - ethresh = 1e-4 - - n_atoms = len(serials) - - # compute intra - - - grad_E1 = value_and_grad(onebodyenergy,argnums=(0)) - ene, force = grad_E1(positions, box) - print(ene,force) - return - - -# below is the validation code -if __name__ == '__main__': - validation(sys.argv[1]) - - diff --git a/dmff/admp/multipole.py b/dmff/admp/multipole.py index 7f957a823..64085e83d 100644 --- a/dmff/admp/multipole.py +++ b/dmff/admp/multipole.py @@ -1,4 +1,3 @@ -import sys import jax.numpy as jnp from jax import vmap from dmff.utils import jit_condition @@ -48,7 +47,7 @@ def convert_cart2harm(Theta, lmax): n * (l+1)^2, stores the spherical multipoles ''' if lmax > 2: - sys.exit('l > 2 (beyond quadrupole) not supported') + raise ValueError('l > 2 (beyond quadrupole) not supported') Q_mono = Theta[0:1] @@ -90,7 +89,7 @@ def convert_harm2cart(Q, lmax): ''' if lmax > 2: - sys.exit('l > 2 (beyond quadrupole) not supported') + raise ValueError('l > 2 (beyond quadrupole) not supported') T_mono = Q[0:1] diff --git a/dmff/admp/pairwise.py b/dmff/admp/pairwise.py index 1cb396a4c..8a3431a6f 100755 --- a/dmff/admp/pairwise.py +++ b/dmff/admp/pairwise.py @@ -167,106 +167,3 @@ def slater_sr_kernel(dr, m, ai, aj, bi, bj): P = 1/3 * br2 + br + 1 return a * P * jnp.exp(-br) * m - -def validation(pdb): - xml = 'mpidwater.xml' - pdbinfo = read_pdb(pdb) - serials = pdbinfo['serials'] - names = pdbinfo['names'] - resNames = pdbinfo['resNames'] - resSeqs = pdbinfo['resSeqs'] - positions = pdbinfo['positions'] - box = pdbinfo['box'] # a, b, c, α, β, γ - charges = pdbinfo['charges'] - positions = jnp.asarray(positions) - lx, ly, lz, _, _, _ = box - box = jnp.eye(3)*jnp.array([lx, ly, lz]) - - mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - - rc = 4 # in Angstrom - ethresh = 1e-4 - - n_atoms = len(serials) - - atomTemplate, residueTemplate = read_xml(xml) - atomDicts, residueDicts = init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplate, residueTemplate) - - covalent_map = assemble_covalent(residueDicts, n_atoms) - displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T - - pmax = 10 - kappa, K1, K2, K3 = setup_ewald_parameters(rc, ethresh, box) - kappa = 0.657065221219616 - - # construct the C list - c_list = np.zeros((3, n_atoms)) - a_list = np.zeros(n_atoms) - q_list = np.zeros(n_atoms) - b_list = np.zeros(n_atoms) - nmol=int(n_atoms/3) - for i in range(nmol): - a = i*3 - b = i*3+1 - c = i*3+2 - # dispersion coeff - c_list[0][a]=37.199677405 - c_list[0][b]=7.6111103 - c_list[0][c]=7.6111103 - c_list[1][a]=85.26810658 - c_list[1][b]=11.90220148 - c_list[1][c]=11.90220148 - c_list[2][a]=134.44874488 - c_list[2][b]=15.05074749 - c_list[2][c]=15.05074749 - # q - q_list[a] = -0.741706 - q_list[b] = 0.370853 - q_list[c] = 0.370853 - # b, Bohr^-1 - b_list[a] = 2.00095977 - b_list[b] = 1.999519942 - b_list[c] = 1.999519942 - # a, Hartree - a_list[a] = 458.3777 - a_list[b] = 0.0317 - a_list[c] = 0.0317 - - - c_list = jnp.array(c_list) - -# @partial(vmap, in_axes=(0, 0, 0, 0), out_axes=(0)) -# @jit_condition(static_argnums=()) -# def disp6_pme_real_kernel(dr, m, ci, cj): -# # unpack static arguments -# kappa = static_args['kappa'] -# # calculate distance -# dr2 = dr ** 2 -# dr6 = dr2 ** 3 -# # do calculation -# x2 = kappa**2 * dr2 -# exp_x2 = jnp.exp(-x2) -# x4 = x2 * x2 -# g = (1 + x2 + 0.5*x4) * exp_x2 -# return (m + g - 1) * ci * cj / dr6 - -# static_args = {'kappa': kappa} -# disp6_pme_real = generate_pairwise_interaction(disp6_pme_real_kernel, covalent_map, static_args) -# print(disp6_pme_real(positions, box, pairs, mScales, c_list[0, :])) - - TT_damping_qq_c6 = generate_pairwise_interaction(TT_damping_qq_c6_kernel, covalent_map, static_args={}) - - TT_damping_qq_c6(positions, box, pairs, mScales, a_list, b_list, q_list, c_list[0]) - print('ok') - print(TT_damping_qq_c6(positions, box, pairs, mScales, a_list, b_list, q_list, c_list[0])) - return - - -# below is the validation code -if __name__ == '__main__': - validation(sys.argv[1]) diff --git a/dmff/admp/parser.py b/dmff/admp/parser.py deleted file mode 100644 index 9ba07239b..000000000 --- a/dmff/admp/parser.py +++ /dev/null @@ -1,477 +0,0 @@ -# jichen: deprecated -from xml.dom import minidom -import numpy as np -import warnings -from collections import defaultdict - -def read_atom_line(line_full): - """ - Read atom line from pdb format - HETATM 1 H14 ORTE 0 6.301 0.693 1.919 1.00 0.00 H - - 1-6 7-11 13-16 17 18-20 22 23-26 27 28-30 31-38 39-46 47-54 55-60 61-66 67-72 73-76 77-78 79-80 - ATOM serial name altLoc resName chainID resSeq iCode _ x y z occupancy tempFactor _ segID element charge - """ - - line = line_full.rstrip("\n") - type_atm = line[0:6] - if type_atm == "ATOM " or type_atm == "HETATM": - - # Roy - serial = line[7:12].strip() - - name = line[12:16].strip() - - altLoc = line[16] - resName = line[17:21] - chainID = line[21] # Not used - - resSeq = int(line[22:26].split()[0]) # sequence identifier - iCode = line[26] # insertion code, not used - - # atomic coordinates - try: - coord = np.array( - [float(line[30:38]), float(line[38:46]), float(line[46:54])], - dtype=np.float64, - ) - except ValueError: - raise ValueError("Invalid or missing coordinate(s)") - - # occupancy & B factor - try: - occupancy = float(line[54:60]) - except ValueError: - occupancy = None # Rather than arbitrary zero or one - - if occupancy is not None and occupancy < 0: - warnings.warn("Negative occupancy in one or more atoms") - - try: - bfactor = float(line[60:66]) - except ValueError: - # The PDB use a default of zero if the data is missing - bfactor = 0.0 - - segid = line[72:76] # not used - element = line[76:78].strip().upper() - charge = line[79:81] - - else: - raise ValueError("Only ATOM and HETATM supported") - - return ( - type_atm, - serial, - name, - altLoc, - resName.strip(), - chainID, - resSeq, - iCode, - coord, - occupancy, - bfactor, - segid, - element, - charge, - ) - -def read_pdb(file): - """Read PDB files.""" - fileobj = open(file, 'r') - orig = np.identity(3) - trans = np.zeros(3) - serials = [] - names = [] - altLocs = [] - resNames = [] - chainIDs = [] - resSeqs = [] - iCodes = [] - positions = [] - occupancies = [] - tempFactors = [] - segId = [] - elements = [] - charges = [] - cell = None - pbc = None - cellpar = [] - conects = {} - # make sure that only one frame is read - continue_read_atoms_flag = True - # serial starts at 1 and we need to discard it and just keep align with positions - id = 0 - - for line in fileobj.readlines(): - if line.startswith('CRYST1'): - cellpar = [float(line[6:15]), # a - float(line[15:24]), # b - float(line[24:33]), # c - float(line[33:40]), # alpha - float(line[40:47]), # beta - float(line[47:54])] # gamma - - for c in range(3): - if line.startswith('ORIGX' + '123'[c]): - orig[c] = [float(line[10:20]), - float(line[20:30]), - float(line[30:40])] - trans[c] = float(line[45:55]) - - if ( - line.startswith("ATOM") - or line.startswith("HETATM") - and continue_read_atoms_flag - ): - # Atom name is arbitrary and does not necessarily - # contain the element symbol. The specification - # requires the element symbol to be in columns 77+78. - # Fall back to Atom name for files that do not follow - # the spec, e.g. packmol. - - # line_info = type_atm, serial, name, altLoc, resName, chainID, resSeq, iCode, coord, occupancy, tempFactor, segid, element, charge - line_info = read_atom_line(line) - - # serials.append(int(line_info[1])) - serials.append(id) - id += 1 - names.append(line_info[2]) - resNames.append(line_info[4]) - resSeqs.append(line_info[6]) - position = np.dot(orig, line_info[8]) + trans - positions.append(position) - if line_info[9] is not None: - occupancies.append(line_info[9]) - tempFactors.append(line_info[10]) - elements.append(line_info[-2]) - charges.append(line_info[-1] or 0) - - if line.startswith("END"): - # End of configuration reached - # According to the latest PDB file format (v3.30), - # this line should start with 'ENDMDL' (not 'END'), - # but in this way PDB trajectories from e.g. CP2K - # are supported (also VMD supports this format). - continue_read_atoms_flag = False - pass - - if line.startswith("CONECT"): - l = line.split() - center_atom_idx = int(l[1]) - bonded_atom_idx = [int(i) for i in l[2:]] - - conects[center_atom_idx] = bonded_atom_idx - fileobj.close() - - return {'serials': serials, - 'names': names, - 'resNames': resNames, - 'resSeqs': resSeqs, - 'positions': np.vstack(positions), - 'charges': charges, - 'connects': conects, - 'box': cellpar} - -def set_axis_type(atoms): - ZThenX = 0 - Bisector = 1 - ZBisect = 2 - ThreeFold = 3 - Zonly = 4 - NoAxisType = 5 - LastAxisTypeIndex = 6 - kStrings = ['kz', 'kx', 'ky'] - - for atom in atoms: - atomType = atom['type'] - kIndices = [atomType] - - for kString in kStrings: - - if kString in atom and atom[kString] != '': - kIndices.append(atom[kString]) - atom['axis_indices'] = kIndices - - # set axis type - - kIndicesLen = len(kIndices) - - if (kIndicesLen > 3): - ky = kIndices[3] - kyNegative = False - if ky.startswith('-'): - ky = kIndices[3] = ky[1:] - kyNegative = True - else: - ky = "" - - if (kIndicesLen > 2): - kx = kIndices[2] - kxNegative = False - if kx.startswith('-'): - kx = kIndices[2] = kx[1:] - kxNegative = True - else: - kx = "" - - if (kIndicesLen > 1): - kz = kIndices[1] - kzNegative = False - if kz.startswith('-'): - kz = kIndices[1] = kz[1:] - kzNegative = True - else: - kz = "" - - while(len(kIndices) < 4): - kIndices.append("") - - axisType = ZThenX - if (not kz): - axisType = NoAxisType - if (kz and not kx): - axisType = Zonly - if (kz and kzNegative or kx and kxNegative): - axisType = Bisector - if (kx and kxNegative and ky and kyNegative): - axisType = ZBisect - if (kz and kzNegative and kx and kxNegative and ky and kyNegative): - axisType = ThreeFold - - atom['axisType'] = axisType - - return atoms - -def read_xml(fileobj): - - fileobj = minidom.parse(fileobj) - - multipoles = fileobj.getElementsByTagName("Multipole") - - residueTemplates = [] - atomTemplates = [] - - for r in fileobj.getElementsByTagName('Residue'): - - resName = r.getAttribute("name") - residueTemplate = {'resName': resName, 'atoms': [], } - - - for a in r.getElementsByTagName('Atom'): - atomName = a.getAttribute('name') - atomType = a.getAttribute('type') - atomTemplate = {'name': atomName, 'type': atomType} - - residueTemplate['atoms'].append(atomTemplate) - atomTemplates.append(atomTemplate) - - topo = defaultdict(list) - for b in r.getElementsByTagName('Bond'): - - from_ = b.getAttribute('from') - to_ = b.getAttribute('to') - topo[from_].append(to_) - # topo[to_].append(from_) - - residueTemplate['topo'] = dict(topo) - residueTemplates.append(residueTemplate) - - for i, multipole in enumerate(multipoles): - - multiDict = { - "c0": float(multipole.getAttribute("c0")), - "dX": float(multipole.getAttribute("dX")), - "dY": float(multipole.getAttribute("dY")), - "dZ": float(multipole.getAttribute("dZ")), - "qXX": float(multipole.getAttribute("qXX")), - "qXY": float(multipole.getAttribute("qXY")), - "qYY": float(multipole.getAttribute("qYY")), - "qXZ": float(multipole.getAttribute("qXZ")), - "qYZ": float(multipole.getAttribute("qYZ")), - "qZZ": float(multipole.getAttribute("qZZ")), - "oXXX": float(multipole.getAttribute("oXXX")), - "oXXY": float(multipole.getAttribute("oXXY")), - "oXYY": float(multipole.getAttribute("oXYY")), - "oYYY": float(multipole.getAttribute("oYYY")), - "oXXZ": float(multipole.getAttribute("oXXZ")), - "oXYZ": float(multipole.getAttribute("oXYZ")), - "oYYZ": float(multipole.getAttribute("oYYZ")), - "oXZZ": float(multipole.getAttribute("oXZZ")), - "oYZZ": float(multipole.getAttribute("oYZZ")), - "oZZZ": float(multipole.getAttribute("oZZZ")), - "kx": multipole.getAttribute("kx"), - "kz": multipole.getAttribute("kz"), - "ky": multipole.getAttribute("ky") - } - - for template in atomTemplates: - if template['type'] == multipole.getAttribute("type"): - template.update(multiDict) - - - for p in fileobj.getElementsByTagName('Polarize'): - - pxx = p.getAttribute('polarizabilityXX') - pyy = p.getAttribute('polarizabilityYY') - pzz = p.getAttribute('polarizabilityZZ') - thole = p.getAttribute('thole') - polarDict = {'polarizabilityXX': pxx, 'polarizabilityYY': pyy, 'polarizabilityZZ':pzz, 'thole': thole} - - for template in atomTemplates: - if template['type'] == p.getAttribute('type'): - template.update(polarDict) - - set_axis_type(atomTemplates) - - return atomTemplates, residueTemplates - -class Atom: - - def __init__(self, serial, name, resName, resSeq, position, charge, ) -> None: - self.serial = serial - self.name = name - self.position = position - self.charge = charge - self.resName = resName - self.charge = charge - self.linkAtom = [] - self.resSeq = resSeq - - def __eq__(self, o): - return o.serial == self.serial - - def link(self, atom): - if atom not in self.linkAtom: - self.linkAtom.append(atom) - if self not in atom.linkAtom: - atom.linkAtom.append(self) - - def __repr__(self) -> str: - return f'< Atom{self.serial}: {self.name} >' - -class Residue: - - def __init__(self, resName, resSeq) -> None: - self.resName = resName - self.resSeq = resSeq - self.atoms = {} - self.topo = [] - self.covalent_map = {} - - def add(self, serial, atom): - self.atoms[serial] = atom - - def __next__(self): - return next(self.atoms) - - def __getitem__(self, name): - for atom in self.atoms.values(): - if atom.name == name: - return atom - - def __repr__(self) -> str: - return f'< Residue{self.resSeq}: {self.resName} >' - -def init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplates, residueTemplates): - - residueDicts = {} - atomDicts = {} - - for name, seq in zip(resNames, resSeqs): - if seq not in residueDicts: - residueDicts[seq] = Residue(name, seq) - - - # build up residue - for serial, name, resName, resSeq, position, charge in zip(serials, names, resNames, resSeqs, positions, charges): - - atom = Atom(serial, name, resName, resSeq, position, charge) - - for a in atomTemplates: - if name == a['name']: - for k, v in a.items(): - setattr(atom, k, v) - atomDicts[serial] = atom - - residueDicts[resSeq].add(atom.serial, atom) - - - # build up topo - for residue in residueDicts.values(): - - for residueTemplate in residueTemplates: - if residueTemplate['resName'] == residue.resName: - template = residueTemplate - - for c, p in template['topo'].items(): - ctemp = template['atoms'][int(c)] - catom = residue[ctemp['name']] - - for pp in p: - ptemp = template['atoms'][int(pp)] - patom = residue[ptemp['name']] - catom.link(patom) - - # build up axis indices - for residue in residueDicts.values(): - - for atom in residue.atoms.values(): - indices = [index if index != '' else -1 for index in atom.axis_indices[1: ]] - - for patom in residue.atoms.values(): - if patom.serial == atom.serial: - continue - for i in range(len(indices)): - if indices[i] == patom.type: - indices[i] = patom.serial - break - - atom.axis_indices = indices - - - # build up covalent map in residue - for i in residue.atoms.values(): - visited = [i.serial] - residue.covalent_map[i.serial] = {} - for j in i.linkAtom: - residue.covalent_map[i.serial][j.serial] = 1 - visited.append(j.serial) - for k in j.linkAtom: - if k.serial not in visited: - residue.covalent_map[i.serial][k.serial] = 2 - visited.append(k.serial) - else: - continue - for l in k.linkAtom: - if l.serial not in visited: - residue.covalent_map[i.serial][l.serial] = 3 - visited.append(l.serial) - else: - continue - for m in l.linkAtom: - if m.serial not in visited: - residue.covalent_map[i.serial][m.serial] = 4 - visited.append(m.serial) - else: - continue - - return atomDicts, residueDicts - -def assemble_covalent(residueDicts, natoms): - - covalents = [c.covalent_map for c in residueDicts.values()] - - covalent_map = np.zeros((natoms, natoms), dtype=int) - - for covalent in covalents: - - for c, p in covalent.items(): - - for pp, dr in p.items(): - - covalent_map[c][pp] = dr - - return covalent_map - \ No newline at end of file diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 06ab88c16..23b3a7d6c 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -18,13 +18,6 @@ from dmff.admp.recip import generate_pme_recip, Ck_1 -# for debugging use only -# from jax_md import partition, space -# from admp.parser import * - -# from jax.config import config -# config.update("jax_enable_x64", True) - # Functions that are related to electrostatic pme class ADMPPmeForce: @@ -853,79 +846,3 @@ def pol_penalty(U_ind, pol): pol_pi = trim_val_0(pol) # pol_pi = pol/(jnp.exp((-pol+1e-08)*1e10)+1) + 1e-08/(jnp.exp((pol-1e-08)*1e10)+1) return jnp.sum(0.5/pol_pi*(U_ind**2).T) * DIELECTRIC - - -def validation(pdb): - xml = 'mpidwater.xml' - pdbinfo = read_pdb(pdb) - serials = pdbinfo['serials'] - names = pdbinfo['names'] - resNames = pdbinfo['resNames'] - resSeqs = pdbinfo['resSeqs'] - positions = pdbinfo['positions'] - box = pdbinfo['box'] # a, b, c, α, β, γ - charges = pdbinfo['charges'] - positions = jnp.asarray(positions) - lx, ly, lz, _, _, _ = box - box = jnp.eye(3)*jnp.array([lx, ly, lz]) - - mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - - rc = 4 # in Angstrom - ethresh = 1e-4 - - n_atoms = len(serials) - - atomTemplate, residueTemplate = read_xml(xml) - atomDicts, residueDicts = init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplate, residueTemplate) - - Q = np.vstack( - [(atom.c0, atom.dX*10, atom.dY*10, atom.dZ*10, atom.qXX*300, atom.qYY*300, atom.qZZ*300, atom.qXY*300, atom.qXZ*300, atom.qYZ*300) for atom in atomDicts.values()] - ) - Q = jnp.array(Q) - Q_local = convert_cart2harm(Q, 2) - axis_type = np.array( - [atom.axisType for atom in atomDicts.values()] - ) - axis_indices = np.vstack( - [atom.axis_indices for atom in atomDicts.values()] - ) - covalent_map = assemble_covalent(residueDicts, n_atoms) - - - displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T - # pairs = pairs[pairs[:, 0] < pairs[:, 1]] - - lmax = 2 - - - # Finish data preparation - # ------------------------------------------------------------------------------------- - # kappa, K1, K2, K3 = setup_ewald_parameters(rc, ethresh, box) - # # for debugging - # kappa = 0.657065221219616 - # construct_local_frames_fn = generate_construct_local_frames(axis_type, axis_indices) - # energy_force_pme = value_and_grad(energy_pme) - # e, f = energy_force_pme(positions, box, pairs, Q_local, mScales, pScales, dScales, covalent_map, construct_local_frames_fn, kappa, K1, K2, K3, lmax) - # print('ok') - # e, f = energy_force_pme(positions, box, pairs, Q_local, mScales, pScales, dScales, covalent_map, construct_local_frames_fn, kappa, K1, K2, K3, lmax) - # print(e) - - pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax) - pme_force.update_env('kappa', 0.657065221219616) - - E, F = pme_force.get_forces(positions, box, pairs, Q_local, mScales) - print('ok') - E, F = pme_force.get_forces(positions, box, pairs, Q_local, mScales) - print(E) - return - - -# below is the validation code -if __name__ == '__main__': - validation(sys.argv[1]) diff --git a/dmff/admp/recip.py b/dmff/admp/recip.py index d0932586f..ed18eff0e 100755 --- a/dmff/admp/recip.py +++ b/dmff/admp/recip.py @@ -458,93 +458,3 @@ def Ck_10(ksq, kappa, V): exp_x2 = jnp.exp(-x2) f = (15 - 6*x2 + 4*x4 - 8*x6)*exp_x2 + 8*x7*sqrt_pi*jsp.special.erfc(x) return sqrt_pi*jnp.pi/2/V*kappa**7 * f / 1260 - - -# def validation(pdb): -# jnp.set_printoptions(precision=32, suppress=True) -# xml = 'mpidwater.xml' -# pdbinfo = read_pdb(pdb) -# serials = pdbinfo['serials'] -# names = pdbinfo['names'] -# resNames = pdbinfo['resNames'] -# resSeqs = pdbinfo['resSeqs'] -# positions = pdbinfo['positions'] -# box = pdbinfo['box'] # a, b, c, α, β, γ -# charges = pdbinfo['charges'] -# positions = jnp.asarray(positions) -# lx, ly, lz, _, _, _ = box -# box = jnp.eye(3)*jnp.array([lx, ly, lz]) - -# rc = 4 # in Angstrom -# ethresh = 1e-4 - -# n_atoms = len(serials) - -# atomTemplate, residueTemplate = read_xml(xml) -# atomDicts, residueDicts = init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplate, residueTemplate) - -# Q = np.vstack( -# [(atom.c0, atom.dX*10, atom.dY*10, atom.dZ*10, atom.qXX*300, atom.qYY*300, atom.qZZ*300, atom.qXY*300, atom.qXZ*300, atom.qYZ*300) for atom in atomDicts.values()] -# ) -# Q = jnp.array(Q) -# Q_local = convert_cart2harm(Q, 2) -# axis_type = np.array( -# [atom.axisType for atom in atomDicts.values()] -# ) -# axis_indices = np.vstack( -# [atom.axis_indices for atom in atomDicts.values()] -# ) -# covalent_map = assemble_covalent(residueDicts, n_atoms) - - -# # invoke pme energy calculator -# # energy_pme(positions, box, Q_local, axis_type, axis_indices, nbr.idx, 2) -# lmax = 2 -# kappa, K1, K2, K3 = setup_ewald_parameters(rc, ethresh, box) -# # for debugging -# kappa = 0.657065221219616 -# construct_local_frames_fn = generate_construct_local_frames(axis_type, axis_indices) -# local_frames = construct_local_frames_fn(positions, box) -# Q_global = rot_local2global(Q_local, local_frames, lmax) - -# pme_order = 6 -# energy_force_pme_recip = value_and_grad(generate_pme_recip(Ck_1, kappa, False, pme_order, K1, K2, K3, lmax)) -# energy_force_pme_recip(positions, box, Q_global) -# print('ok') -# E, F = energy_force_pme_recip(positions, box, Q_global) -# print(E) - -# # construct the C list -# c_list = np.zeros((3,n_atoms)) -# nmol=int(n_atoms/3) -# for i in range(nmol): -# a = i*3 -# b = i*3+1 -# c = i*3+2 -# c_list[0][a]=37.19677405 -# c_list[0][b]=7.6111103 -# c_list[0][c]=7.6111103 -# c_list[1][a]=85.26810658 -# c_list[1][b]=11.90220148 -# c_list[1][c]=11.90220148 -# c_list[2][a]=134.44874488 -# c_list[2][b]=15.05074749 -# c_list[2][c]=15.05074749 -# energy_force_d6_recip = value_and_grad(generate_pme_recip(Ck_6, kappa, True, pme_order, K1, K2, K3, 0)) -# energy_force_d8_recip = value_and_grad(generate_pme_recip(Ck_8, kappa, True, pme_order, K1, K2, K3, 0)) -# energy_force_d10_recip = value_and_grad(generate_pme_recip(Ck_10, kappa, True, pme_order, K1, K2, K3, 0)) -# E6, F6 = energy_force_d6_recip(positions, box, c_list[0, :, jnp.newaxis]) -# E8, F6 = energy_force_d8_recip(positions, box, c_list[1, :, jnp.newaxis]) -# E10, F10 = energy_force_d10_recip(positions, box, c_list[2, :, jnp.newaxis]) -# print('ok') -# E6, F6 = energy_force_d6_recip(positions, box, c_list[0, :, jnp.newaxis]) -# E8, F6 = energy_force_d8_recip(positions, box, c_list[1, :, jnp.newaxis]) -# E10, F10 = energy_force_d10_recip(positions, box, c_list[2, :, jnp.newaxis]) -# print(E6, E8, E10) -# print(E6 + E8 + E10) -# return - - -# # validation code -# if __name__ == '__main__': -# validation(sys.argv[1]) From 38ff0e56ca4da9adb4f6ce0b22e93e77e4df1f68 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Sun, 5 Jun 2022 21:53:41 +0800 Subject: [PATCH 31/68] chore: clean up classical and api.py --- dmff/admp/disp_pme.py | 15 +- dmff/admp/mbpol_intra.py | 24 +- dmff/admp/multipole.py | 5 +- dmff/admp/pairwise.py | 8 +- dmff/admp/pme.py | 28 +- dmff/admp/recip.py | 14 +- dmff/api.py | 548 ++++++++++++++++++++------------------- dmff/classical/inter.py | 11 +- dmff/classical/intra.py | 6 +- dmff/common/nblist.py | 6 +- 10 files changed, 334 insertions(+), 331 deletions(-) diff --git a/dmff/admp/disp_pme.py b/dmff/admp/disp_pme.py index 11c30eab0..722bf22fb 100755 --- a/dmff/admp/disp_pme.py +++ b/dmff/admp/disp_pme.py @@ -1,11 +1,14 @@ +from functools import partial + import jax.numpy as jnp -from jax import vmap, value_and_grad -from dmff.utils import jit_condition, regularize_pairs, pair_buffer_scales -from dmff.admp.spatial import pbc_shift +from dmff.admp.pairwise import (distribute_dispcoeff, distribute_scalar, + distribute_v3) from dmff.admp.pme import setup_ewald_parameters -from dmff.admp.recip import generate_pme_recip, Ck_6, Ck_8, Ck_10 -from dmff.admp.pairwise import distribute_scalar, distribute_v3, distribute_dispcoeff -from functools import partial +from dmff.admp.recip import Ck_6, Ck_8, Ck_10, generate_pme_recip +from dmff.admp.spatial import pbc_shift +from dmff.utils import jit_condition, pair_buffer_scales, regularize_pairs +from jax import value_and_grad, vmap + class ADMPDispPmeForce: ''' diff --git a/dmff/admp/mbpol_intra.py b/dmff/admp/mbpol_intra.py index dc69f32e3..5fa70e83e 100755 --- a/dmff/admp/mbpol_intra.py +++ b/dmff/admp/mbpol_intra.py @@ -1,11 +1,7 @@ - -import sys -import numpy as np import jax.numpy as jnp -from jax import grad, value_and_grad -from dmff.settings import DO_JIT -from dmff.utils import jit_condition +import numpy as np from dmff.admp.spatial import v_pbc_shift +from dmff.utils import jit_condition from jax import vmap #const @@ -13,14 +9,14 @@ fbasis = 0.15860145369897 fcore = -1.6351695982132 frest = 1.0 -reoh = 0.958649; -thetae = 104.3475; -b1 = 2.0; -roh = 0.9519607159623009; -alphaoh = 2.587949757553683; -deohA = 42290.92019288289; -phh1A = 16.94879431193463; -phh2 = 12.66426998162947; +reoh = 0.958649 +thetae = 104.3475 +b1 = 2.0 +roh = 0.9519607159623009 +alphaoh = 2.587949757553683 +deohA = 42290.92019288289 +phh1A = 16.94879431193463 +phh2 = 12.66426998162947 c5zA = jnp.array([4.2278462684916e+04, 4.5859382909906e-02, 9.4804986183058e+03, 7.5485566680955e+02, 1.9865052511496e+03, 4.3768071560862e+02, diff --git a/dmff/admp/multipole.py b/dmff/admp/multipole.py index 64085e83d..e863f9e72 100644 --- a/dmff/admp/multipole.py +++ b/dmff/admp/multipole.py @@ -1,7 +1,8 @@ +from functools import partial + import jax.numpy as jnp -from jax import vmap from dmff.utils import jit_condition -from functools import partial +from jax import vmap # This module deals with the transformations and rotations of multipoles diff --git a/dmff/admp/pairwise.py b/dmff/admp/pairwise.py index 8a3431a6f..4fd31fe10 100755 --- a/dmff/admp/pairwise.py +++ b/dmff/admp/pairwise.py @@ -1,9 +1,9 @@ -import sys -from jax import vmap +from functools import partial + import jax.numpy as jnp -from dmff.utils import jit_condition, regularize_pairs, pair_buffer_scales from dmff.admp.spatial import v_pbc_shift -from functools import partial +from dmff.utils import jit_condition, pair_buffer_scales, regularize_pairs +from jax import vmap DIELECTRIC = 1389.35455846 diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 23b3a7d6c..e60e6702b 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -1,22 +1,22 @@ -import sys -import numpy as np -import jax +from functools import partial + import jax.numpy as jnp -from jax import grad, value_and_grad, vmap, jit -from jax.scipy.special import erf +import numpy as np +from dmff.admp.multipole import (C1_c2h, convert_cart2harm, rot_global2local, + rot_ind_global2local, rot_local2global) +from dmff.admp.pairwise import (distribute_multipoles, distribute_scalar, + distribute_v3) +from dmff.admp.settings import MAX_N_POL, POL_CONV +from dmff.admp.spatial import (build_quasi_internal, + generate_construct_local_frames, v_pbc_shift) from dmff.settings import DO_JIT -from dmff.admp.settings import POL_CONV, MAX_N_POL -from dmff.utils import jit_condition, regularize_pairs, pair_buffer_scales -from dmff.admp.multipole import C1_c2h, convert_cart2harm -from dmff.admp.multipole import rot_ind_global2local, rot_global2local, rot_local2global -from dmff.admp.spatial import v_pbc_shift, generate_construct_local_frames, build_quasi_internal -from dmff.admp.pairwise import distribute_scalar, distribute_v3, distribute_multipoles -from functools import partial +from dmff.utils import jit_condition, pair_buffer_scales, regularize_pairs +from jax import grad, jit, value_and_grad, vmap DIELECTRIC = 1389.35455846 DEFAULT_THOLE_WIDTH = 5.0 - -from dmff.admp.recip import generate_pme_recip, Ck_1 +import jax +from dmff.admp.recip import Ck_1, generate_pme_recip # Functions that are related to electrostatic pme diff --git a/dmff/admp/recip.py b/dmff/admp/recip.py index ed18eff0e..3adb4e700 100755 --- a/dmff/admp/recip.py +++ b/dmff/admp/recip.py @@ -1,18 +1,10 @@ -import numpy as np import jax.numpy as jnp import jax.scipy as jsp -from jax import jit -from dmff.settings import DO_JIT +import numpy as np from dmff.admp.pme import DIELECTRIC - -# for debug -# from admp.parser import * -# from admp.multipole import * -# from admp.spatial import * -# from admp.pme import * -# from jax.config import config -# config.update("jax_enable_x64", True) +from dmff.settings import DO_JIT +from jax import jit sqrt_pi = 1.7724538509055159 diff --git a/dmff/api.py b/dmff/api.py index 3431843a1..ea3d2dd06 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1,44 +1,48 @@ -#!/usr/bin/env python +import itertools +import linecache +import sys +import xml.etree.ElementTree as ET +from collections import defaultdict +from copy import deepcopy + +import jax.numpy as jnp +import numpy as np import openmm as mm import openmm.app as app -import openmm.unit as unit import openmm.app.element as elem -import numpy as np -import jax.numpy as jnp -from collections import defaultdict -import xml.etree.ElementTree as ET +import openmm.unit as unit +from jax import grad +from jax_md import partition, space from dmff.utils import isinstance_jnp + from .admp.disp_pme import ADMPDispPmeForce from .admp.multipole import convert_cart2harm, convert_harm2cart -from .admp.pairwise import TT_damping_qq_c6_kernel, generate_pairwise_interaction -from .admp.pairwise import slater_disp_damping_kernel, slater_sr_kernel, TT_damping_qq_kernel -from .admp.pme import ADMPPmeForce -from .classical.intra import ( - HarmonicBondJaxForce, - HarmonicAngleJaxForce, - PeriodicTorsionJaxForce, +from .admp.pairwise import ( + TT_damping_qq_c6_kernel, + TT_damping_qq_kernel, + generate_pairwise_interaction, + slater_disp_damping_kernel, + slater_sr_kernel, ) -from jax_md import space, partition -from jax import grad -import linecache -import itertools +from .admp.pme import ADMPPmeForce from .classical.inter import ( - CoulombPMEForce, - LennardJonesForce, CoulNoCutoffForce, + CoulombPMEForce, CoulReactionFieldForce, + LennardJonesForce, +) +from .classical.intra import ( + HarmonicAngleJaxForce, + HarmonicBondJaxForce, + PeriodicTorsionJaxForce, ) -import sys -from copy import deepcopy class XMLNodeInfo: - @staticmethod - def to_str(value)->str: - """ convert value to string if it can - """ + def to_str(value) -> str: + """convert value to string if it can""" if isinstance(value, str): return value elif isinstance(value, (jnp.ndarray, np.ndarray)): @@ -52,54 +56,48 @@ def to_str(value)->str: return str(value) class XMLElementInfo: - def __init__(self, name): self.name = name self.attributes = {} - + def addAttribute(self, key, value): self.attributes[key] = XMLNodeInfo.to_str(value) - + def __repr__(self): return f'<{self.name} {" ".join([f"{k}={v}" for k, v in self.attributes.items()])}>' - + def __getitem__(self, name): return self.attributes[name] - def __init__(self, name): self.name = name self.attributes = {} self.elements = [] - + def __getitem__(self, name): if isinstance(name, str): return self.attributes[name] elif isinstance(name, int): return self.elements[name] - def addAttribute(self, key, value): self.attributes[key] = XMLNodeInfo.to_str(value) - def addElement(self, name, info): element = self.XMLElementInfo(name) for k, v in info.items(): element.addAttribute(k, v) self.elements.append(element) - def modResidue(self, residue, atom, key, value): pass def __repr__(self): # tricy string formatting left = f'<{self.name} {" ".join([f"{k}={v}" for k, v in self.attributes.items()])}> \n\t' - right = f'<\\{self.name}>' - content = '\n\t'.join([repr(e) for e in self.elements]) - return left + content + '\n' + right - + right = f"<\\{self.name}>" + content = "\n\t".join([repr(e) for e in self.elements]) + return left + content + "\n" + right def get_line_context(file_path, line_number): @@ -129,13 +127,14 @@ def build_covalent_map(data, max_neighbor): def findAtomTypeTexts(attribs, num): typetxt = [] - for n in range(1, num+1): - for key in ["type%i"%n, "class%i"%n]: + for n in range(1, num + 1): + for key in ["type%i" % n, "class%i" % n]: if key in attribs: typetxt.append((key, attribs[key])) break return typetxt + class ADMPDispGenerator: def __init__(self, hamiltonian): self.ff = hamiltonian @@ -205,8 +204,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): if "ethresh" in args: self.ethresh = args["ethresh"] - Force_DispPME = ADMPDispPmeForce(box, covalent_map, rc, self.ethresh, - self.pmax, lpme=self.lpme) + Force_DispPME = ADMPDispPmeForce( + box, covalent_map, rc, self.ethresh, self.pmax, lpme=self.lpme + ) self.disp_pme_force = Force_DispPME pot_fn_lr = Force_DispPME.get_energy pot_fn_sr = generate_pairwise_interaction( @@ -239,36 +239,41 @@ def getJaxPotential(self): def renderXML(self): # generate xml force field file - finfo = XMLNodeInfo('ADMPDispForce') - finfo.addAttribute('mScale12', self.params["mScales"][0]) - finfo.addAttribute('mScale13', self.params["mScales"][1]) - finfo.addAttribute('mScale14', self.params["mScales"][2]) - finfo.addAttribute('mScale15', self.params["mScales"][3]) - finfo.addAttribute('mScale16', self.params["mScales"][4]) - + finfo = XMLNodeInfo("ADMPDispForce") + finfo.addAttribute("mScale12", self.params["mScales"][0]) + finfo.addAttribute("mScale13", self.params["mScales"][1]) + finfo.addAttribute("mScale14", self.params["mScales"][2]) + finfo.addAttribute("mScale15", self.params["mScales"][3]) + finfo.addAttribute("mScale16", self.params["mScales"][4]) + for i in range(len(self.types)): - ainfo = {'type': self.types[i], 'A': self.params["A"][i], 'B': self.params["B"][i], 'Q': self.params["Q"][i], 'C6': self.params["C6"][i], 'C8': self.params["C8"][i], 'C10': self.params["C10"][i]} - finfo.addElement('Atom', ainfo) - + ainfo = { + "type": self.types[i], + "A": self.params["A"][i], + "B": self.params["B"][i], + "Q": self.params["Q"][i], + "C6": self.params["C6"][i], + "C8": self.params["C8"][i], + "C10": self.params["C10"][i], + } + finfo.addElement("Atom", ainfo) + return finfo + # register all parsers app.forcefield.parsers["ADMPDispForce"] = ADMPDispGenerator.parseElement class ADMPDispPmeGenerator: - r''' + r""" This one computes the undamped C6/C8/C10 interactions u = \sum_{ij} c6/r^6 + c8/r^8 + c10/r^10 - ''' + """ def __init__(self, hamiltonian): self.ff = hamiltonian - self.params = { - "C6": [], - "C8": [], - "C10": [] - } + self.params = {"C6": [], "C8": [], "C10": []} self._jaxPotential = None self.types = [] self.ethresh = 5e-4 @@ -297,8 +302,7 @@ def parseElement(element, hamiltonian): generator.params[k] = jnp.array(generator.params[k]) generator.types = np.array(generator.types) - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): methodMap = { app.CutoffPeriodic: "CutoffPeriodic", app.NoCutoff: "NoCutoff", @@ -328,17 +332,18 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, rc = nonbondedCutoff.value_in_unit(unit.angstrom) # get calculator - if 'ethresh' in args: - self.ethresh = args['ethresh'] + if "ethresh" in args: + self.ethresh = args["ethresh"] - disp_force = ADMPDispPmeForce(box, covalent_map, rc, self.ethresh, - self.pmax, self.lpme) + disp_force = ADMPDispPmeForce( + box, covalent_map, rc, self.ethresh, self.pmax, self.lpme + ) self.disp_force = disp_force pot_fn_lr = disp_force.get_energy def potential_fn(positions, box, pairs, params): mScales = params["mScales"] - C6_list = params["C6"][map_atomtype] * 1e6 # to kj/mol * A**6 + C6_list = params["C6"][map_atomtype] * 1e6 # to kj/mol * A**6 C8_list = params["C8"][map_atomtype] * 1e8 C10_list = params["C10"][map_atomtype] * 1e10 c6_list = jnp.sqrt(C6_list) @@ -346,7 +351,7 @@ def potential_fn(positions, box, pairs, params): c10_list = jnp.sqrt(C10_list) c_list = jnp.vstack((c6_list, c8_list, c10_list)) E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) - return - E_lr + return -E_lr self._jaxPotential = potential_fn # self._top_data = data @@ -358,14 +363,17 @@ def renderXML(self): # generate xml force field file pass + # register all parsers app.forcefield.parsers["ADMPDispPmeForce"] = ADMPDispPmeGenerator.parseElement + class QqTtDampingGenerator: - r''' + r""" This one calculates the tang-tonnies damping of charge-charge interaction E = \sum_ij exp(-B*r)*(1+B*r)*q_i*q_j/r - ''' + """ + def __init__(self, hamiltonian): self.ff = hamiltonian self.params = { @@ -398,8 +406,7 @@ def parseElement(element, hamiltonian): generator.types = np.array(generator.types) # on working - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): n_atoms = len(data.atoms) # build index map @@ -411,13 +418,13 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, # build covalent map covalent_map = build_covalent_map(data, 6) - pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_kernel, - covalent_map, - static_args={}) + pot_fn_sr = generate_pairwise_interaction( + TT_damping_qq_kernel, covalent_map, static_args={} + ) def potential_fn(positions, box, pairs, params): mScales = params["mScales"] - b_list = params["B"][map_atomtype] / 10 # convert to A^-1 + b_list = params["B"][map_atomtype] / 10 # convert to A^-1 q_list = params["Q"][map_atomtype] E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, q_list) @@ -433,17 +440,19 @@ def renderXML(self): # generate xml force field file pass + # register all parsers app.forcefield.parsers["QqTtDampingForce"] = QqTtDampingGenerator.parseElement class SlaterDampingGenerator: - r''' + r""" This one computes the slater-type damping function for c6/c8/c10 dispersion E = \sum_ij (f6-1)*c6/r6 + (f8-1)*c8/r8 + (f10-1)*c10/r10 fn = f_tt(x, n) x = br - (2*br2 + 3*br) / (br2 + 3*br + 3) - ''' + """ + def __init__(self, hamiltonian): self.ff = hamiltonian self.params = { @@ -479,8 +488,7 @@ def parseElement(element, hamiltonian): generator.params[k] = jnp.array(generator.params[k]) generator.types = np.array(generator.types) - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): n_atoms = len(data.atoms) # build index map @@ -493,22 +501,24 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, covalent_map = build_covalent_map(data, 6) # WORKING - pot_fn_sr = generate_pairwise_interaction(slater_disp_damping_kernel, - covalent_map, - static_args={}) + pot_fn_sr = generate_pairwise_interaction( + slater_disp_damping_kernel, covalent_map, static_args={} + ) def potential_fn(positions, box, pairs, params): mScales = params["mScales"] - b_list = params["B"][map_atomtype] / 10 # convert to A^-1 - c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) # to kj/mol * A**6 + b_list = params["B"][map_atomtype] / 10 # convert to A^-1 + c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) # to kj/mol * A**6 c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) - E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, c6_list, c8_list, c10_list) + E_sr = pot_fn_sr( + positions, box, pairs, mScales, b_list, c6_list, c8_list, c10_list + ) return E_sr self._jaxPotential = potential_fn # self._top_data = data - + def getJaxPotential(self): return self._jaxPotential @@ -516,21 +526,22 @@ def renderXML(self): # generate xml force field file pass + app.forcefield.parsers["SlaterDampingForce"] = SlaterDampingGenerator.parseElement class SlaterExGenerator: - r''' + r""" This one computes the Slater-ISA type exchange interaction u = \sum_ij A * (1/3*(Br)^2 + Br + 1) - ''' + """ def __init__(self, hamiltonian): self.ff = hamiltonian self.params = { - "A": [], - "B": [], - } + "A": [], + "B": [], + } self._jaxPotential = None self.types = [] @@ -556,8 +567,7 @@ def parseElement(element, hamiltonian): generator.params[k] = jnp.array(generator.params[k]) generator.types = np.array(generator.types) - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): n_atoms = len(data.atoms) # build index map @@ -569,14 +579,14 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, # build covalent map covalent_map = build_covalent_map(data, 6) - pot_fn_sr = generate_pairwise_interaction(slater_sr_kernel, - covalent_map, - static_args={}) + pot_fn_sr = generate_pairwise_interaction( + slater_sr_kernel, covalent_map, static_args={} + ) def potential_fn(positions, box, pairs, params): mScales = params["mScales"] a_list = params["A"][map_atomtype] - b_list = params["B"][map_atomtype] / 10 # nm^-1 to A^-1 + b_list = params["B"][map_atomtype] / 10 # nm^-1 to A^-1 return pot_fn_sr(positions, box, pairs, mScales, a_list, b_list) @@ -590,6 +600,7 @@ def renderXML(self): # generate xml force field file pass + app.forcefield.parsers["SlaterExForce"] = SlaterExGenerator.parseElement @@ -598,16 +609,23 @@ def renderXML(self): class SlaterSrEsGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) + + class SlaterSrPolGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) + + class SlaterSrDispGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) + + class SlaterDhfGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) + # register all parsers app.forcefield.parsers["SlaterSrEsForce"] = SlaterSrEsGenerator.parseElement app.forcefield.parsers["SlaterSrPolForce"] = SlaterSrPolGenerator.parseElement @@ -679,33 +697,33 @@ def registerAtomType(self, atom: dict): @staticmethod def parseElement(element, hamiltonian): - r""" parse admp related parameters in XML file - - example: - - - - - - - - - - - - - - + r"""parse admp related parameters in XML file + + example: + + + + + + + + + + + + + + """ generator = ADMPPmeGenerator(hamiltonian) @@ -1055,7 +1073,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): self.ethresh, self.lmax, self.lpol, - lpme=self.lpme + lpme=self.lpme, ) self.pme_force = pme_force @@ -1091,39 +1109,50 @@ def getJaxPotential(self): def renderXML(self): # - - finfo = XMLNodeInfo('ADMPPmeForce') - finfo.addAttribute('lmax', str(self.lmax)) + + finfo = XMLNodeInfo("ADMPPmeForce") + finfo.addAttribute("lmax", str(self.lmax)) outputparams = deepcopy(self.params) - mScales = outputparams.pop('mScales') - pScales = outputparams.pop('pScales') - dScales = outputparams.pop('dScales') + mScales = outputparams.pop("mScales") + pScales = outputparams.pop("pScales") + dScales = outputparams.pop("dScales") for i in range(len(mScales)): - finfo.addAttribute(f'mScale1{i+2}', str(mScales[i])) + finfo.addAttribute(f"mScale1{i+2}", str(mScales[i])) for i in range(len(pScales)): - finfo.addAttribute(f'pScale{i+1}', str(pScales[i])) + finfo.addAttribute(f"pScale{i+1}", str(pScales[i])) for i in range(len(dScales)): - finfo.addAttribute(f'dScale{i+1}', str(dScales[i])) - - Q = outputparams['Q_local'] + finfo.addAttribute(f"dScale{i+1}", str(dScales[i])) + + Q = outputparams["Q_local"] Q_global = convert_harm2cart(Q, self.lmax) - + # for atom in range(self.n_atoms): - info = {'type': self.map_atomtype[atom]} - info.update({ktype:self.kStrings[ktype][atom] for ktype in ['kz', 'kx', 'ky']}) - for i, key in enumerate(['c0', 'dX', 'dY', 'dZ', 'qXX', 'qXY', 'qXZ', 'qYY', 'qYZ', 'qZZ']): + info = {"type": self.map_atomtype[atom]} + info.update( + {ktype: self.kStrings[ktype][atom] for ktype in ["kz", "kx", "ky"]} + ) + for i, key in enumerate( + ["c0", "dX", "dY", "dZ", "qXX", "qXY", "qXZ", "qYY", "qYZ", "qZZ"] + ): info[key] = "%.8f" % Q_global[atom][i] - finfo.addElement('Atom', info) - + finfo.addElement("Atom", info) + # for t in range(len(self.types)): - info = { - 'type': self.types[t] - } - info.update({p: "%.8f" % self.params['pol'][t] for p in ['polarizabilityXX', 'polarizabilityYY', 'polarizabilityZZ']}) - finfo.addElement('Polarize', info) - + info = {"type": self.types[t]} + info.update( + { + p: "%.8f" % self.params["pol"][t] + for p in [ + "polarizabilityXX", + "polarizabilityYY", + "polarizabilityZZ", + ] + } + ) + finfo.addElement("Polarize", info) + return finfo @@ -1150,14 +1179,14 @@ def registerBondType(self, bond): def parseElement(element, hamiltonian): r"""parse section in XML file - - example: - - - - - <\HarmonicBondForce> - + + example: + + + + + <\HarmonicBondForce> + """ generator = HarmonicBondJaxGenerator(hamiltonian) hamiltonian.registerGenerator(generator) @@ -1216,12 +1245,11 @@ def renderXML(self): binfo[k1] = v1 binfo[k2] = v2 for key in self.params.keys(): - binfo[key] = "%.8f"%self.params[key][ntype] + binfo[key] = "%.8f" % self.params[key][ntype] finfo.addElement("Bond", binfo) return finfo - # register all parsers app.forcefield.parsers["HarmonicBondForce"] = HarmonicBondJaxGenerator.parseElement @@ -1241,13 +1269,13 @@ def registerAngleType(self, angle): @staticmethod def parseElement(element, hamiltonian): - r""" parse section in XML file + r"""parse section in XML file - example: - - - - <\HarmonicAngleForce> + example: + + + + <\HarmonicAngleForce> """ generator = HarmonicAngleJaxGenerator(hamiltonian) @@ -1310,9 +1338,15 @@ def renderXML(self): finfo = XMLNodeInfo("HarmonicAngleForce") for i, type in enumerate(self.types): t1, t2, t3 = type - ainfo = {'type1': t1, 'type2': t2, 'type3': t3, 'k': self.params['k'][i], 'angle': self.params['angle'][i]} - finfo.addElement('Angle', ainfo) - + ainfo = { + "type1": t1, + "type2": t2, + "type3": t3, + "k": self.params["k"][i], + "angle": self.params["angle"][i], + } + finfo.addElement("Angle", ainfo) + return finfo @@ -1320,7 +1354,6 @@ def renderXML(self): app.forcefield.parsers["HarmonicAngleForce"] = HarmonicAngleJaxGenerator.parseElement - def _matchImproper(data, torsion, generator): type1 = data.atomType[data.atoms[torsion[0]]] type2 = data.atomType[data.atoms[torsion[1]]] @@ -1523,14 +1556,14 @@ def registerImproperTorsion(self, parameters, ordering="default"): @staticmethod def parseElement(element, ff): - """ parse section in XML file - - example: - - - - - + """parse section in XML file + + example: + + + + + """ existing = [f for f in ff._forces if isinstance(f, PeriodicTorsionJaxGenerator)] @@ -1867,50 +1900,58 @@ def getJaxPotential(self): def renderXML(self): params = self.params # generate xml force field file - finfo = XMLNodeInfo('PeriodicTorsionForce') + finfo = XMLNodeInfo("PeriodicTorsionForce") for i in range(len(self.proper)): proper = self.proper[i] - - finfo.addElement('Proper', - {'type1': proper.types1, 'type2': proper.types2, - 'type3': proper.types3, 'type4': proper.types4, - 'periodicity1': proper.periodicity[0], - 'phase1': params['psi1_p'][i], - 'k1': params['k1_p'][i], - 'periodicity2': proper.periodicity[1], - 'phase2': params['psi2_p'][i], - 'k2': params['k2_p'][i], - 'periodicity3': proper.periodicity[2], - 'phase3': params['psi3_p'][i], - 'k3': params['k3_p'][i], - 'periodicity4': proper.periodicity[3], - 'phase4': params['psi4_p'][i], - 'k4': params['k4_p'][i], - } + + finfo.addElement( + "Proper", + { + "type1": proper.types1, + "type2": proper.types2, + "type3": proper.types3, + "type4": proper.types4, + "periodicity1": proper.periodicity[0], + "phase1": params["psi1_p"][i], + "k1": params["k1_p"][i], + "periodicity2": proper.periodicity[1], + "phase2": params["psi2_p"][i], + "k2": params["k2_p"][i], + "periodicity3": proper.periodicity[2], + "phase3": params["psi3_p"][i], + "k3": params["k3_p"][i], + "periodicity4": proper.periodicity[3], + "phase4": params["psi4_p"][i], + "k4": params["k4_p"][i], + }, ) - + for i in range(len(self.improper)): - + improper = self.improper[i] - - finfo.addElement('Improper', - {'type1': improper.types1, 'type2': improper.types2, - 'type3': improper.types3, 'type4': improper.types4, - 'periodicity1': improper.periodicity[0], - 'phase1': params['psi1_i'][i], - 'k1': params['k1_i'][i], - 'periodicity2': proper.periodicity[1], - 'phase2': params['psi2_i'][i], - 'k2': params['k2_i'][i], - 'periodicity3': proper.periodicity[2], - 'phase3': params['psi3_i'][i], - 'k3': params['k3_i'][i], - 'periodicity4': proper.periodicity[3], - 'phase4': params['psi4_i'][i], - 'k4': params['k4_i'][i], - } + + finfo.addElement( + "Improper", + { + "type1": improper.types1, + "type2": improper.types2, + "type3": improper.types3, + "type4": improper.types4, + "periodicity1": improper.periodicity[0], + "phase1": params["psi1_i"][i], + "k1": params["k1_i"][i], + "periodicity2": proper.periodicity[1], + "phase2": params["psi2_i"][i], + "k2": params["k2_i"][i], + "periodicity3": proper.periodicity[2], + "phase3": params["psi3_i"][i], + "k3": params["k3_i"][i], + "periodicity4": proper.periodicity[3], + "phase4": params["psi4_i"][i], + "k4": params["k4_i"][i], + }, ) - + return finfo @@ -1957,9 +1998,9 @@ def registerAtom(self, atom): @staticmethod def parseElement(element, ff): """parse section in XML file - + example: - + @@ -1999,9 +2040,9 @@ def parseElement(element, ff): generator.useAttributeFromResidue.append(eprm) for atom in element.findall("Atom"): generator.registerAtom(atom.attrib) - + generator.n_atoms = len(element.findall("Atom")) - + # jax it! for k in generator.params.keys(): generator.params[k] = jnp.array(generator.params[k]) @@ -2034,7 +2075,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): mscales_lj = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) # mscale for LJ mscales_lj = mscales_lj.at[2].set(self.params["lj14scale"][0]) - # Coulomb: only support PME for now # set PBC if nonbondedMethod not in [app.NoCutoff, app.CutoffNonPeriodic]: @@ -2086,7 +2126,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): map_nbfix = [] # implement it later map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) - colv_map = build_covalent_map(data, 6) @@ -2105,11 +2144,11 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): else: r_switch = r_cut ifSwitch = False - + map_lj = jnp.array(map_lj) map_nbfix = jnp.array(map_nbfix) - map_charge = jnp.array(map_charge) - + map_charge = jnp.array(map_charge) + ljforce = LennardJonesForce( r_switch, r_cut, @@ -2126,7 +2165,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): # do not use PME if nonbondedMethod in [app.CutoffPeriodic, app.CutoffNonPeriodic]: # use Reaction Field - coulforce = CoulReactionFieldForce(r_cut, map_charge, colv_map, isPBC=ifPBC) + coulforce = CoulReactionFieldForce( + r_cut, map_charge, colv_map, isPBC=ifPBC + ) if nonbondedMethod is app.NoCutoff: # use NoCutoff coulforce = CoulNoCutoffForce(map_charge, colv_map) @@ -2136,12 +2177,12 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): coulenergy = coulforce.generate_get_energy() def potential_fn(positions, box, pairs, params): - + # check whether args passed into potential_fn are jnp.array and differentiable # note this check will be optimized away by jit # it is jit-compatiable isinstance_jnp(positions, box, params) - + ljE = ljenergy( positions, box, @@ -2150,7 +2191,7 @@ def potential_fn(positions, box, pairs, params): params["sigma"], params["epsfix"], params["sigfix"], - mscales_lj + mscales_lj, ) coulE = coulenergy(positions, box, pairs, params["charge"], mscales_coul) @@ -2162,23 +2203,27 @@ def getJaxPotential(self): return self._jaxPotential def renderXML(self): - + # - finfo = XMLNodeInfo('NonbondedForce') - finfo.addAttribute('coulomb14scale', str(self.coulomb14scale)) - finfo.addAttribute('lj14scale', str(self.lj14scale)) - + finfo = XMLNodeInfo("NonbondedForce") + finfo.addAttribute("coulomb14scale", str(self.coulomb14scale)) + finfo.addAttribute("lj14scale", str(self.lj14scale)) + for atom in range(self.n_atoms): - info = {'type': self.types[atom], 'charge': self.params['charge'][atom], 'sigma': self.params['sigma'][atom], 'epsilon': self.params['epsilon'][atom]} - finfo.addElement('Atom', info) - + info = { + "type": self.types[atom], + "charge": self.params["charge"][atom], + "sigma": self.params["sigma"][atom], + "epsilon": self.params["epsilon"][atom], + } + finfo.addElement("Atom", info) + return finfo app.forcefield.parsers["NonbondedForce"] = NonbondJaxGenerator.parseElement - class Hamiltonian(app.forcefield.ForceField): def __init__(self, *xmlnames): super().__init__(*xmlnames) @@ -2192,13 +2237,13 @@ def createPotential( topology, nonbondedMethod=app.NoCutoff, nonbondedCutoff=1.0 * unit.nanometer, - **args + **args, ): system = self.createSystem( topology, nonbondedMethod=nonbondedMethod, nonbondedCutoff=nonbondedCutoff, - **args + **args, ) # load_constraints_from_system_if_needed # create potentials @@ -2226,30 +2271,3 @@ def render(self, filename): tree = ET.ElementTree(root) tree.write(filename) - - -if __name__ == "__main__": - H = Hamiltonian("forcefield.xml") - generator = H.getGenerators()[0] - app.Topology.loadBondDefinitions("residues.xml") - pdb = app.PDBFile("../water1024.pdb") - rc = 4.0 - potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc * unit.angstrom) - pot_disp = potentials[0] - - positions = jnp.array(pdb.positions._value) * 10 - a, b, c = pdb.topology.getPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) * 10 - - # neighbor list - displacement_fn, shift_fn = space.periodic_general( - box, fractional_coordinates=False - ) - neighbor_list_fn = partition.neighbor_list( - displacement_fn, box, rc, 0, format=partition.OrderedSparse - ) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T - - param_grad = grad(pot_disp, argnums=3)(positions, box, pairs, generator.params) - print(param_grad) diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index 849b781df..847aee9b2 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -1,13 +1,10 @@ -from dmff.utils import pair_buffer_scales, regularize_pairs import jax.numpy as jnp -from dmff.admp.pme import energy_pme, setup_ewald_parameters -from dmff.admp.recip import generate_pme_recip -from dmff.admp.spatial import v_pbc_shift import numpy as np -import jax.numpy as jnp +from dmff.admp.pme import DIELECTRIC, energy_pme, setup_ewald_parameters +from dmff.admp.recip import Ck_1, generate_pme_recip +from dmff.admp.spatial import v_pbc_shift +from dmff.utils import pair_buffer_scales, regularize_pairs from jax import grad -from dmff.admp.recip import generate_pme_recip, Ck_1 -from dmff.admp.pme import DIELECTRIC ONE_4PI_EPS0 = DIELECTRIC * 0.1 diff --git a/dmff/classical/intra.py b/dmff/classical/intra.py index 48327d961..24a79562f 100644 --- a/dmff/classical/intra.py +++ b/dmff/classical/intra.py @@ -1,9 +1,5 @@ -import sys -import numpy as np -import jax import jax.numpy as jnp -from jax import grad, value_and_grad, vmap, jit -from jax.scipy.special import erf +from jax import value_and_grad, vmap def distance(p1v, p2v): diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index 74adcd967..631441f61 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -1,7 +1,7 @@ -from jax_md import space, partition import jax.numpy as jnp from dmff.utils import regularize_pairs -import jax.numpy as jnp +from jax_md import partition, space + class NeighborList: @@ -92,4 +92,4 @@ def distance(self): jnp.ndarray: (nPairs, ) """ - return jnp.linalg.norm(self.dr, axis=1) \ No newline at end of file + return jnp.linalg.norm(self.dr, axis=1) From 8a8694685cb9e707a2c26e8f830e7261cce85b92 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Sun, 5 Jun 2022 22:01:09 +0800 Subject: [PATCH 32/68] fix(ut): withdraw last commit about fix wrong number in test_nblist --- tests/test_common/test_nblist.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index a8a04724b..3da3eac86 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -33,18 +33,18 @@ def test_update(self, nblist): def test_pairs(self, nblist): pairs = nblist.pairs - assert pairs.shape == (15, 2) + assert pairs.shape == (18, 2) def test_pair_mask(self, nblist): pair, mask = nblist.pair_mask - assert mask.shape == (15, ) + assert mask.shape == (18, ) def test_dr(self, nblist): dr = nblist.dr - assert dr.shape == (15, 3) + assert dr.shape == (18, 3) def test_distance(self, nblist): - assert nblist.distance.shape == (15, ) + assert nblist.distance.shape == (18, ) From 354105a3f9531e0b84bc4cad9bab58b3883ee15b Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 6 Jun 2022 00:23:54 +0800 Subject: [PATCH 33/68] update(api): fix dispcorr countmat bugs --- dmff/api.py | 34 +++++++++++++++++++++++----------- 1 file changed, 23 insertions(+), 11 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 9fab915ef..f3a3863d6 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1939,7 +1939,6 @@ def __init__(self, hamiltionian, coulomb14scale, lj14scale): self.ff = hamiltionian self.coulomb14scale = coulomb14scale self.lj14scale = lj14scale - # self.useDispersionCorrection = useDispersionCorrection # self.params = app.ForceField._AtomTypeParameters(hamiltionian, 'NonbondedForce', 'Atom', ('charge', 'sigma', 'epsilon')) self.params = { "sigma": [], @@ -1953,8 +1952,6 @@ def __init__(self, hamiltionian, coulomb14scale, lj14scale): self.types = [] self.useAttributeFromResidue = [] - # pre-configure constants - self.ethresh = 5e-4 def registerAtom(self, atom): # use types in nb cards or resname+atomname in residue cards @@ -2011,7 +2008,6 @@ def parseElement(element, ff): generator.types = np.array(generator.types) def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): - methodMap = { app.NoCutoff: "NoCutoff", app.CutoffPeriodic: "CutoffPeriodic", @@ -2024,10 +2020,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): if nonbondedMethod is app.NoCutoff: isNoCut = True - # here box is only used to setup ewald parameters, no need to be differentiable - a, b, c = system.getDefaultPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) * 10 - # Jax prms! for k in self.params.keys(): self.params[k] = jnp.array(self.params[k]) @@ -2037,7 +2029,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): mscales_lj = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) # mscale for LJ mscales_lj = mscales_lj.at[2].set(self.params["lj14scale"][0]) - # Coulomb: only support PME for now # set PBC if nonbondedMethod not in [app.NoCutoff, app.CutoffNonPeriodic]: @@ -2108,6 +2099,21 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): r_switch = r_cut ifSwitch = False + # PME Settings + if nonbondedMethod is app.PME: + a, b, c = system.getDefaultPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) + self.ethresh = args.get("ethresh", 1e-6) + self.coeff_method = args.get("PmeCoeffMethod", "openmm") + self.fourier_spacing = args.get("PmeSpacing", 0.1) + kappa, K1, K2, K3 = setup_ewald_parameters( + r_cut, + self.ethresh, + box, + self.fourier_spacing, + self.coeff_method + ) + map_lj = jnp.array(map_lj) map_nbfix = jnp.array(map_nbfix) map_charge = jnp.array(map_charge) @@ -2184,6 +2190,13 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): countMat[i, i] = countVec[i] * (countVec[i] - 1) // 2 assert np.sum(countMat) == len(map_lj) * (len(map_lj) - 1) // 2 + colv_pairs = np.argwhere(np.logical_and(colv_map > 0, colv_map <= 3)) + for pair in colv_pairs: + if pair[0] <= pair[1]: + tmp = (map_lj[pair[0]], map_lj[pair[1]]) + t1, t2 = min(tmp), max(tmp) + countMat[t1, t2] -= 1 + if not isFreeEnergy: ljDispCorrForce = LennardJonesLongRangeForce( r_cut, @@ -2215,8 +2228,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): else: coulforce = CoulombPMEForce(r_cut, map_charge, colv_map, self.ethresh) else: - assert nonbondedMethod is app.PME, "Only PME is supported for free energy" - kappa, K1, K2, K3 = setup_ewald_parameters(r_cut, 5e-4, box / 10) + assert nonbondedMethod is app.PME, "Only PME is supported in free energy calculations" coulforce = CoulombPMEFreeEnergyForce( r_cut, map_charge, From a7ac5fb0f9bd98dc78eaec08b8c33f6e5977f873 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 6 Jun 2022 00:24:41 +0800 Subject: [PATCH 34/68] update(pme): code prettify & gmx ewald coeff determine --- dmff/admp/pme.py | 128 ++++++++++++++++++++++++++++++++--------------- 1 file changed, 88 insertions(+), 40 deletions(-) diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index b0b94e67b..88994be91 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -1,31 +1,38 @@ -import sys +from typing import Tuple, Optional +from functools import partial + import numpy as np import jax import jax.numpy as jnp from jax import grad, value_and_grad, vmap, jit -from jax.scipy.special import erf +from jax.scipy.special import erf, erfc + from dmff.settings import DO_JIT -from dmff.admp.settings import POL_CONV, MAX_N_POL +from dmff.common.constants import DIELECTRIC from dmff.utils import jit_condition, regularize_pairs, pair_buffer_scales -from dmff.admp.multipole import C1_c2h, convert_cart2harm -from dmff.admp.multipole import rot_ind_global2local, rot_global2local, rot_local2global -from dmff.admp.spatial import v_pbc_shift, generate_construct_local_frames, build_quasi_internal -from dmff.admp.pairwise import distribute_scalar, distribute_v3, distribute_multipoles -from functools import partial - -DIELECTRIC = 1389.35455846 -DEFAULT_THOLE_WIDTH = 5.0 - +from dmff.admp.settings import POL_CONV, MAX_N_POL from dmff.admp.recip import generate_pme_recip, Ck_1 +from dmff.admp.multipole import ( + C1_c2h, + convert_cart2harm, + rot_ind_global2local, + rot_global2local, + rot_local2global +) +from dmff.admp.spatial import ( + v_pbc_shift, + generate_construct_local_frames, + build_quasi_internal +) +from dmff.admp.pairwise import ( + distribute_scalar, + distribute_v3, + distribute_multipoles +) -# for debugging use only -# from jax_md import partition, space -# from admp.parser import * -# from jax.config import config -# config.update("jax_enable_x64", True) +DEFAULT_THOLE_WIDTH = 5.0 -# Functions that are related to electrostatic pme class ADMPPmeForce: ''' @@ -203,33 +210,74 @@ def update_U(i, U): return U, flag, steps_pol -def setup_ewald_parameters(rc, ethresh, box): +def setup_ewald_parameters( + rc: float, + ethresh: float, + box: Optional[jnp.ndarray], + spacing: Optional[float], + method='openmm' +) -> Tuple[float, int, int, int]: ''' Given the cutoff distance, and the required precision, determine the parameters used in Ewald sum, including: kappa, K1, K2, and K3. - The algorithm is exactly the same as OpenMM, see: - http://docs.openmm.org/latest/userguide/theory.html - - Input: - rc: - float, the cutoff distance - ethresh: - float, required energy precision - box: - 3*3 matrix, box size, a, b, c arranged in rows + - Output: - kappa: - float, the attenuation factor - K1, K2, K3: - integers, sizes of the k-points mesh + Parameters: + ---------- + rc: float + The cutoff distance, in nm + ethresh: float + Required energy precision, in kJ/mol + box: ndarray, optional + 3*3 matrix, box size, a, b, c arranged in rows, used in openmm method + spacing: float, optional + fourier spacing to determine K, used in gromacs method + method: str + Method to determine ewald parameters. Valid values: "openmm" or "gromacs". + If openmm, the algorithm can refer to http://docs.openmm.org/latest/userguide/theory.html + If gromacs, the algorithm is adapted from gromacs source code + + Returns + ------- + kappa, K1, K2, K3: (float, int, int, int) + float, the attenuation factor + K1, K2, K3: + integers, sizes of the k-points mesh ''' - kappa = jnp.sqrt(-jnp.log(2*ethresh))/rc - K1 = jnp.ceil(2 * kappa * box[0, 0] / 3 / ethresh**0.2) - K2 = jnp.ceil(2 * kappa * box[1, 1] / 3 / ethresh**0.2) - K3 = jnp.ceil(2 * kappa * box[2, 2] / 3 / ethresh**0.2) - - return kappa, int(K1), int(K2), int(K3) + if method == "openmm": + kappa = jnp.sqrt(-jnp.log(2 * ethresh)) / rc + K1 = jnp.ceil(2 * kappa * box[0, 0] / 3 / ethresh**0.2) + K2 = jnp.ceil(2 * kappa * box[1, 1] / 3 / ethresh**0.2) + K3 = jnp.ceil(2 * kappa * box[2, 2] / 3 / ethresh**0.2) + + return kappa, int(K1), int(K2), int(K3) + elif method == "gromacs": + # determine kappa + kappa = 5.0 + i = 0 + while erfc(kappa * rc) > ethresh: + i += 1 + kappa *= 2 + + n = i + 60 + low = 0.0 + high = kappa + for k in range(n): + kappa = (low + high) / 2 + if erfc(kappa * rc) > ethresh: + low = kappa + else: + high = kappa + # determine K + K1 = int(jnp.ceil(box[0, 0] / spacing)) + K2 = int(jnp.ceil(box[1, 1] / spacing)) + K3 = int(jnp.ceil(box[2, 2] / spacing)) + return kappa, K1, K2, K3 + else: + raise ValueError( + f"Invalid method: {method}." + "Valid methods: 'openmm', 'gromacs'" + ) # @jit_condition(static_argnums=()) From 72a191eeb3ef82ed58db95a86ae4d5427e61368a Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 6 Jun 2022 00:25:03 +0800 Subject: [PATCH 35/68] add(constants): module to control constants --- dmff/admp/recip.py | 5 +---- dmff/common/constants.py | 4 ++++ 2 files changed, 5 insertions(+), 4 deletions(-) create mode 100644 dmff/common/constants.py diff --git a/dmff/admp/recip.py b/dmff/admp/recip.py index 60b99e915..66ee5e7bc 100755 --- a/dmff/admp/recip.py +++ b/dmff/admp/recip.py @@ -4,10 +4,7 @@ import jax.scipy as jsp from jax import jit from dmff.settings import DO_JIT -from dmff.admp.pme import DIELECTRIC - - -sqrt_pi = np.sqrt(np.pi) +from dmff.common.constants import DIELECTRIC, SQRT_PI as sqrt_pi def generate_pme_recip(Ck_fn, kappa, gamma, pme_order, K1, K2, K3, lmax): diff --git a/dmff/common/constants.py b/dmff/common/constants.py new file mode 100644 index 000000000..91bdeb4a3 --- /dev/null +++ b/dmff/common/constants.py @@ -0,0 +1,4 @@ +import numpy as np + +DIELECTRIC = 1389.35455846 +SQRT_PI = np.sqrt(np.pi) \ No newline at end of file From c1891356f91876b546f08323b42c960dccddc02e Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 6 Jun 2022 00:25:51 +0800 Subject: [PATCH 36/68] add(unittest): fep ut --- tests/data/methane_water.pdb | 27 +++++++ tests/data/methane_water_coul.xml | 59 +++++++++++++++ tests/data/methane_water_vdw.xml | 59 +++++++++++++++ tests/test_classical/test_fep.py | 119 ++++++++++++++++++++++++++++++ 4 files changed, 264 insertions(+) create mode 100644 tests/data/methane_water.pdb create mode 100644 tests/data/methane_water_coul.xml create mode 100644 tests/data/methane_water_vdw.xml create mode 100644 tests/test_classical/test_fep.py diff --git a/tests/data/methane_water.pdb b/tests/data/methane_water.pdb new file mode 100644 index 000000000..fd111fd4a --- /dev/null +++ b/tests/data/methane_water.pdb @@ -0,0 +1,27 @@ +COMPND methane in water +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +CRYST1 12.000 12.000 12.000 90.00 90.00 90.00 P1 1 +ATOM 1 C1 MOL A 1 5.900 5.920 5.940 1.00 0.00 C +ATOM 2 H1 MOL A 1 5.250 6.810 5.820 1.00 0.00 H +ATOM 3 H2 MOL A 1 5.540 5.060 5.330 1.00 0.00 H +ATOM 4 H3 MOL A 1 6.020 5.600 6.980 1.00 0.00 H +ATOM 5 H4 MOL A 1 6.890 6.200 5.530 1.00 0.00 H +ATOM 6 OW SOL A 2 2.300 6.280 1.130 1.00 0.00 O +ATOM 7 HW1 SOL A 2 1.370 6.260 1.500 1.00 0.00 H +ATOM 8 HW2 SOL A 2 2.310 5.890 0.210 1.00 0.00 H +ATOM 9 OW SOL A 3 2.250 2.750 9.960 1.00 0.00 O +ATOM 10 HW1 SOL A 3 2.600 2.580 10.880 1.00 0.00 H +ATOM 11 HW2 SOL A 3 1.370 2.300 9.840 1.00 0.00 H +CONECT 1 3 5 2 4 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +CONECT 6 8 7 +CONECT 7 6 +CONECT 8 6 +CONECT 9 11 10 +CONECT 10 9 +CONECT 11 9 +MASTER 0 0 0 0 0 0 0 0 11 0 11 0 +END diff --git a/tests/data/methane_water_coul.xml b/tests/data/methane_water_coul.xml new file mode 100644 index 000000000..cf94e9d14 --- /dev/null +++ b/tests/data/methane_water_coul.xml @@ -0,0 +1,59 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/tests/data/methane_water_vdw.xml b/tests/data/methane_water_vdw.xml new file mode 100644 index 000000000..c9c6d9a37 --- /dev/null +++ b/tests/data/methane_water_vdw.xml @@ -0,0 +1,59 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/tests/test_classical/test_fep.py b/tests/test_classical/test_fep.py new file mode 100644 index 000000000..8b4baffcd --- /dev/null +++ b/tests/test_classical/test_fep.py @@ -0,0 +1,119 @@ +import pytest +import numpy as np +import jax +import jax.numpy as jnp +import openmm.app as app +import openmm.unit as unit +from dmff import Hamiltonian, NeighborList + + +class TestFreeEnergy: + + @pytest.mark.parametrize( + "pdb, prm, lambdas, energies, dvdls", + [ + ( + "tests/data/methane_water.pdb", + "tests/data/methane_water_coul.xml", + [0.0, 0.5, 1.0], + [-3.540451, -3.555031, -3.569612], + [-0.029161, -0.029161, -0.029161] + ) + ] + ) + def test_coul(self, pdb, prm, lambdas, energies, dvdls): + rcut = 0.5 # nanometers + pdb = app.PDBFile(pdb) + h = Hamiltonian(prm) + potentials = h.createPotential( + pdb.topology, + nonbondedMethod=app.PME, + constraints=app.HBonds, + removeCMMotion=False, + nonbondedCutoff=rcut * unit.nanometers, + useDispersionCorrection=True, + isFreeEnergy=True, + coupleIndex=[0, 1, 2, 3, 4], + coulSoftCore=False, + vdwSoftCore=False, + PmeCoeffMethod="gromacs", + PmeSpacing=0.10 + ) + positions = jnp.array( + pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + ) + box = jnp.array([ + [ 1.20, 0.00, 0.00], + [ 0.00, 1.20, 0.00], + [ 0.00, 0.00, 1.20] + ], dtype=jnp.float64) + nbList = NeighborList(box, rc=rcut) + nbList.allocate(positions) + pairs = nbList.pairs + func = jax.value_and_grad(potentials[-1], argnums=-1) + for i in range(len(lambdas)): + ene, dvdl = func( + positions, + box, + pairs, + h.getGenerators()[-1].params, + 0.0, + lambdas[i] + ) + assert np.allclose(ene, energies[i], atol=1e-2) + assert np.allclose(dvdl, dvdls[i], atol=1e-2) + + + @pytest.mark.parametrize( + "pdb, prm, lambdas, energies, dvdls", + [ + ( + "tests/data/methane_water.pdb", + "tests/data/methane_water_vdw.xml", + [0.0, 0.5, 1.0], + [-0.561297, -0.417853, -0.274409], + [0.286888, 0.286888, 0.286888] + ) + ] + ) + def test_vdw(self, pdb, prm, lambdas, energies, dvdls): + rcut = 0.5 # nanometers + pdb = app.PDBFile(pdb) + h = Hamiltonian(prm) + potentials = h.createPotential( + pdb.topology, + nonbondedMethod=app.PME, + constraints=app.HBonds, + removeCMMotion=False, + nonbondedCutoff=rcut * unit.nanometers, + useDispersionCorrection=True, + isFreeEnergy=True, + coupleIndex=[0, 1, 2, 3, 4], + coulSoftCore=False, + vdwSoftCore=False, + PmeCoeffMethod="gromacs", + PmeSpacing=0.10 + ) + positions = jnp.array( + pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + ) + box = jnp.array([ + [ 1.20, 0.00, 0.00], + [ 0.00, 1.20, 0.00], + [ 0.00, 0.00, 1.20] + ], dtype=jnp.float64) + nbList = NeighborList(box, rc=rcut) + nbList.allocate(positions) + pairs = nbList.pairs + func = jax.value_and_grad(potentials[-1], argnums=-2) + for i in range(len(lambdas)): + ene, dvdl = func( + positions, + box, + pairs, + h.getGenerators()[-1].params, + lambdas[i], + 0.0 + ) + assert np.allclose(ene, energies[i], atol=1e-3) + assert np.allclose(dvdl, dvdls[i], atol=1e-3) \ No newline at end of file From fd2ff8cf09bc64836995ef970c0f86d5077ea568 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 6 Jun 2022 00:26:23 +0800 Subject: [PATCH 37/68] update(test_nblist): unused imports --- tests/test_common/test_nblist.py | 1 - 1 file changed, 1 deletion(-) diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index 7d6dfde77..b2b66484e 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -2,7 +2,6 @@ import jax.numpy as jnp from dmff import NeighborList -from dmff.utils import regularize_pairs, pair_buffer_scales class TestNeighborList: From c362cab1c2881827e7041ba426f29b85f8107c96 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 6 Jun 2022 00:27:05 +0800 Subject: [PATCH 38/68] update(gitignore): acpype cache --- .gitignore | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 538ef973f..bd40dbd8a 100644 --- a/.gitignore +++ b/.gitignore @@ -775,4 +775,7 @@ FodyWeavers.xsd ### VisualStudio Patch ### # Additional files built by Visual Studio -.vscode/** \ No newline at end of file +.vscode/** + +# acpype cache +*.acpype/ \ No newline at end of file From 27d9576495fd6f662296b4c170ecc3923e178ea7 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 6 Jun 2022 00:47:19 +0800 Subject: [PATCH 39/68] refactor(test_classical): split to several files --- tests/test_classical/test_bonded.py | 65 +++++++++ tests/test_classical/test_classical.py | 189 +------------------------ tests/test_classical/test_coul.py | 80 +++++++++++ tests/test_classical/test_gaff2.py | 74 ++++++++++ 4 files changed, 225 insertions(+), 183 deletions(-) create mode 100644 tests/test_classical/test_bonded.py create mode 100644 tests/test_classical/test_coul.py create mode 100644 tests/test_classical/test_gaff2.py diff --git a/tests/test_classical/test_bonded.py b/tests/test_classical/test_bonded.py new file mode 100644 index 000000000..87e9a96f4 --- /dev/null +++ b/tests/test_classical/test_bonded.py @@ -0,0 +1,65 @@ +import pytest +import jax +import jax.numpy as jnp +import openmm.app as app +import openmm.unit as unit +import numpy as np +import numpy.testing as npt +from dmff.api import Hamiltonian + + +class TestBonded: + + @pytest.mark.parametrize( + "pdb, prm, value", + [ + ("tests/data/bond1.pdb", "tests/data/bond1.xml", 1389.162109375), + #("tests/data/bond2.pdb", "tests/data/bond2.xml", 100.00), + ]) + def test_harmonic_bond_force(self, pdb, prm, value): + pdb = app.PDBFile(pdb) + h = Hamiltonian(prm) + system = h.createPotential( + pdb.topology, + nonbondedMethod=app.NoCutoff, + constraints=None, + removeCMMotion=False + ) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) + box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) + pairs = np.array([[]], dtype=int) + bondE = h._potentials[0] + energy = bondE(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + + energy = jax.jit(bondE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + + @pytest.mark.parametrize( + "pdb, prm, value", + [ + ("tests/data/proper1.pdb", "tests/data/proper1.xml", 8.368000030517578), + ("tests/data/proper2.pdb", "tests/data/proper2.xml", 20.931230545), + ("tests/data/impr1.pdb", "tests/data/impr1.xml", 2.9460556507110596), + ("tests/data/proper1.pdb", "tests/data/wild1.xml", 8.368000030517578), + ("tests/data/impr1.pdb", "tests/data/wild2.xml", 2.9460556507110596), + #("tests/data/tor2.pdb", "tests/data/tor2.xml", 100.00) + ]) + def test_periodic_torsion_force(self, pdb, prm, value): + pdb = app.PDBFile(pdb) + h = Hamiltonian(prm) + system = h.createPotential( + pdb.topology, + nonbondedMethod=app.NoCutoff, + constraints=None, + removeCMMotion=False + ) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) + box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) + pairs = np.array([[]], dtype=int) + bondE = h._potentials[0] + energy = bondE(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + + energy = jax.jit(bondE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) \ No newline at end of file diff --git a/tests/test_classical/test_classical.py b/tests/test_classical/test_classical.py index 162900bef..b540ab248 100644 --- a/tests/test_classical/test_classical.py +++ b/tests/test_classical/test_classical.py @@ -1,16 +1,15 @@ +import jax import jax.numpy as jnp -import openmm as mm import openmm.app as app import openmm.unit as unit import numpy as np import numpy.testing as npt from dmff.api import Hamiltonian import pytest -from jax import jit, make_jaxpr, grad from dmff import NeighborList -class TestClassical: +class TestVdW: @pytest.mark.parametrize( "pdb, prm, value", @@ -31,58 +30,9 @@ def test_lj_force(self, pdb, prm, value): energy = ljE(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) - energy = jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) + energy = jax.jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) - @pytest.mark.parametrize( - "pdb, prm, value", - [ - ("tests/data/bond1.pdb", "tests/data/bond1.xml", 1389.162109375), - #("tests/data/bond2.pdb", "tests/data/bond2.xml", 100.00), - ]) - def test_harmonic_bond_force(self, pdb, prm, value): - pdb = app.PDBFile(pdb) - h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, - nonbondedMethod=app.NoCutoff, - constraints=None, - removeCMMotion=False) - pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) - box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = np.array([[]], dtype=int) - bondE = h._potentials[0] - energy = bondE(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) - - energy = jit(bondE)(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) - - @pytest.mark.parametrize( - "pdb, prm, value", - [ - ("tests/data/proper1.pdb", "tests/data/proper1.xml", 8.368000030517578), - ("tests/data/proper2.pdb", "tests/data/proper2.xml", 20.931230545), - ("tests/data/impr1.pdb", "tests/data/impr1.xml", 2.9460556507110596), - ("tests/data/proper1.pdb", "tests/data/wild1.xml", 8.368000030517578), - ("tests/data/impr1.pdb", "tests/data/wild2.xml", 2.9460556507110596), - #("tests/data/tor2.pdb", "tests/data/tor2.xml", 100.00) - ]) - def test_periodic_torsion_force(self, pdb, prm, value): - pdb = app.PDBFile(pdb) - h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, - nonbondedMethod=app.NoCutoff, - constraints=None, - removeCMMotion=False) - pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) - box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = np.array([[]], dtype=int) - bondE = h._potentials[0] - energy = bondE(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) - - energy = jit(bondE)(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( "pdb, prm, value", @@ -105,7 +55,7 @@ def test_lj_large_force(self, pdb, prm, value): energy = ljE(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) - energy = jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) + energy = jax.jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) npt.assert_almost_equal(energy, value, decimal=3) def test_lj_params_check(self): @@ -126,132 +76,5 @@ def test_lj_params_check(self): with pytest.raises(TypeError): energy = ljE(pos, box, pairs, h.getGenerators()[0].params) - energy = jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) # jit will optimized away type check - force = grad(jit(ljE))(pos, box, pairs, h.getGenerators()[0].params) - - - @pytest.mark.parametrize( - "pdb, prm, value", - [("tests/data/lj2.pdb", "tests/data/coul2.xml", 83.72177124023438)]) - def test_coul_force(self, pdb, prm, value): - pdb = app.PDBFile(pdb) - h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, - nonbondedMethod=app.NoCutoff, - constraints=None, - removeCMMotion=False) - pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) - box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = np.array([[0, 1], [0, 2], [0, 3], [1, 2], [1, 3], [2, 3]], - dtype=int) - coulE = h._potentials[0] - energy = coulE(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) - - energy = jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) - - @pytest.mark.parametrize( - "pdb, prm, value", - [("tests/data/lj3.pdb", "tests/data/coul3.xml", -446.82037353515625)]) - def test_coul_large_force(self, pdb, prm, value): - pdb = app.PDBFile(pdb) - h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, - nonbondedMethod=app.NoCutoff, - constraints=None, - removeCMMotion=False) - pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) - box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = [] - for ii in range(10): - for jj in range(ii + 1, 10): - pairs.append((ii, jj)) - pairs = np.array(pairs, dtype=int) - coulE = h._potentials[0] - energy = coulE(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) - - energy = jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) - - @pytest.mark.parametrize( - "pdb, prm, value", - [("tests/data/lj3.pdb", "tests/data/coul3-res.xml", -446.82037353515625)]) - def test_coul_res_large_force(self, pdb, prm, value): - pdb = app.PDBFile(pdb) - h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, - nonbondedMethod=app.NoCutoff, - constraints=None, - removeCMMotion=False) - pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) - box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = [] - for ii in range(10): - for jj in range(ii + 1, 10): - pairs.append((ii, jj)) - pairs = np.array(pairs, dtype=int) - coulE = h._potentials[0] - energy = coulE(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) - - energy = jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) - - @pytest.mark.parametrize( - "pdb, prm, value", - [("tests/data/lig.pdb", "tests/data/lig-prm-single-lj.xml", 22.77804946899414)]) - def test_gaff2_lj_force(self, pdb, prm, value): - app.Topology.loadBondDefinitions("tests/data/lig-top.xml") - pdb = app.PDBFile(pdb) - h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, - nonbondedMethod=app.NoCutoff, - constraints=None, - removeCMMotion=False) - pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) - box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = [] - for ii in range(pos.shape[0]): - for jj in range(ii + 1, pos.shape[0]): - pairs.append((ii, jj)) - pairs = jnp.array(pairs, dtype=int) - ljE = h._potentials[0] - energy = ljE(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) - - energy = jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) - - @pytest.mark.parametrize("pdb, prm, values", [ - ("tests/data/lig.pdb", ["tests/data/gaff-2.11.xml", "tests/data/lig-prm-lj.xml"], [ - 174.16702270507812, 99.81585693359375, 99.0631103515625, - 22.778038024902344 - ]), - #("tests/data/lig.pdb", ["tests/data/gaff-2.11.xml", "tests/data/lig-prm.xml"], []), - ]) - def test_gaff2_force(self, pdb, prm, values): - app.Topology.loadBondDefinitions("tests/data/lig-top.xml") - pdb = app.PDBFile(pdb) - h = Hamiltonian(*prm) - system = h.createPotential(pdb.topology, - nonbondedMethod=app.NoCutoff, - constraints=None, - removeCMMotion=False) - pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) - box = np.array([[20.0, 0.0, 0.0], [0.0, 20.0, 0.0], [0.0, 0.0, 20.0]]) - pairs = [] - for ii in range(pos.shape[0]): - for jj in range(ii + 1, pos.shape[0]): - pairs.append((ii, jj)) - pairs = np.array(pairs, dtype=int) - - generators = h.getGenerators() - be_ref, ae_ref, tore_ref, lj_ref = values - for ne, energy in enumerate(h._potentials): - E = energy(pos, box, pairs, h.getGenerators()[ne].params) - npt.assert_almost_equal(E, values[ne], decimal=3) - - E = jit(energy)(pos, box, pairs, h.getGenerators()[ne].params) - npt.assert_almost_equal(E, values[ne], decimal=3) + energy = jax.jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) # jit will optimized away type check + force = jax.grad(jax.jit(ljE))(pos, box, pairs, h.getGenerators()[0].params) \ No newline at end of file diff --git a/tests/test_classical/test_coul.py b/tests/test_classical/test_coul.py new file mode 100644 index 000000000..444509c44 --- /dev/null +++ b/tests/test_classical/test_coul.py @@ -0,0 +1,80 @@ +import pytest +import jax +import jax.numpy as jnp +import openmm.app as app +import openmm.unit as unit +import numpy as np +import numpy.testing as npt +from dmff.api import Hamiltonian + + +class TestCoulomb: + + @pytest.mark.parametrize( + "pdb, prm, value", + [("tests/data/lj2.pdb", "tests/data/coul2.xml", 83.72177124023438)]) + def test_coul_force(self, pdb, prm, value): + pdb = app.PDBFile(pdb) + h = Hamiltonian(prm) + system = h.createPotential(pdb.topology, + nonbondedMethod=app.NoCutoff, + constraints=None, + removeCMMotion=False) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) + box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) + pairs = np.array([[0, 1], [0, 2], [0, 3], [1, 2], [1, 3], [2, 3]], + dtype=int) + coulE = h._potentials[0] + energy = coulE(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + + energy = jax.jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + + @pytest.mark.parametrize( + "pdb, prm, value", + [("tests/data/lj3.pdb", "tests/data/coul3.xml", -446.82037353515625)]) + def test_coul_large_force(self, pdb, prm, value): + pdb = app.PDBFile(pdb) + h = Hamiltonian(prm) + system = h.createPotential(pdb.topology, + nonbondedMethod=app.NoCutoff, + constraints=None, + removeCMMotion=False) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) + box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) + pairs = [] + for ii in range(10): + for jj in range(ii + 1, 10): + pairs.append((ii, jj)) + pairs = np.array(pairs, dtype=int) + coulE = h._potentials[0] + energy = coulE(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + + energy = jax.jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + + @pytest.mark.parametrize( + "pdb, prm, value", + [("tests/data/lj3.pdb", "tests/data/coul3-res.xml", -446.82037353515625)]) + def test_coul_res_large_force(self, pdb, prm, value): + pdb = app.PDBFile(pdb) + h = Hamiltonian(prm) + system = h.createPotential(pdb.topology, + nonbondedMethod=app.NoCutoff, + constraints=None, + removeCMMotion=False) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) + box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) + pairs = [] + for ii in range(10): + for jj in range(ii + 1, 10): + pairs.append((ii, jj)) + pairs = np.array(pairs, dtype=int) + coulE = h._potentials[0] + energy = coulE(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + + energy = jax.jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) \ No newline at end of file diff --git a/tests/test_classical/test_gaff2.py b/tests/test_classical/test_gaff2.py new file mode 100644 index 000000000..4062eadd9 --- /dev/null +++ b/tests/test_classical/test_gaff2.py @@ -0,0 +1,74 @@ +import pytest +import jax +import jax.numpy as jnp +import openmm.app as app +import openmm.unit as unit +import numpy as np +import numpy.testing as npt +from dmff.api import Hamiltonian + + +class TestGaff2: + + @pytest.mark.parametrize( + "pdb, prm, value", + [("tests/data/lig.pdb", "tests/data/lig-prm-single-lj.xml", 22.77804946899414)]) + def test_gaff2_lj_force(self, pdb, prm, value): + app.Topology.loadBondDefinitions("tests/data/lig-top.xml") + pdb = app.PDBFile(pdb) + h = Hamiltonian(prm) + system = h.createPotential(pdb.topology, + nonbondedMethod=app.NoCutoff, + constraints=None, + removeCMMotion=False) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) + box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) + pairs = [] + for ii in range(pos.shape[0]): + for jj in range(ii + 1, pos.shape[0]): + pairs.append((ii, jj)) + pairs = jnp.array(pairs, dtype=int) + ljE = h._potentials[0] + energy = ljE(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + + energy = jax.jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) + npt.assert_almost_equal(energy, value, decimal=3) + + @pytest.mark.parametrize( + "pdb, prm, values", + [ + ( + "tests/data/lig.pdb", + ["tests/data/gaff-2.11.xml", "tests/data/lig-prm-lj.xml"], + [ + 174.16702270507812, 99.81585693359375, + 99.0631103515625, 22.778038024902344 + ] + ), + ] + ) + def test_gaff2_force(self, pdb, prm, values): + app.Topology.loadBondDefinitions("tests/data/lig-top.xml") + pdb = app.PDBFile(pdb) + h = Hamiltonian(*prm) + system = h.createPotential( + pdb.topology, + nonbondedMethod=app.NoCutoff, + constraints=None, + removeCMMotion=False + ) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) + box = np.array([[20.0, 0.0, 0.0], [0.0, 20.0, 0.0], [0.0, 0.0, 20.0]]) + pairs = [] + for ii in range(pos.shape[0]): + for jj in range(ii + 1, pos.shape[0]): + pairs.append((ii, jj)) + pairs = np.array(pairs, dtype=int) + + for ne, energy in enumerate(h._potentials): + E = energy(pos, box, pairs, h.getGenerators()[ne].params) + npt.assert_almost_equal(E, values[ne], decimal=3) + + E = jax.jit(energy)(pos, box, pairs, h.getGenerators()[ne].params) + npt.assert_almost_equal(E, values[ne], decimal=3) \ No newline at end of file From 2f94d8192e8882c0e920d08a583f931292b0b9c6 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 6 Jun 2022 00:48:08 +0800 Subject: [PATCH 40/68] refactor(test_classical): rename test_classical --- tests/test_classical/{test_classical.py => test_lj.py} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename tests/test_classical/{test_classical.py => test_lj.py} (100%) diff --git a/tests/test_classical/test_classical.py b/tests/test_classical/test_lj.py similarity index 100% rename from tests/test_classical/test_classical.py rename to tests/test_classical/test_lj.py From f2732fd3add924969dd4c2583edfcba14271de73 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 6 Jun 2022 01:30:49 +0800 Subject: [PATCH 41/68] fix(inter): PME in classical forcefield --- dmff/admp/pme.py | 33 +++++---- dmff/api.py | 2 +- dmff/classical/inter.py | 111 +++++++----------------------- tests/test_classical/test_coul.py | 48 ++++++++++++- 4 files changed, 88 insertions(+), 106 deletions(-) diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 88994be91..16ee83799 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -785,11 +785,8 @@ def pme_real(positions, box, pairs, Output: ene: pme realspace energy ''' - - #***debug - # pairs = regularize_pairs(pairs) + pairs = regularize_pairs(pairs) buffer_scales = pair_buffer_scales(pairs) - # buffer_scales = jnp.ones(pairs.shape[0]) box_inv = jnp.linalg.inv(box) r1 = distribute_v3(positions, pairs[:, 0]) r2 = distribute_v3(positions, pairs[:, 1]) @@ -810,14 +807,6 @@ def pme_real(positions, box, pairs, pscales = pscales * buffer_scales dscales = distribute_scalar(dScales, indices) dscales = dscales * buffer_scales - # pol1 = pol[pairs[:,0]] - # pol2 = pol[pairs[:,1]] - # thole1 = tholes[pairs[:,0]] - # thole2 = tholes[pairs[:,1]] - # Uind_extendi = Uind_global[pairs[:, 0]] - # Uind_extendj = Uind_global[pairs[:, 1]] - # pscales = pScales[nbonds-1] - # dscales = dScales[nbonds-1] dmp = get_pair_dmp(pol1, pol2) else: Uind_extendi = None @@ -844,9 +833,23 @@ def pme_real(positions, box, pairs, # everything should be pair-specific now ene = jnp.sum( - pme_real_kernel(norm_dr, qiQI, qiQJ, qiUindI, qiUindJ, thole1, thole2, dmp, mscales, pscales, dscales, kappa, lmax, lpol) - * buffer_scales - ) + pme_real_kernel( + norm_dr, + qiQI, + qiQJ, + qiUindI, + qiUindJ, + thole1, + thole2, + dmp, + mscales, + pscales, + dscales, + kappa, + lmax, + lpol + ) * buffer_scales + ) return ene diff --git a/dmff/api.py b/dmff/api.py index f3a3863d6..c205422c2 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -2226,7 +2226,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): # use NoCutoff coulforce = CoulNoCutoffForce(map_charge, colv_map) else: - coulforce = CoulombPMEForce(r_cut, map_charge, colv_map, self.ethresh) + coulforce = CoulombPMEForce(r_cut, map_charge, colv_map, kappa, (K1, K2, K3)) else: assert nonbondedMethod is app.PME, "Only PME is supported in free energy calculations" coulforce = CoulombPMEFreeEnergyForce( diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index 7df00f261..83a62d366 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -1,11 +1,10 @@ -from typing import Iterable +from typing import Iterable, Tuple import jax.numpy as jnp -from jax.scipy.special import erfc, erf import numpy as np from dmff.utils import pair_buffer_scales, regularize_pairs -from dmff.admp.pme import energy_pme, setup_ewald_parameters, pme_real +from dmff.admp.pme import energy_pme from dmff.admp.recip import generate_pme_recip from dmff.admp.spatial import v_pbc_shift from dmff.admp.recip import generate_pme_recip, Ck_1 @@ -241,106 +240,42 @@ def get_energy(positions, box, pairs, charges, mscales): class CoulombPMEForce: + def __init__( self, r_cut: float, map_prm: Iterable[int], - colv_map: np.ndarray, - ethresh: float, - pme_order: int = 6 + cov_mat: np.ndarray, + kappa: float, + K: Tuple[int, int, int], + pme_order: int = 6, ): self.r_cut = r_cut self.map_prm = map_prm - self.ethresh = ethresh - self.pme_order = pme_order - self.colv_map = colv_map + self.cov_mat = cov_mat self.lmax = 0 + self.kappa = kappa + self.K1, self.K2, self.K3 = K[0], K[1], K[2] + self.pme_order = pme_order + assert pme_order == 6, "PME order other than 6 is not supported" def generate_get_energy(self): def get_energy(positions, box, pairs, charges, mscales): - # kappa, K1, K2, K3 = setup_ewald_parameters(self.r_cut, self.ethresh, box) - # print(kappa, K1, K2, K3) - kappa = 3.458910000000000 / 10 - K1 = 33 - K2 = 33 - K3 = 33 - self.r_cut = 1.0 - - atomCharges = charges[self.map_prm[np.arange(positions.shape[0])]] - atomChargesT = atomCharges.reshape(-1, 1) - # # print(mscales) - - bufscales = pair_buffer_scales(pairs) - - # mscales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0], dtype=jnp.float32) # debug - colv_pair = self.colv_map[pairs[:, 0], pairs[:, 1]] - mscale_pair = mscales[colv_pair-1] - - - - dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]] - dr_vec = v_pbc_shift(dr_vec, box, jnp.linalg.inv(box)) - - dr_norm = jnp.linalg.norm(dr_vec, axis=1) - - - # msk = dr_norm <= self.r_cut - - # dr_norm = dr_norm[msk] - # erfc_dr = erfc(dr_norm * kappa) - - chgprod = atomCharges[pairs[:, 0]] * atomCharges[pairs[:, 1]] - erf_dr = erf(dr_norm * kappa * 10) - ene = chgprod * (mscale_pair - erf_dr) / dr_norm * bufscales * ONE_4PI_EPS0 - print(jnp.sum(ene)) - - # chgprod = chgprod[msk] - # mscale_pair = mscale_pair[msk] - # ene_vec = chgprod * erfc_dr / dr_norm * ONE_4PI_EPS0 * mscale_pair - # short_range_ene = jnp.sum(ene_vec) - # print("Short Range:", short_range_ene) - # self_corr_ene = -ONE_4PI_EPS0 * kappa / jnp.sqrt(jnp.pi) * jnp.sum(atomCharges ** 2) - # # 1-2, 1-3 excl - # excl_msk = jnp.logical_and( - # jnp.logical_or( - # jnp.logical_or(colv_pair == 1, colv_pair == 2), - # colv_pair == 3 - # ), - # bufscales - # ) - # excl_ene_vec = -chgprod * (1 - erfc_dr) / dr_norm * ONE_4PI_EPS0 - # excl_ene = jnp.sum(excl_ene_vec[excl_msk]) - - # self_corr_ene += excl_ene - # print("Self Corr:", self_corr_ene) - # # print(jnp.mean(erfc_dr)) - - # # # dr_shift = erfc(kappa * self.r_cut) / self.r_cut - # # # ewald_shift = jnp.sum(chgprod * dr_shift * ONE_4PI_EPS0 * mscale_pair) - # # # print("Shift:", ewald_shift) - # # # short_range_ene -= ewald_shift - # dipole = jnp.sum(atomChargesT * positions, axis=0) - # # # ene_dipole = jnp.dot(dipole, dipole.T) * ONE_4PI_EPS0 - # # # print(ene_dipole) - # print(-jnp.sum(dipole ** 2) * ONE_4PI_EPS0 * 3 * jnp.pi / 2 / jnp.linalg.det(box)) - # # # print(atomCharges) pme_recip_fn = generate_pme_recip( Ck_fn=Ck_1, - kappa=kappa, + kappa=self.kappa / 10, gamma=False, pme_order=self.pme_order, - K1=K1, - K2=K2, - K3=K3, + K1=self.K1, + K2=self.K2, + K3=self.K3, lmax=self.lmax, ) - # ene_recip = pme_recip_fn(positions, box, atomChargesT) * 0.1 - # print("Coul. recip:", ene_recip) - - # return short_range_ene + self_corr_ene + ene_recip + atomCharges = charges[self.map_prm[np.arange(positions.shape[0])]] + atomChargesT = jnp.reshape(atomCharges, (-1, 1)) return energy_pme( positions * 10, @@ -353,13 +288,13 @@ def get_energy(positions, box, pairs, charges, mscales): mscales, None, None, - self.colv_map, + self.cov_mat, None, pme_recip_fn, - kappa, - K1, - K2, - K3, + self.kappa / 10, + self.K1, + self.K2, + self.K3, self.lmax, False, ) diff --git a/tests/test_classical/test_coul.py b/tests/test_classical/test_coul.py index 444509c44..16da41ac3 100644 --- a/tests/test_classical/test_coul.py +++ b/tests/test_classical/test_coul.py @@ -5,7 +5,7 @@ import openmm.unit as unit import numpy as np import numpy.testing as npt -from dmff.api import Hamiltonian +from dmff import Hamiltonian, NeighborList class TestCoulomb: @@ -77,4 +77,48 @@ def test_coul_res_large_force(self, pdb, prm, value): npt.assert_almost_equal(energy, value, decimal=3) energy = jax.jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) - npt.assert_almost_equal(energy, value, decimal=3) \ No newline at end of file + npt.assert_almost_equal(energy, value, decimal=3) + + @pytest.mark.parametrize( + "pdb, prm, value", + [ + ( + "tests/data/methane_water.pdb", + "tests/data/methane_water_coul.xml", + -3.540451 + ) + ] + ) + def test_coul_pme(self, pdb, prm, value): + rcut = 0.5 # nanometers + pdb = app.PDBFile(pdb) + h = Hamiltonian(prm) + potentials = h.createPotential( + pdb.topology, + nonbondedMethod=app.PME, + constraints=app.HBonds, + removeCMMotion=False, + nonbondedCutoff=rcut * unit.nanometers, + useDispersionCorrection=False, + PmeCoeffMethod="gromacs", + PmeSpacing=0.10 + ) + positions = jnp.array( + pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + ) + box = jnp.array([ + [ 1.20, 0.00, 0.00], + [ 0.00, 1.20, 0.00], + [ 0.00, 0.00, 1.20] + ], dtype=jnp.float64) + nbList = NeighborList(box, rc=rcut) + nbList.allocate(positions) + pairs = nbList.pairs + func = potentials[-1] + ene = func( + positions, + box, + pairs, + h.getGenerators()[-1].params + ) + assert np.allclose(ene, value, atol=1e-2) From 85f1498984dc6bdf1372536978fb4b850c9307ff Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 6 Jun 2022 01:31:03 +0800 Subject: [PATCH 42/68] update(fep): use dmff.common.constants --- dmff/classical/fep.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dmff/classical/fep.py b/dmff/classical/fep.py index ee08fa948..6f8e39b8e 100644 --- a/dmff/classical/fep.py +++ b/dmff/classical/fep.py @@ -4,10 +4,10 @@ import jax.numpy as jnp from jax.scipy.special import erf +from dmff.common.constants import DIELECTRIC from dmff.admp.spatial import v_pbc_shift from dmff.admp.recip import generate_pme_recip, Ck_1 from dmff.utils import regularize_pairs, pair_buffer_scales -from dmff.admp.pme import DIELECTRIC ONE_4PI_EPS0 = DIELECTRIC * 0.1 From 5f57aed6f782cadd11ec4cfa939a466e86f0a2ba Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 6 Jun 2022 01:43:01 +0800 Subject: [PATCH 43/68] update(pme): default args in setup_ewald_parameters --- dmff/admp/pme.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 16ee83799..19d29a905 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -213,9 +213,9 @@ def update_U(i, U): def setup_ewald_parameters( rc: float, ethresh: float, - box: Optional[jnp.ndarray], - spacing: Optional[float], - method='openmm' + box: Optional[jnp.ndarray] = None, + spacing: Optional[float] = None, + method: str = 'openmm' ) -> Tuple[float, int, int, int]: ''' Given the cutoff distance, and the required precision, determine the parameters used in From 69293ca20d8a15b44afdb5c3889f21938ff0c07c Mon Sep 17 00:00:00 2001 From: KuangYu Date: Thu, 9 Jun 2022 18:20:07 +0800 Subject: [PATCH 44/68] Fix the nb list description in doc --- docs/user_guide/theory.md | 2 +- examples/classical/test_xml.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/user_guide/theory.md b/docs/user_guide/theory.md index 7932b5e76..8a9e06e9f 100644 --- a/docs/user_guide/theory.md +++ b/docs/user_guide/theory.md @@ -185,7 +185,7 @@ In ADMP module, we do not make any assumptions about the specific mathematical f All DMFF real space calculations depends on neighbor list (or "pair list" as we sometimes call in DMFF). Its purpose is to keep a record of all the "neighbors" within a certain distance of the central atom, thus avoiding to go over all pairs explicitly. -In DMFF, we use external code ([jax-md](https://github.com/google/jax-md)) to build such neighbor list. An input argument named `pairs` is required in all real-space calculators, which contains the indices of all "interacting pairs" (i.e., pairs within a certain distance $r_c$). We assume that the `pairs` variable is in `sparse` or `ordered sparse` format in Jax-md. That is, a $N_p\times2$ index array with $N_p$ being the number of interacting pairs. It is noted that change of $N_p$ leads to recompilation of the code and significantly slows down the calculation. Therefore, jax-md usually buffers the list such that $N_p$ remains a constant in the simulation. DMFF expects the buffer part of the neighbor list is filled with $N+1$, with $N$ being the total number of atoms in the system. +In DMFF, we use external code ([jax-md](https://github.com/google/jax-md)) to build such neighbor list. An input argument named `pairs` is required in all real-space calculators, which contains the indices of all "interacting pairs" (i.e., pairs within a certain distance $r_c$). We assume that the `pairs` variable is in `ordered sparse` format in Jax-md. That is, a $N_p\times2$ index array with $N_p$ being the number of interacting pairs. It is noted that change of $N_p$ leads to recompilation of the code and significantly slows down the calculation. Therefore, jax-md usually buffers the list such that $N_p$ remains a constant in the simulation. DMFF expects the buffer part of the neighbor list is filled with $N+1$, with $N$ being the total number of atoms in the system. Since the pair list only provides atom **id** information, it does not take part in the differentiation process, so it can be fed in as a normal numpy array (instead of a jax numpy array). diff --git a/examples/classical/test_xml.py b/examples/classical/test_xml.py index e0e6c2912..6541663b0 100644 --- a/examples/classical/test_xml.py +++ b/examples/classical/test_xml.py @@ -4,8 +4,8 @@ import numpy as np from jax_md import space, partition import sys -sys.path.append('/home/lijichen/work/DMFF/') from dmff.api import Hamiltonian +from jax import jit def forcegroupify(system): forcegroups = {} From 7c71961cfd48f295d2d888b8daa27eb7301bbe09 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Thu, 9 Jun 2022 18:54:27 +0800 Subject: [PATCH 45/68] update mkdocs.yml and a simple test of api generator --- docs/refs/common/nblist.md | 3 +++ mkdocs.yml | 14 +++++++++----- 2 files changed, 12 insertions(+), 5 deletions(-) create mode 100644 docs/refs/common/nblist.md diff --git a/docs/refs/common/nblist.md b/docs/refs/common/nblist.md new file mode 100644 index 000000000..475594727 --- /dev/null +++ b/docs/refs/common/nblist.md @@ -0,0 +1,3 @@ +# Reference + +::: dmff.common.nblist.NeighborList \ No newline at end of file diff --git a/mkdocs.yml b/mkdocs.yml index 6833919a7..80743097a 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -4,19 +4,20 @@ nav: - User Guide: - 1. Introduction: user_guide/introduction.md - 2. Installation: user_guide/installation.md - - 3. Compute energy and force: user_guide/compute.md - - 4. Auto-diff: user_guide/auto_diff.md - - 5. Theory: user_guide/theory.md - - 6. couple with MD: user_guide/couple.md - - 7. Introduction to force field xml file: user_guide/xml_spec.md + - 3. Theory: user_guide/theory.md + - 4. Get Started: user_guide/tutorial.md + - 5. HOW TO - xml file: user_guide/xml_spec.md - Developer Guide: - 1. Introduction: dev_guide/introduction.md - 2. Architecture: dev_guide/arch.md - 3. Convention: dev_guide/convention.md + - 4. Write Docs: dev_guide/write_docs.md + - Modules: - ADMP: - Introduction: admp/readme.md + - Theory: user_guide/multipole_pme.md - Frontends: admp/frontend.md - About: about.md @@ -26,6 +27,9 @@ markdown_extensions: - pymdownx.arithmatex: generic: true +plugins: +- mkdocstrings: + extra_javascript: - javascripts/mathjax.js - https://polyfill.io/v3/polyfill.min.js?features=es6 From b86e81a45399268838c539c7c40ecd8dd29d15ad Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Thu, 9 Jun 2022 20:51:10 +0800 Subject: [PATCH 46/68] fix: add step_pol arg in ADMPPmeForce __init__ to fix it can not be jitted bug --- dmff/api.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/dmff/api.py b/dmff/api.py index fc8788231..cc07d4462 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -613,6 +613,7 @@ def __init__(self, hamiltonian): self._jaxPotential = None self.types = [] self.ethresh = 5e-4 + self.step_pol = None self.lpol = False self.ref_dip = "" @@ -998,6 +999,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): if "ethresh" in args: self.ethresh = args["ethresh"] + if "step_pol" in args: + self.step_pol = args["step_pol"] pme_force = ADMPPmeForce( box, @@ -1008,7 +1011,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): self.ethresh, self.lmax, self.lpol, - lpme=self.lpme + self.lpme, + self.steps_pol ) self.pme_force = pme_force From 919439c91a5cb104de3bb0c4dd7e6dee142a7be7 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Thu, 9 Jun 2022 21:00:16 +0800 Subject: [PATCH 47/68] add step_pol arg in ADMPPmeForce __init__ to fix it can not be jitted bug --- dmff/api.py | 2 +- tests/test_admp/test_compute.py | 48 +++++++++++++++++++++++++++++++++ 2 files changed, 49 insertions(+), 1 deletion(-) create mode 100644 tests/test_admp/test_compute.py diff --git a/dmff/api.py b/dmff/api.py index 3c974fc70..3219c8f70 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1067,7 +1067,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): self.lmax, self.lpol, self.lpme, - self.steps_pol + self.step_pol ) self.pme_force = pme_force diff --git a/tests/test_admp/test_compute.py b/tests/test_admp/test_compute.py new file mode 100644 index 000000000..e6ea1f3bb --- /dev/null +++ b/tests/test_admp/test_compute.py @@ -0,0 +1,48 @@ +import openmm.app as app +import openmm.unit as unit +import numpy as np +import jax.numpy as jnp +import numpy.testing as npt +import pytest +from dmff import Hamiltonian, NeighborList +from jax import jit, value_and_grad + +class TestADMPAPI: + + """ Test ADMP related generators + """ + + @pytest.fixture(scope='class', name='generators') + def test_init(self): + """load generators from XML file + + Yields: + Tuple: ( + ADMPDispForce, + ADMPPmeForce, # polarized + ) + """ + rc = 4.0 + H = Hamiltonian('tests/data/admp.xml') + pdb = app.PDBFile('tests/data/water_dimer.pdb') + H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4, step_pol=5) + + yield H.getGenerators() + + def test_ADMPPmeForce_jit(self, generators): + + gen = generators[1] + rc = 4.0 + pdb = app.PDBFile('tests/data/water_dimer.pdb') + positions = jnp.array(pdb.positions._value) * 10 + a, b, c = pdb.topology.getPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) * 10 + # neighbor list + nblist = NeighborList(box, rc) + nblist.allocate(positions) + pairs = nblist.pairs + + pot_pme = gen.getJaxPotential() + j_pot_pme = jit(value_and_grad(pot_pme)) + + E_pme, F_pme = j_pot_pme(positions, box, pairs, gen.params) \ No newline at end of file From c69ce7b89e0ffb66b26d6b2f6caf041074aa120a Mon Sep 17 00:00:00 2001 From: KuangYu Date: Thu, 9 Jun 2022 21:22:23 +0800 Subject: [PATCH 48/68] Improve docstrings in sgnn --- dmff/admp/mbpol_intra.py | 51 +--- dmff/sgnn/gnn.py | 172 ++++++++----- dmff/sgnn/graph.py | 526 +++++++++++++++++++++++---------------- examples/sgnn/run.py | 4 +- examples/sgnn/test.py | 4 +- examples/sgnn/train.py | 4 +- 6 files changed, 423 insertions(+), 338 deletions(-) diff --git a/dmff/admp/mbpol_intra.py b/dmff/admp/mbpol_intra.py index 7b1ffff56..c850b0acc 100755 --- a/dmff/admp/mbpol_intra.py +++ b/dmff/admp/mbpol_intra.py @@ -1,4 +1,3 @@ - import sys import numpy as np import jax.numpy as jnp @@ -10,8 +9,6 @@ from dmff.admp.parser import * from jax import vmap import time -#from admp.multipole import convert_cart2harm -#from jax_md import partition, space #const f5z = 0.999677885 @@ -467,12 +464,14 @@ def onebodyenergy(positions, box): @vmap @jit_condition(static_argnums={}) -def onebody_kernel(x1, x2, x3, Va, Vb, efac): +def onebody_kernel(x1, x2, x3, Va, Vb, efac): + a = jnp.arange(-1,15) + a = a.at[0].set(0) const = jnp.array([0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]) CONST = jnp.array([const,const,const]) - list1 = jnp.array([x1**i for i in range(-1, 15)]) - list2 = jnp.array([x2**i for i in range(-1, 15)]) - list3 = jnp.array([x3**i for i in range(-1, 15)]) + list1 = jnp.array([x1**i for i in a]) + list2 = jnp.array([x2**i for i in a]) + list3 = jnp.array([x3**i for i in a]) fmat = jnp.array([list1, list2, list3]) fmat *= CONST F1 = jnp.sum(fmat[0].T * matrix1, axis=1) # fmat[0][inI] 1*245 @@ -489,41 +488,3 @@ def onebody_kernel(x1, x2, x3, Va, Vb, efac): e1 *= cal2joule # conver cal 2 j return e1 - -def validation(pdb): - xml = 'mpidwater.xml' - pdbinfo = read_pdb(pdb) - serials = pdbinfo['serials'] - names = pdbinfo['names'] - resNames = pdbinfo['resNames'] - resSeqs = pdbinfo['resSeqs'] - positions = pdbinfo['positions'] - box = pdbinfo['box'] # a, b, c, α, β, γ - charges = pdbinfo['charges'] - positions = jnp.asarray(positions) - lx, ly, lz, _, _, _ = box - box = jnp.eye(3)*jnp.array([lx, ly, lz]) - - mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - - rc = 4 # in Angstrom - ethresh = 1e-4 - - n_atoms = len(serials) - - # compute intra - - - grad_E1 = value_and_grad(onebodyenergy,argnums=(0)) - ene, force = grad_E1(positions, box) - print(ene,force) - return - - -# below is the validation code -if __name__ == '__main__': - validation(sys.argv[1]) - - diff --git a/dmff/sgnn/gnn.py b/dmff/sgnn/gnn.py index 37d49a6ff..8835fe50c 100755 --- a/dmff/sgnn/gnn.py +++ b/dmff/sgnn/gnn.py @@ -1,22 +1,54 @@ -#!/usr/bin/env python -import sys -import numpy as np -import jax.numpy as jnp -import jax.lax as lax -from jax import vmap, value_and_grad -import jax.nn.initializers -from dmff.utils import jit_condition -from dmff.sgnn.graph import MAX_VALENCE -from dmff.sgnn.graph import TopGraph, from_pdb import pickle import re +import sys from collections import OrderedDict from functools import partial -class MolGNN: - - def __init__(self, G, n_layers=(3, 2), sizes=[(40, 20, 20), (20, 10)], nn=1, - sigma=162.13039087945623, mu=117.41975505778706, seed=12345): +import jax.lax as lax +import jax.nn.initializers +import jax.numpy as jnp +import numpy as np +from dmff.sgnn.graph import MAX_VALENCE, TopGraph, from_pdb +from dmff.utils import jit_condition +from jax import value_and_grad, vmap + + +class MolGNNForce: + + def __init__(self, + G, + n_layers=(3, 2), + sizes=[(40, 20, 20), (20, 10)], + nn=1, + sigma=162.13039087945623, + mu=117.41975505778706, + seed=12345): + """ Constructor for MolGNNForce + + Parameters + ---------- + G: TopGraph object + The topological graph object, created using dmff.sgnn.graph.TopGraph + n_layers: int tuple, optional + Number of hidden layers before and after message passing + default = (3, 2) + sizes: [tuple, tuple], optional + sizes (numbers of hidden neurons) of the network before and after message passing + default = [(40, 20, 20), (20, 10)] + nn: int, optional + size of the subgraphs, i.e., how many neighbors to include around the central bond + default = 1 + sigma: float, optional + final scaling factor of the energy. + default = 162.13039087945623 + mu: float, optional + a constant shift + the final total energy would be ${(E_{NN} + \mu) * \sigma} + seed: int: optional + random seed used in network initialization + default = 12345 + + """ self.nn = nn self.G = G self.G.get_all_subgraphs(nn, typify=True) @@ -29,17 +61,18 @@ def __init__(self, G, n_layers=(3, 2), sizes=[(40, 20, 20), (20, 10)], nn=1, dim_in = G.n_features initializer = jax.nn.initializers.he_uniform() for i_nn, n_layers in enumerate(n_layers): - nn_name = 'fc%d'%i_nn + nn_name = 'fc%d' % i_nn params[nn_name + '.weight'] = [] params[nn_name + '.bias'] = [] for i_layer in range(n_layers): - layer_name = nn_name + '.' + '%d'%i_layer + layer_name = nn_name + '.' + '%d' % i_layer dim_out = sizes[i_nn][i_layer] # params[nn_name+'.weight'].append(jnp.array(np.random.random((dim_out, dim_in)))) # params[nn_name+'.bias'].append(jnp.array(np.random.random(dim_out))) key, subkey = jax.random.split(key) - params[nn_name+'.weight'].append(initializer(subkey, (dim_out, dim_in))) - params[nn_name+'.bias'].append(jnp.zeros(dim_out)) + params[nn_name + '.weight'].append( + initializer(subkey, (dim_out, dim_in))) + params[nn_name + '.bias'].append(jnp.zeros(dim_out)) dim_in = dim_out key, subkey = jax.random.split(key) params['fc_final.weight'] = jnp.array(initializer(subkey, (1, dim_in))) @@ -60,7 +93,8 @@ def forward(positions, box, params, nn): def fc0(f_in, params): f = f_in for i in range(self.n_layers[0]): - f = jnp.tanh(params['fc0.weight'][i].dot(f) + params['fc0.bias'][i]) + f = jnp.tanh(params['fc0.weight'][i].dot(f) + + params['fc0.bias'][i]) return f @jit_condition(static_argnums=()) @@ -68,13 +102,15 @@ def fc0(f_in, params): def fc1(f_in, params): f = f_in for i in range(self.n_layers[1]): - f = jnp.tanh(params['fc1.weight'][i].dot(f) + params['fc1.bias'][i]) + f = jnp.tanh(params['fc1.weight'][i].dot(f) + + params['fc1.bias'][i]) return f @jit_condition(static_argnums=()) @partial(vmap, in_axes=(0, None), out_axes=(0)) def fc_final(f_in, params): - return params['fc_final.weight'].dot(f_in) + params['fc_final.bias'] + return params['fc_final.weight'].dot( + f_in) + params['fc_final.bias'] # @jit_condition(static_argnums=(3)) @partial(vmap, in_axes=(0, 0, None, None), out_axes=(0)) @@ -82,8 +118,9 @@ def message_pass(f_in, nb_connect, w, nn): if nn == 0: return f_in[0] elif nn == 1: - nb_connect0 = nb_connect[0:MAX_VALENCE-1] - nb_connect1 = nb_connect[MAX_VALENCE-1:2*(MAX_VALENCE-1)] + nb_connect0 = nb_connect[0:MAX_VALENCE - 1] + nb_connect1 = nb_connect[MAX_VALENCE - 1:2 * + (MAX_VALENCE - 1)] nb0 = jnp.sum(nb_connect0) nb1 = jnp.sum(nb_connect1) f = f_in[0] * (1 - jnp.heaviside(nb0, 0)*w - jnp.heaviside(nb1, 0)*w) + \ @@ -92,19 +129,32 @@ def message_pass(f_in, nb_connect, w, nn): return f features = fc0(features, params) - features = message_pass(features, self.G.nb_connect, params['w'], self.G.nn) + features = message_pass(features, self.G.nb_connect, params['w'], + self.G.nn) features = fc1(features, params) energies = fc_final(features, params) - + return self.G.weights.dot(energies)[0] * self.sigma + self.mu self.forward = partial(forward, nn=self.G.nn) - self.batch_forward = vmap(self.forward, in_axes=(0, 0, None), out_axes=(0)) + self.batch_forward = vmap(self.forward, + in_axes=(0, 0, None), + out_axes=(0)) - return + # provide the get_energy function, to be consistent with the other parts of DMFF + self.get_energy = self.forward + return def load_params(self, ifn): + """ Load the network parameters from saved file + + Parameters + ---------- + ifn: string + the input file name + + """ with open(ifn, 'rb') as ifile: params = pickle.load(ifile) for k in params.keys(): @@ -112,7 +162,7 @@ def load_params(self, ifn): # transform format keys = list(params.keys()) for i_nn in [0, 1]: - nn_name = 'fc%d'%i_nn + nn_name = 'fc%d' % i_nn keys_weight = [] keys_bias = [] for k in keys: @@ -120,58 +170,44 @@ def load_params(self, ifn): keys_weight.append(k) elif re.search(nn_name + '.[0-9]+.bias', k) is not None: keys_bias.append(k) - if len(keys_weight) != self.n_layers[i_nn] or len(keys_bias) != self.n_layers[i_nn]: - sys.exit('Error while loading GNN params, inconsistent inputs with the GNN structure, check your input!') - params['%s.weight'%nn_name] = [] - params['%s.bias'%nn_name] = [] + if len(keys_weight) != self.n_layers[i_nn] or len( + keys_bias) != self.n_layers[i_nn]: + sys.exit( + 'Error while loading GNN params, inconsistent inputs with the GNN structure, check your input!' + ) + params['%s.weight' % nn_name] = [] + params['%s.bias' % nn_name] = [] for i_layer in range(self.n_layers[i_nn]): - k_w = '%s.%d.weight'%(nn_name, i_layer) - k_b = '%s.%d.bias'%(nn_name, i_layer) - params['%s.weight'%nn_name].append(params.pop(k_w, None)) - params['%s.bias'%nn_name].append(params.pop(k_b, None)) + k_w = '%s.%d.weight' % (nn_name, i_layer) + k_b = '%s.%d.bias' % (nn_name, i_layer) + params['%s.weight' % nn_name].append(params.pop(k_w, None)) + params['%s.bias' % nn_name].append(params.pop(k_b, None)) # params[nn_name] self.params = params - return - + return def save_params(self, ofn): + """ Save the network parameters to a pickle file + + Parameters + ---------- + ofn: string + the output file name + + """ # transform format params = {} params['w'] = self.params['w'] params['fc_final.weight'] = self.params['fc_final.weight'] params['fc_final.bias'] = self.params['fc_final.bias'] for i_nn in range(2): - nn_name = 'fc%d'%i_nn + nn_name = 'fc%d' % i_nn for i_layer in range(self.n_layers[i_nn]): - params[nn_name+'.%d.weight'%i_layer] = self.params[nn_name+'.weight'][i_layer] - params[nn_name+'.%d.bias'%i_layer] = self.params[nn_name+'.bias'][i_layer] + params[nn_name + '.%d.weight' % + i_layer] = self.params[nn_name + '.weight'][i_layer] + params[nn_name + + '.%d.bias' % i_layer] = self.params[nn_name + + '.bias'][i_layer] with open(ofn, 'wb') as ofile: pickle.dump(params, ofile) return - - -def validation(): - # params = load_params('benchmark/model1.pickle') - G = from_pdb('benchmark/peg4.pdb') - model = MolGNN(G, nn=1) - model.load_params('benchmark/model1.pickle') - E = model.forward(G.positions, G.box, model.params) - - with open('benchmark/set009_remove_nb2.pickle', 'rb') as ifile: - data = pickle.load(ifile) - - # pos = jnp.array(data['positions'][0:100]) - # box = jnp.tile(jnp.eye(3) * 50, (100, 1, 1)) - pos = jnp.array(data['positions'][0]) - box = jnp.eye(3) * 50 - - # energies = model.batch_forward(pos, box, model.params) - E, F = value_and_grad(model.forward, argnums=(0))(pos, box, model.params) - F = -F - print(E) - print(F) - - -if __name__ == '__main__': - validation() - diff --git a/dmff/sgnn/graph.py b/dmff/sgnn/graph.py index 5bd529136..c4cf25811 100755 --- a/dmff/sgnn/graph.py +++ b/dmff/sgnn/graph.py @@ -1,18 +1,17 @@ #!/usr/bin/env python +import copy import sys -import numpy as np +from functools import partial from itertools import permutations, product -import copy + import jax import jax.numpy as jnp -from jax import vmap -from dmff.utils import jit_condition -from dmff.admp.spatial import pbc_shift, v_pbc_shift -from dmff.admp.pairwise import distribute_v3, distribute_scalar -from functools import partial - - import MDAnalysis as mda +import numpy as np +from dmff.admp.pairwise import distribute_scalar, distribute_v3 +from dmff.admp.spatial import pbc_shift, v_pbc_shift +from dmff.utils import jit_condition +from jax import vmap ''' This module works on building graphs based on molecular topology @@ -36,49 +35,55 @@ # 'O': 3, # 'S': 4 # } -ATYPE_INDEX = { - 'H': 0, - 'C': 1, - 'O': 2 - } +ATYPE_INDEX = {'H': 0, 'C': 1, 'O': 2} N_ATYPES = len(ATYPE_INDEX.keys()) # used to compute equilibrium bond lengths -COVALENT_RADIUS = { - 'H': 0.31, - 'C': 0.76, - 'N': 0.71, - 'O': 0.66, - 'S': 1.05 - } +COVALENT_RADIUS = {'H': 0.31, 'C': 0.76, 'N': 0.71, 'O': 0.66, 'S': 1.05} # scaling parameters for feature calculations FSCALE_BOND = 10.0 FSCALE_ANGLE = 5.0 MAX_VALENCE = 4 -MAX_ANGLES_PER_SITE = MAX_VALENCE * (MAX_VALENCE-1) // 2 -MAX_DIHEDS_PER_BOND = (MAX_VALENCE-1) ** 2 +MAX_ANGLES_PER_SITE = MAX_VALENCE * (MAX_VALENCE - 1) // 2 +MAX_DIHEDS_PER_BOND = (MAX_VALENCE - 1)**2 # dimension of bond features DIM_BOND_FEATURES_GEOM = { - 'bonds': 2*MAX_VALENCE - 1, - 'angles0': MAX_VALENCE * (MAX_VALENCE-1) // 2, - 'angles1': MAX_VALENCE * (MAX_VALENCE-1) // 2, - 'diheds': (MAX_VALENCE - 1) ** 2 - } -DIM_BOND_FEATURES_GEOM_TOT = np.sum([DIM_BOND_FEATURES_GEOM[k] for k in DIM_BOND_FEATURES_GEOM.keys()]) + 'bonds': 2 * MAX_VALENCE - 1, + 'angles0': MAX_VALENCE * (MAX_VALENCE - 1) // 2, + 'angles1': MAX_VALENCE * (MAX_VALENCE - 1) // 2, + 'diheds': (MAX_VALENCE - 1)**2 +} +DIM_BOND_FEATURES_GEOM_TOT = np.sum( + [DIM_BOND_FEATURES_GEOM[k] for k in DIM_BOND_FEATURES_GEOM.keys()]) DIM_BOND_FEATURES_ATYPES = MAX_VALENCE * 2 * N_ATYPES class TopGraph: - ''' + """ This is the class that describes the topological graph that describes a molecule It contains both the topological and the geometrical information of the molecule And it is designed to compute the intramolecular energy using the sGNN model. - ''' + """ def __init__(self, list_atom_elems, bonds, positions=None, box=None): + """ Constructor for TopGraph + This construct a topological graph for a molecule + + Parameters + ---------- + list_atom_elems: list + a list that contains the element labels for each atom: ['O', 'H', 'H', ...] + bonds: array (Nb, 2) int + a list of indices that specify all bonds + positions: array (Na, 3) float + a list of atomic positions, in cartesian, angstrom + box: array (3, 3) float + the box dimension array, three periodic vectors arranged in rows + + """ self.list_atom_elems = list_atom_elems self.bonds = bonds self.n_atoms = len(list_atom_elems) @@ -93,14 +98,14 @@ def __init__(self, list_atom_elems, bonds, positions=None, box=None): self.box_inv = None return - def set_box(self, box): ''' Set the box information in the class - Inputs: - box: - 3 * 3: the box array, pbc vectors arranged in rows + Parameters + ---------- + box: array + 3 * 3: the box array, pbc vectors arranged in rows ''' self.box = box self.box_inv = jnp.linalg.inv(box) @@ -109,74 +114,84 @@ def set_box(self, box): self._propagate_attr('box_inv') return - def set_positions(self, positions, update_subgraph=True): ''' Set positions for the graph/subgraphs - Input: - positions: - n * 3, positions matrix - update_subgraph: - bool, if we should propogate the positions to the subgraphs or not + Parameters + ---------- + positions: array, float + n * 3, positions matrix + update_subgraph: optional bool (default True) + bool, if we should propogate the positions to the subgraphs or not ''' self.positions = positions if update_subgraph: self._update_subgraph_positions() return - def _propagate_attr(self, attr): ''' Propogate the attribute of the parent subgraph to each subgraphs + + Parameters + ---------- + attr: string + attributes to distribute ''' # propagate the attribute from the parent graph to the subgraphs for ig in range(self.n_subgraphs): setattr(self.subgraphs[ig], attr, getattr(self, attr)) return - def _build_connectivity(self): ''' Build the connnectivity map in the graph, using the self.bonds information + This function initializes the self.connectivity attributes, which is a + N * N int array that marks the connectivity between all atoms. ''' self.connectivity = np.zeros((self.n_atoms, self.n_atoms), dtype=int) for i, j in self.bonds: self.connectivity[i, j] = 1 self.connectivity[j, i] = 1 - return - + return def _get_valences(self): ''' Generate the valence number of each atom in the graph + Initializes the self.valences attributes ''' if hasattr(self, 'connectivity'): self.valences = np.sum(self.connectivity, axis=1) else: sys.exit('Error in generating valences: build connectivity first!') - - def get_all_subgraphs(self, nn, type_center='bond', typify=True, id_chiral=True): + def get_all_subgraphs(self, + nn, + type_center='bond', + typify=True, + id_chiral=True): ''' Construct all subgraphs from the parent graph, each subgraph contains a central bond/atom and its nn'th nearest neighbors. We can choose whether to focus on bonds or focus on atoms You can also choose wheter to typify the atoms in the subgraphs and build canonical orders - Inputs: - nn: - int, size of the subgraph, - type_center: - str, 'bond' or 'atom', focus on bond or atom? - typify: - bool: whether to typify the subgraphs? - id_chiral: - bool: while typifying the atoms, whether distinguish chiralities of hydrogens? - In particular, in cases like C-ABH2, should we dinstinguish the two hydrogens? - - Output: - self.subgraphs: - a list of subgraph objects + Parameters + ---------- + nn: int + size of the subgraph + type_center: string, optional + bond' or 'atom', focus on bond or atom? + typify: bool, optional + whether to typify the subgraphs? + id_chiral: bool, optional + while typifying the atoms, whether distinguish chiralities of hydrogens? + In particular, in cases like C-ABH2, should we dinstinguish the two hydrogens? + + Returns + ---------- + self.subgraphs: + a list of subgraph objects ''' self.subgraphs = [] if type_center == 'atom': @@ -197,7 +212,6 @@ def get_all_subgraphs(self, nn, type_center='bond', typify=True, id_chiral=True) g.get_canonical_orders_wt_permutation_grps() return - def _update_subgraph_positions(self): ''' pass the positions in the parent graph to subgraphs @@ -206,47 +220,49 @@ def _update_subgraph_positions(self): g.positions = distribute_v3(self.positions, g.map_sub2parent) return - def get_subgraph(self, i_center, nn, type_center='bond'): ''' Construct a subgraph centered on a certain position - Input: - i_center: - int, number of the central bond/atoms - nn: - int, number of neighbors - type_center: - str, bond/atom ? - - Output: - g: - the subgraph + Parameters + ---------- + i_center: int + number of the central bond/atoms + nn: int + number of neighbors + type_center: string + do we build the the subgraphs centered on bonds or atoms ? + + Returns + ---------- + g: + the subgraph ''' return TopSubGraph(self, i_center, nn, type_center) - def typify_atom(self, i, depth=0, excl=None): ''' Typify atom in in the graph Use a recursive typification algorithm, similar to MNA in openbabel - Input: - i: - int, the index of the atom to typify - depth: - int, depth of recursion - excl: - the exclusion atom idex, only used for recursion + Parameters + ---------- + i: int + the index of the atom to typify + depth: int + depth of recursion + excl: + the exclusion atom index, only used for recursion ''' if depth == 0: return self.list_atom_elems[i] - else: # recursive execution + else: # recursive execution atype = self.list_atom_elems[i] atype_nbs = [] for j in np.where(self.connectivity[i] == 1)[0]: if j != excl: - atype_nbs.append(self.typify_atom(j, depth=depth-1, excl=i)) + atype_nbs.append( + self.typify_atom(j, depth=depth - 1, excl=i)) atype_nbs.sort() if len(atype_nbs) == 0: return atype @@ -254,10 +270,18 @@ def typify_atom(self, i, depth=0, excl=None): atype = atype + '-(' + ','.join(atype_nbs) + ')' return atype - def typify_all_atoms(self, depth=0): ''' - Typify all atoms in graph + Typify all atoms in graph using a recursive typification algorithm + Simular to NMA in openbabel. + This function initializes the self.atom_types attribute + + Parameters + ---------- + depth: int, optional + the depth of the recursion + that is, how many neighbors to use for the typification of the central atom? + ''' self.atom_types = [] for i in range(self.n_atoms): @@ -265,39 +289,43 @@ def typify_all_atoms(self, depth=0): self.atom_types = np.array(self.atom_types, dtype="object") return - def typify_subgraph(self, i): ''' - Do typification to subgraph i + Do atom typification for subgraph i the depth is set to be 2*nn + 4, that is the largest possible size of subgraphs + + Parameters + ---------- + i: int + the index of the subgraph to typify + ''' - self.subgraphs[i].typify_all_atoms(depth=(2*self.nn+4)) + self.subgraphs[i].typify_all_atoms(depth=(2 * self.nn + 4)) return - def typify_all_subgraphs(self): ''' - Do typification to all subgraphs + Do atom typification for all subgraphs ''' for i_subgraph in range(self.n_subgraphs): self.typify_subgraph(i_subgraph) return - def _add_chirality_labels(self, verbose=False): ''' - This subroutine add labels to distinguish hydrogens in ABCH2 + This subroutine add chirality labels to distinguish hydrogens in ABCH2 It uses the position info to identify the chirality of the H + It modifies the self.atom_types attribute ''' for i in range(self.n_atoms): neighbors = np.where(self.connectivity[i] == 1)[0] if len(neighbors) != 4: continue labels = self.atom_types[neighbors] - flags = np.array([labels==labels[i] for i in range(4)]) + flags = np.array([labels == labels[i] for i in range(4)]) flags1 = flags.sum(axis=1) - if np.sum(flags) == 6: # C-ABH2 - filter_H = (flags.sum(axis=1)==2) + if np.sum(flags) == 6: # C-ABH2 + filter_H = (flags.sum(axis=1) == 2) j, k = neighbors[np.where(filter_H)[0]] l, m = neighbors[np.where(np.logical_not(filter_H))[0]] ti, tj, tk, tl, tm = self.atom_types[[i, j, k, l, m]] @@ -317,7 +345,6 @@ def _add_chirality_labels(self, verbose=False): self.atom_types[k] += 'R' return - def set_internal_coords_indices(self): ''' This method go over the graph and search for all bonds, angles, diheds @@ -343,28 +370,31 @@ def set_internal_coords_indices(self): for i in range(self.n_atoms): neighbors = np.where(self.connectivity[i] == 1)[0] for jj, j in enumerate(neighbors): - for kk, k in enumerate(neighbors[jj+1:]): + for kk, k in enumerate(neighbors[jj + 1:]): angles.append([j, i, k]) self.angles = np.array(angles) + def get_a0(indices_angles): a0 = np.zeros(len(indices_angles)) for ia, (j, i, k) in enumerate(indices_angles): - if i >=0 and j >= 0 and k >= 0: + if i >= 0 and j >= 0 and k >= 0: valence = self.valences[i] - if valence == 2 and self.list_atom_elems[i] == 'O' or self.list_atom_elems[i] == 'S': - cos_a0 = np.cos(104.45/180*np.pi) + if valence == 2 and self.list_atom_elems[ + i] == 'O' or self.list_atom_elems[i] == 'S': + cos_a0 = np.cos(104.45 / 180 * np.pi) elif valence == 2 and self.list_atom_elems[i] == 'N': - cos_a0 = np.cos(120./180*np.pi) + cos_a0 = np.cos(120. / 180 * np.pi) elif valence == 2: cos_a0 = np.cos(np.pi) elif valence == 3 and self.list_atom_elems[i] == 'N': - cos_a0 = np.cos(107./180*np.pi) + cos_a0 = np.cos(107. / 180 * np.pi) elif valence == 3: - cos_a0 = np.cos(120.00/180*np.pi) + cos_a0 = np.cos(120.00 / 180 * np.pi) elif valence == 4: - cos_a0 = np.cos(109.45/180*np.pi) # 109.5 degree + cos_a0 = np.cos(109.45 / 180 * np.pi) # 109.5 degree a0[ia] = cos_a0 return a0 + self.cos_a0 = jnp.array(get_a0(self.angles)) self.n_angles = len(self.angles) # diheds @@ -383,7 +413,6 @@ def get_a0(indices_angles): self.diheds = jnp.array(diheds) self.n_diheds = len(self.diheds) - # setup the calc_internal_coord_feature function @jit_condition(static_argnums=()) def calc_internal_coords_features(positions, box): @@ -395,9 +424,9 @@ def calc_internal_coords_features(positions, box): self.a0, self.cos_b0 All these variables should be "static" throughout NVE/NVT/NPT simulations ''' - + box_inv = jnp.linalg.inv(box) - + @jit_condition(static_argnums=()) @partial(vmap, in_axes=(0, None, 0), out_axes=(0)) def _calc_bond_features(idx, pos, b0): @@ -406,8 +435,7 @@ def _calc_bond_features(idx, pos, b0): dr = pbc_shift(pos1 - pos0, box, box_inv) blength = jnp.linalg.norm(dr) return (blength - b0) * FSCALE_BOND - - + @jit_condition(static_argnums=()) @partial(vmap, in_axes=(0, None, 0), out_axes=(0)) def _calc_angle_features(idx, pos, cos_a0): @@ -420,7 +448,7 @@ def _calc_angle_features(idx, pos, cos_a0): n_ik = jnp.linalg.norm(r_ik) cos_a = jnp.dot(r_ij, r_ik) / n_ij / n_ik return (cos_a - cos_a0) * FSCALE_ANGLE - + @jit_condition(static_argnums=()) @partial(vmap, in_axes=(0, None), out_axes=(0)) def _calc_dihed_features(idx, pos): @@ -437,18 +465,17 @@ def _calc_dihed_features(idx, pos): norm_n1 = jnp.linalg.norm(n1) norm_n2 = jnp.linalg.norm(n2) return jnp.dot(n1, n2) / norm_n1 / norm_n2 - + fb = _calc_bond_features(self.bonds, positions, self.b0) fa = _calc_angle_features(self.angles, positions, self.cos_a0) fd = _calc_dihed_features(self.diheds, positions) - + return fb, fa, fd self.calc_internal_coords_features = calc_internal_coords_features return - def prepare_subgraph_feature_calc(self): ''' Preparing the feature calculation. @@ -485,67 +512,89 @@ def prepare_subgraph_feature_calc(self): bond_groups = ['center', 'nb_bonds_0', 'nb_bonds_1'] feature_groups = ['bonds', 'angles0', 'angles1', 'diheds'] for kb in bond_groups: - self.feature_atypes[kb] = jnp.concatenate([g.feature_atypes[kb] for g in self.subgraphs]) + self.feature_atypes[kb] = jnp.concatenate( + [g.feature_atypes[kb] for g in self.subgraphs]) self.feature_indices[kb] = {} for kf in feature_groups: - self.feature_indices[kb][kf] = jnp.concatenate([g.feature_indices[kb][kf] for g in self.subgraphs]) + self.feature_indices[kb][kf] = jnp.concatenate( + [g.feature_indices[kb][kf] for g in self.subgraphs]) self.weights = jnp.concatenate([g.weights for g in self.subgraphs]) if self.nn == 1: self.nb_connect = {} for kb in ['nb_bonds_0', 'nb_bonds_1']: - self.nb_connect[kb] = jnp.concatenate([jnp.tile(g.nb_connect[kb], (g.n_sym_perm, 1)) for g in self.subgraphs]) - self.map_subgraph_perm = jnp.concatenate([jnp.full((self.subgraphs[ig].n_sym_perm), ig, dtype=int) for ig in range(self.n_subgraphs)]) + self.nb_connect[kb] = jnp.concatenate([ + jnp.tile(g.nb_connect[kb], (g.n_sym_perm, 1)) + for g in self.subgraphs + ]) + self.map_subgraph_perm = jnp.concatenate([ + jnp.full((self.subgraphs[ig].n_sym_perm), ig, dtype=int) + for ig in range(self.n_subgraphs) + ]) # concatenate bond groups if self.nn == 0: self.feature_atypes = self.feature_atypes['center'] elif self.nn == 1: - self.feature_atypes = jnp.concatenate([self.feature_atypes['center'], - self.feature_atypes['nb_bonds_0'], - self.feature_atypes['nb_bonds_1']], axis=1) + self.feature_atypes = jnp.concatenate([ + self.feature_atypes['center'], + self.feature_atypes['nb_bonds_0'], + self.feature_atypes['nb_bonds_1'] + ], + axis=1) feature_indices = {} for kf in feature_groups: if self.nn == 0: feature_indices[kf] = self.feature_indices['center'][kf] elif self.nn == 1: - feature_indices[kf] = jnp.concatenate([self.feature_indices['center'][kf], - self.feature_indices['nb_bonds_0'][kf], - self.feature_indices['nb_bonds_1'][kf]], axis=1) + feature_indices[kf] = jnp.concatenate([ + self.feature_indices['center'][kf], + self.feature_indices['nb_bonds_0'][kf], + self.feature_indices['nb_bonds_1'][kf] + ], + axis=1) self.feature_indices = feature_indices if self.nn == 1: - self.nb_connect = jnp.concatenate([self.nb_connect['nb_bonds_0'], self.nb_connect['nb_bonds_1']], axis=1) + self.nb_connect = jnp.concatenate( + [self.nb_connect['nb_bonds_0'], self.nb_connect['nb_bonds_1']], + axis=1) # set up the feature calculation function @partial(vmap, in_axes=(None, None, None, 0, 0, 0, 0, 0), out_axes=(0)) @partial(vmap, in_axes=(None, None, None, 0, 0, 0, 0, 0), out_axes=(0)) @jit_condition(static_argnums=()) - def _get_features(fb, fa, fd, f_atypes, indices_bonds, indices_angles0, indices_angles1, indices_diheds): - f_bonds = distribute_scalar(fb, indices_bonds) * jnp.heaviside(indices_bonds, 1) - f_angles0 = distribute_scalar(fa, indices_angles0) * jnp.heaviside(indices_angles0, 1) - f_angles1 = distribute_scalar(fa, indices_angles1) * jnp.heaviside(indices_angles1, 1) - f_diheds = distribute_scalar(fd, indices_diheds) * jnp.heaviside(indices_diheds, 1) - return jnp.concatenate([f_atypes, f_bonds, f_angles0, f_angles1, f_diheds]) + def _get_features(fb, fa, fd, f_atypes, indices_bonds, indices_angles0, + indices_angles1, indices_diheds): + f_bonds = distribute_scalar(fb, indices_bonds) * jnp.heaviside( + indices_bonds, 1) + f_angles0 = distribute_scalar(fa, indices_angles0) * jnp.heaviside( + indices_angles0, 1) + f_angles1 = distribute_scalar(fa, indices_angles1) * jnp.heaviside( + indices_angles1, 1) + f_diheds = distribute_scalar(fd, indices_diheds) * jnp.heaviside( + indices_diheds, 1) + return jnp.concatenate( + [f_atypes, f_bonds, f_angles0, f_angles1, f_diheds]) + @jit_condition(static_argnums=()) def calc_subgraph_features(positions, box): fb, fa, fd = self.calc_internal_coords_features(positions, box) return _get_features(fb, fa, fd, self.feature_atypes, - self.feature_indices['bonds'], - self.feature_indices['angles0'], - self.feature_indices['angles1'], - self.feature_indices['diheds']) + self.feature_indices['bonds'], + self.feature_indices['angles0'], + self.feature_indices['angles1'], + self.feature_indices['diheds']) + self.calc_subgraph_features = calc_subgraph_features return - @jit_condition(static_argnums=()) def calc_subgraph_features(positions, box): fb, fa, fd = self.calc_internal_coords_features(positions, box) - return self.get_features(fb, fa, fd, self.feature_atypes, - self.feature_indices['bonds'], - self.feature_indices['angles0'], - self.feature_indices['angles1'], - self.feature_indices['diheds']) - + return self.get_features(fb, fa, fd, self.feature_atypes, + self.feature_indices['bonds'], + self.feature_indices['angles0'], + self.feature_indices['angles1'], + self.feature_indices['diheds']) def write_xyz(self, file=None): ''' @@ -559,7 +608,9 @@ def write_xyz(self, file=None): print('generated by the write_xyz function in TopGraph', file=ofile) for i in range(self.n_atoms): r = self.positions[i] - print('%3s%15.8f%15.8f%15.8f'%(self.list_atom_elems[i], r[0], r[1], r[2]), file=ofile) + print('%3s%15.8f%15.8f%15.8f' % + (self.list_atom_elems[i], r[0], r[1], r[2]), + file=ofile) if file is not None: ofile.close() @@ -576,7 +627,8 @@ def __init__(self, graph, i_center, nn, type_center='bond'): self.bonds = [] self.positions = [] self.valences = [] - self.map_sub2parent = [] # this maps the index in the subgraph to the index in the parent graph + self.map_sub2parent = [ + ] # this maps the index in the subgraph to the index in the parent graph self.map_parent2sub = {} self.parent = graph self.box = graph.box @@ -601,7 +653,7 @@ def __init__(self, graph, i_center, nn, type_center='bond'): self.bonds.append(np.array([0, 1])) self.n_atoms = n_atoms - for n in range(nn+1): + for n in range(nn + 1): self.add_neighbors() self._build_connectivity() @@ -611,7 +663,6 @@ def __init__(self, graph, i_center, nn, type_center='bond'): return - # search one more layer of neighbours def add_neighbors(self): atoms_in_subgraph = list(self.map_parent2sub.keys()) @@ -630,8 +681,7 @@ def add_neighbors(self): self.bonds.append(np.sort(bond)) n_atoms += 1 self.n_atoms = n_atoms - return - + return def get_canonical_orders_wt_permutation_grps(self): ''' @@ -665,7 +715,7 @@ def permute_using_atypes(indices, atypes): sym_classes = {} permutation_grps = [] for t in set_atypes: - sym_classes[t] = np.where(atypes==t)[0] + sym_classes[t] = np.where(atypes == t)[0] permutation_grps.append(indices[sym_classes[t]]) # permute, create index orders indices_permutations = [] @@ -677,13 +727,14 @@ def permute_using_atypes(indices, atypes): for p in product(*seg_permutations): pfull.append(np.concatenate(p)) return np.array(pfull) + # go through the queue, and grow each sequence (order) by one # more layer of atom def extend_orders(orders): n_order = len(orders) # do a loop over all existing sequences for i_order in range(n_order): - order = orders.pop(0) + order = orders.pop(0) seg_permutations = [] for i in order: js = np.where(self.connectivity[i])[0] @@ -701,7 +752,7 @@ def extend_orders(orders): # starting from the two atoms in the central bond, grow two layers # should have all the atoms included - for i in range(self.nn+1): + for i in range(self.nn + 1): orders = extend_orders(orders) canonical_orders = np.array(orders) maps_canonical_orders = [] @@ -711,13 +762,12 @@ def extend_orders(orders): map_order[i] = ii maps_canonical_orders.append(map_order) maps_canonical_orders = np.array(maps_canonical_orders) - # all the possible canonical orders, and the corresponding index mapping + # all the possible canonical orders, and the corresponding index mapping self.canonical_orders = canonical_orders self.maps_canonical_orders = maps_canonical_orders self.n_permutations = len(canonical_orders) return - # the feature that represents the typification info def prepare_bond_feature_atypes(self, bond, map_order): ''' @@ -741,32 +791,34 @@ def prepare_bond_feature_atypes(self, bond, map_order): fi[ATYPE_INDEX[elem_i]] = 1 fj[ATYPE_INDEX[elem_j]] = 1 # neighbour atoms - indices_n0 = np.array(np.where(self.connectivity[i]==1)[0]) - indices_n1 = np.array(np.where(self.connectivity[j]==1)[0]) - indices_n0 = indices_n0[indices_n0!=j] - indices_n1 = indices_n1[indices_n1!=i] + indices_n0 = np.array(np.where(self.connectivity[i] == 1)[0]) + indices_n1 = np.array(np.where(self.connectivity[j] == 1)[0]) + indices_n0 = indices_n0[indices_n0 != j] + indices_n1 = indices_n1[indices_n1 != i] # sort with canonical order indices_n0 = sort_by_order(indices_n0, map_order) indices_n1 = sort_by_order(indices_n1, map_order) nn0 = len(indices_n0) nn1 = len(indices_n1) # features of the neighbour atom types - f_n0 = np.zeros(N_ATYPES*(MAX_VALENCE-1)) - f_n1 = np.zeros(N_ATYPES*(MAX_VALENCE-1)) + f_n0 = np.zeros(N_ATYPES * (MAX_VALENCE - 1)) + f_n1 = np.zeros(N_ATYPES * (MAX_VALENCE - 1)) for ii, i in enumerate(indices_n0): tmp = np.zeros(N_ATYPES) elem = self.list_atom_elems[i] tmp[ATYPE_INDEX[elem]] = 1 - f_n0[ii*N_ATYPES:ii*N_ATYPES+N_ATYPES] = tmp + f_n0[ii * N_ATYPES:ii * N_ATYPES + N_ATYPES] = tmp for ii, i in enumerate(indices_n1): tmp = np.zeros(N_ATYPES) elem = self.list_atom_elems[i] tmp[ATYPE_INDEX[elem]] = 1 - f_n1[ii*N_ATYPES:ii*N_ATYPES+N_ATYPES] = tmp + f_n1[ii * N_ATYPES:ii * N_ATYPES + N_ATYPES] = tmp return np.array(np.concatenate((fi, fj, f_n0, f_n1))) - - def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): + def prepare_bond_feature_calc_indices(self, + bond, + map_order, + verbose=False): ''' Given a bond, and a particular order of the atoms in the graph, prepare its geometric feature calculations. @@ -788,17 +840,17 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices_atoms_center = np.array(bond) indices_atoms_center = sort_by_order(indices_atoms_center, map_order) i, j = indices_atoms_center - indices_n0 = np.array(np.where(self.connectivity[i]==1)[0]) - indices_n1 = np.array(np.where(self.connectivity[j]==1)[0]) - indices_n0 = indices_n0[indices_n0!=j] - indices_n1 = indices_n1[indices_n1!=i] + indices_n0 = np.array(np.where(self.connectivity[i] == 1)[0]) + indices_n1 = np.array(np.where(self.connectivity[j] == 1)[0]) + indices_n0 = indices_n0[indices_n0 != j] + indices_n1 = indices_n1[indices_n1 != i] indices_n0 = sort_by_order(indices_n0, map_order) indices_n1 = sort_by_order(indices_n1, map_order) nn0 = len(indices_n0) nn1 = len(indices_n1) # padding neighbours - indices_atoms_n0 = -np.ones(MAX_VALENCE-1, dtype=int) - indices_atoms_n1 = -np.ones(MAX_VALENCE-1, dtype=int) + indices_atoms_n0 = -np.ones(MAX_VALENCE - 1, dtype=int) + indices_atoms_n1 = -np.ones(MAX_VALENCE - 1, dtype=int) indices_atoms_n0[:nn0] = indices_n0 indices_atoms_n1[:nn1] = indices_n1 @@ -814,7 +866,9 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices['bonds'] = [] for b in indices_bonds: p = np.array([self.map_sub2parent[i] for i in b]) - match = np.where(np.all(G.bonds == p, axis=1) + np.all(G.bonds == p[::-1], axis=1))[0] + match = np.where( + np.all(G.bonds == p, axis=1) + + np.all(G.bonds == p[::-1], axis=1))[0] if len(match) == 0: indices['bonds'].append(-1) else: @@ -825,7 +879,7 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices_angles_0 = [] set_0 = np.array([indices_atoms_center[1]] + list(indices_atoms_n0)) for ii, i in enumerate(set_0): - for jj in range(ii+1, len(set_0)): + for jj in range(ii + 1, len(set_0)): j = set_0[jj] angle = [i, indices_atoms_center[0], j] indices_angles_0.append(angle) @@ -833,7 +887,7 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices_angles_1 = [] set_1 = np.array([indices_atoms_center[0]] + list(indices_atoms_n1)) for ii, i in enumerate(set_1): - for jj in range(ii+1, len(set_1)): + for jj in range(ii + 1, len(set_1)): j = set_1[jj] angle = [i, indices_atoms_center[1], j] indices_angles_1.append(angle) @@ -843,14 +897,18 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices['angles1'] = [] for a in indices_angles_0: p = np.array([self.map_sub2parent[i] for i in a]) - match = np.where(np.all(G.angles == p, axis=1) + np.all(G.angles == p[::-1], axis=1))[0] + match = np.where( + np.all(G.angles == p, axis=1) + + np.all(G.angles == p[::-1], axis=1))[0] if len(match) == 0: indices['angles0'].append(-1) else: indices['angles0'].append(match[0]) for a in indices_angles_1: p = np.array([self.map_sub2parent[i] for i in a]) - match = np.where(np.all(G.angles == p, axis=1) + np.all(G.angles == p[::-1], axis=1))[0] + match = np.where( + np.all(G.angles == p, axis=1) + + np.all(G.angles == p[::-1], axis=1))[0] if len(match) == 0: indices['angles1'].append(-1) else: @@ -862,12 +920,15 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices_diheds = [] for i in indices_atoms_n0: for j in indices_atoms_n1: - indices_diheds.append([i, indices_atoms_center[0], indices_atoms_center[1], j]) + indices_diheds.append( + [i, indices_atoms_center[0], indices_atoms_center[1], j]) indices_diheds = np.array(indices_diheds) indices['diheds'] = [] for d in indices_diheds: p = np.array([self.map_sub2parent[i] for i in d]) - match = np.where(np.all(G.diheds == p, axis=1) + np.all(G.diheds == p[::-1], axis=1))[0] + match = np.where( + np.all(G.diheds == p, axis=1) + + np.all(G.diheds == p[::-1], axis=1))[0] if len(match) == 0: indices['diheds'].append(-1) else: @@ -877,7 +938,6 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): # number of features to describe a bond # self.n_bond_features = np.sum([len(indices[k]) for k in indices.keys()]) + 8*N_ATYPES return indices - def prepare_graph_feature_calc(self): ''' @@ -924,7 +984,7 @@ def prepare_graph_feature_calc(self): self.n_bond_features_geom = DIM_BOND_FEATURES_GEOM_TOT self.n_bond_features = self.n_bond_features_atypes + self.n_bond_features_geom # assume the first bond is always the central bond - center_bond = self.bonds[0] # should always be (0, 1) + center_bond = self.bonds[0] # should always be (0, 1) i, j = center_bond if self.nn == 1: # neighboring bonds @@ -947,33 +1007,39 @@ def prepare_graph_feature_calc(self): # for different canonical orders, get the atype features and the internal coordinate feature indices for map_order in self.maps_canonical_orders: - feature_indices['center'].append(self.prepare_bond_feature_calc_indices(center_bond, map_order)) - feature_atypes['center'].append(self.prepare_bond_feature_atypes(center_bond, map_order)) + feature_indices['center'].append( + self.prepare_bond_feature_calc_indices(center_bond, map_order)) + feature_atypes['center'].append( + self.prepare_bond_feature_atypes(center_bond, map_order)) if self.nn == 1: tmp = [] tmp1 = [] for b in nb_bonds_0: - tmp.append(self.prepare_bond_feature_calc_indices(b, map_order)) + tmp.append( + self.prepare_bond_feature_calc_indices(b, map_order)) tmp1.append(self.prepare_bond_feature_atypes(b, map_order)) feature_indices['nb_bonds_0'].append(tmp) feature_atypes['nb_bonds_0'].append(tmp1) tmp = [] tmp1 = [] for b in nb_bonds_1: - tmp.append(self.prepare_bond_feature_calc_indices(b, map_order)) + tmp.append( + self.prepare_bond_feature_calc_indices(b, map_order)) tmp1.append(self.prepare_bond_feature_atypes(b, map_order)) feature_indices['nb_bonds_1'].append(tmp) feature_atypes['nb_bonds_1'].append(tmp1) feature_atypes['center'] = np.array(feature_atypes['center']) if self.nn == 1: - feature_atypes['nb_bonds_0'] = np.array(feature_atypes['nb_bonds_0']) - feature_atypes['nb_bonds_1'] = np.array(feature_atypes['nb_bonds_1']) + feature_atypes['nb_bonds_0'] = np.array( + feature_atypes['nb_bonds_0']) + feature_atypes['nb_bonds_1'] = np.array( + feature_atypes['nb_bonds_1']) weights = np.ones(self.n_permutations) / self.n_permutations # merge the equivalent permutations indices_permutations = list(range(self.n_permutations)) - self.feature_indices = {'center':[]} - self.feature_atypes = {'center':[]} + self.feature_indices = {'center': []} + self.feature_atypes = {'center': []} if self.nn == 1: self.feature_indices['nb_bonds_0'] = [] self.feature_indices['nb_bonds_1'] = [] @@ -983,17 +1049,23 @@ def prepare_graph_feature_calc(self): flags = [True for ip in indices_permutations] for ip in indices_permutations: # this permutation is already merged - if not flags[ip] : + if not flags[ip]: continue # not merged yet else: - self.feature_indices['center'].append(feature_indices['center'][ip]) - self.feature_atypes['center'].append(feature_atypes['center'][ip]) + self.feature_indices['center'].append( + feature_indices['center'][ip]) + self.feature_atypes['center'].append( + feature_atypes['center'][ip]) if self.nn == 1: - self.feature_indices['nb_bonds_0'].append(feature_indices['nb_bonds_0'][ip]) - self.feature_indices['nb_bonds_1'].append(feature_indices['nb_bonds_1'][ip]) - self.feature_atypes['nb_bonds_0'].append(feature_atypes['nb_bonds_0'][ip]) - self.feature_atypes['nb_bonds_1'].append(feature_atypes['nb_bonds_1'][ip]) + self.feature_indices['nb_bonds_0'].append( + feature_indices['nb_bonds_0'][ip]) + self.feature_indices['nb_bonds_1'].append( + feature_indices['nb_bonds_1'][ip]) + self.feature_atypes['nb_bonds_0'].append( + feature_atypes['nb_bonds_0'][ip]) + self.feature_atypes['nb_bonds_1'].append( + feature_atypes['nb_bonds_1'][ip]) # calcualte permuataion symemetry multiplicity n = 1 # for jp in range(ip+1, self.n_permutations): @@ -1005,16 +1077,19 @@ def prepare_graph_feature_calc(self): # np.all(feature_atypes['nb_bonds_1'][ip] == feature_atypes['nb_bonds_1'][jp]): # flags[jp] = False # n += 1 - self.weights.append(n/self.n_permutations) + self.weights.append(n / self.n_permutations) # number of permutationally unique orders self.n_sym_perm = len(self.weights) self.weights = jnp.array(self.weights) - # rearrange feature_indices, make it more tensor-like .... for ip in range(self.n_sym_perm): - self.feature_indices['center'][ip] = [self.feature_indices['center'][ip]] - self.feature_atypes['center'][ip] = [self.feature_atypes['center'][ip]] + self.feature_indices['center'][ip] = [ + self.feature_indices['center'][ip] + ] + self.feature_atypes['center'][ip] = [ + self.feature_atypes['center'][ip] + ] # new tensor-like feature_atypes and feature_indices feature_indices = {} feature_atypes = {} @@ -1023,26 +1098,33 @@ def prepare_graph_feature_calc(self): elif self.nn == 1: keys = ['center', 'nb_bonds_0', 'nb_bonds_1'] self.nb_connect = {} - self.nb_connect['nb_bonds_0'] = np.zeros(MAX_VALENCE-1) - self.nb_connect['nb_bonds_1'] = np.zeros(MAX_VALENCE-1) + self.nb_connect['nb_bonds_0'] = np.zeros(MAX_VALENCE - 1) + self.nb_connect['nb_bonds_1'] = np.zeros(MAX_VALENCE - 1) nb_list = { - 'center': 1, - 'nb_bonds_0': MAX_VALENCE - 1, - 'nb_bonds_1': MAX_VALENCE - 1 - } + 'center': 1, + 'nb_bonds_0': MAX_VALENCE - 1, + 'nb_bonds_1': MAX_VALENCE - 1 + } for kb in keys: # deal with the atype features - feature_atypes[kb] = np.zeros((self.n_sym_perm, nb_list[kb], DIM_BOND_FEATURES_ATYPES)) + feature_atypes[kb] = np.zeros( + (self.n_sym_perm, nb_list[kb], DIM_BOND_FEATURES_ATYPES)) nb = len(self.feature_atypes[kb][0]) if nb > 0: - feature_atypes[kb][:, 0:nb, :] = np.array(np.array(self.feature_atypes[kb])) + feature_atypes[kb][:, 0:nb, :] = np.array( + np.array(self.feature_atypes[kb])) feature_atypes[kb] = jnp.array(feature_atypes[kb]) # deal with geometric feature indices feature_indices[kb] = {} for kf in ['bonds', 'angles0', 'angles1', 'diheds']: - feature_indices[kb][kf] = -np.ones((self.n_sym_perm, nb_list[kb], DIM_BOND_FEATURES_GEOM[kf]), dtype=int) + feature_indices[kb][kf] = -np.ones( + (self.n_sym_perm, nb_list[kb], DIM_BOND_FEATURES_GEOM[kf]), + dtype=int) if nb > 0: - feature_indices[kb][kf][:, 0:nb, :] = np.array([[self.feature_indices[kb][ip][ib][kf][:] for ib in range(nb)] for ip in range(self.n_sym_perm)]) + feature_indices[kb][kf][:, 0:nb, :] = np.array([[ + self.feature_indices[kb][ip][ib][kf][:] + for ib in range(nb) + ] for ip in range(self.n_sym_perm)]) if self.nn == 1: if kb in self.nb_connect.keys(): if nb > 0: @@ -1057,19 +1139,18 @@ def prepare_graph_feature_calc(self): # self.nb_connectivity['nb_bonds_1'] = jnp.zeros(MAX_VALENCE-1) return - # def calc_subgraph_features(self): # self.calc_internal_coords_features() # for g in self.subgraphs - # flag = False - # for p in permutations([0, 1, 2, 3]): - # j, k, l, m = neighbors[list(p)] - # labels = np.array(self.atom_types)[[j, k, l, m]] - # # find a chiral label case - # if labels[0] == labels[1] and labels[0] != labels[2] and labels[0] != labels[3] and labels[2] != labels[3]: - # flag = True - # break + # flag = False + # for p in permutations([0, 1, 2, 3]): + # j, k, l, m = neighbors[list(p)] + # labels = np.array(self.atom_types)[[j, k, l, m]] + # # find a chiral label case + # if labels[0] == labels[1] and labels[0] != labels[2] and labels[0] != labels[3] and labels[2] != labels[3]: + # flag = True + # break def sort_by_order(ilist, map_order): @@ -1088,10 +1169,17 @@ def sort_by_order(ilist, map_order): ''' return np.array(ilist)[np.argsort([map_order[i] for i in ilist])] - + def from_pdb(pdb): ''' - This is the old version using mda + Build the TopGraph object from a pdb file. + The pdb file has to contain all bonds within the file + This function currently relies on MDAnalysis + + Parameters + ---------- + pdb: string + the input pdb file name ''' u = mda.Universe(pdb) list_atom_elems = np.array(u.atoms.types) @@ -1130,7 +1218,7 @@ def validation(): if G.map_subgraph_perm[ip] == ig: fs = features[ip, kb, :] for f in fs.flatten(): - print('%15.8f'%f) + print('%15.8f' % f) print(G.nb_connect[ip]) break diff --git a/examples/sgnn/run.py b/examples/sgnn/run.py index 2165b24c7..c65483223 100755 --- a/examples/sgnn/run.py +++ b/examples/sgnn/run.py @@ -5,7 +5,7 @@ import jax.lax as lax from jax import vmap, value_and_grad import dmff -from dmff.sgnn.gnn import MolGNN +from dmff.sgnn.gnn import MolGNNForce from dmff.utils import jit_condition from dmff.sgnn.graph import MAX_VALENCE from dmff.sgnn.graph import TopGraph, from_pdb @@ -18,7 +18,7 @@ if __name__ == '__main__': # params = load_params('benchmark/model1.pickle') G = from_pdb('peg4.pdb') - model = MolGNN(G, nn=1) + model = MolGNNForce(G, nn=1) model.load_params('model1.pickle') E = model.forward(G.positions, G.box, model.params) diff --git a/examples/sgnn/test.py b/examples/sgnn/test.py index 5b190c9d3..faca89b2b 100755 --- a/examples/sgnn/test.py +++ b/examples/sgnn/test.py @@ -6,7 +6,7 @@ import numpy as np import dmff from dmff.utils import jit_condition -from dmff.sgnn.gnn import MolGNN +from dmff.sgnn.gnn import MolGNNForce from dmff.sgnn.graph import TopGraph, from_pdb import optax import pickle @@ -40,7 +40,7 @@ def __len__(self): # Graph and model G = from_pdb('peg4.pdb') - model = MolGNN(G, nn=1) + model = MolGNNForce(G, nn=1) model.batch_forward = jax.vmap(model.forward, in_axes=(0, None, None), out_axes=(0)) model.load_params(sys.argv[1]) diff --git a/examples/sgnn/train.py b/examples/sgnn/train.py index d2059dfd0..fd4e784a1 100755 --- a/examples/sgnn/train.py +++ b/examples/sgnn/train.py @@ -6,7 +6,7 @@ import numpy as np import dmff from dmff.utils import jit_condition -from dmff.sgnn.gnn import MolGNN +from dmff.sgnn.gnn import MolGNNForce from dmff.sgnn.graph import TopGraph, from_pdb import optax import pickle @@ -43,7 +43,7 @@ def __len__(self): # Graph and model G = from_pdb('peg4.pdb') - model = MolGNN(G, nn=1) + model = MolGNNForce(G, nn=1) model.batch_forward = jax.vmap(model.forward, in_axes=(0, None, None), out_axes=(0)) if restart is not None: model.load_params(restart) From 0d94a483a2028fcabfbae05e3f0a8964ba1f5cf8 Mon Sep 17 00:00:00 2001 From: crone <2223469329@qq.com> Date: Fri, 10 Jun 2022 22:25:02 +0800 Subject: [PATCH 49/68] add read_input_info in dmff.admp.parse.py to deal with info in pdb and xml (input:pdb,xml output: multipoles/polarizabilities/tholes...) use forcefield.xml instead of other xmls, add read_admp_xml in parser in order to read the new form of xml file change line 795 in pme.py and add distribute_matrix in pairwise.py in order to wrap a jit outside my admp_calculator --- .../.forcefield.xml.swp | Bin 0 -> 12288 bytes .../forcefield.xml | 44 + .../fluctuated_leading_term_waterff/ref_out | 6 + .../fluctuated_leading_term_waterff/run.py | 95 + examples/fluctuated_leading_term_waterff/tmp | 485 +++ .../water1024.pdb | 3075 +++++++++++++++++ .../water_dimer.pdb | 13 + .../waterbox_31ang.pdb | 2994 ++++++++++++++++ 8 files changed, 6712 insertions(+) create mode 100644 examples/fluctuated_leading_term_waterff/.forcefield.xml.swp create mode 100644 examples/fluctuated_leading_term_waterff/forcefield.xml create mode 100644 examples/fluctuated_leading_term_waterff/ref_out create mode 100755 examples/fluctuated_leading_term_waterff/run.py create mode 100644 examples/fluctuated_leading_term_waterff/tmp create mode 100644 examples/fluctuated_leading_term_waterff/water1024.pdb create mode 100644 examples/fluctuated_leading_term_waterff/water_dimer.pdb create mode 100644 examples/fluctuated_leading_term_waterff/waterbox_31ang.pdb diff --git a/examples/fluctuated_leading_term_waterff/.forcefield.xml.swp b/examples/fluctuated_leading_term_waterff/.forcefield.xml.swp new file mode 100644 index 0000000000000000000000000000000000000000..5d3169be47a290c424602b54456567a7a70e3958 GIT binary patch literal 12288 zcmeHNO>g5w7@p-Db{7yxoIsiyxRGQW+p!}h5$%@J9zwf(ZPH8SCX>cmeJ^Zu|gFAn}Yno+jzGaNx3HtUmF)erMk2eV_SotLBh> zxYMO>)h4)}C*_+ zw(^ey)+h{q;zyH^r?pWyA7pbs`7eIylCo*=ST7C9?q^1w0&9PonUj zsdW#nfL4H9Csy5LLWoz5HTvQUA81Xq0$KsBfL1^&pcT*xXa%$aT7mzO0@>sW`55&+ zB5Qs_-mk3OrKxXP0j+>mKr5gX& zzO({b0j+>mKr8U@DNw0&2&Jv{EQx4#I^k`@@|ZyfV}Eu8qr$4N(%>la+XkyzX4A9k z4cnl6k_KTCi-!%@^_XYWI;6E$sZhE(k0x{;ANw)BNJl6B%#S#}KbO)mpYb(9TD2|l zJ-RLNJ-QAdv{hT*?C$MFJbx_Gp{>0n^k=~xu5vOBIw_v{hd~%*r@fxwW(?^qJNo?# z9Q*sqk&TlO)rsPe_5%se#Z`o!cOm6@mm(D|N$V+EFw3jfp`>i*_oOEY4T@$_lW5BF z(CnWzd%dEzyn|}?`>NTKd5B?W&Hb{uOg&Z1Q$;*gWK+d8Rq>|}4m2$0$e_bAe>#*Y zEi(?7m<-2at|1()?mWx_OzYD8-@YRk=j{{GF!QeHEw5rCON$ECO8S2Q^r#gn#*C+#xc*`c)=q?3hH 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a/examples/fluctuated_leading_term_waterff/run.py b/examples/fluctuated_leading_term_waterff/run.py new file mode 100755 index 000000000..130639820 --- /dev/null +++ b/examples/fluctuated_leading_term_waterff/run.py @@ -0,0 +1,95 @@ +#!/usr/bin/env python +import sys +from pathlib import Path +admp_path = Path(__file__).parent.parent.parent +sys.path.append(str(admp_path)) +import numpy as np +import jax.numpy as jnp +from jax import grad, value_and_grad, jit +from jax_md import partition, space +#from dmff.admp.multipole import convert_cart2harm +from dmff.admp.pme import ADMPPmeForce,trim_val_0 +from dmff.admp.disp_pme import ADMPDispPmeForce +from dmff.admp.pairwise import generate_pairwise_interaction, TT_damping_qq_c6_kernel +from dmff.admp.parser import * +from dmff.utils import jit_condition +from dmff.admp.spatial import v_pbc_shift + +#compute the fluctuated leading term using the linear model +@jit_condition(static_argnums=()) +def compute_leading_terms(positions,box): + n_atoms = len(positions) + c0 = jnp.zeros(n_atoms) + c6_list = jnp.zeros(n_atoms) + box_inv = jnp.linalg.inv(box) + O = positions[::3] + H1 = positions[1::3] + H2 = positions[2::3] + ROH1 = H1 - O + ROH2 = H2 - O + ROH1 = v_pbc_shift(ROH1, box, box_inv) + ROH2 = v_pbc_shift(ROH2, box, box_inv) + dROH1 = jnp.linalg.norm(ROH1, axis=1) + dROH2 = jnp.linalg.norm(ROH2, axis=1) + costh = jnp.sum(ROH1 * ROH2, axis=1) / (dROH1 * dROH2) + angle = jnp.arccos(costh)*180/jnp.pi + dipole = -0.016858755+0.002287251*angle + 0.239667591*dROH1 + (-0.070483437)*dROH2 + charge_H = dipole/dROH1 + charge_O=charge_H*(-2) + C6_H = (-2.36066199 + (-0.007049238)*angle + 1.949429648*dROH1+ 2.097120784*dROH2) * 0.529**6 * 2625.5 + C6_O = (-8.641301261 + 0.093247893*angle + 11.90395358*(dROH1+ dROH2)) * 0.529**6 * 2625.5 + C6_H = trim_val_0(C6_H) + c0 = c0.at[::3].set(charge_O) + c0 = c0.at[1::3].set(charge_H) + c0 = c0.at[2::3].set(charge_H) + c6_list = c6_list.at[::3].set(jnp.sqrt(C6_O)) + c6_list = c6_list.at[1::3].set(jnp.sqrt(C6_H)) + c6_list = c6_list.at[2::3].set(jnp.sqrt(C6_H)) + return c0, c6_list + +#compute energy with fluctuated leading terms +def admp_calculator(positions, Q_local, axis_type, axis_indices, box, covalent_map, pol, tholes, c_list, q_list, a_list, b_list, pairs, rc): + c0, c6_list = compute_leading_terms(positions, box) + Q_local = Q_local.at[:,0].set(c0) #set fluctuated charge + c_list = c_list.at[:,0].set(c6_list) #set fluctuated C6 + q_list = c0 + + E1 = pme_force.get_energy(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales) + E2 = disp_pme_force.get_energy(positions, box, pairs, c_list, mScales) + E3 = TT_damping_qq_c6(positions, box, pairs, mScales, a_list, b_list, q_list, c_list[:,0]) + return E1 - E2 + E3 + + +# below is the validation code +if __name__ == '__main__': + pdb = 'water_dimer.pdb' + xml = 'forcefield.xml' + + positions, Q_local, axis_type, axis_indices, box, covalent_map, pol, tholes, c_list, q_list, a_list, b_list \ + = read_input_info(pdb, xml) + + # setting of cutoff and scale factors + rc = 4 + ethresh = 1e-4 + mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) + pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) + dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) + lmax = 2 + pmax = 10 + lpol = True # the polarization will turned on if True + + + pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol, steps_pol=5) + disp_pme_force = ADMPDispPmeForce(box, covalent_map, rc, ethresh, pmax) + TT_damping_qq_c6 = generate_pairwise_interaction(TT_damping_qq_c6_kernel, covalent_map, static_args={}) + + #compute neighbour list + displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) + neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) + nbr = neighbor_list_fn.allocate(positions) + pairs = nbr.idx.T + + tot_force = value_and_grad(admp_calculator,argnums=(0)) + ene, force = tot_force(positions, Q_local, axis_type, axis_indices, box, covalent_map, pol, tholes, c_list, q_list, a_list, b_list, pairs, rc) + print(ene) + print(force) diff --git a/examples/fluctuated_leading_term_waterff/tmp b/examples/fluctuated_leading_term_waterff/tmp new file mode 100644 index 000000000..55a961a36 --- /dev/null +++ b/examples/fluctuated_leading_term_waterff/tmp @@ -0,0 +1,485 @@ +Tracedwith with + primal = DeviceArray([-0.7778535 , 0.38892674, 0.38892674, -0.7754795 , + 0.38773975, 0.38773975], dtype=float32) + tangent = Tracedwith with + pval = (ShapedArray(float32[6]), None) + recipe = JaxprEqnRecipe(eqn_id=, in_tracers=(Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced), out_tracer_refs=[, ], out_avals=[ShapedArray(float32[6]), ShapedArray(float32[6])], primitive=xla_call, params={'device': None, 'backend': None, 'name': 'jvp(compute_leading_terms)', 'donated_invars': (False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False), 'inline': False, 'keep_unused': False, 'call_jaxpr': { lambda ; a:f32[6] b:i32[2,1] c:f32[] d:f32[2] e:f32[2] f:f32[2] g:f32[] h:f32[] + i:f32[] j:f32[2] k:f32[2] l:f32[2] m:f32[2] n:f32[2,3] o:f32[2,3] p:f32[3,3] + q:f32[3,3] r:i32[2,1] s:i32[2,1] t:f32[3,3] u:f32[3,3] v:i32[2,1] w:f32[2] x:f32[2] + y:f32[2,3] z:f32[2] ba:f32[2,3] bb:f32[] bc:f32[] bd:i32[2,1] be:i32[2,1] bf:f32[6] + bg:i32[2,1] bh:f32[2] bi:f32[] bj:f32[] bk:f32[] bl:f32[] bm:i32[2,1] bn:f32[2] + bo:i32[2] bp:f32[2] bq:bool[2] br:f32[2] bs:f32[] bt:f32[] bu:f32[] bv:f32[] + bw:f32[] bx:i32[2,1] by:f32[2] bz:f32[6,3]. let + ca:f32[2,3] = gather[ + dimension_numbers=GatherDimensionNumbers(offset_dims=(1,), collapsed_slice_dims=(0,), start_index_map=(0,)) + fill_value=None + indices_are_sorted=True + mode=GatherScatterMode.PROMISE_IN_BOUNDS + slice_sizes=(1, 3) + unique_indices=True + ] bz r + cb:f32[2,3] = broadcast_in_dim[broadcast_dimensions=(0, 1) shape=(2, 3)] ca + cc:f32[2,3] = gather[ + dimension_numbers=GatherDimensionNumbers(offset_dims=(1,), collapsed_slice_dims=(0,), start_index_map=(0,)) + fill_value=None + indices_are_sorted=True + mode=GatherScatterMode.PROMISE_IN_BOUNDS + slice_sizes=(1, 3) + unique_indices=True + ] bz s + cd:f32[2,3] = broadcast_in_dim[broadcast_dimensions=(0, 1) shape=(2, 3)] cc + ce:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; cf:f32[2,3] cg:f32[2,3]. let + ch:f32[2,3] = sub cf cg + in (ch,) } + name=jvp() + ] cb cd + ci:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; cj:f32[3,3] ck:f32[3,3] cl:f32[2,3]. let + cm:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; cn:f32[3,3] co:f32[2,3]. let + cp:f32[2,3] = dot_general[ + dimension_numbers=(((1,), (0,)), ((), ())) + precision=None + preferred_element_type=None + ] co cn + in (cp,) } + name=jvp(vmap(dot)) + ] ck cl + cq:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; cr:f32[2,3]. let in (cr,) } + name=jvp(vmap()) + ] cm + cs:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; ct:f32[3,3] cu:f32[2,3]. let + cv:f32[2,3] = dot_general[ + dimension_numbers=(((1,), (0,)), ((), ())) + precision=None + preferred_element_type=None + ] cu ct + in (cv,) } + name=jvp(vmap(dot)) + ] cj cq + in (cs,) } + name=jvp(vmap(pbc_shift)) + ] p q ce + cw:f32[2,3] = gather[ + dimension_numbers=GatherDimensionNumbers(offset_dims=(1,), collapsed_slice_dims=(0,), start_index_map=(0,)) + fill_value=None + indices_are_sorted=True + mode=GatherScatterMode.PROMISE_IN_BOUNDS + slice_sizes=(1, 3) + unique_indices=True + ] bz v + cx:f32[2,3] = broadcast_in_dim[broadcast_dimensions=(0, 1) shape=(2, 3)] cw + cy:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; cz:f32[2,3] da:f32[2,3]. let + db:f32[2,3] = sub cz da + in (db,) } + name=jvp() + ] cx cd + dc:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; dd:f32[3,3] de:f32[3,3] df:f32[2,3]. let + dg:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; dh:f32[3,3] di:f32[2,3]. let + dj:f32[2,3] = dot_general[ + dimension_numbers=(((1,), (0,)), ((), ())) + precision=None + preferred_element_type=None + ] di dh + in (dj,) } + name=jvp(vmap(dot)) + ] de df + dk:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; dl:f32[2,3]. let in (dl,) } + name=jvp(vmap()) + ] dg + dm:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; dn:f32[3,3] do:f32[2,3]. let + dp:f32[2,3] = dot_general[ + dimension_numbers=(((1,), (0,)), ((), ())) + precision=None + preferred_element_type=None + ] do dn + in (dp,) } + name=jvp(vmap(dot)) + ] dd dk + in (dm,) } + name=jvp(vmap(pbc_shift)) + ] t u cy + dq:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; dr:f32[2,3] ds:f32[2,3] dt:f32[2,3] du:f32[2,3]. let + dv:f32[2,3] = mul dt dr + dw:f32[2,3] = mul ds du + dx:f32[2,3] = add_any dv dw + in (dx,) } + name=jvp(fn) + ] n o ci dc + dy:f32[2] = xla_call[ + call_jaxpr={ lambda ; dz:f32[2,3]. let + ea:f32[2] = reduce_sum[axes=(1,)] dz + in (ea,) } + name=jvp(_reduce_sum) + ] dq + eb:f32[2] = xla_call[ + call_jaxpr={ lambda ; ec:f32[2] ed:f32[2,3] ee:f32[2,3]. let + ef:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; eg:f32[2,3]. let in (eg,) } + name=jvp(conjugate) + ] ee + eh:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; ei:f32[2,3] ej:f32[2,3] ek:f32[2,3] el:f32[2,3]. let + em:f32[2,3] = mul ek ei + en:f32[2,3] = mul ej el + eo:f32[2,3] = add_any em en + in (eo,) } + name=jvp(fn) + ] ed ed ee ef + ep:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; eq:f32[2,3]. let in (eq,) } + name=jvp(real) + ] eh + er:f32[2] = xla_call[ + call_jaxpr={ lambda ; es:f32[2,3]. let + et:f32[2] = reduce_sum[axes=(1,)] es + in (et,) } + name=jvp(_reduce_sum) + ] ep + eu:f32[2] = xla_call[ + call_jaxpr={ lambda ; ev:f32[2] ew:f32[2]. let + ex:f32[2] = mul ew ev + in (ex,) } + name=jvp() + ] ec er + in (eu,) } + name=jvp(norm) + ] x y ci + ey:f32[2] = xla_call[ + call_jaxpr={ lambda ; ez:f32[2] fa:f32[2,3] fb:f32[2,3]. let + fc:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; fd:f32[2,3]. let in (fd,) } + name=jvp(conjugate) + ] fb + fe:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; ff:f32[2,3] fg:f32[2,3] fh:f32[2,3] fi:f32[2,3]. let + fj:f32[2,3] = mul fh ff + fk:f32[2,3] = mul fg fi + fl:f32[2,3] = add_any fj fk + in (fl,) } + name=jvp(fn) + ] fa fa fb fc + fm:f32[2,3] = xla_call[ + call_jaxpr={ lambda ; fn:f32[2,3]. let in (fn,) } + name=jvp(real) + ] fe + fo:f32[2] = xla_call[ + call_jaxpr={ lambda ; fp:f32[2,3]. let + fq:f32[2] = reduce_sum[axes=(1,)] fp + in (fq,) } + name=jvp(_reduce_sum) + ] fm + fr:f32[2] = xla_call[ + call_jaxpr={ lambda ; fs:f32[2] ft:f32[2]. let + fu:f32[2] = mul ft fs + in (fu,) } + name=jvp() + ] ez fo + in (fr,) } + name=jvp(norm) + ] z ba dc + fv:f32[2] = xla_call[ + call_jaxpr={ lambda ; fw:f32[2] fx:f32[2] fy:f32[2] fz:f32[2]. let + ga:f32[2] = mul fy fw + gb:f32[2] = mul fx fz + gc:f32[2] = add_any ga gb + in (gc,) } + name=jvp(fn) + ] w d eb ey + gd:f32[2] = xla_call[ + call_jaxpr={ lambda ; ge:f32[2] gf:f32[2] gg:f32[2] gh:f32[2] gi:f32[2]. let + gj:f32[2] = div gh ge + gk:f32[2] = neg gi + gl:f32[2] = mul gk gf + gm:f32[2] = mul gl gg + gn:f32[2] = add_any gj gm + in (gn,) } + name=jvp(true_divide) + ] k l m dy fv + go:f32[2] = xla_call[ + call_jaxpr={ lambda ; gp:f32[2] gq:f32[2]. let + gr:f32[2] = mul gq gp + in (gr,) } + name=jvp() + ] j gd + gs:f32[2] = xla_call[ + call_jaxpr={ lambda ; gt:f32[] gu:f32[2]. let + gv:f32[2] = mul gu gt + in (gv,) } + name=jvp(fn) + ] i go + gw:f32[2] = xla_call[ + call_jaxpr={ lambda ; gx:f32[] gy:f32[2]. let + gz:f32[2] = div gy gx + in (gz,) } + name=jvp(true_divide) + ] h gs + ha:f32[2] = xla_call[ + call_jaxpr={ lambda ; hb:f32[] hc:f32[2]. let + hd:f32[2] = mul hc hb + in (hd,) } + name=jvp(fn) + ] g gw + he:f32[2] = xla_call[ + call_jaxpr={ lambda ; hf:f32[2]. let in (hf,) } + name=jvp(fn) + ] ha + hg:f32[2] = xla_call[ + call_jaxpr={ lambda ; hh:f32[] hi:f32[2]. let + hj:f32[2] = mul hi hh + in (hj,) } + name=jvp(fn) + ] bb eb + hk:f32[2] = xla_call[ + call_jaxpr={ lambda ; hl:f32[2] hm:f32[2]. let + hn:f32[2] = add hl hm + in (hn,) } + name=jvp(fn) + ] he hg + ho:f32[2] = xla_call[ + call_jaxpr={ lambda ; hp:f32[] hq:f32[2]. let + hr:f32[2] = mul hq hp + in (hr,) } + name=jvp(fn) + ] bc ey + hs:f32[2] = xla_call[ + call_jaxpr={ lambda ; ht:f32[2] hu:f32[2]. let + hv:f32[2] = add ht hu + in (hv,) } + name=jvp(fn) + ] hk ho + hw:f32[2] = xla_call[ + call_jaxpr={ lambda ; hx:f32[2] hy:f32[2] hz:f32[2] ia:f32[2] ib:f32[2]. let + ic:f32[2] = div ia hx + id:f32[2] = neg ib + ie:f32[2] = mul id hy + if:f32[2] = mul ie hz + ig:f32[2] = add_any ic if + in (ig,) } + name=jvp(true_divide) + ] d e f hs eb + ih:f32[2] = xla_call[ + call_jaxpr={ lambda ; ii:f32[] ij:f32[2]. let + ik:f32[2] = mul ij ii + in (ik,) } + name=jvp(fn) + ] c hw + il:f32[2] = xla_call[ + call_jaxpr={ lambda ; im:f32[2]. let in (im,) } + name=jvp(_squeeze) + ] ih + in:f32[6] = scatter[ + dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) + indices_are_sorted=True + mode=GatherScatterMode.FILL_OR_DROP + unique_indices=True + update_consts=() + update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } + ] a b il + iq:f32[2] = xla_call[ + call_jaxpr={ lambda ; ir:f32[2]. let in (ir,) } + name=jvp(_squeeze) + ] hw + is:f32[6] = scatter[ + dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) + indices_are_sorted=True + mode=GatherScatterMode.FILL_OR_DROP + unique_indices=True + update_consts=() + update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } + ] in bd iq + it:f32[2] = xla_call[ + call_jaxpr={ lambda ; iu:f32[2]. let in (iu,) } + name=jvp(_squeeze) + ] hw + iv:f32[6] = scatter[ + dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) + indices_are_sorted=True + mode=GatherScatterMode.FILL_OR_DROP + unique_indices=True + update_consts=() + update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } + ] is be it + iw:f32[2] = xla_call[ + call_jaxpr={ lambda ; ix:f32[] iy:f32[2]. let + iz:f32[2] = mul iy ix + in (iz,) } + name=jvp(fn) + ] bk gw + ja:f32[2] = xla_call[ + call_jaxpr={ lambda ; jb:f32[2]. let in (jb,) } + name=jvp(fn) + ] iw + jc:f32[2] = xla_call[ + call_jaxpr={ lambda ; jd:f32[2] je:f32[2]. let + jf:f32[2] = add jd je + in (jf,) } + name=jvp(fn) + ] eb ey + jg:f32[2] = xla_call[ + call_jaxpr={ lambda ; jh:f32[] ji:f32[2]. let + jj:f32[2] = mul ji jh + in (jj,) } + name=jvp(fn) + ] bl jc + jk:f32[2] = xla_call[ + call_jaxpr={ lambda ; jl:f32[2] jm:f32[2]. let + jn:f32[2] = add jl jm + in (jn,) } + name=jvp(fn) + ] ja jg + jo:f32[2] = xla_call[ + call_jaxpr={ lambda ; jp:f32[] jq:f32[2]. let + jr:f32[2] = mul jq jp + in (jr,) } + name=jvp(fn) + ] bj jk + js:f32[2] = xla_call[ + call_jaxpr={ lambda ; jt:f32[] ju:f32[2]. let + jv:f32[2] = mul ju jt + in (jv,) } + name=jvp(fn) + ] bi jo + jw:f32[2] = xla_call[ + call_jaxpr={ lambda ; jx:f32[2] jy:f32[2]. let + jz:f32[2] = mul jy jx + in (jz,) } + name=jvp() + ] bh js + ka:f32[2] = xla_call[ + call_jaxpr={ lambda ; kb:f32[2]. let in (kb,) } + name=jvp(_squeeze) + ] jw + kc:f32[6] = scatter[ + dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) + indices_are_sorted=True + mode=GatherScatterMode.FILL_OR_DROP + unique_indices=True + update_consts=() + update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } + ] bf bg ka + kd:f32[2] = xla_call[ + call_jaxpr={ lambda ; ke:f32[] kf:f32[2]. let + kg:f32[2] = mul kf ke + in (kg,) } + name=jvp(fn) + ] bu gw + kh:f32[2] = xla_call[ + call_jaxpr={ lambda ; ki:f32[2]. let in (ki,) } + name=jvp(fn) + ] kd + kj:f32[2] = xla_call[ + call_jaxpr={ lambda ; kk:f32[] kl:f32[2]. let + km:f32[2] = mul kl kk + in (km,) } + name=jvp(fn) + ] bv eb + kn:f32[2] = xla_call[ + call_jaxpr={ lambda ; ko:f32[2] kp:f32[2]. let + kq:f32[2] = add ko kp + in (kq,) } + name=jvp(fn) + ] kh kj + kr:f32[2] = xla_call[ + call_jaxpr={ lambda ; ks:f32[] kt:f32[2]. let + ku:f32[2] = mul kt ks + in (ku,) } + name=jvp(fn) + ] bw ey + kv:f32[2] = xla_call[ + call_jaxpr={ lambda ; kw:f32[2] kx:f32[2]. let + ky:f32[2] = add kw kx + in (ky,) } + name=jvp(fn) + ] kn kr + kz:f32[2] = xla_call[ + call_jaxpr={ lambda ; la:f32[] lb:f32[2]. let + lc:f32[2] = mul lb la + in (lc,) } + name=jvp(fn) + ] bt kv + ld:f32[2] = xla_call[ + call_jaxpr={ lambda ; le:f32[] lf:f32[2]. let + lg:f32[2] = mul lf le + in (lg,) } + name=jvp(fn) + ] bs kz + lh:f32[2] = xla_call[ + call_jaxpr={ lambda ; li:i32[2] lj:f32[2] lk:bool[2] ll:f32[2] lm:f32[2]. let + ln:f32[2] = xla_call[ + call_jaxpr={ lambda ; lo:i32[2] lp:f32[2] lq:bool[2] lr:f32[2] ls:f32[2]. let + lt:f32[2] = select_n lq lr ls + lu:f32[2] = select_n lo lp lp lt + in (lu,) } + name=jvp(_piecewise) + ] li lj lk ll lm + in (ln,) } + name=jvp(trim_val_0) + ] bo bp bq br ld + lv:f32[2] = xla_call[ + call_jaxpr={ lambda ; lw:f32[2] lx:f32[2]. let + ly:f32[2] = mul lx lw + in (ly,) } + name=jvp() + ] bn lh + lz:f32[2] = xla_call[ + call_jaxpr={ lambda ; ma:f32[2]. let in (ma,) } + name=jvp(_squeeze) + ] lv + mb:f32[6] = scatter[ + dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) + indices_are_sorted=True + mode=GatherScatterMode.FILL_OR_DROP + unique_indices=True + update_consts=() + update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } + ] kc bm lz + mc:f32[2] = xla_call[ + call_jaxpr={ lambda ; md:f32[2] me:f32[2]. let + mf:f32[2] = mul me md + in (mf,) } + name=jvp() + ] by lh + mg:f32[2] = xla_call[ + call_jaxpr={ lambda ; mh:f32[2]. let in (mh,) } + name=jvp(_squeeze) + ] mc + mi:f32[6] = scatter[ + dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) + indices_are_sorted=True + mode=GatherScatterMode.FILL_OR_DROP + unique_indices=True + update_consts=() + update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } + ] mb bx mg + in (iv, mi) }}, effects=set(), source_info=SourceInfo(traceback=, name_stack=NameStack(stack=(Transform(name='jvp'),)))) diff --git a/examples/fluctuated_leading_term_waterff/water1024.pdb b/examples/fluctuated_leading_term_waterff/water1024.pdb new file mode 100644 index 000000000..61123b49d --- /dev/null +++ b/examples/fluctuated_leading_term_waterff/water1024.pdb @@ -0,0 +1,3075 @@ +REMARK testcase for ADMP forcefield +CRYST1 50.000 50.000 50.000 90.00 90.00 90.00 P 1 1 +HETATM 1 O HOH A 1 6.151 10.912 26.734 1.00 0.00 O +HETATM 2 H1 HOH A 1 5.478 11.372 26.233 1.00 0.00 H +HETATM 3 H2 HOH A 1 6.773 11.592 26.985 1.00 0.00 H +HETATM 4 O HOH A 2 12.550 2.171 44.888 1.00 0.00 O +HETATM 5 H1 HOH A 2 13.046 2.984 44.792 1.00 0.00 H +HETATM 6 H2 HOH A 2 12.159 2.229 45.758 1.00 0.00 H +HETATM 7 O HOH A 3 46.148 27.324 43.627 1.00 0.00 O +HETATM 8 H1 HOH A 3 46.403 28.072 44.167 1.00 0.00 H +HETATM 9 H2 HOH A 3 45.334 27.011 44.017 1.00 0.00 H +HETATM 10 O HOH A 4 40.594 22.790 34.698 1.00 0.00 O +HETATM 11 H1 HOH A 4 40.164 21.938 34.615 1.00 0.00 H +HETATM 12 H2 HOH A 4 39.930 23.359 35.082 1.00 0.00 H +HETATM 13 O HOH A 5 33.118 26.837 14.565 1.00 0.00 O +HETATM 14 H1 HOH A 5 33.572 26.369 15.267 1.00 0.00 H +HETATM 15 H2 HOH A 5 32.245 26.450 14.543 1.00 0.00 H +HETATM 16 O HOH A 6 40.034 31.573 47.251 1.00 0.00 O +HETATM 17 H1 HOH A 6 39.640 32.286 47.755 1.00 0.00 H +HETATM 18 H2 HOH A 6 39.677 31.674 46.371 1.00 0.00 H +HETATM 19 O HOH A 7 49.815 10.339 6.098 1.00 0.00 O +HETATM 20 H1 HOH A 7 49.912 11.183 6.540 1.00 0.00 H +HETATM 21 H2 HOH A 7 49.116 9.895 6.574 1.00 0.00 H +HETATM 22 O HOH A 8 10.855 9.466 36.213 1.00 0.00 O +HETATM 23 H1 HOH A 8 11.018 9.388 35.273 1.00 0.00 H +HETATM 24 H2 HOH A 8 9.916 9.319 36.308 1.00 0.00 H +HETATM 25 O HOH A 9 21.272 43.663 40.433 1.00 0.00 O +HETATM 26 H1 HOH A 9 21.139 43.690 41.380 1.00 0.00 H +HETATM 27 H2 HOH A 9 21.984 43.038 40.307 1.00 0.00 H +HETATM 28 O HOH A 10 35.753 44.780 38.645 1.00 0.00 O +HETATM 29 H1 HOH A 10 36.224 45.549 38.967 1.00 0.00 H +HETATM 30 H2 HOH A 10 34.836 45.047 38.630 1.00 0.00 H +HETATM 31 O HOH A 11 29.889 39.528 9.239 1.00 0.00 O +HETATM 32 H1 HOH A 11 29.181 39.592 8.598 1.00 0.00 H +HETATM 33 H2 HOH A 11 30.536 40.168 8.948 1.00 0.00 H +HETATM 34 O HOH A 12 21.616 29.638 45.881 1.00 0.00 O +HETATM 35 H1 HOH A 12 21.943 29.335 46.728 1.00 0.00 H +HETATM 36 H2 HOH A 12 20.739 29.971 46.065 1.00 0.00 H +HETATM 37 O HOH A 13 0.005 29.640 36.910 1.00 0.00 O +HETATM 38 H1 HOH A 13 0.000 30.328 37.575 1.00 0.00 H +HETATM 39 H2 HOH A 13 0.692 29.899 36.299 1.00 0.00 H +HETATM 40 O HOH A 14 2.764 43.853 42.732 1.00 0.00 O +HETATM 41 H1 HOH A 14 2.189 43.883 41.966 1.00 0.00 H +HETATM 42 H2 HOH A 14 2.986 44.766 42.902 1.00 0.00 H +HETATM 43 O HOH A 15 10.324 5.385 39.574 1.00 0.00 O +HETATM 44 H1 HOH A 15 9.508 5.129 40.005 1.00 0.00 H +HETATM 45 H2 HOH A 15 10.924 5.582 40.291 1.00 0.00 H +HETATM 46 O HOH A 16 16.091 35.659 5.421 1.00 0.00 O +HETATM 47 H1 HOH A 16 16.481 36.317 5.998 1.00 0.00 H +HETATM 48 H2 HOH A 16 15.967 36.111 4.588 1.00 0.00 H +HETATM 49 O HOH A 17 9.401 4.374 18.073 1.00 0.00 O +HETATM 50 H1 HOH A 17 8.784 3.933 17.489 1.00 0.00 H +HETATM 51 H2 HOH A 17 8.897 5.084 18.466 1.00 0.00 H +HETATM 52 O HOH A 18 20.255 44.908 19.573 1.00 0.00 O +HETATM 53 H1 HOH A 18 19.313 44.823 19.424 1.00 0.00 H +HETATM 54 H2 HOH A 18 20.537 44.034 19.838 1.00 0.00 H +HETATM 55 O HOH A 19 23.927 22.842 11.483 1.00 0.00 O +HETATM 56 H1 HOH A 19 23.610 23.507 12.095 1.00 0.00 H +HETATM 57 H2 HOH A 19 23.607 22.015 11.837 1.00 0.00 H +HETATM 58 O HOH A 20 43.629 25.630 31.651 1.00 0.00 O +HETATM 59 H1 HOH A 20 42.714 25.635 31.933 1.00 0.00 H +HETATM 60 H2 HOH A 20 44.088 26.146 32.311 1.00 0.00 H +HETATM 61 O HOH A 21 26.278 18.996 46.617 1.00 0.00 O +HETATM 62 H1 HOH A 21 25.644 19.703 46.737 1.00 0.00 H +HETATM 63 H2 HOH A 21 26.687 18.890 47.474 1.00 0.00 H +HETATM 64 O HOH A 22 43.578 0.881 26.370 1.00 0.00 O +HETATM 65 H1 HOH A 22 44.087 0.335 25.770 1.00 0.00 H +HETATM 66 H2 HOH A 22 42.697 0.890 26.001 1.00 0.00 H +HETATM 67 O HOH A 23 11.967 11.477 29.754 1.00 0.00 O +HETATM 68 H1 HOH A 23 11.838 12.395 29.516 1.00 0.00 H +HETATM 69 H2 HOH A 23 12.899 11.407 29.951 1.00 0.00 H +HETATM 70 O HOH A 24 0.851 35.755 36.667 1.00 0.00 O +HETATM 71 H1 HOH A 24 0.615 36.504 37.215 1.00 0.00 H +HETATM 72 H2 HOH A 24 1.803 35.794 36.602 1.00 0.00 H +HETATM 73 O HOH A 25 11.692 27.787 30.997 1.00 0.00 O +HETATM 74 H1 HOH A 25 11.485 28.635 30.604 1.00 0.00 H +HETATM 75 H2 HOH A 25 12.632 27.682 30.863 1.00 0.00 H +HETATM 76 O HOH A 26 8.295 17.260 23.637 1.00 0.00 O +HETATM 77 H1 HOH A 26 8.099 18.090 23.202 1.00 0.00 H +HETATM 78 H2 HOH A 26 7.453 16.958 23.972 1.00 0.00 H +HETATM 79 O HOH A 27 33.921 30.567 29.637 1.00 0.00 O +HETATM 80 H1 HOH A 27 33.946 31.514 29.496 1.00 0.00 H +HETATM 81 H2 HOH A 27 34.212 30.449 30.539 1.00 0.00 H +HETATM 82 O HOH A 28 41.329 36.813 18.771 1.00 0.00 O +HETATM 83 H1 HOH A 28 40.808 37.425 19.292 1.00 0.00 H +HETATM 84 H2 HOH A 28 42.076 37.328 18.471 1.00 0.00 H +HETATM 85 O HOH A 29 25.788 31.230 47.843 1.00 0.00 O +HETATM 86 H1 HOH A 29 26.400 30.669 48.319 1.00 0.00 H +HETATM 87 H2 HOH A 29 25.489 31.866 48.491 1.00 0.00 H +HETATM 88 O HOH A 30 26.887 29.994 38.981 1.00 0.00 O +HETATM 89 H1 HOH A 30 26.729 30.693 38.347 1.00 0.00 H +HETATM 90 H2 HOH A 30 26.048 29.872 39.422 1.00 0.00 H +HETATM 91 O HOH A 31 7.358 25.186 43.231 1.00 0.00 O +HETATM 92 H1 HOH A 31 7.137 26.106 43.372 1.00 0.00 H +HETATM 93 H2 HOH A 31 7.753 25.163 42.361 1.00 0.00 H +HETATM 94 O HOH A 32 48.233 28.815 26.308 1.00 0.00 O +HETATM 95 H1 HOH A 32 48.423 28.316 25.514 1.00 0.00 H +HETATM 96 H2 HOH A 32 48.407 28.206 27.023 1.00 0.00 H +HETATM 97 O HOH A 33 25.978 36.217 33.090 1.00 0.00 O +HETATM 98 H1 HOH A 33 26.211 35.656 32.351 1.00 0.00 H +HETATM 99 H2 HOH A 33 25.729 37.049 32.692 1.00 0.00 H +HETATM 100 O HOH A 34 1.073 18.333 3.389 1.00 0.00 O +HETATM 101 H1 HOH A 34 0.154 18.074 3.325 1.00 0.00 H +HETATM 102 H2 HOH A 34 1.387 18.335 2.487 1.00 0.00 H +HETATM 103 O HOH A 35 7.602 35.488 9.012 1.00 0.00 O +HETATM 104 H1 HOH A 35 7.851 34.610 8.722 1.00 0.00 H +HETATM 105 H2 HOH A 35 8.397 35.848 9.402 1.00 0.00 H +HETATM 106 O HOH A 36 31.687 29.537 12.400 1.00 0.00 O +HETATM 107 H1 HOH A 36 31.758 28.881 11.706 1.00 0.00 H +HETATM 108 H2 HOH A 36 31.082 30.190 12.054 1.00 0.00 H +HETATM 109 O HOH A 37 14.022 21.951 29.138 1.00 0.00 O +HETATM 110 H1 HOH A 37 13.922 21.147 29.648 1.00 0.00 H +HETATM 111 H2 HOH A 37 14.825 22.349 29.468 1.00 0.00 H +HETATM 112 O HOH A 38 35.815 5.649 30.538 1.00 0.00 O +HETATM 113 H1 HOH A 38 36.250 6.023 29.772 1.00 0.00 H +HETATM 114 H2 HOH A 38 34.919 5.976 30.490 1.00 0.00 H +HETATM 115 O HOH A 39 44.368 44.723 32.156 1.00 0.00 O +HETATM 116 H1 HOH A 39 43.554 44.530 32.622 1.00 0.00 H +HETATM 117 H2 HOH A 39 45.050 44.300 32.676 1.00 0.00 H +HETATM 118 O HOH A 40 43.418 43.692 25.308 1.00 0.00 O +HETATM 119 H1 HOH A 40 44.162 43.092 25.246 1.00 0.00 H +HETATM 120 H2 HOH A 40 43.389 44.129 24.458 1.00 0.00 H +HETATM 121 O HOH A 41 28.443 14.096 33.492 1.00 0.00 O +HETATM 122 H1 HOH A 41 28.129 13.598 32.737 1.00 0.00 H +HETATM 123 H2 HOH A 41 27.660 14.266 34.012 1.00 0.00 H +HETATM 124 O HOH A 42 15.934 39.259 20.862 1.00 0.00 O +HETATM 125 H1 HOH A 42 15.922 39.625 19.978 1.00 0.00 H +HETATM 126 H2 HOH A 42 16.146 38.336 20.738 1.00 0.00 H +HETATM 127 O HOH A 43 42.310 26.848 34.686 1.00 0.00 O +HETATM 128 H1 HOH A 43 42.731 26.283 34.037 1.00 0.00 H +HETATM 129 H2 HOH A 43 41.395 26.885 34.416 1.00 0.00 H +HETATM 130 O HOH A 44 33.903 16.522 25.778 1.00 0.00 O +HETATM 131 H1 HOH A 44 33.166 15.932 25.622 1.00 0.00 H +HETATM 132 H2 HOH A 44 34.062 16.466 26.718 1.00 0.00 H +HETATM 133 O HOH A 45 39.033 46.458 47.207 1.00 0.00 O +HETATM 134 H1 HOH A 45 39.439 46.519 48.072 1.00 0.00 H +HETATM 135 H2 HOH A 45 38.569 45.623 47.217 1.00 0.00 H +HETATM 136 O HOH A 46 23.853 44.157 14.062 1.00 0.00 O +HETATM 137 H1 HOH A 46 24.799 44.213 14.202 1.00 0.00 H +HETATM 138 H2 HOH A 46 23.519 45.013 14.324 1.00 0.00 H +HETATM 139 O HOH A 47 46.585 4.433 35.865 1.00 0.00 O +HETATM 140 H1 HOH A 47 46.425 4.030 36.719 1.00 0.00 H +HETATM 141 H2 HOH A 47 47.334 5.009 36.007 1.00 0.00 H +HETATM 142 O HOH A 48 45.664 30.713 43.434 1.00 0.00 O +HETATM 143 H1 HOH A 48 44.799 30.998 43.141 1.00 0.00 H +HETATM 144 H2 HOH A 48 45.716 30.996 44.346 1.00 0.00 H +HETATM 145 O HOH A 49 34.836 5.637 38.867 1.00 0.00 O +HETATM 146 H1 HOH A 49 34.438 4.914 39.352 1.00 0.00 H +HETATM 147 H2 HOH A 49 35.669 5.794 39.308 1.00 0.00 H +HETATM 148 O HOH A 50 49.255 19.337 7.792 1.00 0.00 O +HETATM 149 H1 HOH A 50 49.979 18.747 7.581 1.00 0.00 H +HETATM 150 H2 HOH A 50 49.112 19.839 6.992 1.00 0.00 H +HETATM 151 O HOH A 51 30.520 22.550 17.927 1.00 0.00 O +HETATM 152 H1 HOH A 51 30.968 22.070 18.624 1.00 0.00 H +HETATM 153 H2 HOH A 51 30.412 23.434 18.273 1.00 0.00 H +HETATM 154 O HOH A 52 16.816 13.004 12.328 1.00 0.00 O +HETATM 155 H1 HOH A 52 17.246 13.854 12.419 1.00 0.00 H +HETATM 156 H2 HOH A 52 17.508 12.414 12.035 1.00 0.00 H +HETATM 157 O HOH A 53 42.152 33.922 16.020 1.00 0.00 O +HETATM 158 H1 HOH A 53 42.914 34.320 15.599 1.00 0.00 H +HETATM 159 H2 HOH A 53 41.516 34.632 16.089 1.00 0.00 H +HETATM 160 O HOH A 54 34.962 1.054 39.704 1.00 0.00 O +HETATM 161 H1 HOH A 54 34.870 0.411 40.407 1.00 0.00 H +HETATM 162 H2 HOH A 54 34.728 1.888 40.107 1.00 0.00 H +HETATM 163 O HOH A 55 4.852 39.350 42.155 1.00 0.00 O +HETATM 164 H1 HOH A 55 5.462 39.987 42.528 1.00 0.00 H +HETATM 165 H2 HOH A 55 4.131 39.311 42.780 1.00 0.00 H +HETATM 166 O HOH A 56 35.052 8.586 38.954 1.00 0.00 O +HETATM 167 H1 HOH A 56 34.984 8.724 38.009 1.00 0.00 H +HETATM 168 H2 HOH A 56 34.941 9.455 39.334 1.00 0.00 H +HETATM 169 O HOH A 57 23.302 13.812 8.923 1.00 0.00 O +HETATM 170 H1 HOH A 57 23.496 13.120 9.556 1.00 0.00 H +HETATM 171 H2 HOH A 57 23.795 14.569 9.234 1.00 0.00 H +HETATM 172 O HOH A 58 48.045 47.881 33.392 1.00 0.00 O +HETATM 173 H1 HOH A 58 48.827 47.469 33.024 1.00 0.00 H +HETATM 174 H2 HOH A 58 47.318 47.503 32.900 1.00 0.00 H +HETATM 175 O HOH A 59 47.963 47.365 38.718 1.00 0.00 O +HETATM 176 H1 HOH A 59 47.969 48.195 38.241 1.00 0.00 H +HETATM 177 H2 HOH A 59 47.689 46.717 38.072 1.00 0.00 H +HETATM 178 O HOH A 60 46.169 21.437 10.235 1.00 0.00 O +HETATM 179 H1 HOH A 60 46.467 21.817 9.409 1.00 0.00 H +HETATM 180 H2 HOH A 60 45.348 20.998 10.018 1.00 0.00 H +HETATM 181 O HOH A 61 27.218 32.487 26.197 1.00 0.00 O +HETATM 182 H1 HOH A 61 26.479 32.932 26.612 1.00 0.00 H +HETATM 183 H2 HOH A 61 27.982 32.772 26.694 1.00 0.00 H +HETATM 184 O HOH A 62 43.817 36.399 16.494 1.00 0.00 O +HETATM 185 H1 HOH A 62 43.957 35.778 17.209 1.00 0.00 H +HETATM 186 H2 HOH A 62 44.666 36.819 16.369 1.00 0.00 H +HETATM 187 O HOH A 63 10.054 12.231 43.611 1.00 0.00 O +HETATM 188 H1 HOH A 63 10.384 12.877 44.236 1.00 0.00 H +HETATM 189 H2 HOH A 63 9.198 11.978 43.953 1.00 0.00 H +HETATM 190 O HOH A 64 9.767 39.986 9.024 1.00 0.00 O +HETATM 191 H1 HOH A 64 9.274 40.803 9.103 1.00 0.00 H +HETATM 192 H2 HOH A 64 10.675 40.235 9.188 1.00 0.00 H +HETATM 193 O HOH A 65 27.980 33.009 22.732 1.00 0.00 O +HETATM 194 H1 HOH A 65 27.293 33.033 22.066 1.00 0.00 H +HETATM 195 H2 HOH A 65 28.552 33.743 22.516 1.00 0.00 H +HETATM 196 O HOH A 66 0.006 35.929 39.629 1.00 0.00 O +HETATM 197 H1 HOH A 66 0.274 36.792 39.946 1.00 0.00 H +HETATM 198 H2 HOH A 66 0.198 35.336 40.353 1.00 0.00 H +HETATM 199 O HOH A 67 43.754 5.879 33.391 1.00 0.00 O +HETATM 200 H1 HOH A 67 43.383 5.141 33.875 1.00 0.00 H +HETATM 201 H2 HOH A 67 43.226 6.631 33.654 1.00 0.00 H +HETATM 202 O HOH A 68 16.153 5.452 7.416 1.00 0.00 O +HETATM 203 H1 HOH A 68 15.998 5.819 8.287 1.00 0.00 H +HETATM 204 H2 HOH A 68 16.201 4.508 7.557 1.00 0.00 H +HETATM 205 O HOH A 69 6.157 37.365 7.820 1.00 0.00 O +HETATM 206 H1 HOH A 69 5.738 36.539 7.575 1.00 0.00 H +HETATM 207 H2 HOH A 69 6.201 37.864 7.006 1.00 0.00 H +HETATM 208 O HOH A 70 38.820 21.685 4.868 1.00 0.00 O +HETATM 209 H1 HOH A 70 39.706 21.536 4.536 1.00 0.00 H +HETATM 210 H2 HOH A 70 38.906 22.430 5.460 1.00 0.00 H +HETATM 211 O HOH A 71 39.752 4.314 34.768 1.00 0.00 O +HETATM 212 H1 HOH A 71 40.004 4.985 34.134 1.00 0.00 H +HETATM 213 H2 HOH A 71 40.069 3.495 34.393 1.00 0.00 H +HETATM 214 O HOH A 72 30.828 4.957 13.676 1.00 0.00 O +HETATM 215 H1 HOH A 72 30.521 4.100 13.973 1.00 0.00 H +HETATM 216 H2 HOH A 72 30.570 5.560 14.370 1.00 0.00 H +HETATM 217 O HOH A 73 11.951 36.221 14.674 1.00 0.00 O +HETATM 218 H1 HOH A 73 12.442 36.365 13.864 1.00 0.00 H +HETATM 219 H2 HOH A 73 12.520 35.666 15.204 1.00 0.00 H +HETATM 220 O HOH A 74 17.071 15.826 34.735 1.00 0.00 O +HETATM 221 H1 HOH A 74 17.590 15.040 34.906 1.00 0.00 H +HETATM 222 H2 HOH A 74 16.670 16.039 35.576 1.00 0.00 H +HETATM 223 O HOH A 75 4.308 9.229 33.467 1.00 0.00 O +HETATM 224 H1 HOH A 75 4.260 8.729 34.282 1.00 0.00 H +HETATM 225 H2 HOH A 75 5.209 9.546 33.431 1.00 0.00 H +HETATM 226 O HOH A 76 1.199 8.357 46.881 1.00 0.00 O +HETATM 227 H1 HOH A 76 1.402 8.042 47.762 1.00 0.00 H +HETATM 228 H2 HOH A 76 0.250 8.279 46.809 1.00 0.00 H +HETATM 229 O HOH A 77 17.732 48.670 27.048 1.00 0.00 O +HETATM 230 H1 HOH A 77 17.835 47.719 27.007 1.00 0.00 H +HETATM 231 H2 HOH A 77 17.883 48.968 26.153 1.00 0.00 H +HETATM 232 O HOH A 78 29.805 38.190 27.814 1.00 0.00 O +HETATM 233 H1 HOH A 78 28.966 38.650 27.818 1.00 0.00 H +HETATM 234 H2 HOH A 78 30.421 38.808 28.204 1.00 0.00 H +HETATM 235 O HOH A 79 21.317 23.625 29.134 1.00 0.00 O +HETATM 236 H1 HOH A 79 20.712 23.764 28.405 1.00 0.00 H +HETATM 237 H2 HOH A 79 20.924 24.093 29.867 1.00 0.00 H +HETATM 238 O HOH A 80 42.732 7.143 49.361 1.00 0.00 O +HETATM 239 H1 HOH A 80 42.541 7.515 48.500 1.00 0.00 H +HETATM 240 H2 HOH A 80 42.628 7.873 49.968 1.00 0.00 H +HETATM 241 O HOH A 81 16.255 5.466 38.637 1.00 0.00 O +HETATM 242 H1 HOH A 81 15.533 4.970 39.024 1.00 0.00 H +HETATM 243 H2 HOH A 81 16.744 4.824 38.127 1.00 0.00 H +HETATM 244 O HOH A 82 28.221 24.013 19.080 1.00 0.00 O +HETATM 245 H1 HOH A 82 27.291 24.099 18.870 1.00 0.00 H +HETATM 246 H2 HOH A 82 28.617 24.821 18.759 1.00 0.00 H +HETATM 247 O HOH A 83 9.793 26.257 39.436 1.00 0.00 O +HETATM 248 H1 HOH A 83 9.011 26.319 39.984 1.00 0.00 H +HETATM 249 H2 HOH A 83 9.850 27.106 39.001 1.00 0.00 H +HETATM 250 O HOH A 84 39.514 8.011 42.206 1.00 0.00 O +HETATM 251 H1 HOH A 84 40.130 8.591 42.655 1.00 0.00 H +HETATM 252 H2 HOH A 84 39.971 7.175 42.145 1.00 0.00 H +HETATM 253 O HOH A 85 17.844 2.939 46.079 1.00 0.00 O +HETATM 254 H1 HOH A 85 17.782 2.522 46.939 1.00 0.00 H +HETATM 255 H2 HOH A 85 17.727 2.225 45.455 1.00 0.00 H +HETATM 256 O HOH A 86 48.868 44.392 42.012 1.00 0.00 O +HETATM 257 H1 HOH A 86 48.161 44.921 42.382 1.00 0.00 H +HETATM 258 H2 HOH A 86 48.464 43.922 41.285 1.00 0.00 H +HETATM 259 O HOH A 87 29.407 25.249 43.329 1.00 0.00 O +HETATM 260 H1 HOH A 87 29.004 24.976 42.504 1.00 0.00 H +HETATM 261 H2 HOH A 87 29.695 24.435 43.738 1.00 0.00 H +HETATM 262 O HOH A 88 11.728 38.155 2.936 1.00 0.00 O +HETATM 263 H1 HOH A 88 11.152 38.841 2.599 1.00 0.00 H +HETATM 264 H2 HOH A 88 11.829 37.545 2.207 1.00 0.00 H +HETATM 265 O HOH A 89 42.251 38.405 24.935 1.00 0.00 O +HETATM 266 H1 HOH A 89 43.208 38.419 24.973 1.00 0.00 H +HETATM 267 H2 HOH A 89 41.971 38.828 25.744 1.00 0.00 H +HETATM 268 O HOH A 90 21.103 25.734 44.801 1.00 0.00 O +HETATM 269 H1 HOH A 90 21.103 25.320 43.938 1.00 0.00 H +HETATM 270 H2 HOH A 90 22.026 25.882 44.999 1.00 0.00 H +HETATM 271 O HOH A 91 0.427 32.871 38.868 1.00 0.00 O +HETATM 272 H1 HOH A 91 0.998 33.597 38.616 1.00 0.00 H +HETATM 273 H2 HOH A 91 0.003 32.604 38.054 1.00 0.00 H +HETATM 274 O HOH A 92 49.217 30.965 18.351 1.00 0.00 O +HETATM 275 H1 HOH A 92 49.378 30.404 17.592 1.00 0.00 H +HETATM 276 H2 HOH A 92 48.768 31.730 17.994 1.00 0.00 H +HETATM 277 O HOH A 93 25.706 7.944 23.915 1.00 0.00 O +HETATM 278 H1 HOH A 93 26.560 7.688 24.263 1.00 0.00 H +HETATM 279 H2 HOH A 93 25.078 7.409 24.397 1.00 0.00 H +HETATM 280 O HOH A 94 1.609 42.292 37.577 1.00 0.00 O +HETATM 281 H1 HOH A 94 1.026 41.831 38.181 1.00 0.00 H +HETATM 282 H2 HOH A 94 2.485 42.149 37.931 1.00 0.00 H +HETATM 283 O HOH A 95 20.995 43.565 32.784 1.00 0.00 O +HETATM 284 H1 HOH A 95 20.286 43.882 33.344 1.00 0.00 H +HETATM 285 H2 HOH A 95 21.431 42.892 33.304 1.00 0.00 H +HETATM 286 O HOH A 96 31.514 3.565 5.591 1.00 0.00 O +HETATM 287 H1 HOH A 96 31.494 4.522 5.578 1.00 0.00 H +HETATM 288 H2 HOH A 96 30.612 3.307 5.770 1.00 0.00 H +HETATM 289 O HOH A 97 38.892 31.994 3.332 1.00 0.00 O +HETATM 290 H1 HOH A 97 38.892 32.717 2.705 1.00 0.00 H +HETATM 291 H2 HOH A 97 39.718 31.540 3.178 1.00 0.00 H +HETATM 292 O HOH A 98 30.446 33.862 11.753 1.00 0.00 O +HETATM 293 H1 HOH A 98 31.336 34.106 11.499 1.00 0.00 H +HETATM 294 H2 HOH A 98 30.510 33.648 12.682 1.00 0.00 H +HETATM 295 O HOH A 99 20.091 47.050 42.681 1.00 0.00 O +HETATM 296 H1 HOH A 99 19.353 47.461 42.231 1.00 0.00 H +HETATM 297 H2 HOH A 99 20.324 46.305 42.130 1.00 0.00 H +HETATM 298 O HOH A 100 14.273 31.618 29.238 1.00 0.00 O +HETATM 299 H1 HOH A 100 14.599 30.727 29.116 1.00 0.00 H +HETATM 300 H2 HOH A 100 14.952 32.057 29.747 1.00 0.00 H +HETATM 301 O HOH A 101 38.422 40.348 29.570 1.00 0.00 O +HETATM 302 H1 HOH A 101 39.052 39.635 29.458 1.00 0.00 H +HETATM 303 H2 HOH A 101 38.951 41.143 29.548 1.00 0.00 H +HETATM 304 O HOH A 102 7.507 47.780 9.342 1.00 0.00 O +HETATM 305 H1 HOH A 102 7.159 48.577 8.942 1.00 0.00 H +HETATM 306 H2 HOH A 102 7.977 47.340 8.636 1.00 0.00 H +HETATM 307 O HOH A 103 16.880 25.590 41.072 1.00 0.00 O +HETATM 308 H1 HOH A 103 17.419 25.940 40.362 1.00 0.00 H +HETATM 309 H2 HOH A 103 16.080 25.293 40.644 1.00 0.00 H +HETATM 310 O HOH A 104 27.531 1.908 35.206 1.00 0.00 O +HETATM 311 H1 HOH A 104 28.133 2.044 35.938 1.00 0.00 H +HETATM 312 H2 HOH A 104 26.698 2.265 35.509 1.00 0.00 H +HETATM 313 O HOH A 105 18.598 9.178 45.643 1.00 0.00 O +HETATM 314 H1 HOH A 105 18.553 8.792 46.518 1.00 0.00 H +HETATM 315 H2 HOH A 105 19.004 10.033 45.776 1.00 0.00 H +HETATM 316 O HOH A 106 35.802 8.011 11.689 1.00 0.00 O +HETATM 317 H1 HOH A 106 36.071 8.630 12.368 1.00 0.00 H +HETATM 318 H2 HOH A 106 36.581 7.892 11.148 1.00 0.00 H +HETATM 319 O HOH A 107 5.967 41.290 20.414 1.00 0.00 O +HETATM 320 H1 HOH A 107 5.324 40.621 20.181 1.00 0.00 H +HETATM 321 H2 HOH A 107 5.910 41.935 19.712 1.00 0.00 H +HETATM 322 O HOH A 108 7.595 18.776 47.511 1.00 0.00 O +HETATM 323 H1 HOH A 108 7.337 19.119 48.367 1.00 0.00 H +HETATM 324 H2 HOH A 108 8.057 17.963 47.706 1.00 0.00 H +HETATM 325 O HOH A 109 27.414 33.262 9.719 1.00 0.00 O +HETATM 326 H1 HOH A 109 26.718 33.338 10.373 1.00 0.00 H +HETATM 327 H2 HOH A 109 27.732 32.366 9.808 1.00 0.00 H +HETATM 328 O HOH A 110 14.293 34.508 44.917 1.00 0.00 O +HETATM 329 H1 HOH A 110 13.783 33.838 44.461 1.00 0.00 H +HETATM 330 H2 HOH A 110 15.090 34.059 45.193 1.00 0.00 H +HETATM 331 O HOH A 111 4.375 30.138 15.856 1.00 0.00 O +HETATM 332 H1 HOH A 111 4.898 30.914 16.059 1.00 0.00 H +HETATM 333 H2 HOH A 111 4.968 29.567 15.372 1.00 0.00 H +HETATM 334 O HOH A 112 44.428 30.610 4.467 1.00 0.00 O +HETATM 335 H1 HOH A 112 44.480 30.632 3.511 1.00 0.00 H +HETATM 336 H2 HOH A 112 45.289 30.900 4.763 1.00 0.00 H +HETATM 337 O HOH A 113 46.672 22.349 36.545 1.00 0.00 O +HETATM 338 H1 HOH A 113 46.225 23.169 36.334 1.00 0.00 H +HETATM 339 H2 HOH A 113 47.272 22.206 35.815 1.00 0.00 H +HETATM 340 O HOH A 114 20.688 38.088 21.293 1.00 0.00 O +HETATM 341 H1 HOH A 114 21.467 37.833 20.799 1.00 0.00 H +HETATM 342 H2 HOH A 114 20.980 38.125 22.202 1.00 0.00 H +HETATM 343 O HOH A 115 14.919 39.637 48.870 1.00 0.00 O +HETATM 344 H1 HOH A 115 14.463 40.350 48.422 1.00 0.00 H +HETATM 345 H2 HOH A 115 15.575 39.338 48.244 1.00 0.00 H +HETATM 346 O HOH A 116 5.498 15.531 41.933 1.00 0.00 O +HETATM 347 H1 HOH A 116 4.944 15.058 42.554 1.00 0.00 H +HETATM 348 H2 HOH A 116 6.381 15.452 42.289 1.00 0.00 H +HETATM 349 O HOH A 117 11.622 13.254 49.280 1.00 0.00 O +HETATM 350 H1 HOH A 117 11.424 12.793 48.465 1.00 0.00 H +HETATM 351 H2 HOH A 117 10.790 13.642 49.546 1.00 0.00 H +HETATM 352 O HOH A 118 31.956 15.269 12.934 1.00 0.00 O +HETATM 353 H1 HOH A 118 32.097 14.348 13.151 1.00 0.00 H +HETATM 354 H2 HOH A 118 32.782 15.698 13.150 1.00 0.00 H +HETATM 355 O HOH A 119 22.286 23.872 39.145 1.00 0.00 O +HETATM 356 H1 HOH A 119 23.042 23.531 39.623 1.00 0.00 H +HETATM 357 H2 HOH A 119 22.522 23.782 38.223 1.00 0.00 H +HETATM 358 O HOH A 120 11.045 43.884 36.405 1.00 0.00 O +HETATM 359 H1 HOH A 120 11.107 43.563 37.305 1.00 0.00 H +HETATM 360 H2 HOH A 120 10.896 43.101 35.879 1.00 0.00 H +HETATM 361 O HOH A 121 22.992 7.941 1.949 1.00 0.00 O +HETATM 362 H1 HOH A 121 22.504 7.247 1.506 1.00 0.00 H +HETATM 363 H2 HOH A 121 22.578 8.751 1.655 1.00 0.00 H +HETATM 364 O HOH A 122 5.889 34.711 37.399 1.00 0.00 O +HETATM 365 H1 HOH A 122 5.072 34.218 37.478 1.00 0.00 H +HETATM 366 H2 HOH A 122 5.884 35.044 36.503 1.00 0.00 H +HETATM 367 O HOH A 123 47.497 36.247 46.703 1.00 0.00 O +HETATM 368 H1 HOH A 123 47.488 36.859 45.966 1.00 0.00 H +HETATM 369 H2 HOH A 123 47.618 35.388 46.302 1.00 0.00 H +HETATM 370 O HOH A 124 40.451 48.946 44.772 1.00 0.00 O +HETATM 371 H1 HOH A 124 41.223 49.293 44.325 1.00 0.00 H +HETATM 372 H2 HOH A 124 39.712 49.247 44.246 1.00 0.00 H +HETATM 373 O HOH A 125 16.433 42.097 39.528 1.00 0.00 O +HETATM 374 H1 HOH A 125 16.730 41.559 38.794 1.00 0.00 H +HETATM 375 H2 HOH A 125 16.062 41.473 40.149 1.00 0.00 H +HETATM 376 O HOH A 126 31.541 38.601 7.207 1.00 0.00 O +HETATM 377 H1 HOH A 126 32.086 38.464 6.431 1.00 0.00 H +HETATM 378 H2 HOH A 126 30.841 37.956 7.128 1.00 0.00 H +HETATM 379 O HOH A 127 0.612 37.295 6.270 1.00 0.00 O +HETATM 380 H1 HOH A 127 0.905 37.597 5.410 1.00 0.00 H +HETATM 381 H2 HOH A 127 0.055 38.000 6.596 1.00 0.00 H +HETATM 382 O HOH A 128 46.443 12.298 5.973 1.00 0.00 O +HETATM 383 H1 HOH A 128 46.958 12.424 6.770 1.00 0.00 H +HETATM 384 H2 HOH A 128 45.535 12.379 6.257 1.00 0.00 H +HETATM 385 O HOH A 129 47.549 23.231 47.613 1.00 0.00 O +HETATM 386 H1 HOH A 129 48.268 22.632 47.412 1.00 0.00 H +HETATM 387 H2 HOH A 129 47.188 23.469 46.760 1.00 0.00 H +HETATM 388 O HOH A 130 38.046 16.133 27.846 1.00 0.00 O +HETATM 389 H1 HOH A 130 38.703 16.784 28.091 1.00 0.00 H +HETATM 390 H2 HOH A 130 37.299 16.319 28.412 1.00 0.00 H +HETATM 391 O HOH A 131 21.243 24.954 15.010 1.00 0.00 O +HETATM 392 H1 HOH A 131 21.504 25.816 14.687 1.00 0.00 H +HETATM 393 H2 HOH A 131 21.727 24.336 14.464 1.00 0.00 H +HETATM 394 O HOH A 132 6.098 0.851 4.968 1.00 0.00 O +HETATM 395 H1 HOH A 132 5.664 0.005 5.081 1.00 0.00 H +HETATM 396 H2 HOH A 132 5.702 1.222 4.181 1.00 0.00 H +HETATM 397 O HOH A 133 35.004 49.306 48.884 1.00 0.00 O +HETATM 398 H1 HOH A 133 35.905 49.042 48.698 1.00 0.00 H +HETATM 399 H2 HOH A 133 34.818 49.995 48.249 1.00 0.00 H +HETATM 400 O HOH A 134 41.038 31.736 7.277 1.00 0.00 O +HETATM 401 H1 HOH A 134 41.633 32.058 7.954 1.00 0.00 H +HETATM 402 H2 HOH A 134 40.168 31.995 7.577 1.00 0.00 H +HETATM 403 O HOH A 135 26.669 36.906 6.867 1.00 0.00 O +HETATM 404 H1 HOH A 135 25.717 36.997 6.829 1.00 0.00 H +HETATM 405 H2 HOH A 135 26.855 36.108 6.376 1.00 0.00 H +HETATM 406 O HOH A 136 21.380 16.109 7.514 1.00 0.00 O +HETATM 407 H1 HOH A 136 22.215 15.786 7.852 1.00 0.00 H +HETATM 408 H2 HOH A 136 21.342 15.789 6.615 1.00 0.00 H +HETATM 409 O HOH A 137 46.839 3.073 42.554 1.00 0.00 O +HETATM 410 H1 HOH A 137 46.920 3.851 43.105 1.00 0.00 H +HETATM 411 H2 HOH A 137 47.730 2.734 42.481 1.00 0.00 H +HETATM 412 O HOH A 138 16.644 32.128 47.096 1.00 0.00 O +HETATM 413 H1 HOH A 138 15.724 32.210 47.349 1.00 0.00 H +HETATM 414 H2 HOH A 138 17.117 32.069 47.924 1.00 0.00 H +HETATM 415 O HOH A 139 16.403 48.566 28.807 1.00 0.00 O +HETATM 416 H1 HOH A 139 16.918 48.625 29.612 1.00 0.00 H +HETATM 417 H2 HOH A 139 16.065 47.672 28.802 1.00 0.00 H +HETATM 418 O HOH A 140 5.299 25.530 19.192 1.00 0.00 O +HETATM 419 H1 HOH A 140 5.558 25.981 19.995 1.00 0.00 H +HETATM 420 H2 HOH A 140 4.484 25.085 19.417 1.00 0.00 H +HETATM 421 O HOH A 141 18.139 29.710 0.636 1.00 0.00 O +HETATM 422 H1 HOH A 141 18.427 30.299 1.333 1.00 0.00 H +HETATM 423 H2 HOH A 141 18.947 29.406 0.227 1.00 0.00 H +HETATM 424 O HOH A 142 48.630 38.232 31.076 1.00 0.00 O +HETATM 425 H1 HOH A 142 47.989 38.511 31.730 1.00 0.00 H +HETATM 426 H2 HOH A 142 48.111 37.810 30.394 1.00 0.00 H +HETATM 427 O HOH A 143 44.693 31.708 7.745 1.00 0.00 O +HETATM 428 H1 HOH A 143 43.961 31.504 7.163 1.00 0.00 H +HETATM 429 H2 HOH A 143 45.003 32.563 7.452 1.00 0.00 H +HETATM 430 O HOH A 144 44.045 8.301 26.038 1.00 0.00 O +HETATM 431 H1 HOH A 144 43.385 8.786 26.534 1.00 0.00 H +HETATM 432 H2 HOH A 144 43.700 8.266 25.147 1.00 0.00 H +HETATM 433 O HOH A 145 2.437 23.621 30.311 1.00 0.00 O +HETATM 434 H1 HOH A 145 2.809 23.674 31.192 1.00 0.00 H +HETATM 435 H2 HOH A 145 3.188 23.470 29.741 1.00 0.00 H +HETATM 436 O HOH A 146 32.696 21.306 12.777 1.00 0.00 O +HETATM 437 H1 HOH A 146 31.747 21.201 12.696 1.00 0.00 H +HETATM 438 H2 HOH A 146 32.835 22.251 12.766 1.00 0.00 H +HETATM 439 O HOH A 147 9.841 15.239 15.184 1.00 0.00 O +HETATM 440 H1 HOH A 147 10.627 15.723 14.930 1.00 0.00 H +HETATM 441 H2 HOH A 147 9.147 15.599 14.635 1.00 0.00 H +HETATM 442 O HOH A 148 38.483 44.372 36.216 1.00 0.00 O +HETATM 443 H1 HOH A 148 38.996 43.818 36.805 1.00 0.00 H +HETATM 444 H2 HOH A 148 38.715 45.265 36.460 1.00 0.00 H +HETATM 445 O HOH A 149 23.546 29.948 49.958 1.00 0.00 O +HETATM 446 H1 HOH A 149 22.849 29.881 49.305 1.00 0.00 H +HETATM 447 H2 HOH A 149 23.997 30.764 49.748 1.00 0.00 H +HETATM 448 O HOH A 150 32.581 40.735 7.418 1.00 0.00 O +HETATM 449 H1 HOH A 150 32.644 40.750 8.373 1.00 0.00 H +HETATM 450 H2 HOH A 150 31.833 41.294 7.216 1.00 0.00 H +HETATM 451 O HOH A 151 11.491 49.695 21.664 1.00 0.00 O +HETATM 452 H1 HOH A 151 11.081 49.877 20.818 1.00 0.00 H +HETATM 453 H2 HOH A 151 10.881 49.108 22.107 1.00 0.00 H +HETATM 454 O HOH A 152 42.077 18.402 9.716 1.00 0.00 O +HETATM 455 H1 HOH A 152 41.765 18.746 8.879 1.00 0.00 H +HETATM 456 H2 HOH A 152 43.003 18.216 9.570 1.00 0.00 H +HETATM 457 O HOH A 153 9.811 32.811 21.913 1.00 0.00 O +HETATM 458 H1 HOH A 153 8.998 32.374 21.661 1.00 0.00 H +HETATM 459 H2 HOH A 153 9.858 33.580 21.347 1.00 0.00 H +HETATM 460 O HOH A 154 31.511 3.291 2.057 1.00 0.00 O +HETATM 461 H1 HOH A 154 32.047 2.498 2.016 1.00 0.00 H +HETATM 462 H2 HOH A 154 32.012 3.945 1.574 1.00 0.00 H +HETATM 463 O HOH A 155 30.609 34.589 32.551 1.00 0.00 O +HETATM 464 H1 HOH A 155 29.844 34.976 32.126 1.00 0.00 H +HETATM 465 H2 HOH A 155 31.355 34.921 32.056 1.00 0.00 H +HETATM 466 O HOH A 156 33.475 41.242 16.494 1.00 0.00 O +HETATM 467 H1 HOH A 156 34.136 40.925 15.879 1.00 0.00 H +HETATM 468 H2 HOH A 156 32.680 41.330 15.972 1.00 0.00 H +HETATM 469 O HOH A 157 37.770 16.970 40.700 1.00 0.00 O +HETATM 470 H1 HOH A 157 38.390 16.990 39.971 1.00 0.00 H +HETATM 471 H2 HOH A 157 38.181 16.406 41.353 1.00 0.00 H +HETATM 472 O HOH A 158 20.332 8.906 24.932 1.00 0.00 O +HETATM 473 H1 HOH A 158 20.661 8.529 24.116 1.00 0.00 H +HETATM 474 H2 HOH A 158 21.026 9.494 25.224 1.00 0.00 H +HETATM 475 O HOH A 159 19.913 40.848 43.124 1.00 0.00 O +HETATM 476 H1 HOH A 159 19.615 39.968 43.358 1.00 0.00 H +HETATM 477 H2 HOH A 159 20.571 40.707 42.445 1.00 0.00 H +HETATM 478 O HOH A 160 34.903 15.713 44.966 1.00 0.00 O +HETATM 479 H1 HOH A 160 35.157 14.856 45.309 1.00 0.00 H +HETATM 480 H2 HOH A 160 35.256 16.339 45.596 1.00 0.00 H +HETATM 481 O HOH A 161 16.756 4.892 32.410 1.00 0.00 O +HETATM 482 H1 HOH A 161 17.588 4.435 32.531 1.00 0.00 H +HETATM 483 H2 HOH A 161 16.267 4.346 31.797 1.00 0.00 H +HETATM 484 O HOH A 162 20.926 29.788 22.021 1.00 0.00 O +HETATM 485 H1 HOH A 162 20.371 29.944 22.785 1.00 0.00 H +HETATM 486 H2 HOH A 162 20.506 29.065 21.560 1.00 0.00 H +HETATM 487 O HOH A 163 46.571 5.620 8.627 1.00 0.00 O +HETATM 488 H1 HOH A 163 45.774 6.150 8.622 1.00 0.00 H +HETATM 489 H2 HOH A 163 46.344 4.838 8.126 1.00 0.00 H +HETATM 490 O HOH A 164 27.339 13.897 10.465 1.00 0.00 O +HETATM 491 H1 HOH A 164 26.823 13.481 9.773 1.00 0.00 H +HETATM 492 H2 HOH A 164 27.585 14.747 10.105 1.00 0.00 H +HETATM 493 O HOH A 165 31.281 11.457 16.843 1.00 0.00 O +HETATM 494 H1 HOH A 165 31.381 12.270 17.339 1.00 0.00 H +HETATM 495 H2 HOH A 165 30.456 11.086 17.152 1.00 0.00 H +HETATM 496 O HOH A 166 11.629 43.905 25.743 1.00 0.00 O +HETATM 497 H1 HOH A 166 11.144 44.318 25.029 1.00 0.00 H +HETATM 498 H2 HOH A 166 12.297 44.544 25.983 1.00 0.00 H +HETATM 499 O HOH A 167 27.593 49.424 46.476 1.00 0.00 O +HETATM 500 H1 HOH A 167 26.866 49.956 46.800 1.00 0.00 H +HETATM 501 H2 HOH A 167 28.221 49.409 47.196 1.00 0.00 H +HETATM 502 O HOH A 168 7.488 38.316 1.522 1.00 0.00 O +HETATM 503 H1 HOH A 168 8.039 37.540 1.632 1.00 0.00 H +HETATM 504 H2 HOH A 168 8.098 39.051 1.544 1.00 0.00 H +HETATM 505 O HOH A 169 27.930 3.077 22.804 1.00 0.00 O +HETATM 506 H1 HOH A 169 26.987 2.957 22.693 1.00 0.00 H +HETATM 507 H2 HOH A 169 28.318 2.674 22.029 1.00 0.00 H +HETATM 508 O HOH A 170 22.588 29.803 25.328 1.00 0.00 O +HETATM 509 H1 HOH A 170 21.955 30.513 25.222 1.00 0.00 H +HETATM 510 H2 HOH A 170 22.778 29.786 26.264 1.00 0.00 H +HETATM 511 O HOH A 171 25.079 2.225 6.224 1.00 0.00 O +HETATM 512 H1 HOH A 171 24.301 2.512 5.746 1.00 0.00 H +HETATM 513 H2 HOH A 171 25.796 2.730 5.844 1.00 0.00 H +HETATM 514 O HOH A 172 43.046 26.916 5.457 1.00 0.00 O +HETATM 515 H1 HOH A 172 43.690 26.899 6.164 1.00 0.00 H +HETATM 516 H2 HOH A 172 42.805 26.001 5.327 1.00 0.00 H +HETATM 517 O HOH A 173 42.017 2.030 33.274 1.00 0.00 O +HETATM 518 H1 HOH A 173 41.953 2.026 32.319 1.00 0.00 H +HETATM 519 H2 HOH A 173 41.156 1.744 33.575 1.00 0.00 H +HETATM 520 O HOH A 174 38.595 41.652 23.812 1.00 0.00 O +HETATM 521 H1 HOH A 174 38.786 40.916 23.230 1.00 0.00 H +HETATM 522 H2 HOH A 174 37.846 42.089 23.411 1.00 0.00 H +HETATM 523 O HOH A 175 16.200 44.305 42.349 1.00 0.00 O +HETATM 524 H1 HOH A 175 15.472 44.103 42.937 1.00 0.00 H +HETATM 525 H2 HOH A 175 15.925 45.096 41.888 1.00 0.00 H +HETATM 526 O HOH A 176 4.993 29.996 4.393 1.00 0.00 O +HETATM 527 H1 HOH A 176 5.739 29.751 4.940 1.00 0.00 H +HETATM 528 H2 HOH A 176 5.380 30.247 3.556 1.00 0.00 H +HETATM 529 O HOH A 177 3.473 49.333 39.885 1.00 0.00 O +HETATM 530 H1 HOH A 177 4.355 49.360 40.256 1.00 0.00 H +HETATM 531 H2 HOH A 177 2.983 49.988 40.379 1.00 0.00 H +HETATM 532 O HOH A 178 14.655 12.992 2.773 1.00 0.00 O +HETATM 533 H1 HOH A 178 15.231 13.741 2.929 1.00 0.00 H +HETATM 534 H2 HOH A 178 13.786 13.299 3.023 1.00 0.00 H +HETATM 535 O HOH A 179 43.176 23.824 5.206 1.00 0.00 O +HETATM 536 H1 HOH A 179 42.999 22.997 5.654 1.00 0.00 H +HETATM 537 H2 HOH A 179 42.849 23.693 4.318 1.00 0.00 H +HETATM 538 O HOH A 180 5.085 4.543 3.763 1.00 0.00 O +HETATM 539 H1 HOH A 180 4.738 5.299 4.237 1.00 0.00 H +HETATM 540 H2 HOH A 180 4.670 3.788 4.177 1.00 0.00 H +HETATM 541 O HOH A 181 49.920 46.860 39.697 1.00 0.00 O +HETATM 542 H1 HOH A 181 49.453 47.197 40.462 1.00 0.00 H +HETATM 543 H2 HOH A 181 49.996 45.921 39.854 1.00 0.00 H +HETATM 544 O HOH A 182 13.467 6.961 32.688 1.00 0.00 O +HETATM 545 H1 HOH A 182 13.391 6.127 32.225 1.00 0.00 H +HETATM 546 H2 HOH A 182 12.870 7.548 32.226 1.00 0.00 H +HETATM 547 O HOH A 183 32.681 32.570 2.170 1.00 0.00 O +HETATM 548 H1 HOH A 183 31.816 32.673 2.568 1.00 0.00 H +HETATM 549 H2 HOH A 183 32.524 32.639 1.231 1.00 0.00 H +HETATM 550 O HOH A 184 30.853 7.823 25.435 1.00 0.00 O +HETATM 551 H1 HOH A 184 30.277 7.067 25.320 1.00 0.00 H +HETATM 552 H2 HOH A 184 30.466 8.313 26.158 1.00 0.00 H +HETATM 553 O HOH A 185 1.430 4.582 47.854 1.00 0.00 O +HETATM 554 H1 HOH A 185 0.995 5.062 48.559 1.00 0.00 H +HETATM 555 H2 HOH A 185 1.201 3.667 48.008 1.00 0.00 H +HETATM 556 O HOH A 186 30.226 37.405 24.165 1.00 0.00 O +HETATM 557 H1 HOH A 186 29.723 36.592 24.217 1.00 0.00 H +HETATM 558 H2 HOH A 186 31.136 37.134 24.271 1.00 0.00 H +HETATM 559 O HOH A 187 22.862 37.691 5.296 1.00 0.00 O +HETATM 560 H1 HOH A 187 23.478 37.523 6.010 1.00 0.00 H +HETATM 561 H2 HOH A 187 22.556 38.583 5.447 1.00 0.00 H +HETATM 562 O HOH A 188 40.674 39.983 41.945 1.00 0.00 O +HETATM 563 H1 HOH A 188 39.952 39.551 41.488 1.00 0.00 H +HETATM 564 H2 HOH A 188 40.717 40.855 41.557 1.00 0.00 H +HETATM 565 O HOH A 189 11.523 0.251 34.418 1.00 0.00 O +HETATM 566 H1 HOH A 189 11.552 1.203 34.523 1.00 0.00 H +HETATM 567 H2 HOH A 189 12.332 0.034 33.959 1.00 0.00 H +HETATM 568 O HOH A 190 1.773 22.373 3.296 1.00 0.00 O +HETATM 569 H1 HOH A 190 2.003 21.712 3.949 1.00 0.00 H +HETATM 570 H2 HOH A 190 2.171 23.179 3.617 1.00 0.00 H +HETATM 571 O HOH A 191 48.516 26.257 29.814 1.00 0.00 O +HETATM 572 H1 HOH A 191 49.335 26.730 29.959 1.00 0.00 H +HETATM 573 H2 HOH A 191 47.838 26.929 29.864 1.00 0.00 H +HETATM 574 O HOH A 192 48.953 31.403 4.436 1.00 0.00 O +HETATM 575 H1 HOH A 192 48.478 32.172 4.118 1.00 0.00 H +HETATM 576 H2 HOH A 192 49.079 30.860 3.660 1.00 0.00 H +HETATM 577 O HOH A 193 9.456 5.978 43.179 1.00 0.00 O +HETATM 578 H1 HOH A 193 8.979 6.259 43.960 1.00 0.00 H +HETATM 579 H2 HOH A 193 9.297 6.669 42.539 1.00 0.00 H +HETATM 580 O HOH A 194 31.701 9.900 37.973 1.00 0.00 O +HETATM 581 H1 HOH A 194 31.991 10.601 38.557 1.00 0.00 H +HETATM 582 H2 HOH A 194 30.793 9.739 38.221 1.00 0.00 H +HETATM 583 O HOH A 195 28.190 36.953 9.904 1.00 0.00 O +HETATM 584 H1 HOH A 195 27.972 37.357 9.064 1.00 0.00 H +HETATM 585 H2 HOH A 195 28.220 37.682 10.521 1.00 0.00 H +HETATM 586 O HOH A 196 17.262 25.041 12.174 1.00 0.00 O +HETATM 587 H1 HOH A 196 17.569 24.489 11.455 1.00 0.00 H +HETATM 588 H2 HOH A 196 16.388 25.321 11.908 1.00 0.00 H +HETATM 589 O HOH A 197 39.014 22.758 12.611 1.00 0.00 O +HETATM 590 H1 HOH A 197 39.097 22.274 11.789 1.00 0.00 H +HETATM 591 H2 HOH A 197 38.732 22.105 13.249 1.00 0.00 H +HETATM 592 O HOH A 198 39.306 24.018 2.933 1.00 0.00 O +HETATM 593 H1 HOH A 198 39.429 23.069 2.976 1.00 0.00 H +HETATM 594 H2 HOH A 198 38.692 24.150 2.213 1.00 0.00 H +HETATM 595 O HOH A 199 28.771 49.695 4.931 1.00 0.00 O +HETATM 596 H1 HOH A 199 29.215 49.569 5.770 1.00 0.00 H +HETATM 597 H2 HOH A 199 27.896 50.000 5.165 1.00 0.00 H +HETATM 598 O HOH A 200 10.530 26.023 15.999 1.00 0.00 O +HETATM 599 H1 HOH A 200 9.654 26.032 15.614 1.00 0.00 H +HETATM 600 H2 HOH A 200 10.936 26.832 15.695 1.00 0.00 H +HETATM 601 O HOH A 201 24.417 25.009 1.612 1.00 0.00 O +HETATM 602 H1 HOH A 201 24.564 25.877 1.235 1.00 0.00 H +HETATM 603 H2 HOH A 201 23.681 25.127 2.209 1.00 0.00 H +HETATM 604 O HOH A 202 9.546 41.461 48.203 1.00 0.00 O +HETATM 605 H1 HOH A 202 9.050 41.833 48.933 1.00 0.00 H +HETATM 606 H2 HOH A 202 9.653 40.539 48.429 1.00 0.00 H +HETATM 607 O HOH A 203 16.056 32.958 11.056 1.00 0.00 O +HETATM 608 H1 HOH A 203 15.565 32.495 10.378 1.00 0.00 H +HETATM 609 H2 HOH A 203 15.984 33.881 10.818 1.00 0.00 H +HETATM 610 O HOH A 204 10.169 24.718 30.067 1.00 0.00 O +HETATM 611 H1 HOH A 204 9.679 24.897 29.265 1.00 0.00 H +HETATM 612 H2 HOH A 204 10.010 23.793 30.247 1.00 0.00 H +HETATM 613 O HOH A 205 49.646 43.995 44.122 1.00 0.00 O +HETATM 614 H1 HOH A 205 49.398 44.688 44.735 1.00 0.00 H +HETATM 615 H2 HOH A 205 49.244 43.204 44.476 1.00 0.00 H +HETATM 616 O HOH A 206 23.292 31.088 29.956 1.00 0.00 O +HETATM 617 H1 HOH A 206 23.270 31.292 29.021 1.00 0.00 H +HETATM 618 H2 HOH A 206 23.823 31.781 30.343 1.00 0.00 H +HETATM 619 O HOH A 207 21.321 4.258 15.291 1.00 0.00 O +HETATM 620 H1 HOH A 207 21.469 3.639 14.575 1.00 0.00 H +HETATM 621 H2 HOH A 207 20.633 4.837 14.970 1.00 0.00 H +HETATM 622 O HOH A 208 45.943 25.910 40.486 1.00 0.00 O +HETATM 623 H1 HOH A 208 45.493 26.516 39.897 1.00 0.00 H +HETATM 624 H2 HOH A 208 46.835 25.862 40.147 1.00 0.00 H +HETATM 625 O HOH A 209 23.763 21.646 21.049 1.00 0.00 O +HETATM 626 H1 HOH A 209 24.190 22.500 21.120 1.00 0.00 H +HETATM 627 H2 HOH A 209 24.428 21.073 20.673 1.00 0.00 H +HETATM 628 O HOH A 210 20.855 27.815 1.501 1.00 0.00 O +HETATM 629 H1 HOH A 210 21.576 27.617 2.099 1.00 0.00 H +HETATM 630 H2 HOH A 210 20.284 28.399 1.997 1.00 0.00 H +HETATM 631 O HOH A 211 24.108 37.417 9.267 1.00 0.00 O +HETATM 632 H1 HOH A 211 23.281 37.370 8.786 1.00 0.00 H +HETATM 633 H2 HOH A 211 24.117 38.293 9.648 1.00 0.00 H +HETATM 634 O HOH A 212 25.984 3.490 13.636 1.00 0.00 O +HETATM 635 H1 HOH A 212 25.368 2.881 14.043 1.00 0.00 H +HETATM 636 H2 HOH A 212 26.045 3.201 12.727 1.00 0.00 H +HETATM 637 O HOH A 213 3.720 24.943 2.909 1.00 0.00 O +HETATM 638 H1 HOH A 213 3.252 24.515 2.192 1.00 0.00 H +HETATM 639 H2 HOH A 213 4.124 24.227 3.396 1.00 0.00 H +HETATM 640 O HOH A 214 20.947 49.086 28.589 1.00 0.00 O +HETATM 641 H1 HOH A 214 20.279 49.751 28.758 1.00 0.00 H +HETATM 642 H2 HOH A 214 20.502 48.424 28.064 1.00 0.00 H +HETATM 643 O HOH A 215 47.409 30.486 45.729 1.00 0.00 O +HETATM 644 H1 HOH A 215 47.339 30.757 46.645 1.00 0.00 H +HETATM 645 H2 HOH A 215 48.072 29.799 45.731 1.00 0.00 H +HETATM 646 O HOH A 216 3.064 33.066 35.397 1.00 0.00 O +HETATM 647 H1 HOH A 216 3.249 33.762 34.766 1.00 0.00 H +HETATM 648 H2 HOH A 216 3.227 33.464 36.250 1.00 0.00 H +HETATM 649 O HOH A 217 41.111 49.499 25.079 1.00 0.00 O +HETATM 650 H1 HOH A 217 41.237 48.558 24.953 1.00 0.00 H +HETATM 651 H2 HOH A 217 41.645 49.715 25.841 1.00 0.00 H +HETATM 652 O HOH A 218 40.002 42.842 31.581 1.00 0.00 O +HETATM 653 H1 HOH A 218 40.050 43.663 32.072 1.00 0.00 H +HETATM 654 H2 HOH A 218 40.430 42.199 32.143 1.00 0.00 H +HETATM 655 O HOH A 219 11.100 16.528 7.630 1.00 0.00 O +HETATM 656 H1 HOH A 219 11.530 15.922 7.025 1.00 0.00 H +HETATM 657 H2 HOH A 219 10.643 17.149 7.066 1.00 0.00 H +HETATM 658 O HOH A 220 8.327 19.626 37.582 1.00 0.00 O +HETATM 659 H1 HOH A 220 8.540 20.009 36.731 1.00 0.00 H +HETATM 660 H2 HOH A 220 9.174 19.412 37.969 1.00 0.00 H +HETATM 661 O HOH A 221 8.611 32.444 38.427 1.00 0.00 O +HETATM 662 H1 HOH A 221 9.386 32.371 38.985 1.00 0.00 H +HETATM 663 H2 HOH A 221 8.647 33.333 38.079 1.00 0.00 H +HETATM 664 O HOH A 222 32.992 13.476 19.962 1.00 0.00 O +HETATM 665 H1 HOH A 222 32.991 12.665 20.470 1.00 0.00 H +HETATM 666 H2 HOH A 222 33.589 14.055 20.432 1.00 0.00 H +HETATM 667 O HOH A 223 46.724 33.958 21.015 1.00 0.00 O +HETATM 668 H1 HOH A 223 46.679 34.356 20.146 1.00 0.00 H +HETATM 669 H2 HOH A 223 47.567 33.508 21.031 1.00 0.00 H +HETATM 670 O HOH A 224 7.194 33.808 26.261 1.00 0.00 O +HETATM 671 H1 HOH A 224 6.240 33.873 26.214 1.00 0.00 H +HETATM 672 H2 HOH A 224 7.366 32.878 26.397 1.00 0.00 H +HETATM 673 O HOH A 225 8.135 41.762 30.866 1.00 0.00 O +HETATM 674 H1 HOH A 225 7.579 42.479 30.560 1.00 0.00 H +HETATM 675 H2 HOH A 225 7.586 41.276 31.478 1.00 0.00 H +HETATM 676 O HOH A 226 24.786 22.809 15.681 1.00 0.00 O +HETATM 677 H1 HOH A 226 24.469 23.592 15.230 1.00 0.00 H +HETATM 678 H2 HOH A 226 24.570 22.088 15.092 1.00 0.00 H +HETATM 679 O HOH A 227 9.390 48.700 12.541 1.00 0.00 O +HETATM 680 H1 HOH A 227 9.275 49.316 13.266 1.00 0.00 H +HETATM 681 H2 HOH A 227 9.347 47.837 12.949 1.00 0.00 H +HETATM 682 O HOH A 228 26.651 37.376 44.836 1.00 0.00 O +HETATM 683 H1 HOH A 228 26.908 36.600 45.334 1.00 0.00 H +HETATM 684 H2 HOH A 228 26.316 37.033 44.009 1.00 0.00 H +HETATM 685 O HOH A 229 46.070 2.407 17.247 1.00 0.00 O +HETATM 686 H1 HOH A 229 46.868 2.492 16.724 1.00 0.00 H +HETATM 687 H2 HOH A 229 45.639 1.626 16.904 1.00 0.00 H +HETATM 688 O HOH A 230 42.495 37.411 21.587 1.00 0.00 O +HETATM 689 H1 HOH A 230 42.178 36.673 21.066 1.00 0.00 H +HETATM 690 H2 HOH A 230 41.703 37.869 21.864 1.00 0.00 H +HETATM 691 O HOH A 231 22.092 33.705 44.529 1.00 0.00 O +HETATM 692 H1 HOH A 231 22.847 33.380 45.019 1.00 0.00 H +HETATM 693 H2 HOH A 231 21.433 33.018 44.617 1.00 0.00 H +HETATM 694 O HOH A 232 15.949 3.189 21.628 1.00 0.00 O +HETATM 695 H1 HOH A 232 15.480 3.488 20.848 1.00 0.00 H +HETATM 696 H2 HOH A 232 16.826 3.556 21.538 1.00 0.00 H +HETATM 697 O HOH A 233 44.107 47.629 38.976 1.00 0.00 O +HETATM 698 H1 HOH A 233 44.552 48.455 39.166 1.00 0.00 H +HETATM 699 H2 HOH A 233 43.524 47.492 39.721 1.00 0.00 H +HETATM 700 O HOH A 234 49.993 33.094 37.445 1.00 0.00 O +HETATM 701 H1 HOH A 234 49.409 32.397 37.145 1.00 0.00 H +HETATM 702 H2 HOH A 234 49.769 33.847 36.901 1.00 0.00 H +HETATM 703 O HOH A 235 26.841 6.559 12.164 1.00 0.00 O +HETATM 704 H1 HOH A 235 26.902 7.283 11.540 1.00 0.00 H +HETATM 705 H2 HOH A 235 27.379 5.867 11.785 1.00 0.00 H +HETATM 706 O HOH A 236 49.478 25.544 32.415 1.00 0.00 O +HETATM 707 H1 HOH A 236 49.343 24.895 31.724 1.00 0.00 H +HETATM 708 H2 HOH A 236 50.000 26.230 32.004 1.00 0.00 H +HETATM 709 O HOH A 237 44.802 47.887 15.447 1.00 0.00 O +HETATM 710 H1 HOH A 237 45.029 47.292 14.733 1.00 0.00 H +HETATM 711 H2 HOH A 237 43.919 48.187 15.241 1.00 0.00 H +HETATM 712 O HOH A 238 36.338 36.398 26.144 1.00 0.00 O +HETATM 713 H1 HOH A 238 37.125 36.085 25.697 1.00 0.00 H +HETATM 714 H2 HOH A 238 36.497 36.215 27.068 1.00 0.00 H +HETATM 715 O HOH A 239 47.968 42.245 9.473 1.00 0.00 O +HETATM 716 H1 HOH A 239 47.845 41.299 9.556 1.00 0.00 H +HETATM 717 H2 HOH A 239 47.223 42.540 8.953 1.00 0.00 H +HETATM 718 O HOH A 240 0.920 2.386 6.555 1.00 0.00 O +HETATM 719 H1 HOH A 240 1.303 2.603 7.406 1.00 0.00 H +HETATM 720 H2 HOH A 240 0.553 3.208 6.239 1.00 0.00 H +HETATM 721 O HOH A 241 19.757 22.689 38.075 1.00 0.00 O +HETATM 722 H1 HOH A 241 20.100 23.185 37.331 1.00 0.00 H +HETATM 723 H2 HOH A 241 19.583 21.817 37.724 1.00 0.00 H +HETATM 724 O HOH A 242 4.961 16.536 25.784 1.00 0.00 O +HETATM 725 H1 HOH A 242 5.816 16.910 25.571 1.00 0.00 H +HETATM 726 H2 HOH A 242 4.821 15.862 25.122 1.00 0.00 H +HETATM 727 O HOH A 243 4.778 33.764 3.987 1.00 0.00 O +HETATM 728 H1 HOH A 243 5.297 34.388 3.479 1.00 0.00 H +HETATM 729 H2 HOH A 243 4.078 33.494 3.395 1.00 0.00 H +HETATM 730 O HOH A 244 40.482 45.841 25.384 1.00 0.00 O +HETATM 731 H1 HOH A 244 39.828 45.174 25.593 1.00 0.00 H +HETATM 732 H2 HOH A 244 40.047 46.672 25.565 1.00 0.00 H +HETATM 733 O HOH A 245 8.226 3.152 7.200 1.00 0.00 O +HETATM 734 H1 HOH A 245 9.004 2.595 7.202 1.00 0.00 H +HETATM 735 H2 HOH A 245 8.503 3.953 6.760 1.00 0.00 H +HETATM 736 O HOH A 246 16.814 36.361 43.840 1.00 0.00 O +HETATM 737 H1 HOH A 246 17.170 35.478 43.742 1.00 0.00 H +HETATM 738 H2 HOH A 246 17.411 36.796 44.446 1.00 0.00 H +HETATM 739 O HOH A 247 12.467 39.184 43.949 1.00 0.00 O +HETATM 740 H1 HOH A 247 11.670 39.482 43.510 1.00 0.00 H +HETATM 741 H2 HOH A 247 13.172 39.673 43.529 1.00 0.00 H +HETATM 742 O HOH A 248 45.796 46.573 8.069 1.00 0.00 O +HETATM 743 H1 HOH A 248 46.209 46.854 7.252 1.00 0.00 H +HETATM 744 H2 HOH A 248 45.911 45.625 8.084 1.00 0.00 H +HETATM 745 O HOH A 249 31.636 17.425 3.673 1.00 0.00 O +HETATM 746 H1 HOH A 249 32.420 16.883 3.761 1.00 0.00 H +HETATM 747 H2 HOH A 249 30.973 16.836 3.318 1.00 0.00 H +HETATM 748 O HOH A 250 33.046 2.496 20.363 1.00 0.00 O +HETATM 749 H1 HOH A 250 33.609 2.155 19.668 1.00 0.00 H +HETATM 750 H2 HOH A 250 32.305 1.894 20.391 1.00 0.00 H +HETATM 751 O HOH A 251 22.488 47.553 16.015 1.00 0.00 O +HETATM 752 H1 HOH A 251 22.762 47.379 15.114 1.00 0.00 H +HETATM 753 H2 HOH A 251 21.591 47.230 16.061 1.00 0.00 H +HETATM 754 O HOH A 252 32.223 48.328 19.335 1.00 0.00 O +HETATM 755 H1 HOH A 252 32.516 49.240 19.324 1.00 0.00 H +HETATM 756 H2 HOH A 252 32.680 47.937 20.078 1.00 0.00 H +HETATM 757 O HOH A 253 39.221 15.712 12.464 1.00 0.00 O +HETATM 758 H1 HOH A 253 39.487 16.070 11.617 1.00 0.00 H +HETATM 759 H2 HOH A 253 39.252 14.764 12.346 1.00 0.00 H +HETATM 760 O HOH A 254 49.371 12.566 25.498 1.00 0.00 O +HETATM 761 H1 HOH A 254 50.000 13.280 25.603 1.00 0.00 H +HETATM 762 H2 HOH A 254 48.585 12.984 25.152 1.00 0.00 H +HETATM 763 O HOH A 255 45.767 20.725 4.049 1.00 0.00 O +HETATM 764 H1 HOH A 255 45.899 21.661 4.201 1.00 0.00 H +HETATM 765 H2 HOH A 255 46.636 20.340 4.144 1.00 0.00 H +HETATM 766 O HOH A 256 8.350 30.570 35.016 1.00 0.00 O +HETATM 767 H1 HOH A 256 8.545 31.304 35.600 1.00 0.00 H +HETATM 768 H2 HOH A 256 7.448 30.331 35.223 1.00 0.00 H +HETATM 769 O HOH A 257 6.668 2.583 17.425 1.00 0.00 O +HETATM 770 H1 HOH A 257 6.375 3.493 17.478 1.00 0.00 H +HETATM 771 H2 HOH A 257 5.862 2.069 17.439 1.00 0.00 H +HETATM 772 O HOH A 258 2.896 25.375 36.149 1.00 0.00 O +HETATM 773 H1 HOH A 258 3.799 25.483 35.851 1.00 0.00 H +HETATM 774 H2 HOH A 258 2.533 24.701 35.577 1.00 0.00 H +HETATM 775 O HOH A 259 37.926 46.308 28.242 1.00 0.00 O +HETATM 776 H1 HOH A 259 37.760 47.226 28.025 1.00 0.00 H +HETATM 777 H2 HOH A 259 38.650 46.334 28.865 1.00 0.00 H +HETATM 778 O HOH A 260 6.359 32.728 46.267 1.00 0.00 O +HETATM 779 H1 HOH A 260 7.261 32.587 46.555 1.00 0.00 H +HETATM 780 H2 HOH A 260 6.250 33.677 46.273 1.00 0.00 H +HETATM 781 O HOH A 261 35.511 30.025 15.336 1.00 0.00 O +HETATM 782 H1 HOH A 261 34.644 29.644 15.479 1.00 0.00 H +HETATM 783 H2 HOH A 261 36.080 29.569 15.953 1.00 0.00 H +HETATM 784 O HOH A 262 10.205 33.369 33.228 1.00 0.00 O +HETATM 785 H1 HOH A 262 10.445 32.547 32.800 1.00 0.00 H +HETATM 786 H2 HOH A 262 10.930 33.961 33.037 1.00 0.00 H +HETATM 787 O HOH A 263 13.272 34.118 7.111 1.00 0.00 O +HETATM 788 H1 HOH A 263 12.599 34.034 7.788 1.00 0.00 H +HETATM 789 H2 HOH A 263 14.060 33.752 7.508 1.00 0.00 H +HETATM 790 O HOH A 264 20.925 4.120 41.968 1.00 0.00 O +HETATM 791 H1 HOH A 264 20.815 4.206 41.021 1.00 0.00 H +HETATM 792 H2 HOH A 264 21.408 4.902 42.228 1.00 0.00 H +HETATM 793 O HOH A 265 15.922 44.150 37.173 1.00 0.00 O +HETATM 794 H1 HOH A 265 15.469 44.775 36.607 1.00 0.00 H +HETATM 795 H2 HOH A 265 16.570 43.736 36.606 1.00 0.00 H +HETATM 796 O HOH A 266 12.918 24.815 25.567 1.00 0.00 O +HETATM 797 H1 HOH A 266 12.389 24.170 25.098 1.00 0.00 H +HETATM 798 H2 HOH A 266 12.965 25.565 24.976 1.00 0.00 H +HETATM 799 O HOH A 267 43.154 0.800 18.471 1.00 0.00 O +HETATM 800 H1 HOH A 267 43.152 1.716 18.193 1.00 0.00 H +HETATM 801 H2 HOH A 267 43.517 0.816 19.354 1.00 0.00 H +HETATM 802 O HOH A 268 12.343 6.684 49.427 1.00 0.00 O +HETATM 803 H1 HOH A 268 12.251 7.448 49.997 1.00 0.00 H +HETATM 804 H2 HOH A 268 11.742 6.037 49.790 1.00 0.00 H +HETATM 805 O HOH A 269 27.065 7.953 36.916 1.00 0.00 O +HETATM 806 H1 HOH A 269 27.819 8.452 36.600 1.00 0.00 H +HETATM 807 H2 HOH A 269 26.959 7.248 36.281 1.00 0.00 H +HETATM 808 O HOH A 270 46.680 5.017 2.258 1.00 0.00 O +HETATM 809 H1 HOH A 270 45.904 4.541 2.553 1.00 0.00 H +HETATM 810 H2 HOH A 270 47.336 4.852 2.933 1.00 0.00 H +HETATM 811 O HOH A 271 37.122 27.106 20.471 1.00 0.00 O +HETATM 812 H1 HOH A 271 37.820 27.598 20.904 1.00 0.00 H +HETATM 813 H2 HOH A 271 36.341 27.644 20.586 1.00 0.00 H +HETATM 814 O HOH A 272 36.262 32.606 23.681 1.00 0.00 O +HETATM 815 H1 HOH A 272 36.864 32.173 24.287 1.00 0.00 H +HETATM 816 H2 HOH A 272 36.525 33.524 23.695 1.00 0.00 H +HETATM 817 O HOH A 273 37.707 39.043 17.556 1.00 0.00 O +HETATM 818 H1 HOH A 273 36.884 39.436 17.264 1.00 0.00 H +HETATM 819 H2 HOH A 273 37.864 39.425 18.418 1.00 0.00 H +HETATM 820 O HOH A 274 34.521 24.436 22.560 1.00 0.00 O +HETATM 821 H1 HOH A 274 34.768 24.142 23.437 1.00 0.00 H +HETATM 822 H2 HOH A 274 33.595 24.214 22.483 1.00 0.00 H +HETATM 823 O HOH A 275 20.063 26.056 41.881 1.00 0.00 O +HETATM 824 H1 HOH A 275 19.214 26.157 42.312 1.00 0.00 H +HETATM 825 H2 HOH A 275 20.161 25.114 41.757 1.00 0.00 H +HETATM 826 O HOH A 276 35.555 44.832 23.361 1.00 0.00 O +HETATM 827 H1 HOH A 276 36.257 44.557 23.951 1.00 0.00 H +HETATM 828 H2 HOH A 276 35.153 45.581 23.796 1.00 0.00 H +HETATM 829 O HOH A 277 14.997 34.758 23.151 1.00 0.00 O +HETATM 830 H1 HOH A 277 15.427 35.497 23.581 1.00 0.00 H +HETATM 831 H2 HOH A 277 14.504 34.327 23.846 1.00 0.00 H +HETATM 832 O HOH A 278 48.101 18.597 19.776 1.00 0.00 O +HETATM 833 H1 HOH A 278 48.797 18.693 19.126 1.00 0.00 H +HETATM 834 H2 HOH A 278 47.373 18.208 19.294 1.00 0.00 H +HETATM 835 O HOH A 279 17.625 0.722 19.204 1.00 0.00 O +HETATM 836 H1 HOH A 279 17.554 0.371 18.316 1.00 0.00 H +HETATM 837 H2 HOH A 279 18.511 1.074 19.255 1.00 0.00 H +HETATM 838 O HOH A 280 16.838 33.485 23.198 1.00 0.00 O +HETATM 839 H1 HOH A 280 16.770 33.038 24.042 1.00 0.00 H +HETATM 840 H2 HOH A 280 17.775 33.612 23.066 1.00 0.00 H +HETATM 841 O HOH A 281 44.653 15.947 48.499 1.00 0.00 O +HETATM 842 H1 HOH A 281 43.917 15.694 47.941 1.00 0.00 H +HETATM 843 H2 HOH A 281 44.955 16.778 48.137 1.00 0.00 H +HETATM 844 O HOH A 282 7.923 37.987 9.095 1.00 0.00 O +HETATM 845 H1 HOH A 282 8.552 38.090 9.809 1.00 0.00 H +HETATM 846 H2 HOH A 282 7.427 38.804 9.091 1.00 0.00 H +HETATM 847 O HOH A 283 8.880 26.008 25.241 1.00 0.00 O +HETATM 848 H1 HOH A 283 9.802 25.754 25.197 1.00 0.00 H +HETATM 849 H2 HOH A 283 8.467 25.325 25.766 1.00 0.00 H +HETATM 850 O HOH A 284 42.802 36.005 10.941 1.00 0.00 O +HETATM 851 H1 HOH A 284 42.859 35.282 10.316 1.00 0.00 H +HETATM 852 H2 HOH A 284 43.044 36.779 10.436 1.00 0.00 H +HETATM 853 O HOH A 285 26.675 11.161 24.738 1.00 0.00 O +HETATM 854 H1 HOH A 285 26.446 10.835 23.868 1.00 0.00 H +HETATM 855 H2 HOH A 285 26.403 12.077 24.732 1.00 0.00 H +HETATM 856 O HOH A 286 39.857 27.830 43.979 1.00 0.00 O +HETATM 857 H1 HOH A 286 39.866 28.770 44.163 1.00 0.00 H +HETATM 858 H2 HOH A 286 39.871 27.415 44.839 1.00 0.00 H +HETATM 859 O HOH A 287 23.107 4.344 0.966 1.00 0.00 O +HETATM 860 H1 HOH A 287 23.301 4.267 0.031 1.00 0.00 H +HETATM 861 H2 HOH A 287 22.250 4.765 1.000 1.00 0.00 H +HETATM 862 O HOH A 288 23.338 29.767 20.894 1.00 0.00 O +HETATM 863 H1 HOH A 288 22.870 29.664 20.065 1.00 0.00 H +HETATM 864 H2 HOH A 288 23.403 28.881 21.246 1.00 0.00 H +HETATM 865 O HOH A 289 15.541 36.576 15.661 1.00 0.00 O +HETATM 866 H1 HOH A 289 16.305 36.097 15.984 1.00 0.00 H +HETATM 867 H2 HOH A 289 14.875 35.905 15.527 1.00 0.00 H +HETATM 868 O HOH A 290 42.254 28.010 22.939 1.00 0.00 O +HETATM 869 H1 HOH A 290 42.306 28.755 23.537 1.00 0.00 H +HETATM 870 H2 HOH A 290 41.938 27.288 23.479 1.00 0.00 H +HETATM 871 O HOH A 291 5.107 32.066 36.400 1.00 0.00 O +HETATM 872 H1 HOH A 291 5.855 31.833 36.951 1.00 0.00 H +HETATM 873 H2 HOH A 291 5.426 32.779 35.849 1.00 0.00 H +HETATM 874 O HOH A 292 20.963 48.896 12.843 1.00 0.00 O +HETATM 875 H1 HOH A 292 21.717 49.111 12.294 1.00 0.00 H +HETATM 876 H2 HOH A 292 20.727 48.005 12.592 1.00 0.00 H +HETATM 877 O HOH A 293 27.815 41.307 15.592 1.00 0.00 O +HETATM 878 H1 HOH A 293 27.201 41.776 16.157 1.00 0.00 H +HETATM 879 H2 HOH A 293 27.864 40.429 15.964 1.00 0.00 H +HETATM 880 O HOH A 294 14.876 29.051 20.106 1.00 0.00 O +HETATM 881 H1 HOH A 294 15.691 28.559 20.206 1.00 0.00 H +HETATM 882 H2 HOH A 294 14.245 28.410 19.784 1.00 0.00 H +HETATM 883 O HOH A 295 24.779 16.551 40.490 1.00 0.00 O +HETATM 884 H1 HOH A 295 24.797 17.183 41.208 1.00 0.00 H +HETATM 885 H2 HOH A 295 24.315 16.999 39.785 1.00 0.00 H +HETATM 886 O HOH A 296 0.003 18.378 44.475 1.00 0.00 O +HETATM 887 H1 HOH A 296 0.187 17.473 44.729 1.00 0.00 H +HETATM 888 H2 HOH A 296 0.838 18.713 44.153 1.00 0.00 H +HETATM 889 O HOH A 297 41.377 5.565 5.476 1.00 0.00 O +HETATM 890 H1 HOH A 297 40.764 5.148 6.082 1.00 0.00 H +HETATM 891 H2 HOH A 297 42.239 5.397 5.852 1.00 0.00 H +HETATM 892 O HOH A 298 46.676 27.229 12.482 1.00 0.00 O +HETATM 893 H1 HOH A 298 47.275 27.770 11.968 1.00 0.00 H +HETATM 894 H2 HOH A 298 46.621 26.405 12.001 1.00 0.00 H +HETATM 895 O HOH A 299 22.453 6.482 20.946 1.00 0.00 O +HETATM 896 H1 HOH A 299 21.630 6.075 21.220 1.00 0.00 H +HETATM 897 H2 HOH A 299 23.112 6.111 21.530 1.00 0.00 H +HETATM 898 O HOH A 300 47.543 29.422 31.288 1.00 0.00 O +HETATM 899 H1 HOH A 300 48.152 30.139 31.465 1.00 0.00 H +HETATM 900 H2 HOH A 300 47.965 28.649 31.658 1.00 0.00 H +HETATM 901 O HOH A 301 46.131 44.163 34.654 1.00 0.00 O +HETATM 902 H1 HOH A 301 45.851 44.257 35.565 1.00 0.00 H +HETATM 903 H2 HOH A 301 46.638 44.952 34.475 1.00 0.00 H +HETATM 904 O HOH A 302 31.240 14.669 36.268 1.00 0.00 O +HETATM 905 H1 HOH A 302 30.617 15.332 36.566 1.00 0.00 H +HETATM 906 H2 HOH A 302 31.219 13.996 36.945 1.00 0.00 H +HETATM 907 O HOH A 303 17.337 43.568 44.546 1.00 0.00 O +HETATM 908 H1 HOH A 303 18.060 42.942 44.603 1.00 0.00 H +HETATM 909 H2 HOH A 303 17.046 43.682 45.449 1.00 0.00 H +HETATM 910 O HOH A 304 48.897 2.300 47.328 1.00 0.00 O +HETATM 911 H1 HOH A 304 49.533 2.465 48.024 1.00 0.00 H +HETATM 912 H2 HOH A 304 49.415 1.946 46.607 1.00 0.00 H +HETATM 913 O HOH A 305 30.520 9.930 12.039 1.00 0.00 O +HETATM 914 H1 HOH A 305 31.203 9.789 11.383 1.00 0.00 H +HETATM 915 H2 HOH A 305 29.846 9.286 11.829 1.00 0.00 H +HETATM 916 O HOH A 306 22.699 42.527 44.985 1.00 0.00 O +HETATM 917 H1 HOH A 306 22.988 42.219 45.844 1.00 0.00 H +HETATM 918 H2 HOH A 306 22.431 41.736 44.522 1.00 0.00 H +HETATM 919 O HOH A 307 48.081 32.348 35.129 1.00 0.00 O +HETATM 920 H1 HOH A 307 48.933 32.364 34.693 1.00 0.00 H +HETATM 921 H2 HOH A 307 48.016 31.470 35.500 1.00 0.00 H +HETATM 922 O HOH A 308 28.611 1.440 27.509 1.00 0.00 O +HETATM 923 H1 HOH A 308 27.986 1.903 28.066 1.00 0.00 H +HETATM 924 H2 HOH A 308 28.571 0.532 27.803 1.00 0.00 H +HETATM 925 O HOH A 309 7.546 45.010 37.108 1.00 0.00 O +HETATM 926 H1 HOH A 309 8.107 45.412 36.445 1.00 0.00 H +HETATM 927 H2 HOH A 309 7.467 44.097 36.838 1.00 0.00 H +HETATM 928 O HOH A 310 19.541 32.042 32.548 1.00 0.00 O +HETATM 929 H1 HOH A 310 19.074 31.322 32.973 1.00 0.00 H +HETATM 930 H2 HOH A 310 19.128 32.833 32.890 1.00 0.00 H +HETATM 931 O HOH A 311 39.619 31.836 24.409 1.00 0.00 O +HETATM 932 H1 HOH A 311 39.333 30.997 24.768 1.00 0.00 H +HETATM 933 H2 HOH A 311 39.120 32.490 24.895 1.00 0.00 H +HETATM 934 O HOH A 312 38.255 11.232 33.445 1.00 0.00 O +HETATM 935 H1 HOH A 312 38.356 11.831 34.185 1.00 0.00 H +HETATM 936 H2 HOH A 312 38.732 11.649 32.730 1.00 0.00 H +HETATM 937 O HOH A 313 10.471 27.401 48.183 1.00 0.00 O +HETATM 938 H1 HOH A 313 10.850 26.524 48.112 1.00 0.00 H +HETATM 939 H2 HOH A 313 9.535 27.271 48.045 1.00 0.00 H +HETATM 940 O HOH A 314 7.668 41.618 41.125 1.00 0.00 O +HETATM 941 H1 HOH A 314 7.291 41.870 41.968 1.00 0.00 H +HETATM 942 H2 HOH A 314 7.838 40.681 41.206 1.00 0.00 H +HETATM 943 O HOH A 315 42.701 25.751 36.547 1.00 0.00 O +HETATM 944 H1 HOH A 315 42.936 24.824 36.503 1.00 0.00 H +HETATM 945 H2 HOH A 315 41.826 25.760 36.932 1.00 0.00 H +HETATM 946 O HOH A 316 39.267 2.564 8.046 1.00 0.00 O +HETATM 947 H1 HOH A 316 38.819 1.811 7.659 1.00 0.00 H +HETATM 948 H2 HOH A 316 39.026 3.301 7.489 1.00 0.00 H +HETATM 949 O HOH A 317 5.389 22.208 32.072 1.00 0.00 O +HETATM 950 H1 HOH A 317 5.311 22.998 32.607 1.00 0.00 H +HETATM 951 H2 HOH A 317 5.177 21.492 32.668 1.00 0.00 H +HETATM 952 O HOH A 318 36.651 16.083 36.303 1.00 0.00 O +HETATM 953 H1 HOH A 318 36.469 15.227 36.691 1.00 0.00 H +HETATM 954 H2 HOH A 318 36.976 16.612 37.029 1.00 0.00 H +HETATM 955 O HOH A 319 7.897 33.772 1.751 1.00 0.00 O +HETATM 956 H1 HOH A 319 7.870 34.616 2.202 1.00 0.00 H +HETATM 957 H2 HOH A 319 7.074 33.347 1.982 1.00 0.00 H +HETATM 958 O HOH A 320 36.946 9.379 7.835 1.00 0.00 O +HETATM 959 H1 HOH A 320 36.169 9.606 8.345 1.00 0.00 H +HETATM 960 H2 HOH A 320 36.799 8.476 7.559 1.00 0.00 H +HETATM 961 O HOH A 321 2.986 46.459 24.133 1.00 0.00 O +HETATM 962 H1 HOH A 321 2.777 45.746 24.737 1.00 0.00 H +HETATM 963 H2 HOH A 321 3.838 46.779 24.422 1.00 0.00 H +HETATM 964 O HOH A 322 39.305 7.930 48.041 1.00 0.00 O +HETATM 965 H1 HOH A 322 38.557 8.203 47.510 1.00 0.00 H +HETATM 966 H2 HOH A 322 39.083 7.050 48.338 1.00 0.00 H +HETATM 967 O HOH A 323 42.354 7.751 4.170 1.00 0.00 O +HETATM 968 H1 HOH A 323 43.214 8.172 4.164 1.00 0.00 H +HETATM 969 H2 HOH A 323 42.354 7.190 3.397 1.00 0.00 H +HETATM 970 O HOH A 324 26.287 43.225 6.433 1.00 0.00 O +HETATM 971 H1 HOH A 324 27.095 43.415 6.910 1.00 0.00 H +HETATM 972 H2 HOH A 324 26.560 42.665 5.708 1.00 0.00 H +HETATM 973 O HOH A 325 15.328 47.074 31.602 1.00 0.00 O +HETATM 974 H1 HOH A 325 15.541 47.955 31.295 1.00 0.00 H +HETATM 975 H2 HOH A 325 15.630 46.495 30.905 1.00 0.00 H +HETATM 976 O HOH A 326 24.931 2.659 47.471 1.00 0.00 O +HETATM 977 H1 HOH A 326 24.364 3.280 47.927 1.00 0.00 H +HETATM 978 H2 HOH A 326 24.340 1.977 47.157 1.00 0.00 H +HETATM 979 O HOH A 327 10.336 15.342 3.498 1.00 0.00 O +HETATM 980 H1 HOH A 327 11.191 15.741 3.338 1.00 0.00 H +HETATM 981 H2 HOH A 327 10.245 14.681 2.814 1.00 0.00 H +HETATM 982 O HOH A 328 11.882 45.498 6.294 1.00 0.00 O +HETATM 983 H1 HOH A 328 11.310 46.266 6.298 1.00 0.00 H +HETATM 984 H2 HOH A 328 11.702 45.059 7.123 1.00 0.00 H +HETATM 985 O HOH A 329 29.713 10.436 42.632 1.00 0.00 O +HETATM 986 H1 HOH A 329 30.480 10.321 42.070 1.00 0.00 H +HETATM 987 H2 HOH A 329 29.208 11.131 42.212 1.00 0.00 H +HETATM 988 O HOH A 330 27.176 9.045 22.066 1.00 0.00 O +HETATM 989 H1 HOH A 330 27.934 8.653 22.500 1.00 0.00 H +HETATM 990 H2 HOH A 330 27.545 9.547 21.342 1.00 0.00 H +HETATM 991 O HOH A 331 25.076 28.528 16.864 1.00 0.00 O +HETATM 992 H1 HOH A 331 24.589 28.282 17.650 1.00 0.00 H +HETATM 993 H2 HOH A 331 24.445 29.006 16.328 1.00 0.00 H +HETATM 994 O HOH A 332 22.907 31.426 46.201 1.00 0.00 O +HETATM 995 H1 HOH A 332 23.691 31.366 45.655 1.00 0.00 H +HETATM 996 H2 HOH A 332 23.146 32.032 46.901 1.00 0.00 H +HETATM 997 O HOH A 333 35.961 46.003 29.228 1.00 0.00 O +HETATM 998 H1 HOH A 333 35.362 46.690 29.523 1.00 0.00 H +HETATM 999 H2 HOH A 333 36.118 45.470 30.004 1.00 0.00 H +HETATM 1000 O HOH A 334 38.379 7.679 4.789 1.00 0.00 O +HETATM 1001 H1 HOH A 334 38.771 6.809 4.870 1.00 0.00 H +HETATM 1002 H2 HOH A 334 39.124 8.277 4.759 1.00 0.00 H +HETATM 1003 O HOH A 335 8.890 35.182 23.922 1.00 0.00 O +HETATM 1004 H1 HOH A 335 8.913 35.691 23.112 1.00 0.00 H +HETATM 1005 H2 HOH A 335 8.900 34.271 23.635 1.00 0.00 H +HETATM 1006 O HOH A 336 11.795 5.979 45.336 1.00 0.00 O +HETATM 1007 H1 HOH A 336 10.852 5.817 45.338 1.00 0.00 H +HETATM 1008 H2 HOH A 336 12.189 5.114 45.237 1.00 0.00 H +HETATM 1009 O HOH A 337 35.623 28.253 10.213 1.00 0.00 O +HETATM 1010 H1 HOH A 337 36.228 27.527 10.053 1.00 0.00 H +HETATM 1011 H2 HOH A 337 35.913 28.630 11.041 1.00 0.00 H +HETATM 1012 O HOH A 338 41.832 19.551 14.998 1.00 0.00 O +HETATM 1013 H1 HOH A 338 41.067 19.135 15.395 1.00 0.00 H +HETATM 1014 H2 HOH A 338 42.130 18.928 14.337 1.00 0.00 H +HETATM 1015 O HOH A 339 45.521 18.542 42.449 1.00 0.00 O +HETATM 1016 H1 HOH A 339 45.232 19.116 41.739 1.00 0.00 H +HETATM 1017 H2 HOH A 339 46.454 18.726 42.543 1.00 0.00 H +HETATM 1018 O HOH A 340 22.741 27.510 49.197 1.00 0.00 O +HETATM 1019 H1 HOH A 340 22.427 27.643 48.303 1.00 0.00 H +HETATM 1020 H2 HOH A 340 23.658 27.779 49.174 1.00 0.00 H +HETATM 1021 O HOH A 341 20.249 43.463 45.461 1.00 0.00 O +HETATM 1022 H1 HOH A 341 20.704 44.025 44.833 1.00 0.00 H +HETATM 1023 H2 HOH A 341 20.368 42.577 45.122 1.00 0.00 H +HETATM 1024 O HOH A 342 21.419 10.306 21.366 1.00 0.00 O +HETATM 1025 H1 HOH A 342 20.739 10.729 20.840 1.00 0.00 H +HETATM 1026 H2 HOH A 342 22.137 10.154 20.755 1.00 0.00 H +HETATM 1027 O HOH A 343 2.402 15.944 30.409 1.00 0.00 O +HETATM 1028 H1 HOH A 343 1.648 16.316 30.866 1.00 0.00 H +HETATM 1029 H2 HOH A 343 2.825 16.692 29.991 1.00 0.00 H +HETATM 1030 O HOH A 344 37.478 36.340 44.707 1.00 0.00 O +HETATM 1031 H1 HOH A 344 38.011 36.060 43.962 1.00 0.00 H +HETATM 1032 H2 HOH A 344 37.832 35.858 45.452 1.00 0.00 H +HETATM 1033 O HOH A 345 35.994 31.792 34.554 1.00 0.00 O +HETATM 1034 H1 HOH A 345 35.800 31.226 33.807 1.00 0.00 H +HETATM 1035 H2 HOH A 345 35.460 31.443 35.266 1.00 0.00 H +HETATM 1036 O HOH A 346 42.950 29.794 20.490 1.00 0.00 O +HETATM 1037 H1 HOH A 346 42.024 29.557 20.444 1.00 0.00 H +HETATM 1038 H2 HOH A 346 43.036 30.277 21.310 1.00 0.00 H +HETATM 1039 O HOH A 347 44.292 36.026 25.722 1.00 0.00 O +HETATM 1040 H1 HOH A 347 44.261 35.997 26.678 1.00 0.00 H +HETATM 1041 H2 HOH A 347 43.482 35.603 25.441 1.00 0.00 H +HETATM 1042 O HOH A 348 12.208 10.992 7.252 1.00 0.00 O +HETATM 1043 H1 HOH A 348 11.422 11.003 6.706 1.00 0.00 H +HETATM 1044 H2 HOH A 348 12.728 11.731 6.942 1.00 0.00 H +HETATM 1045 O HOH A 349 3.273 38.819 4.165 1.00 0.00 O +HETATM 1046 H1 HOH A 349 4.078 38.415 4.490 1.00 0.00 H +HETATM 1047 H2 HOH A 349 2.904 38.175 3.564 1.00 0.00 H +HETATM 1048 O HOH A 350 15.404 31.284 4.728 1.00 0.00 O +HETATM 1049 H1 HOH A 350 15.117 30.370 4.726 1.00 0.00 H +HETATM 1050 H2 HOH A 350 15.729 31.437 3.843 1.00 0.00 H +HETATM 1051 O HOH A 351 46.521 46.144 40.751 1.00 0.00 O +HETATM 1052 H1 HOH A 351 47.311 46.524 41.136 1.00 0.00 H +HETATM 1053 H2 HOH A 351 45.801 46.629 41.149 1.00 0.00 H +HETATM 1054 O HOH A 352 30.604 13.371 39.391 1.00 0.00 O +HETATM 1055 H1 HOH A 352 30.389 13.566 40.303 1.00 0.00 H +HETATM 1056 H2 HOH A 352 30.439 12.434 39.298 1.00 0.00 H +HETATM 1057 O HOH A 353 31.239 28.586 45.468 1.00 0.00 O +HETATM 1058 H1 HOH A 353 30.348 28.410 45.769 1.00 0.00 H +HETATM 1059 H2 HOH A 353 31.413 29.485 45.741 1.00 0.00 H +HETATM 1060 O HOH A 354 42.029 44.888 14.794 1.00 0.00 O +HETATM 1061 H1 HOH A 354 42.047 45.419 15.590 1.00 0.00 H +HETATM 1062 H2 HOH A 354 41.525 44.113 15.031 1.00 0.00 H +HETATM 1063 O HOH A 355 27.127 40.644 45.232 1.00 0.00 O +HETATM 1064 H1 HOH A 355 26.422 40.188 45.693 1.00 0.00 H +HETATM 1065 H2 HOH A 355 26.961 40.471 44.307 1.00 0.00 H +HETATM 1066 O HOH A 356 19.759 20.208 44.779 1.00 0.00 O +HETATM 1067 H1 HOH A 356 19.731 20.923 44.143 1.00 0.00 H +HETATM 1068 H2 HOH A 356 20.403 19.597 44.428 1.00 0.00 H +HETATM 1069 O HOH A 357 14.098 7.092 18.711 1.00 0.00 O +HETATM 1070 H1 HOH A 357 13.617 7.837 18.350 1.00 0.00 H +HETATM 1071 H2 HOH A 357 14.857 6.995 18.139 1.00 0.00 H +HETATM 1072 O HOH A 358 1.016 22.030 0.789 1.00 0.00 O +HETATM 1073 H1 HOH A 358 0.338 21.772 1.413 1.00 0.00 H +HETATM 1074 H2 HOH A 358 1.832 21.719 1.177 1.00 0.00 H +HETATM 1075 O HOH A 359 16.962 16.946 41.876 1.00 0.00 O +HETATM 1076 H1 HOH A 359 16.812 17.346 42.732 1.00 0.00 H +HETATM 1077 H2 HOH A 359 16.349 17.389 41.292 1.00 0.00 H +HETATM 1078 O HOH A 360 34.392 3.346 15.906 1.00 0.00 O +HETATM 1079 H1 HOH A 360 34.613 2.923 15.076 1.00 0.00 H +HETATM 1080 H2 HOH A 360 33.455 3.522 15.846 1.00 0.00 H +HETATM 1081 O HOH A 361 29.713 22.219 28.174 1.00 0.00 O +HETATM 1082 H1 HOH A 361 29.819 22.368 29.113 1.00 0.00 H +HETATM 1083 H2 HOH A 361 30.591 22.005 27.863 1.00 0.00 H +HETATM 1084 O HOH A 362 42.481 26.216 41.839 1.00 0.00 O +HETATM 1085 H1 HOH A 362 42.528 25.539 41.165 1.00 0.00 H +HETATM 1086 H2 HOH A 362 43.240 26.772 41.676 1.00 0.00 H +HETATM 1087 O HOH A 363 16.391 1.161 7.720 1.00 0.00 O +HETATM 1088 H1 HOH A 363 15.724 1.314 8.389 1.00 0.00 H +HETATM 1089 H2 HOH A 363 16.939 0.465 8.079 1.00 0.00 H +HETATM 1090 O HOH A 364 35.272 18.709 41.500 1.00 0.00 O +HETATM 1091 H1 HOH A 364 35.281 18.210 40.684 1.00 0.00 H +HETATM 1092 H2 HOH A 364 34.377 19.036 41.574 1.00 0.00 H +HETATM 1093 O HOH A 365 11.281 40.011 4.937 1.00 0.00 O +HETATM 1094 H1 HOH A 365 10.423 39.736 4.614 1.00 0.00 H +HETATM 1095 H2 HOH A 365 11.628 40.577 4.250 1.00 0.00 H +HETATM 1096 O HOH A 366 15.862 7.036 27.479 1.00 0.00 O +HETATM 1097 H1 HOH A 366 14.918 6.887 27.544 1.00 0.00 H +HETATM 1098 H2 HOH A 366 16.162 7.085 28.385 1.00 0.00 H +HETATM 1099 O HOH A 367 21.156 20.898 41.708 1.00 0.00 O +HETATM 1100 H1 HOH A 367 21.508 20.296 41.052 1.00 0.00 H +HETATM 1101 H2 HOH A 367 20.400 20.443 42.072 1.00 0.00 H +HETATM 1102 O HOH A 368 6.694 26.775 28.485 1.00 0.00 O +HETATM 1103 H1 HOH A 368 6.082 27.073 29.158 1.00 0.00 H +HETATM 1104 H2 HOH A 368 7.001 25.926 28.796 1.00 0.00 H +HETATM 1105 O HOH A 369 8.511 12.050 33.311 1.00 0.00 O +HETATM 1106 H1 HOH A 369 8.534 12.478 32.455 1.00 0.00 H +HETATM 1107 H2 HOH A 369 9.255 11.450 33.301 1.00 0.00 H +HETATM 1108 O HOH A 370 44.466 31.420 36.550 1.00 0.00 O +HETATM 1109 H1 HOH A 370 43.889 30.907 37.116 1.00 0.00 H +HETATM 1110 H2 HOH A 370 45.324 31.366 36.966 1.00 0.00 H +HETATM 1111 O HOH A 371 32.242 43.774 17.655 1.00 0.00 O +HETATM 1112 H1 HOH A 371 32.602 44.493 17.135 1.00 0.00 H +HETATM 1113 H2 HOH A 371 31.994 44.176 18.485 1.00 0.00 H +HETATM 1114 O HOH A 372 9.697 9.895 40.272 1.00 0.00 O +HETATM 1115 H1 HOH A 372 10.205 10.406 40.902 1.00 0.00 H +HETATM 1116 H2 HOH A 372 9.225 9.257 40.804 1.00 0.00 H +HETATM 1117 O HOH A 373 3.047 40.160 6.152 1.00 0.00 O +HETATM 1118 H1 HOH A 373 2.366 39.717 6.658 1.00 0.00 H +HETATM 1119 H2 HOH A 373 3.864 39.924 6.588 1.00 0.00 H +HETATM 1120 O HOH A 374 21.380 20.488 37.974 1.00 0.00 O +HETATM 1121 H1 HOH A 374 22.267 20.803 37.798 1.00 0.00 H +HETATM 1122 H2 HOH A 374 21.468 19.944 38.754 1.00 0.00 H +HETATM 1123 O HOH A 375 5.568 19.556 6.381 1.00 0.00 O +HETATM 1124 H1 HOH A 375 5.392 19.131 5.541 1.00 0.00 H +HETATM 1125 H2 HOH A 375 4.864 19.259 6.954 1.00 0.00 H +HETATM 1126 O HOH A 376 41.623 1.526 22.627 1.00 0.00 O +HETATM 1127 H1 HOH A 376 42.304 1.797 23.243 1.00 0.00 H +HETATM 1128 H2 HOH A 376 40.817 1.897 22.979 1.00 0.00 H +HETATM 1129 O HOH A 377 47.604 10.840 41.987 1.00 0.00 O +HETATM 1130 H1 HOH A 377 47.962 10.232 41.340 1.00 0.00 H +HETATM 1131 H2 HOH A 377 46.656 10.764 41.891 1.00 0.00 H +HETATM 1132 O HOH A 378 15.395 23.610 10.410 1.00 0.00 O +HETATM 1133 H1 HOH A 378 15.488 24.261 9.714 1.00 0.00 H +HETATM 1134 H2 HOH A 378 14.538 23.215 10.259 1.00 0.00 H +HETATM 1135 O HOH A 379 26.709 10.386 48.674 1.00 0.00 O +HETATM 1136 H1 HOH A 379 25.822 10.643 48.422 1.00 0.00 H +HETATM 1137 H2 HOH A 379 26.614 10.021 49.552 1.00 0.00 H +HETATM 1138 O HOH A 380 41.528 31.120 38.785 1.00 0.00 O +HETATM 1139 H1 HOH A 380 41.358 30.545 38.040 1.00 0.00 H +HETATM 1140 H2 HOH A 380 42.322 30.770 39.185 1.00 0.00 H +HETATM 1141 O HOH A 381 34.781 14.154 47.936 1.00 0.00 O +HETATM 1142 H1 HOH A 381 35.675 14.493 47.895 1.00 0.00 H +HETATM 1143 H2 HOH A 381 34.397 14.578 48.701 1.00 0.00 H +HETATM 1144 O HOH A 382 20.049 7.606 37.012 1.00 0.00 O +HETATM 1145 H1 HOH A 382 20.324 6.821 37.486 1.00 0.00 H +HETATM 1146 H2 HOH A 382 20.836 7.907 36.563 1.00 0.00 H +HETATM 1147 O HOH A 383 39.898 5.803 22.446 1.00 0.00 O +HETATM 1148 H1 HOH A 383 39.939 5.138 21.759 1.00 0.00 H +HETATM 1149 H2 HOH A 383 40.032 6.632 21.989 1.00 0.00 H +HETATM 1150 O HOH A 384 14.548 1.529 22.861 1.00 0.00 O +HETATM 1151 H1 HOH A 384 14.651 1.399 21.919 1.00 0.00 H +HETATM 1152 H2 HOH A 384 14.437 0.649 23.216 1.00 0.00 H +HETATM 1153 O HOH A 385 32.834 27.195 6.141 1.00 0.00 O +HETATM 1154 H1 HOH A 385 32.026 27.244 6.652 1.00 0.00 H +HETATM 1155 H2 HOH A 385 32.542 27.100 5.236 1.00 0.00 H +HETATM 1156 O HOH A 386 32.644 19.748 36.820 1.00 0.00 O +HETATM 1157 H1 HOH A 386 33.165 19.436 37.560 1.00 0.00 H +HETATM 1158 H2 HOH A 386 31.828 20.056 37.211 1.00 0.00 H +HETATM 1159 O HOH A 387 45.633 27.292 35.369 1.00 0.00 O +HETATM 1160 H1 HOH A 387 46.415 27.271 35.921 1.00 0.00 H +HETATM 1161 H2 HOH A 387 45.023 27.861 35.835 1.00 0.00 H +HETATM 1162 O HOH A 388 21.952 11.312 49.083 1.00 0.00 O +HETATM 1163 H1 HOH A 388 22.699 10.772 49.344 1.00 0.00 H +HETATM 1164 H2 HOH A 388 21.547 11.577 49.906 1.00 0.00 H +HETATM 1165 O HOH A 389 7.951 8.438 6.246 1.00 0.00 O +HETATM 1166 H1 HOH A 389 8.426 9.064 6.793 1.00 0.00 H +HETATM 1167 H2 HOH A 389 7.028 8.631 6.404 1.00 0.00 H +HETATM 1168 O HOH A 390 0.708 49.805 8.993 1.00 0.00 O +HETATM 1169 H1 HOH A 390 0.167 49.941 9.771 1.00 0.00 H +HETATM 1170 H2 HOH A 390 1.355 49.154 9.259 1.00 0.00 H +HETATM 1171 O HOH A 391 43.692 17.357 6.955 1.00 0.00 O +HETATM 1172 H1 HOH A 391 43.360 16.785 7.647 1.00 0.00 H +HETATM 1173 H2 HOH A 391 43.359 18.225 7.178 1.00 0.00 H +HETATM 1174 O HOH A 392 5.320 2.407 42.237 1.00 0.00 O +HETATM 1175 H1 HOH A 392 4.861 2.599 43.055 1.00 0.00 H +HETATM 1176 H2 HOH A 392 6.247 2.446 42.465 1.00 0.00 H +HETATM 1177 O HOH A 393 34.082 11.187 12.480 1.00 0.00 O +HETATM 1178 H1 HOH A 393 33.747 11.783 13.150 1.00 0.00 H +HETATM 1179 H2 HOH A 393 33.892 10.313 12.817 1.00 0.00 H +HETATM 1180 O HOH A 394 37.721 0.797 36.590 1.00 0.00 O +HETATM 1181 H1 HOH A 394 38.463 0.689 35.994 1.00 0.00 H +HETATM 1182 H2 HOH A 394 37.163 0.040 36.421 1.00 0.00 H +HETATM 1183 O HOH A 395 4.154 43.336 3.063 1.00 0.00 O +HETATM 1184 H1 HOH A 395 4.059 42.673 2.379 1.00 0.00 H +HETATM 1185 H2 HOH A 395 3.577 44.047 2.792 1.00 0.00 H +HETATM 1186 O HOH A 396 28.037 32.725 44.787 1.00 0.00 O +HETATM 1187 H1 HOH A 396 27.667 32.485 45.637 1.00 0.00 H +HETATM 1188 H2 HOH A 396 27.441 33.388 44.443 1.00 0.00 H +HETATM 1189 O HOH A 397 4.134 33.571 41.198 1.00 0.00 O +HETATM 1190 H1 HOH A 397 3.951 33.884 42.084 1.00 0.00 H +HETATM 1191 H2 HOH A 397 3.273 33.432 40.808 1.00 0.00 H +HETATM 1192 O HOH A 398 4.473 11.037 3.766 1.00 0.00 O +HETATM 1193 H1 HOH A 398 4.581 11.108 4.715 1.00 0.00 H +HETATM 1194 H2 HOH A 398 4.800 10.165 3.551 1.00 0.00 H +HETATM 1195 O HOH A 399 26.641 9.590 14.746 1.00 0.00 O +HETATM 1196 H1 HOH A 399 26.826 10.246 15.418 1.00 0.00 H +HETATM 1197 H2 HOH A 399 25.811 9.198 15.013 1.00 0.00 H +HETATM 1198 O HOH A 400 29.377 1.097 13.778 1.00 0.00 O +HETATM 1199 H1 HOH A 400 30.291 1.223 13.522 1.00 0.00 H +HETATM 1200 H2 HOH A 400 29.395 1.068 14.733 1.00 0.00 H +HETATM 1201 O HOH A 401 0.865 28.865 21.101 1.00 0.00 O +HETATM 1202 H1 HOH A 401 1.157 28.618 20.223 1.00 0.00 H +HETATM 1203 H2 HOH A 401 0.008 28.452 21.196 1.00 0.00 H +HETATM 1204 O HOH A 402 49.681 10.041 0.155 1.00 0.00 O +HETATM 1205 H1 HOH A 402 49.978 10.893 0.476 1.00 0.00 H +HETATM 1206 H2 HOH A 402 49.988 9.417 0.810 1.00 0.00 H +HETATM 1207 O HOH A 403 7.167 18.402 7.399 1.00 0.00 O +HETATM 1208 H1 HOH A 403 7.746 17.874 6.848 1.00 0.00 H +HETATM 1209 H2 HOH A 403 6.713 17.767 7.950 1.00 0.00 H +HETATM 1210 O HOH A 404 38.182 14.723 35.098 1.00 0.00 O +HETATM 1211 H1 HOH A 404 37.645 15.221 34.481 1.00 0.00 H +HETATM 1212 H2 HOH A 404 39.073 14.803 34.763 1.00 0.00 H +HETATM 1213 O HOH A 405 6.049 23.764 30.633 1.00 0.00 O +HETATM 1214 H1 HOH A 405 6.459 23.545 29.796 1.00 0.00 H +HETATM 1215 H2 HOH A 405 5.389 24.419 30.414 1.00 0.00 H +HETATM 1216 O HOH A 406 49.439 35.728 26.656 1.00 0.00 O +HETATM 1217 H1 HOH A 406 48.623 35.967 27.096 1.00 0.00 H +HETATM 1218 H2 HOH A 406 49.557 34.800 26.853 1.00 0.00 H +HETATM 1219 O HOH A 407 30.139 19.937 22.581 1.00 0.00 O +HETATM 1220 H1 HOH A 407 31.009 19.967 22.980 1.00 0.00 H +HETATM 1221 H2 HOH A 407 29.878 20.853 22.501 1.00 0.00 H +HETATM 1222 O HOH A 408 34.622 1.037 45.961 1.00 0.00 O +HETATM 1223 H1 HOH A 408 34.118 1.451 45.260 1.00 0.00 H +HETATM 1224 H2 HOH A 408 35.452 1.510 45.973 1.00 0.00 H +HETATM 1225 O HOH A 409 22.426 2.852 26.734 1.00 0.00 O +HETATM 1226 H1 HOH A 409 21.907 3.011 25.945 1.00 0.00 H +HETATM 1227 H2 HOH A 409 23.321 3.069 26.481 1.00 0.00 H +HETATM 1228 O HOH A 410 48.907 1.615 6.596 1.00 0.00 O +HETATM 1229 H1 HOH A 410 47.988 1.858 6.481 1.00 0.00 H +HETATM 1230 H2 HOH A 410 49.144 1.174 5.782 1.00 0.00 H +HETATM 1231 O HOH A 411 28.491 6.421 21.953 1.00 0.00 O +HETATM 1232 H1 HOH A 411 29.126 6.954 21.475 1.00 0.00 H +HETATM 1233 H2 HOH A 411 28.969 6.103 22.717 1.00 0.00 H +HETATM 1234 O HOH A 412 37.650 29.237 24.398 1.00 0.00 O +HETATM 1235 H1 HOH A 412 37.392 29.751 23.633 1.00 0.00 H +HETATM 1236 H2 HOH A 412 36.966 29.404 25.043 1.00 0.00 H +HETATM 1237 O HOH A 413 21.676 24.183 9.455 1.00 0.00 O +HETATM 1238 H1 HOH A 413 21.985 25.042 9.165 1.00 0.00 H +HETATM 1239 H2 HOH A 413 21.901 23.591 8.739 1.00 0.00 H +HETATM 1240 O HOH A 414 9.909 41.396 14.845 1.00 0.00 O +HETATM 1241 H1 HOH A 414 9.393 41.283 14.046 1.00 0.00 H +HETATM 1242 H2 HOH A 414 9.945 42.341 14.977 1.00 0.00 H +HETATM 1243 O HOH A 415 25.375 33.094 45.314 1.00 0.00 O +HETATM 1244 H1 HOH A 415 24.943 33.004 44.465 1.00 0.00 H +HETATM 1245 H2 HOH A 415 25.427 34.036 45.461 1.00 0.00 H +HETATM 1246 O HOH A 416 36.467 12.408 47.503 1.00 0.00 O +HETATM 1247 H1 HOH A 416 36.119 11.605 47.890 1.00 0.00 H +HETATM 1248 H2 HOH A 416 36.328 12.303 46.563 1.00 0.00 H +HETATM 1249 O HOH A 417 2.777 20.956 34.398 1.00 0.00 O +HETATM 1250 H1 HOH A 417 3.309 21.630 33.976 1.00 0.00 H +HETATM 1251 H2 HOH A 417 2.347 21.405 35.123 1.00 0.00 H +HETATM 1252 O HOH A 418 18.044 11.418 8.355 1.00 0.00 O +HETATM 1253 H1 HOH A 418 17.738 11.419 7.447 1.00 0.00 H +HETATM 1254 H2 HOH A 418 18.895 10.985 8.322 1.00 0.00 H +HETATM 1255 O HOH A 419 23.820 7.700 12.839 1.00 0.00 O +HETATM 1256 H1 HOH A 419 22.939 7.416 13.083 1.00 0.00 H +HETATM 1257 H2 HOH A 419 24.195 8.048 13.646 1.00 0.00 H +HETATM 1258 O HOH A 420 32.094 44.104 46.364 1.00 0.00 O +HETATM 1259 H1 HOH A 420 32.304 44.599 47.156 1.00 0.00 H +HETATM 1260 H2 HOH A 420 31.207 43.781 46.508 1.00 0.00 H +HETATM 1261 O HOH A 421 37.792 7.072 0.865 1.00 0.00 O +HETATM 1262 H1 HOH A 421 38.616 7.200 0.394 1.00 0.00 H +HETATM 1263 H2 HOH A 421 37.442 6.252 0.521 1.00 0.00 H +HETATM 1264 O HOH A 422 26.776 38.527 38.523 1.00 0.00 O +HETATM 1265 H1 HOH A 422 26.216 39.082 37.979 1.00 0.00 H +HETATM 1266 H2 HOH A 422 27.648 38.620 38.145 1.00 0.00 H +HETATM 1267 O HOH A 423 7.105 1.238 38.971 1.00 0.00 O +HETATM 1268 H1 HOH A 423 6.443 1.893 38.752 1.00 0.00 H +HETATM 1269 H2 HOH A 423 6.873 0.474 38.446 1.00 0.00 H +HETATM 1270 O HOH A 424 42.793 17.860 40.315 1.00 0.00 O +HETATM 1271 H1 HOH A 424 43.312 18.382 40.927 1.00 0.00 H +HETATM 1272 H2 HOH A 424 41.909 17.872 40.678 1.00 0.00 H +HETATM 1273 O HOH A 425 37.140 7.710 40.839 1.00 0.00 O +HETATM 1274 H1 HOH A 425 37.799 8.345 40.559 1.00 0.00 H +HETATM 1275 H2 HOH A 425 37.347 7.536 41.756 1.00 0.00 H +HETATM 1276 O HOH A 426 1.389 11.119 46.678 1.00 0.00 O +HETATM 1277 H1 HOH A 426 2.216 11.528 46.421 1.00 0.00 H +HETATM 1278 H2 HOH A 426 1.154 10.565 45.936 1.00 0.00 H +HETATM 1279 O HOH A 427 2.955 26.475 11.324 1.00 0.00 O +HETATM 1280 H1 HOH A 427 3.275 26.080 10.512 1.00 0.00 H +HETATM 1281 H2 HOH A 427 3.586 26.205 11.989 1.00 0.00 H +HETATM 1282 O HOH A 428 46.081 42.777 6.507 1.00 0.00 O +HETATM 1283 H1 HOH A 428 45.489 42.708 5.758 1.00 0.00 H +HETATM 1284 H2 HOH A 428 45.562 43.202 7.187 1.00 0.00 H +HETATM 1285 O HOH A 429 25.597 21.744 2.830 1.00 0.00 O +HETATM 1286 H1 HOH A 429 25.313 21.463 3.700 1.00 0.00 H +HETATM 1287 H2 HOH A 429 26.466 22.117 2.968 1.00 0.00 H +HETATM 1288 O HOH A 430 23.734 13.642 37.415 1.00 0.00 O +HETATM 1289 H1 HOH A 430 23.873 13.599 38.361 1.00 0.00 H +HETATM 1290 H2 HOH A 430 24.604 13.788 37.049 1.00 0.00 H +HETATM 1291 O HOH A 431 9.066 32.045 4.261 1.00 0.00 O +HETATM 1292 H1 HOH A 431 8.734 32.765 4.797 1.00 0.00 H +HETATM 1293 H2 HOH A 431 8.535 32.069 3.467 1.00 0.00 H +HETATM 1294 O HOH A 432 37.143 5.609 23.264 1.00 0.00 O +HETATM 1295 H1 HOH A 432 37.213 5.201 22.401 1.00 0.00 H +HETATM 1296 H2 HOH A 432 37.067 4.876 23.872 1.00 0.00 H +HETATM 1297 O HOH A 433 33.589 34.991 21.106 1.00 0.00 O +HETATM 1298 H1 HOH A 433 33.084 34.827 21.902 1.00 0.00 H +HETATM 1299 H2 HOH A 433 34.253 34.304 21.095 1.00 0.00 H +HETATM 1300 O HOH A 434 6.524 48.156 13.237 1.00 0.00 O +HETATM 1301 H1 HOH A 434 6.347 48.989 12.800 1.00 0.00 H +HETATM 1302 H2 HOH A 434 7.284 48.329 13.790 1.00 0.00 H +HETATM 1303 O HOH A 435 48.983 34.572 42.208 1.00 0.00 O +HETATM 1304 H1 HOH A 435 48.106 34.455 41.841 1.00 0.00 H +HETATM 1305 H2 HOH A 435 48.939 34.166 43.072 1.00 0.00 H +HETATM 1306 O HOH A 436 39.666 25.951 42.669 1.00 0.00 O +HETATM 1307 H1 HOH A 436 38.840 26.401 42.491 1.00 0.00 H +HETATM 1308 H2 HOH A 436 40.208 26.128 41.902 1.00 0.00 H +HETATM 1309 O HOH A 437 6.177 34.201 48.799 1.00 0.00 O +HETATM 1310 H1 HOH A 437 5.582 34.593 48.160 1.00 0.00 H +HETATM 1311 H2 HOH A 437 7.016 34.630 48.643 1.00 0.00 H +HETATM 1312 O HOH A 438 30.861 26.831 19.978 1.00 0.00 O +HETATM 1313 H1 HOH A 438 31.187 26.154 19.385 1.00 0.00 H +HETATM 1314 H2 HOH A 438 29.912 26.813 19.867 1.00 0.00 H +HETATM 1315 O HOH A 439 43.541 22.772 33.716 1.00 0.00 O +HETATM 1316 H1 HOH A 439 42.778 23.341 33.822 1.00 0.00 H +HETATM 1317 H2 HOH A 439 43.334 21.992 34.227 1.00 0.00 H +HETATM 1318 O HOH A 440 33.318 15.176 42.636 1.00 0.00 O +HETATM 1319 H1 HOH A 440 34.072 14.595 42.537 1.00 0.00 H +HETATM 1320 H2 HOH A 440 32.869 15.135 41.794 1.00 0.00 H +HETATM 1321 O HOH A 441 10.458 48.320 2.173 1.00 0.00 O +HETATM 1322 H1 HOH A 441 9.650 47.808 2.144 1.00 0.00 H +HETATM 1323 H2 HOH A 441 10.252 49.065 2.735 1.00 0.00 H +HETATM 1324 O HOH A 442 10.861 38.472 14.912 1.00 0.00 O +HETATM 1325 H1 HOH A 442 11.506 38.336 14.218 1.00 0.00 H +HETATM 1326 H2 HOH A 442 10.111 37.939 14.654 1.00 0.00 H +HETATM 1327 O HOH A 443 5.232 31.138 48.330 1.00 0.00 O +HETATM 1328 H1 HOH A 443 5.559 31.028 47.437 1.00 0.00 H +HETATM 1329 H2 HOH A 443 5.846 30.649 48.875 1.00 0.00 H +HETATM 1330 O HOH A 444 19.833 42.686 38.232 1.00 0.00 O +HETATM 1331 H1 HOH A 444 19.703 43.430 38.820 1.00 0.00 H +HETATM 1332 H2 HOH A 444 19.334 41.974 38.630 1.00 0.00 H +HETATM 1333 O HOH A 445 15.179 41.690 46.677 1.00 0.00 O +HETATM 1334 H1 HOH A 445 15.342 42.307 45.963 1.00 0.00 H +HETATM 1335 H2 HOH A 445 14.576 41.047 46.308 1.00 0.00 H +HETATM 1336 O HOH A 446 40.714 25.294 30.915 1.00 0.00 O +HETATM 1337 H1 HOH A 446 41.370 24.855 30.373 1.00 0.00 H +HETATM 1338 H2 HOH A 446 40.902 26.226 30.815 1.00 0.00 H +HETATM 1339 O HOH A 447 18.569 25.722 26.988 1.00 0.00 O +HETATM 1340 H1 HOH A 447 19.158 24.969 27.034 1.00 0.00 H +HETATM 1341 H2 HOH A 447 18.452 25.881 26.053 1.00 0.00 H +HETATM 1342 O HOH A 448 43.175 14.613 16.264 1.00 0.00 O +HETATM 1343 H1 HOH A 448 43.431 15.394 16.755 1.00 0.00 H +HETATM 1344 H2 HOH A 448 43.630 14.692 15.428 1.00 0.00 H +HETATM 1345 O HOH A 449 45.570 14.573 11.790 1.00 0.00 O +HETATM 1346 H1 HOH A 449 44.998 15.257 11.444 1.00 0.00 H +HETATM 1347 H2 HOH A 449 45.121 13.755 11.585 1.00 0.00 H +HETATM 1348 O HOH A 450 24.943 3.463 28.892 1.00 0.00 O +HETATM 1349 H1 HOH A 450 24.906 2.557 29.198 1.00 0.00 H +HETATM 1350 H2 HOH A 450 25.442 3.925 29.563 1.00 0.00 H +HETATM 1351 O HOH A 451 45.393 24.068 44.295 1.00 0.00 O +HETATM 1352 H1 HOH A 451 45.123 23.319 43.762 1.00 0.00 H +HETATM 1353 H2 HOH A 451 45.572 24.762 43.664 1.00 0.00 H +HETATM 1354 O HOH A 452 42.067 47.174 12.223 1.00 0.00 O +HETATM 1355 H1 HOH A 452 42.611 46.535 11.761 1.00 0.00 H +HETATM 1356 H2 HOH A 452 42.620 47.949 12.302 1.00 0.00 H +HETATM 1357 O HOH A 453 28.110 13.583 21.096 1.00 0.00 O +HETATM 1358 H1 HOH A 453 28.029 12.979 20.358 1.00 0.00 H +HETATM 1359 H2 HOH A 453 28.856 13.256 21.595 1.00 0.00 H +HETATM 1360 O HOH A 454 3.600 15.127 47.181 1.00 0.00 O +HETATM 1361 H1 HOH A 454 3.440 14.648 47.995 1.00 0.00 H +HETATM 1362 H2 HOH A 454 4.416 15.600 47.335 1.00 0.00 H +HETATM 1363 O HOH A 455 7.303 47.726 16.231 1.00 0.00 O +HETATM 1364 H1 HOH A 455 6.400 48.013 16.098 1.00 0.00 H +HETATM 1365 H2 HOH A 455 7.739 48.475 16.633 1.00 0.00 H +HETATM 1366 O HOH A 456 20.535 48.278 45.797 1.00 0.00 O +HETATM 1367 H1 HOH A 456 20.203 49.176 45.821 1.00 0.00 H +HETATM 1368 H2 HOH A 456 20.490 48.028 44.876 1.00 0.00 H +HETATM 1369 O HOH A 457 11.327 46.165 10.474 1.00 0.00 O +HETATM 1370 H1 HOH A 457 11.611 46.023 11.377 1.00 0.00 H +HETATM 1371 H2 HOH A 457 11.991 46.741 10.100 1.00 0.00 H +HETATM 1372 O HOH A 458 8.074 40.274 19.515 1.00 0.00 O +HETATM 1373 H1 HOH A 458 7.608 39.440 19.447 1.00 0.00 H +HETATM 1374 H2 HOH A 458 8.116 40.452 20.453 1.00 0.00 H +HETATM 1375 O HOH A 459 20.592 26.488 30.111 1.00 0.00 O +HETATM 1376 H1 HOH A 459 20.195 27.329 30.338 1.00 0.00 H +HETATM 1377 H2 HOH A 459 19.955 26.066 29.538 1.00 0.00 H +HETATM 1378 O HOH A 460 7.357 10.997 34.868 1.00 0.00 O +HETATM 1379 H1 HOH A 460 6.524 11.319 35.211 1.00 0.00 H +HETATM 1380 H2 HOH A 460 7.480 10.149 35.290 1.00 0.00 H +HETATM 1381 O HOH A 461 24.196 37.331 2.275 1.00 0.00 O +HETATM 1382 H1 HOH A 461 24.287 36.415 2.540 1.00 0.00 H +HETATM 1383 H2 HOH A 461 24.734 37.409 1.489 1.00 0.00 H +HETATM 1384 O HOH A 462 12.198 32.956 21.617 1.00 0.00 O +HETATM 1385 H1 HOH A 462 12.545 32.077 21.468 1.00 0.00 H +HETATM 1386 H2 HOH A 462 11.956 33.271 20.748 1.00 0.00 H +HETATM 1387 O HOH A 463 6.819 11.167 39.327 1.00 0.00 O +HETATM 1388 H1 HOH A 463 6.195 11.892 39.292 1.00 0.00 H +HETATM 1389 H2 HOH A 463 6.402 10.515 39.887 1.00 0.00 H +HETATM 1390 O HOH A 464 1.800 36.337 2.966 1.00 0.00 O +HETATM 1391 H1 HOH A 464 0.867 36.143 2.869 1.00 0.00 H +HETATM 1392 H2 HOH A 464 2.191 36.060 2.139 1.00 0.00 H +HETATM 1393 O HOH A 465 40.353 2.300 37.792 1.00 0.00 O +HETATM 1394 H1 HOH A 465 39.799 3.078 37.860 1.00 0.00 H +HETATM 1395 H2 HOH A 465 40.826 2.267 38.622 1.00 0.00 H +HETATM 1396 O HOH A 466 10.399 46.720 37.359 1.00 0.00 O +HETATM 1397 H1 HOH A 466 10.648 47.066 38.217 1.00 0.00 H +HETATM 1398 H2 HOH A 466 11.207 46.730 36.851 1.00 0.00 H +HETATM 1399 O HOH A 467 17.384 19.886 49.152 1.00 0.00 O +HETATM 1400 H1 HOH A 467 16.689 19.344 48.778 1.00 0.00 H +HETATM 1401 H2 HOH A 467 17.571 19.487 50.000 1.00 0.00 H +HETATM 1402 O HOH A 468 16.739 47.936 49.202 1.00 0.00 O +HETATM 1403 H1 HOH A 468 16.293 48.750 49.437 1.00 0.00 H +HETATM 1404 H2 HOH A 468 16.054 47.270 49.226 1.00 0.00 H +HETATM 1405 O HOH A 469 18.046 13.611 6.777 1.00 0.00 O +HETATM 1406 H1 HOH A 469 18.211 14.135 5.992 1.00 0.00 H +HETATM 1407 H2 HOH A 469 17.635 14.218 7.390 1.00 0.00 H +HETATM 1408 O HOH A 470 34.896 42.873 24.352 1.00 0.00 O +HETATM 1409 H1 HOH A 470 35.281 42.080 24.725 1.00 0.00 H +HETATM 1410 H2 HOH A 470 34.518 43.333 25.099 1.00 0.00 H +HETATM 1411 O HOH A 471 34.529 47.055 40.110 1.00 0.00 O +HETATM 1412 H1 HOH A 471 34.559 46.363 40.772 1.00 0.00 H +HETATM 1413 H2 HOH A 471 33.714 47.522 40.286 1.00 0.00 H +HETATM 1414 O HOH A 472 48.296 44.341 13.000 1.00 0.00 O +HETATM 1415 H1 HOH A 472 48.074 44.017 12.126 1.00 0.00 H +HETATM 1416 H2 HOH A 472 48.568 45.246 12.860 1.00 0.00 H +HETATM 1417 O HOH A 473 42.828 37.819 12.516 1.00 0.00 O +HETATM 1418 H1 HOH A 473 42.698 38.568 13.098 1.00 0.00 H +HETATM 1419 H2 HOH A 473 42.218 37.157 12.836 1.00 0.00 H +HETATM 1420 O HOH A 474 26.864 15.352 38.715 1.00 0.00 O +HETATM 1421 H1 HOH A 474 26.539 14.512 39.039 1.00 0.00 H +HETATM 1422 H2 HOH A 474 26.401 15.487 37.890 1.00 0.00 H +HETATM 1423 O HOH A 475 35.284 36.306 49.313 1.00 0.00 O +HETATM 1424 H1 HOH A 475 35.238 37.025 48.683 1.00 0.00 H +HETATM 1425 H2 HOH A 475 35.896 36.608 49.981 1.00 0.00 H +HETATM 1426 O HOH A 476 3.377 13.450 30.180 1.00 0.00 O +HETATM 1427 H1 HOH A 476 2.601 13.560 29.630 1.00 0.00 H +HETATM 1428 H2 HOH A 476 4.102 13.759 29.640 1.00 0.00 H +HETATM 1429 O HOH A 477 39.947 15.283 17.128 1.00 0.00 O +HETATM 1430 H1 HOH A 477 39.555 14.501 16.740 1.00 0.00 H +HETATM 1431 H2 HOH A 477 39.234 15.919 17.163 1.00 0.00 H +HETATM 1432 O HOH A 478 38.030 11.041 18.215 1.00 0.00 O +HETATM 1433 H1 HOH A 478 38.094 11.767 17.594 1.00 0.00 H +HETATM 1434 H2 HOH A 478 38.604 10.366 17.858 1.00 0.00 H +HETATM 1435 O HOH A 479 36.495 47.555 15.670 1.00 0.00 O +HETATM 1436 H1 HOH A 479 36.560 47.554 14.715 1.00 0.00 H +HETATM 1437 H2 HOH A 479 37.117 46.888 15.955 1.00 0.00 H +HETATM 1438 O HOH A 480 12.083 20.199 16.643 1.00 0.00 O +HETATM 1439 H1 HOH A 480 11.576 19.391 16.734 1.00 0.00 H +HETATM 1440 H2 HOH A 480 12.957 19.972 16.955 1.00 0.00 H +HETATM 1441 O HOH A 481 17.977 37.766 37.247 1.00 0.00 O +HETATM 1442 H1 HOH A 481 17.134 37.366 37.460 1.00 0.00 H +HETATM 1443 H2 HOH A 481 17.773 38.422 36.584 1.00 0.00 H +HETATM 1444 O HOH A 482 28.319 48.616 31.439 1.00 0.00 O +HETATM 1445 H1 HOH A 482 29.092 49.174 31.350 1.00 0.00 H +HETATM 1446 H2 HOH A 482 28.583 47.935 32.055 1.00 0.00 H +HETATM 1447 O HOH A 483 36.826 16.481 7.807 1.00 0.00 O +HETATM 1448 H1 HOH A 483 37.411 16.667 8.542 1.00 0.00 H +HETATM 1449 H2 HOH A 483 35.973 16.807 8.089 1.00 0.00 H +HETATM 1450 O HOH A 484 4.694 5.743 33.621 1.00 0.00 O +HETATM 1451 H1 HOH A 484 3.990 6.033 33.040 1.00 0.00 H +HETATM 1452 H2 HOH A 484 4.937 6.525 34.114 1.00 0.00 H +HETATM 1453 O HOH A 485 46.778 15.439 31.782 1.00 0.00 O +HETATM 1454 H1 HOH A 485 47.699 15.384 31.527 1.00 0.00 H +HETATM 1455 H2 HOH A 485 46.671 16.330 32.110 1.00 0.00 H +HETATM 1456 O HOH A 486 48.080 32.670 25.129 1.00 0.00 O +HETATM 1457 H1 HOH A 486 47.698 32.290 25.921 1.00 0.00 H +HETATM 1458 H2 HOH A 486 48.659 33.360 25.448 1.00 0.00 H +HETATM 1459 O HOH A 487 25.928 38.356 35.138 1.00 0.00 O +HETATM 1460 H1 HOH A 487 25.343 37.720 35.550 1.00 0.00 H +HETATM 1461 H2 HOH A 487 26.765 37.902 35.063 1.00 0.00 H +HETATM 1462 O HOH A 488 14.267 4.109 10.382 1.00 0.00 O +HETATM 1463 H1 HOH A 488 13.877 4.087 11.256 1.00 0.00 H +HETATM 1464 H2 HOH A 488 15.142 3.743 10.499 1.00 0.00 H +HETATM 1465 O HOH A 489 48.095 32.187 48.677 1.00 0.00 O +HETATM 1466 H1 HOH A 489 48.087 33.137 48.555 1.00 0.00 H +HETATM 1467 H2 HOH A 489 47.456 32.027 49.368 1.00 0.00 H +HETATM 1468 O HOH A 490 44.464 28.578 31.333 1.00 0.00 O +HETATM 1469 H1 HOH A 490 45.387 28.777 31.177 1.00 0.00 H +HETATM 1470 H2 HOH A 490 44.335 28.740 32.265 1.00 0.00 H +HETATM 1471 O HOH A 491 40.751 24.429 48.375 1.00 0.00 O +HETATM 1472 H1 HOH A 491 41.117 24.988 47.690 1.00 0.00 H +HETATM 1473 H2 HOH A 491 41.316 23.659 48.388 1.00 0.00 H +HETATM 1474 O HOH A 492 18.874 18.615 10.465 1.00 0.00 O +HETATM 1475 H1 HOH A 492 18.780 19.540 10.691 1.00 0.00 H +HETATM 1476 H2 HOH A 492 19.652 18.579 9.912 1.00 0.00 H +HETATM 1477 O HOH A 493 15.185 26.412 8.602 1.00 0.00 O +HETATM 1478 H1 HOH A 493 15.647 25.751 8.085 1.00 0.00 H +HETATM 1479 H2 HOH A 493 14.289 26.087 8.666 1.00 0.00 H +HETATM 1480 O HOH A 494 5.260 4.821 29.279 1.00 0.00 O +HETATM 1481 H1 HOH A 494 4.570 4.188 29.083 1.00 0.00 H +HETATM 1482 H2 HOH A 494 4.814 5.529 29.740 1.00 0.00 H +HETATM 1483 O HOH A 495 35.061 36.965 32.492 1.00 0.00 O +HETATM 1484 H1 HOH A 495 34.111 36.976 32.377 1.00 0.00 H +HETATM 1485 H2 HOH A 495 35.405 37.377 31.702 1.00 0.00 H +HETATM 1486 O HOH A 496 41.508 20.141 44.880 1.00 0.00 O +HETATM 1487 H1 HOH A 496 40.984 20.922 45.060 1.00 0.00 H +HETATM 1488 H2 HOH A 496 40.869 19.473 44.635 1.00 0.00 H +HETATM 1489 O HOH A 497 42.463 29.320 29.895 1.00 0.00 O +HETATM 1490 H1 HOH A 497 41.952 29.553 30.670 1.00 0.00 H +HETATM 1491 H2 HOH A 497 43.246 29.866 29.949 1.00 0.00 H +HETATM 1492 O HOH A 498 17.473 42.760 4.730 1.00 0.00 O +HETATM 1493 H1 HOH A 498 17.936 42.588 5.550 1.00 0.00 H +HETATM 1494 H2 HOH A 498 17.589 41.964 4.215 1.00 0.00 H +HETATM 1495 O HOH A 499 11.106 27.378 17.855 1.00 0.00 O +HETATM 1496 H1 HOH A 499 10.893 26.652 18.441 1.00 0.00 H +HETATM 1497 H2 HOH A 499 12.040 27.281 17.680 1.00 0.00 H +HETATM 1498 O HOH A 500 44.361 14.106 20.734 1.00 0.00 O +HETATM 1499 H1 HOH A 500 44.760 13.767 21.535 1.00 0.00 H +HETATM 1500 H2 HOH A 500 44.643 15.018 20.690 1.00 0.00 H +HETATM 1501 O HOH A 501 27.426 10.055 38.622 1.00 0.00 O +HETATM 1502 H1 HOH A 501 28.069 9.627 39.188 1.00 0.00 H +HETATM 1503 H2 HOH A 501 27.192 10.857 39.085 1.00 0.00 H +HETATM 1504 O HOH A 502 47.519 34.346 39.568 1.00 0.00 O +HETATM 1505 H1 HOH A 502 47.788 33.460 39.324 1.00 0.00 H +HETATM 1506 H2 HOH A 502 48.315 34.869 39.493 1.00 0.00 H +HETATM 1507 O HOH A 503 30.931 18.586 39.356 1.00 0.00 O +HETATM 1508 H1 HOH A 503 30.783 17.755 39.808 1.00 0.00 H +HETATM 1509 H2 HOH A 503 31.777 18.890 39.680 1.00 0.00 H +HETATM 1510 O HOH A 504 23.878 25.866 19.617 1.00 0.00 O +HETATM 1511 H1 HOH A 504 23.196 25.212 19.461 1.00 0.00 H +HETATM 1512 H2 HOH A 504 24.163 26.131 18.745 1.00 0.00 H +HETATM 1513 O HOH A 505 39.871 38.648 26.547 1.00 0.00 O +HETATM 1514 H1 HOH A 505 39.882 38.421 27.477 1.00 0.00 H +HETATM 1515 H2 HOH A 505 39.371 37.947 26.134 1.00 0.00 H +HETATM 1516 O HOH A 506 2.525 22.786 11.397 1.00 0.00 O +HETATM 1517 H1 HOH A 506 1.801 22.159 11.390 1.00 0.00 H +HETATM 1518 H2 HOH A 506 3.023 22.571 12.183 1.00 0.00 H +HETATM 1519 O HOH A 507 26.265 0.495 11.192 1.00 0.00 O +HETATM 1520 H1 HOH A 507 27.089 0.859 10.869 1.00 0.00 H +HETATM 1521 H2 HOH A 507 26.099 0.960 12.010 1.00 0.00 H +HETATM 1522 O HOH A 508 29.412 10.031 27.915 1.00 0.00 O +HETATM 1523 H1 HOH A 508 29.870 9.396 28.466 1.00 0.00 H +HETATM 1524 H2 HOH A 508 29.296 10.797 28.473 1.00 0.00 H +HETATM 1525 O HOH A 509 27.565 36.541 49.230 1.00 0.00 O +HETATM 1526 H1 HOH A 509 26.842 36.445 48.610 1.00 0.00 H +HETATM 1527 H2 HOH A 509 28.019 37.334 48.952 1.00 0.00 H +HETATM 1528 O HOH A 510 15.032 23.020 16.730 1.00 0.00 O +HETATM 1529 H1 HOH A 510 15.150 22.883 15.790 1.00 0.00 H +HETATM 1530 H2 HOH A 510 15.906 22.916 17.101 1.00 0.00 H +HETATM 1531 O HOH A 511 25.643 19.306 49.519 1.00 0.00 O +HETATM 1532 H1 HOH A 511 24.760 19.588 49.280 1.00 0.00 H +HETATM 1533 H2 HOH A 511 26.161 20.109 49.521 1.00 0.00 H +HETATM 1534 O HOH A 512 46.632 48.940 43.952 1.00 0.00 O +HETATM 1535 H1 HOH A 512 47.483 49.024 44.382 1.00 0.00 H +HETATM 1536 H2 HOH A 512 46.037 48.667 44.647 1.00 0.00 H +HETATM 1537 O HOH A 513 47.703 6.880 5.152 1.00 0.00 O +HETATM 1538 H1 HOH A 513 47.861 7.671 4.637 1.00 0.00 H +HETATM 1539 H2 HOH A 513 47.455 7.200 6.017 1.00 0.00 H +HETATM 1540 O HOH A 514 12.649 30.012 6.208 1.00 0.00 O +HETATM 1541 H1 HOH A 514 12.399 30.259 5.317 1.00 0.00 H +HETATM 1542 H2 HOH A 514 13.313 29.335 6.093 1.00 0.00 H +HETATM 1543 O HOH A 515 49.481 8.202 37.122 1.00 0.00 O +HETATM 1544 H1 HOH A 515 48.690 8.234 37.659 1.00 0.00 H +HETATM 1545 H2 HOH A 515 49.386 7.409 36.598 1.00 0.00 H +HETATM 1546 O HOH A 516 16.386 22.189 25.509 1.00 0.00 O +HETATM 1547 H1 HOH A 516 15.892 22.099 24.694 1.00 0.00 H +HETATM 1548 H2 HOH A 516 16.968 22.932 25.359 1.00 0.00 H +HETATM 1549 O HOH A 517 1.631 25.599 7.151 1.00 0.00 O +HETATM 1550 H1 HOH A 517 1.952 26.081 7.913 1.00 0.00 H +HETATM 1551 H2 HOH A 517 0.705 25.829 7.092 1.00 0.00 H +HETATM 1552 O HOH A 518 36.235 2.868 49.140 1.00 0.00 O +HETATM 1553 H1 HOH A 518 36.476 2.506 48.287 1.00 0.00 H +HETATM 1554 H2 HOH A 518 36.705 2.328 49.773 1.00 0.00 H +HETATM 1555 O HOH A 519 23.796 49.303 47.160 1.00 0.00 O +HETATM 1556 H1 HOH A 519 23.141 49.053 46.509 1.00 0.00 H +HETATM 1557 H2 HOH A 519 24.467 48.626 47.101 1.00 0.00 H +HETATM 1558 O HOH A 520 27.031 24.532 37.815 1.00 0.00 O +HETATM 1559 H1 HOH A 520 27.707 23.914 38.093 1.00 0.00 H +HETATM 1560 H2 HOH A 520 26.842 25.052 38.594 1.00 0.00 H +HETATM 1561 O HOH A 521 48.751 8.880 26.574 1.00 0.00 O +HETATM 1562 H1 HOH A 521 48.200 8.331 27.132 1.00 0.00 H +HETATM 1563 H2 HOH A 521 49.641 8.724 26.885 1.00 0.00 H +HETATM 1564 O HOH A 522 19.578 8.146 48.942 1.00 0.00 O +HETATM 1565 H1 HOH A 522 18.764 7.856 48.529 1.00 0.00 H +HETATM 1566 H2 HOH A 522 19.597 7.694 49.783 1.00 0.00 H +HETATM 1567 O HOH A 523 7.232 26.060 32.592 1.00 0.00 O +HETATM 1568 H1 HOH A 523 6.740 26.815 32.269 1.00 0.00 H +HETATM 1569 H2 HOH A 523 8.023 26.041 32.057 1.00 0.00 H +HETATM 1570 O HOH A 524 17.209 30.207 35.001 1.00 0.00 O +HETATM 1571 H1 HOH A 524 16.965 29.575 34.324 1.00 0.00 H +HETATM 1572 H2 HOH A 524 16.845 31.037 34.700 1.00 0.00 H +HETATM 1573 O HOH A 525 15.520 19.130 32.296 1.00 0.00 O +HETATM 1574 H1 HOH A 525 15.270 18.214 32.418 1.00 0.00 H +HETATM 1575 H2 HOH A 525 14.712 19.567 32.029 1.00 0.00 H +HETATM 1576 O HOH A 526 46.572 8.042 10.289 1.00 0.00 O +HETATM 1577 H1 HOH A 526 45.926 7.594 10.835 1.00 0.00 H +HETATM 1578 H2 HOH A 526 47.400 7.928 10.751 1.00 0.00 H +HETATM 1579 O HOH A 527 14.418 37.884 23.735 1.00 0.00 O +HETATM 1580 H1 HOH A 527 15.196 37.785 23.186 1.00 0.00 H +HETATM 1581 H2 HOH A 527 13.787 37.264 23.373 1.00 0.00 H +HETATM 1582 O HOH A 528 34.289 28.455 35.266 1.00 0.00 O +HETATM 1583 H1 HOH A 528 33.676 28.671 34.563 1.00 0.00 H +HETATM 1584 H2 HOH A 528 34.887 29.200 35.302 1.00 0.00 H +HETATM 1585 O HOH A 529 46.310 43.810 25.371 1.00 0.00 O +HETATM 1586 H1 HOH A 529 46.307 42.997 25.876 1.00 0.00 H +HETATM 1587 H2 HOH A 529 46.826 44.419 25.896 1.00 0.00 H +HETATM 1588 O HOH A 530 38.007 24.927 25.992 1.00 0.00 O +HETATM 1589 H1 HOH A 530 37.875 24.330 26.729 1.00 0.00 H +HETATM 1590 H2 HOH A 530 38.402 24.386 25.311 1.00 0.00 H +HETATM 1591 O HOH A 531 21.815 2.746 10.328 1.00 0.00 O +HETATM 1592 H1 HOH A 531 22.183 3.594 10.081 1.00 0.00 H +HETATM 1593 H2 HOH A 531 22.387 2.104 9.912 1.00 0.00 H +HETATM 1594 O HOH A 532 8.470 11.543 19.150 1.00 0.00 O +HETATM 1595 H1 HOH A 532 8.066 12.211 18.596 1.00 0.00 H +HETATM 1596 H2 HOH A 532 8.630 11.984 19.982 1.00 0.00 H +HETATM 1597 O HOH A 533 27.525 48.703 13.406 1.00 0.00 O +HETATM 1598 H1 HOH A 533 27.694 48.021 12.755 1.00 0.00 H +HETATM 1599 H2 HOH A 533 26.728 49.134 13.102 1.00 0.00 H +HETATM 1600 O HOH A 534 19.304 47.863 36.253 1.00 0.00 O +HETATM 1601 H1 HOH A 534 18.814 48.182 37.011 1.00 0.00 H +HETATM 1602 H2 HOH A 534 19.778 47.099 36.576 1.00 0.00 H +HETATM 1603 O HOH A 535 33.396 17.973 14.741 1.00 0.00 O +HETATM 1604 H1 HOH A 535 32.909 17.425 15.357 1.00 0.00 H +HETATM 1605 H2 HOH A 535 34.286 17.994 15.089 1.00 0.00 H +HETATM 1606 O HOH A 536 35.374 11.470 24.509 1.00 0.00 O +HETATM 1607 H1 HOH A 536 35.444 12.162 23.851 1.00 0.00 H +HETATM 1608 H2 HOH A 536 35.902 10.753 24.162 1.00 0.00 H +HETATM 1609 O HOH A 537 27.407 5.500 25.103 1.00 0.00 O +HETATM 1610 H1 HOH A 537 27.254 4.830 25.770 1.00 0.00 H +HETATM 1611 H2 HOH A 537 26.721 5.356 24.454 1.00 0.00 H +HETATM 1612 O HOH A 538 5.351 10.300 37.036 1.00 0.00 O +HETATM 1613 H1 HOH A 538 5.417 9.587 36.399 1.00 0.00 H +HETATM 1614 H2 HOH A 538 6.249 10.451 37.324 1.00 0.00 H +HETATM 1615 O HOH A 539 11.580 23.912 15.061 1.00 0.00 O +HETATM 1616 H1 HOH A 539 12.501 23.686 14.930 1.00 0.00 H +HETATM 1617 H2 HOH A 539 11.145 23.626 14.260 1.00 0.00 H +HETATM 1618 O HOH A 540 41.960 45.600 26.996 1.00 0.00 O +HETATM 1619 H1 HOH A 540 42.001 45.011 27.750 1.00 0.00 H +HETATM 1620 H2 HOH A 540 42.410 46.392 27.284 1.00 0.00 H +HETATM 1621 O HOH A 541 36.762 23.907 4.884 1.00 0.00 O +HETATM 1622 H1 HOH A 541 37.088 24.706 4.469 1.00 0.00 H +HETATM 1623 H2 HOH A 541 36.984 23.209 4.270 1.00 0.00 H +HETATM 1624 O HOH A 542 40.034 26.210 19.078 1.00 0.00 O +HETATM 1625 H1 HOH A 542 39.693 26.652 19.856 1.00 0.00 H +HETATM 1626 H2 HOH A 542 39.769 25.298 19.184 1.00 0.00 H +HETATM 1627 O HOH A 543 1.577 13.191 3.938 1.00 0.00 O +HETATM 1628 H1 HOH A 543 1.678 12.615 4.696 1.00 0.00 H +HETATM 1629 H2 HOH A 543 2.219 12.873 3.306 1.00 0.00 H +HETATM 1630 O HOH A 544 20.060 34.350 40.852 1.00 0.00 O +HETATM 1631 H1 HOH A 544 20.837 34.324 40.294 1.00 0.00 H +HETATM 1632 H2 HOH A 544 19.984 33.465 41.203 1.00 0.00 H +HETATM 1633 O HOH A 545 34.452 35.570 46.826 1.00 0.00 O +HETATM 1634 H1 HOH A 545 35.164 35.305 46.243 1.00 0.00 H +HETATM 1635 H2 HOH A 545 34.317 36.497 46.637 1.00 0.00 H +HETATM 1636 O HOH A 546 30.617 16.672 6.401 1.00 0.00 O +HETATM 1637 H1 HOH A 546 31.413 16.396 6.857 1.00 0.00 H +HETATM 1638 H2 HOH A 546 29.909 16.481 7.014 1.00 0.00 H +HETATM 1639 O HOH A 547 21.890 18.131 41.175 1.00 0.00 O +HETATM 1640 H1 HOH A 547 22.698 18.462 40.783 1.00 0.00 H +HETATM 1641 H2 HOH A 547 21.828 17.226 40.875 1.00 0.00 H +HETATM 1642 O HOH A 548 43.505 20.626 23.140 1.00 0.00 O +HETATM 1643 H1 HOH A 548 44.065 20.411 23.886 1.00 0.00 H +HETATM 1644 H2 HOH A 548 42.752 21.071 23.524 1.00 0.00 H +HETATM 1645 O HOH A 549 14.248 13.060 36.450 1.00 0.00 O +HETATM 1646 H1 HOH A 549 13.312 13.159 36.271 1.00 0.00 H +HETATM 1647 H2 HOH A 549 14.396 13.563 37.248 1.00 0.00 H +HETATM 1648 O HOH A 550 24.863 26.470 36.096 1.00 0.00 O +HETATM 1649 H1 HOH A 550 25.017 26.683 35.175 1.00 0.00 H +HETATM 1650 H2 HOH A 550 25.012 27.290 36.562 1.00 0.00 H +HETATM 1651 O HOH A 551 2.088 0.360 40.052 1.00 0.00 O +HETATM 1652 H1 HOH A 551 2.295 1.293 40.118 1.00 0.00 H +HETATM 1653 H2 HOH A 551 1.285 0.254 40.558 1.00 0.00 H +HETATM 1654 O HOH A 552 35.031 47.576 2.077 1.00 0.00 O +HETATM 1655 H1 HOH A 552 35.049 48.282 2.723 1.00 0.00 H +HETATM 1656 H2 HOH A 552 34.725 47.991 1.273 1.00 0.00 H +HETATM 1657 O HOH A 553 34.797 8.018 41.883 1.00 0.00 O +HETATM 1658 H1 HOH A 553 34.981 7.137 42.210 1.00 0.00 H +HETATM 1659 H2 HOH A 553 35.339 8.593 42.419 1.00 0.00 H +HETATM 1660 O HOH A 554 13.556 49.406 46.503 1.00 0.00 O +HETATM 1661 H1 HOH A 554 13.739 49.990 47.239 1.00 0.00 H +HETATM 1662 H2 HOH A 554 13.436 48.546 46.900 1.00 0.00 H +HETATM 1663 O HOH A 555 31.734 27.608 17.331 1.00 0.00 O +HETATM 1664 H1 HOH A 555 31.145 28.231 17.758 1.00 0.00 H +HETATM 1665 H2 HOH A 555 32.495 27.561 17.906 1.00 0.00 H +HETATM 1666 O HOH A 556 36.703 8.971 0.580 1.00 0.00 O +HETATM 1667 H1 HOH A 556 36.997 9.111 1.480 1.00 0.00 H +HETATM 1668 H2 HOH A 556 36.010 9.615 0.450 1.00 0.00 H +HETATM 1669 O HOH A 557 16.016 2.974 35.133 1.00 0.00 O +HETATM 1670 H1 HOH A 557 15.156 2.555 35.175 1.00 0.00 H +HETATM 1671 H2 HOH A 557 16.336 2.958 36.033 1.00 0.00 H +HETATM 1672 O HOH A 558 5.451 47.956 47.185 1.00 0.00 O +HETATM 1673 H1 HOH A 558 6.083 48.525 47.624 1.00 0.00 H +HETATM 1674 H2 HOH A 558 5.771 47.070 47.344 1.00 0.00 H +HETATM 1675 O HOH A 559 46.884 21.142 45.143 1.00 0.00 O +HETATM 1676 H1 HOH A 559 46.210 21.338 45.794 1.00 0.00 H +HETATM 1677 H2 HOH A 559 47.087 20.218 45.276 1.00 0.00 H +HETATM 1678 O HOH A 560 16.303 3.797 28.424 1.00 0.00 O +HETATM 1679 H1 HOH A 560 16.250 2.872 28.182 1.00 0.00 H +HETATM 1680 H2 HOH A 560 15.478 4.173 28.124 1.00 0.00 H +HETATM 1681 O HOH A 561 47.817 44.437 31.582 1.00 0.00 O +HETATM 1682 H1 HOH A 561 47.378 44.774 30.801 1.00 0.00 H +HETATM 1683 H2 HOH A 561 47.473 44.966 32.299 1.00 0.00 H +HETATM 1684 O HOH A 562 22.572 28.955 36.144 1.00 0.00 O +HETATM 1685 H1 HOH A 562 22.134 28.373 35.523 1.00 0.00 H +HETATM 1686 H2 HOH A 562 22.725 29.760 35.654 1.00 0.00 H +HETATM 1687 O HOH A 563 21.559 40.084 12.898 1.00 0.00 O +HETATM 1688 H1 HOH A 563 20.654 40.355 13.054 1.00 0.00 H +HETATM 1689 H2 HOH A 563 21.542 39.665 12.040 1.00 0.00 H +HETATM 1690 O HOH A 564 1.442 6.421 36.640 1.00 0.00 O +HETATM 1691 H1 HOH A 564 0.888 6.807 37.319 1.00 0.00 H +HETATM 1692 H2 HOH A 564 2.298 6.323 37.054 1.00 0.00 H +HETATM 1693 O HOH A 565 35.721 8.418 25.135 1.00 0.00 O +HETATM 1694 H1 HOH A 565 35.698 8.317 26.087 1.00 0.00 H +HETATM 1695 H2 HOH A 565 35.756 7.524 24.798 1.00 0.00 H +HETATM 1696 O HOH A 566 14.775 25.584 28.840 1.00 0.00 O +HETATM 1697 H1 HOH A 566 14.141 24.869 28.783 1.00 0.00 H +HETATM 1698 H2 HOH A 566 14.285 26.313 29.216 1.00 0.00 H +HETATM 1699 O HOH A 567 0.967 28.846 5.906 1.00 0.00 O +HETATM 1700 H1 HOH A 567 1.828 29.211 6.108 1.00 0.00 H +HETATM 1701 H2 HOH A 567 0.948 28.005 6.360 1.00 0.00 H +HETATM 1702 O HOH A 568 36.652 32.042 10.649 1.00 0.00 O +HETATM 1703 H1 HOH A 568 35.720 31.904 10.478 1.00 0.00 H +HETATM 1704 H2 HOH A 568 36.949 32.597 9.931 1.00 0.00 H +HETATM 1705 O HOH A 569 25.158 34.750 7.813 1.00 0.00 O +HETATM 1706 H1 HOH A 569 25.548 34.074 7.257 1.00 0.00 H +HETATM 1707 H2 HOH A 569 25.878 35.057 8.361 1.00 0.00 H +HETATM 1708 O HOH A 570 45.900 24.540 26.324 1.00 0.00 O +HETATM 1709 H1 HOH A 570 45.513 25.170 25.717 1.00 0.00 H +HETATM 1710 H2 HOH A 570 45.965 25.011 27.153 1.00 0.00 H +HETATM 1711 O HOH A 571 27.136 27.348 41.027 1.00 0.00 O +HETATM 1712 H1 HOH A 571 26.541 27.997 40.653 1.00 0.00 H +HETATM 1713 H2 HOH A 571 26.809 27.202 41.913 1.00 0.00 H +HETATM 1714 O HOH A 572 16.972 40.789 10.157 1.00 0.00 O +HETATM 1715 H1 HOH A 572 16.293 40.441 10.734 1.00 0.00 H +HETATM 1716 H2 HOH A 572 17.162 41.659 10.504 1.00 0.00 H +HETATM 1717 O HOH A 573 46.297 9.399 3.927 1.00 0.00 O +HETATM 1718 H1 HOH A 573 47.030 9.302 3.319 1.00 0.00 H +HETATM 1719 H2 HOH A 573 45.546 9.036 3.459 1.00 0.00 H +HETATM 1720 O HOH A 574 46.810 45.333 5.642 1.00 0.00 O +HETATM 1721 H1 HOH A 574 46.274 45.785 4.989 1.00 0.00 H +HETATM 1722 H2 HOH A 574 47.676 45.726 5.557 1.00 0.00 H +HETATM 1723 O HOH A 575 40.580 21.623 49.733 1.00 0.00 O +HETATM 1724 H1 HOH A 575 41.304 20.997 49.763 1.00 0.00 H +HETATM 1725 H2 HOH A 575 40.374 21.710 48.804 1.00 0.00 H +HETATM 1726 O HOH A 576 3.164 41.633 34.046 1.00 0.00 O +HETATM 1727 H1 HOH A 576 3.412 41.630 34.970 1.00 0.00 H +HETATM 1728 H2 HOH A 576 2.221 41.482 34.049 1.00 0.00 H +HETATM 1729 O HOH A 577 3.741 19.140 12.322 1.00 0.00 O +HETATM 1730 H1 HOH A 577 4.389 19.455 12.952 1.00 0.00 H +HETATM 1731 H2 HOH A 577 2.909 19.490 12.636 1.00 0.00 H +HETATM 1732 O HOH A 578 11.989 29.710 9.587 1.00 0.00 O +HETATM 1733 H1 HOH A 578 11.358 30.409 9.759 1.00 0.00 H +HETATM 1734 H2 HOH A 578 12.815 30.164 9.428 1.00 0.00 H +HETATM 1735 O HOH A 579 24.668 34.509 48.140 1.00 0.00 O +HETATM 1736 H1 HOH A 579 24.035 34.333 48.836 1.00 0.00 H +HETATM 1737 H2 HOH A 579 24.611 33.749 47.564 1.00 0.00 H +HETATM 1738 O HOH A 580 7.031 30.296 16.668 1.00 0.00 O +HETATM 1739 H1 HOH A 580 7.333 29.799 15.908 1.00 0.00 H +HETATM 1740 H2 HOH A 580 7.831 30.605 17.089 1.00 0.00 H +HETATM 1741 O HOH A 581 12.359 33.362 14.684 1.00 0.00 O +HETATM 1742 H1 HOH A 581 12.047 32.473 14.513 1.00 0.00 H +HETATM 1743 H2 HOH A 581 12.970 33.268 15.412 1.00 0.00 H +HETATM 1744 O HOH A 582 24.650 30.969 1.545 1.00 0.00 O +HETATM 1745 H1 HOH A 582 24.028 31.225 0.863 1.00 0.00 H +HETATM 1746 H2 HOH A 582 25.509 31.089 1.146 1.00 0.00 H +HETATM 1747 O HOH A 583 48.998 23.278 41.274 1.00 0.00 O +HETATM 1748 H1 HOH A 583 48.224 23.380 41.829 1.00 0.00 H +HETATM 1749 H2 HOH A 583 49.663 23.828 41.684 1.00 0.00 H +HETATM 1750 O HOH A 584 21.691 48.310 35.897 1.00 0.00 O +HETATM 1751 H1 HOH A 584 22.280 48.257 35.144 1.00 0.00 H +HETATM 1752 H2 HOH A 584 22.214 48.721 36.583 1.00 0.00 H +HETATM 1753 O HOH A 585 47.757 34.982 32.079 1.00 0.00 O +HETATM 1754 H1 HOH A 585 47.245 35.733 32.379 1.00 0.00 H +HETATM 1755 H2 HOH A 585 48.129 34.608 32.876 1.00 0.00 H +HETATM 1756 O HOH A 586 38.038 28.442 45.787 1.00 0.00 O +HETATM 1757 H1 HOH A 586 37.173 28.778 45.552 1.00 0.00 H +HETATM 1758 H2 HOH A 586 38.247 28.872 46.614 1.00 0.00 H +HETATM 1759 O HOH A 587 42.034 30.090 42.151 1.00 0.00 O +HETATM 1760 H1 HOH A 587 41.577 30.523 41.429 1.00 0.00 H +HETATM 1761 H2 HOH A 587 42.648 29.494 41.725 1.00 0.00 H +HETATM 1762 O HOH A 588 36.897 49.551 25.156 1.00 0.00 O +HETATM 1763 H1 HOH A 588 37.275 48.755 24.783 1.00 0.00 H +HETATM 1764 H2 HOH A 588 36.146 49.248 25.663 1.00 0.00 H +HETATM 1765 O HOH A 589 25.119 31.781 10.256 1.00 0.00 O +HETATM 1766 H1 HOH A 589 24.989 31.059 9.642 1.00 0.00 H +HETATM 1767 H2 HOH A 589 24.627 32.509 9.880 1.00 0.00 H +HETATM 1768 O HOH A 590 35.809 37.642 12.356 1.00 0.00 O +HETATM 1769 H1 HOH A 590 36.612 37.540 11.845 1.00 0.00 H +HETATM 1770 H2 HOH A 590 35.539 36.749 12.564 1.00 0.00 H +HETATM 1771 O HOH A 591 12.792 33.509 47.210 1.00 0.00 O +HETATM 1772 H1 HOH A 591 12.871 32.707 46.693 1.00 0.00 H +HETATM 1773 H2 HOH A 591 12.106 34.010 46.774 1.00 0.00 H +HETATM 1774 O HOH A 592 5.851 8.304 25.495 1.00 0.00 O +HETATM 1775 H1 HOH A 592 5.554 9.212 25.440 1.00 0.00 H +HETATM 1776 H2 HOH A 592 6.376 8.269 26.292 1.00 0.00 H +HETATM 1777 O HOH A 593 10.312 7.806 2.696 1.00 0.00 O +HETATM 1778 H1 HOH A 593 11.213 7.842 3.018 1.00 0.00 H +HETATM 1779 H2 HOH A 593 9.776 8.032 3.453 1.00 0.00 H +HETATM 1780 O HOH A 594 12.807 29.489 0.901 1.00 0.00 O +HETATM 1781 H1 HOH A 594 12.407 28.741 1.345 1.00 0.00 H +HETATM 1782 H2 HOH A 594 12.942 29.193 0.002 1.00 0.00 H +HETATM 1783 O HOH A 595 27.200 26.638 0.882 1.00 0.00 O +HETATM 1784 H1 HOH A 595 27.848 26.438 1.557 1.00 0.00 H +HETATM 1785 H2 HOH A 595 26.473 27.040 1.355 1.00 0.00 H +HETATM 1786 O HOH A 596 0.992 37.080 24.041 1.00 0.00 O +HETATM 1787 H1 HOH A 596 1.741 37.457 23.579 1.00 0.00 H +HETATM 1788 H2 HOH A 596 1.026 37.467 24.913 1.00 0.00 H +HETATM 1789 O HOH A 597 28.681 19.887 45.630 1.00 0.00 O +HETATM 1790 H1 HOH A 597 28.162 20.366 46.276 1.00 0.00 H +HETATM 1791 H2 HOH A 597 29.548 19.812 46.025 1.00 0.00 H +HETATM 1792 O HOH A 598 32.451 16.543 38.102 1.00 0.00 O +HETATM 1793 H1 HOH A 598 32.696 17.033 37.316 1.00 0.00 H +HETATM 1794 H2 HOH A 598 33.215 16.003 38.297 1.00 0.00 H +HETATM 1795 O HOH A 599 12.722 43.206 16.027 1.00 0.00 O +HETATM 1796 H1 HOH A 599 12.063 43.747 15.591 1.00 0.00 H +HETATM 1797 H2 HOH A 599 12.651 43.438 16.951 1.00 0.00 H +HETATM 1798 O HOH A 600 10.804 35.616 30.683 1.00 0.00 O +HETATM 1799 H1 HOH A 600 11.219 35.033 30.047 1.00 0.00 H +HETATM 1800 H2 HOH A 600 11.350 35.551 31.464 1.00 0.00 H +HETATM 1801 O HOH A 601 36.916 49.360 42.457 1.00 0.00 O +HETATM 1802 H1 HOH A 601 36.001 49.639 42.479 1.00 0.00 H +HETATM 1803 H2 HOH A 601 37.348 49.993 41.886 1.00 0.00 H +HETATM 1804 O HOH A 602 23.183 16.215 27.870 1.00 0.00 O +HETATM 1805 H1 HOH A 602 23.386 15.678 27.103 1.00 0.00 H +HETATM 1806 H2 HOH A 602 22.644 15.652 28.422 1.00 0.00 H +HETATM 1807 O HOH A 603 2.814 20.604 8.166 1.00 0.00 O +HETATM 1808 H1 HOH A 603 2.289 19.986 8.674 1.00 0.00 H +HETATM 1809 H2 HOH A 603 3.714 20.438 8.439 1.00 0.00 H +HETATM 1810 O HOH A 604 40.104 39.329 9.287 1.00 0.00 O +HETATM 1811 H1 HOH A 604 40.989 39.010 9.467 1.00 0.00 H +HETATM 1812 H2 HOH A 604 39.726 38.674 8.703 1.00 0.00 H +HETATM 1813 O HOH A 605 33.341 34.234 42.445 1.00 0.00 O +HETATM 1814 H1 HOH A 605 32.650 34.497 41.837 1.00 0.00 H +HETATM 1815 H2 HOH A 605 33.644 35.052 42.835 1.00 0.00 H +HETATM 1816 O HOH A 606 5.110 46.521 40.467 1.00 0.00 O +HETATM 1817 H1 HOH A 606 6.001 46.698 40.163 1.00 0.00 H +HETATM 1818 H2 HOH A 606 4.969 45.596 40.273 1.00 0.00 H +HETATM 1819 O HOH A 607 30.394 3.214 16.603 1.00 0.00 O +HETATM 1820 H1 HOH A 607 30.292 2.520 17.255 1.00 0.00 H +HETATM 1821 H2 HOH A 607 31.036 3.810 16.984 1.00 0.00 H +HETATM 1822 O HOH A 608 47.267 45.659 9.838 1.00 0.00 O +HETATM 1823 H1 HOH A 608 48.086 46.120 9.654 1.00 0.00 H +HETATM 1824 H2 HOH A 608 46.840 46.184 10.513 1.00 0.00 H +HETATM 1825 O HOH A 609 29.848 36.134 17.234 1.00 0.00 O +HETATM 1826 H1 HOH A 609 29.816 37.001 16.828 1.00 0.00 H +HETATM 1827 H2 HOH A 609 29.264 36.200 17.987 1.00 0.00 H +HETATM 1828 O HOH A 610 38.699 6.970 10.408 1.00 0.00 O +HETATM 1829 H1 HOH A 610 39.398 6.727 9.801 1.00 0.00 H +HETATM 1830 H2 HOH A 610 37.956 6.427 10.150 1.00 0.00 H +HETATM 1831 O HOH A 611 38.010 31.079 42.305 1.00 0.00 O +HETATM 1832 H1 HOH A 611 38.238 31.647 43.042 1.00 0.00 H +HETATM 1833 H2 HOH A 611 37.171 30.694 42.548 1.00 0.00 H +HETATM 1834 O HOH A 612 21.602 41.084 7.778 1.00 0.00 O +HETATM 1835 H1 HOH A 612 21.821 40.407 8.419 1.00 0.00 H +HETATM 1836 H2 HOH A 612 21.198 41.781 8.292 1.00 0.00 H +HETATM 1837 O HOH A 613 28.315 17.935 21.003 1.00 0.00 O +HETATM 1838 H1 HOH A 613 27.448 17.788 20.626 1.00 0.00 H +HETATM 1839 H2 HOH A 613 28.840 18.271 20.278 1.00 0.00 H +HETATM 1840 O HOH A 614 16.719 29.342 23.021 1.00 0.00 O +HETATM 1841 H1 HOH A 614 17.540 29.623 22.615 1.00 0.00 H +HETATM 1842 H2 HOH A 614 16.152 29.115 22.286 1.00 0.00 H +HETATM 1843 O HOH A 615 1.573 0.698 33.839 1.00 0.00 O +HETATM 1844 H1 HOH A 615 0.881 1.304 34.102 1.00 0.00 H +HETATM 1845 H2 HOH A 615 1.197 0.202 33.114 1.00 0.00 H +HETATM 1846 O HOH A 616 19.766 34.010 38.182 1.00 0.00 O +HETATM 1847 H1 HOH A 616 18.934 33.735 37.796 1.00 0.00 H +HETATM 1848 H2 HOH A 616 19.733 34.965 38.172 1.00 0.00 H +HETATM 1849 O HOH A 617 42.228 21.234 41.851 1.00 0.00 O +HETATM 1850 H1 HOH A 617 41.594 21.916 42.072 1.00 0.00 H +HETATM 1851 H2 HOH A 617 41.941 20.467 42.345 1.00 0.00 H +HETATM 1852 O HOH A 618 20.127 3.426 30.146 1.00 0.00 O +HETATM 1853 H1 HOH A 618 20.654 2.884 30.734 1.00 0.00 H +HETATM 1854 H2 HOH A 618 20.563 4.277 30.147 1.00 0.00 H +HETATM 1855 O HOH A 619 33.309 8.738 31.529 1.00 0.00 O +HETATM 1856 H1 HOH A 619 34.191 8.624 31.176 1.00 0.00 H +HETATM 1857 H2 HOH A 619 33.316 8.261 32.357 1.00 0.00 H +HETATM 1858 O HOH A 620 7.560 47.397 37.896 1.00 0.00 O +HETATM 1859 H1 HOH A 620 8.114 46.983 38.558 1.00 0.00 H +HETATM 1860 H2 HOH A 620 7.940 48.265 37.772 1.00 0.00 H +HETATM 1861 O HOH A 621 38.677 38.212 23.979 1.00 0.00 O +HETATM 1862 H1 HOH A 621 39.481 38.406 23.497 1.00 0.00 H +HETATM 1863 H2 HOH A 621 37.997 38.176 23.308 1.00 0.00 H +HETATM 1864 O HOH A 622 2.554 10.615 5.754 1.00 0.00 O +HETATM 1865 H1 HOH A 622 2.749 9.831 6.268 1.00 0.00 H +HETATM 1866 H2 HOH A 622 1.664 10.479 5.434 1.00 0.00 H +HETATM 1867 O HOH A 623 17.178 5.215 19.038 1.00 0.00 O +HETATM 1868 H1 HOH A 623 17.261 6.098 18.678 1.00 0.00 H +HETATM 1869 H2 HOH A 623 17.587 4.649 18.386 1.00 0.00 H +HETATM 1870 O HOH A 624 22.480 21.693 43.486 1.00 0.00 O +HETATM 1871 H1 HOH A 624 23.306 22.175 43.461 1.00 0.00 H +HETATM 1872 H2 HOH A 624 22.735 20.774 43.433 1.00 0.00 H +HETATM 1873 O HOH A 625 1.211 38.765 20.886 1.00 0.00 O +HETATM 1874 H1 HOH A 625 1.533 39.641 21.101 1.00 0.00 H +HETATM 1875 H2 HOH A 625 0.801 38.454 21.691 1.00 0.00 H +HETATM 1876 O HOH A 626 13.662 10.557 24.230 1.00 0.00 O +HETATM 1877 H1 HOH A 626 13.416 9.815 24.783 1.00 0.00 H +HETATM 1878 H2 HOH A 626 12.896 11.127 24.236 1.00 0.00 H +HETATM 1879 O HOH A 627 39.460 40.857 4.817 1.00 0.00 O +HETATM 1880 H1 HOH A 627 39.125 41.127 3.962 1.00 0.00 H +HETATM 1881 H2 HOH A 627 39.028 40.024 4.994 1.00 0.00 H +HETATM 1882 O HOH A 628 25.669 23.573 48.597 1.00 0.00 O +HETATM 1883 H1 HOH A 628 26.107 23.506 47.748 1.00 0.00 H +HETATM 1884 H2 HOH A 628 26.372 23.756 49.217 1.00 0.00 H +HETATM 1885 O HOH A 629 11.840 5.997 37.019 1.00 0.00 O +HETATM 1886 H1 HOH A 629 12.076 5.420 37.746 1.00 0.00 H +HETATM 1887 H2 HOH A 629 12.676 6.259 36.638 1.00 0.00 H +HETATM 1888 O HOH A 630 7.764 6.513 3.292 1.00 0.00 O +HETATM 1889 H1 HOH A 630 8.188 5.878 2.714 1.00 0.00 H +HETATM 1890 H2 HOH A 630 6.913 6.677 2.887 1.00 0.00 H +HETATM 1891 O HOH A 631 43.156 35.569 43.218 1.00 0.00 O +HETATM 1892 H1 HOH A 631 42.817 36.234 42.617 1.00 0.00 H +HETATM 1893 H2 HOH A 631 43.810 36.027 43.741 1.00 0.00 H +HETATM 1894 O HOH A 632 37.015 46.191 25.570 1.00 0.00 O +HETATM 1895 H1 HOH A 632 37.068 46.560 24.688 1.00 0.00 H +HETATM 1896 H2 HOH A 632 37.882 46.335 25.945 1.00 0.00 H +HETATM 1897 O HOH A 633 16.173 29.836 25.755 1.00 0.00 O +HETATM 1898 H1 HOH A 633 15.328 29.582 25.385 1.00 0.00 H +HETATM 1899 H2 HOH A 633 16.321 30.724 25.435 1.00 0.00 H +HETATM 1900 O HOH A 634 10.416 1.352 13.543 1.00 0.00 O +HETATM 1901 H1 HOH A 634 10.554 1.922 12.786 1.00 0.00 H +HETATM 1902 H2 HOH A 634 9.797 0.692 13.238 1.00 0.00 H +HETATM 1903 O HOH A 635 38.353 42.719 25.828 1.00 0.00 O +HETATM 1904 H1 HOH A 635 38.710 43.410 26.386 1.00 0.00 H +HETATM 1905 H2 HOH A 635 37.507 43.056 25.539 1.00 0.00 H +HETATM 1906 O HOH A 636 26.538 3.980 1.110 1.00 0.00 O +HETATM 1907 H1 HOH A 636 26.195 4.369 1.915 1.00 0.00 H +HETATM 1908 H2 HOH A 636 26.410 4.653 0.443 1.00 0.00 H +HETATM 1909 O HOH A 637 27.969 47.738 15.943 1.00 0.00 O +HETATM 1910 H1 HOH A 637 27.652 47.537 16.824 1.00 0.00 H +HETATM 1911 H2 HOH A 637 27.376 48.416 15.623 1.00 0.00 H +HETATM 1912 O HOH A 638 20.814 17.084 35.352 1.00 0.00 O +HETATM 1913 H1 HOH A 638 20.119 17.041 36.010 1.00 0.00 H +HETATM 1914 H2 HOH A 638 21.597 16.779 35.808 1.00 0.00 H +HETATM 1915 O HOH A 639 9.795 17.318 27.243 1.00 0.00 O +HETATM 1916 H1 HOH A 639 10.278 18.124 27.060 1.00 0.00 H +HETATM 1917 H2 HOH A 639 9.206 17.545 27.960 1.00 0.00 H +HETATM 1918 O HOH A 640 44.377 35.788 48.989 1.00 0.00 O +HETATM 1919 H1 HOH A 640 44.632 34.933 48.642 1.00 0.00 H +HETATM 1920 H2 HOH A 640 43.430 35.728 49.105 1.00 0.00 H +HETATM 1921 O HOH A 641 37.550 11.863 44.230 1.00 0.00 O +HETATM 1922 H1 HOH A 641 36.904 11.477 43.639 1.00 0.00 H +HETATM 1923 H2 HOH A 641 37.711 12.736 43.877 1.00 0.00 H +HETATM 1924 O HOH A 642 28.947 27.155 39.434 1.00 0.00 O +HETATM 1925 H1 HOH A 642 29.214 27.059 38.519 1.00 0.00 H +HETATM 1926 H2 HOH A 642 28.513 26.330 39.646 1.00 0.00 H +HETATM 1927 O HOH A 643 39.390 20.309 32.622 1.00 0.00 O +HETATM 1928 H1 HOH A 643 39.514 19.808 33.429 1.00 0.00 H +HETATM 1929 H2 HOH A 643 40.173 20.851 32.551 1.00 0.00 H +HETATM 1930 O HOH A 644 14.942 38.119 3.327 1.00 0.00 O +HETATM 1931 H1 HOH A 644 14.764 37.435 2.680 1.00 0.00 H +HETATM 1932 H2 HOH A 644 14.454 38.879 3.014 1.00 0.00 H +HETATM 1933 O HOH A 645 9.338 29.178 15.056 1.00 0.00 O +HETATM 1934 H1 HOH A 645 9.965 29.821 14.726 1.00 0.00 H +HETATM 1935 H2 HOH A 645 9.178 28.595 14.316 1.00 0.00 H +HETATM 1936 O HOH A 646 11.493 17.052 23.104 1.00 0.00 O +HETATM 1937 H1 HOH A 646 10.892 17.792 23.200 1.00 0.00 H +HETATM 1938 H2 HOH A 646 12.079 17.307 22.395 1.00 0.00 H +HETATM 1939 O HOH A 647 43.693 10.910 40.845 1.00 0.00 O +HETATM 1940 H1 HOH A 647 43.198 10.237 40.379 1.00 0.00 H +HETATM 1941 H2 HOH A 647 44.542 10.934 40.407 1.00 0.00 H +HETATM 1942 O HOH A 648 37.168 1.888 9.586 1.00 0.00 O +HETATM 1943 H1 HOH A 648 37.236 2.202 10.488 1.00 0.00 H +HETATM 1944 H2 HOH A 648 36.804 2.626 9.100 1.00 0.00 H +HETATM 1945 O HOH A 649 46.738 37.997 43.082 1.00 0.00 O +HETATM 1946 H1 HOH A 649 46.004 38.562 42.841 1.00 0.00 H +HETATM 1947 H2 HOH A 649 47.512 38.548 42.976 1.00 0.00 H +HETATM 1948 O HOH A 650 46.208 17.678 10.732 1.00 0.00 O +HETATM 1949 H1 HOH A 650 47.143 17.726 10.932 1.00 0.00 H +HETATM 1950 H2 HOH A 650 45.784 18.149 11.446 1.00 0.00 H +HETATM 1951 O HOH A 651 41.766 13.899 19.741 1.00 0.00 O +HETATM 1952 H1 HOH A 651 42.052 13.874 18.827 1.00 0.00 H +HETATM 1953 H2 HOH A 651 42.216 13.165 20.155 1.00 0.00 H +HETATM 1954 O HOH A 652 25.219 46.663 38.510 1.00 0.00 O +HETATM 1955 H1 HOH A 652 25.786 47.404 38.723 1.00 0.00 H +HETATM 1956 H2 HOH A 652 24.772 46.457 39.329 1.00 0.00 H +HETATM 1957 O HOH A 653 2.976 2.818 5.855 1.00 0.00 O +HETATM 1958 H1 HOH A 653 3.095 1.919 6.163 1.00 0.00 H +HETATM 1959 H2 HOH A 653 3.405 3.359 6.515 1.00 0.00 H +HETATM 1960 O HOH A 654 35.623 6.717 35.278 1.00 0.00 O +HETATM 1961 H1 HOH A 654 36.183 6.249 35.898 1.00 0.00 H +HETATM 1962 H2 HOH A 654 35.915 6.422 34.418 1.00 0.00 H +HETATM 1963 O HOH A 655 6.115 43.669 6.805 1.00 0.00 O +HETATM 1964 H1 HOH A 655 5.188 43.708 7.041 1.00 0.00 H +HETATM 1965 H2 HOH A 655 6.244 42.780 6.479 1.00 0.00 H +HETATM 1966 O HOH A 656 49.853 7.952 14.899 1.00 0.00 O +HETATM 1967 H1 HOH A 656 49.962 7.946 13.948 1.00 0.00 H +HETATM 1968 H2 HOH A 656 49.992 8.863 15.153 1.00 0.00 H +HETATM 1969 O HOH A 657 14.113 19.103 24.950 1.00 0.00 O +HETATM 1970 H1 HOH A 657 15.025 19.391 24.984 1.00 0.00 H +HETATM 1971 H2 HOH A 657 13.858 18.999 25.865 1.00 0.00 H +HETATM 1972 O HOH A 658 32.619 16.909 10.029 1.00 0.00 O +HETATM 1973 H1 HOH A 658 32.192 17.762 10.105 1.00 0.00 H +HETATM 1974 H2 HOH A 658 33.250 16.891 10.746 1.00 0.00 H +HETATM 1975 O HOH A 659 44.394 9.465 31.936 1.00 0.00 O +HETATM 1976 H1 HOH A 659 43.613 9.755 32.407 1.00 0.00 H +HETATM 1977 H2 HOH A 659 45.102 9.537 32.573 1.00 0.00 H +HETATM 1978 O HOH A 660 16.446 17.280 2.835 1.00 0.00 O +HETATM 1979 H1 HOH A 660 15.508 17.470 2.838 1.00 0.00 H +HETATM 1980 H2 HOH A 660 16.847 18.030 3.272 1.00 0.00 H +HETATM 1981 O HOH A 661 43.675 22.346 10.713 1.00 0.00 O +HETATM 1982 H1 HOH A 661 43.911 22.137 11.617 1.00 0.00 H +HETATM 1983 H2 HOH A 661 43.199 23.172 10.772 1.00 0.00 H +HETATM 1984 O HOH A 662 34.447 23.706 7.240 1.00 0.00 O +HETATM 1985 H1 HOH A 662 33.821 23.356 6.606 1.00 0.00 H +HETATM 1986 H2 HOH A 662 34.699 24.557 6.886 1.00 0.00 H +HETATM 1987 O HOH A 663 19.789 42.639 9.762 1.00 0.00 O +HETATM 1988 H1 HOH A 663 19.425 43.377 9.272 1.00 0.00 H +HETATM 1989 H2 HOH A 663 19.173 41.923 9.614 1.00 0.00 H +HETATM 1990 O HOH A 664 41.258 30.412 1.062 1.00 0.00 O +HETATM 1991 H1 HOH A 664 41.181 29.458 1.078 1.00 0.00 H +HETATM 1992 H2 HOH A 664 40.506 30.707 0.553 1.00 0.00 H +HETATM 1993 O HOH A 665 14.100 23.114 1.638 1.00 0.00 O +HETATM 1994 H1 HOH A 665 14.346 23.584 0.841 1.00 0.00 H +HETATM 1995 H2 HOH A 665 13.245 23.471 1.874 1.00 0.00 H +HETATM 1996 O HOH A 666 48.735 33.295 11.400 1.00 0.00 O +HETATM 1997 H1 HOH A 666 47.813 33.438 11.185 1.00 0.00 H +HETATM 1998 H2 HOH A 666 48.762 33.290 12.355 1.00 0.00 H +HETATM 1999 O HOH A 667 34.142 45.470 21.182 1.00 0.00 O +HETATM 2000 H1 HOH A 667 33.474 44.989 21.673 1.00 0.00 H +HETATM 2001 H2 HOH A 667 34.508 44.826 20.579 1.00 0.00 H +HETATM 2002 O HOH A 668 49.395 13.527 13.754 1.00 0.00 O +HETATM 2003 H1 HOH A 668 48.604 13.581 14.291 1.00 0.00 H +HETATM 2004 H2 HOH A 668 50.000 12.996 14.267 1.00 0.00 H +HETATM 2005 O HOH A 669 4.646 42.040 30.148 1.00 0.00 O +HETATM 2006 H1 HOH A 669 4.424 41.170 30.479 1.00 0.00 H +HETATM 2007 H2 HOH A 669 5.236 42.406 30.805 1.00 0.00 H +HETATM 2008 O HOH A 670 42.249 41.283 10.648 1.00 0.00 O +HETATM 2009 H1 HOH A 670 42.066 42.061 10.122 1.00 0.00 H +HETATM 2010 H2 HOH A 670 42.874 40.782 10.128 1.00 0.00 H +HETATM 2011 O HOH A 671 10.918 47.742 25.071 1.00 0.00 O +HETATM 2012 H1 HOH A 671 11.644 47.118 25.082 1.00 0.00 H +HETATM 2013 H2 HOH A 671 10.305 47.387 24.430 1.00 0.00 H +HETATM 2014 O HOH A 672 14.830 31.879 14.002 1.00 0.00 O +HETATM 2015 H1 HOH A 672 14.247 32.323 13.385 1.00 0.00 H +HETATM 2016 H2 HOH A 672 15.707 32.017 13.648 1.00 0.00 H +HETATM 2017 O HOH A 673 36.408 43.215 14.447 1.00 0.00 O +HETATM 2018 H1 HOH A 673 36.228 44.155 14.407 1.00 0.00 H +HETATM 2019 H2 HOH A 673 36.074 42.942 15.300 1.00 0.00 H +HETATM 2020 O HOH A 674 11.124 7.801 14.731 1.00 0.00 O +HETATM 2021 H1 HOH A 674 10.581 7.221 15.266 1.00 0.00 H +HETATM 2022 H2 HOH A 674 10.566 8.555 14.548 1.00 0.00 H +HETATM 2023 O HOH A 675 3.642 8.864 46.911 1.00 0.00 O +HETATM 2024 H1 HOH A 675 3.802 9.725 46.525 1.00 0.00 H +HETATM 2025 H2 HOH A 675 4.141 8.259 46.365 1.00 0.00 H +HETATM 2026 O HOH A 676 29.457 37.642 0.515 1.00 0.00 O +HETATM 2027 H1 HOH A 676 30.227 37.504 1.068 1.00 0.00 H +HETATM 2028 H2 HOH A 676 28.754 37.847 1.128 1.00 0.00 H +HETATM 2029 O HOH A 677 36.426 2.248 1.135 1.00 0.00 O +HETATM 2030 H1 HOH A 677 36.324 2.987 1.735 1.00 0.00 H +HETATM 2031 H2 HOH A 677 36.363 2.634 0.264 1.00 0.00 H +HETATM 2032 O HOH A 678 12.113 29.214 45.641 1.00 0.00 O +HETATM 2033 H1 HOH A 678 11.274 29.624 45.430 1.00 0.00 H +HETATM 2034 H2 HOH A 678 11.885 28.458 46.178 1.00 0.00 H +HETATM 2035 O HOH A 679 33.435 17.217 47.799 1.00 0.00 O +HETATM 2036 H1 HOH A 679 32.995 16.443 48.152 1.00 0.00 H +HETATM 2037 H2 HOH A 679 34.163 17.374 48.397 1.00 0.00 H +HETATM 2038 O HOH A 680 40.136 47.789 19.151 1.00 0.00 O +HETATM 2039 H1 HOH A 680 40.572 47.071 18.691 1.00 0.00 H +HETATM 2040 H2 HOH A 680 40.842 48.258 19.592 1.00 0.00 H +HETATM 2041 O HOH A 681 35.510 1.256 17.497 1.00 0.00 O +HETATM 2042 H1 HOH A 681 35.673 2.146 17.810 1.00 0.00 H +HETATM 2043 H2 HOH A 681 34.760 1.339 16.911 1.00 0.00 H +HETATM 2044 O HOH A 682 12.129 46.367 20.203 1.00 0.00 O +HETATM 2045 H1 HOH A 682 12.668 45.583 20.100 1.00 0.00 H +HETATM 2046 H2 HOH A 682 11.368 46.074 20.701 1.00 0.00 H +HETATM 2047 O HOH A 683 17.849 41.719 28.580 1.00 0.00 O +HETATM 2048 H1 HOH A 683 17.149 41.542 29.209 1.00 0.00 H +HETATM 2049 H2 HOH A 683 18.609 41.257 28.928 1.00 0.00 H +HETATM 2050 O HOH A 684 45.785 2.292 14.024 1.00 0.00 O +HETATM 2051 H1 HOH A 684 45.894 2.895 14.760 1.00 0.00 H +HETATM 2052 H2 HOH A 684 45.506 1.471 14.425 1.00 0.00 H +HETATM 2053 O HOH A 685 44.260 30.365 17.182 1.00 0.00 O +HETATM 2054 H1 HOH A 685 43.406 30.446 17.607 1.00 0.00 H +HETATM 2055 H2 HOH A 685 44.868 30.180 17.896 1.00 0.00 H +HETATM 2056 O HOH A 686 2.593 37.561 14.972 1.00 0.00 O +HETATM 2057 H1 HOH A 686 2.494 37.608 14.021 1.00 0.00 H +HETATM 2058 H2 HOH A 686 3.477 37.227 15.107 1.00 0.00 H +HETATM 2059 O HOH A 687 13.298 49.057 36.507 1.00 0.00 O +HETATM 2060 H1 HOH A 687 13.999 48.984 35.860 1.00 0.00 H +HETATM 2061 H2 HOH A 687 12.674 48.375 36.264 1.00 0.00 H +HETATM 2062 O HOH A 688 39.340 28.871 29.028 1.00 0.00 O +HETATM 2063 H1 HOH A 688 39.473 28.233 28.327 1.00 0.00 H +HETATM 2064 H2 HOH A 688 40.162 28.871 29.515 1.00 0.00 H +HETATM 2065 O HOH A 689 5.437 20.777 43.524 1.00 0.00 O +HETATM 2066 H1 HOH A 689 4.544 21.020 43.282 1.00 0.00 H +HETATM 2067 H2 HOH A 689 5.974 21.066 42.789 1.00 0.00 H +HETATM 2068 O HOH A 690 21.134 40.858 39.231 1.00 0.00 O +HETATM 2069 H1 HOH A 690 22.083 40.980 39.186 1.00 0.00 H +HETATM 2070 H2 HOH A 690 20.920 40.344 38.455 1.00 0.00 H +HETATM 2071 O HOH A 691 28.054 33.032 32.575 1.00 0.00 O +HETATM 2072 H1 HOH A 691 27.871 33.968 32.493 1.00 0.00 H +HETATM 2073 H2 HOH A 691 28.802 32.881 31.999 1.00 0.00 H +HETATM 2074 O HOH A 692 20.746 29.309 37.555 1.00 0.00 O +HETATM 2075 H1 HOH A 692 21.374 29.765 38.115 1.00 0.00 H +HETATM 2076 H2 HOH A 692 19.894 29.658 37.812 1.00 0.00 H +HETATM 2077 O HOH A 693 22.164 26.905 -0.023 1.00 0.00 O +HETATM 2078 H1 HOH A 693 22.214 26.092 0.481 1.00 0.00 H +HETATM 2079 H2 HOH A 693 22.882 27.440 0.311 1.00 0.00 H +HETATM 2080 O HOH A 694 1.390 1.849 21.138 1.00 0.00 O +HETATM 2081 H1 HOH A 694 2.310 1.925 21.394 1.00 0.00 H +HETATM 2082 H2 HOH A 694 1.203 2.658 20.666 1.00 0.00 H +HETATM 2083 O HOH A 695 8.995 15.955 1.329 1.00 0.00 O +HETATM 2084 H1 HOH A 695 8.206 16.224 1.799 1.00 0.00 H +HETATM 2085 H2 HOH A 695 9.471 16.768 1.170 1.00 0.00 H +HETATM 2086 O HOH A 696 45.806 23.015 6.976 1.00 0.00 O +HETATM 2087 H1 HOH A 696 45.235 23.450 6.342 1.00 0.00 H +HETATM 2088 H2 HOH A 696 45.212 22.526 7.541 1.00 0.00 H +HETATM 2089 O HOH A 697 48.670 2.953 0.673 1.00 0.00 O +HETATM 2090 H1 HOH A 697 47.968 2.824 0.036 1.00 0.00 H +HETATM 2091 H2 HOH A 697 49.041 3.806 0.455 1.00 0.00 H +HETATM 2092 O HOH A 698 44.944 37.743 46.113 1.00 0.00 O +HETATM 2093 H1 HOH A 698 44.381 36.983 46.260 1.00 0.00 H +HETATM 2094 H2 HOH A 698 45.475 37.808 46.904 1.00 0.00 H +HETATM 2095 O HOH A 699 12.933 37.517 46.487 1.00 0.00 O +HETATM 2096 H1 HOH A 699 12.997 38.367 46.052 1.00 0.00 H +HETATM 2097 H2 HOH A 699 12.866 37.726 47.417 1.00 0.00 H +HETATM 2098 O HOH A 700 5.759 9.682 12.948 1.00 0.00 O +HETATM 2099 H1 HOH A 700 5.645 8.740 12.819 1.00 0.00 H +HETATM 2100 H2 HOH A 700 5.029 10.080 12.477 1.00 0.00 H +HETATM 2101 O HOH A 701 39.652 7.766 7.707 1.00 0.00 O +HETATM 2102 H1 HOH A 701 40.297 7.447 7.075 1.00 0.00 H +HETATM 2103 H2 HOH A 701 38.814 7.441 7.382 1.00 0.00 H +HETATM 2104 O HOH A 702 39.882 8.929 20.645 1.00 0.00 O +HETATM 2105 H1 HOH A 702 40.451 9.698 20.643 1.00 0.00 H +HETATM 2106 H2 HOH A 702 39.332 9.033 19.871 1.00 0.00 H +HETATM 2107 O HOH A 703 39.042 48.120 30.826 1.00 0.00 O +HETATM 2108 H1 HOH A 703 39.528 47.462 31.324 1.00 0.00 H +HETATM 2109 H2 HOH A 703 39.689 48.506 30.239 1.00 0.00 H +HETATM 2110 O HOH A 704 44.162 29.503 14.244 1.00 0.00 O +HETATM 2111 H1 HOH A 704 43.396 28.946 14.105 1.00 0.00 H +HETATM 2112 H2 HOH A 704 44.341 29.437 15.180 1.00 0.00 H +HETATM 2113 O HOH A 705 31.796 2.870 11.342 1.00 0.00 O +HETATM 2114 H1 HOH A 705 31.765 1.914 11.321 1.00 0.00 H +HETATM 2115 H2 HOH A 705 31.310 3.111 12.128 1.00 0.00 H +HETATM 2116 O HOH A 706 9.025 43.826 25.656 1.00 0.00 O +HETATM 2117 H1 HOH A 706 9.229 43.897 26.589 1.00 0.00 H +HETATM 2118 H2 HOH A 706 8.389 44.520 25.494 1.00 0.00 H +HETATM 2119 O HOH A 707 49.995 32.335 45.900 1.00 0.00 O +HETATM 2120 H1 HOH A 707 49.798 33.247 46.114 1.00 0.00 H +HETATM 2121 H2 HOH A 707 49.765 31.847 46.689 1.00 0.00 H +HETATM 2122 O HOH A 708 31.609 36.653 45.847 1.00 0.00 O +HETATM 2123 H1 HOH A 708 31.496 36.576 46.795 1.00 0.00 H +HETATM 2124 H2 HOH A 708 30.999 37.342 45.588 1.00 0.00 H +HETATM 2125 O HOH A 709 49.993 37.560 44.753 1.00 0.00 O +HETATM 2126 H1 HOH A 709 49.623 37.816 45.598 1.00 0.00 H +HETATM 2127 H2 HOH A 709 49.802 36.627 44.679 1.00 0.00 H +HETATM 2128 O HOH A 710 48.477 23.282 29.410 1.00 0.00 O +HETATM 2129 H1 HOH A 710 48.121 23.246 28.522 1.00 0.00 H +HETATM 2130 H2 HOH A 710 48.112 22.516 29.848 1.00 0.00 H +HETATM 2131 O HOH A 711 19.313 33.898 13.779 1.00 0.00 O +HETATM 2132 H1 HOH A 711 19.940 34.500 14.181 1.00 0.00 H +HETATM 2133 H2 HOH A 711 18.628 34.463 13.426 1.00 0.00 H +HETATM 2134 O HOH A 712 0.916 28.309 27.775 1.00 0.00 O +HETATM 2135 H1 HOH A 712 0.195 28.585 27.209 1.00 0.00 H +HETATM 2136 H2 HOH A 712 1.699 28.663 27.358 1.00 0.00 H +HETATM 2137 O HOH A 713 46.073 0.270 45.689 1.00 0.00 O +HETATM 2138 H1 HOH A 713 46.796 0.140 45.075 1.00 0.00 H +HETATM 2139 H2 HOH A 713 46.491 0.341 46.545 1.00 0.00 H +HETATM 2140 O HOH A 714 33.502 16.407 34.473 1.00 0.00 O +HETATM 2141 H1 HOH A 714 32.762 16.998 34.336 1.00 0.00 H +HETATM 2142 H2 HOH A 714 33.111 15.608 34.824 1.00 0.00 H +HETATM 2143 O HOH A 715 37.744 48.653 19.725 1.00 0.00 O +HETATM 2144 H1 HOH A 715 37.757 47.704 19.851 1.00 0.00 H +HETATM 2145 H2 HOH A 715 37.379 48.776 18.851 1.00 0.00 H +HETATM 2146 O HOH A 716 43.778 26.954 8.389 1.00 0.00 O +HETATM 2147 H1 HOH A 716 43.308 26.270 8.867 1.00 0.00 H +HETATM 2148 H2 HOH A 716 44.389 27.318 9.027 1.00 0.00 H +HETATM 2149 O HOH A 717 14.459 15.926 17.768 1.00 0.00 O +HETATM 2150 H1 HOH A 717 13.685 16.233 17.294 1.00 0.00 H +HETATM 2151 H2 HOH A 717 15.186 16.408 17.379 1.00 0.00 H +HETATM 2152 O HOH A 718 41.233 4.813 37.109 1.00 0.00 O +HETATM 2153 H1 HOH A 718 41.053 5.561 36.540 1.00 0.00 H +HETATM 2154 H2 HOH A 718 42.086 4.491 36.823 1.00 0.00 H +HETATM 2155 O HOH A 719 8.999 41.126 44.282 1.00 0.00 O +HETATM 2156 H1 HOH A 719 9.135 41.846 44.897 1.00 0.00 H +HETATM 2157 H2 HOH A 719 8.255 40.643 44.635 1.00 0.00 H +HETATM 2158 O HOH A 720 48.749 41.768 39.496 1.00 0.00 O +HETATM 2159 H1 HOH A 720 48.447 41.723 40.403 1.00 0.00 H +HETATM 2160 H2 HOH A 720 48.016 41.437 38.981 1.00 0.00 H +HETATM 2161 O HOH A 721 27.472 47.130 46.836 1.00 0.00 O +HETATM 2162 H1 HOH A 721 27.389 46.873 47.755 1.00 0.00 H +HETATM 2163 H2 HOH A 721 27.625 46.311 46.369 1.00 0.00 H +HETATM 2164 O HOH A 722 17.579 14.773 32.164 1.00 0.00 O +HETATM 2165 H1 HOH A 722 18.198 15.151 32.790 1.00 0.00 H +HETATM 2166 H2 HOH A 722 17.338 15.501 31.594 1.00 0.00 H +HETATM 2167 O HOH A 723 41.820 4.168 45.855 1.00 0.00 O +HETATM 2168 H1 HOH A 723 41.878 4.123 46.809 1.00 0.00 H +HETATM 2169 H2 HOH A 723 41.965 5.090 45.647 1.00 0.00 H +HETATM 2170 O HOH A 724 20.008 26.275 34.315 1.00 0.00 O +HETATM 2171 H1 HOH A 724 20.760 26.061 34.867 1.00 0.00 H +HETATM 2172 H2 HOH A 724 20.207 27.139 33.959 1.00 0.00 H +HETATM 2173 O HOH A 725 18.305 11.773 32.788 1.00 0.00 O +HETATM 2174 H1 HOH A 725 18.084 11.292 33.586 1.00 0.00 H +HETATM 2175 H2 HOH A 725 19.187 12.106 32.943 1.00 0.00 H +HETATM 2176 O HOH A 726 12.355 47.687 30.524 1.00 0.00 O +HETATM 2177 H1 HOH A 726 12.415 48.450 31.100 1.00 0.00 H +HETATM 2178 H2 HOH A 726 11.782 47.966 29.812 1.00 0.00 H +HETATM 2179 O HOH A 727 17.088 5.550 3.148 1.00 0.00 O +HETATM 2180 H1 HOH A 727 16.904 6.486 3.233 1.00 0.00 H +HETATM 2181 H2 HOH A 727 17.342 5.274 4.027 1.00 0.00 H +HETATM 2182 O HOH A 728 1.148 21.615 43.500 1.00 0.00 O +HETATM 2183 H1 HOH A 728 2.051 21.742 43.210 1.00 0.00 H +HETATM 2184 H2 HOH A 728 0.702 21.238 42.743 1.00 0.00 H +HETATM 2185 O HOH A 729 4.538 13.083 46.799 1.00 0.00 O +HETATM 2186 H1 HOH A 729 3.954 12.907 46.061 1.00 0.00 H +HETATM 2187 H2 HOH A 729 4.522 12.279 47.316 1.00 0.00 H +HETATM 2188 O HOH A 730 32.061 36.172 9.879 1.00 0.00 O +HETATM 2189 H1 HOH A 730 32.704 36.761 9.484 1.00 0.00 H +HETATM 2190 H2 HOH A 730 32.309 35.302 9.573 1.00 0.00 H +HETATM 2191 O HOH A 731 38.527 36.455 13.944 1.00 0.00 O +HETATM 2192 H1 HOH A 731 39.473 36.477 13.804 1.00 0.00 H +HETATM 2193 H2 HOH A 731 38.190 37.190 13.435 1.00 0.00 H +HETATM 2194 O HOH A 732 30.308 31.432 37.421 1.00 0.00 O +HETATM 2195 H1 HOH A 732 30.323 32.287 37.853 1.00 0.00 H +HETATM 2196 H2 HOH A 732 29.439 31.083 37.605 1.00 0.00 H +HETATM 2197 O HOH A 733 41.130 31.712 35.138 1.00 0.00 O +HETATM 2198 H1 HOH A 733 41.730 31.286 35.751 1.00 0.00 H +HETATM 2199 H2 HOH A 733 41.697 32.083 34.465 1.00 0.00 H +HETATM 2200 O HOH A 734 40.599 42.231 15.884 1.00 0.00 O +HETATM 2201 H1 HOH A 734 40.236 41.346 15.839 1.00 0.00 H +HETATM 2202 H2 HOH A 734 41.218 42.202 16.611 1.00 0.00 H +HETATM 2203 O HOH A 735 41.181 9.986 34.642 1.00 0.00 O +HETATM 2204 H1 HOH A 735 41.053 9.250 35.240 1.00 0.00 H +HETATM 2205 H2 HOH A 735 42.033 10.346 34.881 1.00 0.00 H +HETATM 2206 O HOH A 736 19.262 10.420 15.110 1.00 0.00 O +HETATM 2207 H1 HOH A 736 18.321 10.593 15.072 1.00 0.00 H +HETATM 2208 H2 HOH A 736 19.634 10.953 14.410 1.00 0.00 H +HETATM 2209 O HOH A 737 3.639 7.841 49.619 1.00 0.00 O +HETATM 2210 H1 HOH A 737 3.107 8.542 49.242 1.00 0.00 H +HETATM 2211 H2 HOH A 737 3.061 7.081 49.635 1.00 0.00 H +HETATM 2212 O HOH A 738 40.257 22.642 27.615 1.00 0.00 O +HETATM 2213 H1 HOH A 738 39.933 22.054 28.298 1.00 0.00 H +HETATM 2214 H2 HOH A 738 39.878 23.492 27.828 1.00 0.00 H +HETATM 2215 O HOH A 739 44.675 40.151 31.329 1.00 0.00 O +HETATM 2216 H1 HOH A 739 44.528 40.877 30.723 1.00 0.00 H +HETATM 2217 H2 HOH A 739 45.341 39.613 30.906 1.00 0.00 H +HETATM 2218 O HOH A 740 1.095 5.808 29.999 1.00 0.00 O +HETATM 2219 H1 HOH A 740 1.880 6.300 30.244 1.00 0.00 H +HETATM 2220 H2 HOH A 740 0.367 6.359 30.281 1.00 0.00 H +HETATM 2221 O HOH A 741 25.737 11.787 32.253 1.00 0.00 O +HETATM 2222 H1 HOH A 741 25.360 12.083 31.424 1.00 0.00 H +HETATM 2223 H2 HOH A 741 26.678 11.920 32.152 1.00 0.00 H +HETATM 2224 O HOH A 742 22.313 7.993 30.512 1.00 0.00 O +HETATM 2225 H1 HOH A 742 23.077 7.447 30.701 1.00 0.00 H +HETATM 2226 H2 HOH A 742 22.155 8.475 31.322 1.00 0.00 H +HETATM 2227 O HOH A 743 37.368 27.126 40.997 1.00 0.00 O +HETATM 2228 H1 HOH A 743 37.213 27.505 40.131 1.00 0.00 H +HETATM 2229 H2 HOH A 743 36.683 27.498 41.549 1.00 0.00 H +HETATM 2230 O HOH A 744 6.312 35.029 13.696 1.00 0.00 O +HETATM 2231 H1 HOH A 744 5.676 34.390 13.372 1.00 0.00 H +HETATM 2232 H2 HOH A 744 6.191 35.031 14.643 1.00 0.00 H +HETATM 2233 O HOH A 745 8.069 11.443 24.316 1.00 0.00 O +HETATM 2234 H1 HOH A 745 7.546 10.730 24.685 1.00 0.00 H +HETATM 2235 H2 HOH A 745 8.904 11.038 24.090 1.00 0.00 H +HETATM 2236 O HOH A 746 43.433 22.032 37.973 1.00 0.00 O +HETATM 2237 H1 HOH A 746 42.798 21.337 38.146 1.00 0.00 H +HETATM 2238 H2 HOH A 746 42.929 22.717 37.537 1.00 0.00 H +HETATM 2239 O HOH A 747 8.734 8.072 34.721 1.00 0.00 O +HETATM 2240 H1 HOH A 747 8.860 8.782 34.090 1.00 0.00 H +HETATM 2241 H2 HOH A 747 9.428 7.447 34.522 1.00 0.00 H +HETATM 2242 O HOH A 748 3.587 44.151 47.569 1.00 0.00 O +HETATM 2243 H1 HOH A 748 3.093 44.805 47.074 1.00 0.00 H +HETATM 2244 H2 HOH A 748 2.920 43.620 48.000 1.00 0.00 H +HETATM 2245 O HOH A 749 42.549 24.984 22.501 1.00 0.00 O +HETATM 2246 H1 HOH A 749 41.697 24.837 22.913 1.00 0.00 H +HETATM 2247 H2 HOH A 749 43.116 24.310 22.871 1.00 0.00 H +HETATM 2248 O HOH A 750 3.746 7.573 41.349 1.00 0.00 O +HETATM 2249 H1 HOH A 750 2.799 7.703 41.306 1.00 0.00 H +HETATM 2250 H2 HOH A 750 3.863 6.851 41.964 1.00 0.00 H +HETATM 2251 O HOH A 751 42.713 33.122 46.818 1.00 0.00 O +HETATM 2252 H1 HOH A 751 43.509 33.150 47.349 1.00 0.00 H +HETATM 2253 H2 HOH A 751 42.569 34.028 46.551 1.00 0.00 H +HETATM 2254 O HOH A 752 44.296 19.826 5.417 1.00 0.00 O +HETATM 2255 H1 HOH A 752 43.853 20.639 5.660 1.00 0.00 H +HETATM 2256 H2 HOH A 752 43.624 19.306 4.979 1.00 0.00 H +HETATM 2257 O HOH A 753 39.198 1.703 4.425 1.00 0.00 O +HETATM 2258 H1 HOH A 753 39.720 1.728 5.228 1.00 0.00 H +HETATM 2259 H2 HOH A 753 38.579 2.424 4.518 1.00 0.00 H +HETATM 2260 O HOH A 754 37.647 19.930 28.224 1.00 0.00 O +HETATM 2261 H1 HOH A 754 38.250 19.374 27.731 1.00 0.00 H +HETATM 2262 H2 HOH A 754 37.103 20.347 27.558 1.00 0.00 H +HETATM 2263 O HOH A 755 24.846 6.093 15.324 1.00 0.00 O +HETATM 2264 H1 HOH A 755 24.338 5.350 15.650 1.00 0.00 H +HETATM 2265 H2 HOH A 755 25.688 6.024 15.769 1.00 0.00 H +HETATM 2266 O HOH A 756 21.785 9.006 39.563 1.00 0.00 O +HETATM 2267 H1 HOH A 756 22.397 8.626 38.932 1.00 0.00 H +HETATM 2268 H2 HOH A 756 20.920 8.769 39.233 1.00 0.00 H +HETATM 2269 O HOH A 757 3.785 34.422 16.587 1.00 0.00 O +HETATM 2270 H1 HOH A 757 3.163 34.072 15.948 1.00 0.00 H +HETATM 2271 H2 HOH A 757 4.618 34.011 16.362 1.00 0.00 H +HETATM 2272 O HOH A 758 23.242 28.769 43.391 1.00 0.00 O +HETATM 2273 H1 HOH A 758 22.861 28.756 44.269 1.00 0.00 H +HETATM 2274 H2 HOH A 758 23.233 29.690 43.137 1.00 0.00 H +HETATM 2275 O HOH A 759 14.099 15.526 6.194 1.00 0.00 O +HETATM 2276 H1 HOH A 759 15.000 15.457 6.512 1.00 0.00 H +HETATM 2277 H2 HOH A 759 13.854 14.632 5.966 1.00 0.00 H +HETATM 2278 O HOH A 760 7.070 26.881 10.724 1.00 0.00 O +HETATM 2279 H1 HOH A 760 7.067 27.126 9.798 1.00 0.00 H +HETATM 2280 H2 HOH A 760 7.882 26.392 10.842 1.00 0.00 H +HETATM 2281 O HOH A 761 29.994 22.484 46.453 1.00 0.00 O +HETATM 2282 H1 HOH A 761 30.185 23.377 46.741 1.00 0.00 H +HETATM 2283 H2 HOH A 761 30.068 21.954 47.245 1.00 0.00 H +HETATM 2284 O HOH A 762 14.774 11.032 0.627 1.00 0.00 O +HETATM 2285 H1 HOH A 762 15.688 11.271 0.475 1.00 0.00 H +HETATM 2286 H2 HOH A 762 14.647 10.230 0.124 1.00 0.00 H +HETATM 2287 O HOH A 763 22.597 6.120 34.268 1.00 0.00 O +HETATM 2288 H1 HOH A 763 21.990 5.936 34.986 1.00 0.00 H +HETATM 2289 H2 HOH A 763 23.464 6.059 34.664 1.00 0.00 H +HETATM 2290 O HOH A 764 39.941 28.839 40.629 1.00 0.00 O +HETATM 2291 H1 HOH A 764 39.999 28.743 41.579 1.00 0.00 H +HETATM 2292 H2 HOH A 764 39.624 29.729 40.494 1.00 0.00 H +HETATM 2293 O HOH A 765 35.552 39.265 46.701 1.00 0.00 O +HETATM 2294 H1 HOH A 765 34.769 39.454 47.218 1.00 0.00 H +HETATM 2295 H2 HOH A 765 35.984 38.554 47.169 1.00 0.00 H +HETATM 2296 O HOH A 766 20.728 39.373 31.026 1.00 0.00 O +HETATM 2297 H1 HOH A 766 20.048 39.977 30.727 1.00 0.00 H +HETATM 2298 H2 HOH A 766 21.489 39.581 30.487 1.00 0.00 H +HETATM 2299 O HOH A 767 6.891 2.215 36.256 1.00 0.00 O +HETATM 2300 H1 HOH A 767 6.018 1.873 36.451 1.00 0.00 H +HETATM 2301 H2 HOH A 767 6.926 3.057 36.704 1.00 0.00 H +HETATM 2302 O HOH A 768 38.639 18.167 31.458 1.00 0.00 O +HETATM 2303 H1 HOH A 768 38.651 17.546 32.187 1.00 0.00 H +HETATM 2304 H2 HOH A 768 39.290 17.830 30.844 1.00 0.00 H +HETATM 2305 O HOH A 769 20.167 23.398 32.250 1.00 0.00 O +HETATM 2306 H1 HOH A 769 20.022 22.914 33.064 1.00 0.00 H +HETATM 2307 H2 HOH A 769 20.654 22.793 31.693 1.00 0.00 H +HETATM 2308 O HOH A 770 31.153 16.124 22.638 1.00 0.00 O +HETATM 2309 H1 HOH A 770 32.050 16.180 22.309 1.00 0.00 H +HETATM 2310 H2 HOH A 770 31.104 16.791 23.320 1.00 0.00 H +HETATM 2311 O HOH A 771 28.195 19.364 10.687 1.00 0.00 O +HETATM 2312 H1 HOH A 771 27.311 19.002 10.624 1.00 0.00 H +HETATM 2313 H2 HOH A 771 28.772 18.621 10.524 1.00 0.00 H +HETATM 2314 O HOH A 772 31.712 40.095 40.571 1.00 0.00 O +HETATM 2315 H1 HOH A 772 32.197 40.167 41.393 1.00 0.00 H +HETATM 2316 H2 HOH A 772 31.290 39.239 40.613 1.00 0.00 H +HETATM 2317 O HOH A 773 24.176 4.257 39.791 1.00 0.00 O +HETATM 2318 H1 HOH A 773 24.589 3.707 40.457 1.00 0.00 H +HETATM 2319 H2 HOH A 773 23.507 4.749 40.264 1.00 0.00 H +HETATM 2320 O HOH A 774 49.291 37.439 18.696 1.00 0.00 O +HETATM 2321 H1 HOH A 774 48.578 37.843 19.190 1.00 0.00 H +HETATM 2322 H2 HOH A 774 49.080 36.507 18.686 1.00 0.00 H +HETATM 2323 O HOH A 775 25.648 7.985 2.159 1.00 0.00 O +HETATM 2324 H1 HOH A 775 25.148 7.251 1.799 1.00 0.00 H +HETATM 2325 H2 HOH A 775 25.651 8.639 1.463 1.00 0.00 H +HETATM 2326 O HOH A 776 48.633 47.040 49.497 1.00 0.00 O +HETATM 2327 H1 HOH A 776 48.026 47.462 48.888 1.00 0.00 H +HETATM 2328 H2 HOH A 776 48.692 46.137 49.192 1.00 0.00 H +HETATM 2329 O HOH A 777 10.287 26.298 44.804 1.00 0.00 O +HETATM 2330 H1 HOH A 777 11.053 26.864 44.708 1.00 0.00 H +HETATM 2331 H2 HOH A 777 9.563 26.808 44.444 1.00 0.00 H +HETATM 2332 O HOH A 778 24.342 7.056 27.777 1.00 0.00 O +HETATM 2333 H1 HOH A 778 24.951 6.702 27.128 1.00 0.00 H +HETATM 2334 H2 HOH A 778 23.511 6.623 27.590 1.00 0.00 H +HETATM 2335 O HOH A 779 38.086 25.075 46.092 1.00 0.00 O +HETATM 2336 H1 HOH A 779 37.895 25.681 46.809 1.00 0.00 H +HETATM 2337 H2 HOH A 779 37.689 25.478 45.322 1.00 0.00 H +HETATM 2338 O HOH A 780 14.670 25.725 18.637 1.00 0.00 O +HETATM 2339 H1 HOH A 780 14.660 26.394 17.952 1.00 0.00 H +HETATM 2340 H2 HOH A 780 15.403 25.157 18.409 1.00 0.00 H +HETATM 2341 O HOH A 781 7.746 36.226 42.015 1.00 0.00 O +HETATM 2342 H1 HOH A 781 8.013 36.177 41.097 1.00 0.00 H +HETATM 2343 H2 HOH A 781 7.696 37.162 42.202 1.00 0.00 H +HETATM 2344 O HOH A 782 30.020 36.058 20.388 1.00 0.00 O +HETATM 2345 H1 HOH A 782 30.303 36.787 19.836 1.00 0.00 H +HETATM 2346 H2 HOH A 782 30.812 35.775 20.841 1.00 0.00 H +HETATM 2347 O HOH A 783 49.482 35.565 14.362 1.00 0.00 O +HETATM 2348 H1 HOH A 783 48.666 35.545 14.861 1.00 0.00 H +HETATM 2349 H2 HOH A 783 50.000 34.844 14.717 1.00 0.00 H +HETATM 2350 O HOH A 784 24.885 30.962 25.217 1.00 0.00 O +HETATM 2351 H1 HOH A 784 24.459 31.227 26.032 1.00 0.00 H +HETATM 2352 H2 HOH A 784 25.488 30.268 25.474 1.00 0.00 H +HETATM 2353 O HOH A 785 44.056 19.123 20.445 1.00 0.00 O +HETATM 2354 H1 HOH A 785 44.269 19.965 20.041 1.00 0.00 H +HETATM 2355 H2 HOH A 785 44.162 19.272 21.383 1.00 0.00 H +HETATM 2356 O HOH A 786 3.635 19.810 30.958 1.00 0.00 O +HETATM 2357 H1 HOH A 786 4.078 19.157 31.500 1.00 0.00 H +HETATM 2358 H2 HOH A 786 2.825 19.385 30.682 1.00 0.00 H +HETATM 2359 O HOH A 787 42.030 49.021 9.716 1.00 0.00 O +HETATM 2360 H1 HOH A 787 41.244 49.512 9.477 1.00 0.00 H +HETATM 2361 H2 HOH A 787 42.755 49.600 9.488 1.00 0.00 H +HETATM 2362 O HOH A 788 42.792 20.505 25.915 1.00 0.00 O +HETATM 2363 H1 HOH A 788 41.954 20.135 25.636 1.00 0.00 H +HETATM 2364 H2 HOH A 788 42.673 21.451 25.847 1.00 0.00 H +HETATM 2365 O HOH A 789 1.698 37.965 18.026 1.00 0.00 O +HETATM 2366 H1 HOH A 789 1.125 37.627 17.338 1.00 0.00 H +HETATM 2367 H2 HOH A 789 1.959 38.831 17.719 1.00 0.00 H +HETATM 2368 O HOH A 790 19.801 45.575 5.682 1.00 0.00 O +HETATM 2369 H1 HOH A 790 19.263 46.315 5.964 1.00 0.00 H +HETATM 2370 H2 HOH A 790 19.443 44.823 6.151 1.00 0.00 H +HETATM 2371 O HOH A 791 10.954 13.451 12.536 1.00 0.00 O +HETATM 2372 H1 HOH A 791 10.414 14.132 12.938 1.00 0.00 H +HETATM 2373 H2 HOH A 791 10.379 12.691 12.473 1.00 0.00 H +HETATM 2374 O HOH A 792 32.430 17.781 44.103 1.00 0.00 O +HETATM 2375 H1 HOH A 792 31.671 17.325 44.467 1.00 0.00 H +HETATM 2376 H2 HOH A 792 32.060 18.515 43.615 1.00 0.00 H +HETATM 2377 O HOH A 793 19.077 37.941 11.675 1.00 0.00 O +HETATM 2378 H1 HOH A 793 20.016 38.106 11.588 1.00 0.00 H +HETATM 2379 H2 HOH A 793 18.746 38.685 12.173 1.00 0.00 H +HETATM 2380 O HOH A 794 6.145 9.037 43.707 1.00 0.00 O +HETATM 2381 H1 HOH A 794 6.933 9.384 44.126 1.00 0.00 H +HETATM 2382 H2 HOH A 794 6.106 8.124 43.985 1.00 0.00 H +HETATM 2383 O HOH A 795 7.862 46.917 3.159 1.00 0.00 O +HETATM 2384 H1 HOH A 795 7.584 47.651 3.708 1.00 0.00 H +HETATM 2385 H2 HOH A 795 7.047 46.511 2.870 1.00 0.00 H +HETATM 2386 O HOH A 796 25.993 3.899 17.079 1.00 0.00 O +HETATM 2387 H1 HOH A 796 25.214 3.508 17.475 1.00 0.00 H +HETATM 2388 H2 HOH A 796 26.565 4.101 17.818 1.00 0.00 H +HETATM 2389 O HOH A 797 21.937 17.340 31.384 1.00 0.00 O +HETATM 2390 H1 HOH A 797 22.461 17.643 32.126 1.00 0.00 H +HETATM 2391 H2 HOH A 797 21.046 17.617 31.588 1.00 0.00 H +HETATM 2392 O HOH A 798 34.981 35.106 3.891 1.00 0.00 O +HETATM 2393 H1 HOH A 798 34.783 34.312 3.396 1.00 0.00 H +HETATM 2394 H2 HOH A 798 34.724 35.822 3.313 1.00 0.00 H +HETATM 2395 O HOH A 799 46.967 32.764 42.668 1.00 0.00 O +HETATM 2396 H1 HOH A 799 46.752 32.303 41.857 1.00 0.00 H +HETATM 2397 H2 HOH A 799 46.270 33.409 42.771 1.00 0.00 H +HETATM 2398 O HOH A 800 39.012 13.461 7.096 1.00 0.00 O +HETATM 2399 H1 HOH A 800 38.509 12.686 6.844 1.00 0.00 H +HETATM 2400 H2 HOH A 800 39.810 13.411 6.573 1.00 0.00 H +HETATM 2401 O HOH A 801 8.203 30.704 20.373 1.00 0.00 O +HETATM 2402 H1 HOH A 801 7.859 30.020 20.948 1.00 0.00 H +HETATM 2403 H2 HOH A 801 7.495 31.342 20.305 1.00 0.00 H +HETATM 2404 O HOH A 802 46.303 38.507 8.775 1.00 0.00 O +HETATM 2405 H1 HOH A 802 46.516 39.370 9.131 1.00 0.00 H +HETATM 2406 H2 HOH A 802 45.685 38.684 8.068 1.00 0.00 H +HETATM 2407 O HOH A 803 36.402 30.233 19.257 1.00 0.00 O +HETATM 2408 H1 HOH A 803 35.497 29.956 19.402 1.00 0.00 H +HETATM 2409 H2 HOH A 803 36.929 29.603 19.744 1.00 0.00 H +HETATM 2410 O HOH A 804 12.414 43.206 3.052 1.00 0.00 O +HETATM 2411 H1 HOH A 804 13.127 42.588 3.217 1.00 0.00 H +HETATM 2412 H2 HOH A 804 12.525 43.464 2.139 1.00 0.00 H +HETATM 2413 O HOH A 805 40.054 39.016 43.847 1.00 0.00 O +HETATM 2414 H1 HOH A 805 40.785 39.138 44.454 1.00 0.00 H +HETATM 2415 H2 HOH A 805 39.513 39.795 43.962 1.00 0.00 H +HETATM 2416 O HOH A 806 39.828 43.519 28.902 1.00 0.00 O +HETATM 2417 H1 HOH A 806 40.180 44.405 28.985 1.00 0.00 H +HETATM 2418 H2 HOH A 806 38.894 43.643 28.743 1.00 0.00 H +HETATM 2419 O HOH A 807 27.807 1.027 3.088 1.00 0.00 O +HETATM 2420 H1 HOH A 807 27.855 0.170 3.513 1.00 0.00 H +HETATM 2421 H2 HOH A 807 28.665 1.144 2.684 1.00 0.00 H +HETATM 2422 O HOH A 808 20.718 27.039 26.802 1.00 0.00 O +HETATM 2423 H1 HOH A 808 21.266 27.701 26.379 1.00 0.00 H +HETATM 2424 H2 HOH A 808 21.024 26.208 26.444 1.00 0.00 H +HETATM 2425 O HOH A 809 15.864 3.982 44.207 1.00 0.00 O +HETATM 2426 H1 HOH A 809 16.666 4.250 44.656 1.00 0.00 H +HETATM 2427 H2 HOH A 809 15.227 3.855 44.907 1.00 0.00 H +HETATM 2428 O HOH A 810 7.489 26.389 48.726 1.00 0.00 O +HETATM 2429 H1 HOH A 810 7.305 26.814 49.564 1.00 0.00 H +HETATM 2430 H2 HOH A 810 7.331 25.461 48.885 1.00 0.00 H +HETATM 2431 O HOH A 811 38.241 14.369 23.454 1.00 0.00 O +HETATM 2432 H1 HOH A 811 38.852 13.886 22.898 1.00 0.00 H +HETATM 2433 H2 HOH A 811 38.199 15.241 23.065 1.00 0.00 H +HETATM 2434 O HOH A 812 28.542 38.933 21.683 1.00 0.00 O +HETATM 2435 H1 HOH A 812 28.048 39.060 22.493 1.00 0.00 H +HETATM 2436 H2 HOH A 812 29.316 39.485 21.782 1.00 0.00 H +HETATM 2437 O HOH A 813 44.943 18.926 0.212 1.00 0.00 O +HETATM 2438 H1 HOH A 813 44.739 19.857 0.297 1.00 0.00 H +HETATM 2439 H2 HOH A 813 45.644 18.773 0.843 1.00 0.00 H +HETATM 2440 O HOH A 814 11.270 40.986 6.911 1.00 0.00 O +HETATM 2441 H1 HOH A 814 11.969 40.990 7.565 1.00 0.00 H +HETATM 2442 H2 HOH A 814 10.624 41.605 7.244 1.00 0.00 H +HETATM 2443 O HOH A 815 0.590 15.218 25.155 1.00 0.00 O +HETATM 2444 H1 HOH A 815 0.586 14.633 24.397 1.00 0.00 H +HETATM 2445 H2 HOH A 815 1.053 15.998 24.856 1.00 0.00 H +HETATM 2446 O HOH A 816 44.299 5.399 25.542 1.00 0.00 O +HETATM 2447 H1 HOH A 816 45.187 5.244 25.219 1.00 0.00 H +HETATM 2448 H2 HOH A 816 43.764 4.738 25.105 1.00 0.00 H +HETATM 2449 O HOH A 817 46.748 11.887 23.908 1.00 0.00 O +HETATM 2450 H1 HOH A 817 46.952 12.381 23.113 1.00 0.00 H +HETATM 2451 H2 HOH A 817 46.835 10.971 23.652 1.00 0.00 H +HETATM 2452 O HOH A 818 20.090 11.905 39.445 1.00 0.00 O +HETATM 2453 H1 HOH A 818 19.747 12.290 40.252 1.00 0.00 H +HETATM 2454 H2 HOH A 818 20.958 12.292 39.343 1.00 0.00 H +HETATM 2455 O HOH A 819 9.652 29.609 18.326 1.00 0.00 O +HETATM 2456 H1 HOH A 819 10.596 29.760 18.373 1.00 0.00 H +HETATM 2457 H2 HOH A 819 9.458 29.055 19.081 1.00 0.00 H +HETATM 2458 O HOH A 820 26.957 23.795 6.142 1.00 0.00 O +HETATM 2459 H1 HOH A 820 27.462 24.608 6.167 1.00 0.00 H +HETATM 2460 H2 HOH A 820 27.249 23.355 5.346 1.00 0.00 H +HETATM 2461 O HOH A 821 40.657 16.881 14.991 1.00 0.00 O +HETATM 2462 H1 HOH A 821 40.884 16.940 15.919 1.00 0.00 H +HETATM 2463 H2 HOH A 821 41.480 16.665 14.555 1.00 0.00 H +HETATM 2464 O HOH A 822 8.205 35.544 16.937 1.00 0.00 O +HETATM 2465 H1 HOH A 822 7.375 35.973 17.143 1.00 0.00 H +HETATM 2466 H2 HOH A 822 7.974 34.630 16.783 1.00 0.00 H +HETATM 2467 O HOH A 823 0.806 11.329 33.314 1.00 0.00 O +HETATM 2468 H1 HOH A 823 1.436 10.730 32.912 1.00 0.00 H +HETATM 2469 H2 HOH A 823 0.062 11.334 32.715 1.00 0.00 H +HETATM 2470 O HOH A 824 36.996 23.151 43.647 1.00 0.00 O +HETATM 2471 H1 HOH A 824 37.465 22.405 43.271 1.00 0.00 H +HETATM 2472 H2 HOH A 824 37.549 23.906 43.454 1.00 0.00 H +HETATM 2473 O HOH A 825 23.110 26.786 39.841 1.00 0.00 O +HETATM 2474 H1 HOH A 825 23.664 26.859 39.064 1.00 0.00 H +HETATM 2475 H2 HOH A 825 23.100 27.666 40.214 1.00 0.00 H +HETATM 2476 O HOH A 826 33.749 42.420 36.860 1.00 0.00 O +HETATM 2477 H1 HOH A 826 34.705 42.383 36.867 1.00 0.00 H +HETATM 2478 H2 HOH A 826 33.491 41.865 36.126 1.00 0.00 H +HETATM 2479 O HOH A 827 19.538 22.125 40.252 1.00 0.00 O +HETATM 2480 H1 HOH A 827 19.338 22.280 41.176 1.00 0.00 H +HETATM 2481 H2 HOH A 827 20.470 22.316 40.171 1.00 0.00 H +HETATM 2482 O HOH A 828 31.324 46.078 14.973 1.00 0.00 O +HETATM 2483 H1 HOH A 828 31.362 46.846 15.542 1.00 0.00 H +HETATM 2484 H2 HOH A 828 31.824 46.327 14.198 1.00 0.00 H +HETATM 2485 O HOH A 829 47.618 15.425 11.801 1.00 0.00 O +HETATM 2486 H1 HOH A 829 48.503 15.075 11.902 1.00 0.00 H +HETATM 2487 H2 HOH A 829 47.402 15.789 12.657 1.00 0.00 H +HETATM 2488 O HOH A 830 1.306 42.810 28.641 1.00 0.00 O +HETATM 2489 H1 HOH A 830 1.841 43.602 28.593 1.00 0.00 H +HETATM 2490 H2 HOH A 830 1.842 42.186 29.127 1.00 0.00 H +HETATM 2491 O HOH A 831 44.504 14.528 23.989 1.00 0.00 O +HETATM 2492 H1 HOH A 831 45.354 14.629 24.418 1.00 0.00 H +HETATM 2493 H2 HOH A 831 43.946 15.183 24.404 1.00 0.00 H +HETATM 2494 O HOH A 832 22.472 6.670 24.711 1.00 0.00 O +HETATM 2495 H1 HOH A 832 22.831 7.212 25.414 1.00 0.00 H +HETATM 2496 H2 HOH A 832 21.548 6.569 24.932 1.00 0.00 H +HETATM 2497 O HOH A 833 48.312 18.493 36.456 1.00 0.00 O +HETATM 2498 H1 HOH A 833 49.254 18.467 36.624 1.00 0.00 H +HETATM 2499 H2 HOH A 833 48.225 18.987 35.643 1.00 0.00 H +HETATM 2500 O HOH A 834 45.938 28.285 16.488 1.00 0.00 O +HETATM 2501 H1 HOH A 834 46.051 27.464 16.008 1.00 0.00 H +HETATM 2502 H2 HOH A 834 46.624 28.272 17.154 1.00 0.00 H +HETATM 2503 O HOH A 835 6.217 44.948 30.390 1.00 0.00 O +HETATM 2504 H1 HOH A 835 5.411 44.499 30.135 1.00 0.00 H +HETATM 2505 H2 HOH A 835 6.210 44.934 31.345 1.00 0.00 H +HETATM 2506 O HOH A 836 17.963 22.725 3.997 1.00 0.00 O +HETATM 2507 H1 HOH A 836 17.237 22.161 3.727 1.00 0.00 H +HETATM 2508 H2 HOH A 836 18.679 22.495 3.408 1.00 0.00 H +HETATM 2509 O HOH A 837 45.158 18.668 34.494 1.00 0.00 O +HETATM 2510 H1 HOH A 837 45.902 18.692 33.891 1.00 0.00 H +HETATM 2511 H2 HOH A 837 44.587 17.986 34.146 1.00 0.00 H +HETATM 2512 O HOH A 838 10.259 1.629 29.640 1.00 0.00 O +HETATM 2513 H1 HOH A 838 9.585 1.711 28.965 1.00 0.00 H +HETATM 2514 H2 HOH A 838 10.977 1.169 29.210 1.00 0.00 H +HETATM 2515 O HOH A 839 36.427 21.697 34.495 1.00 0.00 O +HETATM 2516 H1 HOH A 839 36.153 21.019 33.877 1.00 0.00 H +HETATM 2517 H2 HOH A 839 36.079 22.510 34.131 1.00 0.00 H +HETATM 2518 O HOH A 840 43.233 4.973 42.939 1.00 0.00 O +HETATM 2519 H1 HOH A 840 43.845 4.307 43.252 1.00 0.00 H +HETATM 2520 H2 HOH A 840 43.502 5.775 43.383 1.00 0.00 H +HETATM 2521 O HOH A 841 46.747 9.137 14.735 1.00 0.00 O +HETATM 2522 H1 HOH A 841 45.926 9.534 14.444 1.00 0.00 H +HETATM 2523 H2 HOH A 841 46.493 8.543 15.439 1.00 0.00 H +HETATM 2524 O HOH A 842 46.824 12.292 44.166 1.00 0.00 O +HETATM 2525 H1 HOH A 842 47.407 12.219 44.922 1.00 0.00 H +HETATM 2526 H2 HOH A 842 45.987 12.572 44.532 1.00 0.00 H +HETATM 2527 O HOH A 843 9.749 22.599 6.860 1.00 0.00 O +HETATM 2528 H1 HOH A 843 9.924 23.407 7.343 1.00 0.00 H +HETATM 2529 H2 HOH A 843 9.844 22.842 5.941 1.00 0.00 H +HETATM 2530 O HOH A 844 48.084 2.213 20.654 1.00 0.00 O +HETATM 2531 H1 HOH A 844 47.839 3.138 20.634 1.00 0.00 H +HETATM 2532 H2 HOH A 844 48.718 2.115 19.946 1.00 0.00 H +HETATM 2533 O HOH A 845 20.685 11.197 34.541 1.00 0.00 O +HETATM 2534 H1 HOH A 845 21.317 10.930 35.210 1.00 0.00 H +HETATM 2535 H2 HOH A 845 21.205 11.668 33.893 1.00 0.00 H +HETATM 2536 O HOH A 846 9.962 1.878 37.010 1.00 0.00 O +HETATM 2537 H1 HOH A 846 9.618 2.611 36.500 1.00 0.00 H +HETATM 2538 H2 HOH A 846 10.739 1.594 36.532 1.00 0.00 H +HETATM 2539 O HOH A 847 2.578 26.921 46.341 1.00 0.00 O +HETATM 2540 H1 HOH A 847 2.394 26.243 46.992 1.00 0.00 H +HETATM 2541 H2 HOH A 847 2.587 27.737 46.838 1.00 0.00 H +HETATM 2542 O HOH A 848 20.485 24.161 12.334 1.00 0.00 O +HETATM 2543 H1 HOH A 848 21.328 24.566 12.129 1.00 0.00 H +HETATM 2544 H2 HOH A 848 19.863 24.586 11.746 1.00 0.00 H +HETATM 2545 O HOH A 849 17.745 8.515 24.574 1.00 0.00 O +HETATM 2546 H1 HOH A 849 16.972 8.889 24.999 1.00 0.00 H +HETATM 2547 H2 HOH A 849 17.918 7.708 25.054 1.00 0.00 H +HETATM 2548 O HOH A 850 33.574 19.614 44.778 1.00 0.00 O +HETATM 2549 H1 HOH A 850 33.934 19.653 43.892 1.00 0.00 H +HETATM 2550 H2 HOH A 850 33.622 20.514 45.098 1.00 0.00 H +HETATM 2551 O HOH A 851 40.312 33.176 40.716 1.00 0.00 O +HETATM 2552 H1 HOH A 851 40.052 32.535 41.378 1.00 0.00 H +HETATM 2553 H2 HOH A 851 41.263 33.099 40.665 1.00 0.00 H +HETATM 2554 O HOH A 852 48.923 47.609 27.240 1.00 0.00 O +HETATM 2555 H1 HOH A 852 48.792 46.826 26.704 1.00 0.00 H +HETATM 2556 H2 HOH A 852 48.130 48.126 27.109 1.00 0.00 H +HETATM 2557 O HOH A 853 24.652 16.899 20.132 1.00 0.00 O +HETATM 2558 H1 HOH A 853 25.200 16.223 19.734 1.00 0.00 H +HETATM 2559 H2 HOH A 853 24.096 17.210 19.419 1.00 0.00 H +HETATM 2560 O HOH A 854 2.622 46.693 40.304 1.00 0.00 O +HETATM 2561 H1 HOH A 854 2.908 47.371 40.916 1.00 0.00 H +HETATM 2562 H2 HOH A 854 1.749 46.448 40.605 1.00 0.00 H +HETATM 2563 O HOH A 855 48.770 19.048 26.592 1.00 0.00 O +HETATM 2564 H1 HOH A 855 49.503 18.984 25.979 1.00 0.00 H +HETATM 2565 H2 HOH A 855 48.543 18.141 26.792 1.00 0.00 H +HETATM 2566 O HOH A 856 7.424 21.267 4.658 1.00 0.00 O +HETATM 2567 H1 HOH A 856 8.087 21.862 5.009 1.00 0.00 H +HETATM 2568 H2 HOH A 856 7.910 20.481 4.415 1.00 0.00 H +HETATM 2569 O HOH A 857 47.461 45.600 15.359 1.00 0.00 O +HETATM 2570 H1 HOH A 857 46.997 46.435 15.427 1.00 0.00 H +HETATM 2571 H2 HOH A 857 48.177 45.669 15.987 1.00 0.00 H +HETATM 2572 O HOH A 858 8.743 24.275 46.904 1.00 0.00 O +HETATM 2573 H1 HOH A 858 8.371 25.129 46.683 1.00 0.00 H +HETATM 2574 H2 HOH A 858 8.212 23.647 46.418 1.00 0.00 H +HETATM 2575 O HOH A 859 48.187 0.438 12.227 1.00 0.00 O +HETATM 2576 H1 HOH A 859 47.550 1.139 12.369 1.00 0.00 H +HETATM 2577 H2 HOH A 859 48.262 0.005 13.075 1.00 0.00 H +HETATM 2578 O HOH A 860 43.778 8.042 1.615 1.00 0.00 O +HETATM 2579 H1 HOH A 860 44.410 7.608 2.188 1.00 0.00 H +HETATM 2580 H2 HOH A 860 44.080 7.847 0.730 1.00 0.00 H +HETATM 2581 O HOH A 861 18.183 17.728 28.677 1.00 0.00 O +HETATM 2582 H1 HOH A 861 18.696 16.986 28.356 1.00 0.00 H +HETATM 2583 H2 HOH A 861 18.721 18.494 28.486 1.00 0.00 H +HETATM 2584 O HOH A 862 4.658 13.353 1.444 1.00 0.00 O +HETATM 2585 H1 HOH A 862 4.265 14.201 1.653 1.00 0.00 H +HETATM 2586 H2 HOH A 862 3.944 12.842 1.068 1.00 0.00 H +HETATM 2587 O HOH A 863 3.536 4.661 49.176 1.00 0.00 O +HETATM 2588 H1 HOH A 863 3.483 3.989 48.496 1.00 0.00 H +HETATM 2589 H2 HOH A 863 3.063 4.291 49.919 1.00 0.00 H +HETATM 2590 O HOH A 864 25.686 34.602 15.081 1.00 0.00 O +HETATM 2591 H1 HOH A 864 26.511 35.088 15.070 1.00 0.00 H +HETATM 2592 H2 HOH A 864 25.013 35.271 15.188 1.00 0.00 H +HETATM 2593 O HOH A 865 34.401 43.608 27.522 1.00 0.00 O +HETATM 2594 H1 HOH A 865 35.028 43.623 28.246 1.00 0.00 H +HETATM 2595 H2 HOH A 865 33.646 44.096 27.846 1.00 0.00 H +HETATM 2596 O HOH A 866 33.795 35.334 36.106 1.00 0.00 O +HETATM 2597 H1 HOH A 866 34.387 35.456 35.364 1.00 0.00 H +HETATM 2598 H2 HOH A 866 33.717 34.386 36.200 1.00 0.00 H +HETATM 2599 O HOH A 867 48.179 48.434 30.545 1.00 0.00 O +HETATM 2600 H1 HOH A 867 47.666 49.133 30.137 1.00 0.00 H +HETATM 2601 H2 HOH A 867 48.960 48.359 30.000 1.00 0.00 H +HETATM 2602 O HOH A 868 39.733 47.065 13.868 1.00 0.00 O +HETATM 2603 H1 HOH A 868 40.562 46.589 13.812 1.00 0.00 H +HETATM 2604 H2 HOH A 868 39.712 47.409 14.759 1.00 0.00 H +HETATM 2605 O HOH A 869 24.338 8.917 35.485 1.00 0.00 O +HETATM 2606 H1 HOH A 869 25.110 9.096 36.022 1.00 0.00 H +HETATM 2607 H2 HOH A 869 23.618 9.341 35.949 1.00 0.00 H +HETATM 2608 O HOH A 870 47.145 26.330 45.585 1.00 0.00 O +HETATM 2609 H1 HOH A 870 47.061 25.666 46.269 1.00 0.00 H +HETATM 2610 H2 HOH A 870 47.795 26.943 45.922 1.00 0.00 H +HETATM 2611 O HOH A 871 25.489 42.023 25.920 1.00 0.00 O +HETATM 2612 H1 HOH A 871 25.887 41.410 25.302 1.00 0.00 H +HETATM 2613 H2 HOH A 871 25.077 42.687 25.370 1.00 0.00 H +HETATM 2614 O HOH A 872 6.296 14.202 35.748 1.00 0.00 O +HETATM 2615 H1 HOH A 872 5.808 13.579 35.209 1.00 0.00 H +HETATM 2616 H2 HOH A 872 7.060 14.431 35.222 1.00 0.00 H +HETATM 2617 O HOH A 873 21.258 14.752 4.505 1.00 0.00 O +HETATM 2618 H1 HOH A 873 22.202 14.817 4.651 1.00 0.00 H +HETATM 2619 H2 HOH A 873 21.161 14.054 3.860 1.00 0.00 H +HETATM 2620 O HOH A 874 20.905 17.581 14.608 1.00 0.00 O +HETATM 2621 H1 HOH A 874 21.430 18.381 14.560 1.00 0.00 H +HETATM 2622 H2 HOH A 874 21.539 16.886 14.772 1.00 0.00 H +HETATM 2623 O HOH A 875 43.742 2.397 7.378 1.00 0.00 O +HETATM 2624 H1 HOH A 875 43.610 1.550 6.951 1.00 0.00 H +HETATM 2625 H2 HOH A 875 43.106 2.978 6.964 1.00 0.00 H +HETATM 2626 O HOH A 876 34.999 30.040 22.085 1.00 0.00 O +HETATM 2627 H1 HOH A 876 35.539 29.300 22.362 1.00 0.00 H +HETATM 2628 H2 HOH A 876 35.447 30.809 22.433 1.00 0.00 H +HETATM 2629 O HOH A 877 42.421 27.233 44.436 1.00 0.00 O +HETATM 2630 H1 HOH A 877 42.382 27.891 43.741 1.00 0.00 H +HETATM 2631 H2 HOH A 877 42.174 26.415 44.009 1.00 0.00 H +HETATM 2632 O HOH A 878 7.368 6.179 21.370 1.00 0.00 O +HETATM 2633 H1 HOH A 878 7.095 7.089 21.484 1.00 0.00 H +HETATM 2634 H2 HOH A 878 6.552 5.684 21.331 1.00 0.00 H +HETATM 2635 O HOH A 879 49.173 35.358 29.350 1.00 0.00 O +HETATM 2636 H1 HOH A 879 48.804 34.499 29.142 1.00 0.00 H +HETATM 2637 H2 HOH A 879 48.618 35.696 30.050 1.00 0.00 H +HETATM 2638 O HOH A 880 15.959 33.070 27.095 1.00 0.00 O +HETATM 2639 H1 HOH A 880 16.196 32.150 27.212 1.00 0.00 H +HETATM 2640 H2 HOH A 880 15.032 33.112 27.326 1.00 0.00 H +HETATM 2641 O HOH A 881 28.336 45.944 36.290 1.00 0.00 O +HETATM 2642 H1 HOH A 881 27.687 45.485 36.823 1.00 0.00 H +HETATM 2643 H2 HOH A 881 29.140 45.909 36.806 1.00 0.00 H +HETATM 2644 O HOH A 882 45.536 40.543 40.496 1.00 0.00 O +HETATM 2645 H1 HOH A 882 44.763 41.091 40.355 1.00 0.00 H +HETATM 2646 H2 HOH A 882 45.522 39.916 39.775 1.00 0.00 H +HETATM 2647 O HOH A 883 3.623 8.119 37.292 1.00 0.00 O +HETATM 2648 H1 HOH A 883 3.622 7.945 36.350 1.00 0.00 H +HETATM 2649 H2 HOH A 883 3.294 9.012 37.373 1.00 0.00 H +HETATM 2650 O HOH A 884 44.864 33.349 39.300 1.00 0.00 O +HETATM 2651 H1 HOH A 884 45.270 32.727 38.695 1.00 0.00 H +HETATM 2652 H2 HOH A 884 45.336 34.168 39.157 1.00 0.00 H +HETATM 2653 O HOH A 885 42.829 43.341 44.847 1.00 0.00 O +HETATM 2654 H1 HOH A 885 42.959 43.442 45.790 1.00 0.00 H +HETATM 2655 H2 HOH A 885 42.264 42.576 44.761 1.00 0.00 H +HETATM 2656 O HOH A 886 30.521 41.470 18.726 1.00 0.00 O +HETATM 2657 H1 HOH A 886 30.074 40.671 19.006 1.00 0.00 H +HETATM 2658 H2 HOH A 886 30.610 41.989 19.523 1.00 0.00 H +HETATM 2659 O HOH A 887 38.519 16.462 19.905 1.00 0.00 O +HETATM 2660 H1 HOH A 887 39.308 16.241 19.410 1.00 0.00 H +HETATM 2661 H2 HOH A 887 37.800 16.108 19.385 1.00 0.00 H +HETATM 2662 O HOH A 888 24.894 33.533 24.652 1.00 0.00 O +HETATM 2663 H1 HOH A 888 24.113 33.629 24.107 1.00 0.00 H +HETATM 2664 H2 HOH A 888 25.461 34.256 24.391 1.00 0.00 H +HETATM 2665 O HOH A 889 27.218 30.385 19.119 1.00 0.00 O +HETATM 2666 H1 HOH A 889 26.677 29.609 19.271 1.00 0.00 H +HETATM 2667 H2 HOH A 889 26.806 30.826 18.378 1.00 0.00 H +HETATM 2668 O HOH A 890 42.941 18.302 48.968 1.00 0.00 O +HETATM 2669 H1 HOH A 890 42.357 17.825 48.377 1.00 0.00 H +HETATM 2670 H2 HOH A 890 42.937 19.199 48.639 1.00 0.00 H +HETATM 2671 O HOH A 891 8.142 18.799 33.102 1.00 0.00 O +HETATM 2672 H1 HOH A 891 8.173 18.212 32.345 1.00 0.00 H +HETATM 2673 H2 HOH A 891 9.058 18.936 33.338 1.00 0.00 H +HETATM 2674 O HOH A 892 18.334 37.835 1.819 1.00 0.00 O +HETATM 2675 H1 HOH A 892 17.721 38.480 1.465 1.00 0.00 H +HETATM 2676 H2 HOH A 892 18.087 37.012 1.401 1.00 0.00 H +HETATM 2677 O HOH A 893 40.431 31.745 13.652 1.00 0.00 O +HETATM 2678 H1 HOH A 893 40.731 32.475 14.195 1.00 0.00 H +HETATM 2679 H2 HOH A 893 39.527 31.597 13.924 1.00 0.00 H +HETATM 2680 O HOH A 894 22.062 39.697 19.618 1.00 0.00 O +HETATM 2681 H1 HOH A 894 21.110 39.661 19.524 1.00 0.00 H +HETATM 2682 H2 HOH A 894 22.349 40.309 18.942 1.00 0.00 H +HETATM 2683 O HOH A 895 47.438 1.970 9.491 1.00 0.00 O +HETATM 2684 H1 HOH A 895 47.434 2.858 9.133 1.00 0.00 H +HETATM 2685 H2 HOH A 895 46.516 1.723 9.533 1.00 0.00 H +HETATM 2686 O HOH A 896 36.207 29.676 40.318 1.00 0.00 O +HETATM 2687 H1 HOH A 896 36.550 30.433 39.842 1.00 0.00 H +HETATM 2688 H2 HOH A 896 35.258 29.766 40.263 1.00 0.00 H +HETATM 2689 O HOH A 897 5.569 17.249 43.367 1.00 0.00 O +HETATM 2690 H1 HOH A 897 4.913 17.762 42.895 1.00 0.00 H +HETATM 2691 H2 HOH A 897 6.019 17.884 43.921 1.00 0.00 H +HETATM 2692 O HOH A 898 39.996 29.403 14.394 1.00 0.00 O +HETATM 2693 H1 HOH A 898 40.566 28.764 13.966 1.00 0.00 H +HETATM 2694 H2 HOH A 898 39.446 28.885 14.978 1.00 0.00 H +HETATM 2695 O HOH A 899 47.901 18.798 30.935 1.00 0.00 O +HETATM 2696 H1 HOH A 899 48.096 19.082 30.042 1.00 0.00 H +HETATM 2697 H2 HOH A 899 48.115 17.867 30.944 1.00 0.00 H +HETATM 2698 O HOH A 900 22.874 24.632 48.579 1.00 0.00 O +HETATM 2699 H1 HOH A 900 22.813 23.911 47.951 1.00 0.00 H +HETATM 2700 H2 HOH A 900 22.229 25.269 48.279 1.00 0.00 H +HETATM 2701 O HOH A 901 16.429 11.660 18.540 1.00 0.00 O +HETATM 2702 H1 HOH A 901 15.894 12.149 17.915 1.00 0.00 H +HETATM 2703 H2 HOH A 901 17.292 11.613 18.135 1.00 0.00 H +HETATM 2704 O HOH A 902 31.629 20.321 17.198 1.00 0.00 O +HETATM 2705 H1 HOH A 902 31.596 19.981 18.092 1.00 0.00 H +HETATM 2706 H2 HOH A 902 32.538 20.199 16.927 1.00 0.00 H +HETATM 2707 O HOH A 903 8.321 7.357 31.985 1.00 0.00 O +HETATM 2708 H1 HOH A 903 8.486 6.570 32.505 1.00 0.00 H +HETATM 2709 H2 HOH A 903 7.533 7.739 32.367 1.00 0.00 H +HETATM 2710 O HOH A 904 41.778 14.892 35.181 1.00 0.00 O +HETATM 2711 H1 HOH A 904 41.139 15.590 35.036 1.00 0.00 H +HETATM 2712 H2 HOH A 904 41.938 14.903 36.123 1.00 0.00 H +HETATM 2713 O HOH A 905 30.349 43.027 7.951 1.00 0.00 O +HETATM 2714 H1 HOH A 905 29.620 42.954 7.334 1.00 0.00 H +HETATM 2715 H2 HOH A 905 30.892 43.731 7.602 1.00 0.00 H +HETATM 2716 O HOH A 906 0.831 30.870 11.346 1.00 0.00 O +HETATM 2717 H1 HOH A 906 1.370 31.458 10.817 1.00 0.00 H +HETATM 2718 H2 HOH A 906 1.432 30.186 11.636 1.00 0.00 H +HETATM 2719 O HOH A 907 38.569 46.521 3.447 1.00 0.00 O +HETATM 2720 H1 HOH A 907 39.342 46.883 3.882 1.00 0.00 H +HETATM 2721 H2 HOH A 907 38.794 45.609 3.274 1.00 0.00 H +HETATM 2722 O HOH A 908 16.141 11.172 25.952 1.00 0.00 O +HETATM 2723 H1 HOH A 908 16.418 11.275 26.862 1.00 0.00 H +HETATM 2724 H2 HOH A 908 15.188 11.233 25.981 1.00 0.00 H +HETATM 2725 O HOH A 909 21.787 2.717 32.686 1.00 0.00 O +HETATM 2726 H1 HOH A 909 21.433 3.309 33.350 1.00 0.00 H +HETATM 2727 H2 HOH A 909 21.288 1.910 32.792 1.00 0.00 H +HETATM 2728 O HOH A 910 47.133 12.210 1.151 1.00 0.00 O +HETATM 2729 H1 HOH A 910 47.672 12.593 1.843 1.00 0.00 H +HETATM 2730 H2 HOH A 910 47.187 12.834 0.429 1.00 0.00 H +HETATM 2731 O HOH A 911 14.830 21.149 19.626 1.00 0.00 O +HETATM 2732 H1 HOH A 911 15.165 21.521 20.442 1.00 0.00 H +HETATM 2733 H2 HOH A 911 13.917 21.429 19.590 1.00 0.00 H +HETATM 2734 O HOH A 912 41.488 41.004 21.819 1.00 0.00 O +HETATM 2735 H1 HOH A 912 41.782 41.899 21.652 1.00 0.00 H +HETATM 2736 H2 HOH A 912 41.636 40.871 22.753 1.00 0.00 H +HETATM 2737 O HOH A 913 11.072 12.423 2.201 1.00 0.00 O +HETATM 2738 H1 HOH A 913 11.591 12.223 2.981 1.00 0.00 H +HETATM 2739 H2 HOH A 913 10.881 11.571 1.813 1.00 0.00 H +HETATM 2740 O HOH A 914 17.301 33.297 42.042 1.00 0.00 O +HETATM 2741 H1 HOH A 914 16.715 32.735 42.548 1.00 0.00 H +HETATM 2742 H2 HOH A 914 18.168 33.138 42.412 1.00 0.00 H +HETATM 2743 O HOH A 915 14.514 44.094 6.822 1.00 0.00 O +HETATM 2744 H1 HOH A 915 15.234 44.291 6.222 1.00 0.00 H +HETATM 2745 H2 HOH A 915 14.135 43.284 6.488 1.00 0.00 H +HETATM 2746 O HOH A 916 22.414 36.701 45.538 1.00 0.00 O +HETATM 2747 H1 HOH A 916 21.758 36.497 46.205 1.00 0.00 H +HETATM 2748 H2 HOH A 916 22.279 36.044 44.857 1.00 0.00 H +HETATM 2749 O HOH A 917 47.005 19.487 8.484 1.00 0.00 O +HETATM 2750 H1 HOH A 917 46.668 19.342 9.369 1.00 0.00 H +HETATM 2751 H2 HOH A 917 47.108 18.610 8.118 1.00 0.00 H +HETATM 2752 O HOH A 918 8.408 22.176 30.091 1.00 0.00 O +HETATM 2753 H1 HOH A 918 8.673 21.465 30.675 1.00 0.00 H +HETATM 2754 H2 HOH A 918 8.803 21.957 29.249 1.00 0.00 H +HETATM 2755 O HOH A 919 14.164 42.800 24.798 1.00 0.00 O +HETATM 2756 H1 HOH A 919 13.719 42.654 25.633 1.00 0.00 H +HETATM 2757 H2 HOH A 919 14.611 41.975 24.616 1.00 0.00 H +HETATM 2758 O HOH A 920 3.619 32.692 23.510 1.00 0.00 O +HETATM 2759 H1 HOH A 920 3.469 33.415 22.901 1.00 0.00 H +HETATM 2760 H2 HOH A 920 4.440 32.299 23.221 1.00 0.00 H +HETATM 2761 O HOH A 921 48.074 5.496 16.082 1.00 0.00 O +HETATM 2762 H1 HOH A 921 47.934 6.122 16.792 1.00 0.00 H +HETATM 2763 H2 HOH A 921 48.773 4.926 16.396 1.00 0.00 H +HETATM 2764 O HOH A 922 6.490 7.879 38.519 1.00 0.00 O +HETATM 2765 H1 HOH A 922 7.020 7.696 39.296 1.00 0.00 H +HETATM 2766 H2 HOH A 922 5.750 8.387 38.847 1.00 0.00 H +HETATM 2767 O HOH A 923 8.353 37.301 32.595 1.00 0.00 O +HETATM 2768 H1 HOH A 923 8.160 36.594 33.212 1.00 0.00 H +HETATM 2769 H2 HOH A 923 9.185 37.662 32.894 1.00 0.00 H +HETATM 2770 O HOH A 924 19.118 19.033 32.489 1.00 0.00 O +HETATM 2771 H1 HOH A 924 20.021 19.228 32.739 1.00 0.00 H +HETATM 2772 H2 HOH A 924 19.068 18.078 32.492 1.00 0.00 H +HETATM 2773 O HOH A 925 37.755 27.769 37.018 1.00 0.00 O +HETATM 2774 H1 HOH A 925 37.305 26.981 37.324 1.00 0.00 H +HETATM 2775 H2 HOH A 925 38.280 27.474 36.276 1.00 0.00 H +HETATM 2776 O HOH A 926 14.237 49.097 17.020 1.00 0.00 O +HETATM 2777 H1 HOH A 926 15.149 49.182 17.297 1.00 0.00 H +HETATM 2778 H2 HOH A 926 13.968 48.236 17.336 1.00 0.00 H +HETATM 2779 O HOH A 927 13.688 28.157 3.718 1.00 0.00 O +HETATM 2780 H1 HOH A 927 13.220 27.587 3.108 1.00 0.00 H +HETATM 2781 H2 HOH A 927 13.534 29.041 3.389 1.00 0.00 H +HETATM 2782 O HOH A 928 47.064 15.965 44.172 1.00 0.00 O +HETATM 2783 H1 HOH A 928 46.807 16.198 43.279 1.00 0.00 H +HETATM 2784 H2 HOH A 928 47.623 16.684 44.458 1.00 0.00 H +HETATM 2785 O HOH A 929 4.002 37.220 12.218 1.00 0.00 O +HETATM 2786 H1 HOH A 929 3.352 37.131 11.521 1.00 0.00 H +HETATM 2787 H2 HOH A 929 4.546 37.958 11.948 1.00 0.00 H +HETATM 2788 O HOH A 930 24.378 5.575 44.590 1.00 0.00 O +HETATM 2789 H1 HOH A 930 25.272 5.296 44.392 1.00 0.00 H +HETATM 2790 H2 HOH A 930 24.106 6.078 43.825 1.00 0.00 H +HETATM 2791 O HOH A 931 28.237 6.620 41.782 1.00 0.00 O +HETATM 2792 H1 HOH A 931 27.517 7.119 42.167 1.00 0.00 H +HETATM 2793 H2 HOH A 931 28.062 5.714 42.029 1.00 0.00 H +HETATM 2794 O HOH A 932 38.593 1.459 46.827 1.00 0.00 O +HETATM 2795 H1 HOH A 932 38.430 0.743 47.441 1.00 0.00 H +HETATM 2796 H2 HOH A 932 37.753 1.603 46.394 1.00 0.00 H +HETATM 2797 O HOH A 933 20.266 30.580 14.205 1.00 0.00 O +HETATM 2798 H1 HOH A 933 19.740 30.658 15.001 1.00 0.00 H +HETATM 2799 H2 HOH A 933 19.806 31.112 13.558 1.00 0.00 H +HETATM 2800 O HOH A 934 2.782 3.820 41.183 1.00 0.00 O +HETATM 2801 H1 HOH A 934 3.356 3.974 40.433 1.00 0.00 H +HETATM 2802 H2 HOH A 934 3.190 3.098 41.656 1.00 0.00 H +HETATM 2803 O HOH A 935 32.224 20.114 47.593 1.00 0.00 O +HETATM 2804 H1 HOH A 935 31.718 19.995 46.789 1.00 0.00 H +HETATM 2805 H2 HOH A 935 33.053 19.671 47.425 1.00 0.00 H +HETATM 2806 O HOH A 936 49.901 37.036 9.913 1.00 0.00 O +HETATM 2807 H1 HOH A 936 49.344 37.145 10.684 1.00 0.00 H +HETATM 2808 H2 HOH A 936 49.851 37.875 9.458 1.00 0.00 H +HETATM 2809 O HOH A 937 34.423 25.986 31.574 1.00 0.00 O +HETATM 2810 H1 HOH A 937 34.202 25.792 30.663 1.00 0.00 H +HETATM 2811 H2 HOH A 937 33.864 26.726 31.806 1.00 0.00 H +HETATM 2812 O HOH A 938 38.630 32.134 18.220 1.00 0.00 O +HETATM 2813 H1 HOH A 938 38.388 33.059 18.175 1.00 0.00 H +HETATM 2814 H2 HOH A 938 38.794 31.883 17.313 1.00 0.00 H +HETATM 2815 O HOH A 939 29.751 30.936 21.097 1.00 0.00 O +HETATM 2816 H1 HOH A 939 30.652 31.088 21.383 1.00 0.00 H +HETATM 2817 H2 HOH A 939 29.589 31.612 20.441 1.00 0.00 H +HETATM 2818 O HOH A 940 24.546 33.447 39.324 1.00 0.00 O +HETATM 2819 H1 HOH A 940 24.735 32.746 39.948 1.00 0.00 H +HETATM 2820 H2 HOH A 940 24.039 34.085 39.824 1.00 0.00 H +HETATM 2821 O HOH A 941 48.952 42.552 33.101 1.00 0.00 O +HETATM 2822 H1 HOH A 941 49.886 42.369 33.000 1.00 0.00 H +HETATM 2823 H2 HOH A 941 48.578 42.387 32.237 1.00 0.00 H +HETATM 2824 O HOH A 942 10.339 18.432 35.284 1.00 0.00 O +HETATM 2825 H1 HOH A 942 11.006 18.335 34.605 1.00 0.00 H +HETATM 2826 H2 HOH A 942 10.184 19.374 35.339 1.00 0.00 H +HETATM 2827 O HOH A 943 47.874 19.648 12.697 1.00 0.00 O +HETATM 2828 H1 HOH A 943 47.551 19.951 13.546 1.00 0.00 H +HETATM 2829 H2 HOH A 943 47.991 18.706 12.804 1.00 0.00 H +HETATM 2830 O HOH A 944 19.941 19.564 26.385 1.00 0.00 O +HETATM 2831 H1 HOH A 944 20.418 19.009 25.768 1.00 0.00 H +HETATM 2832 H2 HOH A 944 19.256 19.975 25.860 1.00 0.00 H +HETATM 2833 O HOH A 945 33.338 45.226 4.923 1.00 0.00 O +HETATM 2834 H1 HOH A 945 33.329 46.168 5.094 1.00 0.00 H +HETATM 2835 H2 HOH A 945 32.737 44.857 5.568 1.00 0.00 H +HETATM 2836 O HOH A 946 23.576 7.907 46.302 1.00 0.00 O +HETATM 2837 H1 HOH A 946 24.317 8.184 45.764 1.00 0.00 H +HETATM 2838 H2 HOH A 946 23.410 7.004 46.038 1.00 0.00 H +HETATM 2839 O HOH A 947 32.554 4.789 32.246 1.00 0.00 O +HETATM 2840 H1 HOH A 947 33.255 4.988 32.867 1.00 0.00 H +HETATM 2841 H2 HOH A 947 31.786 5.236 32.598 1.00 0.00 H +HETATM 2842 O HOH A 948 22.708 45.710 38.721 1.00 0.00 O +HETATM 2843 H1 HOH A 948 22.796 45.481 39.647 1.00 0.00 H +HETATM 2844 H2 HOH A 948 23.212 45.043 38.259 1.00 0.00 H +HETATM 2845 O HOH A 949 2.421 45.341 29.881 1.00 0.00 O +HETATM 2846 H1 HOH A 949 3.103 45.698 29.311 1.00 0.00 H +HETATM 2847 H2 HOH A 949 2.890 44.784 30.499 1.00 0.00 H +HETATM 2848 O HOH A 950 27.453 29.166 2.891 1.00 0.00 O +HETATM 2849 H1 HOH A 950 26.666 29.106 3.433 1.00 0.00 H +HETATM 2850 H2 HOH A 950 27.126 29.202 1.994 1.00 0.00 H +HETATM 2851 O HOH A 951 12.428 12.280 16.076 1.00 0.00 O +HETATM 2852 H1 HOH A 951 11.590 12.467 16.500 1.00 0.00 H +HETATM 2853 H2 HOH A 951 12.200 11.748 15.315 1.00 0.00 H +HETATM 2854 O HOH A 952 35.458 4.511 6.096 1.00 0.00 O +HETATM 2855 H1 HOH A 952 34.752 4.010 5.687 1.00 0.00 H +HETATM 2856 H2 HOH A 952 35.564 5.279 5.536 1.00 0.00 H +HETATM 2857 O HOH A 953 15.658 40.127 32.249 1.00 0.00 O +HETATM 2858 H1 HOH A 953 15.388 40.894 32.754 1.00 0.00 H +HETATM 2859 H2 HOH A 953 15.237 39.389 32.688 1.00 0.00 H +HETATM 2860 O HOH A 954 33.530 31.896 32.663 1.00 0.00 O +HETATM 2861 H1 HOH A 954 33.313 32.714 33.110 1.00 0.00 H +HETATM 2862 H2 HOH A 954 32.843 31.287 32.925 1.00 0.00 H +HETATM 2863 O HOH A 955 41.564 20.308 11.757 1.00 0.00 O +HETATM 2864 H1 HOH A 955 42.353 19.834 12.019 1.00 0.00 H +HETATM 2865 H2 HOH A 955 41.840 21.221 11.698 1.00 0.00 H +HETATM 2866 O HOH A 956 4.513 22.401 5.175 1.00 0.00 O +HETATM 2867 H1 HOH A 956 3.964 23.012 5.668 1.00 0.00 H +HETATM 2868 H2 HOH A 956 4.278 21.539 5.514 1.00 0.00 H +HETATM 2869 O HOH A 957 2.735 18.107 35.644 1.00 0.00 O +HETATM 2870 H1 HOH A 957 3.104 18.729 35.017 1.00 0.00 H +HETATM 2871 H2 HOH A 957 2.794 18.551 36.488 1.00 0.00 H +HETATM 2872 O HOH A 958 4.221 39.021 34.058 1.00 0.00 O +HETATM 2873 H1 HOH A 958 3.553 38.384 33.804 1.00 0.00 H +HETATM 2874 H2 HOH A 958 4.246 39.647 33.337 1.00 0.00 H +HETATM 2875 O HOH A 959 33.623 35.709 38.936 1.00 0.00 O +HETATM 2876 H1 HOH A 959 34.138 36.498 38.770 1.00 0.00 H +HETATM 2877 H2 HOH A 959 34.206 35.140 39.436 1.00 0.00 H +HETATM 2878 O HOH A 960 3.034 32.992 12.580 1.00 0.00 O +HETATM 2879 H1 HOH A 960 2.667 32.915 13.461 1.00 0.00 H +HETATM 2880 H2 HOH A 960 3.570 33.783 12.611 1.00 0.00 H +HETATM 2881 O HOH A 961 27.020 18.950 6.055 1.00 0.00 O +HETATM 2882 H1 HOH A 961 26.734 18.130 5.650 1.00 0.00 H +HETATM 2883 H2 HOH A 961 26.266 19.531 5.982 1.00 0.00 H +HETATM 2884 O HOH A 962 28.353 28.694 23.376 1.00 0.00 O +HETATM 2885 H1 HOH A 962 28.313 29.643 23.259 1.00 0.00 H +HETATM 2886 H2 HOH A 962 28.720 28.573 24.250 1.00 0.00 H +HETATM 2887 O HOH A 963 4.725 25.102 33.838 1.00 0.00 O +HETATM 2888 H1 HOH A 963 5.673 25.075 33.969 1.00 0.00 H +HETATM 2889 H2 HOH A 963 4.613 25.145 32.890 1.00 0.00 H +HETATM 2890 O HOH A 964 34.624 6.918 17.733 1.00 0.00 O +HETATM 2891 H1 HOH A 964 34.652 7.604 17.065 1.00 0.00 H +HETATM 2892 H2 HOH A 964 34.621 6.100 17.239 1.00 0.00 H +HETATM 2893 O HOH A 965 4.909 26.371 47.594 1.00 0.00 O +HETATM 2894 H1 HOH A 965 4.909 26.966 46.845 1.00 0.00 H +HETATM 2895 H2 HOH A 965 5.446 25.631 47.315 1.00 0.00 H +HETATM 2896 O HOH A 966 19.430 14.718 30.595 1.00 0.00 O +HETATM 2897 H1 HOH A 966 20.152 15.302 30.829 1.00 0.00 H +HETATM 2898 H2 HOH A 966 19.317 14.838 29.654 1.00 0.00 H +HETATM 2899 O HOH A 967 48.507 11.303 11.749 1.00 0.00 O +HETATM 2900 H1 HOH A 967 48.532 10.486 12.246 1.00 0.00 H +HETATM 2901 H2 HOH A 967 48.973 11.933 12.296 1.00 0.00 H +HETATM 2902 O HOH A 968 37.128 26.619 24.350 1.00 0.00 O +HETATM 2903 H1 HOH A 968 36.389 26.972 24.845 1.00 0.00 H +HETATM 2904 H2 HOH A 968 36.798 25.809 23.967 1.00 0.00 H +HETATM 2905 O HOH A 969 25.110 41.448 1.636 1.00 0.00 O +HETATM 2906 H1 HOH A 969 25.985 41.399 1.251 1.00 0.00 H +HETATM 2907 H2 HOH A 969 24.892 40.545 1.856 1.00 0.00 H +HETATM 2908 O HOH A 970 14.864 11.261 10.906 1.00 0.00 O +HETATM 2909 H1 HOH A 970 15.589 10.894 11.414 1.00 0.00 H +HETATM 2910 H2 HOH A 970 14.563 12.008 11.421 1.00 0.00 H +HETATM 2911 O HOH A 971 20.548 45.504 21.799 1.00 0.00 O +HETATM 2912 H1 HOH A 971 19.918 46.174 22.064 1.00 0.00 H +HETATM 2913 H2 HOH A 971 20.088 44.676 21.928 1.00 0.00 H +HETATM 2914 O HOH A 972 21.474 42.285 14.870 1.00 0.00 O +HETATM 2915 H1 HOH A 972 20.846 41.567 14.955 1.00 0.00 H +HETATM 2916 H2 HOH A 972 22.165 41.937 14.310 1.00 0.00 H +HETATM 2917 O HOH A 973 45.490 17.297 37.032 1.00 0.00 O +HETATM 2918 H1 HOH A 973 46.038 17.323 37.817 1.00 0.00 H +HETATM 2919 H2 HOH A 973 46.099 17.431 36.308 1.00 0.00 H +HETATM 2920 O HOH A 974 39.857 26.886 10.325 1.00 0.00 O +HETATM 2921 H1 HOH A 974 38.909 26.972 10.219 1.00 0.00 H +HETATM 2922 H2 HOH A 974 40.160 27.771 10.517 1.00 0.00 H +HETATM 2923 O HOH A 975 2.138 6.529 26.973 1.00 0.00 O +HETATM 2924 H1 HOH A 975 2.578 6.006 26.303 1.00 0.00 H +HETATM 2925 H2 HOH A 975 1.599 5.903 27.454 1.00 0.00 H +HETATM 2926 O HOH A 976 24.253 25.477 4.365 1.00 0.00 O +HETATM 2927 H1 HOH A 976 24.223 25.651 5.306 1.00 0.00 H +HETATM 2928 H2 HOH A 976 24.623 24.599 4.293 1.00 0.00 H +HETATM 2929 O HOH A 977 1.716 30.464 32.827 1.00 0.00 O +HETATM 2930 H1 HOH A 977 1.049 30.656 32.168 1.00 0.00 H +HETATM 2931 H2 HOH A 977 2.446 31.040 32.607 1.00 0.00 H +HETATM 2932 O HOH A 978 39.663 11.150 48.614 1.00 0.00 O +HETATM 2933 H1 HOH A 978 40.347 10.485 48.531 1.00 0.00 H +HETATM 2934 H2 HOH A 978 40.128 11.983 48.557 1.00 0.00 H +HETATM 2935 O HOH A 979 7.364 47.941 21.230 1.00 0.00 O +HETATM 2936 H1 HOH A 979 8.248 48.293 21.343 1.00 0.00 H +HETATM 2937 H2 HOH A 979 7.442 47.016 21.458 1.00 0.00 H +HETATM 2938 O HOH A 980 37.087 20.443 0.598 1.00 0.00 O +HETATM 2939 H1 HOH A 980 37.594 20.704 1.367 1.00 0.00 H +HETATM 2940 H2 HOH A 980 37.093 19.487 0.618 1.00 0.00 H +HETATM 2941 O HOH A 981 6.981 23.459 22.217 1.00 0.00 O +HETATM 2942 H1 HOH A 981 7.098 23.401 21.269 1.00 0.00 H +HETATM 2943 H2 HOH A 981 6.545 24.298 22.357 1.00 0.00 H +HETATM 2944 O HOH A 982 15.341 34.271 19.524 1.00 0.00 O +HETATM 2945 H1 HOH A 982 15.316 33.750 20.327 1.00 0.00 H +HETATM 2946 H2 HOH A 982 14.671 34.941 19.651 1.00 0.00 H +HETATM 2947 O HOH A 983 10.809 12.146 46.382 1.00 0.00 O +HETATM 2948 H1 HOH A 983 11.170 11.278 46.201 1.00 0.00 H +HETATM 2949 H2 HOH A 983 9.864 12.010 46.427 1.00 0.00 H +HETATM 2950 O HOH A 984 8.771 6.779 8.960 1.00 0.00 O +HETATM 2951 H1 HOH A 984 9.293 5.980 8.875 1.00 0.00 H +HETATM 2952 H2 HOH A 984 9.317 7.370 9.475 1.00 0.00 H +HETATM 2953 O HOH A 985 2.988 35.875 39.245 1.00 0.00 O +HETATM 2954 H1 HOH A 985 2.533 36.407 39.898 1.00 0.00 H +HETATM 2955 H2 HOH A 985 2.909 36.370 38.432 1.00 0.00 H +HETATM 2956 O HOH A 986 21.351 19.921 29.172 1.00 0.00 O +HETATM 2957 H1 HOH A 986 20.422 19.916 28.940 1.00 0.00 H +HETATM 2958 H2 HOH A 986 21.799 20.182 28.370 1.00 0.00 H +HETATM 2959 O HOH A 987 45.437 20.292 37.419 1.00 0.00 O +HETATM 2960 H1 HOH A 987 45.176 20.649 36.570 1.00 0.00 H +HETATM 2961 H2 HOH A 987 46.112 19.648 37.214 1.00 0.00 H +HETATM 2962 O HOH A 988 17.931 8.094 39.114 1.00 0.00 O +HETATM 2963 H1 HOH A 988 17.126 8.436 39.504 1.00 0.00 H +HETATM 2964 H2 HOH A 988 17.944 7.170 39.357 1.00 0.00 H +HETATM 2965 O HOH A 989 27.889 28.102 17.199 1.00 0.00 O +HETATM 2966 H1 HOH A 989 27.791 27.478 17.917 1.00 0.00 H +HETATM 2967 H2 HOH A 989 28.616 28.664 17.464 1.00 0.00 H +HETATM 2968 O HOH A 990 37.677 44.955 21.483 1.00 0.00 O +HETATM 2969 H1 HOH A 990 37.975 44.072 21.698 1.00 0.00 H +HETATM 2970 H2 HOH A 990 37.075 44.835 20.751 1.00 0.00 H +HETATM 2971 O HOH A 991 6.914 22.263 10.184 1.00 0.00 O +HETATM 2972 H1 HOH A 991 6.341 22.890 9.742 1.00 0.00 H +HETATM 2973 H2 HOH A 991 7.064 22.642 11.049 1.00 0.00 H +HETATM 2974 O HOH A 992 27.064 17.468 0.635 1.00 0.00 O +HETATM 2975 H1 HOH A 992 26.555 16.663 0.544 1.00 0.00 H +HETATM 2976 H2 HOH A 992 26.416 18.169 0.599 1.00 0.00 H +HETATM 2977 O HOH A 993 4.677 25.666 28.109 1.00 0.00 O +HETATM 2978 H1 HOH A 993 5.003 25.998 27.273 1.00 0.00 H +HETATM 2979 H2 HOH A 993 4.942 24.749 28.126 1.00 0.00 H +HETATM 2980 O HOH A 994 7.990 28.113 30.593 1.00 0.00 O +HETATM 2981 H1 HOH A 994 8.873 27.747 30.653 1.00 0.00 H +HETATM 2982 H2 HOH A 994 7.873 28.595 31.410 1.00 0.00 H +HETATM 2983 O HOH A 995 26.720 11.533 18.898 1.00 0.00 O +HETATM 2984 H1 HOH A 995 26.049 11.602 18.219 1.00 0.00 H +HETATM 2985 H2 HOH A 995 27.522 11.837 18.477 1.00 0.00 H +HETATM 2986 O HOH A 996 15.543 41.468 13.907 1.00 0.00 O +HETATM 2987 H1 HOH A 996 16.001 41.156 13.126 1.00 0.00 H +HETATM 2988 H2 HOH A 996 14.616 41.381 13.694 1.00 0.00 H +HETATM 2989 O HOH A 997 45.367 22.636 41.311 1.00 0.00 O +HETATM 2990 H1 HOH A 997 46.300 22.468 41.176 1.00 0.00 H +HETATM 2991 H2 HOH A 997 44.947 22.322 40.512 1.00 0.00 H +HETATM 2992 O HOH A 998 44.788 35.783 31.272 1.00 0.00 O +HETATM 2993 H1 HOH A 998 44.084 35.846 30.627 1.00 0.00 H +HETATM 2994 H2 HOH A 998 45.523 36.246 30.874 1.00 0.00 H +HETATM 2995 O HOH A 999 49.012 34.429 3.015 1.00 0.00 O +HETATM 2996 H1 HOH A 999 48.678 33.756 2.422 1.00 0.00 H +HETATM 2997 H2 HOH A 999 49.811 34.053 3.381 1.00 0.00 H +HETATM 2998 O HOH A1000 14.621 47.950 33.963 1.00 0.00 O +HETATM 2999 H1 HOH A1000 15.556 47.981 33.760 1.00 0.00 H +HETATM 3000 H2 HOH A1000 14.188 48.178 33.142 1.00 0.00 H +HETATM 3001 O HOH A1001 38.530 31.297 34.589 1.00 0.00 O +HETATM 3002 H1 HOH A1001 39.245 31.393 33.960 1.00 0.00 H +HETATM 3003 H2 HOH A1001 37.975 30.612 34.221 1.00 0.00 H +HETATM 3004 O HOH A1002 11.427 6.378 17.630 1.00 0.00 O +HETATM 3005 H1 HOH A1002 11.934 5.591 17.832 1.00 0.00 H +HETATM 3006 H2 HOH A1002 11.528 6.934 18.400 1.00 0.00 H +HETATM 3007 O HOH A1003 25.470 0.853 26.518 1.00 0.00 O +HETATM 3008 H1 HOH A1003 25.395 1.360 27.326 1.00 0.00 H +HETATM 3009 H2 HOH A1003 24.949 1.337 25.880 1.00 0.00 H +HETATM 3010 O HOH A1004 44.358 33.493 17.591 1.00 0.00 O +HETATM 3011 H1 HOH A1004 44.023 32.687 17.196 1.00 0.00 H +HETATM 3012 H2 HOH A1004 45.106 33.211 18.115 1.00 0.00 H +HETATM 3013 O HOH A1005 39.339 18.161 36.351 1.00 0.00 O +HETATM 3014 H1 HOH A1005 39.070 17.746 37.170 1.00 0.00 H +HETATM 3015 H2 HOH A1005 40.042 18.758 36.602 1.00 0.00 H +HETATM 3016 O HOH A1006 19.784 44.582 16.458 1.00 0.00 O +HETATM 3017 H1 HOH A1006 20.494 45.012 15.981 1.00 0.00 H +HETATM 3018 H2 HOH A1006 19.678 43.737 16.024 1.00 0.00 H +HETATM 3019 O HOH A1007 10.990 44.441 28.218 1.00 0.00 O +HETATM 3020 H1 HOH A1007 11.195 43.703 28.791 1.00 0.00 H +HETATM 3021 H2 HOH A1007 10.583 45.087 28.792 1.00 0.00 H +HETATM 3022 O HOH A1008 34.288 41.400 2.723 1.00 0.00 O +HETATM 3023 H1 HOH A1008 34.436 40.455 2.695 1.00 0.00 H +HETATM 3024 H2 HOH A1008 34.321 41.676 1.809 1.00 0.00 H +HETATM 3025 O HOH A1009 49.206 49.302 41.341 1.00 0.00 O +HETATM 3026 H1 HOH A1009 48.761 49.953 41.884 1.00 0.00 H +HETATM 3027 H2 HOH A1009 49.876 48.929 41.911 1.00 0.00 H +HETATM 3028 O HOH A1010 40.539 41.039 38.151 1.00 0.00 O +HETATM 3029 H1 HOH A1010 39.832 41.451 37.653 1.00 0.00 H +HETATM 3030 H2 HOH A1010 41.340 41.335 37.722 1.00 0.00 H +HETATM 3031 O HOH A1011 1.010 39.947 28.635 1.00 0.00 O +HETATM 3032 H1 HOH A1011 1.775 40.169 28.103 1.00 0.00 H +HETATM 3033 H2 HOH A1011 1.182 39.061 28.947 1.00 0.00 H +HETATM 3034 O HOH A1012 49.720 43.120 24.185 1.00 0.00 O +HETATM 3035 H1 HOH A1012 49.748 42.916 23.250 1.00 0.00 H +HETATM 3036 H2 HOH A1012 48.819 43.398 24.344 1.00 0.00 H +HETATM 3037 O HOH A1013 37.634 40.802 39.496 1.00 0.00 O +HETATM 3038 H1 HOH A1013 37.408 39.992 39.954 1.00 0.00 H +HETATM 3039 H2 HOH A1013 38.583 40.870 39.582 1.00 0.00 H +HETATM 3040 O HOH A1014 18.131 34.259 15.777 1.00 0.00 O +HETATM 3041 H1 HOH A1014 18.312 34.737 16.587 1.00 0.00 H +HETATM 3042 H2 HOH A1014 17.331 33.769 15.961 1.00 0.00 H +HETATM 3043 O HOH A1015 46.095 5.170 48.188 1.00 0.00 O +HETATM 3044 H1 HOH A1015 47.030 5.310 48.034 1.00 0.00 H +HETATM 3045 H2 HOH A1015 45.661 5.834 47.656 1.00 0.00 H +HETATM 3046 O HOH A1016 47.854 11.464 17.569 1.00 0.00 O +HETATM 3047 H1 HOH A1016 46.954 11.776 17.466 1.00 0.00 H +HETATM 3048 H2 HOH A1016 48.323 11.831 16.822 1.00 0.00 H +HETATM 3049 O HOH A1017 14.573 22.744 34.903 1.00 0.00 O +HETATM 3050 H1 HOH A1017 15.212 22.553 34.216 1.00 0.00 H +HETATM 3051 H2 HOH A1017 13.768 22.322 34.608 1.00 0.00 H +HETATM 3052 O HOH A1018 47.040 15.538 15.727 1.00 0.00 O +HETATM 3053 H1 HOH A1018 47.116 16.072 14.936 1.00 0.00 H +HETATM 3054 H2 HOH A1018 47.012 14.638 15.409 1.00 0.00 H +HETATM 3055 O HOH A1019 49.131 25.861 17.631 1.00 0.00 O +HETATM 3056 H1 HOH A1019 48.599 25.524 16.910 1.00 0.00 H +HETATM 3057 H2 HOH A1019 48.794 25.420 18.408 1.00 0.00 H +HETATM 3058 O HOH A1020 4.033 44.625 35.493 1.00 0.00 O +HETATM 3059 H1 HOH A1020 4.046 44.159 34.657 1.00 0.00 H +HETATM 3060 H2 HOH A1020 3.113 44.640 35.748 1.00 0.00 H +HETATM 3061 O HOH A1021 37.973 46.358 9.636 1.00 0.00 O +HETATM 3062 H1 HOH A1021 37.824 47.247 9.959 1.00 0.00 H +HETATM 3063 H2 HOH A1021 38.912 46.319 9.462 1.00 0.00 H +HETATM 3064 O HOH A1022 35.859 39.993 9.841 1.00 0.00 O +HETATM 3065 H1 HOH A1022 35.806 39.289 9.195 1.00 0.00 H +HETATM 3066 H2 HOH A1022 36.781 40.023 10.091 1.00 0.00 H +HETATM 3067 O HOH A1023 27.164 18.385 27.109 1.00 0.00 O +HETATM 3068 H1 HOH A1023 27.541 18.734 27.917 1.00 0.00 H +HETATM 3069 H2 HOH A1023 26.388 17.905 27.391 1.00 0.00 H +HETATM 3070 O HOH A1024 43.009 0.618 37.643 1.00 0.00 O +HETATM 3071 H1 HOH A1024 43.436 0.145 38.357 1.00 0.00 H +HETATM 3072 H2 HOH A1024 42.813 1.479 38.007 1.00 0.00 H +END \ No newline at end of file diff --git a/examples/fluctuated_leading_term_waterff/water_dimer.pdb b/examples/fluctuated_leading_term_waterff/water_dimer.pdb new file mode 100644 index 000000000..75668c11e --- /dev/null +++ b/examples/fluctuated_leading_term_waterff/water_dimer.pdb @@ -0,0 +1,13 @@ +REMARK 1 CREATED WITH OPENMM 7.3, 2018-10-03 +CRYST1 31.289 31.289 31.289 90.00 90.00 90.00 P 1 1 +MODEL 1 +HETATM 1 O HOH A 1 12.434 3.404 1.540 1.00 0.00 O +HETATM 2 H1 HOH A 1 13.030 2.664 1.322 1.00 0.00 H +HETATM 3 H2 HOH A 1 12.312 3.814 0.660 1.00 0.00 H +HETATM 4 O HOH A 2 14.216 1.424 1.103 1.00 0.00 O +HETATM 5 H1 HOH A 2 14.246 1.144 2.054 1.00 0.00 H +HETATM 6 H2 HOH A 2 15.155 1.542 0.910 1.00 0.00 H +TER 7 HOH A 2 +ENDMDL +END + diff --git a/examples/fluctuated_leading_term_waterff/waterbox_31ang.pdb b/examples/fluctuated_leading_term_waterff/waterbox_31ang.pdb new file mode 100644 index 000000000..75a37cddc --- /dev/null +++ b/examples/fluctuated_leading_term_waterff/waterbox_31ang.pdb @@ -0,0 +1,2994 @@ +REMARK 1 CREATED WITH OPENMM 7.3, 2018-10-03 +CRYST1 31.289 31.289 31.289 90.00 90.00 90.00 P 1 1 +MODEL 1 +HETATM 1 O HOH A 1 13.456 4.796 20.377 1.00 0.00 O +HETATM 2 H1 HOH A 1 13.668 5.665 20.719 1.00 0.00 H +HETATM 3 H2 HOH A 1 14.293 4.448 20.071 1.00 0.00 H +HETATM 4 O HOH A 2 24.419 29.975 18.156 1.00 0.00 O +HETATM 5 H1 HOH A 2 23.851 30.565 18.652 1.00 0.00 H +HETATM 6 H2 HOH A 2 25.254 29.997 18.624 1.00 0.00 H +HETATM 7 O HOH A 3 22.190 14.999 29.648 1.00 0.00 O +HETATM 8 H1 HOH A 3 22.049 14.768 28.730 1.00 0.00 H +HETATM 9 H2 HOH A 3 23.141 14.970 29.759 1.00 0.00 H +HETATM 10 O HOH A 4 27.168 18.437 12.324 1.00 0.00 O +HETATM 11 H1 HOH A 4 27.177 18.988 11.541 1.00 0.00 H +HETATM 12 H2 HOH A 4 27.951 17.892 12.242 1.00 0.00 H +HETATM 13 O HOH A 5 23.309 30.046 27.529 1.00 0.00 O +HETATM 14 H1 HOH A 5 23.164 30.839 28.044 1.00 0.00 H +HETATM 15 H2 HOH A 5 23.326 30.348 26.621 1.00 0.00 H +HETATM 16 O HOH A 6 12.932 16.155 23.563 1.00 0.00 O +HETATM 17 H1 HOH A 6 13.454 16.459 24.306 1.00 0.00 H +HETATM 18 H2 HOH A 6 13.363 15.348 23.281 1.00 0.00 H +HETATM 19 O HOH A 7 21.356 21.953 8.738 1.00 0.00 O +HETATM 20 H1 HOH A 7 21.663 21.067 8.547 1.00 0.00 H +HETATM 21 H2 HOH A 7 20.539 21.825 9.221 1.00 0.00 H +HETATM 22 O HOH A 8 5.390 20.576 23.613 1.00 0.00 O +HETATM 23 H1 HOH A 8 6.289 20.371 23.872 1.00 0.00 H +HETATM 24 H2 HOH A 8 4.987 19.722 23.451 1.00 0.00 H +HETATM 25 O HOH A 9 29.018 10.309 4.518 1.00 0.00 O +HETATM 26 H1 HOH A 9 28.785 9.485 4.946 1.00 0.00 H +HETATM 27 H2 HOH A 9 28.184 10.668 4.217 1.00 0.00 H +HETATM 28 O HOH A 10 19.652 28.190 18.516 1.00 0.00 O +HETATM 29 H1 HOH A 10 20.198 28.968 18.629 1.00 0.00 H +HETATM 30 H2 HOH A 10 19.734 27.716 19.343 1.00 0.00 H +HETATM 31 O HOH A 11 0.669 4.849 19.074 1.00 0.00 O +HETATM 32 H1 HOH A 11 1.309 4.141 18.997 1.00 0.00 H +HETATM 33 H2 HOH A 11 0.799 5.195 19.957 1.00 0.00 H +HETATM 34 O HOH A 12 22.887 29.462 6.831 1.00 0.00 O +HETATM 35 H1 HOH A 12 22.626 28.796 7.467 1.00 0.00 H +HETATM 36 H2 HOH A 12 23.531 29.023 6.276 1.00 0.00 H +HETATM 37 O HOH A 13 3.059 4.610 11.151 1.00 0.00 O +HETATM 38 H1 HOH A 13 3.025 3.654 11.128 1.00 0.00 H +HETATM 39 H2 HOH A 13 2.795 4.881 10.272 1.00 0.00 H +HETATM 40 O HOH A 14 7.239 9.116 9.274 1.00 0.00 O +HETATM 41 H1 HOH A 14 7.943 9.761 9.343 1.00 0.00 H +HETATM 42 H2 HOH A 14 7.636 8.296 9.569 1.00 0.00 H +HETATM 43 O HOH A 15 0.978 30.682 23.146 1.00 0.00 O +HETATM 44 H1 HOH A 15 0.925 30.323 22.260 1.00 0.00 H +HETATM 45 H2 HOH A 15 1.055 29.914 23.712 1.00 0.00 H +HETATM 46 O HOH A 16 3.291 24.155 1.730 1.00 0.00 O +HETATM 47 H1 HOH A 16 3.291 24.698 0.942 1.00 0.00 H +HETATM 48 H2 HOH A 16 4.194 23.850 1.812 1.00 0.00 H +HETATM 49 O HOH A 17 2.753 14.080 3.563 1.00 0.00 O +HETATM 50 H1 HOH A 17 1.835 13.864 3.402 1.00 0.00 H +HETATM 51 H2 HOH A 17 3.131 14.191 2.690 1.00 0.00 H +HETATM 52 O HOH A 18 4.395 9.329 22.150 1.00 0.00 O +HETATM 53 H1 HOH A 18 5.098 8.845 21.717 1.00 0.00 H +HETATM 54 H2 HOH A 18 4.804 10.149 22.428 1.00 0.00 H +HETATM 55 O HOH A 19 29.722 20.370 15.360 1.00 0.00 O +HETATM 56 H1 HOH A 19 29.975 21.173 15.815 1.00 0.00 H +HETATM 57 H2 HOH A 19 29.756 19.691 16.034 1.00 0.00 H +HETATM 58 O HOH A 20 24.188 13.217 25.534 1.00 0.00 O +HETATM 59 H1 HOH A 20 24.608 12.512 26.026 1.00 0.00 H +HETATM 60 H2 HOH A 20 24.359 13.005 24.616 1.00 0.00 H +HETATM 61 O HOH A 21 10.873 6.357 13.897 1.00 0.00 O +HETATM 62 H1 HOH A 21 11.162 5.621 13.358 1.00 0.00 H +HETATM 63 H2 HOH A 21 10.048 6.064 14.282 1.00 0.00 H +HETATM 64 O HOH A 22 25.864 30.247 8.937 1.00 0.00 O +HETATM 65 H1 HOH A 22 26.606 30.228 9.541 1.00 0.00 H +HETATM 66 H2 HOH A 22 25.100 30.375 9.499 1.00 0.00 H +HETATM 67 O HOH A 23 12.993 29.097 30.020 1.00 0.00 O +HETATM 68 H1 HOH A 23 13.126 28.862 29.101 1.00 0.00 H +HETATM 69 H2 HOH A 23 13.797 29.551 30.271 1.00 0.00 H +HETATM 70 O HOH A 24 2.449 10.978 25.530 1.00 0.00 O +HETATM 71 H1 HOH A 24 1.762 10.349 25.752 1.00 0.00 H +HETATM 72 H2 HOH A 24 2.023 11.833 25.597 1.00 0.00 H +HETATM 73 O HOH A 25 25.299 21.163 15.549 1.00 0.00 O +HETATM 74 H1 HOH A 25 25.990 20.982 14.913 1.00 0.00 H +HETATM 75 H2 HOH A 25 25.765 21.414 16.346 1.00 0.00 H +HETATM 76 O HOH A 26 10.680 2.946 22.849 1.00 0.00 O +HETATM 77 H1 HOH A 26 10.493 2.091 22.461 1.00 0.00 H +HETATM 78 H2 HOH A 26 11.624 2.937 23.006 1.00 0.00 H +HETATM 79 O HOH A 27 12.916 28.346 14.271 1.00 0.00 O +HETATM 80 H1 HOH A 27 12.777 29.089 13.684 1.00 0.00 H +HETATM 81 H2 HOH A 27 13.865 28.221 14.279 1.00 0.00 H +HETATM 82 O HOH A 28 30.264 5.762 6.046 1.00 0.00 O +HETATM 83 H1 HOH A 28 30.612 5.278 6.795 1.00 0.00 H +HETATM 84 H2 HOH A 28 29.445 5.316 5.831 1.00 0.00 H +HETATM 85 O HOH A 29 19.355 14.819 13.560 1.00 0.00 O +HETATM 86 H1 HOH A 29 19.839 14.608 12.761 1.00 0.00 H +HETATM 87 H2 HOH A 29 20.028 14.889 14.237 1.00 0.00 H +HETATM 88 O HOH A 30 2.288 23.375 8.407 1.00 0.00 O +HETATM 89 H1 HOH A 30 2.636 22.980 7.608 1.00 0.00 H +HETATM 90 H2 HOH A 30 1.725 24.085 8.098 1.00 0.00 H +HETATM 91 O HOH A 31 10.076 17.140 15.285 1.00 0.00 O +HETATM 92 H1 HOH A 31 9.330 16.768 15.756 1.00 0.00 H +HETATM 93 H2 HOH A 31 9.932 18.086 15.316 1.00 0.00 H +HETATM 94 O HOH A 32 1.495 27.136 5.446 1.00 0.00 O +HETATM 95 H1 HOH A 32 1.672 26.714 4.605 1.00 0.00 H +HETATM 96 H2 HOH A 32 2.148 27.833 5.507 1.00 0.00 H +HETATM 97 O HOH A 33 11.600 23.937 4.233 1.00 0.00 O +HETATM 98 H1 HOH A 33 10.767 24.149 4.655 1.00 0.00 H +HETATM 99 H2 HOH A 33 12.040 23.352 4.849 1.00 0.00 H +HETATM 100 O HOH A 34 12.183 10.145 19.462 1.00 0.00 O +HETATM 101 H1 HOH A 34 13.076 9.841 19.300 1.00 0.00 H +HETATM 102 H2 HOH A 34 11.633 9.574 18.925 1.00 0.00 H +HETATM 103 O HOH A 35 26.457 28.570 6.839 1.00 0.00 O +HETATM 104 H1 HOH A 35 26.296 29.295 7.443 1.00 0.00 H +HETATM 105 H2 HOH A 35 25.768 28.650 6.179 1.00 0.00 H +HETATM 106 O HOH A 36 2.110 17.615 25.797 1.00 0.00 O +HETATM 107 H1 HOH A 36 1.814 18.037 24.990 1.00 0.00 H +HETATM 108 H2 HOH A 36 1.320 17.219 26.164 1.00 0.00 H +HETATM 109 O HOH A 37 27.631 1.239 12.409 1.00 0.00 O +HETATM 110 H1 HOH A 37 28.139 1.489 13.182 1.00 0.00 H +HETATM 111 H2 HOH A 37 27.117 0.484 12.694 1.00 0.00 H +HETATM 112 O HOH A 38 20.210 11.068 28.099 1.00 0.00 O +HETATM 113 H1 HOH A 38 19.678 10.367 28.475 1.00 0.00 H +HETATM 114 H2 HOH A 38 19.738 11.871 28.318 1.00 0.00 H +HETATM 115 O HOH A 39 15.021 21.131 13.114 1.00 0.00 O +HETATM 116 H1 HOH A 39 15.452 20.707 12.372 1.00 0.00 H +HETATM 117 H2 HOH A 39 14.390 21.730 12.715 1.00 0.00 H +HETATM 118 O HOH A 40 1.186 6.785 17.092 1.00 0.00 O +HETATM 119 H1 HOH A 40 0.821 6.095 17.646 1.00 0.00 H +HETATM 120 H2 HOH A 40 2.128 6.753 17.256 1.00 0.00 H +HETATM 121 O HOH A 41 2.844 1.838 30.667 1.00 0.00 O +HETATM 122 H1 HOH A 41 2.511 2.726 30.796 1.00 0.00 H +HETATM 123 H2 HOH A 41 3.754 1.960 30.396 1.00 0.00 H +HETATM 124 O HOH A 42 1.317 17.349 29.103 1.00 0.00 O +HETATM 125 H1 HOH A 42 1.508 18.279 29.230 1.00 0.00 H +HETATM 126 H2 HOH A 42 0.444 17.335 28.711 1.00 0.00 H +HETATM 127 O HOH A 43 0.679 21.318 24.498 1.00 0.00 O +HETATM 128 H1 HOH A 43 0.942 20.422 24.289 1.00 0.00 H +HETATM 129 H2 HOH A 43 1.407 21.669 25.010 1.00 0.00 H +HETATM 130 O HOH A 44 27.859 25.212 28.500 1.00 0.00 O +HETATM 131 H1 HOH A 44 28.146 24.392 28.903 1.00 0.00 H +HETATM 132 H2 HOH A 44 28.479 25.358 27.785 1.00 0.00 H +HETATM 133 O HOH A 45 29.107 8.136 0.313 1.00 0.00 O +HETATM 134 H1 HOH A 45 28.598 8.942 0.403 1.00 0.00 H +HETATM 135 H2 HOH A 45 28.764 7.724 -0.480 1.00 0.00 H +HETATM 136 O HOH A 46 11.194 24.009 20.580 1.00 0.00 O +HETATM 137 H1 HOH A 46 10.779 23.959 21.441 1.00 0.00 H +HETATM 138 H2 HOH A 46 11.721 24.807 20.613 1.00 0.00 H +HETATM 139 O HOH A 47 16.895 1.764 22.784 1.00 0.00 O +HETATM 140 H1 HOH A 47 17.038 2.626 22.393 1.00 0.00 H +HETATM 141 H2 HOH A 47 17.745 1.328 22.721 1.00 0.00 H +HETATM 142 O HOH A 48 13.802 15.107 1.054 1.00 0.00 O +HETATM 143 H1 HOH A 48 14.637 14.642 1.001 1.00 0.00 H +HETATM 144 H2 HOH A 48 13.751 15.602 0.236 1.00 0.00 H +HETATM 145 O HOH A 49 18.136 12.657 14.221 1.00 0.00 O +HETATM 146 H1 HOH A 49 18.311 13.585 14.062 1.00 0.00 H +HETATM 147 H2 HOH A 49 18.686 12.198 13.586 1.00 0.00 H +HETATM 148 O HOH A 50 26.910 16.734 19.333 1.00 0.00 O +HETATM 149 H1 HOH A 50 27.632 16.108 19.281 1.00 0.00 H +HETATM 150 H2 HOH A 50 26.126 16.212 19.165 1.00 0.00 H +HETATM 151 O HOH A 51 22.810 13.536 22.521 1.00 0.00 O +HETATM 152 H1 HOH A 51 22.710 14.468 22.713 1.00 0.00 H +HETATM 153 H2 HOH A 51 22.018 13.131 22.875 1.00 0.00 H +HETATM 154 O HOH A 52 17.688 9.296 3.533 1.00 0.00 O +HETATM 155 H1 HOH A 52 18.465 9.825 3.350 1.00 0.00 H +HETATM 156 H2 HOH A 52 18.035 8.443 3.796 1.00 0.00 H +HETATM 157 O HOH A 53 23.003 22.354 15.044 1.00 0.00 O +HETATM 158 H1 HOH A 53 23.839 21.962 15.295 1.00 0.00 H +HETATM 159 H2 HOH A 53 22.819 22.991 15.734 1.00 0.00 H +HETATM 160 O HOH A 54 15.187 4.700 4.641 1.00 0.00 O +HETATM 161 H1 HOH A 54 14.704 3.895 4.454 1.00 0.00 H +HETATM 162 H2 HOH A 54 14.631 5.174 5.260 1.00 0.00 H +HETATM 163 O HOH A 55 4.374 20.841 0.006 1.00 0.00 O +HETATM 164 H1 HOH A 55 4.168 20.337 0.793 1.00 0.00 H +HETATM 165 H2 HOH A 55 5.219 21.249 0.197 1.00 0.00 H +HETATM 166 O HOH A 56 22.101 3.508 18.782 1.00 0.00 O +HETATM 167 H1 HOH A 56 21.960 4.413 18.507 1.00 0.00 H +HETATM 168 H2 HOH A 56 22.114 3.008 17.966 1.00 0.00 H +HETATM 169 O HOH A 57 25.510 25.926 3.875 1.00 0.00 O +HETATM 170 H1 HOH A 57 25.574 26.371 3.031 1.00 0.00 H +HETATM 171 H2 HOH A 57 26.136 25.204 3.814 1.00 0.00 H +HETATM 172 O HOH A 58 15.961 14.814 4.586 1.00 0.00 O +HETATM 173 H1 HOH A 58 15.598 15.601 4.180 1.00 0.00 H +HETATM 174 H2 HOH A 58 15.215 14.404 5.024 1.00 0.00 H +HETATM 175 O HOH A 59 24.243 2.457 10.886 1.00 0.00 O +HETATM 176 H1 HOH A 59 24.410 2.484 9.944 1.00 0.00 H +HETATM 177 H2 HOH A 59 24.400 1.546 11.132 1.00 0.00 H +HETATM 178 O HOH A 60 24.783 23.283 22.104 1.00 0.00 O +HETATM 179 H1 HOH A 60 25.149 23.987 21.568 1.00 0.00 H +HETATM 180 H2 HOH A 60 23.999 23.664 22.498 1.00 0.00 H +HETATM 181 O HOH A 61 23.939 4.439 22.779 1.00 0.00 O +HETATM 182 H1 HOH A 61 24.035 5.188 22.191 1.00 0.00 H +HETATM 183 H2 HOH A 61 24.507 3.765 22.404 1.00 0.00 H +HETATM 184 O HOH A 62 16.622 28.088 5.727 1.00 0.00 O +HETATM 185 H1 HOH A 62 17.113 27.624 5.048 1.00 0.00 H +HETATM 186 H2 HOH A 62 15.861 28.446 5.270 1.00 0.00 H +HETATM 187 O HOH A 63 1.574 8.527 11.379 1.00 0.00 O +HETATM 188 H1 HOH A 63 1.337 9.193 12.024 1.00 0.00 H +HETATM 189 H2 HOH A 63 1.843 7.772 11.902 1.00 0.00 H +HETATM 190 O HOH A 64 3.556 28.966 5.821 1.00 0.00 O +HETATM 191 H1 HOH A 64 4.235 28.670 5.215 1.00 0.00 H +HETATM 192 H2 HOH A 64 4.037 29.381 6.537 1.00 0.00 H +HETATM 193 O HOH A 65 16.647 20.683 8.498 1.00 0.00 O +HETATM 194 H1 HOH A 65 16.551 21.541 8.085 1.00 0.00 H +HETATM 195 H2 HOH A 65 16.510 20.057 7.787 1.00 0.00 H +HETATM 196 O HOH A 66 21.790 25.724 3.419 1.00 0.00 O +HETATM 197 H1 HOH A 66 22.451 25.247 3.922 1.00 0.00 H +HETATM 198 H2 HOH A 66 21.313 26.234 4.074 1.00 0.00 H +HETATM 199 O HOH A 67 18.558 17.268 20.306 1.00 0.00 O +HETATM 200 H1 HOH A 67 18.217 16.402 20.528 1.00 0.00 H +HETATM 201 H2 HOH A 67 17.780 17.792 20.115 1.00 0.00 H +HETATM 202 O HOH A 68 9.796 25.906 0.884 1.00 0.00 O +HETATM 203 H1 HOH A 68 9.508 26.089 -0.010 1.00 0.00 H +HETATM 204 H2 HOH A 68 10.501 26.534 1.043 1.00 0.00 H +HETATM 205 O HOH A 69 19.253 20.817 23.504 1.00 0.00 O +HETATM 206 H1 HOH A 69 18.327 20.929 23.718 1.00 0.00 H +HETATM 207 H2 HOH A 69 19.544 20.096 24.062 1.00 0.00 H +HETATM 208 O HOH A 70 10.054 16.019 18.556 1.00 0.00 O +HETATM 209 H1 HOH A 70 10.667 16.753 18.583 1.00 0.00 H +HETATM 210 H2 HOH A 70 10.582 15.275 18.267 1.00 0.00 H +HETATM 211 O HOH A 71 1.412 21.087 19.958 1.00 0.00 O +HETATM 212 H1 HOH A 71 0.572 21.525 19.817 1.00 0.00 H +HETATM 213 H2 HOH A 71 1.969 21.758 20.353 1.00 0.00 H +HETATM 214 O HOH A 72 0.200 21.513 8.790 1.00 0.00 O +HETATM 215 H1 HOH A 72 0.780 22.237 8.551 1.00 0.00 H +HETATM 216 H2 HOH A 72 0.716 20.726 8.618 1.00 0.00 H +HETATM 217 O HOH A 73 9.276 4.405 24.647 1.00 0.00 O +HETATM 218 H1 HOH A 73 9.998 4.798 25.138 1.00 0.00 H +HETATM 219 H2 HOH A 73 9.699 3.966 23.909 1.00 0.00 H +HETATM 220 O HOH A 74 8.226 29.287 22.232 1.00 0.00 O +HETATM 221 H1 HOH A 74 7.393 29.239 22.703 1.00 0.00 H +HETATM 222 H2 HOH A 74 8.587 28.403 22.292 1.00 0.00 H +HETATM 223 O HOH A 75 23.254 9.550 25.472 1.00 0.00 O +HETATM 224 H1 HOH A 75 23.915 9.910 26.063 1.00 0.00 H +HETATM 225 H2 HOH A 75 23.127 8.650 25.772 1.00 0.00 H +HETATM 226 O HOH A 76 20.720 22.897 22.227 1.00 0.00 O +HETATM 227 H1 HOH A 76 20.256 22.893 21.390 1.00 0.00 H +HETATM 228 H2 HOH A 76 20.111 22.488 22.841 1.00 0.00 H +HETATM 229 O HOH A 77 15.570 28.222 14.486 1.00 0.00 O +HETATM 230 H1 HOH A 77 16.131 28.322 15.255 1.00 0.00 H +HETATM 231 H2 HOH A 77 15.772 27.348 14.153 1.00 0.00 H +HETATM 232 O HOH A 78 26.451 4.453 19.658 1.00 0.00 O +HETATM 233 H1 HOH A 78 26.786 3.754 19.096 1.00 0.00 H +HETATM 234 H2 HOH A 78 26.585 5.253 19.151 1.00 0.00 H +HETATM 235 O HOH A 79 27.903 16.278 5.634 1.00 0.00 O +HETATM 236 H1 HOH A 79 27.115 16.318 5.091 1.00 0.00 H +HETATM 237 H2 HOH A 79 28.528 16.853 5.193 1.00 0.00 H +HETATM 238 O HOH A 80 21.809 19.415 8.068 1.00 0.00 O +HETATM 239 H1 HOH A 80 21.601 19.041 8.924 1.00 0.00 H +HETATM 240 H2 HOH A 80 22.021 18.659 7.521 1.00 0.00 H +HETATM 241 O HOH A 81 12.020 2.939 17.490 1.00 0.00 O +HETATM 242 H1 HOH A 81 11.350 2.932 18.173 1.00 0.00 H +HETATM 243 H2 HOH A 81 11.526 2.936 16.670 1.00 0.00 H +HETATM 244 O HOH A 82 30.447 12.609 5.180 1.00 0.00 O +HETATM 245 H1 HOH A 82 29.813 11.909 5.025 1.00 0.00 H +HETATM 246 H2 HOH A 82 30.716 12.887 4.305 1.00 0.00 H +HETATM 247 O HOH A 83 0.270 28.627 29.534 1.00 0.00 O +HETATM 248 H1 HOH A 83 0.687 29.458 29.306 1.00 0.00 H +HETATM 249 H2 HOH A 83 -0.592 28.876 29.869 1.00 0.00 H +HETATM 250 O HOH A 84 22.880 19.885 20.318 1.00 0.00 O +HETATM 251 H1 HOH A 84 23.057 19.275 19.602 1.00 0.00 H +HETATM 252 H2 HOH A 84 21.935 19.822 20.458 1.00 0.00 H +HETATM 253 O HOH A 85 30.157 30.287 8.821 1.00 0.00 O +HETATM 254 H1 HOH A 85 29.857 29.832 8.034 1.00 0.00 H +HETATM 255 H2 HOH A 85 30.365 31.172 8.522 1.00 0.00 H +HETATM 256 O HOH A 86 4.413 4.574 6.796 1.00 0.00 O +HETATM 257 H1 HOH A 86 4.601 5.147 6.053 1.00 0.00 H +HETATM 258 H2 HOH A 86 5.217 4.071 6.922 1.00 0.00 H +HETATM 259 O HOH A 87 7.869 24.948 14.844 1.00 0.00 O +HETATM 260 H1 HOH A 87 7.254 24.820 14.122 1.00 0.00 H +HETATM 261 H2 HOH A 87 8.191 25.842 14.731 1.00 0.00 H +HETATM 262 O HOH A 88 22.678 12.944 14.590 1.00 0.00 O +HETATM 263 H1 HOH A 88 22.212 13.768 14.734 1.00 0.00 H +HETATM 264 H2 HOH A 88 23.581 13.208 14.410 1.00 0.00 H +HETATM 265 O HOH A 89 29.941 28.900 16.340 1.00 0.00 O +HETATM 266 H1 HOH A 89 30.331 28.087 16.018 1.00 0.00 H +HETATM 267 H2 HOH A 89 30.174 29.554 15.681 1.00 0.00 H +HETATM 268 O HOH A 90 3.308 17.227 0.357 1.00 0.00 O +HETATM 269 H1 HOH A 90 3.328 16.300 0.596 1.00 0.00 H +HETATM 270 H2 HOH A 90 2.633 17.285 -0.320 1.00 0.00 H +HETATM 271 O HOH A 91 25.347 20.324 6.420 1.00 0.00 O +HETATM 272 H1 HOH A 91 25.329 19.694 7.141 1.00 0.00 H +HETATM 273 H2 HOH A 91 26.163 20.134 5.957 1.00 0.00 H +HETATM 274 O HOH A 92 10.071 23.612 22.955 1.00 0.00 O +HETATM 275 H1 HOH A 92 9.532 22.852 23.176 1.00 0.00 H +HETATM 276 H2 HOH A 92 9.716 24.322 23.490 1.00 0.00 H +HETATM 277 O HOH A 93 6.724 10.093 28.872 1.00 0.00 O +HETATM 278 H1 HOH A 93 6.122 10.832 28.959 1.00 0.00 H +HETATM 279 H2 HOH A 93 6.155 9.332 28.759 1.00 0.00 H +HETATM 280 O HOH A 94 9.614 12.910 23.956 1.00 0.00 O +HETATM 281 H1 HOH A 94 10.316 12.474 24.440 1.00 0.00 H +HETATM 282 H2 HOH A 94 9.994 13.747 23.687 1.00 0.00 H +HETATM 283 O HOH A 95 24.586 25.398 11.251 1.00 0.00 O +HETATM 284 H1 HOH A 95 24.321 24.634 10.740 1.00 0.00 H +HETATM 285 H2 HOH A 95 25.055 25.953 10.628 1.00 0.00 H +HETATM 286 O HOH A 96 3.213 21.952 6.229 1.00 0.00 O +HETATM 287 H1 HOH A 96 2.454 22.019 5.649 1.00 0.00 H +HETATM 288 H2 HOH A 96 3.938 22.312 5.717 1.00 0.00 H +HETATM 289 O HOH A 97 2.374 22.324 15.959 1.00 0.00 O +HETATM 290 H1 HOH A 97 3.116 22.331 16.564 1.00 0.00 H +HETATM 291 H2 HOH A 97 1.606 22.225 16.521 1.00 0.00 H +HETATM 292 O HOH A 98 29.705 18.032 4.675 1.00 0.00 O +HETATM 293 H1 HOH A 98 30.346 17.628 5.259 1.00 0.00 H +HETATM 294 H2 HOH A 98 30.106 17.983 3.807 1.00 0.00 H +HETATM 295 O HOH A 99 11.773 27.797 1.089 1.00 0.00 O +HETATM 296 H1 HOH A 99 12.369 27.368 1.703 1.00 0.00 H +HETATM 297 H2 HOH A 99 12.345 28.160 0.413 1.00 0.00 H +HETATM 298 O HOH A 100 7.683 7.004 16.954 1.00 0.00 O +HETATM 299 H1 HOH A 100 8.288 7.744 16.899 1.00 0.00 H +HETATM 300 H2 HOH A 100 6.936 7.342 17.448 1.00 0.00 H +HETATM 301 O HOH A 101 3.196 7.397 26.946 1.00 0.00 O +HETATM 302 H1 HOH A 101 3.282 7.830 26.097 1.00 0.00 H +HETATM 303 H2 HOH A 101 2.274 7.504 27.178 1.00 0.00 H +HETATM 304 O HOH A 102 14.194 24.970 22.781 1.00 0.00 O +HETATM 305 H1 HOH A 102 13.680 25.729 23.056 1.00 0.00 H +HETATM 306 H2 HOH A 102 15.035 25.075 23.227 1.00 0.00 H +HETATM 307 O HOH A 103 20.056 14.284 25.889 1.00 0.00 O +HETATM 308 H1 HOH A 103 20.955 14.388 26.202 1.00 0.00 H +HETATM 309 H2 HOH A 103 19.989 14.886 25.148 1.00 0.00 H +HETATM 310 O HOH A 104 5.377 17.383 3.970 1.00 0.00 O +HETATM 311 H1 HOH A 104 4.867 16.663 4.341 1.00 0.00 H +HETATM 312 H2 HOH A 104 6.235 17.001 3.788 1.00 0.00 H +HETATM 313 O HOH A 105 14.269 1.607 14.671 1.00 0.00 O +HETATM 314 H1 HOH A 105 13.381 1.507 14.327 1.00 0.00 H +HETATM 315 H2 HOH A 105 14.156 1.623 15.622 1.00 0.00 H +HETATM 316 O HOH A 106 28.968 16.929 29.993 1.00 0.00 O +HETATM 317 H1 HOH A 106 29.040 17.656 29.374 1.00 0.00 H +HETATM 318 H2 HOH A 106 28.459 17.285 30.721 1.00 0.00 H +HETATM 319 O HOH A 107 29.651 25.779 2.756 1.00 0.00 O +HETATM 320 H1 HOH A 107 29.802 25.376 1.901 1.00 0.00 H +HETATM 321 H2 HOH A 107 30.519 25.824 3.157 1.00 0.00 H +HETATM 322 O HOH A 108 26.549 2.612 1.491 1.00 0.00 O +HETATM 323 H1 HOH A 108 27.503 2.691 1.462 1.00 0.00 H +HETATM 324 H2 HOH A 108 26.269 3.302 2.092 1.00 0.00 H +HETATM 325 O HOH A 109 13.034 20.062 28.823 1.00 0.00 O +HETATM 326 H1 HOH A 109 12.230 19.887 29.312 1.00 0.00 H +HETATM 327 H2 HOH A 109 13.337 20.908 29.154 1.00 0.00 H +HETATM 328 O HOH A 110 19.955 9.254 15.043 1.00 0.00 O +HETATM 329 H1 HOH A 110 19.984 9.323 14.089 1.00 0.00 H +HETATM 330 H2 HOH A 110 20.320 8.389 15.233 1.00 0.00 H +HETATM 331 O HOH A 111 3.529 8.464 24.508 1.00 0.00 O +HETATM 332 H1 HOH A 111 3.232 9.295 24.880 1.00 0.00 H +HETATM 333 H2 HOH A 111 3.941 8.706 23.679 1.00 0.00 H +HETATM 334 O HOH A 112 7.726 13.426 1.148 1.00 0.00 O +HETATM 335 H1 HOH A 112 8.106 13.540 2.019 1.00 0.00 H +HETATM 336 H2 HOH A 112 6.852 13.072 1.312 1.00 0.00 H +HETATM 337 O HOH A 113 25.704 27.350 26.305 1.00 0.00 O +HETATM 338 H1 HOH A 113 25.504 28.053 26.924 1.00 0.00 H +HETATM 339 H2 HOH A 113 24.962 26.750 26.376 1.00 0.00 H +HETATM 340 O HOH A 114 23.468 7.209 26.564 1.00 0.00 O +HETATM 341 H1 HOH A 114 24.039 6.584 26.117 1.00 0.00 H +HETATM 342 H2 HOH A 114 23.847 7.298 27.438 1.00 0.00 H +HETATM 343 O HOH A 115 13.335 18.441 5.418 1.00 0.00 O +HETATM 344 H1 HOH A 115 13.442 18.774 4.527 1.00 0.00 H +HETATM 345 H2 HOH A 115 12.721 19.050 5.829 1.00 0.00 H +HETATM 346 O HOH A 116 14.236 15.991 29.467 1.00 0.00 O +HETATM 347 H1 HOH A 116 14.913 15.844 28.806 1.00 0.00 H +HETATM 348 H2 HOH A 116 13.418 16.015 28.971 1.00 0.00 H +HETATM 349 O HOH A 117 1.420 28.424 24.518 1.00 0.00 O +HETATM 350 H1 HOH A 117 2.092 27.921 24.058 1.00 0.00 H +HETATM 351 H2 HOH A 117 1.851 28.725 25.318 1.00 0.00 H +HETATM 352 O HOH A 118 26.438 1.993 15.519 1.00 0.00 O +HETATM 353 H1 HOH A 118 25.845 1.246 15.592 1.00 0.00 H +HETATM 354 H2 HOH A 118 26.026 2.563 14.869 1.00 0.00 H +HETATM 355 O HOH A 119 4.294 11.480 16.396 1.00 0.00 O +HETATM 356 H1 HOH A 119 4.350 12.172 15.737 1.00 0.00 H +HETATM 357 H2 HOH A 119 3.465 11.643 16.845 1.00 0.00 H +HETATM 358 O HOH A 120 8.600 20.667 8.402 1.00 0.00 O +HETATM 359 H1 HOH A 120 8.408 19.748 8.215 1.00 0.00 H +HETATM 360 H2 HOH A 120 7.806 20.997 8.823 1.00 0.00 H +HETATM 361 O HOH A 121 2.623 14.250 23.250 1.00 0.00 O +HETATM 362 H1 HOH A 121 3.166 14.928 23.654 1.00 0.00 H +HETATM 363 H2 HOH A 121 2.087 13.913 23.968 1.00 0.00 H +HETATM 364 O HOH A 122 12.179 12.304 0.749 1.00 0.00 O +HETATM 365 H1 HOH A 122 11.620 11.545 0.920 1.00 0.00 H +HETATM 366 H2 HOH A 122 11.568 13.033 0.644 1.00 0.00 H +HETATM 367 O HOH A 123 24.960 4.540 5.929 1.00 0.00 O +HETATM 368 H1 HOH A 123 24.124 4.109 6.106 1.00 0.00 H +HETATM 369 H2 HOH A 123 25.548 4.213 6.610 1.00 0.00 H +HETATM 370 O HOH A 124 10.033 9.899 21.226 1.00 0.00 O +HETATM 371 H1 HOH A 124 10.650 10.323 20.629 1.00 0.00 H +HETATM 372 H2 HOH A 124 10.002 8.989 20.933 1.00 0.00 H +HETATM 373 O HOH A 125 8.446 11.149 5.320 1.00 0.00 O +HETATM 374 H1 HOH A 125 9.230 10.722 4.976 1.00 0.00 H +HETATM 375 H2 HOH A 125 7.885 10.428 5.604 1.00 0.00 H +HETATM 376 O HOH A 126 21.417 26.696 29.950 1.00 0.00 O +HETATM 377 H1 HOH A 126 21.744 27.035 29.117 1.00 0.00 H +HETATM 378 H2 HOH A 126 21.204 25.780 29.769 1.00 0.00 H +HETATM 379 O HOH A 127 11.230 29.680 19.624 1.00 0.00 O +HETATM 380 H1 HOH A 127 11.981 29.647 19.030 1.00 0.00 H +HETATM 381 H2 HOH A 127 10.652 30.341 19.243 1.00 0.00 H +HETATM 382 O HOH A 128 23.172 17.916 18.604 1.00 0.00 O +HETATM 383 H1 HOH A 128 23.195 18.149 17.676 1.00 0.00 H +HETATM 384 H2 HOH A 128 23.680 17.107 18.661 1.00 0.00 H +HETATM 385 O HOH A 129 13.461 15.159 15.949 1.00 0.00 O +HETATM 386 H1 HOH A 129 14.171 15.777 15.774 1.00 0.00 H +HETATM 387 H2 HOH A 129 12.784 15.385 15.311 1.00 0.00 H +HETATM 388 O HOH A 130 13.006 27.414 22.895 1.00 0.00 O +HETATM 389 H1 HOH A 130 12.341 27.358 23.582 1.00 0.00 H +HETATM 390 H2 HOH A 130 12.509 27.376 22.078 1.00 0.00 H +HETATM 391 O HOH A 131 22.327 11.695 1.065 1.00 0.00 O +HETATM 392 H1 HOH A 131 22.685 11.779 0.181 1.00 0.00 H +HETATM 393 H2 HOH A 131 21.743 10.937 1.016 1.00 0.00 H +HETATM 394 O HOH A 132 12.104 16.870 13.617 1.00 0.00 O +HETATM 395 H1 HOH A 132 12.495 17.689 13.921 1.00 0.00 H +HETATM 396 H2 HOH A 132 11.297 16.786 14.126 1.00 0.00 H +HETATM 397 O HOH A 133 5.906 23.631 28.037 1.00 0.00 O +HETATM 398 H1 HOH A 133 5.696 24.470 27.628 1.00 0.00 H +HETATM 399 H2 HOH A 133 5.140 23.428 28.575 1.00 0.00 H +HETATM 400 O HOH A 134 27.303 20.582 13.994 1.00 0.00 O +HETATM 401 H1 HOH A 134 28.099 20.515 14.522 1.00 0.00 H +HETATM 402 H2 HOH A 134 27.223 19.727 13.572 1.00 0.00 H +HETATM 403 O HOH A 135 4.680 19.828 7.485 1.00 0.00 O +HETATM 404 H1 HOH A 135 4.906 20.431 8.194 1.00 0.00 H +HETATM 405 H2 HOH A 135 4.062 20.318 6.942 1.00 0.00 H +HETATM 406 O HOH A 136 2.752 5.318 8.669 1.00 0.00 O +HETATM 407 H1 HOH A 136 3.400 4.871 8.124 1.00 0.00 H +HETATM 408 H2 HOH A 136 3.038 6.232 8.681 1.00 0.00 H +HETATM 409 O HOH A 137 17.796 4.525 5.230 1.00 0.00 O +HETATM 410 H1 HOH A 137 17.976 3.675 4.829 1.00 0.00 H +HETATM 411 H2 HOH A 137 16.895 4.724 4.976 1.00 0.00 H +HETATM 412 O HOH A 138 2.400 17.247 17.071 1.00 0.00 O +HETATM 413 H1 HOH A 138 2.684 17.385 16.167 1.00 0.00 H +HETATM 414 H2 HOH A 138 2.544 18.091 17.499 1.00 0.00 H +HETATM 415 O HOH A 139 28.896 1.227 30.414 1.00 0.00 O +HETATM 416 H1 HOH A 139 28.878 0.283 30.573 1.00 0.00 H +HETATM 417 H2 HOH A 139 28.971 1.616 31.285 1.00 0.00 H +HETATM 418 O HOH A 140 22.428 14.768 26.893 1.00 0.00 O +HETATM 419 H1 HOH A 140 23.044 14.149 26.501 1.00 0.00 H +HETATM 420 H2 HOH A 140 22.894 15.604 26.890 1.00 0.00 H +HETATM 421 O HOH A 141 14.625 8.311 24.957 1.00 0.00 O +HETATM 422 H1 HOH A 141 15.269 8.661 25.572 1.00 0.00 H +HETATM 423 H2 HOH A 141 15.112 8.193 24.141 1.00 0.00 H +HETATM 424 O HOH A 142 22.568 23.673 17.422 1.00 0.00 O +HETATM 425 H1 HOH A 142 22.138 23.920 18.242 1.00 0.00 H +HETATM 426 H2 HOH A 142 23.139 22.943 17.661 1.00 0.00 H +HETATM 427 O HOH A 143 17.131 7.654 16.021 1.00 0.00 O +HETATM 428 H1 HOH A 143 16.282 7.618 16.461 1.00 0.00 H +HETATM 429 H2 HOH A 143 17.383 8.577 16.060 1.00 0.00 H +HETATM 430 O HOH A 144 11.541 1.943 13.514 1.00 0.00 O +HETATM 431 H1 HOH A 144 11.614 2.616 12.838 1.00 0.00 H +HETATM 432 H2 HOH A 144 11.017 2.351 14.203 1.00 0.00 H +HETATM 433 O HOH A 145 2.138 19.852 29.740 1.00 0.00 O +HETATM 434 H1 HOH A 145 2.962 20.239 30.036 1.00 0.00 H +HETATM 435 H2 HOH A 145 1.500 20.109 30.406 1.00 0.00 H +HETATM 436 O HOH A 146 26.348 9.147 19.700 1.00 0.00 O +HETATM 437 H1 HOH A 146 26.052 10.032 19.485 1.00 0.00 H +HETATM 438 H2 HOH A 146 26.115 9.033 20.621 1.00 0.00 H +HETATM 439 O HOH A 147 21.266 5.845 17.783 1.00 0.00 O +HETATM 440 H1 HOH A 147 20.332 5.949 17.965 1.00 0.00 H +HETATM 441 H2 HOH A 147 21.393 6.265 16.932 1.00 0.00 H +HETATM 442 O HOH A 148 3.508 12.468 11.739 1.00 0.00 O +HETATM 443 H1 HOH A 148 2.686 12.323 11.272 1.00 0.00 H +HETATM 444 H2 HOH A 148 3.736 11.610 12.097 1.00 0.00 H +HETATM 445 O HOH A 149 9.483 3.343 19.132 1.00 0.00 O +HETATM 446 H1 HOH A 149 8.693 3.715 18.741 1.00 0.00 H +HETATM 447 H2 HOH A 149 9.718 3.955 19.829 1.00 0.00 H +HETATM 448 O HOH A 150 22.268 3.789 6.311 1.00 0.00 O +HETATM 449 H1 HOH A 150 22.039 3.044 6.866 1.00 0.00 H +HETATM 450 H2 HOH A 150 22.322 3.424 5.428 1.00 0.00 H +HETATM 451 O HOH A 151 29.489 23.751 12.150 1.00 0.00 O +HETATM 452 H1 HOH A 151 29.559 22.866 11.792 1.00 0.00 H +HETATM 453 H2 HOH A 151 28.631 23.771 12.574 1.00 0.00 H +HETATM 454 O HOH A 152 1.085 25.125 12.060 1.00 0.00 O +HETATM 455 H1 HOH A 152 0.242 24.672 12.060 1.00 0.00 H +HETATM 456 H2 HOH A 152 1.451 24.950 12.927 1.00 0.00 H +HETATM 457 O HOH A 153 15.680 4.031 19.181 1.00 0.00 O +HETATM 458 H1 HOH A 153 16.135 3.195 19.075 1.00 0.00 H +HETATM 459 H2 HOH A 153 16.314 4.594 19.625 1.00 0.00 H +HETATM 460 O HOH A 154 30.248 11.512 29.785 1.00 0.00 O +HETATM 461 H1 HOH A 154 30.279 11.357 28.841 1.00 0.00 H +HETATM 462 H2 HOH A 154 29.317 11.472 30.004 1.00 0.00 H +HETATM 463 O HOH A 155 23.594 24.580 5.144 1.00 0.00 O +HETATM 464 H1 HOH A 155 23.918 24.235 5.975 1.00 0.00 H +HETATM 465 H2 HOH A 155 24.316 25.108 4.804 1.00 0.00 H +HETATM 466 O HOH A 156 28.068 12.631 25.934 1.00 0.00 O +HETATM 467 H1 HOH A 156 28.619 13.280 25.498 1.00 0.00 H +HETATM 468 H2 HOH A 156 27.758 12.065 25.227 1.00 0.00 H +HETATM 469 O HOH A 157 2.500 24.115 26.076 1.00 0.00 O +HETATM 470 H1 HOH A 157 2.877 23.242 25.969 1.00 0.00 H +HETATM 471 H2 HOH A 157 3.252 24.683 26.242 1.00 0.00 H +HETATM 472 O HOH A 158 17.971 14.792 17.746 1.00 0.00 O +HETATM 473 H1 HOH A 158 17.473 15.582 17.537 1.00 0.00 H +HETATM 474 H2 HOH A 158 17.332 14.082 17.687 1.00 0.00 H +HETATM 475 O HOH A 159 14.782 4.320 14.200 1.00 0.00 O +HETATM 476 H1 HOH A 159 14.584 4.691 15.060 1.00 0.00 H +HETATM 477 H2 HOH A 159 14.646 3.378 14.309 1.00 0.00 H +HETATM 478 O HOH A 160 14.964 19.485 26.801 1.00 0.00 O +HETATM 479 H1 HOH A 160 14.376 19.740 27.513 1.00 0.00 H +HETATM 480 H2 HOH A 160 14.661 19.991 26.047 1.00 0.00 H +HETATM 481 O HOH A 161 25.658 18.791 8.540 1.00 0.00 O +HETATM 482 H1 HOH A 161 26.144 19.328 9.166 1.00 0.00 H +HETATM 483 H2 HOH A 161 26.265 18.090 8.303 1.00 0.00 H +HETATM 484 O HOH A 162 10.442 31.020 22.020 1.00 0.00 O +HETATM 485 H1 HOH A 162 9.570 30.638 21.915 1.00 0.00 H +HETATM 486 H2 HOH A 162 10.966 30.615 21.329 1.00 0.00 H +HETATM 487 O HOH A 163 12.650 8.581 9.765 1.00 0.00 O +HETATM 488 H1 HOH A 163 11.896 8.224 10.235 1.00 0.00 H +HETATM 489 H2 HOH A 163 13.366 8.549 10.401 1.00 0.00 H +HETATM 490 O HOH A 164 14.137 8.050 11.844 1.00 0.00 O +HETATM 491 H1 HOH A 164 15.053 8.283 11.693 1.00 0.00 H +HETATM 492 H2 HOH A 164 13.830 8.688 12.488 1.00 0.00 H +HETATM 493 O HOH A 165 8.039 6.192 28.571 1.00 0.00 O +HETATM 494 H1 HOH A 165 8.473 7.025 28.388 1.00 0.00 H +HETATM 495 H2 HOH A 165 8.649 5.724 29.141 1.00 0.00 H +HETATM 496 O HOH A 166 29.264 5.967 24.964 1.00 0.00 O +HETATM 497 H1 HOH A 166 29.803 6.694 24.652 1.00 0.00 H +HETATM 498 H2 HOH A 166 29.504 5.231 24.401 1.00 0.00 H +HETATM 499 O HOH A 167 19.067 24.676 28.639 1.00 0.00 O +HETATM 500 H1 HOH A 167 18.428 24.009 28.890 1.00 0.00 H +HETATM 501 H2 HOH A 167 19.340 24.427 27.756 1.00 0.00 H +HETATM 502 O HOH A 168 6.872 30.072 27.251 1.00 0.00 O +HETATM 503 H1 HOH A 168 7.001 30.861 27.777 1.00 0.00 H +HETATM 504 H2 HOH A 168 6.317 30.355 26.525 1.00 0.00 H +HETATM 505 O HOH A 169 20.644 14.699 11.197 1.00 0.00 O +HETATM 506 H1 HOH A 169 21.519 14.670 10.807 1.00 0.00 H +HETATM 507 H2 HOH A 169 20.137 15.253 10.604 1.00 0.00 H +HETATM 508 O HOH A 170 15.899 15.565 27.380 1.00 0.00 O +HETATM 509 H1 HOH A 170 15.644 14.646 27.297 1.00 0.00 H +HETATM 510 H2 HOH A 170 16.836 15.537 27.574 1.00 0.00 H +HETATM 511 O HOH A 171 13.721 20.324 16.979 1.00 0.00 O +HETATM 512 H1 HOH A 171 13.651 21.264 16.808 1.00 0.00 H +HETATM 513 H2 HOH A 171 14.112 20.267 17.851 1.00 0.00 H +HETATM 514 O HOH A 172 18.494 12.190 22.128 1.00 0.00 O +HETATM 515 H1 HOH A 172 19.354 12.294 22.536 1.00 0.00 H +HETATM 516 H2 HOH A 172 18.658 11.642 21.361 1.00 0.00 H +HETATM 517 O HOH A 173 3.101 27.092 15.589 1.00 0.00 O +HETATM 518 H1 HOH A 173 3.062 27.410 16.491 1.00 0.00 H +HETATM 519 H2 HOH A 173 3.834 27.568 15.198 1.00 0.00 H +HETATM 520 O HOH A 174 17.284 6.649 9.530 1.00 0.00 O +HETATM 521 H1 HOH A 174 17.673 5.987 8.958 1.00 0.00 H +HETATM 522 H2 HOH A 174 18.004 6.930 10.095 1.00 0.00 H +HETATM 523 O HOH A 175 27.063 25.292 23.086 1.00 0.00 O +HETATM 524 H1 HOH A 175 26.784 25.317 22.171 1.00 0.00 H +HETATM 525 H2 HOH A 175 26.854 24.404 23.377 1.00 0.00 H +HETATM 526 O HOH A 176 13.149 27.667 5.054 1.00 0.00 O +HETATM 527 H1 HOH A 176 13.611 27.317 5.815 1.00 0.00 H +HETATM 528 H2 HOH A 176 13.590 28.495 4.865 1.00 0.00 H +HETATM 529 O HOH A 177 23.600 7.457 10.788 1.00 0.00 O +HETATM 530 H1 HOH A 177 22.688 7.228 10.608 1.00 0.00 H +HETATM 531 H2 HOH A 177 24.102 6.979 10.128 1.00 0.00 H +HETATM 532 O HOH A 178 16.885 13.196 24.183 1.00 0.00 O +HETATM 533 H1 HOH A 178 17.127 12.808 25.024 1.00 0.00 H +HETATM 534 H2 HOH A 178 17.278 12.617 23.530 1.00 0.00 H +HETATM 535 O HOH A 179 9.598 0.738 18.482 1.00 0.00 O +HETATM 536 H1 HOH A 179 9.523 1.625 18.834 1.00 0.00 H +HETATM 537 H2 HOH A 179 9.293 0.812 17.578 1.00 0.00 H +HETATM 538 O HOH A 180 17.922 16.516 0.289 1.00 0.00 O +HETATM 539 H1 HOH A 180 18.704 16.764 -0.204 1.00 0.00 H +HETATM 540 H2 HOH A 180 17.967 15.561 0.345 1.00 0.00 H +HETATM 541 O HOH A 181 4.093 13.352 14.287 1.00 0.00 O +HETATM 542 H1 HOH A 181 4.735 14.039 14.108 1.00 0.00 H +HETATM 543 H2 HOH A 181 3.906 12.968 13.430 1.00 0.00 H +HETATM 544 O HOH A 182 0.435 2.070 8.391 1.00 0.00 O +HETATM 545 H1 HOH A 182 0.123 2.945 8.624 1.00 0.00 H +HETATM 546 H2 HOH A 182 0.649 2.132 7.460 1.00 0.00 H +HETATM 547 O HOH A 183 23.909 18.234 23.168 1.00 0.00 O +HETATM 548 H1 HOH A 183 24.715 17.767 22.947 1.00 0.00 H +HETATM 549 H2 HOH A 183 24.023 19.104 22.785 1.00 0.00 H +HETATM 550 O HOH A 184 8.817 15.373 7.676 1.00 0.00 O +HETATM 551 H1 HOH A 184 8.416 14.507 7.752 1.00 0.00 H +HETATM 552 H2 HOH A 184 9.571 15.342 8.264 1.00 0.00 H +HETATM 553 O HOH A 185 5.089 27.960 28.227 1.00 0.00 O +HETATM 554 H1 HOH A 185 5.448 27.544 29.011 1.00 0.00 H +HETATM 555 H2 HOH A 185 5.666 28.706 28.065 1.00 0.00 H +HETATM 556 O HOH A 186 15.915 8.633 8.343 1.00 0.00 O +HETATM 557 H1 HOH A 186 16.631 9.068 7.880 1.00 0.00 H +HETATM 558 H2 HOH A 186 16.317 7.857 8.734 1.00 0.00 H +HETATM 559 O HOH A 187 5.320 30.638 19.741 1.00 0.00 O +HETATM 560 H1 HOH A 187 4.854 29.903 20.141 1.00 0.00 H +HETATM 561 H2 HOH A 187 6.226 30.338 19.670 1.00 0.00 H +HETATM 562 O HOH A 188 18.717 27.750 14.371 1.00 0.00 O +HETATM 563 H1 HOH A 188 18.682 27.855 13.421 1.00 0.00 H +HETATM 564 H2 HOH A 188 18.517 28.620 14.716 1.00 0.00 H +HETATM 565 O HOH A 189 18.416 18.610 4.850 1.00 0.00 O +HETATM 566 H1 HOH A 189 18.139 18.372 3.965 1.00 0.00 H +HETATM 567 H2 HOH A 189 18.986 19.369 4.728 1.00 0.00 H +HETATM 568 O HOH A 190 14.038 12.656 9.712 1.00 0.00 O +HETATM 569 H1 HOH A 190 14.642 11.913 9.735 1.00 0.00 H +HETATM 570 H2 HOH A 190 13.992 12.956 10.619 1.00 0.00 H +HETATM 571 O HOH A 191 9.783 4.575 30.062 1.00 0.00 O +HETATM 572 H1 HOH A 191 10.574 4.614 29.525 1.00 0.00 H +HETATM 573 H2 HOH A 191 9.482 3.670 29.981 1.00 0.00 H +HETATM 574 O HOH A 192 1.310 8.521 21.757 1.00 0.00 O +HETATM 575 H1 HOH A 192 1.005 9.164 21.117 1.00 0.00 H +HETATM 576 H2 HOH A 192 2.247 8.696 21.847 1.00 0.00 H +HETATM 577 O HOH A 193 18.511 9.397 29.299 1.00 0.00 O +HETATM 578 H1 HOH A 193 17.578 9.508 29.482 1.00 0.00 H +HETATM 579 H2 HOH A 193 18.614 8.460 29.138 1.00 0.00 H +HETATM 580 O HOH A 194 17.929 28.724 22.604 1.00 0.00 O +HETATM 581 H1 HOH A 194 16.977 28.790 22.682 1.00 0.00 H +HETATM 582 H2 HOH A 194 18.162 27.973 23.149 1.00 0.00 H +HETATM 583 O HOH A 195 14.271 7.789 1.674 1.00 0.00 O +HETATM 584 H1 HOH A 195 14.907 7.121 1.930 1.00 0.00 H +HETATM 585 H2 HOH A 195 14.769 8.607 1.675 1.00 0.00 H +HETATM 586 O HOH A 196 9.217 21.592 26.130 1.00 0.00 O +HETATM 587 H1 HOH A 196 8.909 21.536 25.225 1.00 0.00 H +HETATM 588 H2 HOH A 196 10.028 21.085 26.138 1.00 0.00 H +HETATM 589 O HOH A 197 25.555 8.440 22.191 1.00 0.00 O +HETATM 590 H1 HOH A 197 26.421 8.227 22.539 1.00 0.00 H +HETATM 591 H2 HOH A 197 25.222 7.609 21.852 1.00 0.00 H +HETATM 592 O HOH A 198 28.745 15.455 21.910 1.00 0.00 O +HETATM 593 H1 HOH A 198 28.627 14.518 22.066 1.00 0.00 H +HETATM 594 H2 HOH A 198 29.090 15.508 21.018 1.00 0.00 H +HETATM 595 O HOH A 199 20.705 19.613 0.661 1.00 0.00 O +HETATM 596 H1 HOH A 199 21.253 19.698 1.441 1.00 0.00 H +HETATM 597 H2 HOH A 199 19.816 19.785 0.973 1.00 0.00 H +HETATM 598 O HOH A 200 1.805 10.603 20.078 1.00 0.00 O +HETATM 599 H1 HOH A 200 1.946 10.712 19.137 1.00 0.00 H +HETATM 600 H2 HOH A 200 2.387 11.247 20.483 1.00 0.00 H +HETATM 601 O HOH A 201 15.721 8.714 22.469 1.00 0.00 O +HETATM 602 H1 HOH A 201 15.585 9.651 22.324 1.00 0.00 H +HETATM 603 H2 HOH A 201 16.656 8.581 22.317 1.00 0.00 H +HETATM 604 O HOH A 202 11.333 23.452 13.019 1.00 0.00 O +HETATM 605 H1 HOH A 202 10.593 23.649 12.445 1.00 0.00 H +HETATM 606 H2 HOH A 202 11.981 23.043 12.445 1.00 0.00 H +HETATM 607 O HOH A 203 22.847 8.975 22.819 1.00 0.00 O +HETATM 608 H1 HOH A 203 23.007 9.227 23.729 1.00 0.00 H +HETATM 609 H2 HOH A 203 23.703 8.697 22.493 1.00 0.00 H +HETATM 610 O HOH A 204 8.980 29.674 9.282 1.00 0.00 O +HETATM 611 H1 HOH A 204 9.782 29.191 9.083 1.00 0.00 H +HETATM 612 H2 HOH A 204 8.305 29.246 8.754 1.00 0.00 H +HETATM 613 O HOH A 205 17.884 25.085 11.443 1.00 0.00 O +HETATM 614 H1 HOH A 205 17.692 24.942 10.516 1.00 0.00 H +HETATM 615 H2 HOH A 205 18.151 26.003 11.494 1.00 0.00 H +HETATM 616 O HOH A 206 6.168 17.726 30.619 1.00 0.00 O +HETATM 617 H1 HOH A 206 6.297 18.199 29.797 1.00 0.00 H +HETATM 618 H2 HOH A 206 5.276 17.947 30.885 1.00 0.00 H +HETATM 619 O HOH A 207 5.666 25.416 22.633 1.00 0.00 O +HETATM 620 H1 HOH A 207 5.416 24.493 22.599 1.00 0.00 H +HETATM 621 H2 HOH A 207 6.271 25.528 21.900 1.00 0.00 H +HETATM 622 O HOH A 208 12.461 19.564 20.482 1.00 0.00 O +HETATM 623 H1 HOH A 208 12.183 18.888 19.863 1.00 0.00 H +HETATM 624 H2 HOH A 208 12.062 20.369 20.153 1.00 0.00 H +HETATM 625 O HOH A 209 1.448 10.313 13.487 1.00 0.00 O +HETATM 626 H1 HOH A 209 1.236 10.079 14.390 1.00 0.00 H +HETATM 627 H2 HOH A 209 2.360 10.044 13.378 1.00 0.00 H +HETATM 628 O HOH A 210 18.388 8.154 21.917 1.00 0.00 O +HETATM 629 H1 HOH A 210 19.164 8.564 21.534 1.00 0.00 H +HETATM 630 H2 HOH A 210 18.668 7.876 22.788 1.00 0.00 H +HETATM 631 O HOH A 211 18.559 4.967 7.825 1.00 0.00 O +HETATM 632 H1 HOH A 211 18.210 4.940 6.934 1.00 0.00 H +HETATM 633 H2 HOH A 211 19.473 5.230 7.717 1.00 0.00 H +HETATM 634 O HOH A 212 7.031 4.128 13.174 1.00 0.00 O +HETATM 635 H1 HOH A 212 6.862 4.747 12.464 1.00 0.00 H +HETATM 636 H2 HOH A 212 6.221 4.120 13.684 1.00 0.00 H +HETATM 637 O HOH A 213 19.981 15.947 23.842 1.00 0.00 O +HETATM 638 H1 HOH A 213 20.602 15.996 23.115 1.00 0.00 H +HETATM 639 H2 HOH A 213 19.124 15.874 23.422 1.00 0.00 H +HETATM 640 O HOH A 214 13.382 3.151 22.896 1.00 0.00 O +HETATM 641 H1 HOH A 214 13.799 3.486 23.690 1.00 0.00 H +HETATM 642 H2 HOH A 214 13.454 3.867 22.266 1.00 0.00 H +HETATM 643 O HOH A 215 11.381 25.841 8.025 1.00 0.00 O +HETATM 644 H1 HOH A 215 11.988 25.147 7.769 1.00 0.00 H +HETATM 645 H2 HOH A 215 10.720 25.850 7.332 1.00 0.00 H +HETATM 646 O HOH A 216 18.209 0.054 30.063 1.00 0.00 O +HETATM 647 H1 HOH A 216 18.720 0.298 29.291 1.00 0.00 H +HETATM 648 H2 HOH A 216 18.861 -0.073 30.752 1.00 0.00 H +HETATM 649 O HOH A 217 8.182 23.213 18.878 1.00 0.00 O +HETATM 650 H1 HOH A 217 8.991 23.080 18.385 1.00 0.00 H +HETATM 651 H2 HOH A 217 7.553 23.526 18.228 1.00 0.00 H +HETATM 652 O HOH A 218 12.901 14.163 25.943 1.00 0.00 O +HETATM 653 H1 HOH A 218 12.596 14.862 26.521 1.00 0.00 H +HETATM 654 H2 HOH A 218 12.275 13.451 26.077 1.00 0.00 H +HETATM 655 O HOH A 219 7.799 16.317 3.797 1.00 0.00 O +HETATM 656 H1 HOH A 219 7.913 15.369 3.724 1.00 0.00 H +HETATM 657 H2 HOH A 219 8.533 16.605 4.340 1.00 0.00 H +HETATM 658 O HOH A 220 5.489 18.399 18.760 1.00 0.00 O +HETATM 659 H1 HOH A 220 4.658 18.852 18.616 1.00 0.00 H +HETATM 660 H2 HOH A 220 5.880 18.332 17.888 1.00 0.00 H +HETATM 661 O HOH A 221 16.560 17.050 17.630 1.00 0.00 O +HETATM 662 H1 HOH A 221 16.023 17.049 16.837 1.00 0.00 H +HETATM 663 H2 HOH A 221 16.844 17.959 17.726 1.00 0.00 H +HETATM 664 O HOH A 222 15.823 15.931 12.305 1.00 0.00 O +HETATM 665 H1 HOH A 222 15.125 16.582 12.375 1.00 0.00 H +HETATM 666 H2 HOH A 222 16.538 16.288 12.831 1.00 0.00 H +HETATM 667 O HOH A 223 19.474 22.790 19.637 1.00 0.00 O +HETATM 668 H1 HOH A 223 18.540 22.987 19.568 1.00 0.00 H +HETATM 669 H2 HOH A 223 19.573 21.940 19.208 1.00 0.00 H +HETATM 670 O HOH A 224 18.565 13.143 28.790 1.00 0.00 O +HETATM 671 H1 HOH A 224 18.285 13.243 29.700 1.00 0.00 H +HETATM 672 H2 HOH A 224 18.365 13.986 28.383 1.00 0.00 H +HETATM 673 O HOH A 225 29.799 30.062 4.683 1.00 0.00 O +HETATM 674 H1 HOH A 225 29.761 29.586 5.512 1.00 0.00 H +HETATM 675 H2 HOH A 225 30.734 30.188 4.520 1.00 0.00 H +HETATM 676 O HOH A 226 27.276 11.035 23.916 1.00 0.00 O +HETATM 677 H1 HOH A 226 26.477 11.357 23.499 1.00 0.00 H +HETATM 678 H2 HOH A 226 27.343 10.122 23.635 1.00 0.00 H +HETATM 679 O HOH A 227 3.886 6.587 17.656 1.00 0.00 O +HETATM 680 H1 HOH A 227 4.485 7.289 17.911 1.00 0.00 H +HETATM 681 H2 HOH A 227 3.995 5.921 18.335 1.00 0.00 H +HETATM 682 O HOH A 228 27.572 10.279 9.631 1.00 0.00 O +HETATM 683 H1 HOH A 228 26.880 9.791 10.078 1.00 0.00 H +HETATM 684 H2 HOH A 228 28.029 10.743 10.332 1.00 0.00 H +HETATM 685 O HOH A 229 1.207 13.159 7.355 1.00 0.00 O +HETATM 686 H1 HOH A 229 1.210 12.266 7.699 1.00 0.00 H +HETATM 687 H2 HOH A 229 0.848 13.074 6.472 1.00 0.00 H +HETATM 688 O HOH A 230 9.198 18.897 23.994 1.00 0.00 O +HETATM 689 H1 HOH A 230 9.208 18.295 24.739 1.00 0.00 H +HETATM 690 H2 HOH A 230 10.043 18.761 23.565 1.00 0.00 H +HETATM 691 O HOH A 231 13.790 21.965 25.349 1.00 0.00 O +HETATM 692 H1 HOH A 231 13.354 22.212 24.534 1.00 0.00 H +HETATM 693 H2 HOH A 231 14.117 22.790 25.707 1.00 0.00 H +HETATM 694 O HOH A 232 27.596 25.943 17.340 1.00 0.00 O +HETATM 695 H1 HOH A 232 27.530 26.893 17.433 1.00 0.00 H +HETATM 696 H2 HOH A 232 27.203 25.758 16.487 1.00 0.00 H +HETATM 697 O HOH A 233 25.603 2.113 29.681 1.00 0.00 O +HETATM 698 H1 HOH A 233 25.810 2.246 30.606 1.00 0.00 H +HETATM 699 H2 HOH A 233 26.249 1.473 29.380 1.00 0.00 H +HETATM 700 O HOH A 234 7.149 13.129 19.704 1.00 0.00 O +HETATM 701 H1 HOH A 234 6.950 13.982 20.090 1.00 0.00 H +HETATM 702 H2 HOH A 234 7.669 12.679 20.369 1.00 0.00 H +HETATM 703 O HOH A 235 8.089 10.285 14.209 1.00 0.00 O +HETATM 704 H1 HOH A 235 8.654 10.121 13.454 1.00 0.00 H +HETATM 705 H2 HOH A 235 8.098 11.237 14.313 1.00 0.00 H +HETATM 706 O HOH A 236 2.832 29.192 26.990 1.00 0.00 O +HETATM 707 H1 HOH A 236 2.406 29.674 27.698 1.00 0.00 H +HETATM 708 H2 HOH A 236 3.501 28.664 27.427 1.00 0.00 H +HETATM 709 O HOH A 237 16.477 18.005 23.695 1.00 0.00 O +HETATM 710 H1 HOH A 237 15.731 17.761 24.242 1.00 0.00 H +HETATM 711 H2 HOH A 237 16.929 17.178 23.523 1.00 0.00 H +HETATM 712 O HOH A 238 4.620 22.421 17.629 1.00 0.00 O +HETATM 713 H1 HOH A 238 5.187 23.163 17.417 1.00 0.00 H +HETATM 714 H2 HOH A 238 5.170 21.650 17.486 1.00 0.00 H +HETATM 715 O HOH A 239 4.936 4.003 14.658 1.00 0.00 O +HETATM 716 H1 HOH A 239 4.095 3.575 14.495 1.00 0.00 H +HETATM 717 H2 HOH A 239 4.706 4.901 14.896 1.00 0.00 H +HETATM 718 O HOH A 240 6.259 5.023 26.571 1.00 0.00 O +HETATM 719 H1 HOH A 240 6.679 4.176 26.725 1.00 0.00 H +HETATM 720 H2 HOH A 240 6.788 5.647 27.068 1.00 0.00 H +HETATM 721 O HOH A 241 24.657 16.349 29.983 1.00 0.00 O +HETATM 722 H1 HOH A 241 25.469 15.905 29.740 1.00 0.00 H +HETATM 723 H2 HOH A 241 24.706 17.198 29.544 1.00 0.00 H +HETATM 724 O HOH A 242 21.856 4.696 2.243 1.00 0.00 O +HETATM 725 H1 HOH A 242 21.329 5.295 2.771 1.00 0.00 H +HETATM 726 H2 HOH A 242 22.146 4.024 2.859 1.00 0.00 H +HETATM 727 O HOH A 243 11.459 28.444 8.619 1.00 0.00 O +HETATM 728 H1 HOH A 243 12.341 28.565 8.970 1.00 0.00 H +HETATM 729 H2 HOH A 243 11.460 27.552 8.271 1.00 0.00 H +HETATM 730 O HOH A 244 25.290 13.198 9.632 1.00 0.00 O +HETATM 731 H1 HOH A 244 25.971 13.626 10.150 1.00 0.00 H +HETATM 732 H2 HOH A 244 25.601 13.260 8.728 1.00 0.00 H +HETATM 733 O HOH A 245 12.474 4.750 2.281 1.00 0.00 O +HETATM 734 H1 HOH A 245 12.874 4.123 2.884 1.00 0.00 H +HETATM 735 H2 HOH A 245 12.247 5.500 2.830 1.00 0.00 H +HETATM 736 O HOH A 246 10.894 2.482 27.821 1.00 0.00 O +HETATM 737 H1 HOH A 246 11.313 3.343 27.847 1.00 0.00 H +HETATM 738 H2 HOH A 246 10.584 2.339 28.716 1.00 0.00 H +HETATM 739 O HOH A 247 16.166 0.228 2.711 1.00 0.00 O +HETATM 740 H1 HOH A 247 16.627 -0.531 2.354 1.00 0.00 H +HETATM 741 H2 HOH A 247 15.425 0.358 2.119 1.00 0.00 H +HETATM 742 O HOH A 248 29.222 0.503 25.829 1.00 0.00 O +HETATM 743 H1 HOH A 248 28.416 0.752 25.378 1.00 0.00 H +HETATM 744 H2 HOH A 248 29.425 -0.370 25.493 1.00 0.00 H +HETATM 745 O HOH A 249 20.250 19.545 21.156 1.00 0.00 O +HETATM 746 H1 HOH A 249 20.066 20.124 21.895 1.00 0.00 H +HETATM 747 H2 HOH A 249 19.728 18.761 21.329 1.00 0.00 H +HETATM 748 O HOH A 250 17.389 4.254 13.646 1.00 0.00 O +HETATM 749 H1 HOH A 250 17.589 3.707 12.886 1.00 0.00 H +HETATM 750 H2 HOH A 250 16.433 4.252 13.698 1.00 0.00 H +HETATM 751 O HOH A 251 23.272 27.569 17.305 1.00 0.00 O +HETATM 752 H1 HOH A 251 22.501 27.732 16.761 1.00 0.00 H +HETATM 753 H2 HOH A 251 23.596 28.442 17.528 1.00 0.00 H +HETATM 754 O HOH A 252 14.584 9.151 19.041 1.00 0.00 O +HETATM 755 H1 HOH A 252 15.429 9.549 19.247 1.00 0.00 H +HETATM 756 H2 HOH A 252 14.755 8.611 18.269 1.00 0.00 H +HETATM 757 O HOH A 253 27.115 20.355 10.497 1.00 0.00 O +HETATM 758 H1 HOH A 253 26.491 20.983 10.861 1.00 0.00 H +HETATM 759 H2 HOH A 253 27.966 20.640 10.832 1.00 0.00 H +HETATM 760 O HOH A 254 25.304 2.375 21.572 1.00 0.00 O +HETATM 761 H1 HOH A 254 25.509 2.827 20.754 1.00 0.00 H +HETATM 762 H2 HOH A 254 26.095 2.469 22.103 1.00 0.00 H +HETATM 763 O HOH A 255 11.196 14.073 4.313 1.00 0.00 O +HETATM 764 H1 HOH A 255 11.623 14.799 4.767 1.00 0.00 H +HETATM 765 H2 HOH A 255 11.428 13.299 4.826 1.00 0.00 H +HETATM 766 O HOH A 256 11.380 19.884 6.564 1.00 0.00 O +HETATM 767 H1 HOH A 256 10.608 19.798 6.004 1.00 0.00 H +HETATM 768 H2 HOH A 256 11.702 20.769 6.394 1.00 0.00 H +HETATM 769 O HOH A 257 3.142 7.945 9.005 1.00 0.00 O +HETATM 770 H1 HOH A 257 3.146 8.583 8.291 1.00 0.00 H +HETATM 771 H2 HOH A 257 2.445 8.244 9.589 1.00 0.00 H +HETATM 772 O HOH A 258 26.981 15.118 29.718 1.00 0.00 O +HETATM 773 H1 HOH A 258 26.992 14.683 30.570 1.00 0.00 H +HETATM 774 H2 HOH A 258 27.647 15.801 29.788 1.00 0.00 H +HETATM 775 O HOH A 259 25.623 16.451 3.986 1.00 0.00 O +HETATM 776 H1 HOH A 259 26.364 16.317 3.396 1.00 0.00 H +HETATM 777 H2 HOH A 259 24.868 16.545 3.406 1.00 0.00 H +HETATM 778 O HOH A 260 12.596 15.932 5.887 1.00 0.00 O +HETATM 779 H1 HOH A 260 13.035 15.536 6.639 1.00 0.00 H +HETATM 780 H2 HOH A 260 12.903 16.839 5.880 1.00 0.00 H +HETATM 781 O HOH A 261 27.513 18.129 1.336 1.00 0.00 O +HETATM 782 H1 HOH A 261 27.720 17.350 1.852 1.00 0.00 H +HETATM 783 H2 HOH A 261 26.629 18.372 1.612 1.00 0.00 H +HETATM 784 O HOH A 262 2.976 27.068 10.447 1.00 0.00 O +HETATM 785 H1 HOH A 262 2.609 26.540 11.155 1.00 0.00 H +HETATM 786 H2 HOH A 262 2.531 27.912 10.521 1.00 0.00 H +HETATM 787 O HOH A 263 27.588 28.544 17.673 1.00 0.00 O +HETATM 788 H1 HOH A 263 27.266 29.260 18.219 1.00 0.00 H +HETATM 789 H2 HOH A 263 28.432 28.853 17.344 1.00 0.00 H +HETATM 790 O HOH A 264 19.280 28.508 26.750 1.00 0.00 O +HETATM 791 H1 HOH A 264 19.334 29.409 26.433 1.00 0.00 H +HETATM 792 H2 HOH A 264 20.188 28.262 26.929 1.00 0.00 H +HETATM 793 O HOH A 265 20.185 27.280 4.975 1.00 0.00 O +HETATM 794 H1 HOH A 265 20.427 28.206 4.983 1.00 0.00 H +HETATM 795 H2 HOH A 265 20.184 27.025 5.898 1.00 0.00 H +HETATM 796 O HOH A 266 23.757 9.105 17.036 1.00 0.00 O +HETATM 797 H1 HOH A 266 24.501 9.605 16.701 1.00 0.00 H +HETATM 798 H2 HOH A 266 23.003 9.679 16.902 1.00 0.00 H +HETATM 799 O HOH A 267 7.418 25.940 1.876 1.00 0.00 O +HETATM 800 H1 HOH A 267 8.290 25.882 1.485 1.00 0.00 H +HETATM 801 H2 HOH A 267 7.489 26.648 2.516 1.00 0.00 H +HETATM 802 O HOH A 268 19.363 16.779 6.564 1.00 0.00 O +HETATM 803 H1 HOH A 268 19.113 15.877 6.363 1.00 0.00 H +HETATM 804 H2 HOH A 268 19.028 17.291 5.829 1.00 0.00 H +HETATM 805 O HOH A 269 14.606 16.857 3.194 1.00 0.00 O +HETATM 806 H1 HOH A 269 14.021 16.196 2.824 1.00 0.00 H +HETATM 807 H2 HOH A 269 14.098 17.668 3.169 1.00 0.00 H +HETATM 808 O HOH A 270 8.260 11.923 21.865 1.00 0.00 O +HETATM 809 H1 HOH A 270 8.943 11.304 21.605 1.00 0.00 H +HETATM 810 H2 HOH A 270 8.646 12.416 22.590 1.00 0.00 H +HETATM 811 O HOH A 271 7.244 21.966 4.696 1.00 0.00 O +HETATM 812 H1 HOH A 271 6.940 21.059 4.745 1.00 0.00 H +HETATM 813 H2 HOH A 271 6.449 22.491 4.787 1.00 0.00 H +HETATM 814 O HOH A 272 24.644 22.672 1.841 1.00 0.00 O +HETATM 815 H1 HOH A 272 24.003 22.676 2.551 1.00 0.00 H +HETATM 816 H2 HOH A 272 25.480 22.494 2.272 1.00 0.00 H +HETATM 817 O HOH A 273 9.876 13.262 10.687 1.00 0.00 O +HETATM 818 H1 HOH A 273 10.270 13.717 9.942 1.00 0.00 H +HETATM 819 H2 HOH A 273 10.411 13.522 11.437 1.00 0.00 H +HETATM 820 O HOH A 274 19.028 6.879 28.968 1.00 0.00 O +HETATM 821 H1 HOH A 274 18.304 6.287 28.767 1.00 0.00 H +HETATM 822 H2 HOH A 274 19.606 6.369 29.536 1.00 0.00 H +HETATM 823 O HOH A 275 3.714 25.668 30.266 1.00 0.00 O +HETATM 824 H1 HOH A 275 4.594 26.044 30.237 1.00 0.00 H +HETATM 825 H2 HOH A 275 3.806 24.810 29.852 1.00 0.00 H +HETATM 826 O HOH A 276 19.625 23.980 26.055 1.00 0.00 O +HETATM 827 H1 HOH A 276 19.444 24.762 25.534 1.00 0.00 H +HETATM 828 H2 HOH A 276 18.912 23.379 25.841 1.00 0.00 H +HETATM 829 O HOH A 277 3.672 23.090 29.365 1.00 0.00 O +HETATM 830 H1 HOH A 277 3.802 22.276 29.851 1.00 0.00 H +HETATM 831 H2 HOH A 277 2.825 22.980 28.934 1.00 0.00 H +HETATM 832 O HOH A 278 25.084 9.794 30.435 1.00 0.00 O +HETATM 833 H1 HOH A 278 24.270 10.168 30.098 1.00 0.00 H +HETATM 834 H2 HOH A 278 24.801 9.116 31.048 1.00 0.00 H +HETATM 835 O HOH A 279 9.011 29.681 1.283 1.00 0.00 O +HETATM 836 H1 HOH A 279 8.084 29.922 1.288 1.00 0.00 H +HETATM 837 H2 HOH A 279 9.272 29.756 0.365 1.00 0.00 H +HETATM 838 O HOH A 280 20.688 12.615 23.753 1.00 0.00 O +HETATM 839 H1 HOH A 280 20.738 11.738 24.135 1.00 0.00 H +HETATM 840 H2 HOH A 280 20.239 13.140 24.415 1.00 0.00 H +HETATM 841 O HOH A 281 23.354 1.286 19.709 1.00 0.00 O +HETATM 842 H1 HOH A 281 23.062 2.039 19.194 1.00 0.00 H +HETATM 843 H2 HOH A 281 23.832 1.670 20.444 1.00 0.00 H +HETATM 844 O HOH A 282 4.230 10.122 12.876 1.00 0.00 O +HETATM 845 H1 HOH A 282 4.642 9.631 12.164 1.00 0.00 H +HETATM 846 H2 HOH A 282 4.717 9.863 13.659 1.00 0.00 H +HETATM 847 O HOH A 283 3.159 17.836 6.347 1.00 0.00 O +HETATM 848 H1 HOH A 283 3.636 17.211 5.802 1.00 0.00 H +HETATM 849 H2 HOH A 283 3.839 18.278 6.857 1.00 0.00 H +HETATM 850 O HOH A 284 25.155 28.770 22.036 1.00 0.00 O +HETATM 851 H1 HOH A 284 25.911 28.429 21.559 1.00 0.00 H +HETATM 852 H2 HOH A 284 24.596 28.006 22.177 1.00 0.00 H +HETATM 853 O HOH A 285 21.890 29.035 10.695 1.00 0.00 O +HETATM 854 H1 HOH A 285 21.247 28.738 10.051 1.00 0.00 H +HETATM 855 H2 HOH A 285 22.032 28.275 11.260 1.00 0.00 H +HETATM 856 O HOH A 286 20.602 1.653 10.192 1.00 0.00 O +HETATM 857 H1 HOH A 286 21.293 1.501 9.547 1.00 0.00 H +HETATM 858 H2 HOH A 286 19.822 1.838 9.670 1.00 0.00 H +HETATM 859 O HOH A 287 29.912 22.394 19.754 1.00 0.00 O +HETATM 860 H1 HOH A 287 29.651 22.298 20.670 1.00 0.00 H +HETATM 861 H2 HOH A 287 29.225 22.934 19.364 1.00 0.00 H +HETATM 862 O HOH A 288 0.286 26.715 15.433 1.00 0.00 O +HETATM 863 H1 HOH A 288 1.243 26.732 15.461 1.00 0.00 H +HETATM 864 H2 HOH A 288 0.072 26.785 14.503 1.00 0.00 H +HETATM 865 O HOH A 289 10.763 4.852 21.000 1.00 0.00 O +HETATM 866 H1 HOH A 289 11.679 4.757 20.739 1.00 0.00 H +HETATM 867 H2 HOH A 289 10.684 4.323 21.794 1.00 0.00 H +HETATM 868 O HOH A 290 20.114 0.138 25.597 1.00 0.00 O +HETATM 869 H1 HOH A 290 19.660 0.228 24.759 1.00 0.00 H +HETATM 870 H2 HOH A 290 21.017 -0.072 25.358 1.00 0.00 H +HETATM 871 O HOH A 291 1.842 7.739 5.130 1.00 0.00 O +HETATM 872 H1 HOH A 291 1.183 7.112 5.428 1.00 0.00 H +HETATM 873 H2 HOH A 291 1.360 8.344 4.567 1.00 0.00 H +HETATM 874 O HOH A 292 17.075 25.743 21.159 1.00 0.00 O +HETATM 875 H1 HOH A 292 16.821 25.618 22.073 1.00 0.00 H +HETATM 876 H2 HOH A 292 16.513 26.452 20.848 1.00 0.00 H +HETATM 877 O HOH A 293 16.030 25.698 13.446 1.00 0.00 O +HETATM 878 H1 HOH A 293 16.784 25.587 12.868 1.00 0.00 H +HETATM 879 H2 HOH A 293 16.141 25.025 14.118 1.00 0.00 H +HETATM 880 O HOH A 294 10.476 27.906 4.736 1.00 0.00 O +HETATM 881 H1 HOH A 294 11.370 27.595 4.883 1.00 0.00 H +HETATM 882 H2 HOH A 294 10.565 28.580 4.063 1.00 0.00 H +HETATM 883 O HOH A 295 3.909 2.637 23.257 1.00 0.00 O +HETATM 884 H1 HOH A 295 4.136 2.703 24.184 1.00 0.00 H +HETATM 885 H2 HOH A 295 3.029 2.261 23.252 1.00 0.00 H +HETATM 886 O HOH A 296 12.783 12.768 19.861 1.00 0.00 O +HETATM 887 H1 HOH A 296 12.325 13.214 19.148 1.00 0.00 H +HETATM 888 H2 HOH A 296 12.626 11.838 19.702 1.00 0.00 H +HETATM 889 O HOH A 297 4.615 25.781 26.735 1.00 0.00 O +HETATM 890 H1 HOH A 297 4.662 26.597 27.235 1.00 0.00 H +HETATM 891 H2 HOH A 297 5.240 25.902 26.020 1.00 0.00 H +HETATM 892 O HOH A 298 29.197 9.627 13.119 1.00 0.00 O +HETATM 893 H1 HOH A 298 28.650 10.131 12.517 1.00 0.00 H +HETATM 894 H2 HOH A 298 30.083 9.957 12.971 1.00 0.00 H +HETATM 895 O HOH A 299 23.873 28.903 2.478 1.00 0.00 O +HETATM 896 H1 HOH A 299 23.070 28.491 2.158 1.00 0.00 H +HETATM 897 H2 HOH A 299 24.559 28.574 1.898 1.00 0.00 H +HETATM 898 O HOH A 300 29.465 7.633 17.380 1.00 0.00 O +HETATM 899 H1 HOH A 300 29.134 7.716 16.486 1.00 0.00 H +HETATM 900 H2 HOH A 300 30.377 7.362 17.274 1.00 0.00 H +HETATM 901 O HOH A 301 1.002 22.736 2.183 1.00 0.00 O +HETATM 902 H1 HOH A 301 1.816 23.226 2.066 1.00 0.00 H +HETATM 903 H2 HOH A 301 0.343 23.248 1.715 1.00 0.00 H +HETATM 904 O HOH A 302 15.685 9.900 29.721 1.00 0.00 O +HETATM 905 H1 HOH A 302 15.691 9.831 30.675 1.00 0.00 H +HETATM 906 H2 HOH A 302 15.007 10.549 29.532 1.00 0.00 H +HETATM 907 O HOH A 303 8.597 19.753 12.619 1.00 0.00 O +HETATM 908 H1 HOH A 303 9.060 20.445 12.147 1.00 0.00 H +HETATM 909 H2 HOH A 303 8.947 19.794 13.509 1.00 0.00 H +HETATM 910 O HOH A 304 -0.135 18.841 19.737 1.00 0.00 O +HETATM 911 H1 HOH A 304 0.063 18.294 20.497 1.00 0.00 H +HETATM 912 H2 HOH A 304 0.493 19.561 19.789 1.00 0.00 H +HETATM 913 O HOH A 305 4.880 14.894 27.156 1.00 0.00 O +HETATM 914 H1 HOH A 305 4.982 13.968 26.938 1.00 0.00 H +HETATM 915 H2 HOH A 305 4.021 14.949 27.575 1.00 0.00 H +HETATM 916 O HOH A 306 27.690 23.679 18.887 1.00 0.00 O +HETATM 917 H1 HOH A 306 27.101 24.166 19.464 1.00 0.00 H +HETATM 918 H2 HOH A 306 27.830 24.261 18.140 1.00 0.00 H +HETATM 919 O HOH A 307 17.743 4.080 22.016 1.00 0.00 O +HETATM 920 H1 HOH A 307 17.575 4.744 21.347 1.00 0.00 H +HETATM 921 H2 HOH A 307 18.550 3.651 21.730 1.00 0.00 H +HETATM 922 O HOH A 308 14.974 24.264 26.226 1.00 0.00 O +HETATM 923 H1 HOH A 308 14.437 24.305 27.017 1.00 0.00 H +HETATM 924 H2 HOH A 308 15.429 25.106 26.200 1.00 0.00 H +HETATM 925 O HOH A 309 24.737 6.288 21.046 1.00 0.00 O +HETATM 926 H1 HOH A 309 24.244 6.620 20.295 1.00 0.00 H +HETATM 927 H2 HOH A 309 25.376 5.685 20.666 1.00 0.00 H +HETATM 928 O HOH A 310 21.252 28.349 15.404 1.00 0.00 O +HETATM 929 H1 HOH A 310 20.348 28.105 15.602 1.00 0.00 H +HETATM 930 H2 HOH A 310 21.604 27.598 14.925 1.00 0.00 H +HETATM 931 O HOH A 311 7.975 10.069 0.468 1.00 0.00 O +HETATM 932 H1 HOH A 311 7.759 10.062 -0.464 1.00 0.00 H +HETATM 933 H2 HOH A 311 7.500 10.823 0.819 1.00 0.00 H +HETATM 934 O HOH A 312 17.354 19.826 28.283 1.00 0.00 O +HETATM 935 H1 HOH A 312 16.729 19.930 27.565 1.00 0.00 H +HETATM 936 H2 HOH A 312 16.839 19.453 28.998 1.00 0.00 H +HETATM 937 O HOH A 313 13.608 24.179 7.355 1.00 0.00 O +HETATM 938 H1 HOH A 313 14.018 25.014 7.128 1.00 0.00 H +HETATM 939 H2 HOH A 313 14.094 23.873 8.120 1.00 0.00 H +HETATM 940 O HOH A 314 5.005 8.454 10.845 1.00 0.00 O +HETATM 941 H1 HOH A 314 4.309 8.206 10.236 1.00 0.00 H +HETATM 942 H2 HOH A 314 5.731 8.721 10.283 1.00 0.00 H +HETATM 943 O HOH A 315 23.875 21.618 18.354 1.00 0.00 O +HETATM 944 H1 HOH A 315 24.817 21.446 18.357 1.00 0.00 H +HETATM 945 H2 HOH A 315 23.542 21.139 19.113 1.00 0.00 H +HETATM 946 O HOH A 316 10.143 17.225 0.415 1.00 0.00 O +HETATM 947 H1 HOH A 316 9.497 17.599 1.015 1.00 0.00 H +HETATM 948 H2 HOH A 316 10.608 16.573 0.940 1.00 0.00 H +HETATM 949 O HOH A 317 13.601 5.474 12.088 1.00 0.00 O +HETATM 950 H1 HOH A 317 13.699 6.413 12.244 1.00 0.00 H +HETATM 951 H2 HOH A 317 14.078 5.060 12.807 1.00 0.00 H +HETATM 952 O HOH A 318 26.327 10.753 4.498 1.00 0.00 O +HETATM 953 H1 HOH A 318 25.595 11.338 4.306 1.00 0.00 H +HETATM 954 H2 HOH A 318 26.267 10.594 5.439 1.00 0.00 H +HETATM 955 O HOH A 319 13.136 19.192 2.877 1.00 0.00 O +HETATM 956 H1 HOH A 319 12.279 19.613 2.802 1.00 0.00 H +HETATM 957 H2 HOH A 319 13.676 19.628 2.217 1.00 0.00 H +HETATM 958 O HOH A 320 6.219 2.496 16.392 1.00 0.00 O +HETATM 959 H1 HOH A 320 5.713 3.003 15.756 1.00 0.00 H +HETATM 960 H2 HOH A 320 6.520 3.143 17.029 1.00 0.00 H +HETATM 961 O HOH A 321 12.220 9.338 28.482 1.00 0.00 O +HETATM 962 H1 HOH A 321 12.550 9.394 27.585 1.00 0.00 H +HETATM 963 H2 HOH A 321 11.323 9.017 28.388 1.00 0.00 H +HETATM 964 O HOH A 322 17.617 27.097 28.541 1.00 0.00 O +HETATM 965 H1 HOH A 322 18.166 27.662 27.997 1.00 0.00 H +HETATM 966 H2 HOH A 322 18.176 26.350 28.752 1.00 0.00 H +HETATM 967 O HOH A 323 16.141 6.151 2.555 1.00 0.00 O +HETATM 968 H1 HOH A 323 15.688 5.644 3.228 1.00 0.00 H +HETATM 969 H2 HOH A 323 16.943 6.453 2.981 1.00 0.00 H +HETATM 970 O HOH A 324 29.225 19.222 28.367 1.00 0.00 O +HETATM 971 H1 HOH A 324 29.723 20.036 28.283 1.00 0.00 H +HETATM 972 H2 HOH A 324 28.371 19.423 27.986 1.00 0.00 H +HETATM 973 O HOH A 325 30.528 27.325 12.914 1.00 0.00 O +HETATM 974 H1 HOH A 325 29.718 27.542 12.452 1.00 0.00 H +HETATM 975 H2 HOH A 325 30.834 26.520 12.496 1.00 0.00 H +HETATM 976 O HOH A 326 4.141 15.102 17.263 1.00 0.00 O +HETATM 977 H1 HOH A 326 3.545 15.832 17.095 1.00 0.00 H +HETATM 978 H2 HOH A 326 3.708 14.592 17.948 1.00 0.00 H +HETATM 979 O HOH A 327 6.288 0.889 8.528 1.00 0.00 O +HETATM 980 H1 HOH A 327 5.531 0.319 8.662 1.00 0.00 H +HETATM 981 H2 HOH A 327 6.723 0.915 9.380 1.00 0.00 H +HETATM 982 O HOH A 328 19.357 12.249 7.519 1.00 0.00 O +HETATM 983 H1 HOH A 328 20.260 12.373 7.810 1.00 0.00 H +HETATM 984 H2 HOH A 328 18.824 12.580 8.243 1.00 0.00 H +HETATM 985 O HOH A 329 30.741 22.195 17.146 1.00 0.00 O +HETATM 986 H1 HOH A 329 30.649 23.122 16.927 1.00 0.00 H +HETATM 987 H2 HOH A 329 30.484 22.139 18.067 1.00 0.00 H +HETATM 988 O HOH A 330 6.741 20.764 16.854 1.00 0.00 O +HETATM 989 H1 HOH A 330 6.713 19.907 16.429 1.00 0.00 H +HETATM 990 H2 HOH A 330 7.631 20.832 17.199 1.00 0.00 H +HETATM 991 O HOH A 331 6.552 15.166 23.547 1.00 0.00 O +HETATM 992 H1 HOH A 331 6.929 14.604 24.224 1.00 0.00 H +HETATM 993 H2 HOH A 331 5.609 15.142 23.713 1.00 0.00 H +HETATM 994 O HOH A 332 4.199 15.874 24.775 1.00 0.00 O +HETATM 995 H1 HOH A 332 3.597 16.602 24.929 1.00 0.00 H +HETATM 996 H2 HOH A 332 4.513 15.633 25.647 1.00 0.00 H +HETATM 997 O HOH A 333 22.035 7.774 30.255 1.00 0.00 O +HETATM 998 H1 HOH A 333 22.931 7.732 29.921 1.00 0.00 H +HETATM 999 H2 HOH A 333 21.677 6.901 30.093 1.00 0.00 H +HETATM 1000 O HOH A 334 1.549 18.904 23.439 1.00 0.00 O +HETATM 1001 H1 HOH A 334 2.457 18.680 23.239 1.00 0.00 H +HETATM 1002 H2 HOH A 334 1.034 18.424 22.790 1.00 0.00 H +HETATM 1003 O HOH A 335 30.212 3.087 28.759 1.00 0.00 O +HETATM 1004 H1 HOH A 335 29.663 2.482 29.258 1.00 0.00 H +HETATM 1005 H2 HOH A 335 30.795 3.475 29.411 1.00 0.00 H +HETATM 1006 O HOH A 336 6.626 18.002 23.463 1.00 0.00 O +HETATM 1007 H1 HOH A 336 7.495 18.403 23.457 1.00 0.00 H +HETATM 1008 H2 HOH A 336 6.797 17.061 23.504 1.00 0.00 H +HETATM 1009 O HOH A 337 6.319 14.760 13.446 1.00 0.00 O +HETATM 1010 H1 HOH A 337 6.144 15.676 13.663 1.00 0.00 H +HETATM 1011 H2 HOH A 337 6.718 14.792 12.577 1.00 0.00 H +HETATM 1012 O HOH A 338 16.261 26.867 26.381 1.00 0.00 O +HETATM 1013 H1 HOH A 338 16.772 26.855 27.191 1.00 0.00 H +HETATM 1014 H2 HOH A 338 16.189 27.794 26.157 1.00 0.00 H +HETATM 1015 O HOH A 339 3.603 4.793 27.417 1.00 0.00 O +HETATM 1016 H1 HOH A 339 4.506 5.018 27.194 1.00 0.00 H +HETATM 1017 H2 HOH A 339 3.101 5.582 27.213 1.00 0.00 H +HETATM 1018 O HOH A 340 29.709 22.141 22.539 1.00 0.00 O +HETATM 1019 H1 HOH A 340 30.298 21.617 23.081 1.00 0.00 H +HETATM 1020 H2 HOH A 340 28.857 21.713 22.626 1.00 0.00 H +HETATM 1021 O HOH A 341 29.123 12.778 22.730 1.00 0.00 O +HETATM 1022 H1 HOH A 341 29.490 12.239 22.029 1.00 0.00 H +HETATM 1023 H2 HOH A 341 28.562 12.180 23.224 1.00 0.00 H +HETATM 1024 O HOH A 342 22.262 17.006 3.565 1.00 0.00 O +HETATM 1025 H1 HOH A 342 21.663 16.270 3.694 1.00 0.00 H +HETATM 1026 H2 HOH A 342 22.849 16.718 2.865 1.00 0.00 H +HETATM 1027 O HOH A 343 5.663 30.941 11.583 1.00 0.00 O +HETATM 1028 H1 HOH A 343 4.871 31.127 12.088 1.00 0.00 H +HETATM 1029 H2 HOH A 343 5.574 30.022 11.329 1.00 0.00 H +HETATM 1030 O HOH A 344 27.980 26.725 25.143 1.00 0.00 O +HETATM 1031 H1 HOH A 344 27.199 26.923 25.659 1.00 0.00 H +HETATM 1032 H2 HOH A 344 27.650 26.250 24.381 1.00 0.00 H +HETATM 1033 O HOH A 345 11.086 27.001 24.839 1.00 0.00 O +HETATM 1034 H1 HOH A 345 10.763 27.899 24.764 1.00 0.00 H +HETATM 1035 H2 HOH A 345 10.296 26.464 24.885 1.00 0.00 H +HETATM 1036 O HOH A 346 21.369 3.913 23.462 1.00 0.00 O +HETATM 1037 H1 HOH A 346 20.978 3.585 22.653 1.00 0.00 H +HETATM 1038 H2 HOH A 346 22.219 4.262 23.193 1.00 0.00 H +HETATM 1039 O HOH A 347 15.764 7.701 28.077 1.00 0.00 O +HETATM 1040 H1 HOH A 347 16.191 8.204 27.384 1.00 0.00 H +HETATM 1041 H2 HOH A 347 15.609 8.338 28.775 1.00 0.00 H +HETATM 1042 O HOH A 348 15.958 18.110 30.028 1.00 0.00 O +HETATM 1043 H1 HOH A 348 16.622 17.458 30.255 1.00 0.00 H +HETATM 1044 H2 HOH A 348 15.165 17.598 29.868 1.00 0.00 H +HETATM 1045 O HOH A 349 11.967 27.870 16.586 1.00 0.00 O +HETATM 1046 H1 HOH A 349 12.638 28.193 17.187 1.00 0.00 H +HETATM 1047 H2 HOH A 349 12.292 28.102 15.716 1.00 0.00 H +HETATM 1048 O HOH A 350 21.341 6.257 9.993 1.00 0.00 O +HETATM 1049 H1 HOH A 350 21.463 5.411 10.423 1.00 0.00 H +HETATM 1050 H2 HOH A 350 20.631 6.674 10.481 1.00 0.00 H +HETATM 1051 O HOH A 351 18.668 2.414 8.764 1.00 0.00 O +HETATM 1052 H1 HOH A 351 18.132 2.028 8.072 1.00 0.00 H +HETATM 1053 H2 HOH A 351 18.601 3.358 8.620 1.00 0.00 H +HETATM 1054 O HOH A 352 11.220 14.956 1.874 1.00 0.00 O +HETATM 1055 H1 HOH A 352 11.126 14.536 2.729 1.00 0.00 H +HETATM 1056 H2 HOH A 352 12.148 14.856 1.659 1.00 0.00 H +HETATM 1057 O HOH A 353 20.685 5.170 30.423 1.00 0.00 O +HETATM 1058 H1 HOH A 353 20.693 5.340 31.365 1.00 0.00 H +HETATM 1059 H2 HOH A 353 20.380 4.266 30.345 1.00 0.00 H +HETATM 1060 O HOH A 354 6.913 21.872 30.775 1.00 0.00 O +HETATM 1061 H1 HOH A 354 7.719 21.520 31.154 1.00 0.00 H +HETATM 1062 H2 HOH A 354 7.008 21.731 29.834 1.00 0.00 H +HETATM 1063 O HOH A 355 6.279 24.459 17.164 1.00 0.00 O +HETATM 1064 H1 HOH A 355 6.064 25.351 17.435 1.00 0.00 H +HETATM 1065 H2 HOH A 355 6.650 24.557 16.287 1.00 0.00 H +HETATM 1066 O HOH A 356 22.447 19.593 3.086 1.00 0.00 O +HETATM 1067 H1 HOH A 356 22.588 19.955 3.961 1.00 0.00 H +HETATM 1068 H2 HOH A 356 22.221 18.676 3.240 1.00 0.00 H +HETATM 1069 O HOH A 357 6.442 26.526 30.205 1.00 0.00 O +HETATM 1070 H1 HOH A 357 7.307 26.570 29.796 1.00 0.00 H +HETATM 1071 H2 HOH A 357 6.620 26.309 31.120 1.00 0.00 H +HETATM 1072 O HOH A 358 30.878 15.607 13.162 1.00 0.00 O +HETATM 1073 H1 HOH A 358 30.206 15.678 13.840 1.00 0.00 H +HETATM 1074 H2 HOH A 358 31.072 14.671 13.113 1.00 0.00 H +HETATM 1075 O HOH A 359 27.016 15.630 10.702 1.00 0.00 O +HETATM 1076 H1 HOH A 359 27.452 16.233 10.100 1.00 0.00 H +HETATM 1077 H2 HOH A 359 26.138 15.995 10.814 1.00 0.00 H +HETATM 1078 O HOH A 360 0.876 29.868 12.866 1.00 0.00 O +HETATM 1079 H1 HOH A 360 0.493 30.356 13.595 1.00 0.00 H +HETATM 1080 H2 HOH A 360 0.510 28.987 12.948 1.00 0.00 H +HETATM 1081 O HOH A 361 10.126 15.671 23.455 1.00 0.00 O +HETATM 1082 H1 HOH A 361 9.660 16.150 24.140 1.00 0.00 H +HETATM 1083 H2 HOH A 361 11.051 15.859 23.618 1.00 0.00 H +HETATM 1084 O HOH A 362 18.635 15.550 27.663 1.00 0.00 O +HETATM 1085 H1 HOH A 362 19.141 15.046 27.025 1.00 0.00 H +HETATM 1086 H2 HOH A 362 19.156 16.339 27.813 1.00 0.00 H +HETATM 1087 O HOH A 363 12.200 7.995 15.617 1.00 0.00 O +HETATM 1088 H1 HOH A 363 11.963 8.809 15.173 1.00 0.00 H +HETATM 1089 H2 HOH A 363 11.811 7.306 15.078 1.00 0.00 H +HETATM 1090 O HOH A 364 29.821 17.854 11.920 1.00 0.00 O +HETATM 1091 H1 HOH A 364 30.201 18.619 12.353 1.00 0.00 H +HETATM 1092 H2 HOH A 364 30.224 17.105 12.359 1.00 0.00 H +HETATM 1093 O HOH A 365 20.564 29.914 5.492 1.00 0.00 O +HETATM 1094 H1 HOH A 365 19.791 30.115 6.019 1.00 0.00 H +HETATM 1095 H2 HOH A 365 21.278 29.854 6.127 1.00 0.00 H +HETATM 1096 O HOH A 366 11.754 6.893 22.910 1.00 0.00 O +HETATM 1097 H1 HOH A 366 12.618 6.949 22.502 1.00 0.00 H +HETATM 1098 H2 HOH A 366 11.177 6.591 22.209 1.00 0.00 H +HETATM 1099 O HOH A 367 22.185 9.800 8.483 1.00 0.00 O +HETATM 1100 H1 HOH A 367 22.798 9.709 9.213 1.00 0.00 H +HETATM 1101 H2 HOH A 367 22.254 10.719 8.225 1.00 0.00 H +HETATM 1102 O HOH A 368 28.003 19.278 19.739 1.00 0.00 O +HETATM 1103 H1 HOH A 368 27.624 18.461 19.415 1.00 0.00 H +HETATM 1104 H2 HOH A 368 28.946 19.172 19.614 1.00 0.00 H +HETATM 1105 O HOH A 369 25.680 13.064 14.778 1.00 0.00 O +HETATM 1106 H1 HOH A 369 25.538 13.959 15.085 1.00 0.00 H +HETATM 1107 H2 HOH A 369 26.417 13.132 14.171 1.00 0.00 H +HETATM 1108 O HOH A 370 17.449 15.591 23.136 1.00 0.00 O +HETATM 1109 H1 HOH A 370 17.145 14.908 23.734 1.00 0.00 H +HETATM 1110 H2 HOH A 370 17.349 15.208 22.264 1.00 0.00 H +HETATM 1111 O HOH A 371 28.460 28.371 2.688 1.00 0.00 O +HETATM 1112 H1 HOH A 371 28.835 27.494 2.769 1.00 0.00 H +HETATM 1113 H2 HOH A 371 28.876 28.876 3.386 1.00 0.00 H +HETATM 1114 O HOH A 372 24.818 2.650 26.704 1.00 0.00 O +HETATM 1115 H1 HOH A 372 24.715 2.407 27.624 1.00 0.00 H +HETATM 1116 H2 HOH A 372 23.944 2.547 26.328 1.00 0.00 H +HETATM 1117 O HOH A 373 22.967 27.192 8.747 1.00 0.00 O +HETATM 1118 H1 HOH A 373 22.879 27.377 9.682 1.00 0.00 H +HETATM 1119 H2 HOH A 373 23.862 26.864 8.650 1.00 0.00 H +HETATM 1120 O HOH A 374 7.930 25.425 20.605 1.00 0.00 O +HETATM 1121 H1 HOH A 374 8.099 24.602 20.146 1.00 0.00 H +HETATM 1122 H2 HOH A 374 7.966 26.094 19.920 1.00 0.00 H +HETATM 1123 O HOH A 375 8.806 0.979 4.226 1.00 0.00 O +HETATM 1124 H1 HOH A 375 9.084 1.125 5.131 1.00 0.00 H +HETATM 1125 H2 HOH A 375 8.630 1.856 3.885 1.00 0.00 H +HETATM 1126 O HOH A 376 10.949 8.276 17.897 1.00 0.00 O +HETATM 1127 H1 HOH A 376 10.078 8.471 17.552 1.00 0.00 H +HETATM 1128 H2 HOH A 376 11.535 8.393 17.150 1.00 0.00 H +HETATM 1129 O HOH A 377 29.311 22.727 25.657 1.00 0.00 O +HETATM 1130 H1 HOH A 377 28.453 22.720 25.233 1.00 0.00 H +HETATM 1131 H2 HOH A 377 29.934 22.588 24.944 1.00 0.00 H +HETATM 1132 O HOH A 378 9.208 5.916 3.513 1.00 0.00 O +HETATM 1133 H1 HOH A 378 10.014 6.082 4.002 1.00 0.00 H +HETATM 1134 H2 HOH A 378 9.417 6.170 2.614 1.00 0.00 H +HETATM 1135 O HOH A 379 6.687 3.323 7.247 1.00 0.00 O +HETATM 1136 H1 HOH A 379 6.401 2.596 7.800 1.00 0.00 H +HETATM 1137 H2 HOH A 379 7.427 2.970 6.752 1.00 0.00 H +HETATM 1138 O HOH A 380 11.813 17.152 11.038 1.00 0.00 O +HETATM 1139 H1 HOH A 380 10.937 17.516 10.909 1.00 0.00 H +HETATM 1140 H2 HOH A 380 11.971 17.234 11.978 1.00 0.00 H +HETATM 1141 O HOH A 381 5.979 19.036 12.012 1.00 0.00 O +HETATM 1142 H1 HOH A 381 6.823 19.262 12.403 1.00 0.00 H +HETATM 1143 H2 HOH A 381 5.490 19.858 12.004 1.00 0.00 H +HETATM 1144 O HOH A 382 1.569 13.936 15.621 1.00 0.00 O +HETATM 1145 H1 HOH A 382 2.498 13.795 15.436 1.00 0.00 H +HETATM 1146 H2 HOH A 382 1.141 13.866 14.768 1.00 0.00 H +HETATM 1147 O HOH A 383 24.853 15.891 6.508 1.00 0.00 O +HETATM 1148 H1 HOH A 383 24.305 16.593 6.859 1.00 0.00 H +HETATM 1149 H2 HOH A 383 25.084 16.183 5.627 1.00 0.00 H +HETATM 1150 O HOH A 384 17.168 29.823 19.888 1.00 0.00 O +HETATM 1151 H1 HOH A 384 17.770 29.546 20.580 1.00 0.00 H +HETATM 1152 H2 HOH A 384 16.603 29.064 19.745 1.00 0.00 H +HETATM 1153 O HOH A 385 24.763 5.126 25.171 1.00 0.00 O +HETATM 1154 H1 HOH A 385 24.981 4.274 25.548 1.00 0.00 H +HETATM 1155 H2 HOH A 385 24.267 4.919 24.380 1.00 0.00 H +HETATM 1156 O HOH A 386 4.397 16.610 20.406 1.00 0.00 O +HETATM 1157 H1 HOH A 386 4.643 17.276 19.764 1.00 0.00 H +HETATM 1158 H2 HOH A 386 5.206 16.125 20.569 1.00 0.00 H +HETATM 1159 O HOH A 387 14.644 7.600 16.903 1.00 0.00 O +HETATM 1160 H1 HOH A 387 13.829 7.815 16.448 1.00 0.00 H +HETATM 1161 H2 HOH A 387 14.618 6.649 17.004 1.00 0.00 H +HETATM 1162 O HOH A 388 30.055 18.189 17.199 1.00 0.00 O +HETATM 1163 H1 HOH A 388 30.289 18.451 18.090 1.00 0.00 H +HETATM 1164 H2 HOH A 388 30.530 17.370 17.057 1.00 0.00 H +HETATM 1165 O HOH A 389 5.889 23.684 2.049 1.00 0.00 O +HETATM 1166 H1 HOH A 389 6.237 23.063 1.409 1.00 0.00 H +HETATM 1167 H2 HOH A 389 6.479 24.437 1.997 1.00 0.00 H +HETATM 1168 O HOH A 390 9.268 28.753 27.364 1.00 0.00 O +HETATM 1169 H1 HOH A 390 9.710 29.270 26.691 1.00 0.00 H +HETATM 1170 H2 HOH A 390 8.377 29.103 27.390 1.00 0.00 H +HETATM 1171 O HOH A 391 28.718 29.346 0.225 1.00 0.00 O +HETATM 1172 H1 HOH A 391 28.674 29.076 1.142 1.00 0.00 H +HETATM 1173 H2 HOH A 391 28.065 28.804 -0.217 1.00 0.00 H +HETATM 1174 O HOH A 392 5.198 28.934 15.618 1.00 0.00 O +HETATM 1175 H1 HOH A 392 5.875 29.330 15.069 1.00 0.00 H +HETATM 1176 H2 HOH A 392 4.820 29.669 16.101 1.00 0.00 H +HETATM 1177 O HOH A 393 25.668 11.649 19.068 1.00 0.00 O +HETATM 1178 H1 HOH A 393 25.627 11.481 18.127 1.00 0.00 H +HETATM 1179 H2 HOH A 393 24.886 12.170 19.253 1.00 0.00 H +HETATM 1180 O HOH A 394 21.088 8.480 20.793 1.00 0.00 O +HETATM 1181 H1 HOH A 394 21.597 8.554 21.601 1.00 0.00 H +HETATM 1182 H2 HOH A 394 21.744 8.357 20.107 1.00 0.00 H +HETATM 1183 O HOH A 395 2.724 1.851 9.875 1.00 0.00 O +HETATM 1184 H1 HOH A 395 3.226 1.281 9.293 1.00 0.00 H +HETATM 1185 H2 HOH A 395 1.842 1.858 9.502 1.00 0.00 H +HETATM 1186 O HOH A 396 26.058 10.914 16.392 1.00 0.00 O +HETATM 1187 H1 HOH A 396 26.908 10.567 16.120 1.00 0.00 H +HETATM 1188 H2 HOH A 396 25.918 11.676 15.830 1.00 0.00 H +HETATM 1189 O HOH A 397 12.753 22.741 23.040 1.00 0.00 O +HETATM 1190 H1 HOH A 397 11.836 22.933 22.846 1.00 0.00 H +HETATM 1191 H2 HOH A 397 13.203 23.577 22.923 1.00 0.00 H +HETATM 1192 O HOH A 398 15.802 4.532 10.596 1.00 0.00 O +HETATM 1193 H1 HOH A 398 16.446 5.181 10.313 1.00 0.00 H +HETATM 1194 H2 HOH A 398 15.043 5.049 10.866 1.00 0.00 H +HETATM 1195 O HOH A 399 21.773 10.924 16.299 1.00 0.00 O +HETATM 1196 H1 HOH A 399 21.203 10.236 15.957 1.00 0.00 H +HETATM 1197 H2 HOH A 399 21.889 11.527 15.565 1.00 0.00 H +HETATM 1198 O HOH A 400 4.257 15.393 5.321 1.00 0.00 O +HETATM 1199 H1 HOH A 400 3.760 14.800 4.758 1.00 0.00 H +HETATM 1200 H2 HOH A 400 4.727 14.816 5.923 1.00 0.00 H +HETATM 1201 O HOH A 401 13.255 22.513 11.368 1.00 0.00 O +HETATM 1202 H1 HOH A 401 12.920 21.947 10.672 1.00 0.00 H +HETATM 1203 H2 HOH A 401 13.941 23.031 10.947 1.00 0.00 H +HETATM 1204 O HOH A 402 11.158 15.030 9.238 1.00 0.00 O +HETATM 1205 H1 HOH A 402 11.324 15.696 9.906 1.00 0.00 H +HETATM 1206 H2 HOH A 402 12.020 14.841 8.868 1.00 0.00 H +HETATM 1207 O HOH A 403 2.257 2.350 18.802 1.00 0.00 O +HETATM 1208 H1 HOH A 403 1.590 1.863 19.286 1.00 0.00 H +HETATM 1209 H2 HOH A 403 3.049 2.263 19.333 1.00 0.00 H +HETATM 1210 O HOH A 404 10.282 3.056 15.568 1.00 0.00 O +HETATM 1211 H1 HOH A 404 9.590 2.401 15.665 1.00 0.00 H +HETATM 1212 H2 HOH A 404 9.815 3.873 15.393 1.00 0.00 H +HETATM 1213 O HOH A 405 19.196 31.035 22.738 1.00 0.00 O +HETATM 1214 H1 HOH A 405 18.693 30.232 22.606 1.00 0.00 H +HETATM 1215 H2 HOH A 405 20.111 30.760 22.669 1.00 0.00 H +HETATM 1216 O HOH A 406 27.676 2.512 22.925 1.00 0.00 O +HETATM 1217 H1 HOH A 406 27.428 2.254 23.813 1.00 0.00 H +HETATM 1218 H2 HOH A 406 28.223 3.288 23.044 1.00 0.00 H +HETATM 1219 O HOH A 407 12.360 17.716 18.446 1.00 0.00 O +HETATM 1220 H1 HOH A 407 12.444 18.004 17.538 1.00 0.00 H +HETATM 1221 H2 HOH A 407 13.206 17.317 18.650 1.00 0.00 H +HETATM 1222 O HOH A 408 23.562 13.245 19.814 1.00 0.00 O +HETATM 1223 H1 HOH A 408 23.268 13.337 20.720 1.00 0.00 H +HETATM 1224 H2 HOH A 408 22.818 12.848 19.360 1.00 0.00 H +HETATM 1225 O HOH A 409 17.443 29.371 16.404 1.00 0.00 O +HETATM 1226 H1 HOH A 409 17.761 29.329 17.305 1.00 0.00 H +HETATM 1227 H2 HOH A 409 17.136 30.272 16.299 1.00 0.00 H +HETATM 1228 O HOH A 410 19.534 18.278 27.761 1.00 0.00 O +HETATM 1229 H1 HOH A 410 19.917 18.048 28.607 1.00 0.00 H +HETATM 1230 H2 HOH A 410 18.763 18.801 27.981 1.00 0.00 H +HETATM 1231 O HOH A 411 27.739 24.124 3.488 1.00 0.00 O +HETATM 1232 H1 HOH A 411 27.843 23.362 2.917 1.00 0.00 H +HETATM 1233 H2 HOH A 411 28.398 24.746 3.181 1.00 0.00 H +HETATM 1234 O HOH A 412 23.907 16.956 26.733 1.00 0.00 O +HETATM 1235 H1 HOH A 412 23.236 17.484 26.301 1.00 0.00 H +HETATM 1236 H2 HOH A 412 24.369 17.572 27.301 1.00 0.00 H +HETATM 1237 O HOH A 413 15.122 24.031 9.987 1.00 0.00 O +HETATM 1238 H1 HOH A 413 14.966 24.872 10.418 1.00 0.00 H +HETATM 1239 H2 HOH A 413 15.918 24.169 9.474 1.00 0.00 H +HETATM 1240 O HOH A 414 18.427 27.609 11.606 1.00 0.00 O +HETATM 1241 H1 HOH A 414 17.827 28.323 11.821 1.00 0.00 H +HETATM 1242 H2 HOH A 414 18.895 27.914 10.828 1.00 0.00 H +HETATM 1243 O HOH A 415 21.013 16.462 19.779 1.00 0.00 O +HETATM 1244 H1 HOH A 415 20.125 16.821 19.763 1.00 0.00 H +HETATM 1245 H2 HOH A 415 21.544 17.117 19.325 1.00 0.00 H +HETATM 1246 O HOH A 416 6.314 3.828 1.419 1.00 0.00 O +HETATM 1247 H1 HOH A 416 6.309 4.604 0.859 1.00 0.00 H +HETATM 1248 H2 HOH A 416 6.125 3.102 0.825 1.00 0.00 H +HETATM 1249 O HOH A 417 16.522 20.657 23.895 1.00 0.00 O +HETATM 1250 H1 HOH A 417 16.477 19.702 23.953 1.00 0.00 H +HETATM 1251 H2 HOH A 417 15.710 20.910 23.457 1.00 0.00 H +HETATM 1252 O HOH A 418 1.209 5.845 21.447 1.00 0.00 O +HETATM 1253 H1 HOH A 418 1.202 6.800 21.512 1.00 0.00 H +HETATM 1254 H2 HOH A 418 2.068 5.588 21.781 1.00 0.00 H +HETATM 1255 O HOH A 419 27.178 13.577 1.320 1.00 0.00 O +HETATM 1256 H1 HOH A 419 26.376 13.156 1.631 1.00 0.00 H +HETATM 1257 H2 HOH A 419 27.628 12.897 0.820 1.00 0.00 H +HETATM 1258 O HOH A 420 25.776 15.416 25.577 1.00 0.00 O +HETATM 1259 H1 HOH A 420 25.385 14.549 25.689 1.00 0.00 H +HETATM 1260 H2 HOH A 420 25.173 16.010 26.023 1.00 0.00 H +HETATM 1261 O HOH A 421 11.651 18.604 22.941 1.00 0.00 O +HETATM 1262 H1 HOH A 421 11.759 18.858 22.024 1.00 0.00 H +HETATM 1263 H2 HOH A 421 12.189 17.817 23.037 1.00 0.00 H +HETATM 1264 O HOH A 422 0.247 25.932 29.049 1.00 0.00 O +HETATM 1265 H1 HOH A 422 -0.218 25.847 28.217 1.00 0.00 H +HETATM 1266 H2 HOH A 422 0.252 26.873 29.227 1.00 0.00 H +HETATM 1267 O HOH A 423 17.903 26.636 3.610 1.00 0.00 O +HETATM 1268 H1 HOH A 423 18.759 26.841 3.986 1.00 0.00 H +HETATM 1269 H2 HOH A 423 17.975 25.723 3.332 1.00 0.00 H +HETATM 1270 O HOH A 424 27.143 9.005 27.317 1.00 0.00 O +HETATM 1271 H1 HOH A 424 27.448 8.270 27.849 1.00 0.00 H +HETATM 1272 H2 HOH A 424 26.854 8.604 26.497 1.00 0.00 H +HETATM 1273 O HOH A 425 25.358 3.638 13.348 1.00 0.00 O +HETATM 1274 H1 HOH A 425 24.965 3.580 12.478 1.00 0.00 H +HETATM 1275 H2 HOH A 425 26.165 4.134 13.214 1.00 0.00 H +HETATM 1276 O HOH A 426 3.263 14.559 0.886 1.00 0.00 O +HETATM 1277 H1 HOH A 426 2.709 13.994 0.348 1.00 0.00 H +HETATM 1278 H2 HOH A 426 4.129 14.499 0.484 1.00 0.00 H +HETATM 1279 O HOH A 427 17.649 5.949 20.153 1.00 0.00 O +HETATM 1280 H1 HOH A 427 17.877 6.774 20.583 1.00 0.00 H +HETATM 1281 H2 HOH A 427 17.917 6.072 19.242 1.00 0.00 H +HETATM 1282 O HOH A 428 24.138 4.984 0.847 1.00 0.00 O +HETATM 1283 H1 HOH A 428 23.208 4.863 1.038 1.00 0.00 H +HETATM 1284 H2 HOH A 428 24.577 4.829 1.683 1.00 0.00 H +HETATM 1285 O HOH A 429 18.526 14.297 5.553 1.00 0.00 O +HETATM 1286 H1 HOH A 429 17.628 14.595 5.409 1.00 0.00 H +HETATM 1287 H2 HOH A 429 18.438 13.552 6.148 1.00 0.00 H +HETATM 1288 O HOH A 430 15.809 9.999 1.538 1.00 0.00 O +HETATM 1289 H1 HOH A 430 15.437 10.832 1.831 1.00 0.00 H +HETATM 1290 H2 HOH A 430 16.374 9.722 2.259 1.00 0.00 H +HETATM 1291 O HOH A 431 5.723 11.599 2.033 1.00 0.00 O +HETATM 1292 H1 HOH A 431 5.806 11.196 2.897 1.00 0.00 H +HETATM 1293 H2 HOH A 431 4.923 11.221 1.667 1.00 0.00 H +HETATM 1294 O HOH A 432 4.757 12.036 26.670 1.00 0.00 O +HETATM 1295 H1 HOH A 432 3.973 11.579 26.367 1.00 0.00 H +HETATM 1296 H2 HOH A 432 5.483 11.570 26.255 1.00 0.00 H +HETATM 1297 O HOH A 433 30.420 17.307 26.883 1.00 0.00 O +HETATM 1298 H1 HOH A 433 29.705 17.039 26.306 1.00 0.00 H +HETATM 1299 H2 HOH A 433 30.048 18.011 27.415 1.00 0.00 H +HETATM 1300 O HOH A 434 16.907 22.714 6.869 1.00 0.00 O +HETATM 1301 H1 HOH A 434 16.153 22.790 6.284 1.00 0.00 H +HETATM 1302 H2 HOH A 434 17.653 22.584 6.282 1.00 0.00 H +HETATM 1303 O HOH A 435 21.441 11.981 18.677 1.00 0.00 O +HETATM 1304 H1 HOH A 435 21.530 11.487 17.863 1.00 0.00 H +HETATM 1305 H2 HOH A 435 21.244 12.875 18.396 1.00 0.00 H +HETATM 1306 O HOH A 436 19.592 10.738 20.242 1.00 0.00 O +HETATM 1307 H1 HOH A 436 20.158 11.294 19.707 1.00 0.00 H +HETATM 1308 H2 HOH A 436 20.132 9.976 20.450 1.00 0.00 H +HETATM 1309 O HOH A 437 13.412 25.947 2.778 1.00 0.00 O +HETATM 1310 H1 HOH A 437 13.198 26.521 3.513 1.00 0.00 H +HETATM 1311 H2 HOH A 437 13.022 25.104 3.011 1.00 0.00 H +HETATM 1312 O HOH A 438 17.907 3.140 27.049 1.00 0.00 O +HETATM 1313 H1 HOH A 438 17.486 3.846 27.540 1.00 0.00 H +HETATM 1314 H2 HOH A 438 18.377 3.585 26.343 1.00 0.00 H +HETATM 1315 O HOH A 439 26.802 -0.121 19.237 1.00 0.00 O +HETATM 1316 H1 HOH A 439 27.273 0.131 20.032 1.00 0.00 H +HETATM 1317 H2 HOH A 439 26.745 0.686 18.726 1.00 0.00 H +HETATM 1318 O HOH A 440 3.099 19.752 18.236 1.00 0.00 O +HETATM 1319 H1 HOH A 440 2.553 20.143 18.918 1.00 0.00 H +HETATM 1320 H2 HOH A 440 3.221 20.453 17.595 1.00 0.00 H +HETATM 1321 O HOH A 441 8.825 26.338 28.857 1.00 0.00 O +HETATM 1322 H1 HOH A 441 8.885 27.151 28.355 1.00 0.00 H +HETATM 1323 H2 HOH A 441 8.941 25.646 28.207 1.00 0.00 H +HETATM 1324 O HOH A 442 22.207 30.683 14.741 1.00 0.00 O +HETATM 1325 H1 HOH A 442 21.826 29.873 15.080 1.00 0.00 H +HETATM 1326 H2 HOH A 442 21.842 30.768 13.860 1.00 0.00 H +HETATM 1327 O HOH A 443 24.228 30.589 11.074 1.00 0.00 O +HETATM 1328 H1 HOH A 443 24.599 30.437 11.944 1.00 0.00 H +HETATM 1329 H2 HOH A 443 23.475 30.000 11.028 1.00 0.00 H +HETATM 1330 O HOH A 444 27.015 27.471 29.933 1.00 0.00 O +HETATM 1331 H1 HOH A 444 27.291 26.657 29.513 1.00 0.00 H +HETATM 1332 H2 HOH A 444 26.502 27.925 29.265 1.00 0.00 H +HETATM 1333 O HOH A 445 15.590 16.995 8.452 1.00 0.00 O +HETATM 1334 H1 HOH A 445 16.081 17.504 7.808 1.00 0.00 H +HETATM 1335 H2 HOH A 445 15.024 17.636 8.884 1.00 0.00 H +HETATM 1336 O HOH A 446 5.110 6.061 24.345 1.00 0.00 O +HETATM 1337 H1 HOH A 446 5.431 5.700 25.171 1.00 0.00 H +HETATM 1338 H2 HOH A 446 4.424 6.677 24.603 1.00 0.00 H +HETATM 1339 O HOH A 447 24.652 15.372 18.517 1.00 0.00 O +HETATM 1340 H1 HOH A 447 24.848 14.924 17.693 1.00 0.00 H +HETATM 1341 H2 HOH A 447 24.396 14.671 19.116 1.00 0.00 H +HETATM 1342 O HOH A 448 14.201 1.360 17.495 1.00 0.00 O +HETATM 1343 H1 HOH A 448 14.581 1.432 18.370 1.00 0.00 H +HETATM 1344 H2 HOH A 448 13.505 2.017 17.481 1.00 0.00 H +HETATM 1345 O HOH A 449 11.775 21.744 15.139 1.00 0.00 O +HETATM 1346 H1 HOH A 449 11.684 22.280 14.351 1.00 0.00 H +HETATM 1347 H2 HOH A 449 12.379 22.236 15.695 1.00 0.00 H +HETATM 1348 O HOH A 450 29.336 21.782 6.477 1.00 0.00 O +HETATM 1349 H1 HOH A 450 29.766 21.695 7.328 1.00 0.00 H +HETATM 1350 H2 HOH A 450 30.055 21.798 5.845 1.00 0.00 H +HETATM 1351 O HOH A 451 27.708 6.036 3.540 1.00 0.00 O +HETATM 1352 H1 HOH A 451 28.649 6.182 3.446 1.00 0.00 H +HETATM 1353 H2 HOH A 451 27.316 6.897 3.396 1.00 0.00 H +HETATM 1354 O HOH A 452 0.411 9.465 26.177 1.00 0.00 O +HETATM 1355 H1 HOH A 452 0.476 8.774 26.836 1.00 0.00 H +HETATM 1356 H2 HOH A 452 -0.219 10.086 26.542 1.00 0.00 H +HETATM 1357 O HOH A 453 1.640 25.912 3.070 1.00 0.00 O +HETATM 1358 H1 HOH A 453 2.265 25.210 2.887 1.00 0.00 H +HETATM 1359 H2 HOH A 453 1.809 26.567 2.393 1.00 0.00 H +HETATM 1360 O HOH A 454 0.364 18.052 2.409 1.00 0.00 O +HETATM 1361 H1 HOH A 454 1.103 18.243 2.986 1.00 0.00 H +HETATM 1362 H2 HOH A 454 0.360 18.771 1.777 1.00 0.00 H +HETATM 1363 O HOH A 455 21.115 6.662 4.317 1.00 0.00 O +HETATM 1364 H1 HOH A 455 21.340 6.406 5.212 1.00 0.00 H +HETATM 1365 H2 HOH A 455 21.836 7.228 4.041 1.00 0.00 H +HETATM 1366 O HOH A 456 6.537 19.431 5.384 1.00 0.00 O +HETATM 1367 H1 HOH A 456 6.091 19.520 6.227 1.00 0.00 H +HETATM 1368 H2 HOH A 456 6.040 18.758 4.919 1.00 0.00 H +HETATM 1369 O HOH A 457 10.961 2.510 1.749 1.00 0.00 O +HETATM 1370 H1 HOH A 457 11.522 3.282 1.823 1.00 0.00 H +HETATM 1371 H2 HOH A 457 10.229 2.688 2.340 1.00 0.00 H +HETATM 1372 O HOH A 458 30.011 6.801 9.986 1.00 0.00 O +HETATM 1373 H1 HOH A 458 29.851 7.589 9.466 1.00 0.00 H +HETATM 1374 H2 HOH A 458 30.699 7.055 10.601 1.00 0.00 H +HETATM 1375 O HOH A 459 16.595 9.046 12.274 1.00 0.00 O +HETATM 1376 H1 HOH A 459 16.329 9.597 13.010 1.00 0.00 H +HETATM 1377 H2 HOH A 459 17.029 8.296 12.681 1.00 0.00 H +HETATM 1378 O HOH A 460 24.495 6.577 16.387 1.00 0.00 O +HETATM 1379 H1 HOH A 460 25.364 6.567 16.789 1.00 0.00 H +HETATM 1380 H2 HOH A 460 24.190 7.477 16.497 1.00 0.00 H +HETATM 1381 O HOH A 461 11.678 14.279 12.623 1.00 0.00 O +HETATM 1382 H1 HOH A 461 12.585 13.974 12.592 1.00 0.00 H +HETATM 1383 H2 HOH A 461 11.738 15.225 12.492 1.00 0.00 H +HETATM 1384 O HOH A 462 22.563 2.302 16.525 1.00 0.00 O +HETATM 1385 H1 HOH A 462 23.026 3.025 16.104 1.00 0.00 H +HETATM 1386 H2 HOH A 462 22.390 1.682 15.817 1.00 0.00 H +HETATM 1387 O HOH A 463 0.622 12.940 13.140 1.00 0.00 O +HETATM 1388 H1 HOH A 463 0.773 12.018 13.350 1.00 0.00 H +HETATM 1389 H2 HOH A 463 0.606 12.969 12.183 1.00 0.00 H +HETATM 1390 O HOH A 464 15.989 22.160 2.259 1.00 0.00 O +HETATM 1391 H1 HOH A 464 15.322 21.533 1.980 1.00 0.00 H +HETATM 1392 H2 HOH A 464 16.223 22.633 1.460 1.00 0.00 H +HETATM 1393 O HOH A 465 13.614 29.392 18.275 1.00 0.00 O +HETATM 1394 H1 HOH A 465 13.930 30.279 18.104 1.00 0.00 H +HETATM 1395 H2 HOH A 465 14.312 28.982 18.786 1.00 0.00 H +HETATM 1396 O HOH A 466 29.097 8.773 19.735 1.00 0.00 O +HETATM 1397 H1 HOH A 466 29.358 8.521 18.850 1.00 0.00 H +HETATM 1398 H2 HOH A 466 28.144 8.677 19.741 1.00 0.00 H +HETATM 1399 O HOH A 467 16.803 9.250 26.133 1.00 0.00 O +HETATM 1400 H1 HOH A 467 17.322 8.739 25.513 1.00 0.00 H +HETATM 1401 H2 HOH A 467 17.306 10.054 26.262 1.00 0.00 H +HETATM 1402 O HOH A 468 16.896 5.268 28.316 1.00 0.00 O +HETATM 1403 H1 HOH A 468 16.610 5.058 29.205 1.00 0.00 H +HETATM 1404 H2 HOH A 468 16.474 6.105 28.119 1.00 0.00 H +HETATM 1405 O HOH A 469 9.274 11.157 28.302 1.00 0.00 O +HETATM 1406 H1 HOH A 469 9.505 11.884 28.881 1.00 0.00 H +HETATM 1407 H2 HOH A 469 8.384 10.918 28.561 1.00 0.00 H +HETATM 1408 O HOH A 470 26.904 22.784 24.345 1.00 0.00 O +HETATM 1409 H1 HOH A 470 26.482 22.536 25.168 1.00 0.00 H +HETATM 1410 H2 HOH A 470 26.288 22.506 23.667 1.00 0.00 H +HETATM 1411 O HOH A 471 17.506 2.601 17.628 1.00 0.00 O +HETATM 1412 H1 HOH A 471 18.026 3.217 17.112 1.00 0.00 H +HETATM 1413 H2 HOH A 471 17.160 1.982 16.985 1.00 0.00 H +HETATM 1414 O HOH A 472 7.903 6.508 23.672 1.00 0.00 O +HETATM 1415 H1 HOH A 472 8.288 5.700 24.010 1.00 0.00 H +HETATM 1416 H2 HOH A 472 6.970 6.311 23.583 1.00 0.00 H +HETATM 1417 O HOH A 473 21.761 20.964 29.431 1.00 0.00 O +HETATM 1418 H1 HOH A 473 21.613 21.888 29.636 1.00 0.00 H +HETATM 1419 H2 HOH A 473 21.215 20.489 30.058 1.00 0.00 H +HETATM 1420 O HOH A 474 17.259 12.962 2.855 1.00 0.00 O +HETATM 1421 H1 HOH A 474 16.959 13.656 3.443 1.00 0.00 H +HETATM 1422 H2 HOH A 474 16.461 12.498 2.604 1.00 0.00 H +HETATM 1423 O HOH A 475 27.410 20.537 22.104 1.00 0.00 O +HETATM 1424 H1 HOH A 475 26.490 20.673 21.878 1.00 0.00 H +HETATM 1425 H2 HOH A 475 27.766 20.038 21.369 1.00 0.00 H +HETATM 1426 O HOH A 476 22.227 2.622 25.652 1.00 0.00 O +HETATM 1427 H1 HOH A 476 21.577 2.888 26.303 1.00 0.00 H +HETATM 1428 H2 HOH A 476 21.937 3.038 24.840 1.00 0.00 H +HETATM 1429 O HOH A 477 23.923 0.253 22.603 1.00 0.00 O +HETATM 1430 H1 HOH A 477 24.495 0.938 22.255 1.00 0.00 H +HETATM 1431 H2 HOH A 477 24.397 -0.562 22.439 1.00 0.00 H +HETATM 1432 O HOH A 478 9.710 10.091 12.127 1.00 0.00 O +HETATM 1433 H1 HOH A 478 9.608 10.629 11.342 1.00 0.00 H +HETATM 1434 H2 HOH A 478 10.253 9.355 11.844 1.00 0.00 H +HETATM 1435 O HOH A 479 16.100 18.679 20.839 1.00 0.00 O +HETATM 1436 H1 HOH A 479 15.426 18.002 20.776 1.00 0.00 H +HETATM 1437 H2 HOH A 479 16.296 18.736 21.774 1.00 0.00 H +HETATM 1438 O HOH A 480 10.465 29.593 24.727 1.00 0.00 O +HETATM 1439 H1 HOH A 480 10.171 30.082 23.959 1.00 0.00 H +HETATM 1440 H2 HOH A 480 11.076 30.184 25.168 1.00 0.00 H +HETATM 1441 O HOH A 481 26.943 19.654 26.817 1.00 0.00 O +HETATM 1442 H1 HOH A 481 27.035 19.309 25.929 1.00 0.00 H +HETATM 1443 H2 HOH A 481 26.401 20.437 26.715 1.00 0.00 H +HETATM 1444 O HOH A 482 26.827 23.224 13.005 1.00 0.00 O +HETATM 1445 H1 HOH A 482 26.076 23.065 12.433 1.00 0.00 H +HETATM 1446 H2 HOH A 482 27.157 22.350 13.215 1.00 0.00 H +HETATM 1447 O HOH A 483 6.311 25.796 8.294 1.00 0.00 O +HETATM 1448 H1 HOH A 483 5.362 25.852 8.410 1.00 0.00 H +HETATM 1449 H2 HOH A 483 6.426 25.522 7.384 1.00 0.00 H +HETATM 1450 O HOH A 484 29.880 24.901 22.359 1.00 0.00 O +HETATM 1451 H1 HOH A 484 28.973 25.172 22.503 1.00 0.00 H +HETATM 1452 H2 HOH A 484 29.840 23.946 22.311 1.00 0.00 H +HETATM 1453 O HOH A 485 11.872 30.178 12.545 1.00 0.00 O +HETATM 1454 H1 HOH A 485 11.572 31.067 12.734 1.00 0.00 H +HETATM 1455 H2 HOH A 485 11.111 29.745 12.156 1.00 0.00 H +HETATM 1456 O HOH A 486 2.467 6.598 12.992 1.00 0.00 O +HETATM 1457 H1 HOH A 486 3.202 6.782 13.577 1.00 0.00 H +HETATM 1458 H2 HOH A 486 2.771 5.873 12.445 1.00 0.00 H +HETATM 1459 O HOH A 487 22.727 0.127 25.076 1.00 0.00 O +HETATM 1460 H1 HOH A 487 23.067 0.143 24.182 1.00 0.00 H +HETATM 1461 H2 HOH A 487 22.539 1.044 25.278 1.00 0.00 H +HETATM 1462 O HOH A 488 15.359 16.954 15.271 1.00 0.00 O +HETATM 1463 H1 HOH A 488 16.199 17.133 14.848 1.00 0.00 H +HETATM 1464 H2 HOH A 488 14.780 17.650 14.959 1.00 0.00 H +HETATM 1465 O HOH A 489 6.195 18.893 28.132 1.00 0.00 O +HETATM 1466 H1 HOH A 489 5.316 19.140 27.847 1.00 0.00 H +HETATM 1467 H2 HOH A 489 6.697 19.707 28.096 1.00 0.00 H +HETATM 1468 O HOH A 490 4.835 2.130 3.183 1.00 0.00 O +HETATM 1469 H1 HOH A 490 5.115 2.911 2.706 1.00 0.00 H +HETATM 1470 H2 HOH A 490 5.648 1.659 3.370 1.00 0.00 H +HETATM 1471 O HOH A 491 14.694 12.408 2.158 1.00 0.00 O +HETATM 1472 H1 HOH A 491 14.578 12.582 3.092 1.00 0.00 H +HETATM 1473 H2 HOH A 491 13.809 12.444 1.796 1.00 0.00 H +HETATM 1474 O HOH A 492 3.454 12.403 21.280 1.00 0.00 O +HETATM 1475 H1 HOH A 492 3.081 12.953 21.969 1.00 0.00 H +HETATM 1476 H2 HOH A 492 4.305 12.131 21.624 1.00 0.00 H +HETATM 1477 O HOH A 493 13.467 5.647 6.639 1.00 0.00 O +HETATM 1478 H1 HOH A 493 12.632 5.421 7.049 1.00 0.00 H +HETATM 1479 H2 HOH A 493 13.637 6.546 6.920 1.00 0.00 H +HETATM 1480 O HOH A 494 12.194 4.783 28.266 1.00 0.00 O +HETATM 1481 H1 HOH A 494 12.759 4.685 29.032 1.00 0.00 H +HETATM 1482 H2 HOH A 494 12.576 5.512 27.777 1.00 0.00 H +HETATM 1483 O HOH A 495 16.178 5.078 0.171 1.00 0.00 O +HETATM 1484 H1 HOH A 495 16.168 5.473 1.042 1.00 0.00 H +HETATM 1485 H2 HOH A 495 16.625 4.240 0.292 1.00 0.00 H +HETATM 1486 O HOH A 496 23.535 4.302 15.274 1.00 0.00 O +HETATM 1487 H1 HOH A 496 23.910 5.090 15.667 1.00 0.00 H +HETATM 1488 H2 HOH A 496 24.210 3.988 14.673 1.00 0.00 H +HETATM 1489 O HOH A 497 14.922 26.703 7.040 1.00 0.00 O +HETATM 1490 H1 HOH A 497 15.612 27.199 6.601 1.00 0.00 H +HETATM 1491 H2 HOH A 497 14.847 27.108 7.904 1.00 0.00 H +HETATM 1492 O HOH A 498 5.592 1.558 30.723 1.00 0.00 O +HETATM 1493 H1 HOH A 498 5.519 0.693 31.127 1.00 0.00 H +HETATM 1494 H2 HOH A 498 6.269 1.454 30.055 1.00 0.00 H +HETATM 1495 O HOH A 499 14.223 30.444 11.028 1.00 0.00 O +HETATM 1496 H1 HOH A 499 13.507 30.365 11.659 1.00 0.00 H +HETATM 1497 H2 HOH A 499 15.007 30.211 11.524 1.00 0.00 H +HETATM 1498 O HOH A 500 26.490 16.785 22.952 1.00 0.00 O +HETATM 1499 H1 HOH A 500 26.100 16.159 23.562 1.00 0.00 H +HETATM 1500 H2 HOH A 500 27.307 16.371 22.673 1.00 0.00 H +HETATM 1501 O HOH A 501 2.903 20.549 13.983 1.00 0.00 O +HETATM 1502 H1 HOH A 501 3.421 21.004 13.319 1.00 0.00 H +HETATM 1503 H2 HOH A 501 2.684 21.227 14.622 1.00 0.00 H +HETATM 1504 O HOH A 502 8.025 27.436 18.670 1.00 0.00 O +HETATM 1505 H1 HOH A 502 8.082 28.315 19.045 1.00 0.00 H +HETATM 1506 H2 HOH A 502 7.108 27.346 18.410 1.00 0.00 H +HETATM 1507 O HOH A 503 17.797 16.943 13.813 1.00 0.00 O +HETATM 1508 H1 HOH A 503 18.435 16.229 13.814 1.00 0.00 H +HETATM 1509 H2 HOH A 503 18.268 17.685 14.194 1.00 0.00 H +HETATM 1510 O HOH A 504 1.627 24.594 23.619 1.00 0.00 O +HETATM 1511 H1 HOH A 504 0.706 24.772 23.429 1.00 0.00 H +HETATM 1512 H2 HOH A 504 1.637 24.338 24.541 1.00 0.00 H +HETATM 1513 O HOH A 505 21.788 27.724 27.359 1.00 0.00 O +HETATM 1514 H1 HOH A 505 22.442 27.167 26.935 1.00 0.00 H +HETATM 1515 H2 HOH A 505 22.275 28.501 27.632 1.00 0.00 H +HETATM 1516 O HOH A 506 17.095 23.883 19.082 1.00 0.00 O +HETATM 1517 H1 HOH A 506 16.362 23.625 19.640 1.00 0.00 H +HETATM 1518 H2 HOH A 506 17.377 24.728 19.431 1.00 0.00 H +HETATM 1519 O HOH A 507 7.573 1.308 28.999 1.00 0.00 O +HETATM 1520 H1 HOH A 507 7.774 1.906 28.280 1.00 0.00 H +HETATM 1521 H2 HOH A 507 8.368 1.296 29.531 1.00 0.00 H +HETATM 1522 O HOH A 508 4.228 6.765 14.972 1.00 0.00 O +HETATM 1523 H1 HOH A 508 4.044 6.647 15.904 1.00 0.00 H +HETATM 1524 H2 HOH A 508 4.761 7.559 14.930 1.00 0.00 H +HETATM 1525 O HOH A 509 22.261 16.287 22.406 1.00 0.00 O +HETATM 1526 H1 HOH A 509 22.799 17.045 22.635 1.00 0.00 H +HETATM 1527 H2 HOH A 509 22.070 16.401 21.475 1.00 0.00 H +HETATM 1528 O HOH A 510 18.753 1.390 19.705 1.00 0.00 O +HETATM 1529 H1 HOH A 510 18.325 1.967 19.072 1.00 0.00 H +HETATM 1530 H2 HOH A 510 18.234 0.586 19.685 1.00 0.00 H +HETATM 1531 O HOH A 511 12.503 26.411 27.044 1.00 0.00 O +HETATM 1532 H1 HOH A 511 13.026 27.191 27.231 1.00 0.00 H +HETATM 1533 H2 HOH A 511 12.024 26.629 26.245 1.00 0.00 H +HETATM 1534 O HOH A 512 14.197 28.225 9.255 1.00 0.00 O +HETATM 1535 H1 HOH A 512 14.143 27.600 9.978 1.00 0.00 H +HETATM 1536 H2 HOH A 512 14.232 29.082 9.679 1.00 0.00 H +HETATM 1537 O HOH A 513 19.324 7.342 11.323 1.00 0.00 O +HETATM 1538 H1 HOH A 513 19.672 8.221 11.475 1.00 0.00 H +HETATM 1539 H2 HOH A 513 19.001 7.062 12.180 1.00 0.00 H +HETATM 1540 O HOH A 514 24.802 17.774 13.731 1.00 0.00 O +HETATM 1541 H1 HOH A 514 25.631 18.080 13.362 1.00 0.00 H +HETATM 1542 H2 HOH A 514 24.138 18.077 13.112 1.00 0.00 H +HETATM 1543 O HOH A 515 0.670 9.687 16.143 1.00 0.00 O +HETATM 1544 H1 HOH A 515 1.043 8.888 16.515 1.00 0.00 H +HETATM 1545 H2 HOH A 515 0.972 10.385 16.724 1.00 0.00 H +HETATM 1546 O HOH A 516 29.540 4.882 15.132 1.00 0.00 O +HETATM 1547 H1 HOH A 516 29.427 5.833 15.124 1.00 0.00 H +HETATM 1548 H2 HOH A 516 30.217 4.715 14.476 1.00 0.00 H +HETATM 1549 O HOH A 517 27.493 27.506 20.358 1.00 0.00 O +HETATM 1550 H1 HOH A 517 27.649 27.843 19.476 1.00 0.00 H +HETATM 1551 H2 HOH A 517 27.932 28.131 20.935 1.00 0.00 H +HETATM 1552 O HOH A 518 17.492 2.800 0.015 1.00 0.00 O +HETATM 1553 H1 HOH A 518 18.412 3.039 0.130 1.00 0.00 H +HETATM 1554 H2 HOH A 518 17.504 1.851 -0.108 1.00 0.00 H +HETATM 1555 O HOH A 519 25.596 29.979 13.337 1.00 0.00 O +HETATM 1556 H1 HOH A 519 25.303 30.231 14.213 1.00 0.00 H +HETATM 1557 H2 HOH A 519 25.682 29.026 13.378 1.00 0.00 H +HETATM 1558 O HOH A 520 6.951 4.576 17.871 1.00 0.00 O +HETATM 1559 H1 HOH A 520 6.204 4.787 18.432 1.00 0.00 H +HETATM 1560 H2 HOH A 520 7.242 5.422 17.530 1.00 0.00 H +HETATM 1561 O HOH A 521 1.025 2.269 5.761 1.00 0.00 O +HETATM 1562 H1 HOH A 521 1.319 1.409 5.461 1.00 0.00 H +HETATM 1563 H2 HOH A 521 1.486 2.890 5.198 1.00 0.00 H +HETATM 1564 O HOH A 522 28.626 8.186 6.058 1.00 0.00 O +HETATM 1565 H1 HOH A 522 27.710 7.975 6.234 1.00 0.00 H +HETATM 1566 H2 HOH A 522 29.108 7.401 6.318 1.00 0.00 H +HETATM 1567 O HOH A 523 3.446 26.319 7.930 1.00 0.00 O +HETATM 1568 H1 HOH A 523 2.637 25.941 7.585 1.00 0.00 H +HETATM 1569 H2 HOH A 523 3.227 26.574 8.827 1.00 0.00 H +HETATM 1570 O HOH A 524 21.614 7.042 15.239 1.00 0.00 O +HETATM 1571 H1 HOH A 524 22.405 7.324 14.779 1.00 0.00 H +HETATM 1572 H2 HOH A 524 21.370 6.219 14.816 1.00 0.00 H +HETATM 1573 O HOH A 525 11.950 25.226 17.070 1.00 0.00 O +HETATM 1574 H1 HOH A 525 11.107 24.817 16.874 1.00 0.00 H +HETATM 1575 H2 HOH A 525 11.860 26.125 16.755 1.00 0.00 H +HETATM 1576 O HOH A 526 11.077 12.138 26.402 1.00 0.00 O +HETATM 1577 H1 HOH A 526 11.603 11.338 26.405 1.00 0.00 H +HETATM 1578 H2 HOH A 526 10.487 12.040 27.149 1.00 0.00 H +HETATM 1579 O HOH A 527 6.375 26.621 24.747 1.00 0.00 O +HETATM 1580 H1 HOH A 527 6.034 26.126 24.003 1.00 0.00 H +HETATM 1581 H2 HOH A 527 6.361 27.533 24.456 1.00 0.00 H +HETATM 1582 O HOH A 528 14.138 1.924 26.673 1.00 0.00 O +HETATM 1583 H1 HOH A 528 14.111 2.792 26.272 1.00 0.00 H +HETATM 1584 H2 HOH A 528 14.987 1.565 26.414 1.00 0.00 H +HETATM 1585 O HOH A 529 6.487 30.739 3.879 1.00 0.00 O +HETATM 1586 H1 HOH A 529 6.304 30.211 4.656 1.00 0.00 H +HETATM 1587 H2 HOH A 529 7.377 31.063 4.013 1.00 0.00 H +HETATM 1588 O HOH A 530 28.861 28.957 22.157 1.00 0.00 O +HETATM 1589 H1 HOH A 530 29.718 28.663 21.850 1.00 0.00 H +HETATM 1590 H2 HOH A 530 28.892 28.838 23.106 1.00 0.00 H +HETATM 1591 O HOH A 531 16.682 1.175 25.597 1.00 0.00 O +HETATM 1592 H1 HOH A 531 16.818 1.451 24.691 1.00 0.00 H +HETATM 1593 H2 HOH A 531 17.121 1.846 26.121 1.00 0.00 H +HETATM 1594 O HOH A 532 11.615 20.333 25.521 1.00 0.00 O +HETATM 1595 H1 HOH A 532 12.458 20.755 25.685 1.00 0.00 H +HETATM 1596 H2 HOH A 532 11.739 19.860 24.698 1.00 0.00 H +HETATM 1597 O HOH A 533 0.994 21.535 4.641 1.00 0.00 O +HETATM 1598 H1 HOH A 533 0.943 22.112 3.879 1.00 0.00 H +HETATM 1599 H2 HOH A 533 1.296 20.698 4.288 1.00 0.00 H +HETATM 1600 O HOH A 534 17.196 12.103 26.614 1.00 0.00 O +HETATM 1601 H1 HOH A 534 17.770 12.415 27.314 1.00 0.00 H +HETATM 1602 H2 HOH A 534 16.314 12.172 26.978 1.00 0.00 H +HETATM 1603 O HOH A 535 25.718 29.244 28.237 1.00 0.00 O +HETATM 1604 H1 HOH A 535 24.808 29.542 28.242 1.00 0.00 H +HETATM 1605 H2 HOH A 535 26.233 30.048 28.305 1.00 0.00 H +HETATM 1606 O HOH A 536 9.452 11.021 9.273 1.00 0.00 O +HETATM 1607 H1 HOH A 536 9.400 11.877 9.698 1.00 0.00 H +HETATM 1608 H2 HOH A 536 10.372 10.932 9.023 1.00 0.00 H +HETATM 1609 O HOH A 537 29.602 21.253 11.164 1.00 0.00 O +HETATM 1610 H1 HOH A 537 30.157 20.676 11.688 1.00 0.00 H +HETATM 1611 H2 HOH A 537 30.127 21.452 10.389 1.00 0.00 H +HETATM 1612 O HOH A 538 19.519 1.142 28.069 1.00 0.00 O +HETATM 1613 H1 HOH A 538 18.933 1.859 27.829 1.00 0.00 H +HETATM 1614 H2 HOH A 538 19.629 0.641 27.261 1.00 0.00 H +HETATM 1615 O HOH A 539 28.522 0.691 21.072 1.00 0.00 O +HETATM 1616 H1 HOH A 539 28.365 1.392 21.704 1.00 0.00 H +HETATM 1617 H2 HOH A 539 28.804 -0.053 21.605 1.00 0.00 H +HETATM 1618 O HOH A 540 2.556 2.813 14.090 1.00 0.00 O +HETATM 1619 H1 HOH A 540 2.250 2.414 14.904 1.00 0.00 H +HETATM 1620 H2 HOH A 540 2.779 2.071 13.527 1.00 0.00 H +HETATM 1621 O HOH A 541 29.437 2.075 4.714 1.00 0.00 O +HETATM 1622 H1 HOH A 541 30.312 2.334 5.003 1.00 0.00 H +HETATM 1623 H2 HOH A 541 29.423 1.123 4.814 1.00 0.00 H +HETATM 1624 O HOH A 542 11.416 4.029 11.957 1.00 0.00 O +HETATM 1625 H1 HOH A 542 12.283 4.432 11.904 1.00 0.00 H +HETATM 1626 H2 HOH A 542 11.196 3.813 11.051 1.00 0.00 H +HETATM 1627 O HOH A 543 23.792 18.798 16.094 1.00 0.00 O +HETATM 1628 H1 HOH A 543 24.035 18.445 15.238 1.00 0.00 H +HETATM 1629 H2 HOH A 543 24.350 19.568 16.204 1.00 0.00 H +HETATM 1630 O HOH A 544 24.491 7.476 29.102 1.00 0.00 O +HETATM 1631 H1 HOH A 544 24.814 6.617 29.375 1.00 0.00 H +HETATM 1632 H2 HOH A 544 25.254 8.050 29.163 1.00 0.00 H +HETATM 1633 O HOH A 545 5.369 27.828 3.922 1.00 0.00 O +HETATM 1634 H1 HOH A 545 6.276 27.907 3.627 1.00 0.00 H +HETATM 1635 H2 HOH A 545 4.855 28.249 3.233 1.00 0.00 H +HETATM 1636 O HOH A 546 29.515 4.466 11.692 1.00 0.00 O +HETATM 1637 H1 HOH A 546 29.668 5.253 11.169 1.00 0.00 H +HETATM 1638 H2 HOH A 546 30.240 4.448 12.317 1.00 0.00 H +HETATM 1639 O HOH A 547 6.598 13.886 17.058 1.00 0.00 O +HETATM 1640 H1 HOH A 547 6.691 13.702 17.993 1.00 0.00 H +HETATM 1641 H2 HOH A 547 5.748 14.319 16.982 1.00 0.00 H +HETATM 1642 O HOH A 548 8.737 8.551 25.334 1.00 0.00 O +HETATM 1643 H1 HOH A 548 8.492 7.704 24.961 1.00 0.00 H +HETATM 1644 H2 HOH A 548 9.535 8.797 24.866 1.00 0.00 H +HETATM 1645 O HOH A 549 17.101 22.791 28.629 1.00 0.00 O +HETATM 1646 H1 HOH A 549 16.826 22.903 27.719 1.00 0.00 H +HETATM 1647 H2 HOH A 549 17.396 21.882 28.680 1.00 0.00 H +HETATM 1648 O HOH A 550 11.332 13.926 17.345 1.00 0.00 O +HETATM 1649 H1 HOH A 550 12.230 14.247 17.264 1.00 0.00 H +HETATM 1650 H2 HOH A 550 11.101 13.632 16.464 1.00 0.00 H +HETATM 1651 O HOH A 551 15.242 29.026 23.031 1.00 0.00 O +HETATM 1652 H1 HOH A 551 14.510 28.412 23.078 1.00 0.00 H +HETATM 1653 H2 HOH A 551 14.836 29.868 22.824 1.00 0.00 H +HETATM 1654 O HOH A 552 13.430 29.137 27.368 1.00 0.00 O +HETATM 1655 H1 HOH A 552 14.158 29.127 26.746 1.00 0.00 H +HETATM 1656 H2 HOH A 552 12.924 29.915 27.133 1.00 0.00 H +HETATM 1657 O HOH A 553 9.201 19.493 5.004 1.00 0.00 O +HETATM 1658 H1 HOH A 553 8.255 19.572 5.132 1.00 0.00 H +HETATM 1659 H2 HOH A 553 9.407 18.601 5.284 1.00 0.00 H +HETATM 1660 O HOH A 554 -0.303 8.056 23.944 1.00 0.00 O +HETATM 1661 H1 HOH A 554 0.010 8.597 24.669 1.00 0.00 H +HETATM 1662 H2 HOH A 554 0.347 8.183 23.253 1.00 0.00 H +HETATM 1663 O HOH A 555 9.372 27.691 15.905 1.00 0.00 O +HETATM 1664 H1 HOH A 555 8.992 27.415 16.740 1.00 0.00 H +HETATM 1665 H2 HOH A 555 10.277 27.918 16.117 1.00 0.00 H +HETATM 1666 O HOH A 556 8.644 24.315 4.162 1.00 0.00 O +HETATM 1667 H1 HOH A 556 8.242 24.720 3.393 1.00 0.00 H +HETATM 1668 H2 HOH A 556 8.196 23.474 4.252 1.00 0.00 H +HETATM 1669 O HOH A 557 14.398 0.761 22.719 1.00 0.00 O +HETATM 1670 H1 HOH A 557 15.295 0.966 22.981 1.00 0.00 H +HETATM 1671 H2 HOH A 557 13.950 1.606 22.714 1.00 0.00 H +HETATM 1672 O HOH A 558 14.622 17.070 25.509 1.00 0.00 O +HETATM 1673 H1 HOH A 558 14.958 16.331 26.017 1.00 0.00 H +HETATM 1674 H2 HOH A 558 14.723 17.825 26.088 1.00 0.00 H +HETATM 1675 O HOH A 559 22.934 14.753 9.900 1.00 0.00 O +HETATM 1676 H1 HOH A 559 23.703 14.228 9.677 1.00 0.00 H +HETATM 1677 H2 HOH A 559 23.293 15.586 10.206 1.00 0.00 H +HETATM 1678 O HOH A 560 2.742 3.662 3.975 1.00 0.00 O +HETATM 1679 H1 HOH A 560 3.186 4.189 4.638 1.00 0.00 H +HETATM 1680 H2 HOH A 560 3.346 2.941 3.797 1.00 0.00 H +HETATM 1681 O HOH A 561 23.062 18.824 11.810 1.00 0.00 O +HETATM 1682 H1 HOH A 561 22.376 18.624 11.173 1.00 0.00 H +HETATM 1683 H2 HOH A 561 22.888 19.728 12.073 1.00 0.00 H +HETATM 1684 O HOH A 562 6.207 30.047 1.315 1.00 0.00 O +HETATM 1685 H1 HOH A 562 5.316 29.709 1.407 1.00 0.00 H +HETATM 1686 H2 HOH A 562 6.443 30.341 2.195 1.00 0.00 H +HETATM 1687 O HOH A 563 11.965 26.425 12.508 1.00 0.00 O +HETATM 1688 H1 HOH A 563 12.150 27.004 13.247 1.00 0.00 H +HETATM 1689 H2 HOH A 563 11.787 25.574 12.908 1.00 0.00 H +HETATM 1690 O HOH A 564 8.544 21.378 23.451 1.00 0.00 O +HETATM 1691 H1 HOH A 564 8.149 21.333 22.580 1.00 0.00 H +HETATM 1692 H2 HOH A 564 8.771 20.472 23.659 1.00 0.00 H +HETATM 1693 O HOH A 565 22.428 2.561 3.868 1.00 0.00 O +HETATM 1694 H1 HOH A 565 22.955 2.010 3.289 1.00 0.00 H +HETATM 1695 H2 HOH A 565 21.604 2.085 3.968 1.00 0.00 H +HETATM 1696 O HOH A 566 12.921 1.278 9.039 1.00 0.00 O +HETATM 1697 H1 HOH A 566 13.581 1.859 8.661 1.00 0.00 H +HETATM 1698 H2 HOH A 566 13.396 0.773 9.699 1.00 0.00 H +HETATM 1699 O HOH A 567 20.056 24.160 7.526 1.00 0.00 O +HETATM 1700 H1 HOH A 567 19.921 23.699 6.698 1.00 0.00 H +HETATM 1701 H2 HOH A 567 20.427 23.499 8.111 1.00 0.00 H +HETATM 1702 O HOH A 568 28.792 7.490 14.768 1.00 0.00 O +HETATM 1703 H1 HOH A 568 29.001 8.126 14.084 1.00 0.00 H +HETATM 1704 H2 HOH A 568 27.850 7.346 14.681 1.00 0.00 H +HETATM 1705 O HOH A 569 20.874 0.225 12.495 1.00 0.00 O +HETATM 1706 H1 HOH A 569 20.711 0.750 11.712 1.00 0.00 H +HETATM 1707 H2 HOH A 569 21.048 -0.655 12.162 1.00 0.00 H +HETATM 1708 O HOH A 570 7.049 7.892 21.258 1.00 0.00 O +HETATM 1709 H1 HOH A 570 7.065 7.419 22.090 1.00 0.00 H +HETATM 1710 H2 HOH A 570 7.963 7.911 20.975 1.00 0.00 H +HETATM 1711 O HOH A 571 5.858 5.747 11.232 1.00 0.00 O +HETATM 1712 H1 HOH A 571 5.813 6.703 11.209 1.00 0.00 H +HETATM 1713 H2 HOH A 571 4.976 5.460 10.994 1.00 0.00 H +HETATM 1714 O HOH A 572 15.175 20.500 19.159 1.00 0.00 O +HETATM 1715 H1 HOH A 572 15.460 20.012 19.932 1.00 0.00 H +HETATM 1716 H2 HOH A 572 14.835 21.324 19.507 1.00 0.00 H +HETATM 1717 O HOH A 573 30.278 4.364 23.146 1.00 0.00 O +HETATM 1718 H1 HOH A 573 30.957 3.746 23.418 1.00 0.00 H +HETATM 1719 H2 HOH A 573 30.719 4.950 22.530 1.00 0.00 H +HETATM 1720 O HOH A 574 10.655 10.117 4.181 1.00 0.00 O +HETATM 1721 H1 HOH A 574 10.457 10.157 3.245 1.00 0.00 H +HETATM 1722 H2 HOH A 574 11.490 9.651 4.230 1.00 0.00 H +HETATM 1723 O HOH A 575 13.539 23.103 16.713 1.00 0.00 O +HETATM 1724 H1 HOH A 575 13.051 23.917 16.836 1.00 0.00 H +HETATM 1725 H2 HOH A 575 14.449 23.339 16.892 1.00 0.00 H +HETATM 1726 O HOH A 576 29.289 2.648 1.995 1.00 0.00 O +HETATM 1727 H1 HOH A 576 29.262 2.361 2.908 1.00 0.00 H +HETATM 1728 H2 HOH A 576 30.013 3.272 1.960 1.00 0.00 H +HETATM 1729 O HOH A 577 22.463 26.639 11.953 1.00 0.00 O +HETATM 1730 H1 HOH A 577 23.208 26.043 11.880 1.00 0.00 H +HETATM 1731 H2 HOH A 577 22.056 26.415 12.790 1.00 0.00 H +HETATM 1732 O HOH A 578 7.912 17.877 8.491 1.00 0.00 O +HETATM 1733 H1 HOH A 578 8.254 17.054 8.143 1.00 0.00 H +HETATM 1734 H2 HOH A 578 7.103 17.631 8.939 1.00 0.00 H +HETATM 1735 O HOH A 579 25.266 15.614 15.522 1.00 0.00 O +HETATM 1736 H1 HOH A 579 25.678 16.216 16.142 1.00 0.00 H +HETATM 1737 H2 HOH A 579 24.895 16.182 14.846 1.00 0.00 H +HETATM 1738 O HOH A 580 17.962 10.470 16.272 1.00 0.00 O +HETATM 1739 H1 HOH A 580 18.737 10.080 15.868 1.00 0.00 H +HETATM 1740 H2 HOH A 580 17.810 11.274 15.774 1.00 0.00 H +HETATM 1741 O HOH A 581 2.716 27.857 18.171 1.00 0.00 O +HETATM 1742 H1 HOH A 581 2.024 27.200 18.253 1.00 0.00 H +HETATM 1743 H2 HOH A 581 2.257 28.696 18.212 1.00 0.00 H +HETATM 1744 O HOH A 582 3.425 2.461 26.197 1.00 0.00 O +HETATM 1745 H1 HOH A 582 3.502 3.304 26.645 1.00 0.00 H +HETATM 1746 H2 HOH A 582 2.534 2.169 26.387 1.00 0.00 H +HETATM 1747 O HOH A 583 6.818 9.060 6.435 1.00 0.00 O +HETATM 1748 H1 HOH A 583 6.884 8.870 7.371 1.00 0.00 H +HETATM 1749 H2 HOH A 583 7.036 8.232 6.007 1.00 0.00 H +HETATM 1750 O HOH A 584 26.794 8.593 3.032 1.00 0.00 O +HETATM 1751 H1 HOH A 584 26.054 8.509 2.430 1.00 0.00 H +HETATM 1752 H2 HOH A 584 26.582 9.359 3.565 1.00 0.00 H +HETATM 1753 O HOH A 585 9.303 24.019 11.195 1.00 0.00 O +HETATM 1754 H1 HOH A 585 9.540 24.909 10.936 1.00 0.00 H +HETATM 1755 H2 HOH A 585 8.429 23.886 10.828 1.00 0.00 H +HETATM 1756 O HOH A 586 2.867 9.547 7.019 1.00 0.00 O +HETATM 1757 H1 HOH A 586 3.429 10.280 6.768 1.00 0.00 H +HETATM 1758 H2 HOH A 586 2.666 9.105 6.194 1.00 0.00 H +HETATM 1759 O HOH A 587 1.246 23.522 28.291 1.00 0.00 O +HETATM 1760 H1 HOH A 587 0.943 24.350 28.665 1.00 0.00 H +HETATM 1761 H2 HOH A 587 1.757 23.778 27.524 1.00 0.00 H +HETATM 1762 O HOH A 588 14.171 20.419 22.597 1.00 0.00 O +HETATM 1763 H1 HOH A 588 13.648 21.197 22.792 1.00 0.00 H +HETATM 1764 H2 HOH A 588 13.695 19.979 21.893 1.00 0.00 H +HETATM 1765 O HOH A 589 6.865 10.516 26.130 1.00 0.00 O +HETATM 1766 H1 HOH A 589 6.945 10.092 26.984 1.00 0.00 H +HETATM 1767 H2 HOH A 589 7.463 10.028 25.563 1.00 0.00 H +HETATM 1768 O HOH A 590 17.101 10.353 19.078 1.00 0.00 O +HETATM 1769 H1 HOH A 590 17.898 10.404 19.607 1.00 0.00 H +HETATM 1770 H2 HOH A 590 17.408 10.427 18.174 1.00 0.00 H +HETATM 1771 O HOH A 591 27.730 23.953 6.100 1.00 0.00 O +HETATM 1772 H1 HOH A 591 28.198 23.139 6.290 1.00 0.00 H +HETATM 1773 H2 HOH A 591 27.750 24.024 5.146 1.00 0.00 H +HETATM 1774 O HOH A 592 14.770 12.814 16.605 1.00 0.00 O +HETATM 1775 H1 HOH A 592 14.200 13.581 16.547 1.00 0.00 H +HETATM 1776 H2 HOH A 592 14.964 12.730 17.539 1.00 0.00 H +HETATM 1777 O HOH A 593 9.606 15.714 28.913 1.00 0.00 O +HETATM 1778 H1 HOH A 593 8.804 15.783 28.395 1.00 0.00 H +HETATM 1779 H2 HOH A 593 9.551 16.437 29.538 1.00 0.00 H +HETATM 1780 O HOH A 594 3.312 26.801 23.280 1.00 0.00 O +HETATM 1781 H1 HOH A 594 2.635 26.126 23.331 1.00 0.00 H +HETATM 1782 H2 HOH A 594 4.131 26.313 23.194 1.00 0.00 H +HETATM 1783 O HOH A 595 14.617 29.786 4.660 1.00 0.00 O +HETATM 1784 H1 HOH A 595 15.304 30.117 4.082 1.00 0.00 H +HETATM 1785 H2 HOH A 595 13.970 30.490 4.692 1.00 0.00 H +HETATM 1786 O HOH A 596 2.081 1.249 16.346 1.00 0.00 O +HETATM 1787 H1 HOH A 596 2.032 1.851 17.089 1.00 0.00 H +HETATM 1788 H2 HOH A 596 2.886 0.752 16.493 1.00 0.00 H +HETATM 1789 O HOH A 597 1.061 7.338 30.713 1.00 0.00 O +HETATM 1790 H1 HOH A 597 0.830 6.418 30.590 1.00 0.00 H +HETATM 1791 H2 HOH A 597 0.308 7.716 31.168 1.00 0.00 H +HETATM 1792 O HOH A 598 15.603 27.586 19.636 1.00 0.00 O +HETATM 1793 H1 HOH A 598 16.238 27.347 18.961 1.00 0.00 H +HETATM 1794 H2 HOH A 598 14.906 26.935 19.552 1.00 0.00 H +HETATM 1795 O HOH A 599 13.457 25.697 19.294 1.00 0.00 O +HETATM 1796 H1 HOH A 599 12.989 25.701 18.459 1.00 0.00 H +HETATM 1797 H2 HOH A 599 12.970 26.310 19.845 1.00 0.00 H +HETATM 1798 O HOH A 600 0.328 15.612 17.501 1.00 0.00 O +HETATM 1799 H1 HOH A 600 0.636 14.888 16.956 1.00 0.00 H +HETATM 1800 H2 HOH A 600 1.077 16.204 17.561 1.00 0.00 H +HETATM 1801 O HOH A 601 1.668 30.763 4.663 1.00 0.00 O +HETATM 1802 H1 HOH A 601 2.003 30.818 3.769 1.00 0.00 H +HETATM 1803 H2 HOH A 601 2.285 30.188 5.116 1.00 0.00 H +HETATM 1804 O HOH A 602 6.517 29.829 6.362 1.00 0.00 O +HETATM 1805 H1 HOH A 602 7.087 29.124 6.671 1.00 0.00 H +HETATM 1806 H2 HOH A 602 6.616 30.521 7.016 1.00 0.00 H +HETATM 1807 O HOH A 603 12.394 9.800 25.780 1.00 0.00 O +HETATM 1808 H1 HOH A 603 11.748 9.630 25.095 1.00 0.00 H +HETATM 1809 H2 HOH A 603 13.212 9.444 25.434 1.00 0.00 H +HETATM 1810 O HOH A 604 9.284 26.139 6.207 1.00 0.00 O +HETATM 1811 H1 HOH A 604 8.978 25.487 5.576 1.00 0.00 H +HETATM 1812 H2 HOH A 604 9.723 26.801 5.673 1.00 0.00 H +HETATM 1813 O HOH A 605 28.099 4.207 5.676 1.00 0.00 O +HETATM 1814 H1 HOH A 605 27.803 4.759 4.951 1.00 0.00 H +HETATM 1815 H2 HOH A 605 28.516 3.458 5.252 1.00 0.00 H +HETATM 1816 O HOH A 606 1.048 13.697 30.148 1.00 0.00 O +HETATM 1817 H1 HOH A 606 0.479 12.936 30.263 1.00 0.00 H +HETATM 1818 H2 HOH A 606 0.550 14.427 30.516 1.00 0.00 H +HETATM 1819 O HOH A 607 17.835 9.967 6.913 1.00 0.00 O +HETATM 1820 H1 HOH A 607 18.278 10.764 7.204 1.00 0.00 H +HETATM 1821 H2 HOH A 607 18.502 9.283 6.979 1.00 0.00 H +HETATM 1822 O HOH A 608 7.145 16.356 27.703 1.00 0.00 O +HETATM 1823 H1 HOH A 608 6.738 17.221 27.750 1.00 0.00 H +HETATM 1824 H2 HOH A 608 6.449 15.781 27.385 1.00 0.00 H +HETATM 1825 O HOH A 609 24.655 30.757 15.630 1.00 0.00 O +HETATM 1826 H1 HOH A 609 24.602 30.377 16.507 1.00 0.00 H +HETATM 1827 H2 HOH A 609 23.743 30.892 15.371 1.00 0.00 H +HETATM 1828 O HOH A 610 18.275 0.588 13.235 1.00 0.00 O +HETATM 1829 H1 HOH A 610 19.226 0.508 13.163 1.00 0.00 H +HETATM 1830 H2 HOH A 610 18.060 1.369 12.725 1.00 0.00 H +HETATM 1831 O HOH A 611 20.490 17.111 29.948 1.00 0.00 O +HETATM 1832 H1 HOH A 611 20.928 17.791 30.460 1.00 0.00 H +HETATM 1833 H2 HOH A 611 21.158 16.438 29.822 1.00 0.00 H +HETATM 1834 O HOH A 612 30.371 21.469 27.774 1.00 0.00 O +HETATM 1835 H1 HOH A 612 31.164 21.963 27.982 1.00 0.00 H +HETATM 1836 H2 HOH A 612 30.073 21.833 26.940 1.00 0.00 H +HETATM 1837 O HOH A 613 1.025 4.477 -0.229 1.00 0.00 O +HETATM 1838 H1 HOH A 613 1.944 4.670 -0.415 1.00 0.00 H +HETATM 1839 H2 HOH A 613 0.972 4.464 0.726 1.00 0.00 H +HETATM 1840 O HOH A 614 0.022 27.018 21.072 1.00 0.00 O +HETATM 1841 H1 HOH A 614 0.365 26.676 20.247 1.00 0.00 H +HETATM 1842 H2 HOH A 614 -0.300 26.246 21.537 1.00 0.00 H +HETATM 1843 O HOH A 615 9.275 1.525 6.718 1.00 0.00 O +HETATM 1844 H1 HOH A 615 10.117 1.074 6.785 1.00 0.00 H +HETATM 1845 H2 HOH A 615 8.987 1.633 7.625 1.00 0.00 H +HETATM 1846 O HOH A 616 10.596 13.127 14.955 1.00 0.00 O +HETATM 1847 H1 HOH A 616 10.851 13.604 14.164 1.00 0.00 H +HETATM 1848 H2 HOH A 616 9.647 13.032 14.882 1.00 0.00 H +HETATM 1849 O HOH A 617 8.667 5.219 15.133 1.00 0.00 O +HETATM 1850 H1 HOH A 617 8.106 5.736 15.712 1.00 0.00 H +HETATM 1851 H2 HOH A 617 8.062 4.823 14.506 1.00 0.00 H +HETATM 1852 O HOH A 618 30.195 7.119 2.562 1.00 0.00 O +HETATM 1853 H1 HOH A 618 29.625 7.434 1.860 1.00 0.00 H +HETATM 1854 H2 HOH A 618 30.574 7.914 2.937 1.00 0.00 H +HETATM 1855 O HOH A 619 26.072 29.568 24.596 1.00 0.00 O +HETATM 1856 H1 HOH A 619 26.130 28.771 25.123 1.00 0.00 H +HETATM 1857 H2 HOH A 619 25.818 29.262 23.726 1.00 0.00 H +HETATM 1858 O HOH A 620 16.167 12.829 18.879 1.00 0.00 O +HETATM 1859 H1 HOH A 620 16.296 11.920 19.150 1.00 0.00 H +HETATM 1860 H2 HOH A 620 15.877 13.277 19.674 1.00 0.00 H +HETATM 1861 O HOH A 621 3.721 8.131 0.169 1.00 0.00 O +HETATM 1862 H1 HOH A 621 2.812 7.829 0.183 1.00 0.00 H +HETATM 1863 H2 HOH A 621 4.003 8.084 1.082 1.00 0.00 H +HETATM 1864 O HOH A 622 26.767 7.082 25.353 1.00 0.00 O +HETATM 1865 H1 HOH A 622 27.625 6.663 25.296 1.00 0.00 H +HETATM 1866 H2 HOH A 622 26.151 6.406 25.070 1.00 0.00 H +HETATM 1867 O HOH A 623 19.795 23.170 12.046 1.00 0.00 O +HETATM 1868 H1 HOH A 623 19.865 22.878 11.137 1.00 0.00 H +HETATM 1869 H2 HOH A 623 19.103 23.831 12.034 1.00 0.00 H +HETATM 1870 O HOH A 624 9.902 1.554 30.205 1.00 0.00 O +HETATM 1871 H1 HOH A 624 10.217 1.858 31.056 1.00 0.00 H +HETATM 1872 H2 HOH A 624 10.356 0.722 30.065 1.00 0.00 H +HETATM 1873 O HOH A 625 22.753 13.840 5.856 1.00 0.00 O +HETATM 1874 H1 HOH A 625 23.483 14.358 6.194 1.00 0.00 H +HETATM 1875 H2 HOH A 625 22.261 14.449 5.304 1.00 0.00 H +HETATM 1876 O HOH A 626 7.985 18.211 1.835 1.00 0.00 O +HETATM 1877 H1 HOH A 626 7.936 17.632 2.595 1.00 0.00 H +HETATM 1878 H2 HOH A 626 7.330 17.867 1.228 1.00 0.00 H +HETATM 1879 O HOH A 627 24.582 28.346 4.961 1.00 0.00 O +HETATM 1880 H1 HOH A 627 24.959 27.481 4.802 1.00 0.00 H +HETATM 1881 H2 HOH A 627 24.345 28.668 4.091 1.00 0.00 H +HETATM 1882 O HOH A 628 25.032 21.898 11.384 1.00 0.00 O +HETATM 1883 H1 HOH A 628 24.303 21.581 11.918 1.00 0.00 H +HETATM 1884 H2 HOH A 628 24.614 22.332 10.641 1.00 0.00 H +HETATM 1885 O HOH A 629 18.588 6.068 17.753 1.00 0.00 O +HETATM 1886 H1 HOH A 629 18.881 5.425 17.107 1.00 0.00 H +HETATM 1887 H2 HOH A 629 18.302 6.818 17.232 1.00 0.00 H +HETATM 1888 O HOH A 630 19.565 28.608 9.265 1.00 0.00 O +HETATM 1889 H1 HOH A 630 19.006 29.148 8.705 1.00 0.00 H +HETATM 1890 H2 HOH A 630 19.857 27.896 8.696 1.00 0.00 H +HETATM 1891 O HOH A 631 29.219 10.711 27.439 1.00 0.00 O +HETATM 1892 H1 HOH A 631 28.509 10.127 27.706 1.00 0.00 H +HETATM 1893 H2 HOH A 631 28.784 11.408 26.948 1.00 0.00 H +HETATM 1894 O HOH A 632 26.700 1.440 25.260 1.00 0.00 O +HETATM 1895 H1 HOH A 632 26.056 1.849 25.840 1.00 0.00 H +HETATM 1896 H2 HOH A 632 26.302 0.606 25.011 1.00 0.00 H +HETATM 1897 O HOH A 633 26.362 13.635 7.179 1.00 0.00 O +HETATM 1898 H1 HOH A 633 25.860 14.434 7.014 1.00 0.00 H +HETATM 1899 H2 HOH A 633 27.276 13.916 7.154 1.00 0.00 H +HETATM 1900 O HOH A 634 27.904 15.935 2.523 1.00 0.00 O +HETATM 1901 H1 HOH A 634 27.693 15.153 2.013 1.00 0.00 H +HETATM 1902 H2 HOH A 634 28.802 15.791 2.823 1.00 0.00 H +HETATM 1903 O HOH A 635 27.584 17.281 16.770 1.00 0.00 O +HETATM 1904 H1 HOH A 635 28.342 17.834 16.959 1.00 0.00 H +HETATM 1905 H2 HOH A 635 27.042 17.340 17.556 1.00 0.00 H +HETATM 1906 O HOH A 636 13.973 1.703 29.419 1.00 0.00 O +HETATM 1907 H1 HOH A 636 13.880 1.817 28.473 1.00 0.00 H +HETATM 1908 H2 HOH A 636 13.884 2.587 29.777 1.00 0.00 H +HETATM 1909 O HOH A 637 26.147 7.176 6.790 1.00 0.00 O +HETATM 1910 H1 HOH A 637 25.359 7.720 6.766 1.00 0.00 H +HETATM 1911 H2 HOH A 637 25.890 6.362 6.358 1.00 0.00 H +HETATM 1912 O HOH A 638 24.374 20.809 30.362 1.00 0.00 O +HETATM 1913 H1 HOH A 638 23.482 21.117 30.202 1.00 0.00 H +HETATM 1914 H2 HOH A 638 24.829 21.569 30.725 1.00 0.00 H +HETATM 1915 O HOH A 639 20.421 9.946 0.589 1.00 0.00 O +HETATM 1916 H1 HOH A 639 21.009 9.249 0.299 1.00 0.00 H +HETATM 1917 H2 HOH A 639 19.676 9.896 -0.010 1.00 0.00 H +HETATM 1918 O HOH A 640 4.702 -0.069 25.765 1.00 0.00 O +HETATM 1919 H1 HOH A 640 4.424 0.847 25.787 1.00 0.00 H +HETATM 1920 H2 HOH A 640 4.026 -0.536 26.255 1.00 0.00 H +HETATM 1921 O HOH A 641 14.443 11.285 22.118 1.00 0.00 O +HETATM 1922 H1 HOH A 641 13.694 11.278 21.522 1.00 0.00 H +HETATM 1923 H2 HOH A 641 14.408 12.144 22.538 1.00 0.00 H +HETATM 1924 O HOH A 642 6.754 15.516 20.877 1.00 0.00 O +HETATM 1925 H1 HOH A 642 6.679 15.565 21.830 1.00 0.00 H +HETATM 1926 H2 HOH A 642 7.681 15.677 20.700 1.00 0.00 H +HETATM 1927 O HOH A 643 21.205 27.396 23.057 1.00 0.00 O +HETATM 1928 H1 HOH A 643 21.410 28.223 22.621 1.00 0.00 H +HETATM 1929 H2 HOH A 643 22.052 27.065 23.355 1.00 0.00 H +HETATM 1930 O HOH A 644 27.418 0.528 28.211 1.00 0.00 O +HETATM 1931 H1 HOH A 644 28.027 0.589 27.475 1.00 0.00 H +HETATM 1932 H2 HOH A 644 27.967 0.643 28.987 1.00 0.00 H +HETATM 1933 O HOH A 645 13.574 6.416 26.661 1.00 0.00 O +HETATM 1934 H1 HOH A 645 13.774 7.021 25.947 1.00 0.00 H +HETATM 1935 H2 HOH A 645 14.254 6.581 27.314 1.00 0.00 H +HETATM 1936 O HOH A 646 5.690 15.192 9.462 1.00 0.00 O +HETATM 1937 H1 HOH A 646 6.349 15.113 10.152 1.00 0.00 H +HETATM 1938 H2 HOH A 646 5.525 16.133 9.394 1.00 0.00 H +HETATM 1939 O HOH A 647 18.737 19.644 11.787 1.00 0.00 O +HETATM 1940 H1 HOH A 647 17.816 19.595 11.530 1.00 0.00 H +HETATM 1941 H2 HOH A 647 18.718 19.702 12.742 1.00 0.00 H +HETATM 1942 O HOH A 648 14.540 16.431 19.450 1.00 0.00 O +HETATM 1943 H1 HOH A 648 14.667 15.566 19.838 1.00 0.00 H +HETATM 1944 H2 HOH A 648 15.268 16.529 18.837 1.00 0.00 H +HETATM 1945 O HOH A 649 23.688 23.302 9.373 1.00 0.00 O +HETATM 1946 H1 HOH A 649 24.228 23.209 8.589 1.00 0.00 H +HETATM 1947 H2 HOH A 649 22.801 23.093 9.079 1.00 0.00 H +HETATM 1948 O HOH A 650 12.554 0.656 4.592 1.00 0.00 O +HETATM 1949 H1 HOH A 650 12.118 0.440 5.416 1.00 0.00 H +HETATM 1950 H2 HOH A 650 11.968 0.316 3.915 1.00 0.00 H +HETATM 1951 O HOH A 651 1.188 2.374 23.847 1.00 0.00 O +HETATM 1952 H1 HOH A 651 1.073 1.456 23.602 1.00 0.00 H +HETATM 1953 H2 HOH A 651 0.880 2.422 24.752 1.00 0.00 H +HETATM 1954 O HOH A 652 14.526 12.543 4.916 1.00 0.00 O +HETATM 1955 H1 HOH A 652 15.170 11.879 5.162 1.00 0.00 H +HETATM 1956 H2 HOH A 652 13.711 12.249 5.324 1.00 0.00 H +HETATM 1957 O HOH A 653 9.063 17.006 25.830 1.00 0.00 O +HETATM 1958 H1 HOH A 653 9.742 17.275 26.448 1.00 0.00 H +HETATM 1959 H2 HOH A 653 8.293 16.842 26.376 1.00 0.00 H +HETATM 1960 O HOH A 654 26.847 21.276 2.811 1.00 0.00 O +HETATM 1961 H1 HOH A 654 26.220 20.619 2.509 1.00 0.00 H +HETATM 1962 H2 HOH A 654 27.251 20.883 3.585 1.00 0.00 H +HETATM 1963 O HOH A 655 20.046 8.570 7.052 1.00 0.00 O +HETATM 1964 H1 HOH A 655 20.663 9.070 7.586 1.00 0.00 H +HETATM 1965 H2 HOH A 655 20.426 7.693 7.003 1.00 0.00 H +HETATM 1966 O HOH A 656 19.847 26.827 20.690 1.00 0.00 O +HETATM 1967 H1 HOH A 656 20.290 26.903 21.535 1.00 0.00 H +HETATM 1968 H2 HOH A 656 19.061 26.314 20.875 1.00 0.00 H +HETATM 1969 O HOH A 657 23.916 11.117 10.796 1.00 0.00 O +HETATM 1970 H1 HOH A 657 24.637 10.547 11.066 1.00 0.00 H +HETATM 1971 H2 HOH A 657 24.345 11.868 10.387 1.00 0.00 H +HETATM 1972 O HOH A 658 17.166 17.888 2.381 1.00 0.00 O +HETATM 1973 H1 HOH A 658 17.424 17.366 1.621 1.00 0.00 H +HETATM 1974 H2 HOH A 658 16.362 17.474 2.695 1.00 0.00 H +HETATM 1975 O HOH A 659 19.415 12.030 11.685 1.00 0.00 O +HETATM 1976 H1 HOH A 659 18.899 12.026 10.879 1.00 0.00 H +HETATM 1977 H2 HOH A 659 20.150 12.613 11.496 1.00 0.00 H +HETATM 1978 O HOH A 660 18.904 21.399 9.718 1.00 0.00 O +HETATM 1979 H1 HOH A 660 18.945 20.811 10.472 1.00 0.00 H +HETATM 1980 H2 HOH A 660 18.158 21.082 9.207 1.00 0.00 H +HETATM 1981 O HOH A 661 20.958 13.981 1.107 1.00 0.00 O +HETATM 1982 H1 HOH A 661 21.289 14.414 0.320 1.00 0.00 H +HETATM 1983 H2 HOH A 661 21.545 13.237 1.237 1.00 0.00 H +HETATM 1984 O HOH A 662 3.849 28.924 21.368 1.00 0.00 O +HETATM 1985 H1 HOH A 662 3.804 28.056 21.770 1.00 0.00 H +HETATM 1986 H2 HOH A 662 2.938 29.147 21.177 1.00 0.00 H +HETATM 1987 O HOH A 663 23.183 7.390 19.121 1.00 0.00 O +HETATM 1988 H1 HOH A 663 23.563 7.820 18.354 1.00 0.00 H +HETATM 1989 H2 HOH A 663 22.612 6.714 18.758 1.00 0.00 H +HETATM 1990 O HOH A 664 29.375 4.035 17.748 1.00 0.00 O +HETATM 1991 H1 HOH A 664 29.506 4.431 16.886 1.00 0.00 H +HETATM 1992 H2 HOH A 664 30.093 4.376 18.281 1.00 0.00 H +HETATM 1993 O HOH A 665 15.604 30.477 30.290 1.00 0.00 O +HETATM 1994 H1 HOH A 665 16.559 30.496 30.221 1.00 0.00 H +HETATM 1995 H2 HOH A 665 15.323 31.331 29.962 1.00 0.00 H +HETATM 1996 O HOH A 666 28.325 8.820 22.523 1.00 0.00 O +HETATM 1997 H1 HOH A 666 28.777 8.828 21.679 1.00 0.00 H +HETATM 1998 H2 HOH A 666 28.939 8.394 23.121 1.00 0.00 H +HETATM 1999 O HOH A 667 24.806 11.842 23.206 1.00 0.00 O +HETATM 2000 H1 HOH A 667 24.268 12.429 22.675 1.00 0.00 H +HETATM 2001 H2 HOH A 667 24.472 10.967 23.010 1.00 0.00 H +HETATM 2002 O HOH A 668 21.691 0.956 0.890 1.00 0.00 O +HETATM 2003 H1 HOH A 668 22.489 0.911 1.418 1.00 0.00 H +HETATM 2004 H2 HOH A 668 21.153 0.230 1.204 1.00 0.00 H +HETATM 2005 O HOH A 669 28.264 20.706 0.578 1.00 0.00 O +HETATM 2006 H1 HOH A 669 27.661 20.900 1.296 1.00 0.00 H +HETATM 2007 H2 HOH A 669 28.282 19.750 0.531 1.00 0.00 H +HETATM 2008 O HOH A 670 7.956 13.059 14.731 1.00 0.00 O +HETATM 2009 H1 HOH A 670 7.488 13.648 14.138 1.00 0.00 H +HETATM 2010 H2 HOH A 670 7.496 13.143 15.566 1.00 0.00 H +HETATM 2011 O HOH A 671 13.760 18.473 9.772 1.00 0.00 O +HETATM 2012 H1 HOH A 671 13.194 19.177 9.456 1.00 0.00 H +HETATM 2013 H2 HOH A 671 13.173 17.891 10.255 1.00 0.00 H +HETATM 2014 O HOH A 672 25.090 19.397 1.925 1.00 0.00 O +HETATM 2015 H1 HOH A 672 24.759 19.768 1.107 1.00 0.00 H +HETATM 2016 H2 HOH A 672 24.329 19.380 2.506 1.00 0.00 H +HETATM 2017 O HOH A 673 17.321 19.633 17.693 1.00 0.00 O +HETATM 2018 H1 HOH A 673 17.132 20.146 16.907 1.00 0.00 H +HETATM 2019 H2 HOH A 673 16.656 19.908 18.325 1.00 0.00 H +HETATM 2020 O HOH A 674 16.572 25.766 23.934 1.00 0.00 O +HETATM 2021 H1 HOH A 674 17.527 25.832 23.937 1.00 0.00 H +HETATM 2022 H2 HOH A 674 16.295 26.253 24.710 1.00 0.00 H +HETATM 2023 O HOH A 675 17.560 2.387 11.336 1.00 0.00 O +HETATM 2024 H1 HOH A 675 17.971 2.391 10.472 1.00 0.00 H +HETATM 2025 H2 HOH A 675 16.748 2.881 11.218 1.00 0.00 H +HETATM 2026 O HOH A 676 1.047 25.277 7.198 1.00 0.00 O +HETATM 2027 H1 HOH A 676 1.125 25.921 6.494 1.00 0.00 H +HETATM 2028 H2 HOH A 676 0.130 25.325 7.468 1.00 0.00 H +HETATM 2029 O HOH A 677 16.601 21.127 15.412 1.00 0.00 O +HETATM 2030 H1 HOH A 677 16.463 22.018 15.732 1.00 0.00 H +HETATM 2031 H2 HOH A 677 15.966 21.025 14.703 1.00 0.00 H +HETATM 2032 O HOH A 678 9.304 1.430 9.603 1.00 0.00 O +HETATM 2033 H1 HOH A 678 8.805 1.584 10.405 1.00 0.00 H +HETATM 2034 H2 HOH A 678 9.285 0.480 9.486 1.00 0.00 H +HETATM 2035 O HOH A 679 3.117 17.857 14.564 1.00 0.00 O +HETATM 2036 H1 HOH A 679 2.762 17.406 13.798 1.00 0.00 H +HETATM 2037 H2 HOH A 679 3.018 18.787 14.362 1.00 0.00 H +HETATM 2038 O HOH A 680 29.572 5.668 27.637 1.00 0.00 O +HETATM 2039 H1 HOH A 680 29.962 4.822 27.861 1.00 0.00 H +HETATM 2040 H2 HOH A 680 29.330 5.583 26.715 1.00 0.00 H +HETATM 2041 O HOH A 681 0.778 10.661 8.490 1.00 0.00 O +HETATM 2042 H1 HOH A 681 0.013 10.088 8.529 1.00 0.00 H +HETATM 2043 H2 HOH A 681 1.457 10.129 8.076 1.00 0.00 H +HETATM 2044 O HOH A 682 20.798 14.847 3.936 1.00 0.00 O +HETATM 2045 H1 HOH A 682 20.628 14.545 3.044 1.00 0.00 H +HETATM 2046 H2 HOH A 682 20.031 14.565 4.435 1.00 0.00 H +HETATM 2047 O HOH A 683 25.511 4.623 3.147 1.00 0.00 O +HETATM 2048 H1 HOH A 683 26.251 5.198 3.342 1.00 0.00 H +HETATM 2049 H2 HOH A 683 25.104 4.459 3.998 1.00 0.00 H +HETATM 2050 O HOH A 684 18.237 25.358 15.607 1.00 0.00 O +HETATM 2051 H1 HOH A 684 19.058 24.867 15.621 1.00 0.00 H +HETATM 2052 H2 HOH A 684 18.389 26.062 14.977 1.00 0.00 H +HETATM 2053 O HOH A 685 5.295 22.763 22.202 1.00 0.00 O +HETATM 2054 H1 HOH A 685 5.941 22.481 21.555 1.00 0.00 H +HETATM 2055 H2 HOH A 685 5.219 22.023 22.804 1.00 0.00 H +HETATM 2056 O HOH A 686 3.677 4.522 30.092 1.00 0.00 O +HETATM 2057 H1 HOH A 686 4.509 4.956 30.278 1.00 0.00 H +HETATM 2058 H2 HOH A 686 3.564 4.616 29.146 1.00 0.00 H +HETATM 2059 O HOH A 687 11.910 8.038 0.300 1.00 0.00 O +HETATM 2060 H1 HOH A 687 12.302 8.243 -0.549 1.00 0.00 H +HETATM 2061 H2 HOH A 687 12.656 7.841 0.868 1.00 0.00 H +HETATM 2062 O HOH A 688 22.790 22.547 3.785 1.00 0.00 O +HETATM 2063 H1 HOH A 688 22.785 21.877 4.468 1.00 0.00 H +HETATM 2064 H2 HOH A 688 22.976 23.362 4.250 1.00 0.00 H +HETATM 2065 O HOH A 689 4.835 4.658 19.591 1.00 0.00 O +HETATM 2066 H1 HOH A 689 4.721 3.762 19.908 1.00 0.00 H +HETATM 2067 H2 HOH A 689 4.633 5.208 20.349 1.00 0.00 H +HETATM 2068 O HOH A 690 18.263 29.876 7.103 1.00 0.00 O +HETATM 2069 H1 HOH A 690 17.732 30.666 7.198 1.00 0.00 H +HETATM 2070 H2 HOH A 690 17.663 29.226 6.736 1.00 0.00 H +HETATM 2071 O HOH A 691 11.986 11.823 5.775 1.00 0.00 O +HETATM 2072 H1 HOH A 691 11.528 11.134 5.293 1.00 0.00 H +HETATM 2073 H2 HOH A 691 11.979 11.524 6.685 1.00 0.00 H +HETATM 2074 O HOH A 692 18.289 20.270 2.051 1.00 0.00 O +HETATM 2075 H1 HOH A 692 17.765 19.471 2.113 1.00 0.00 H +HETATM 2076 H2 HOH A 692 17.644 20.973 1.965 1.00 0.00 H +HETATM 2077 O HOH A 693 22.866 11.322 29.204 1.00 0.00 O +HETATM 2078 H1 HOH A 693 23.437 11.230 28.442 1.00 0.00 H +HETATM 2079 H2 HOH A 693 21.980 11.291 28.845 1.00 0.00 H +HETATM 2080 O HOH A 694 17.739 6.997 13.545 1.00 0.00 O +HETATM 2081 H1 HOH A 694 17.504 6.069 13.545 1.00 0.00 H +HETATM 2082 H2 HOH A 694 17.624 7.274 14.454 1.00 0.00 H +HETATM 2083 O HOH A 695 24.099 24.184 30.552 1.00 0.00 O +HETATM 2084 H1 HOH A 695 23.166 24.043 30.388 1.00 0.00 H +HETATM 2085 H2 HOH A 695 24.290 23.649 31.322 1.00 0.00 H +HETATM 2086 O HOH A 696 4.910 25.798 5.624 1.00 0.00 O +HETATM 2087 H1 HOH A 696 4.363 26.245 6.270 1.00 0.00 H +HETATM 2088 H2 HOH A 696 5.219 26.496 5.047 1.00 0.00 H +HETATM 2089 O HOH A 697 7.273 13.253 25.317 1.00 0.00 O +HETATM 2090 H1 HOH A 697 7.065 12.420 25.740 1.00 0.00 H +HETATM 2091 H2 HOH A 697 8.158 13.135 24.975 1.00 0.00 H +HETATM 2092 O HOH A 698 25.947 6.222 9.621 1.00 0.00 O +HETATM 2093 H1 HOH A 698 25.998 5.409 9.120 1.00 0.00 H +HETATM 2094 H2 HOH A 698 26.266 6.895 9.020 1.00 0.00 H +HETATM 2095 O HOH A 699 13.459 8.218 7.267 1.00 0.00 O +HETATM 2096 H1 HOH A 699 14.353 8.493 7.470 1.00 0.00 H +HETATM 2097 H2 HOH A 699 12.996 8.270 8.103 1.00 0.00 H +HETATM 2098 O HOH A 700 29.814 25.380 26.557 1.00 0.00 O +HETATM 2099 H1 HOH A 700 29.278 25.869 25.933 1.00 0.00 H +HETATM 2100 H2 HOH A 700 29.772 24.474 26.250 1.00 0.00 H +HETATM 2101 O HOH A 701 20.711 10.393 25.279 1.00 0.00 O +HETATM 2102 H1 HOH A 701 20.427 10.628 26.162 1.00 0.00 H +HETATM 2103 H2 HOH A 701 21.656 10.258 25.359 1.00 0.00 H +HETATM 2104 O HOH A 702 22.903 21.004 27.040 1.00 0.00 O +HETATM 2105 H1 HOH A 702 22.442 20.869 27.868 1.00 0.00 H +HETATM 2106 H2 HOH A 702 22.604 20.288 26.479 1.00 0.00 H +HETATM 2107 O HOH A 703 21.244 24.869 19.552 1.00 0.00 O +HETATM 2108 H1 HOH A 703 20.640 25.610 19.600 1.00 0.00 H +HETATM 2109 H2 HOH A 703 20.706 24.107 19.766 1.00 0.00 H +HETATM 2110 O HOH A 704 7.931 12.802 7.589 1.00 0.00 O +HETATM 2111 H1 HOH A 704 8.234 12.401 6.774 1.00 0.00 H +HETATM 2112 H2 HOH A 704 8.127 12.152 8.263 1.00 0.00 H +HETATM 2113 O HOH A 705 9.692 22.273 6.092 1.00 0.00 O +HETATM 2114 H1 HOH A 705 8.862 22.484 5.665 1.00 0.00 H +HETATM 2115 H2 HOH A 705 9.450 21.690 6.812 1.00 0.00 H +HETATM 2116 O HOH A 706 25.975 27.508 1.625 1.00 0.00 O +HETATM 2117 H1 HOH A 706 26.684 28.011 2.025 1.00 0.00 H +HETATM 2118 H2 HOH A 706 26.317 27.250 0.769 1.00 0.00 H +HETATM 2119 O HOH A 707 5.703 14.595 30.247 1.00 0.00 O +HETATM 2120 H1 HOH A 707 5.765 15.287 29.589 1.00 0.00 H +HETATM 2121 H2 HOH A 707 6.579 14.550 30.631 1.00 0.00 H +HETATM 2122 O HOH A 708 9.853 19.813 15.389 1.00 0.00 O +HETATM 2123 H1 HOH A 708 9.513 19.892 16.281 1.00 0.00 H +HETATM 2124 H2 HOH A 708 10.640 20.358 15.384 1.00 0.00 H +HETATM 2125 O HOH A 709 2.395 19.356 4.187 1.00 0.00 O +HETATM 2126 H1 HOH A 709 2.707 18.815 4.913 1.00 0.00 H +HETATM 2127 H2 HOH A 709 3.099 19.316 3.539 1.00 0.00 H +HETATM 2128 O HOH A 710 20.148 23.552 14.908 1.00 0.00 O +HETATM 2129 H1 HOH A 710 20.343 22.781 15.440 1.00 0.00 H +HETATM 2130 H2 HOH A 710 20.102 23.220 14.012 1.00 0.00 H +HETATM 2131 O HOH A 711 19.169 8.193 24.754 1.00 0.00 O +HETATM 2132 H1 HOH A 711 19.695 8.980 24.895 1.00 0.00 H +HETATM 2133 H2 HOH A 711 19.629 7.507 25.238 1.00 0.00 H +HETATM 2134 O HOH A 712 31.044 20.306 0.884 1.00 0.00 O +HETATM 2135 H1 HOH A 712 31.331 21.055 1.405 1.00 0.00 H +HETATM 2136 H2 HOH A 712 30.096 20.416 0.806 1.00 0.00 H +HETATM 2137 O HOH A 713 5.552 13.922 7.252 1.00 0.00 O +HETATM 2138 H1 HOH A 713 5.410 14.302 8.119 1.00 0.00 H +HETATM 2139 H2 HOH A 713 6.463 13.628 7.266 1.00 0.00 H +HETATM 2140 O HOH A 714 4.289 21.313 11.636 1.00 0.00 O +HETATM 2141 H1 HOH A 714 3.618 20.668 11.410 1.00 0.00 H +HETATM 2142 H2 HOH A 714 3.853 22.158 11.534 1.00 0.00 H +HETATM 2143 O HOH A 715 29.565 28.864 24.921 1.00 0.00 O +HETATM 2144 H1 HOH A 715 28.930 28.148 24.892 1.00 0.00 H +HETATM 2145 H2 HOH A 715 30.417 28.430 24.893 1.00 0.00 H +HETATM 2146 O HOH A 716 25.177 11.101 27.298 1.00 0.00 O +HETATM 2147 H1 HOH A 716 25.899 10.476 27.353 1.00 0.00 H +HETATM 2148 H2 HOH A 716 25.452 11.834 27.849 1.00 0.00 H +HETATM 2149 O HOH A 717 26.895 5.566 12.137 1.00 0.00 O +HETATM 2150 H1 HOH A 717 26.567 5.927 11.314 1.00 0.00 H +HETATM 2151 H2 HOH A 717 27.768 5.236 11.924 1.00 0.00 H +HETATM 2152 O HOH A 718 26.700 6.745 18.293 1.00 0.00 O +HETATM 2153 H1 HOH A 718 26.373 7.539 18.716 1.00 0.00 H +HETATM 2154 H2 HOH A 718 27.627 6.923 18.133 1.00 0.00 H +HETATM 2155 O HOH A 719 11.248 10.332 14.580 1.00 0.00 O +HETATM 2156 H1 HOH A 719 11.057 11.246 14.790 1.00 0.00 H +HETATM 2157 H2 HOH A 719 10.904 10.211 13.696 1.00 0.00 H +HETATM 2158 O HOH A 720 23.743 26.019 19.628 1.00 0.00 O +HETATM 2159 H1 HOH A 720 23.627 26.705 18.970 1.00 0.00 H +HETATM 2160 H2 HOH A 720 22.934 25.509 19.588 1.00 0.00 H +HETATM 2161 O HOH A 721 23.822 11.905 4.452 1.00 0.00 O +HETATM 2162 H1 HOH A 721 22.982 11.454 4.366 1.00 0.00 H +HETATM 2163 H2 HOH A 721 23.629 12.672 4.991 1.00 0.00 H +HETATM 2164 O HOH A 722 3.788 11.908 6.013 1.00 0.00 O +HETATM 2165 H1 HOH A 722 3.019 12.377 5.689 1.00 0.00 H +HETATM 2166 H2 HOH A 722 4.361 12.594 6.354 1.00 0.00 H +HETATM 2167 O HOH A 723 18.381 13.872 0.496 1.00 0.00 O +HETATM 2168 H1 HOH A 723 19.328 13.760 0.584 1.00 0.00 H +HETATM 2169 H2 HOH A 723 18.041 13.737 1.380 1.00 0.00 H +HETATM 2170 O HOH A 724 20.249 3.166 21.132 1.00 0.00 O +HETATM 2171 H1 HOH A 724 20.911 3.576 20.575 1.00 0.00 H +HETATM 2172 H2 HOH A 724 19.925 2.428 20.616 1.00 0.00 H +HETATM 2173 O HOH A 725 5.183 10.240 4.398 1.00 0.00 O +HETATM 2174 H1 HOH A 725 4.589 10.753 4.946 1.00 0.00 H +HETATM 2175 H2 HOH A 725 5.838 9.900 5.008 1.00 0.00 H +HETATM 2176 O HOH A 726 21.617 29.886 21.964 1.00 0.00 O +HETATM 2177 H1 HOH A 726 22.413 30.378 22.167 1.00 0.00 H +HETATM 2178 H2 HOH A 726 21.505 29.993 21.019 1.00 0.00 H +HETATM 2179 O HOH A 727 8.792 25.616 24.723 1.00 0.00 O +HETATM 2180 H1 HOH A 727 8.765 25.079 25.515 1.00 0.00 H +HETATM 2181 H2 HOH A 727 7.941 26.054 24.701 1.00 0.00 H +HETATM 2182 O HOH A 728 8.730 9.489 16.741 1.00 0.00 O +HETATM 2183 H1 HOH A 728 8.854 10.307 17.223 1.00 0.00 H +HETATM 2184 H2 HOH A 728 8.473 9.766 15.862 1.00 0.00 H +HETATM 2185 O HOH A 729 7.792 15.151 11.224 1.00 0.00 O +HETATM 2186 H1 HOH A 729 8.164 16.028 11.127 1.00 0.00 H +HETATM 2187 H2 HOH A 729 8.526 14.560 11.059 1.00 0.00 H +HETATM 2188 O HOH A 730 23.443 8.071 13.510 1.00 0.00 O +HETATM 2189 H1 HOH A 730 23.581 7.852 12.589 1.00 0.00 H +HETATM 2190 H2 HOH A 730 23.232 9.005 13.506 1.00 0.00 H +HETATM 2191 O HOH A 731 21.511 27.894 1.453 1.00 0.00 O +HETATM 2192 H1 HOH A 731 21.429 27.512 0.580 1.00 0.00 H +HETATM 2193 H2 HOH A 731 21.577 27.141 2.040 1.00 0.00 H +HETATM 2194 O HOH A 732 30.339 17.396 9.293 1.00 0.00 O +HETATM 2195 H1 HOH A 732 30.923 16.637 9.323 1.00 0.00 H +HETATM 2196 H2 HOH A 732 30.192 17.621 10.212 1.00 0.00 H +HETATM 2197 O HOH A 733 0.212 13.558 2.751 1.00 0.00 O +HETATM 2198 H1 HOH A 733 0.191 12.779 2.195 1.00 0.00 H +HETATM 2199 H2 HOH A 733 0.124 14.291 2.141 1.00 0.00 H +HETATM 2200 O HOH A 734 27.963 2.764 10.335 1.00 0.00 O +HETATM 2201 H1 HOH A 734 27.657 2.218 11.059 1.00 0.00 H +HETATM 2202 H2 HOH A 734 28.601 3.355 10.734 1.00 0.00 H +HETATM 2203 O HOH A 735 6.037 5.792 30.313 1.00 0.00 O +HETATM 2204 H1 HOH A 735 6.673 5.986 29.625 1.00 0.00 H +HETATM 2205 H2 HOH A 735 6.142 6.504 30.945 1.00 0.00 H +HETATM 2206 O HOH A 736 16.858 1.126 15.490 1.00 0.00 O +HETATM 2207 H1 HOH A 736 17.450 0.996 14.749 1.00 0.00 H +HETATM 2208 H2 HOH A 736 15.990 1.202 15.093 1.00 0.00 H +HETATM 2209 O HOH A 737 24.665 17.014 10.368 1.00 0.00 O +HETATM 2210 H1 HOH A 737 24.047 17.565 10.848 1.00 0.00 H +HETATM 2211 H2 HOH A 737 24.784 17.461 9.530 1.00 0.00 H +HETATM 2212 O HOH A 738 21.275 17.802 16.195 1.00 0.00 O +HETATM 2213 H1 HOH A 738 20.605 18.417 16.492 1.00 0.00 H +HETATM 2214 H2 HOH A 738 22.073 18.327 16.136 1.00 0.00 H +HETATM 2215 O HOH A 739 2.940 0.807 12.377 1.00 0.00 O +HETATM 2216 H1 HOH A 739 2.757 1.115 11.490 1.00 0.00 H +HETATM 2217 H2 HOH A 739 2.306 0.105 12.523 1.00 0.00 H +HETATM 2218 O HOH A 740 0.899 11.250 1.298 1.00 0.00 O +HETATM 2219 H1 HOH A 740 1.815 11.286 1.021 1.00 0.00 H +HETATM 2220 H2 HOH A 740 0.411 11.074 0.494 1.00 0.00 H +HETATM 2221 O HOH A 741 13.648 4.397 -0.292 1.00 0.00 O +HETATM 2222 H1 HOH A 741 13.254 4.529 0.570 1.00 0.00 H +HETATM 2223 H2 HOH A 741 14.506 4.816 -0.230 1.00 0.00 H +HETATM 2224 O HOH A 742 3.419 10.942 31.008 1.00 0.00 O +HETATM 2225 H1 HOH A 742 4.098 11.296 30.434 1.00 0.00 H +HETATM 2226 H2 HOH A 742 3.398 10.007 30.807 1.00 0.00 H +HETATM 2227 O HOH A 743 8.026 28.144 3.419 1.00 0.00 O +HETATM 2228 H1 HOH A 743 8.579 28.529 2.738 1.00 0.00 H +HETATM 2229 H2 HOH A 743 8.618 28.005 4.158 1.00 0.00 H +HETATM 2230 O HOH A 744 0.939 25.839 18.795 1.00 0.00 O +HETATM 2231 H1 HOH A 744 0.213 25.455 18.303 1.00 0.00 H +HETATM 2232 H2 HOH A 744 1.593 25.142 18.843 1.00 0.00 H +HETATM 2233 O HOH A 745 18.019 14.538 20.772 1.00 0.00 O +HETATM 2234 H1 HOH A 745 17.978 14.327 19.839 1.00 0.00 H +HETATM 2235 H2 HOH A 745 18.170 13.696 21.202 1.00 0.00 H +HETATM 2236 O HOH A 746 29.265 28.468 6.918 1.00 0.00 O +HETATM 2237 H1 HOH A 746 28.310 28.505 6.961 1.00 0.00 H +HETATM 2238 H2 HOH A 746 29.475 27.543 7.044 1.00 0.00 H +HETATM 2239 O HOH A 747 5.644 26.993 13.615 1.00 0.00 O +HETATM 2240 H1 HOH A 747 5.523 27.833 14.057 1.00 0.00 H +HETATM 2241 H2 HOH A 747 6.283 27.174 12.926 1.00 0.00 H +HETATM 2242 O HOH A 748 10.858 9.315 23.739 1.00 0.00 O +HETATM 2243 H1 HOH A 748 11.134 8.521 23.280 1.00 0.00 H +HETATM 2244 H2 HOH A 748 10.498 9.876 23.052 1.00 0.00 H +HETATM 2245 O HOH A 749 22.292 23.425 26.012 1.00 0.00 O +HETATM 2246 H1 HOH A 749 22.510 22.571 26.387 1.00 0.00 H +HETATM 2247 H2 HOH A 749 21.347 23.509 26.139 1.00 0.00 H +HETATM 2248 O HOH A 750 30.075 24.382 0.508 1.00 0.00 O +HETATM 2249 H1 HOH A 750 29.456 23.861 -0.004 1.00 0.00 H +HETATM 2250 H2 HOH A 750 30.550 24.898 -0.143 1.00 0.00 H +HETATM 2251 O HOH A 751 22.487 1.274 7.656 1.00 0.00 O +HETATM 2252 H1 HOH A 751 23.428 1.439 7.712 1.00 0.00 H +HETATM 2253 H2 HOH A 751 22.420 0.357 7.389 1.00 0.00 H +HETATM 2254 O HOH A 752 18.504 6.844 3.952 1.00 0.00 O +HETATM 2255 H1 HOH A 752 19.451 6.984 3.926 1.00 0.00 H +HETATM 2256 H2 HOH A 752 18.398 5.995 4.381 1.00 0.00 H +HETATM 2257 O HOH A 753 19.670 11.124 3.023 1.00 0.00 O +HETATM 2258 H1 HOH A 753 19.025 11.831 3.003 1.00 0.00 H +HETATM 2259 H2 HOH A 753 19.870 10.956 2.102 1.00 0.00 H +HETATM 2260 O HOH A 754 29.278 13.121 16.403 1.00 0.00 O +HETATM 2261 H1 HOH A 754 29.339 12.941 17.342 1.00 0.00 H +HETATM 2262 H2 HOH A 754 29.056 12.277 16.011 1.00 0.00 H +HETATM 2263 O HOH A 755 7.393 21.540 20.910 1.00 0.00 O +HETATM 2264 H1 HOH A 755 7.583 20.646 20.627 1.00 0.00 H +HETATM 2265 H2 HOH A 755 7.821 22.094 20.257 1.00 0.00 H +HETATM 2266 O HOH A 756 5.912 8.119 18.751 1.00 0.00 O +HETATM 2267 H1 HOH A 756 5.761 9.062 18.689 1.00 0.00 H +HETATM 2268 H2 HOH A 756 6.423 8.010 19.554 1.00 0.00 H +HETATM 2269 O HOH A 757 12.853 8.824 4.791 1.00 0.00 O +HETATM 2270 H1 HOH A 757 13.026 8.605 5.706 1.00 0.00 H +HETATM 2271 H2 HOH A 757 13.666 9.223 4.481 1.00 0.00 H +HETATM 2272 O HOH A 758 22.466 21.555 12.437 1.00 0.00 O +HETATM 2273 H1 HOH A 758 21.609 21.960 12.301 1.00 0.00 H +HETATM 2274 H2 HOH A 758 22.714 21.812 13.325 1.00 0.00 H +HETATM 2275 O HOH A 759 27.325 2.381 18.023 1.00 0.00 O +HETATM 2276 H1 HOH A 759 27.959 3.095 17.956 1.00 0.00 H +HETATM 2277 H2 HOH A 759 26.992 2.272 17.132 1.00 0.00 H +HETATM 2278 O HOH A 760 24.024 15.923 1.911 1.00 0.00 O +HETATM 2279 H1 HOH A 760 24.540 15.117 1.942 1.00 0.00 H +HETATM 2280 H2 HOH A 760 23.965 16.134 0.979 1.00 0.00 H +HETATM 2281 O HOH A 761 8.354 3.002 26.869 1.00 0.00 O +HETATM 2282 H1 HOH A 761 8.461 3.460 26.035 1.00 0.00 H +HETATM 2283 H2 HOH A 761 9.238 2.717 27.102 1.00 0.00 H +HETATM 2284 O HOH A 762 5.815 10.881 18.726 1.00 0.00 O +HETATM 2285 H1 HOH A 762 5.471 11.248 17.912 1.00 0.00 H +HETATM 2286 H2 HOH A 762 6.109 11.643 19.227 1.00 0.00 H +HETATM 2287 O HOH A 763 1.571 11.829 17.414 1.00 0.00 O +HETATM 2288 H1 HOH A 763 1.046 12.371 16.825 1.00 0.00 H +HETATM 2289 H2 HOH A 763 1.985 12.455 18.009 1.00 0.00 H +HETATM 2290 O HOH A 764 7.865 27.853 7.559 1.00 0.00 O +HETATM 2291 H1 HOH A 764 7.297 27.260 8.052 1.00 0.00 H +HETATM 2292 H2 HOH A 764 8.478 27.276 7.104 1.00 0.00 H +HETATM 2293 O HOH A 765 17.431 26.707 17.905 1.00 0.00 O +HETATM 2294 H1 HOH A 765 17.728 26.054 17.272 1.00 0.00 H +HETATM 2295 H2 HOH A 765 18.168 27.312 17.991 1.00 0.00 H +HETATM 2296 O HOH A 766 3.841 5.069 22.150 1.00 0.00 O +HETATM 2297 H1 HOH A 766 4.283 5.615 22.801 1.00 0.00 H +HETATM 2298 H2 HOH A 766 3.735 4.220 22.581 1.00 0.00 H +HETATM 2299 O HOH A 767 15.442 1.111 19.895 1.00 0.00 O +HETATM 2300 H1 HOH A 767 16.091 0.409 19.848 1.00 0.00 H +HETATM 2301 H2 HOH A 767 15.152 1.110 20.807 1.00 0.00 H +HETATM 2302 O HOH A 768 19.246 22.848 5.422 1.00 0.00 O +HETATM 2303 H1 HOH A 768 19.002 23.410 4.687 1.00 0.00 H +HETATM 2304 H2 HOH A 768 19.606 22.060 5.013 1.00 0.00 H +HETATM 2305 O HOH A 769 17.549 12.519 9.529 1.00 0.00 O +HETATM 2306 H1 HOH A 769 16.932 11.870 9.867 1.00 0.00 H +HETATM 2307 H2 HOH A 769 17.208 13.358 9.838 1.00 0.00 H +HETATM 2308 O HOH A 770 2.649 24.598 14.241 1.00 0.00 O +HETATM 2309 H1 HOH A 770 3.253 25.204 14.671 1.00 0.00 H +HETATM 2310 H2 HOH A 770 2.449 23.943 14.911 1.00 0.00 H +HETATM 2311 O HOH A 771 11.514 30.748 7.036 1.00 0.00 O +HETATM 2312 H1 HOH A 771 12.080 31.128 7.708 1.00 0.00 H +HETATM 2313 H2 HOH A 771 11.384 29.843 7.316 1.00 0.00 H +HETATM 2314 O HOH A 772 9.796 6.535 1.043 1.00 0.00 O +HETATM 2315 H1 HOH A 772 9.850 5.741 0.511 1.00 0.00 H +HETATM 2316 H2 HOH A 772 10.571 7.041 0.798 1.00 0.00 H +HETATM 2317 O HOH A 773 16.860 5.202 24.238 1.00 0.00 O +HETATM 2318 H1 HOH A 773 17.675 5.506 24.637 1.00 0.00 H +HETATM 2319 H2 HOH A 773 17.122 4.868 23.380 1.00 0.00 H +HETATM 2320 O HOH A 774 11.579 27.317 20.763 1.00 0.00 O +HETATM 2321 H1 HOH A 774 10.783 27.094 21.246 1.00 0.00 H +HETATM 2322 H2 HOH A 774 11.375 28.148 20.335 1.00 0.00 H +HETATM 2323 O HOH A 775 14.299 26.198 11.336 1.00 0.00 O +HETATM 2324 H1 HOH A 775 13.452 26.286 11.774 1.00 0.00 H +HETATM 2325 H2 HOH A 775 14.924 26.060 12.048 1.00 0.00 H +HETATM 2326 O HOH A 776 13.431 22.404 30.168 1.00 0.00 O +HETATM 2327 H1 HOH A 776 13.696 23.125 29.596 1.00 0.00 H +HETATM 2328 H2 HOH A 776 12.724 22.767 30.701 1.00 0.00 H +HETATM 2329 O HOH A 777 9.805 21.319 10.746 1.00 0.00 O +HETATM 2330 H1 HOH A 777 9.677 22.258 10.884 1.00 0.00 H +HETATM 2331 H2 HOH A 777 9.429 21.150 9.882 1.00 0.00 H +HETATM 2332 O HOH A 778 21.409 6.212 7.212 1.00 0.00 O +HETATM 2333 H1 HOH A 778 21.539 6.214 8.160 1.00 0.00 H +HETATM 2334 H2 HOH A 778 21.866 5.429 6.908 1.00 0.00 H +HETATM 2335 O HOH A 779 15.810 10.684 10.220 1.00 0.00 O +HETATM 2336 H1 HOH A 779 15.555 9.986 9.617 1.00 0.00 H +HETATM 2337 H2 HOH A 779 16.285 10.235 10.920 1.00 0.00 H +HETATM 2338 O HOH A 780 5.458 9.212 15.198 1.00 0.00 O +HETATM 2339 H1 HOH A 780 5.140 9.921 15.757 1.00 0.00 H +HETATM 2340 H2 HOH A 780 6.369 9.442 15.015 1.00 0.00 H +HETATM 2341 O HOH A 781 14.542 25.479 0.184 1.00 0.00 O +HETATM 2342 H1 HOH A 781 15.022 26.286 0.002 1.00 0.00 H +HETATM 2343 H2 HOH A 781 14.135 25.628 1.037 1.00 0.00 H +HETATM 2344 O HOH A 782 0.546 4.521 2.479 1.00 0.00 O +HETATM 2345 H1 HOH A 782 0.261 5.423 2.624 1.00 0.00 H +HETATM 2346 H2 HOH A 782 1.280 4.401 3.082 1.00 0.00 H +HETATM 2347 O HOH A 783 10.902 20.778 3.313 1.00 0.00 O +HETATM 2348 H1 HOH A 783 10.460 20.125 3.856 1.00 0.00 H +HETATM 2349 H2 HOH A 783 10.808 21.597 3.800 1.00 0.00 H +HETATM 2350 O HOH A 784 23.967 8.876 6.825 1.00 0.00 O +HETATM 2351 H1 HOH A 784 23.169 9.058 7.322 1.00 0.00 H +HETATM 2352 H2 HOH A 784 24.489 9.674 6.909 1.00 0.00 H +HETATM 2353 O HOH A 785 14.794 20.145 0.727 1.00 0.00 O +HETATM 2354 H1 HOH A 785 15.048 19.355 0.249 1.00 0.00 H +HETATM 2355 H2 HOH A 785 14.221 20.617 0.124 1.00 0.00 H +HETATM 2356 O HOH A 786 3.243 23.753 10.985 1.00 0.00 O +HETATM 2357 H1 HOH A 786 3.018 23.663 10.059 1.00 0.00 H +HETATM 2358 H2 HOH A 786 2.466 24.146 11.384 1.00 0.00 H +HETATM 2359 O HOH A 787 17.059 15.409 10.021 1.00 0.00 O +HETATM 2360 H1 HOH A 787 16.542 16.045 9.526 1.00 0.00 H +HETATM 2361 H2 HOH A 787 16.746 15.494 10.921 1.00 0.00 H +HETATM 2362 O HOH A 788 19.978 20.106 18.439 1.00 0.00 O +HETATM 2363 H1 HOH A 788 20.016 20.051 19.394 1.00 0.00 H +HETATM 2364 H2 HOH A 788 19.168 19.652 18.204 1.00 0.00 H +HETATM 2365 O HOH A 789 27.389 14.048 12.754 1.00 0.00 O +HETATM 2366 H1 HOH A 789 27.856 14.615 13.368 1.00 0.00 H +HETATM 2367 H2 HOH A 789 27.195 14.613 12.006 1.00 0.00 H +HETATM 2368 O HOH A 790 0.763 7.544 27.813 1.00 0.00 O +HETATM 2369 H1 HOH A 790 0.112 6.847 27.730 1.00 0.00 H +HETATM 2370 H2 HOH A 790 0.904 7.630 28.756 1.00 0.00 H +HETATM 2371 O HOH A 791 11.295 21.781 19.117 1.00 0.00 O +HETATM 2372 H1 HOH A 791 11.212 22.549 19.683 1.00 0.00 H +HETATM 2373 H2 HOH A 791 11.732 22.108 18.331 1.00 0.00 H +HETATM 2374 O HOH A 792 13.880 19.212 14.511 1.00 0.00 O +HETATM 2375 H1 HOH A 792 13.600 19.619 15.331 1.00 0.00 H +HETATM 2376 H2 HOH A 792 14.328 19.913 14.036 1.00 0.00 H +HETATM 2377 O HOH A 793 0.167 17.221 21.809 1.00 0.00 O +HETATM 2378 H1 HOH A 793 0.766 16.530 21.526 1.00 0.00 H +HETATM 2379 H2 HOH A 793 -0.661 16.769 21.972 1.00 0.00 H +HETATM 2380 O HOH A 794 10.480 29.763 29.688 1.00 0.00 O +HETATM 2381 H1 HOH A 794 10.223 29.183 28.972 1.00 0.00 H +HETATM 2382 H2 HOH A 794 11.402 29.558 29.845 1.00 0.00 H +HETATM 2383 O HOH A 795 1.307 29.388 20.850 1.00 0.00 O +HETATM 2384 H1 HOH A 795 0.942 28.522 21.035 1.00 0.00 H +HETATM 2385 H2 HOH A 795 0.973 29.608 19.981 1.00 0.00 H +HETATM 2386 O HOH A 796 29.075 14.102 7.072 1.00 0.00 O +HETATM 2387 H1 HOH A 796 29.593 13.456 6.591 1.00 0.00 H +HETATM 2388 H2 HOH A 796 28.820 14.745 6.411 1.00 0.00 H +HETATM 2389 O HOH A 797 8.433 6.313 10.467 1.00 0.00 O +HETATM 2390 H1 HOH A 797 7.587 6.100 10.861 1.00 0.00 H +HETATM 2391 H2 HOH A 797 8.439 5.833 9.639 1.00 0.00 H +HETATM 2392 O HOH A 798 4.943 8.243 28.671 1.00 0.00 O +HETATM 2393 H1 HOH A 798 4.350 7.825 28.046 1.00 0.00 H +HETATM 2394 H2 HOH A 798 4.440 8.292 29.484 1.00 0.00 H +HETATM 2395 O HOH A 799 26.811 3.988 8.235 1.00 0.00 O +HETATM 2396 H1 HOH A 799 27.325 3.518 8.892 1.00 0.00 H +HETATM 2397 H2 HOH A 799 27.448 4.241 7.567 1.00 0.00 H +HETATM 2398 O HOH A 800 8.489 13.664 3.704 1.00 0.00 O +HETATM 2399 H1 HOH A 800 8.255 12.870 4.185 1.00 0.00 H +HETATM 2400 H2 HOH A 800 9.388 13.851 3.973 1.00 0.00 H +HETATM 2401 O HOH A 801 2.903 0.675 2.264 1.00 0.00 O +HETATM 2402 H1 HOH A 801 3.648 1.177 2.596 1.00 0.00 H +HETATM 2403 H2 HOH A 801 2.700 1.078 1.419 1.00 0.00 H +HETATM 2404 O HOH A 802 16.842 1.430 6.953 1.00 0.00 O +HETATM 2405 H1 HOH A 802 16.076 1.900 7.284 1.00 0.00 H +HETATM 2406 H2 HOH A 802 17.010 1.818 6.095 1.00 0.00 H +HETATM 2407 O HOH A 803 21.047 23.624 2.031 1.00 0.00 O +HETATM 2408 H1 HOH A 803 21.664 23.018 2.441 1.00 0.00 H +HETATM 2409 H2 HOH A 803 21.286 24.483 2.379 1.00 0.00 H +HETATM 2410 O HOH A 804 11.009 5.283 7.527 1.00 0.00 O +HETATM 2411 H1 HOH A 804 10.863 4.612 8.193 1.00 0.00 H +HETATM 2412 H2 HOH A 804 10.130 5.565 7.274 1.00 0.00 H +HETATM 2413 O HOH A 805 28.163 12.648 19.111 1.00 0.00 O +HETATM 2414 H1 HOH A 805 27.264 12.402 18.893 1.00 0.00 H +HETATM 2415 H2 HOH A 805 28.511 11.891 19.583 1.00 0.00 H +HETATM 2416 O HOH A 806 0.484 29.776 18.357 1.00 0.00 O +HETATM 2417 H1 HOH A 806 0.073 30.617 18.554 1.00 0.00 H +HETATM 2418 H2 HOH A 806 -0.065 29.396 17.671 1.00 0.00 H +HETATM 2419 O HOH A 807 19.992 20.803 3.972 1.00 0.00 O +HETATM 2420 H1 HOH A 807 20.857 20.463 3.745 1.00 0.00 H +HETATM 2421 H2 HOH A 807 19.472 20.685 3.177 1.00 0.00 H +HETATM 2422 O HOH A 808 20.239 9.623 12.303 1.00 0.00 O +HETATM 2423 H1 HOH A 808 19.986 10.545 12.330 1.00 0.00 H +HETATM 2424 H2 HOH A 808 21.175 9.624 12.504 1.00 0.00 H +HETATM 2425 O HOH A 809 27.475 18.761 24.358 1.00 0.00 O +HETATM 2426 H1 HOH A 809 27.333 19.582 23.886 1.00 0.00 H +HETATM 2427 H2 HOH A 809 27.010 18.103 23.842 1.00 0.00 H +HETATM 2428 O HOH A 810 2.056 27.301 0.691 1.00 0.00 O +HETATM 2429 H1 HOH A 810 1.315 27.563 0.145 1.00 0.00 H +HETATM 2430 H2 HOH A 810 2.590 26.748 0.121 1.00 0.00 H +HETATM 2431 O HOH A 811 2.595 23.022 21.547 1.00 0.00 O +HETATM 2432 H1 HOH A 811 3.483 22.913 21.886 1.00 0.00 H +HETATM 2433 H2 HOH A 811 2.116 23.445 22.259 1.00 0.00 H +HETATM 2434 O HOH A 812 0.560 1.929 26.657 1.00 0.00 O +HETATM 2435 H1 HOH A 812 -0.146 1.312 26.468 1.00 0.00 H +HETATM 2436 H2 HOH A 812 0.153 2.601 27.204 1.00 0.00 H +HETATM 2437 O HOH A 813 2.707 19.431 10.837 1.00 0.00 O +HETATM 2438 H1 HOH A 813 2.361 18.710 11.362 1.00 0.00 H +HETATM 2439 H2 HOH A 813 2.266 19.346 9.992 1.00 0.00 H +HETATM 2440 O HOH A 814 25.968 10.925 7.212 1.00 0.00 O +HETATM 2441 H1 HOH A 814 26.481 10.618 7.960 1.00 0.00 H +HETATM 2442 H2 HOH A 814 26.200 11.850 7.126 1.00 0.00 H +HETATM 2443 O HOH A 815 0.230 20.072 12.979 1.00 0.00 O +HETATM 2444 H1 HOH A 815 -0.230 20.119 13.817 1.00 0.00 H +HETATM 2445 H2 HOH A 815 1.128 20.331 13.184 1.00 0.00 H +HETATM 2446 O HOH A 816 9.049 12.051 17.800 1.00 0.00 O +HETATM 2447 H1 HOH A 816 8.370 12.487 18.314 1.00 0.00 H +HETATM 2448 H2 HOH A 816 9.718 12.722 17.667 1.00 0.00 H +HETATM 2449 O HOH A 817 11.395 23.483 1.305 1.00 0.00 O +HETATM 2450 H1 HOH A 817 10.808 24.229 1.182 1.00 0.00 H +HETATM 2451 H2 HOH A 817 11.488 23.404 2.254 1.00 0.00 H +HETATM 2452 O HOH A 818 5.438 27.075 17.665 1.00 0.00 O +HETATM 2453 H1 HOH A 818 5.473 27.650 16.901 1.00 0.00 H +HETATM 2454 H2 HOH A 818 4.611 27.296 18.094 1.00 0.00 H +HETATM 2455 O HOH A 819 9.689 8.426 28.155 1.00 0.00 O +HETATM 2456 H1 HOH A 819 9.577 9.352 28.371 1.00 0.00 H +HETATM 2457 H2 HOH A 819 9.504 8.374 27.218 1.00 0.00 H +HETATM 2458 O HOH A 820 28.107 27.723 11.683 1.00 0.00 O +HETATM 2459 H1 HOH A 820 27.342 27.702 12.258 1.00 0.00 H +HETATM 2460 H2 HOH A 820 28.109 28.609 11.319 1.00 0.00 H +HETATM 2461 O HOH A 821 25.125 18.595 28.490 1.00 0.00 O +HETATM 2462 H1 HOH A 821 25.916 18.892 28.039 1.00 0.00 H +HETATM 2463 H2 HOH A 821 24.796 19.376 28.937 1.00 0.00 H +HETATM 2464 O HOH A 822 20.586 26.780 7.518 1.00 0.00 O +HETATM 2465 H1 HOH A 822 20.363 25.850 7.484 1.00 0.00 H +HETATM 2466 H2 HOH A 822 21.482 26.800 7.856 1.00 0.00 H +HETATM 2467 O HOH A 823 16.465 23.601 16.451 1.00 0.00 O +HETATM 2468 H1 HOH A 823 17.097 24.203 16.058 1.00 0.00 H +HETATM 2469 H2 HOH A 823 16.725 23.547 17.371 1.00 0.00 H +HETATM 2470 O HOH A 824 20.849 18.412 10.398 1.00 0.00 O +HETATM 2471 H1 HOH A 824 20.208 18.981 10.824 1.00 0.00 H +HETATM 2472 H2 HOH A 824 20.346 17.644 10.128 1.00 0.00 H +HETATM 2473 O HOH A 825 7.823 30.047 19.583 1.00 0.00 O +HETATM 2474 H1 HOH A 825 8.455 30.599 19.124 1.00 0.00 H +HETATM 2475 H2 HOH A 825 8.151 30.003 20.482 1.00 0.00 H +HETATM 2476 O HOH A 826 1.287 19.062 8.323 1.00 0.00 O +HETATM 2477 H1 HOH A 826 0.658 18.376 8.547 1.00 0.00 H +HETATM 2478 H2 HOH A 826 1.848 18.664 7.657 1.00 0.00 H +HETATM 2479 O HOH A 827 15.598 29.508 25.763 1.00 0.00 O +HETATM 2480 H1 HOH A 827 15.862 30.427 25.811 1.00 0.00 H +HETATM 2481 H2 HOH A 827 15.644 29.293 24.832 1.00 0.00 H +HETATM 2482 O HOH A 828 25.938 27.275 13.151 1.00 0.00 O +HETATM 2483 H1 HOH A 828 25.197 26.986 12.618 1.00 0.00 H +HETATM 2484 H2 HOH A 828 26.153 26.517 13.694 1.00 0.00 H +HETATM 2485 O HOH A 829 23.760 26.499 22.469 1.00 0.00 O +HETATM 2486 H1 HOH A 829 23.539 25.743 23.013 1.00 0.00 H +HETATM 2487 H2 HOH A 829 23.396 26.290 21.608 1.00 0.00 H +HETATM 2488 O HOH A 830 3.567 21.640 25.638 1.00 0.00 O +HETATM 2489 H1 HOH A 830 3.555 20.900 26.245 1.00 0.00 H +HETATM 2490 H2 HOH A 830 4.230 21.407 24.989 1.00 0.00 H +HETATM 2491 O HOH A 831 26.220 7.626 13.642 1.00 0.00 O +HETATM 2492 H1 HOH A 831 26.265 6.887 13.037 1.00 0.00 H +HETATM 2493 H2 HOH A 831 25.298 7.672 13.897 1.00 0.00 H +HETATM 2494 O HOH A 832 7.743 27.439 11.794 1.00 0.00 O +HETATM 2495 H1 HOH A 832 8.057 28.303 12.061 1.00 0.00 H +HETATM 2496 H2 HOH A 832 8.532 26.971 11.520 1.00 0.00 H +HETATM 2497 O HOH A 833 28.556 10.574 15.612 1.00 0.00 O +HETATM 2498 H1 HOH A 833 29.443 10.432 15.943 1.00 0.00 H +HETATM 2499 H2 HOH A 833 28.571 10.216 14.725 1.00 0.00 H +HETATM 2500 O HOH A 834 5.598 17.197 13.929 1.00 0.00 O +HETATM 2501 H1 HOH A 834 5.730 17.852 13.244 1.00 0.00 H +HETATM 2502 H2 HOH A 834 4.662 17.241 14.126 1.00 0.00 H +HETATM 2503 O HOH A 835 9.070 17.596 10.859 1.00 0.00 O +HETATM 2504 H1 HOH A 835 8.644 17.831 10.035 1.00 0.00 H +HETATM 2505 H2 HOH A 835 8.899 18.340 11.438 1.00 0.00 H +HETATM 2506 O HOH A 836 26.667 13.021 28.325 1.00 0.00 O +HETATM 2507 H1 HOH A 836 26.773 13.902 28.683 1.00 0.00 H +HETATM 2508 H2 HOH A 836 27.135 13.043 27.490 1.00 0.00 H +HETATM 2509 O HOH A 837 13.732 10.136 13.432 1.00 0.00 O +HETATM 2510 H1 HOH A 837 14.292 10.877 13.664 1.00 0.00 H +HETATM 2511 H2 HOH A 837 12.929 10.276 13.933 1.00 0.00 H +HETATM 2512 O HOH A 838 2.154 16.931 12.373 1.00 0.00 O +HETATM 2513 H1 HOH A 838 1.316 16.549 12.635 1.00 0.00 H +HETATM 2514 H2 HOH A 838 2.615 16.218 11.931 1.00 0.00 H +HETATM 2515 O HOH A 839 14.853 23.543 20.475 1.00 0.00 O +HETATM 2516 H1 HOH A 839 14.696 23.778 21.390 1.00 0.00 H +HETATM 2517 H2 HOH A 839 14.385 24.210 19.972 1.00 0.00 H +HETATM 2518 O HOH A 840 7.211 6.661 5.140 1.00 0.00 O +HETATM 2519 H1 HOH A 840 7.880 6.400 4.508 1.00 0.00 H +HETATM 2520 H2 HOH A 840 6.389 6.620 4.651 1.00 0.00 H +HETATM 2521 O HOH A 841 0.068 4.727 8.518 1.00 0.00 O +HETATM 2522 H1 HOH A 841 0.973 5.036 8.474 1.00 0.00 H +HETATM 2523 H2 HOH A 841 -0.374 5.359 9.085 1.00 0.00 H +HETATM 2524 O HOH A 842 24.638 20.682 22.131 1.00 0.00 O +HETATM 2525 H1 HOH A 842 24.603 21.639 22.122 1.00 0.00 H +HETATM 2526 H2 HOH A 842 24.106 20.415 21.381 1.00 0.00 H +HETATM 2527 O HOH A 843 10.486 10.058 1.397 1.00 0.00 O +HETATM 2528 H1 HOH A 843 9.563 10.053 1.142 1.00 0.00 H +HETATM 2529 H2 HOH A 843 10.832 9.231 1.062 1.00 0.00 H +HETATM 2530 O HOH A 844 23.985 1.060 2.191 1.00 0.00 O +HETATM 2531 H1 HOH A 844 24.776 1.572 2.021 1.00 0.00 H +HETATM 2532 H2 HOH A 844 24.301 0.167 2.326 1.00 0.00 H +HETATM 2533 O HOH A 845 22.755 20.522 5.577 1.00 0.00 O +HETATM 2534 H1 HOH A 845 23.622 20.344 5.942 1.00 0.00 H +HETATM 2535 H2 HOH A 845 22.156 20.405 6.315 1.00 0.00 H +HETATM 2536 O HOH A 846 10.694 19.458 29.885 1.00 0.00 O +HETATM 2537 H1 HOH A 846 10.356 20.135 30.471 1.00 0.00 H +HETATM 2538 H2 HOH A 846 10.614 18.646 30.385 1.00 0.00 H +HETATM 2539 O HOH A 847 5.740 29.312 23.670 1.00 0.00 O +HETATM 2540 H1 HOH A 847 5.344 29.799 24.392 1.00 0.00 H +HETATM 2541 H2 HOH A 847 5.098 29.367 22.963 1.00 0.00 H +HETATM 2542 O HOH A 848 6.569 18.132 16.297 1.00 0.00 O +HETATM 2543 H1 HOH A 848 6.281 17.735 15.475 1.00 0.00 H +HETATM 2544 H2 HOH A 848 7.137 17.473 16.696 1.00 0.00 H +HETATM 2545 O HOH A 849 0.411 16.492 6.280 1.00 0.00 O +HETATM 2546 H1 HOH A 849 0.249 15.949 7.052 1.00 0.00 H +HETATM 2547 H2 HOH A 849 1.364 16.575 6.242 1.00 0.00 H +HETATM 2548 O HOH A 850 10.005 26.647 10.574 1.00 0.00 O +HETATM 2549 H1 HOH A 850 10.773 26.438 11.105 1.00 0.00 H +HETATM 2550 H2 HOH A 850 10.310 26.569 9.670 1.00 0.00 H +HETATM 2551 O HOH A 851 19.042 26.749 24.568 1.00 0.00 O +HETATM 2552 H1 HOH A 851 19.029 27.265 25.374 1.00 0.00 H +HETATM 2553 H2 HOH A 851 19.844 27.022 24.122 1.00 0.00 H +HETATM 2554 O HOH A 852 11.662 6.261 4.478 1.00 0.00 O +HETATM 2555 H1 HOH A 852 11.840 5.972 5.373 1.00 0.00 H +HETATM 2556 H2 HOH A 852 12.214 7.034 4.361 1.00 0.00 H +HETATM 2557 O HOH A 853 27.378 11.413 30.340 1.00 0.00 O +HETATM 2558 H1 HOH A 853 26.736 10.703 30.309 1.00 0.00 H +HETATM 2559 H2 HOH A 853 27.087 12.028 29.667 1.00 0.00 H +HETATM 2560 O HOH A 854 7.997 18.899 20.023 1.00 0.00 O +HETATM 2561 H1 HOH A 854 8.431 18.194 20.503 1.00 0.00 H +HETATM 2562 H2 HOH A 854 7.150 18.532 19.770 1.00 0.00 H +HETATM 2563 O HOH A 855 20.146 0.924 3.610 1.00 0.00 O +HETATM 2564 H1 HOH A 855 20.310 0.243 4.262 1.00 0.00 H +HETATM 2565 H2 HOH A 855 20.043 0.448 2.786 1.00 0.00 H +HETATM 2566 O HOH A 856 19.192 4.144 15.828 1.00 0.00 O +HETATM 2567 H1 HOH A 856 18.470 4.130 15.199 1.00 0.00 H +HETATM 2568 H2 HOH A 856 19.981 4.158 15.287 1.00 0.00 H +HETATM 2569 O HOH A 857 20.542 14.367 18.102 1.00 0.00 O +HETATM 2570 H1 HOH A 857 20.795 14.958 18.812 1.00 0.00 H +HETATM 2571 H2 HOH A 857 19.626 14.582 17.926 1.00 0.00 H +HETATM 2572 O HOH A 858 30.157 1.380 19.015 1.00 0.00 O +HETATM 2573 H1 HOH A 858 29.550 1.897 18.486 1.00 0.00 H +HETATM 2574 H2 HOH A 858 29.643 1.112 19.776 1.00 0.00 H +HETATM 2575 O HOH A 859 15.454 12.102 14.076 1.00 0.00 O +HETATM 2576 H1 HOH A 859 16.375 12.360 14.029 1.00 0.00 H +HETATM 2577 H2 HOH A 859 15.184 12.335 14.964 1.00 0.00 H +HETATM 2578 O HOH A 860 25.674 26.554 8.937 1.00 0.00 O +HETATM 2579 H1 HOH A 860 25.988 27.239 8.347 1.00 0.00 H +HETATM 2580 H2 HOH A 860 26.425 25.971 9.048 1.00 0.00 H +HETATM 2581 O HOH A 861 5.517 28.211 10.468 1.00 0.00 O +HETATM 2582 H1 HOH A 861 4.802 27.576 10.478 1.00 0.00 H +HETATM 2583 H2 HOH A 861 6.293 27.703 10.705 1.00 0.00 H +HETATM 2584 O HOH A 862 3.564 19.324 27.383 1.00 0.00 O +HETATM 2585 H1 HOH A 862 2.940 18.797 26.883 1.00 0.00 H +HETATM 2586 H2 HOH A 862 3.060 19.647 28.130 1.00 0.00 H +HETATM 2587 O HOH A 863 20.953 -0.301 19.348 1.00 0.00 O +HETATM 2588 H1 HOH A 863 20.270 0.369 19.369 1.00 0.00 H +HETATM 2589 H2 HOH A 863 21.768 0.191 19.248 1.00 0.00 H +HETATM 2590 O HOH A 864 28.247 25.231 10.272 1.00 0.00 O +HETATM 2591 H1 HOH A 864 28.802 24.693 10.836 1.00 0.00 H +HETATM 2592 H2 HOH A 864 28.243 26.092 10.690 1.00 0.00 H +HETATM 2593 O HOH A 865 21.512 10.630 4.914 1.00 0.00 O +HETATM 2594 H1 HOH A 865 21.053 10.574 5.752 1.00 0.00 H +HETATM 2595 H2 HOH A 865 20.826 10.836 4.278 1.00 0.00 H +HETATM 2596 O HOH A 866 4.158 19.043 2.252 1.00 0.00 O +HETATM 2597 H1 HOH A 866 3.893 18.419 1.577 1.00 0.00 H +HETATM 2598 H2 HOH A 866 4.796 18.565 2.783 1.00 0.00 H +HETATM 2599 O HOH A 867 24.471 8.096 1.720 1.00 0.00 O +HETATM 2600 H1 HOH A 867 23.992 7.311 1.454 1.00 0.00 H +HETATM 2601 H2 HOH A 867 23.942 8.473 2.424 1.00 0.00 H +HETATM 2602 O HOH A 868 2.715 13.652 19.102 1.00 0.00 O +HETATM 2603 H1 HOH A 868 3.167 13.218 19.826 1.00 0.00 H +HETATM 2604 H2 HOH A 868 2.246 14.379 19.512 1.00 0.00 H +HETATM 2605 O HOH A 869 3.316 15.027 10.812 1.00 0.00 O +HETATM 2606 H1 HOH A 869 4.082 15.266 10.292 1.00 0.00 H +HETATM 2607 H2 HOH A 869 3.545 14.183 11.202 1.00 0.00 H +HETATM 2608 O HOH A 870 14.299 13.637 12.227 1.00 0.00 O +HETATM 2609 H1 HOH A 870 14.914 14.371 12.204 1.00 0.00 H +HETATM 2610 H2 HOH A 870 14.685 13.020 12.849 1.00 0.00 H +HETATM 2611 O HOH A 871 7.362 21.292 28.057 1.00 0.00 O +HETATM 2612 H1 HOH A 871 8.068 21.422 27.424 1.00 0.00 H +HETATM 2613 H2 HOH A 871 6.786 22.046 27.932 1.00 0.00 H +HETATM 2614 O HOH A 872 14.444 4.251 25.079 1.00 0.00 O +HETATM 2615 H1 HOH A 872 15.312 4.558 24.816 1.00 0.00 H +HETATM 2616 H2 HOH A 872 14.145 4.897 25.719 1.00 0.00 H +HETATM 2617 O HOH A 873 25.039 1.961 8.180 1.00 0.00 O +HETATM 2618 H1 HOH A 873 25.797 2.541 8.248 1.00 0.00 H +HETATM 2619 H2 HOH A 873 25.411 1.079 8.176 1.00 0.00 H +HETATM 2620 O HOH A 874 26.509 21.285 18.349 1.00 0.00 O +HETATM 2621 H1 HOH A 874 27.022 20.605 18.786 1.00 0.00 H +HETATM 2622 H2 HOH A 874 26.991 22.094 18.516 1.00 0.00 H +HETATM 2623 O HOH A 875 23.130 8.606 3.885 1.00 0.00 O +HETATM 2624 H1 HOH A 875 22.596 9.389 4.025 1.00 0.00 H +HETATM 2625 H2 HOH A 875 23.707 8.569 4.647 1.00 0.00 H +HETATM 2626 O HOH A 876 13.458 11.538 29.299 1.00 0.00 O +HETATM 2627 H1 HOH A 876 12.969 10.742 29.092 1.00 0.00 H +HETATM 2628 H2 HOH A 876 13.064 11.859 30.110 1.00 0.00 H +HETATM 2629 O HOH A 877 7.766 1.797 11.873 1.00 0.00 O +HETATM 2630 H1 HOH A 877 7.555 2.556 12.416 1.00 0.00 H +HETATM 2631 H2 HOH A 877 6.918 1.399 11.675 1.00 0.00 H +HETATM 2632 O HOH A 878 21.626 25.814 14.298 1.00 0.00 O +HETATM 2633 H1 HOH A 878 20.950 25.166 14.496 1.00 0.00 H +HETATM 2634 H2 HOH A 878 22.409 25.487 14.739 1.00 0.00 H +HETATM 2635 O HOH A 879 4.981 23.276 4.614 1.00 0.00 O +HETATM 2636 H1 HOH A 879 4.702 24.151 4.882 1.00 0.00 H +HETATM 2637 H2 HOH A 879 5.133 23.351 3.672 1.00 0.00 H +HETATM 2638 O HOH A 880 5.099 12.098 29.226 1.00 0.00 O +HETATM 2639 H1 HOH A 880 5.315 12.931 29.645 1.00 0.00 H +HETATM 2640 H2 HOH A 880 4.742 12.343 28.373 1.00 0.00 H +HETATM 2641 O HOH A 881 12.153 16.082 27.835 1.00 0.00 O +HETATM 2642 H1 HOH A 881 11.488 15.750 28.438 1.00 0.00 H +HETATM 2643 H2 HOH A 881 11.815 16.932 27.551 1.00 0.00 H +HETATM 2644 O HOH A 882 20.002 2.558 30.662 1.00 0.00 O +HETATM 2645 H1 HOH A 882 20.717 2.011 30.987 1.00 0.00 H +HETATM 2646 H2 HOH A 882 19.858 2.259 29.765 1.00 0.00 H +HETATM 2647 O HOH A 883 14.752 12.947 27.390 1.00 0.00 O +HETATM 2648 H1 HOH A 883 14.286 12.384 28.008 1.00 0.00 H +HETATM 2649 H2 HOH A 883 14.064 13.324 26.841 1.00 0.00 H +HETATM 2650 O HOH A 884 28.804 2.293 14.626 1.00 0.00 O +HETATM 2651 H1 HOH A 884 27.958 2.269 15.074 1.00 0.00 H +HETATM 2652 H2 HOH A 884 29.139 3.174 14.793 1.00 0.00 H +HETATM 2653 O HOH A 885 22.660 10.537 13.018 1.00 0.00 O +HETATM 2654 H1 HOH A 885 23.089 10.955 12.271 1.00 0.00 H +HETATM 2655 H2 HOH A 885 22.554 11.240 13.658 1.00 0.00 H +HETATM 2656 O HOH A 886 12.122 10.986 8.681 1.00 0.00 O +HETATM 2657 H1 HOH A 886 12.383 10.144 9.054 1.00 0.00 H +HETATM 2658 H2 HOH A 886 12.846 11.576 8.893 1.00 0.00 H +HETATM 2659 O HOH A 887 29.959 24.786 16.941 1.00 0.00 O +HETATM 2660 H1 HOH A 887 30.406 25.396 16.354 1.00 0.00 H +HETATM 2661 H2 HOH A 887 29.127 25.213 17.142 1.00 0.00 H +HETATM 2662 O HOH A 888 13.858 14.905 8.291 1.00 0.00 O +HETATM 2663 H1 HOH A 888 14.144 14.179 8.846 1.00 0.00 H +HETATM 2664 H2 HOH A 888 14.481 15.608 8.474 1.00 0.00 H +HETATM 2665 O HOH A 889 16.197 19.028 6.468 1.00 0.00 O +HETATM 2666 H1 HOH A 889 17.007 18.851 5.989 1.00 0.00 H +HETATM 2667 H2 HOH A 889 15.500 18.813 5.849 1.00 0.00 H +HETATM 2668 O HOH A 890 29.177 15.100 19.358 1.00 0.00 O +HETATM 2669 H1 HOH A 890 28.843 14.203 19.354 1.00 0.00 H +HETATM 2670 H2 HOH A 890 29.827 15.117 18.655 1.00 0.00 H +HETATM 2671 O HOH A 891 1.257 15.378 8.823 1.00 0.00 O +HETATM 2672 H1 HOH A 891 1.779 15.243 9.614 1.00 0.00 H +HETATM 2673 H2 HOH A 891 1.372 14.573 8.319 1.00 0.00 H +HETATM 2674 O HOH A 892 9.434 26.851 22.163 1.00 0.00 O +HETATM 2675 H1 HOH A 892 9.489 26.436 23.024 1.00 0.00 H +HETATM 2676 H2 HOH A 892 8.962 26.219 21.621 1.00 0.00 H +HETATM 2677 O HOH A 893 17.169 28.700 2.150 1.00 0.00 O +HETATM 2678 H1 HOH A 893 16.677 28.160 1.532 1.00 0.00 H +HETATM 2679 H2 HOH A 893 17.491 28.081 2.805 1.00 0.00 H +HETATM 2680 O HOH A 894 15.527 23.377 4.713 1.00 0.00 O +HETATM 2681 H1 HOH A 894 15.904 22.927 3.956 1.00 0.00 H +HETATM 2682 H2 HOH A 894 15.394 24.277 4.415 1.00 0.00 H +HETATM 2683 O HOH A 895 28.722 22.877 29.553 1.00 0.00 O +HETATM 2684 H1 HOH A 895 28.357 22.127 30.024 1.00 0.00 H +HETATM 2685 H2 HOH A 895 29.375 22.496 28.966 1.00 0.00 H +HETATM 2686 O HOH A 896 22.218 17.333 6.369 1.00 0.00 O +HETATM 2687 H1 HOH A 896 21.267 17.256 6.450 1.00 0.00 H +HETATM 2688 H2 HOH A 896 22.390 17.203 5.436 1.00 0.00 H +HETATM 2689 O HOH A 897 1.608 0.235 28.757 1.00 0.00 O +HETATM 2690 H1 HOH A 897 2.028 0.694 29.485 1.00 0.00 H +HETATM 2691 H2 HOH A 897 1.291 0.933 28.184 1.00 0.00 H +HETATM 2692 O HOH A 898 5.685 11.730 22.567 1.00 0.00 O +HETATM 2693 H1 HOH A 898 5.818 12.157 23.413 1.00 0.00 H +HETATM 2694 H2 HOH A 898 6.546 11.756 22.148 1.00 0.00 H +HETATM 2695 O HOH A 899 8.395 1.002 15.990 1.00 0.00 O +HETATM 2696 H1 HOH A 899 7.510 1.353 16.095 1.00 0.00 H +HETATM 2697 H2 HOH A 899 8.288 0.256 15.400 1.00 0.00 H +HETATM 2698 O HOH A 900 16.460 29.550 12.329 1.00 0.00 O +HETATM 2699 H1 HOH A 900 16.142 29.193 13.158 1.00 0.00 H +HETATM 2700 H2 HOH A 900 17.105 30.210 12.584 1.00 0.00 H +HETATM 2701 O HOH A 901 8.461 24.262 27.002 1.00 0.00 O +HETATM 2702 H1 HOH A 901 8.796 23.389 26.797 1.00 0.00 H +HETATM 2703 H2 HOH A 901 7.752 24.107 27.627 1.00 0.00 H +HETATM 2704 O HOH A 902 25.732 9.031 11.369 1.00 0.00 O +HETATM 2705 H1 HOH A 902 26.154 8.674 12.151 1.00 0.00 H +HETATM 2706 H2 HOH A 902 24.994 8.443 11.206 1.00 0.00 H +HETATM 2707 O HOH A 903 6.123 21.554 9.471 1.00 0.00 O +HETATM 2708 H1 HOH A 903 6.480 22.419 9.675 1.00 0.00 H +HETATM 2709 H2 HOH A 903 5.499 21.379 10.175 1.00 0.00 H +HETATM 2710 O HOH A 904 29.458 8.785 8.493 1.00 0.00 O +HETATM 2711 H1 HOH A 904 29.272 8.721 7.556 1.00 0.00 H +HETATM 2712 H2 HOH A 904 28.834 9.435 8.818 1.00 0.00 H +HETATM 2713 O HOH A 905 15.815 19.996 10.994 1.00 0.00 O +HETATM 2714 H1 HOH A 905 16.264 20.500 10.316 1.00 0.00 H +HETATM 2715 H2 HOH A 905 15.165 19.478 10.518 1.00 0.00 H +HETATM 2716 O HOH A 906 10.668 30.084 3.129 1.00 0.00 O +HETATM 2717 H1 HOH A 906 9.981 30.643 3.492 1.00 0.00 H +HETATM 2718 H2 HOH A 906 10.377 29.894 2.238 1.00 0.00 H +HETATM 2719 O HOH A 907 28.698 15.520 14.844 1.00 0.00 O +HETATM 2720 H1 HOH A 907 29.124 14.786 15.286 1.00 0.00 H +HETATM 2721 H2 HOH A 907 28.317 16.039 15.552 1.00 0.00 H +HETATM 2722 O HOH A 908 29.999 14.187 24.886 1.00 0.00 O +HETATM 2723 H1 HOH A 908 29.950 13.687 24.071 1.00 0.00 H +HETATM 2724 H2 HOH A 908 29.511 14.990 24.705 1.00 0.00 H +HETATM 2725 O HOH A 909 12.931 22.122 5.940 1.00 0.00 O +HETATM 2726 H1 HOH A 909 13.169 22.810 6.562 1.00 0.00 H +HETATM 2727 H2 HOH A 909 13.715 21.999 5.406 1.00 0.00 H +HETATM 2728 O HOH A 910 1.550 13.581 25.719 1.00 0.00 O +HETATM 2729 H1 HOH A 910 1.694 14.014 26.560 1.00 0.00 H +HETATM 2730 H2 HOH A 910 0.685 13.881 25.440 1.00 0.00 H +HETATM 2731 O HOH A 911 4.257 2.225 20.559 1.00 0.00 O +HETATM 2732 H1 HOH A 911 4.139 2.270 21.508 1.00 0.00 H +HETATM 2733 H2 HOH A 911 4.783 1.437 20.419 1.00 0.00 H +HETATM 2734 O HOH A 912 13.586 0.975 1.365 1.00 0.00 O +HETATM 2735 H1 HOH A 912 12.652 1.187 1.376 1.00 0.00 H +HETATM 2736 H2 HOH A 912 13.799 0.877 0.437 1.00 0.00 H +HETATM 2737 O HOH A 913 10.893 18.328 27.281 1.00 0.00 O +HETATM 2738 H1 HOH A 913 11.025 19.079 26.701 1.00 0.00 H +HETATM 2739 H2 HOH A 913 10.748 18.714 28.144 1.00 0.00 H +HETATM 2740 O HOH A 914 24.013 25.362 16.149 1.00 0.00 O +HETATM 2741 H1 HOH A 914 23.536 24.721 16.676 1.00 0.00 H +HETATM 2742 H2 HOH A 914 23.858 26.197 16.590 1.00 0.00 H +HETATM 2743 O HOH A 915 14.134 4.794 17.003 1.00 0.00 O +HETATM 2744 H1 HOH A 915 13.413 4.166 17.033 1.00 0.00 H +HETATM 2745 H2 HOH A 915 14.653 4.601 17.784 1.00 0.00 H +HETATM 2746 O HOH A 916 20.548 6.784 26.462 1.00 0.00 O +HETATM 2747 H1 HOH A 916 21.466 7.034 26.563 1.00 0.00 H +HETATM 2748 H2 HOH A 916 20.190 6.817 27.349 1.00 0.00 H +HETATM 2749 O HOH A 917 30.802 0.425 14.787 1.00 0.00 O +HETATM 2750 H1 HOH A 917 31.496 0.801 15.327 1.00 0.00 H +HETATM 2751 H2 HOH A 917 30.064 1.026 14.890 1.00 0.00 H +HETATM 2752 O HOH A 918 18.597 19.518 14.759 1.00 0.00 O +HETATM 2753 H1 HOH A 918 19.336 19.885 15.245 1.00 0.00 H +HETATM 2754 H2 HOH A 918 17.853 20.070 15.000 1.00 0.00 H +HETATM 2755 O HOH A 919 27.816 6.976 29.050 1.00 0.00 O +HETATM 2756 H1 HOH A 919 28.453 6.470 28.545 1.00 0.00 H +HETATM 2757 H2 HOH A 919 27.223 6.319 29.414 1.00 0.00 H +HETATM 2758 O HOH A 920 9.683 13.161 30.137 1.00 0.00 O +HETATM 2759 H1 HOH A 920 9.664 13.996 29.669 1.00 0.00 H +HETATM 2760 H2 HOH A 920 9.025 13.257 30.825 1.00 0.00 H +HETATM 2761 O HOH A 921 17.670 1.860 4.231 1.00 0.00 O +HETATM 2762 H1 HOH A 921 17.166 1.138 3.854 1.00 0.00 H +HETATM 2763 H2 HOH A 921 18.550 1.752 3.869 1.00 0.00 H +HETATM 2764 O HOH A 922 25.285 24.475 28.032 1.00 0.00 O +HETATM 2765 H1 HOH A 922 24.971 24.405 28.934 1.00 0.00 H +HETATM 2766 H2 HOH A 922 26.182 24.799 28.116 1.00 0.00 H +HETATM 2767 O HOH A 923 22.999 1.457 29.376 1.00 0.00 O +HETATM 2768 H1 HOH A 923 23.808 1.928 29.576 1.00 0.00 H +HETATM 2769 H2 HOH A 923 22.602 1.289 30.231 1.00 0.00 H +HETATM 2770 O HOH A 924 9.062 16.629 21.075 1.00 0.00 O +HETATM 2771 H1 HOH A 924 9.645 16.309 21.764 1.00 0.00 H +HETATM 2772 H2 HOH A 924 9.518 16.423 20.259 1.00 0.00 H +HETATM 2773 O HOH A 925 14.239 13.692 23.591 1.00 0.00 O +HETATM 2774 H1 HOH A 925 13.629 13.690 24.329 1.00 0.00 H +HETATM 2775 H2 HOH A 925 15.092 13.512 23.984 1.00 0.00 H +HETATM 2776 O HOH A 926 9.664 16.777 5.654 1.00 0.00 O +HETATM 2777 H1 HOH A 926 10.565 16.456 5.697 1.00 0.00 H +HETATM 2778 H2 HOH A 926 9.204 16.294 6.340 1.00 0.00 H +HETATM 2779 O HOH A 927 27.844 20.055 5.154 1.00 0.00 O +HETATM 2780 H1 HOH A 927 28.333 20.806 5.492 1.00 0.00 H +HETATM 2781 H2 HOH A 927 28.466 19.328 5.192 1.00 0.00 H +HETATM 2782 O HOH A 928 1.977 15.478 20.999 1.00 0.00 O +HETATM 2783 H1 HOH A 928 2.729 16.046 20.829 1.00 0.00 H +HETATM 2784 H2 HOH A 928 2.227 14.973 21.773 1.00 0.00 H +HETATM 2785 O HOH A 929 4.939 8.131 2.641 1.00 0.00 O +HETATM 2786 H1 HOH A 929 5.828 8.052 2.295 1.00 0.00 H +HETATM 2787 H2 HOH A 929 4.932 8.975 3.094 1.00 0.00 H +HETATM 2788 O HOH A 930 1.726 29.420 10.361 1.00 0.00 O +HETATM 2789 H1 HOH A 930 0.996 29.530 9.752 1.00 0.00 H +HETATM 2790 H2 HOH A 930 1.353 29.612 11.221 1.00 0.00 H +HETATM 2791 O HOH A 931 29.157 13.904 9.836 1.00 0.00 O +HETATM 2792 H1 HOH A 931 28.464 14.532 10.039 1.00 0.00 H +HETATM 2793 H2 HOH A 931 29.282 13.982 8.890 1.00 0.00 H +HETATM 2794 O HOH A 932 30.703 15.746 1.037 1.00 0.00 O +HETATM 2795 H1 HOH A 932 30.075 15.918 0.336 1.00 0.00 H +HETATM 2796 H2 HOH A 932 30.866 16.603 1.430 1.00 0.00 H +HETATM 2797 O HOH A 933 24.668 12.889 2.062 1.00 0.00 O +HETATM 2798 H1 HOH A 933 24.395 12.636 2.944 1.00 0.00 H +HETATM 2799 H2 HOH A 933 24.000 12.513 1.488 1.00 0.00 H +HETATM 2800 O HOH A 934 6.974 24.089 10.253 1.00 0.00 O +HETATM 2801 H1 HOH A 934 6.843 24.811 9.639 1.00 0.00 H +HETATM 2802 H2 HOH A 934 6.369 24.272 10.972 1.00 0.00 H +HETATM 2803 O HOH A 935 22.678 24.291 23.507 1.00 0.00 O +HETATM 2804 H1 HOH A 935 22.576 24.106 24.441 1.00 0.00 H +HETATM 2805 H2 HOH A 935 22.052 23.708 23.078 1.00 0.00 H +HETATM 2806 O HOH A 936 17.504 24.599 8.757 1.00 0.00 O +HETATM 2807 H1 HOH A 936 17.212 23.893 8.179 1.00 0.00 H +HETATM 2808 H2 HOH A 936 18.414 24.755 8.503 1.00 0.00 H +HETATM 2809 O HOH A 937 29.925 11.086 20.623 1.00 0.00 O +HETATM 2810 H1 HOH A 937 30.871 11.114 20.481 1.00 0.00 H +HETATM 2811 H2 HOH A 937 29.659 10.224 20.303 1.00 0.00 H +HETATM 2812 O HOH A 938 5.403 24.523 12.357 1.00 0.00 O +HETATM 2813 H1 HOH A 938 4.596 24.178 11.973 1.00 0.00 H +HETATM 2814 H2 HOH A 938 5.144 25.356 12.751 1.00 0.00 H +HETATM 2815 O HOH A 939 4.226 29.981 8.863 1.00 0.00 O +HETATM 2816 H1 HOH A 939 4.788 29.342 9.301 1.00 0.00 H +HETATM 2817 H2 HOH A 939 3.352 29.814 9.216 1.00 0.00 H +HETATM 2818 O HOH A 940 29.203 25.453 7.634 1.00 0.00 O +HETATM 2819 H1 HOH A 940 28.606 24.992 7.044 1.00 0.00 H +HETATM 2820 H2 HOH A 940 28.841 25.303 8.507 1.00 0.00 H +HETATM 2821 O HOH A 941 27.913 17.078 8.301 1.00 0.00 O +HETATM 2822 H1 HOH A 941 27.975 16.855 7.372 1.00 0.00 H +HETATM 2823 H2 HOH A 941 28.808 17.305 8.553 1.00 0.00 H +HETATM 2824 O HOH A 942 9.673 7.383 20.256 1.00 0.00 O +HETATM 2825 H1 HOH A 942 10.151 7.487 19.433 1.00 0.00 H +HETATM 2826 H2 HOH A 942 9.944 6.525 20.583 1.00 0.00 H +HETATM 2827 O HOH A 943 26.421 25.204 14.873 1.00 0.00 O +HETATM 2828 H1 HOH A 943 25.551 25.132 15.267 1.00 0.00 H +HETATM 2829 H2 HOH A 943 26.544 24.376 14.410 1.00 0.00 H +HETATM 2830 O HOH A 944 15.736 9.889 5.152 1.00 0.00 O +HETATM 2831 H1 HOH A 944 16.436 9.676 4.536 1.00 0.00 H +HETATM 2832 H2 HOH A 944 16.090 9.653 6.010 1.00 0.00 H +HETATM 2833 O HOH A 945 7.249 7.566 1.139 1.00 0.00 O +HETATM 2834 H1 HOH A 945 8.071 7.098 1.281 1.00 0.00 H +HETATM 2835 H2 HOH A 945 7.516 8.460 0.926 1.00 0.00 H +HETATM 2836 O HOH A 946 21.819 3.852 11.348 1.00 0.00 O +HETATM 2837 H1 HOH A 946 21.188 3.213 11.017 1.00 0.00 H +HETATM 2838 H2 HOH A 946 22.658 3.391 11.331 1.00 0.00 H +HETATM 2839 O HOH A 947 22.408 18.590 25.429 1.00 0.00 O +HETATM 2840 H1 HOH A 947 22.945 18.449 24.649 1.00 0.00 H +HETATM 2841 H2 HOH A 947 21.516 18.681 25.094 1.00 0.00 H +HETATM 2842 O HOH A 948 9.774 23.500 16.312 1.00 0.00 O +HETATM 2843 H1 HOH A 948 9.072 23.845 15.760 1.00 0.00 H +HETATM 2844 H2 HOH A 948 10.176 22.809 15.786 1.00 0.00 H +HETATM 2845 O HOH A 949 10.675 7.593 11.348 1.00 0.00 O +HETATM 2846 H1 HOH A 949 10.802 7.361 12.268 1.00 0.00 H +HETATM 2847 H2 HOH A 949 9.918 7.077 11.072 1.00 0.00 H +HETATM 2848 O HOH A 950 25.446 22.079 26.658 1.00 0.00 O +HETATM 2849 H1 HOH A 950 24.572 21.693 26.715 1.00 0.00 H +HETATM 2850 H2 HOH A 950 25.392 22.872 27.191 1.00 0.00 H +HETATM 2851 O HOH A 951 4.678 0.393 17.187 1.00 0.00 O +HETATM 2852 H1 HOH A 951 5.284 1.060 16.863 1.00 0.00 H +HETATM 2853 H2 HOH A 951 4.842 0.357 18.129 1.00 0.00 H +HETATM 2854 O HOH A 952 19.511 16.261 9.289 1.00 0.00 O +HETATM 2855 H1 HOH A 952 19.379 16.450 8.360 1.00 0.00 H +HETATM 2856 H2 HOH A 952 18.655 15.965 9.598 1.00 0.00 H +HETATM 2857 O HOH A 953 28.319 16.487 25.479 1.00 0.00 O +HETATM 2858 H1 HOH A 953 27.431 16.156 25.610 1.00 0.00 H +HETATM 2859 H2 HOH A 953 28.198 17.381 25.161 1.00 0.00 H +HETATM 2860 O HOH A 954 19.666 29.932 1.418 1.00 0.00 O +HETATM 2861 H1 HOH A 954 18.879 29.496 1.744 1.00 0.00 H +HETATM 2862 H2 HOH A 954 20.270 29.217 1.216 1.00 0.00 H +HETATM 2863 O HOH A 955 16.685 23.889 31.061 1.00 0.00 O +HETATM 2864 H1 HOH A 955 16.725 23.460 30.207 1.00 0.00 H +HETATM 2865 H2 HOH A 955 15.859 24.372 31.050 1.00 0.00 H +HETATM 2866 O HOH A 956 14.050 7.274 20.961 1.00 0.00 O +HETATM 2867 H1 HOH A 956 14.055 7.897 20.234 1.00 0.00 H +HETATM 2868 H2 HOH A 956 14.637 7.660 21.612 1.00 0.00 H +HETATM 2869 O HOH A 957 21.146 4.636 13.954 1.00 0.00 O +HETATM 2870 H1 HOH A 957 22.034 4.428 14.244 1.00 0.00 H +HETATM 2871 H2 HOH A 957 21.151 4.451 13.015 1.00 0.00 H +HETATM 2872 O HOH A 958 9.268 20.273 17.907 1.00 0.00 O +HETATM 2873 H1 HOH A 958 8.914 19.704 18.591 1.00 0.00 H +HETATM 2874 H2 HOH A 958 9.885 20.844 18.365 1.00 0.00 H +HETATM 2875 O HOH A 959 8.109 16.018 16.850 1.00 0.00 O +HETATM 2876 H1 HOH A 959 8.658 15.909 17.626 1.00 0.00 H +HETATM 2877 H2 HOH A 959 7.613 15.201 16.791 1.00 0.00 H +HETATM 2878 O HOH A 960 0.566 9.381 3.547 1.00 0.00 O +HETATM 2879 H1 HOH A 960 -0.156 9.858 3.956 1.00 0.00 H +HETATM 2880 H2 HOH A 960 0.815 9.919 2.796 1.00 0.00 H +HETATM 2881 O HOH A 961 3.768 28.980 2.026 1.00 0.00 O +HETATM 2882 H1 HOH A 961 3.317 29.824 2.018 1.00 0.00 H +HETATM 2883 H2 HOH A 961 3.168 28.383 1.579 1.00 0.00 H +HETATM 2884 O HOH A 962 18.233 24.390 2.402 1.00 0.00 O +HETATM 2885 H1 HOH A 962 19.030 23.908 2.181 1.00 0.00 H +HETATM 2886 H2 HOH A 962 17.652 24.249 1.655 1.00 0.00 H +HETATM 2887 O HOH A 963 25.079 23.195 6.838 1.00 0.00 O +HETATM 2888 H1 HOH A 963 25.093 22.243 6.741 1.00 0.00 H +HETATM 2889 H2 HOH A 963 25.969 23.472 6.620 1.00 0.00 H +HETATM 2890 O HOH A 964 19.785 18.497 24.999 1.00 0.00 O +HETATM 2891 H1 HOH A 964 19.684 18.552 25.949 1.00 0.00 H +HETATM 2892 H2 HOH A 964 19.677 17.567 24.800 1.00 0.00 H +HETATM 2893 O HOH A 965 11.982 20.325 9.353 1.00 0.00 O +HETATM 2894 H1 HOH A 965 11.759 20.291 8.423 1.00 0.00 H +HETATM 2895 H2 HOH A 965 11.233 20.757 9.764 1.00 0.00 H +HETATM 2896 O HOH A 966 22.036 12.580 8.148 1.00 0.00 O +HETATM 2897 H1 HOH A 966 22.054 13.347 8.721 1.00 0.00 H +HETATM 2898 H2 HOH A 966 22.277 12.919 7.286 1.00 0.00 H +HETATM 2899 O HOH A 967 3.980 17.896 22.733 1.00 0.00 O +HETATM 2900 H1 HOH A 967 4.838 17.856 23.155 1.00 0.00 H +HETATM 2901 H2 HOH A 967 4.025 17.240 22.037 1.00 0.00 H +HETATM 2902 O HOH A 968 17.187 22.702 25.714 1.00 0.00 O +HETATM 2903 H1 HOH A 968 16.468 23.319 25.576 1.00 0.00 H +HETATM 2904 H2 HOH A 968 16.956 21.942 25.180 1.00 0.00 H +HETATM 2905 O HOH A 969 8.978 20.703 1.151 1.00 0.00 O +HETATM 2906 H1 HOH A 969 9.665 20.976 1.759 1.00 0.00 H +HETATM 2907 H2 HOH A 969 8.629 19.896 1.529 1.00 0.00 H +HETATM 2908 O HOH A 970 0.825 12.737 10.327 1.00 0.00 O +HETATM 2909 H1 HOH A 970 0.751 11.980 9.747 1.00 0.00 H +HETATM 2910 H2 HOH A 970 0.153 13.344 10.017 1.00 0.00 H +HETATM 2911 O HOH A 971 2.599 23.706 18.925 1.00 0.00 O +HETATM 2912 H1 HOH A 971 2.725 23.611 19.870 1.00 0.00 H +HETATM 2913 H2 HOH A 971 3.343 23.245 18.537 1.00 0.00 H +HETATM 2914 O HOH A 972 5.401 17.767 9.610 1.00 0.00 O +HETATM 2915 H1 HOH A 972 5.526 18.181 10.464 1.00 0.00 H +HETATM 2916 H2 HOH A 972 4.791 18.343 9.150 1.00 0.00 H +HETATM 2917 O HOH A 973 8.489 3.347 3.042 1.00 0.00 O +HETATM 2918 H1 HOH A 973 8.774 4.212 3.337 1.00 0.00 H +HETATM 2919 H2 HOH A 973 7.709 3.519 2.515 1.00 0.00 H +HETATM 2920 O HOH A 974 27.982 30.178 10.399 1.00 0.00 O +HETATM 2921 H1 HOH A 974 27.954 31.017 10.859 1.00 0.00 H +HETATM 2922 H2 HOH A 974 28.824 30.182 9.944 1.00 0.00 H +HETATM 2923 O HOH A 975 2.427 14.919 28.112 1.00 0.00 O +HETATM 2924 H1 HOH A 975 2.053 14.356 28.790 1.00 0.00 H +HETATM 2925 H2 HOH A 975 2.078 15.789 28.305 1.00 0.00 H +HETATM 2926 O HOH A 976 4.172 6.385 4.697 1.00 0.00 O +HETATM 2927 H1 HOH A 976 4.507 6.744 3.875 1.00 0.00 H +HETATM 2928 H2 HOH A 976 3.334 6.828 4.829 1.00 0.00 H +HETATM 2929 O HOH A 977 16.115 27.811 30.645 1.00 0.00 O +HETATM 2930 H1 HOH A 977 15.799 28.702 30.495 1.00 0.00 H +HETATM 2931 H2 HOH A 977 16.591 27.587 29.845 1.00 0.00 H +HETATM 2932 O HOH A 978 13.720 24.709 28.631 1.00 0.00 O +HETATM 2933 H1 HOH A 978 13.881 25.145 29.468 1.00 0.00 H +HETATM 2934 H2 HOH A 978 13.184 25.330 28.137 1.00 0.00 H +HETATM 2935 O HOH A 979 14.694 14.173 20.834 1.00 0.00 O +HETATM 2936 H1 HOH A 979 13.885 13.767 20.522 1.00 0.00 H +HETATM 2937 H2 HOH A 979 14.651 14.094 21.787 1.00 0.00 H +HETATM 2938 O HOH A 980 13.711 2.691 3.447 1.00 0.00 O +HETATM 2939 H1 HOH A 980 13.934 2.209 2.650 1.00 0.00 H +HETATM 2940 H2 HOH A 980 13.116 2.109 3.920 1.00 0.00 H +HETATM 2941 O HOH A 981 14.779 3.304 7.826 1.00 0.00 O +HETATM 2942 H1 HOH A 981 14.379 3.998 7.301 1.00 0.00 H +HETATM 2943 H2 HOH A 981 15.005 3.729 8.653 1.00 0.00 H +HETATM 2944 O HOH A 982 25.863 5.160 29.660 1.00 0.00 O +HETATM 2945 H1 HOH A 982 25.255 4.945 30.368 1.00 0.00 H +HETATM 2946 H2 HOH A 982 26.008 4.329 29.208 1.00 0.00 H +HETATM 2947 O HOH A 983 28.610 11.802 11.629 1.00 0.00 O +HETATM 2948 H1 HOH A 983 28.055 12.295 12.234 1.00 0.00 H +HETATM 2949 H2 HOH A 983 28.944 12.461 11.020 1.00 0.00 H +HETATM 2950 O HOH A 984 11.187 3.313 9.413 1.00 0.00 O +HETATM 2951 H1 HOH A 984 11.956 2.759 9.279 1.00 0.00 H +HETATM 2952 H2 HOH A 984 10.463 2.697 9.521 1.00 0.00 H +HETATM 2953 O HOH A 985 19.330 4.623 25.126 1.00 0.00 O +HETATM 2954 H1 HOH A 985 19.832 5.295 25.588 1.00 0.00 H +HETATM 2955 H2 HOH A 985 19.948 4.253 24.496 1.00 0.00 H +HETATM 2956 O HOH A 986 21.144 15.171 15.523 1.00 0.00 O +HETATM 2957 H1 HOH A 986 21.309 16.092 15.723 1.00 0.00 H +HETATM 2958 H2 HOH A 986 21.026 14.757 16.378 1.00 0.00 H +HETATM 2959 O HOH A 987 20.526 21.158 16.204 1.00 0.00 O +HETATM 2960 H1 HOH A 987 21.455 21.332 16.055 1.00 0.00 H +HETATM 2961 H2 HOH A 987 20.498 20.711 17.050 1.00 0.00 H +HETATM 2962 O HOH A 988 11.877 0.384 26.384 1.00 0.00 O +HETATM 2963 H1 HOH A 988 12.655 0.874 26.118 1.00 0.00 H +HETATM 2964 H2 HOH A 988 11.461 0.936 27.047 1.00 0.00 H +HETATM 2965 O HOH A 989 23.560 25.813 26.598 1.00 0.00 O +HETATM 2966 H1 HOH A 989 24.174 25.385 27.195 1.00 0.00 H +HETATM 2967 H2 HOH A 989 23.093 25.091 26.177 1.00 0.00 H +HETATM 2968 O HOH A 990 26.099 25.300 20.573 1.00 0.00 O +HETATM 2969 H1 HOH A 990 26.673 26.058 20.466 1.00 0.00 H +HETATM 2970 H2 HOH A 990 25.288 25.548 20.129 1.00 0.00 H +HETATM 2971 O HOH A 991 8.141 5.579 7.580 1.00 0.00 O +HETATM 2972 H1 HOH A 991 7.474 4.893 7.589 1.00 0.00 H +HETATM 2973 H2 HOH A 991 7.881 6.157 6.862 1.00 0.00 H +HETATM 2974 O HOH A 992 21.198 23.805 30.305 1.00 0.00 O +HETATM 2975 H1 HOH A 992 21.083 23.776 31.254 1.00 0.00 H +HETATM 2976 H2 HOH A 992 20.327 24.008 29.963 1.00 0.00 H +HETATM 2977 O HOH A 993 0.688 4.725 13.272 1.00 0.00 O +HETATM 2978 H1 HOH A 993 1.175 5.548 13.230 1.00 0.00 H +HETATM 2979 H2 HOH A 993 1.360 4.054 13.393 1.00 0.00 H +HETATM 2980 O HOH A 994 7.773 29.541 14.750 1.00 0.00 O +HETATM 2981 H1 HOH A 994 8.409 29.648 14.042 1.00 0.00 H +HETATM 2982 H2 HOH A 994 8.137 28.844 15.295 1.00 0.00 H +HETATM 2983 O HOH A 995 9.065 30.035 11.958 1.00 0.00 O +HETATM 2984 H1 HOH A 995 8.736 30.931 12.038 1.00 0.00 H +HETATM 2985 H2 HOH A 995 9.010 29.842 11.022 1.00 0.00 H +HETATM 2986 O HOH A 996 11.100 6.229 25.401 1.00 0.00 O +HETATM 2987 H1 HOH A 996 11.875 6.368 25.947 1.00 0.00 H +HETATM 2988 H2 HOH A 996 11.368 6.513 24.527 1.00 0.00 H +TER 2989 HOH A 996 +ENDMDL +END From 0132950b35cf5827504f46da6437069733ea5937 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Sat, 11 Jun 2022 11:28:54 +0800 Subject: [PATCH 50/68] Update some examples and ref_outs --- examples/openmm_api/forcefield.xml | 2 - examples/openmm_api/ref_out | 4 +- examples/peg_slater_isa/check.py | 10 +- examples/peg_slater_isa/ref_out | 12 + examples/peg_slater_isa/run_amoeba.py | 21 - examples/sgnn/ref_out | 70 +- examples/sgnn/run.py | 4 +- examples/water_fullpol/ref_out | 17932 ++++++++++++------------ examples/water_fullpol/run.py | 9 +- tests/data/admp.xml | 2 - 10 files changed, 9022 insertions(+), 9044 deletions(-) create mode 100644 examples/peg_slater_isa/ref_out diff --git a/examples/openmm_api/forcefield.xml b/examples/openmm_api/forcefield.xml index 0dc44c980..53e25cb14 100644 --- a/examples/openmm_api/forcefield.xml +++ b/examples/openmm_api/forcefield.xml @@ -25,13 +25,11 @@ c0="-1.0614" dX="0.0" dY="0.0" dZ="-0.023671684" qXX="0.000150963" qXY="0.0" qYY="0.00008707" qXZ="0.0" qYZ="0.0" qZZ="-0.000238034" - oXXX="0.0" oXXY="0.0" oXYY="0.0" oYYY="0.0" oXXZ="0.0000" oXYZ="0.0" oYYZ="0.00000" oXZZ="0.0" oYZZ="0.0" oZZZ="-0.0000" /> diff --git a/examples/openmm_api/ref_out b/examples/openmm_api/ref_out index cb9e16afb..6b3f51d7b 100644 --- a/examples/openmm_api/ref_out +++ b/examples/openmm_api/ref_out @@ -1,2 +1,2 @@ --58623.438 -[-1858260.4 257434.5 0. 0. -251000.27] +-58635.438 +[-1858259.5 257434.39 0. 0. 0. -251000.19] diff --git a/examples/peg_slater_isa/check.py b/examples/peg_slater_isa/check.py index 5b2f22abd..fab2cda47 100755 --- a/examples/peg_slater_isa/check.py +++ b/examples/peg_slater_isa/check.py @@ -163,7 +163,7 @@ # run test # for sid in sids: - for sid in [sys.argv[1]]: + for sid in ['000']: scan_res = data[sid] scan_res_sr = data_sr[sid] scan_res_lr = data_lr[sid] @@ -252,11 +252,3 @@ E_tot_lr = E_es + E_pol + E_disp print(ipt, E_tot, E_tot_ref) - # print(ipt, E_tot, E_tot_ref, E_tot_sr, data_sr[sid]['tot'][ipt], E_tot_lr, data[sid]['tot'][ipt]-data_sr[sid]['tot'][ipt]) - # print(ipt, E_tot_lr, scan_res_lr['tot'][ipt]) - # print(ipt, E_tot_sr, scan_res_sr['tot'][ipt], scan_res['tot'][ipt]) - # if scan_res['tot'][ipt] < 25: - # print(scan_res_sr['tot'][ipt], scan_res_sr['tot'][ipt], E_tot_sr) - # # print(scan_res['tot'][ipt], scan_res['tot'][ipt], E_tot) - # sys.stdout.flush() - diff --git a/examples/peg_slater_isa/ref_out b/examples/peg_slater_isa/ref_out new file mode 100644 index 000000000..42f713743 --- /dev/null +++ b/examples/peg_slater_isa/ref_out @@ -0,0 +1,12 @@ +0 31.64339 29.478452479020003 +1 11.910534 9.034358785030001 +2 1.0475655 -1.54130224297 +3 -4.216489 -6.23051849442 +4 -6.2442575 -7.67928477985 +5 -6.073686 -6.677093386355001 +6 -4.4386077 -4.630296014435 +7 -2.9895935 -3.0181196329500004 +8 -1.9775212 -1.9553490802650002 +9 -1.0829638 -1.0539313080900001 +10 -0.6197916 -0.60033858593 +11 -0.3714867 -0.36031944545500005 diff --git a/examples/peg_slater_isa/run_amoeba.py b/examples/peg_slater_isa/run_amoeba.py index bf2f9b891..20c23030a 100755 --- a/examples/peg_slater_isa/run_amoeba.py +++ b/examples/peg_slater_isa/run_amoeba.py @@ -45,27 +45,6 @@ pos_A0 = pos_AB0[:n_atoms_A] pos_B0 = pos_AB0[n_atoms_A: n_atoms] - # dr = np.average(pos_B0) - np.average(pos_A0) - # dn = dr / np.linalg.norm(dr) - - # for dz in np.arange(0, 4, 0.1): - # pos_A = pos_A0 - # pos_B = pos_B0 + dz * dn - # pos_AB = np.vstack((pos_A, pos_B)) - # simulation_AB.context.setPositions(pos_AB * angstrom) - # simulation_A.context.setPositions(pos_A * angstrom) - # simulation_B.context.setPositions(pos_B * angstrom) - - # state_AB = simulation_AB.context.getState(getEnergy=True) - # state_A = simulation_A.context.getState(getEnergy=True) - # state_B = simulation_B.context.getState(getEnergy=True) - - # E_AB = state_AB.getPotentialEnergy()._value - # E_A = state_A.getPotentialEnergy()._value - # E_B = state_B.getPotentialEnergy()._value - - # print(dz, E_AB - E_A - E_B) - with open('data.pickle', 'rb') as ifile: data = pickle.load(ifile) diff --git a/examples/sgnn/ref_out b/examples/sgnn/ref_out index 57af15b72..96bc1e62f 100644 --- a/examples/sgnn/ref_out +++ b/examples/sgnn/ref_out @@ -1,37 +1,37 @@ -Energy: -21.588348 +Energy: -21.588394 Force -[[ 90.02817 2.0374122 35.38906 ] - [ -98.410095 -1.6865387 -30.06633 ] - [ 48.292458 31.675812 -43.39067 ] - [ 59.717552 -35.94301 50.599712 ] - [ -24.637762 218.36102 168.47188 ] - [ 43.258327 81.24294 -87.228806 ] - [ -67.66766 -17.780457 -5.6038437] - [ -22.928253 -302.9626 -123.14815 ] - [ 306.24695 -21.338417 -156.95506 ] - [ -4.7155724 13.66404 -23.222305 ] - [-258.61304 -26.577972 85.58957 ] - [ -10.179541 106.211655 64.84683 ] - [-210.20589 -52.106903 58.03964 ] - [ 118.68456 -8.034149 -81.180916 ] - [ 44.023056 -34.508686 46.852356 ] - [-214.8421 115.903046 -227.59128 ] - [ 44.24334 -7.1516647 26.063683 ] - [ 87.46671 38.574585 192.17746 ] - [ 27.345785 -58.8798 -44.685852 ] - [ -83.35476 -29.714272 214.93115 ] - [ -71.11135 34.88091 -77.53311 ] - [ 141.12837 49.28145 -97.5973 ] - [-220.25609 -134.58467 -23.56699 ] - [ 75.25929 58.432686 -63.995033 ] - [ 123.56464 -82.00665 94.63974 ] - [ 57.82209 17.075964 -53.78817 ] - [ -73.37104 0.5088577 16.240685 ] - [ 54.86138 97.537186 73.67276 ] - [ -23.997787 -73.92176 -13.749134 ] - [ 62.34831 21.810032 25.78839 ]] +[[ 90.02814 2.0374336 35.38877 ] + [ -98.410095 -1.6865425 -30.066338 ] + [ 48.29245 31.675808 -43.390694 ] + [ 59.717484 -35.94304 50.599678 ] + [ -24.63767 218.36092 168.47194 ] + [ 43.258293 81.24294 -87.22882 ] + [ -67.66767 -17.780457 -5.6038494 ] + [ -22.928284 -302.96246 -123.14815 ] + [ 306.24683 -21.33866 -156.95491 ] + [ -4.715515 13.664352 -23.222527 ] + [-258.61304 -26.577957 85.58963 ] + [ -10.179474 106.21161 64.846924 ] + [-210.20566 -52.107193 58.04005 ] + [ 118.68472 -8.033836 -81.18109 ] + [ 44.02272 -34.508667 46.852356 ] + [-214.84206 115.90286 -227.59117 ] + [ 44.243336 -7.151741 26.06369 ] + [ 87.46674 38.574554 192.17757 ] + [ 27.345726 -58.87986 -44.685863 ] + [ -83.354774 -29.714098 214.93097 ] + [ -71.111305 34.880676 -77.53289 ] + [ 141.12836 49.28147 -97.597305 ] + [-220.25613 -134.58449 -23.567059 ] + [ 75.2593 58.432755 -63.99505 ] + [ 123.56466 -82.0066 94.63971 ] + [ 57.822285 17.07631 -53.788273 ] + [ -73.37115 0.50865555 16.240654 ] + [ 54.86133 97.53715 73.672806 ] + [ -23.997787 -73.92179 -13.749107 ] + [ 62.348286 21.809956 25.78839 ]] Batched Energies: -[-21.588394 -39.79344 10.039009 -48.224792 -32.909897 -49.685745 - -47.580566 -51.738846 -37.392624 -35.0197 -46.06653 -31.693512 - -6.867386 -5.1370087 -27.40355 -44.65338 -52.003647 3.1734467 - -72.79082 -28.270462 ] +[-21.653 -39.830627 9.988983 -48.292953 -32.959183 -49.7164 + -47.617737 -51.76767 -37.42943 -35.06703 -46.111145 -31.748154 + -6.939003 -5.1853027 -27.427734 -44.695312 -52.027237 3.1541443 + -72.8221 -28.33014 ] diff --git a/examples/sgnn/run.py b/examples/sgnn/run.py index c65483223..f87c887b5 100755 --- a/examples/sgnn/run.py +++ b/examples/sgnn/run.py @@ -20,7 +20,7 @@ G = from_pdb('peg4.pdb') model = MolGNNForce(G, nn=1) model.load_params('model1.pickle') - E = model.forward(G.positions, G.box, model.params) + E = model.get_energy(G.positions, G.box, model.params) with open('set_test_lowT.pickle', 'rb') as ifile: data = pickle.load(ifile) @@ -31,7 +31,7 @@ box = jnp.eye(3) * 50 # energies = model.batch_forward(pos, box, model.params) - E, F = value_and_grad(model.forward, argnums=(0))(pos, box, model.params) + E, F = value_and_grad(model.get_energy, argnums=(0))(pos, box, model.params) F = -F print('Energy:', E) print('Force') diff --git a/examples/water_fullpol/ref_out b/examples/water_fullpol/ref_out index d01bb3ce4..c427a3583 100644 --- a/examples/water_fullpol/ref_out +++ b/examples/water_fullpol/ref_out @@ -1,8968 +1,8968 @@ # Electrostatic+Polarization Energy: -# -81309.89 kJ/mol +# -81314.14 kJ/mol # Dispersion+Damping Energy: -# 35247.438 kJ/mol -0.21692864396479 0.21692864396479 0.21390133 -0.083602449043148 0.083602449043148 0.0825554 --0.10808043357736 -0.10808043357736 -0.10772091 -0.043537789194407 0.043537789194407 0.04295096 -0.07918438520743301 0.07918438520743301 0.078181736 --0.004379975893683 -0.004379975893683 -0.004621891 -0.062748176183685 0.062748176183685 0.061963834 --0.010641687769786001 -0.010641687769786001 -0.010651692 --0.0379398226534 -0.0379398226534 -0.037606955 -0.069473417246748 0.069473417246748 0.06856775 -0.11157235140509 0.11157235140509 0.11082486 -0.21974870653725 0.21974870653725 0.2177054 -0.0027574238990888 0.0027574238990888 0.0027482726 -0.032943414529688 0.032943414529688 0.03268473 -0.030002325394805 0.030002325394805 0.029755421 -0.030200234429359 0.030200234429359 0.029837629 -0.02994685172015 0.02994685172015 0.0296712 -0.036000103152263 0.036000103152263 0.035716075 -0.14955581140668 0.14955581140668 0.14817628 --0.093919629253121 -0.093919629253121 -0.09272141 --0.14441795688556 -0.14441795688556 -0.14311108 -0.018370502666364 0.018370502666364 0.018221961 --0.016370008736788 -0.016370008736788 -0.016155422 --0.058618047326245995 -0.058618047326245995 -0.057962164 -0.037418683932172 0.037418683932172 0.037113823 -0.014523023224714 0.014523023224714 0.014553266 --0.018460546742029002 -0.018460546742029002 -0.018382877 -0.12220343516537001 0.12220343516537001 0.12129775 --0.036265362408789 -0.036265362408789 -0.036708385 --0.20623240487231997 -0.20623240487231997 -0.20471002 -0.0046030873112813 0.0046030873112813 0.004548052 -0.046350326400945996 0.046350326400945996 0.045589857 --0.061852189401926 -0.061852189401926 -0.0612637 -0.045874496535854 0.045874496535854 0.045590293 --0.008706651831945 -0.008706651831945 -0.008754679 --0.02206186472268 -0.02206186472268 -0.021935057 --0.072025676961274 -0.072025676961274 -0.07033909 -0.17629612021597002 0.17629612021597002 0.175604 --0.11056229269779999 -0.11056229269779999 -0.109626554 --0.014976753321429 -0.014976753321429 -0.014749486 -0.038796095146203 0.038796095146203 0.038694415 -0.0034623063345259 0.0034623063345259 0.0034889716 --0.011986022283806 -0.011986022283806 -0.011669505 -0.033713001420799 0.033713001420799 0.033509325 --0.046395722364147005 -0.046395722364147005 -0.046021905 -0.20436229095610997 0.20436229095610997 0.20278195 --0.080319004294203 -0.080319004294203 -0.07967916 -0.075678192606043 0.075678192606043 0.075205125 -0.05321281907471499 0.05321281907471499 0.052545436 -0.010558442660291 0.010558442660291 0.010397905 -0.047182399324872004 0.047182399324872004 0.046814803 -0.03628359013165 0.03628359013165 0.03607967 --0.028641513000461 -0.028641513000461 -0.02836776 -0.0071755344782335004 0.0071755344782335004 0.0071624485 --0.080374374899819 -0.080374374899819 -0.07878981 --0.23285859232253 -0.23285859232253 -0.23012865 -0.031599870467438 0.031599870467438 0.030314254 --0.0043600698065335 -0.0043600698065335 -0.004164746 --0.06614499280429201 -0.06614499280429201 -0.06533599 --0.011597705740217 -0.011597705740217 -0.011577642 --0.061587160461081994 -0.061587160461081994 -0.060714208 --0.047241133755854994 -0.047241133755854994 -0.046769578 -0.017328845231009 0.017328845231009 0.016849848 -0.07849881649698 0.07849881649698 0.07857407 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index d5911b9b5..037e95d4d 100755 --- a/examples/water_fullpol/run.py +++ b/examples/water_fullpol/run.py @@ -4,7 +4,7 @@ import openmm.app as app import openmm.unit as unit from dmff.api import Hamiltonian -from jax_md import space, partition +from dmff.common import nblist from jax import value_and_grad import pickle @@ -24,10 +24,9 @@ a, b, c = pdb.topology.getPeriodicBoxVectors() box = jnp.array([a._value, b._value, c._value]) * 10 # neighbor list - displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T + nbl = nblist.NeighborList(box, rc) + nbl.allocate(positions) + pairs = nbl.pairs E_disp, F_disp = value_and_grad(pot_disp)(positions, box, pairs, disp_generator.params) diff --git a/tests/data/admp.xml b/tests/data/admp.xml index 0dc44c980..53e25cb14 100644 --- a/tests/data/admp.xml +++ b/tests/data/admp.xml @@ -25,13 +25,11 @@ c0="-1.0614" dX="0.0" dY="0.0" dZ="-0.023671684" qXX="0.000150963" qXY="0.0" qYY="0.00008707" qXZ="0.0" qYZ="0.0" qZZ="-0.000238034" - oXXX="0.0" oXXY="0.0" oXYY="0.0" oYYY="0.0" oXXZ="0.0000" oXYZ="0.0" oYYZ="0.00000" oXZZ="0.0" oYZZ="0.0" oZZZ="-0.0000" /> From 9cd3b5307ff884ea72a07e2cf734b399d35dca79 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Sat, 11 Jun 2022 18:29:30 +0800 Subject: [PATCH 51/68] feat: auto gen docs refs --- docs/gen_ref_pages.py | 38 ++++++++++++++++++++++++++++++++++++++ docs/refs/common/nblist.md | 3 --- mkdocs.yml | 20 +++++++++++++------- 3 files changed, 51 insertions(+), 10 deletions(-) create mode 100644 docs/gen_ref_pages.py delete mode 100644 docs/refs/common/nblist.md diff --git a/docs/gen_ref_pages.py b/docs/gen_ref_pages.py new file mode 100644 index 000000000..77fbb0a3c --- /dev/null +++ b/docs/gen_ref_pages.py @@ -0,0 +1,38 @@ +"""Generate the code reference pages.""" + +from pathlib import Path + +import mkdocs_gen_files + +nav = mkdocs_gen_files.Nav() + +for path in sorted(Path("dmff").rglob("*.py")): # + + module_path = path.relative_to('dmff').with_suffix("") # + + doc_path = path.relative_to('dmff').with_suffix(".md") # + + full_doc_path = Path("refs", doc_path) # + + parts = list(module_path.parts) + + if parts[-1] == "__init__": # + continue + elif parts[-1] == "__main__": + continue + + nav[parts] = doc_path.as_posix() + print(full_doc_path) + with mkdocs_gen_files.open(full_doc_path, "w") as fd: # + + identifier = ".".join(parts) # + + print("::: dmff." + identifier, file=fd) # + + + mkdocs_gen_files.set_edit_path(full_doc_path, path) # + +with mkdocs_gen_files.open("refs/SUMMARY.md", "w") as nav_file: # + + nav_file.writelines(nav.build_literate_nav()) # + diff --git a/docs/refs/common/nblist.md b/docs/refs/common/nblist.md deleted file mode 100644 index 475594727..000000000 --- a/docs/refs/common/nblist.md +++ /dev/null @@ -1,3 +0,0 @@ -# Reference - -::: dmff.common.nblist.NeighborList \ No newline at end of file diff --git a/mkdocs.yml b/mkdocs.yml index 80743097a..86da979ea 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -1,6 +1,7 @@ site_name: DMFF nav: - - Home: index.md + - Home: + - Introduction: index.md - User Guide: - 1. Introduction: user_guide/introduction.md - 2. Installation: user_guide/installation.md @@ -14,12 +15,10 @@ nav: - 3. Convention: dev_guide/convention.md - 4. Write Docs: dev_guide/write_docs.md - - Modules: - - ADMP: - - Introduction: admp/readme.md - - Theory: user_guide/multipole_pme.md - - Frontends: admp/frontend.md - - About: about.md + - Modules: refs/ + + - About: + - Maintainer: about.md theme: readthedocs @@ -28,8 +27,15 @@ markdown_extensions: generic: true plugins: +- search +- gen-files: + scripts: + - docs/gen_ref_pages.py +- literate-nav: + nav_file: SUMMARY.md - mkdocstrings: + extra_javascript: - javascripts/mathjax.js - https://polyfill.io/v3/polyfill.min.js?features=es6 From f4fec8f00cc2be41a906f8f777e3e1398c3fd79a Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Sat, 11 Jun 2022 18:46:21 +0800 Subject: [PATCH 52/68] fix: typo in requirements.txt --- requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/requirements.txt b/requirements.txt index f3a674b4a..343447502 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,7 +1,7 @@ numpy>=1.18 jax>=0.3.7 jax-md>=0.1.28 -mkdocs=1.3.0 +mkdocs>=1.3.0 mkdocs-autorefs>=0.4.1 mkdocs-gen-files>=0.3.4 mkdocs-literate-nav>=0.4.1 From cf4bd960d7457c418e89223c46d385bec5e1d992 Mon Sep 17 00:00:00 2001 From: crone <2223469329@qq.com> Date: Sun, 12 Jun 2022 13:53:05 +0800 Subject: [PATCH 53/68] add change leading terms in api.py --- dmff/admp/pairwise.py | 3 + dmff/admp/parser.py | 7 +- dmff/admp/parser_bk.py | 577 ++++ dmff/admp/pme.py | 8 +- .../.forcefield.xml.swp | Bin 12288 -> 0 bytes .../forcefield.xml | 38 +- .../fluctuated_leading_term_waterff/ref_out | 6 - .../residues.xml | 6 + .../fluctuated_leading_term_waterff/run.py | 113 +- examples/fluctuated_leading_term_waterff/tmp | 485 --- .../water1024.pdb | 3075 ----------------- 11 files changed, 642 insertions(+), 3676 deletions(-) create mode 100644 dmff/admp/parser_bk.py delete mode 100644 examples/fluctuated_leading_term_waterff/.forcefield.xml.swp delete mode 100644 examples/fluctuated_leading_term_waterff/ref_out create mode 100644 examples/fluctuated_leading_term_waterff/residues.xml delete mode 100644 examples/fluctuated_leading_term_waterff/tmp delete mode 100644 examples/fluctuated_leading_term_waterff/water1024.pdb diff --git a/dmff/admp/pairwise.py b/dmff/admp/pairwise.py index 1cb396a4c..3ff33ad1a 100755 --- a/dmff/admp/pairwise.py +++ b/dmff/admp/pairwise.py @@ -40,6 +40,9 @@ def distribute_multipoles(multipoles, index): def distribute_dispcoeff(c_list, index): return c_list[index] +@jit_condition(static_argnums=()) +def distribute_matrix(multipoles,index1,index2): + return multipoles[index1,index2] def generate_pairwise_interaction(pair_int_kernel, covalent_map, static_args): ''' diff --git a/dmff/admp/parser.py b/dmff/admp/parser.py index 9ba07239b..44e83a0b3 100644 --- a/dmff/admp/parser.py +++ b/dmff/admp/parser.py @@ -3,6 +3,8 @@ import numpy as np import warnings from collections import defaultdict +import jax.numpy as jnp +from dmff.admp.multipole import convert_cart2harm def read_atom_line(line_full): """ @@ -326,7 +328,8 @@ def read_xml(fileobj): set_axis_type(atomTemplates) return atomTemplates, residueTemplates - + + class Atom: def __init__(self, serial, name, resName, resSeq, position, charge, ) -> None: @@ -474,4 +477,4 @@ def assemble_covalent(residueDicts, natoms): covalent_map[c][pp] = dr return covalent_map - \ No newline at end of file + diff --git a/dmff/admp/parser_bk.py b/dmff/admp/parser_bk.py new file mode 100644 index 000000000..b9af977a3 --- /dev/null +++ b/dmff/admp/parser_bk.py @@ -0,0 +1,577 @@ +# jichen: deprecated +from xml.dom import minidom +import numpy as np +import warnings +from collections import defaultdict + +def read_atom_line(line_full): + """ + Read atom line from pdb format + HETATM 1 H14 ORTE 0 6.301 0.693 1.919 1.00 0.00 H + + 1-6 7-11 13-16 17 18-20 22 23-26 27 28-30 31-38 39-46 47-54 55-60 61-66 67-72 73-76 77-78 79-80 + ATOM serial name altLoc resName chainID resSeq iCode _ x y z occupancy tempFactor _ segID element charge + """ + + line = line_full.rstrip("\n") + type_atm = line[0:6] + if type_atm == "ATOM " or type_atm == "HETATM": + + # Roy + serial = line[7:12].strip() + + name = line[12:16].strip() + + altLoc = line[16] + resName = line[17:21] + chainID = line[21] # Not used + + resSeq = int(line[22:26].split()[0]) # sequence identifier + iCode = line[26] # insertion code, not used + + # atomic coordinates + try: + coord = np.array( + [float(line[30:38]), float(line[38:46]), float(line[46:54])], + dtype=np.float64, + ) + except ValueError: + raise ValueError("Invalid or missing coordinate(s)") + + # occupancy & B factor + try: + occupancy = float(line[54:60]) + except ValueError: + occupancy = None # Rather than arbitrary zero or one + + if occupancy is not None and occupancy < 0: + warnings.warn("Negative occupancy in one or more atoms") + + try: + bfactor = float(line[60:66]) + except ValueError: + # The PDB use a default of zero if the data is missing + bfactor = 0.0 + + segid = line[72:76] # not used + element = line[76:78].strip().upper() + charge = line[79:81] + + else: + raise ValueError("Only ATOM and HETATM supported") + + return ( + type_atm, + serial, + name, + altLoc, + resName.strip(), + chainID, + resSeq, + iCode, + coord, + occupancy, + bfactor, + segid, + element, + charge, + ) + +def read_pdb(file): + """Read PDB files.""" + fileobj = open(file, 'r') + orig = np.identity(3) + trans = np.zeros(3) + serials = [] + names = [] + altLocs = [] + resNames = [] + chainIDs = [] + resSeqs = [] + iCodes = [] + positions = [] + occupancies = [] + tempFactors = [] + segId = [] + elements = [] + charges = [] + cell = None + pbc = None + cellpar = [] + conects = {} + # make sure that only one frame is read + continue_read_atoms_flag = True + # serial starts at 1 and we need to discard it and just keep align with positions + id = 0 + + for line in fileobj.readlines(): + if line.startswith('CRYST1'): + cellpar = [float(line[6:15]), # a + float(line[15:24]), # b + float(line[24:33]), # c + float(line[33:40]), # alpha + float(line[40:47]), # beta + float(line[47:54])] # gamma + + for c in range(3): + if line.startswith('ORIGX' + '123'[c]): + orig[c] = [float(line[10:20]), + float(line[20:30]), + float(line[30:40])] + trans[c] = float(line[45:55]) + + if ( + line.startswith("ATOM") + or line.startswith("HETATM") + and continue_read_atoms_flag + ): + # Atom name is arbitrary and does not necessarily + # contain the element symbol. The specification + # requires the element symbol to be in columns 77+78. + # Fall back to Atom name for files that do not follow + # the spec, e.g. packmol. + + # line_info = type_atm, serial, name, altLoc, resName, chainID, resSeq, iCode, coord, occupancy, tempFactor, segid, element, charge + line_info = read_atom_line(line) + + # serials.append(int(line_info[1])) + serials.append(id) + id += 1 + names.append(line_info[2]) + resNames.append(line_info[4]) + resSeqs.append(line_info[6]) + position = np.dot(orig, line_info[8]) + trans + positions.append(position) + if line_info[9] is not None: + occupancies.append(line_info[9]) + tempFactors.append(line_info[10]) + elements.append(line_info[-2]) + charges.append(line_info[-1] or 0) + + if line.startswith("END"): + # End of configuration reached + # According to the latest PDB file format (v3.30), + # this line should start with 'ENDMDL' (not 'END'), + # but in this way PDB trajectories from e.g. CP2K + # are supported (also VMD supports this format). + continue_read_atoms_flag = False + pass + + if line.startswith("CONECT"): + l = line.split() + center_atom_idx = int(l[1]) + bonded_atom_idx = [int(i) for i in l[2:]] + + conects[center_atom_idx] = bonded_atom_idx + fileobj.close() + + return {'serials': serials, + 'names': names, + 'resNames': resNames, + 'resSeqs': resSeqs, + 'positions': np.vstack(positions), + 'charges': charges, + 'connects': conects, + 'box': cellpar} + +def set_axis_type(atoms): + ZThenX = 0 + Bisector = 1 + ZBisect = 2 + ThreeFold = 3 + Zonly = 4 + NoAxisType = 5 + LastAxisTypeIndex = 6 + kStrings = ['kz', 'kx', 'ky'] + + for atom in atoms: + atomType = atom['type'] + kIndices = [atomType] + + for kString in kStrings: + + if kString in atom and atom[kString] != '': + kIndices.append(atom[kString]) + atom['axis_indices'] = kIndices + + # set axis type + + kIndicesLen = len(kIndices) + + if (kIndicesLen > 3): + ky = kIndices[3] + kyNegative = False + if ky.startswith('-'): + ky = kIndices[3] = ky[1:] + kyNegative = True + else: + ky = "" + + if (kIndicesLen > 2): + kx = kIndices[2] + kxNegative = False + if kx.startswith('-'): + kx = kIndices[2] = kx[1:] + kxNegative = True + else: + kx = "" + + if (kIndicesLen > 1): + kz = kIndices[1] + kzNegative = False + if kz.startswith('-'): + kz = kIndices[1] = kz[1:] + kzNegative = True + else: + kz = "" + + while(len(kIndices) < 4): + kIndices.append("") + + axisType = ZThenX + if (not kz): + axisType = NoAxisType + if (kz and not kx): + axisType = Zonly + if (kz and kzNegative or kx and kxNegative): + axisType = Bisector + if (kx and kxNegative and ky and kyNegative): + axisType = ZBisect + if (kz and kzNegative and kx and kxNegative and ky and kyNegative): + axisType = ThreeFold + + atom['axisType'] = axisType + + return atoms + +def read_xml(fileobj): + + fileobj = minidom.parse(fileobj) + + multipoles = fileobj.getElementsByTagName("Multipole") + + residueTemplates = [] + atomTemplates = [] + + for r in fileobj.getElementsByTagName('Residue'): + + resName = r.getAttribute("name") + residueTemplate = {'resName': resName, 'atoms': [], } + + + for a in r.getElementsByTagName('Atom'): + atomName = a.getAttribute('name') + atomType = a.getAttribute('type') + atomTemplate = {'name': atomName, 'type': atomType} + + residueTemplate['atoms'].append(atomTemplate) + atomTemplates.append(atomTemplate) + + topo = defaultdict(list) + for b in r.getElementsByTagName('Bond'): + + from_ = b.getAttribute('from') + to_ = b.getAttribute('to') + topo[from_].append(to_) + # topo[to_].append(from_) + + residueTemplate['topo'] = dict(topo) + residueTemplates.append(residueTemplate) + + for i, multipole in enumerate(multipoles): + + multiDict = { + "c0": float(multipole.getAttribute("c0")), + "dX": float(multipole.getAttribute("dX")), + "dY": float(multipole.getAttribute("dY")), + "dZ": float(multipole.getAttribute("dZ")), + "qXX": float(multipole.getAttribute("qXX")), + "qXY": float(multipole.getAttribute("qXY")), + "qYY": float(multipole.getAttribute("qYY")), + "qXZ": float(multipole.getAttribute("qXZ")), + "qYZ": float(multipole.getAttribute("qYZ")), + "qZZ": float(multipole.getAttribute("qZZ")), + "oXXX": float(multipole.getAttribute("oXXX")), + "oXXY": float(multipole.getAttribute("oXXY")), + "oXYY": float(multipole.getAttribute("oXYY")), + "oYYY": float(multipole.getAttribute("oYYY")), + "oXXZ": float(multipole.getAttribute("oXXZ")), + "oXYZ": float(multipole.getAttribute("oXYZ")), + "oYYZ": float(multipole.getAttribute("oYYZ")), + "oXZZ": float(multipole.getAttribute("oXZZ")), + "oYZZ": float(multipole.getAttribute("oYZZ")), + "oZZZ": float(multipole.getAttribute("oZZZ")), + "kx": multipole.getAttribute("kx"), + "kz": multipole.getAttribute("kz"), + "ky": multipole.getAttribute("ky") + } + + for template in atomTemplates: + if template['type'] == multipole.getAttribute("type"): + template.update(multiDict) + + + for p in fileobj.getElementsByTagName('Polarize'): + + pxx = p.getAttribute('polarizabilityXX') + pyy = p.getAttribute('polarizabilityYY') + pzz = p.getAttribute('polarizabilityZZ') + thole = p.getAttribute('thole') + polarDict = {'polarizabilityXX': pxx, 'polarizabilityYY': pyy, 'polarizabilityZZ':pzz, 'thole': thole} + + for template in atomTemplates: + if template['type'] == p.getAttribute('type'): + template.update(polarDict) + + set_axis_type(atomTemplates) + + return atomTemplates, residueTemplates + +def read_admp_xml(fileobj): + + fileobj = minidom.parse(fileobj) + + disp_coef = fileobj.getElementsByTagName("Dispcoeff") + multipoles = fileobj.getElementsByTagName("Multipole") + + residueTemplates = [] + atomTemplates = [] + + for r in fileobj.getElementsByTagName('Residue'): + + resName = r.getAttribute("name") + residueTemplate = {'resName': resName, 'atoms': [], } + + + for a in r.getElementsByTagName('Atom'): + atomName = a.getAttribute('name') + atomType = a.getAttribute('type') + atomTemplate = {'name': atomName, 'type': atomType} + + residueTemplate['atoms'].append(atomTemplate) + atomTemplates.append(atomTemplate) + + topo = defaultdict(list) + for b in r.getElementsByTagName('Bond'): + + from_ = b.getAttribute('from') + to_ = b.getAttribute('to') + topo[from_].append(to_) + # topo[to_].append(from_) + + residueTemplate['topo'] = dict(topo) + residueTemplates.append(residueTemplate) + + for i, dispcoeff in enumerate(disp_coef): + + dispDict = { + "A": float(dispcoeff.getAttribute("A")), + "B": float(dispcoeff.getAttribute("B")), + "Q": float(dispcoeff.getAttribute("Q")), + "C6": float(dispcoeff.getAttribute("C6")), + "C8": float(dispcoeff.getAttribute("C8")), + "C10": float(dispcoeff.getAttribute("C10")), + } + + for template in atomTemplates: + if template['type'] == dispcoeff.getAttribute("type"): + template.update(dispDict) + + for i, multipole in enumerate(multipoles): + + multiDict = { + "c0": float(multipole.getAttribute("c0")), + "dX": float(multipole.getAttribute("dX")), + "dY": float(multipole.getAttribute("dY")), + "dZ": float(multipole.getAttribute("dZ")), + "qXX": float(multipole.getAttribute("qXX")), + "qXY": float(multipole.getAttribute("qXY")), + "qYY": float(multipole.getAttribute("qYY")), + "qXZ": float(multipole.getAttribute("qXZ")), + "qYZ": float(multipole.getAttribute("qYZ")), + "qZZ": float(multipole.getAttribute("qZZ")), + "oXXX": float(multipole.getAttribute("oXXX")), + "oXXY": float(multipole.getAttribute("oXXY")), + "oXYY": float(multipole.getAttribute("oXYY")), + "oYYY": float(multipole.getAttribute("oYYY")), + "oXXZ": float(multipole.getAttribute("oXXZ")), + "oXYZ": float(multipole.getAttribute("oXYZ")), + "oYYZ": float(multipole.getAttribute("oYYZ")), + "oXZZ": float(multipole.getAttribute("oXZZ")), + "oYZZ": float(multipole.getAttribute("oYZZ")), + "oZZZ": float(multipole.getAttribute("oZZZ")), + "kx": multipole.getAttribute("kx"), + "kz": multipole.getAttribute("kz"), + "ky": multipole.getAttribute("ky") + } + + for template in atomTemplates: + if template['type'] == multipole.getAttribute("type"): + template.update(multiDict) + + + for p in fileobj.getElementsByTagName('Polarize'): + + pxx = p.getAttribute('polarizabilityXX') + pyy = p.getAttribute('polarizabilityYY') + pzz = p.getAttribute('polarizabilityZZ') + thole = p.getAttribute('thole') + polarDict = {'polarizabilityXX': pxx, 'polarizabilityYY': pyy, 'polarizabilityZZ':pzz, 'thole': thole} + + for template in atomTemplates: + if template['type'] == p.getAttribute('type'): + template.update(polarDict) + + set_axis_type(atomTemplates) + + return atomTemplates, residueTemplates + + +class Atom: + + def __init__(self, serial, name, resName, resSeq, position, charge, ) -> None: + self.serial = serial + self.name = name + self.position = position + self.charge = charge + self.resName = resName + self.charge = charge + self.linkAtom = [] + self.resSeq = resSeq + + def __eq__(self, o): + return o.serial == self.serial + + def link(self, atom): + if atom not in self.linkAtom: + self.linkAtom.append(atom) + if self not in atom.linkAtom: + atom.linkAtom.append(self) + + def __repr__(self) -> str: + return f'< Atom{self.serial}: {self.name} >' + +class Residue: + + def __init__(self, resName, resSeq) -> None: + self.resName = resName + self.resSeq = resSeq + self.atoms = {} + self.topo = [] + self.covalent_map = {} + + def add(self, serial, atom): + self.atoms[serial] = atom + + def __next__(self): + return next(self.atoms) + + def __getitem__(self, name): + for atom in self.atoms.values(): + if atom.name == name: + return atom + + def __repr__(self) -> str: + return f'< Residue{self.resSeq}: {self.resName} >' + +def init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplates, residueTemplates): + + residueDicts = {} + atomDicts = {} + + for name, seq in zip(resNames, resSeqs): + if seq not in residueDicts: + residueDicts[seq] = Residue(name, seq) + + + # build up residue + for serial, name, resName, resSeq, position, charge in zip(serials, names, resNames, resSeqs, positions, charges): + + atom = Atom(serial, name, resName, resSeq, position, charge) + + for a in atomTemplates: + if name == a['name']: + for k, v in a.items(): + setattr(atom, k, v) + atomDicts[serial] = atom + + residueDicts[resSeq].add(atom.serial, atom) + + + # build up topo + for residue in residueDicts.values(): + + for residueTemplate in residueTemplates: + if residueTemplate['resName'] == residue.resName: + template = residueTemplate + + for c, p in template['topo'].items(): + ctemp = template['atoms'][int(c)] + catom = residue[ctemp['name']] + + for pp in p: + ptemp = template['atoms'][int(pp)] + patom = residue[ptemp['name']] + catom.link(patom) + + # build up axis indices + for residue in residueDicts.values(): + + for atom in residue.atoms.values(): + indices = [index if index != '' else -1 for index in atom.axis_indices[1: ]] + + for patom in residue.atoms.values(): + if patom.serial == atom.serial: + continue + for i in range(len(indices)): + if indices[i] == patom.type: + indices[i] = patom.serial + break + + atom.axis_indices = indices + + + # build up covalent map in residue + for i in residue.atoms.values(): + visited = [i.serial] + residue.covalent_map[i.serial] = {} + for j in i.linkAtom: + residue.covalent_map[i.serial][j.serial] = 1 + visited.append(j.serial) + for k in j.linkAtom: + if k.serial not in visited: + residue.covalent_map[i.serial][k.serial] = 2 + visited.append(k.serial) + else: + continue + for l in k.linkAtom: + if l.serial not in visited: + residue.covalent_map[i.serial][l.serial] = 3 + visited.append(l.serial) + else: + continue + for m in l.linkAtom: + if m.serial not in visited: + residue.covalent_map[i.serial][m.serial] = 4 + visited.append(m.serial) + else: + continue + + return atomDicts, residueDicts + +def assemble_covalent(residueDicts, natoms): + + covalents = [c.covalent_map for c in residueDicts.values()] + + covalent_map = np.zeros((natoms, natoms), dtype=int) + + for covalent in covalents: + + for c, p in covalent.items(): + + for pp, dr in p.items(): + + covalent_map[c][pp] = dr + + return covalent_map + diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 19d29a905..960ee5cd6 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -27,7 +27,8 @@ from dmff.admp.pairwise import ( distribute_scalar, distribute_v3, - distribute_multipoles + distribute_multipoles, + distribute_matrix ) @@ -792,7 +793,8 @@ def pme_real(positions, box, pairs, r2 = distribute_v3(positions, pairs[:, 1]) Q_extendi = distribute_multipoles(Q_global, pairs[:, 0]) Q_extendj = distribute_multipoles(Q_global, pairs[:, 1]) - nbonds = covalent_map[pairs[:, 0], pairs[:, 1]] + nbonds = distribute_matrix(covalent_map,pairs[:, 0],pairs[:, 1]) + #nbonds = covalent_map[pairs[:, 0], pairs[:, 1]] indices = nbonds-1 mscales = distribute_scalar(mScales, indices) mscales = mscales * buffer_scales @@ -896,4 +898,4 @@ def pol_penalty(U_ind, pol): # this is to remove the singularity when pol=0 pol_pi = trim_val_0(pol) # pol_pi = pol/(jnp.exp((-pol+1e-08)*1e10)+1) + 1e-08/(jnp.exp((pol-1e-08)*1e10)+1) - return jnp.sum(0.5/pol_pi*(U_ind**2).T) * DIELECTRIC \ No newline at end of file + return jnp.sum(0.5/pol_pi*(U_ind**2).T) * DIELECTRIC diff --git a/examples/fluctuated_leading_term_waterff/.forcefield.xml.swp b/examples/fluctuated_leading_term_waterff/.forcefield.xml.swp deleted file mode 100644 index 5d3169be47a290c424602b54456567a7a70e3958..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 12288 zcmeHNO>g5w7@p-Db{7yxoIsiyxRGQW+p!}h5$%@J9zwf(ZPH8SCX>cmeJ^Zu|gFAn}Yno+jzGaNx3HtUmF)erMk2eV_SotLBh> zxYMO>)h4)}C*_+ zw(^ey)+h{q;zyH^r?pWyA7pbs`7eIylCo*=ST7C9?q^1w0&9PonUj zsdW#nfL4H9Csy5LLWoz5HTvQUA81Xq0$KsBfL1^&pcT*xXa%$aT7mzO0@>sW`55&+ zB5Qs_-mk3OrKxXP0j+>mKr5gX& zzO({b0j+>mKr8U@DNw0&2&Jv{EQx4#I^k`@@|ZyfV}Eu8qr$4N(%>la+XkyzX4A9k 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b/examples/fluctuated_leading_term_waterff/ref_out deleted file mode 100644 index d47bf8938..000000000 --- a/examples/fluctuated_leading_term_waterff/ref_out +++ /dev/null @@ -1,6 +0,0 @@ -Electrostatic Energy (kJ/mol) --133.75 -Dispersion Energy (kJ/mol) -54660.043 -Tang-Tonnies Damping (kJ/mol) -221523.0 diff --git a/examples/fluctuated_leading_term_waterff/residues.xml b/examples/fluctuated_leading_term_waterff/residues.xml new file mode 100644 index 000000000..3d4f36fb8 --- /dev/null +++ b/examples/fluctuated_leading_term_waterff/residues.xml @@ -0,0 +1,6 @@ + + + + + + diff --git a/examples/fluctuated_leading_term_waterff/run.py b/examples/fluctuated_leading_term_waterff/run.py index 130639820..c39607d8e 100755 --- a/examples/fluctuated_leading_term_waterff/run.py +++ b/examples/fluctuated_leading_term_waterff/run.py @@ -1,95 +1,40 @@ #!/usr/bin/env python import sys -from pathlib import Path -admp_path = Path(__file__).parent.parent.parent -sys.path.append(str(admp_path)) -import numpy as np import jax.numpy as jnp -from jax import grad, value_and_grad, jit -from jax_md import partition, space -#from dmff.admp.multipole import convert_cart2harm -from dmff.admp.pme import ADMPPmeForce,trim_val_0 -from dmff.admp.disp_pme import ADMPDispPmeForce -from dmff.admp.pairwise import generate_pairwise_interaction, TT_damping_qq_c6_kernel -from dmff.admp.parser import * -from dmff.utils import jit_condition -from dmff.admp.spatial import v_pbc_shift +import openmm.app as app +import openmm.unit as unit +from dmff.api import Hamiltonian +from jax_md import space, partition +from jax import value_and_grad, jit +import pickle + +def admp_calculator(positions, box, pairs, disp_params, pme_params): + E_disp = pot_disp(positions, box, pairs, disp_params) + E_pme = pot_pme(positions, box, pairs, pme_params) + return E_disp + E_pme -#compute the fluctuated leading term using the linear model -@jit_condition(static_argnums=()) -def compute_leading_terms(positions,box): - n_atoms = len(positions) - c0 = jnp.zeros(n_atoms) - c6_list = jnp.zeros(n_atoms) - box_inv = jnp.linalg.inv(box) - O = positions[::3] - H1 = positions[1::3] - H2 = positions[2::3] - ROH1 = H1 - O - ROH2 = H2 - O - ROH1 = v_pbc_shift(ROH1, box, box_inv) - ROH2 = v_pbc_shift(ROH2, box, box_inv) - dROH1 = jnp.linalg.norm(ROH1, axis=1) - dROH2 = jnp.linalg.norm(ROH2, axis=1) - costh = jnp.sum(ROH1 * ROH2, axis=1) / (dROH1 * dROH2) - angle = jnp.arccos(costh)*180/jnp.pi - dipole = -0.016858755+0.002287251*angle + 0.239667591*dROH1 + (-0.070483437)*dROH2 - charge_H = dipole/dROH1 - charge_O=charge_H*(-2) - C6_H = (-2.36066199 + (-0.007049238)*angle + 1.949429648*dROH1+ 2.097120784*dROH2) * 0.529**6 * 2625.5 - C6_O = (-8.641301261 + 0.093247893*angle + 11.90395358*(dROH1+ dROH2)) * 0.529**6 * 2625.5 - C6_H = trim_val_0(C6_H) - c0 = c0.at[::3].set(charge_O) - c0 = c0.at[1::3].set(charge_H) - c0 = c0.at[2::3].set(charge_H) - c6_list = c6_list.at[::3].set(jnp.sqrt(C6_O)) - c6_list = c6_list.at[1::3].set(jnp.sqrt(C6_H)) - c6_list = c6_list.at[2::3].set(jnp.sqrt(C6_H)) - return c0, c6_list - -#compute energy with fluctuated leading terms -def admp_calculator(positions, Q_local, axis_type, axis_indices, box, covalent_map, pol, tholes, c_list, q_list, a_list, b_list, pairs, rc): - c0, c6_list = compute_leading_terms(positions, box) - Q_local = Q_local.at[:,0].set(c0) #set fluctuated charge - c_list = c_list.at[:,0].set(c6_list) #set fluctuated C6 - q_list = c0 - - E1 = pme_force.get_energy(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales) - E2 = disp_pme_force.get_energy(positions, box, pairs, c_list, mScales) - E3 = TT_damping_qq_c6(positions, box, pairs, mScales, a_list, b_list, q_list, c_list[:,0]) - return E1 - E2 + E3 - - -# below is the validation code if __name__ == '__main__': - pdb = 'water_dimer.pdb' - xml = 'forcefield.xml' - - positions, Q_local, axis_type, axis_indices, box, covalent_map, pol, tholes, c_list, q_list, a_list, b_list \ - = read_input_info(pdb, xml) - - # setting of cutoff and scale factors + + H = Hamiltonian('forcefield.xml') + app.Topology.loadBondDefinitions("residues.xml") + pdb = app.PDBFile("water_dimer.pdb") rc = 4 - ethresh = 1e-4 - mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - lmax = 2 - pmax = 10 - lpol = True # the polarization will turned on if True - - - pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol, steps_pol=5) - disp_pme_force = ADMPDispPmeForce(box, covalent_map, rc, ethresh, pmax) - TT_damping_qq_c6 = generate_pairwise_interaction(TT_damping_qq_c6_kernel, covalent_map, static_args={}) + # generator stores all force field parameters + disp_generator, pme_generator = H.getGenerators() + + pot_disp, pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5) - #compute neighbour list + # construct inputs + positions = jnp.array(pdb.positions._value) * 10 + a, b, c = pdb.topology.getPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) * 10 + # neighbor list displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T + pairs = nbr.idx.T - tot_force = value_and_grad(admp_calculator,argnums=(0)) - ene, force = tot_force(positions, Q_local, axis_type, axis_indices, box, covalent_map, pol, tholes, c_list, q_list, a_list, b_list, pairs, rc) - print(ene) - print(force) + admp_calc = jit(value_and_grad(admp_calculator,argnums=(0))) + tot_ene, tot_force = admp_calc(positions, box, pairs, disp_generator.params, pme_generator.params) + print(tot_ene) + print(tot_force) diff --git a/examples/fluctuated_leading_term_waterff/tmp b/examples/fluctuated_leading_term_waterff/tmp deleted file mode 100644 index 55a961a36..000000000 --- a/examples/fluctuated_leading_term_waterff/tmp +++ /dev/null @@ -1,485 +0,0 @@ -Tracedwith with - primal = DeviceArray([-0.7778535 , 0.38892674, 0.38892674, -0.7754795 , - 0.38773975, 0.38773975], dtype=float32) - tangent = Tracedwith with - pval = (ShapedArray(float32[6]), None) - recipe = JaxprEqnRecipe(eqn_id=, in_tracers=(Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced, Traced), out_tracer_refs=[, ], out_avals=[ShapedArray(float32[6]), ShapedArray(float32[6])], primitive=xla_call, params={'device': None, 'backend': None, 'name': 'jvp(compute_leading_terms)', 'donated_invars': (False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False), 'inline': False, 'keep_unused': False, 'call_jaxpr': { lambda ; a:f32[6] b:i32[2,1] c:f32[] d:f32[2] e:f32[2] f:f32[2] g:f32[] h:f32[] - i:f32[] j:f32[2] k:f32[2] l:f32[2] m:f32[2] n:f32[2,3] o:f32[2,3] p:f32[3,3] - q:f32[3,3] r:i32[2,1] s:i32[2,1] t:f32[3,3] u:f32[3,3] v:i32[2,1] w:f32[2] x:f32[2] - y:f32[2,3] z:f32[2] ba:f32[2,3] bb:f32[] bc:f32[] bd:i32[2,1] be:i32[2,1] bf:f32[6] - bg:i32[2,1] bh:f32[2] bi:f32[] bj:f32[] bk:f32[] bl:f32[] bm:i32[2,1] bn:f32[2] - bo:i32[2] bp:f32[2] bq:bool[2] br:f32[2] bs:f32[] bt:f32[] bu:f32[] bv:f32[] - bw:f32[] bx:i32[2,1] by:f32[2] bz:f32[6,3]. let - ca:f32[2,3] = gather[ - dimension_numbers=GatherDimensionNumbers(offset_dims=(1,), collapsed_slice_dims=(0,), start_index_map=(0,)) - fill_value=None - indices_are_sorted=True - mode=GatherScatterMode.PROMISE_IN_BOUNDS - slice_sizes=(1, 3) - unique_indices=True - ] bz r - cb:f32[2,3] = broadcast_in_dim[broadcast_dimensions=(0, 1) shape=(2, 3)] ca - cc:f32[2,3] = gather[ - dimension_numbers=GatherDimensionNumbers(offset_dims=(1,), collapsed_slice_dims=(0,), start_index_map=(0,)) - fill_value=None - indices_are_sorted=True - mode=GatherScatterMode.PROMISE_IN_BOUNDS - slice_sizes=(1, 3) - unique_indices=True - ] bz s - cd:f32[2,3] = broadcast_in_dim[broadcast_dimensions=(0, 1) shape=(2, 3)] cc - ce:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; cf:f32[2,3] cg:f32[2,3]. let - ch:f32[2,3] = sub cf cg - in (ch,) } - name=jvp() - ] cb cd - ci:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; cj:f32[3,3] ck:f32[3,3] cl:f32[2,3]. let - cm:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; cn:f32[3,3] co:f32[2,3]. let - cp:f32[2,3] = dot_general[ - dimension_numbers=(((1,), (0,)), ((), ())) - precision=None - preferred_element_type=None - ] co cn - in (cp,) } - name=jvp(vmap(dot)) - ] ck cl - cq:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; cr:f32[2,3]. let in (cr,) } - name=jvp(vmap()) - ] cm - cs:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; ct:f32[3,3] cu:f32[2,3]. let - cv:f32[2,3] = dot_general[ - dimension_numbers=(((1,), (0,)), ((), ())) - precision=None - preferred_element_type=None - ] cu ct - in (cv,) } - name=jvp(vmap(dot)) - ] cj cq - in (cs,) } - name=jvp(vmap(pbc_shift)) - ] p q ce - cw:f32[2,3] = gather[ - dimension_numbers=GatherDimensionNumbers(offset_dims=(1,), collapsed_slice_dims=(0,), start_index_map=(0,)) - fill_value=None - indices_are_sorted=True - mode=GatherScatterMode.PROMISE_IN_BOUNDS - slice_sizes=(1, 3) - unique_indices=True - ] bz v - cx:f32[2,3] = broadcast_in_dim[broadcast_dimensions=(0, 1) shape=(2, 3)] cw - cy:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; cz:f32[2,3] da:f32[2,3]. let - db:f32[2,3] = sub cz da - in (db,) } - name=jvp() - ] cx cd - dc:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; dd:f32[3,3] de:f32[3,3] df:f32[2,3]. let - dg:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; dh:f32[3,3] di:f32[2,3]. let - dj:f32[2,3] = dot_general[ - dimension_numbers=(((1,), (0,)), ((), ())) - precision=None - preferred_element_type=None - ] di dh - in (dj,) } - name=jvp(vmap(dot)) - ] de df - dk:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; dl:f32[2,3]. let in (dl,) } - name=jvp(vmap()) - ] dg - dm:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; dn:f32[3,3] do:f32[2,3]. let - dp:f32[2,3] = dot_general[ - dimension_numbers=(((1,), (0,)), ((), ())) - precision=None - preferred_element_type=None - ] do dn - in (dp,) } - name=jvp(vmap(dot)) - ] dd dk - in (dm,) } - name=jvp(vmap(pbc_shift)) - ] t u cy - dq:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; dr:f32[2,3] ds:f32[2,3] dt:f32[2,3] du:f32[2,3]. let - dv:f32[2,3] = mul dt dr - dw:f32[2,3] = mul ds du - dx:f32[2,3] = add_any dv dw - in (dx,) } - name=jvp(fn) - ] n o ci dc - dy:f32[2] = xla_call[ - call_jaxpr={ lambda ; dz:f32[2,3]. let - ea:f32[2] = reduce_sum[axes=(1,)] dz - in (ea,) } - name=jvp(_reduce_sum) - ] dq - eb:f32[2] = xla_call[ - call_jaxpr={ lambda ; ec:f32[2] ed:f32[2,3] ee:f32[2,3]. let - ef:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; eg:f32[2,3]. let in (eg,) } - name=jvp(conjugate) - ] ee - eh:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; ei:f32[2,3] ej:f32[2,3] ek:f32[2,3] el:f32[2,3]. let - em:f32[2,3] = mul ek ei - en:f32[2,3] = mul ej el - eo:f32[2,3] = add_any em en - in (eo,) } - name=jvp(fn) - ] ed ed ee ef - ep:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; eq:f32[2,3]. let in (eq,) } - name=jvp(real) - ] eh - er:f32[2] = xla_call[ - call_jaxpr={ lambda ; es:f32[2,3]. let - et:f32[2] = reduce_sum[axes=(1,)] es - in (et,) } - name=jvp(_reduce_sum) - ] ep - eu:f32[2] = xla_call[ - call_jaxpr={ lambda ; ev:f32[2] ew:f32[2]. let - ex:f32[2] = mul ew ev - in (ex,) } - name=jvp() - ] ec er - in (eu,) } - name=jvp(norm) - ] x y ci - ey:f32[2] = xla_call[ - call_jaxpr={ lambda ; ez:f32[2] fa:f32[2,3] fb:f32[2,3]. let - fc:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; fd:f32[2,3]. let in (fd,) } - name=jvp(conjugate) - ] fb - fe:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; ff:f32[2,3] fg:f32[2,3] fh:f32[2,3] fi:f32[2,3]. let - fj:f32[2,3] = mul fh ff - fk:f32[2,3] = mul fg fi - fl:f32[2,3] = add_any fj fk - in (fl,) } - name=jvp(fn) - ] fa fa fb fc - fm:f32[2,3] = xla_call[ - call_jaxpr={ lambda ; fn:f32[2,3]. let in (fn,) } - name=jvp(real) - ] fe - fo:f32[2] = xla_call[ - call_jaxpr={ lambda ; fp:f32[2,3]. let - fq:f32[2] = reduce_sum[axes=(1,)] fp - in (fq,) } - name=jvp(_reduce_sum) - ] fm - fr:f32[2] = xla_call[ - call_jaxpr={ lambda ; fs:f32[2] ft:f32[2]. let - fu:f32[2] = mul ft fs - in (fu,) } - name=jvp() - ] ez fo - in (fr,) } - name=jvp(norm) - ] z ba dc - fv:f32[2] = xla_call[ - call_jaxpr={ lambda ; fw:f32[2] fx:f32[2] fy:f32[2] fz:f32[2]. let - ga:f32[2] = mul fy fw - gb:f32[2] = mul fx fz - gc:f32[2] = add_any ga gb - in (gc,) } - name=jvp(fn) - ] w d eb ey - gd:f32[2] = xla_call[ - call_jaxpr={ lambda ; ge:f32[2] gf:f32[2] gg:f32[2] gh:f32[2] gi:f32[2]. let - gj:f32[2] = div gh ge - gk:f32[2] = neg gi - gl:f32[2] = mul gk gf - gm:f32[2] = mul gl gg - gn:f32[2] = add_any gj gm - in (gn,) } - name=jvp(true_divide) - ] k l m dy fv - go:f32[2] = xla_call[ - call_jaxpr={ lambda ; gp:f32[2] gq:f32[2]. let - gr:f32[2] = mul gq gp - in (gr,) } - name=jvp() - ] j gd - gs:f32[2] = xla_call[ - call_jaxpr={ lambda ; gt:f32[] gu:f32[2]. let - gv:f32[2] = mul gu gt - in (gv,) } - name=jvp(fn) - ] i go - gw:f32[2] = xla_call[ - call_jaxpr={ lambda ; gx:f32[] gy:f32[2]. let - gz:f32[2] = div gy gx - in (gz,) } - name=jvp(true_divide) - ] h gs - ha:f32[2] = xla_call[ - call_jaxpr={ lambda ; hb:f32[] hc:f32[2]. let - hd:f32[2] = mul hc hb - in (hd,) } - name=jvp(fn) - ] g gw - he:f32[2] = xla_call[ - call_jaxpr={ lambda ; hf:f32[2]. let in (hf,) } - name=jvp(fn) - ] ha - hg:f32[2] = xla_call[ - call_jaxpr={ lambda ; hh:f32[] hi:f32[2]. let - hj:f32[2] = mul hi hh - in (hj,) } - name=jvp(fn) - ] bb eb - hk:f32[2] = xla_call[ - call_jaxpr={ lambda ; hl:f32[2] hm:f32[2]. let - hn:f32[2] = add hl hm - in (hn,) } - name=jvp(fn) - ] he hg - ho:f32[2] = xla_call[ - call_jaxpr={ lambda ; hp:f32[] hq:f32[2]. let - hr:f32[2] = mul hq hp - in (hr,) } - name=jvp(fn) - ] bc ey - hs:f32[2] = xla_call[ - call_jaxpr={ lambda ; ht:f32[2] hu:f32[2]. let - hv:f32[2] = add ht hu - in (hv,) } - name=jvp(fn) - ] hk ho - hw:f32[2] = xla_call[ - call_jaxpr={ lambda ; hx:f32[2] hy:f32[2] hz:f32[2] ia:f32[2] ib:f32[2]. let - ic:f32[2] = div ia hx - id:f32[2] = neg ib - ie:f32[2] = mul id hy - if:f32[2] = mul ie hz - ig:f32[2] = add_any ic if - in (ig,) } - name=jvp(true_divide) - ] d e f hs eb - ih:f32[2] = xla_call[ - call_jaxpr={ lambda ; ii:f32[] ij:f32[2]. let - ik:f32[2] = mul ij ii - in (ik,) } - name=jvp(fn) - ] c hw - il:f32[2] = xla_call[ - call_jaxpr={ lambda ; im:f32[2]. let in (im,) } - name=jvp(_squeeze) - ] ih - in:f32[6] = scatter[ - dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) - indices_are_sorted=True - mode=GatherScatterMode.FILL_OR_DROP - unique_indices=True - update_consts=() - update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } - ] a b il - iq:f32[2] = xla_call[ - call_jaxpr={ lambda ; ir:f32[2]. let in (ir,) } - name=jvp(_squeeze) - ] hw - is:f32[6] = scatter[ - dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) - indices_are_sorted=True - mode=GatherScatterMode.FILL_OR_DROP - unique_indices=True - update_consts=() - update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } - ] in bd iq - it:f32[2] = xla_call[ - call_jaxpr={ lambda ; iu:f32[2]. let in (iu,) } - name=jvp(_squeeze) - ] hw - iv:f32[6] = scatter[ - dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) - indices_are_sorted=True - mode=GatherScatterMode.FILL_OR_DROP - unique_indices=True - update_consts=() - update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } - ] is be it - iw:f32[2] = xla_call[ - call_jaxpr={ lambda ; ix:f32[] iy:f32[2]. let - iz:f32[2] = mul iy ix - in (iz,) } - name=jvp(fn) - ] bk gw - ja:f32[2] = xla_call[ - call_jaxpr={ lambda ; jb:f32[2]. let in (jb,) } - name=jvp(fn) - ] iw - jc:f32[2] = xla_call[ - call_jaxpr={ lambda ; jd:f32[2] je:f32[2]. let - jf:f32[2] = add jd je - in (jf,) } - name=jvp(fn) - ] eb ey - jg:f32[2] = xla_call[ - call_jaxpr={ lambda ; jh:f32[] ji:f32[2]. let - jj:f32[2] = mul ji jh - in (jj,) } - name=jvp(fn) - ] bl jc - jk:f32[2] = xla_call[ - call_jaxpr={ lambda ; jl:f32[2] jm:f32[2]. let - jn:f32[2] = add jl jm - in (jn,) } - name=jvp(fn) - ] ja jg - jo:f32[2] = xla_call[ - call_jaxpr={ lambda ; jp:f32[] jq:f32[2]. let - jr:f32[2] = mul jq jp - in (jr,) } - name=jvp(fn) - ] bj jk - js:f32[2] = xla_call[ - call_jaxpr={ lambda ; jt:f32[] ju:f32[2]. let - jv:f32[2] = mul ju jt - in (jv,) } - name=jvp(fn) - ] bi jo - jw:f32[2] = xla_call[ - call_jaxpr={ lambda ; jx:f32[2] jy:f32[2]. let - jz:f32[2] = mul jy jx - in (jz,) } - name=jvp() - ] bh js - ka:f32[2] = xla_call[ - call_jaxpr={ lambda ; kb:f32[2]. let in (kb,) } - name=jvp(_squeeze) - ] jw - kc:f32[6] = scatter[ - dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) - indices_are_sorted=True - mode=GatherScatterMode.FILL_OR_DROP - unique_indices=True - update_consts=() - update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } - ] bf bg ka - kd:f32[2] = xla_call[ - call_jaxpr={ lambda ; ke:f32[] kf:f32[2]. let - kg:f32[2] = mul kf ke - in (kg,) } - name=jvp(fn) - ] bu gw - kh:f32[2] = xla_call[ - call_jaxpr={ lambda ; ki:f32[2]. let in (ki,) } - name=jvp(fn) - ] kd - kj:f32[2] = xla_call[ - call_jaxpr={ lambda ; kk:f32[] kl:f32[2]. let - km:f32[2] = mul kl kk - in (km,) } - name=jvp(fn) - ] bv eb - kn:f32[2] = xla_call[ - call_jaxpr={ lambda ; ko:f32[2] kp:f32[2]. let - kq:f32[2] = add ko kp - in (kq,) } - name=jvp(fn) - ] kh kj - kr:f32[2] = xla_call[ - call_jaxpr={ lambda ; ks:f32[] kt:f32[2]. let - ku:f32[2] = mul kt ks - in (ku,) } - name=jvp(fn) - ] bw ey - kv:f32[2] = xla_call[ - call_jaxpr={ lambda ; kw:f32[2] kx:f32[2]. let - ky:f32[2] = add kw kx - in (ky,) } - name=jvp(fn) - ] kn kr - kz:f32[2] = xla_call[ - call_jaxpr={ lambda ; la:f32[] lb:f32[2]. let - lc:f32[2] = mul lb la - in (lc,) } - name=jvp(fn) - ] bt kv - ld:f32[2] = xla_call[ - call_jaxpr={ lambda ; le:f32[] lf:f32[2]. let - lg:f32[2] = mul lf le - in (lg,) } - name=jvp(fn) - ] bs kz - lh:f32[2] = xla_call[ - call_jaxpr={ lambda ; li:i32[2] lj:f32[2] lk:bool[2] ll:f32[2] lm:f32[2]. let - ln:f32[2] = xla_call[ - call_jaxpr={ lambda ; lo:i32[2] lp:f32[2] lq:bool[2] lr:f32[2] ls:f32[2]. let - lt:f32[2] = select_n lq lr ls - lu:f32[2] = select_n lo lp lp lt - in (lu,) } - name=jvp(_piecewise) - ] li lj lk ll lm - in (ln,) } - name=jvp(trim_val_0) - ] bo bp bq br ld - lv:f32[2] = xla_call[ - call_jaxpr={ lambda ; lw:f32[2] lx:f32[2]. let - ly:f32[2] = mul lx lw - in (ly,) } - name=jvp() - ] bn lh - lz:f32[2] = xla_call[ - call_jaxpr={ lambda ; ma:f32[2]. let in (ma,) } - name=jvp(_squeeze) - ] lv - mb:f32[6] = scatter[ - dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) - indices_are_sorted=True - mode=GatherScatterMode.FILL_OR_DROP - unique_indices=True - update_consts=() - update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } - ] kc bm lz - mc:f32[2] = xla_call[ - call_jaxpr={ lambda ; md:f32[2] me:f32[2]. let - mf:f32[2] = mul me md - in (mf,) } - name=jvp() - ] by lh - mg:f32[2] = xla_call[ - call_jaxpr={ lambda ; mh:f32[2]. let in (mh,) } - name=jvp(_squeeze) - ] mc - mi:f32[6] = scatter[ - dimension_numbers=ScatterDimensionNumbers(update_window_dims=(), inserted_window_dims=(0,), scatter_dims_to_operand_dims=(0,)) - indices_are_sorted=True - mode=GatherScatterMode.FILL_OR_DROP - unique_indices=True - update_consts=() - update_jaxpr={ lambda ; io:f32[] ip:f32[]. let in (ip,) } - ] mb bx mg - in (iv, mi) }}, effects=set(), source_info=SourceInfo(traceback=, name_stack=NameStack(stack=(Transform(name='jvp'),)))) diff --git a/examples/fluctuated_leading_term_waterff/water1024.pdb b/examples/fluctuated_leading_term_waterff/water1024.pdb deleted file mode 100644 index 61123b49d..000000000 --- a/examples/fluctuated_leading_term_waterff/water1024.pdb +++ /dev/null @@ -1,3075 +0,0 @@ -REMARK testcase for ADMP forcefield -CRYST1 50.000 50.000 50.000 90.00 90.00 90.00 P 1 1 -HETATM 1 O HOH A 1 6.151 10.912 26.734 1.00 0.00 O -HETATM 2 H1 HOH A 1 5.478 11.372 26.233 1.00 0.00 H -HETATM 3 H2 HOH A 1 6.773 11.592 26.985 1.00 0.00 H -HETATM 4 O HOH A 2 12.550 2.171 44.888 1.00 0.00 O -HETATM 5 H1 HOH A 2 13.046 2.984 44.792 1.00 0.00 H -HETATM 6 H2 HOH A 2 12.159 2.229 45.758 1.00 0.00 H -HETATM 7 O HOH A 3 46.148 27.324 43.627 1.00 0.00 O -HETATM 8 H1 HOH A 3 46.403 28.072 44.167 1.00 0.00 H -HETATM 9 H2 HOH A 3 45.334 27.011 44.017 1.00 0.00 H -HETATM 10 O HOH A 4 40.594 22.790 34.698 1.00 0.00 O -HETATM 11 H1 HOH A 4 40.164 21.938 34.615 1.00 0.00 H -HETATM 12 H2 HOH A 4 39.930 23.359 35.082 1.00 0.00 H -HETATM 13 O HOH A 5 33.118 26.837 14.565 1.00 0.00 O -HETATM 14 H1 HOH A 5 33.572 26.369 15.267 1.00 0.00 H -HETATM 15 H2 HOH A 5 32.245 26.450 14.543 1.00 0.00 H -HETATM 16 O HOH A 6 40.034 31.573 47.251 1.00 0.00 O -HETATM 17 H1 HOH A 6 39.640 32.286 47.755 1.00 0.00 H -HETATM 18 H2 HOH A 6 39.677 31.674 46.371 1.00 0.00 H -HETATM 19 O HOH A 7 49.815 10.339 6.098 1.00 0.00 O -HETATM 20 H1 HOH A 7 49.912 11.183 6.540 1.00 0.00 H -HETATM 21 H2 HOH A 7 49.116 9.895 6.574 1.00 0.00 H -HETATM 22 O HOH A 8 10.855 9.466 36.213 1.00 0.00 O -HETATM 23 H1 HOH A 8 11.018 9.388 35.273 1.00 0.00 H -HETATM 24 H2 HOH A 8 9.916 9.319 36.308 1.00 0.00 H -HETATM 25 O HOH A 9 21.272 43.663 40.433 1.00 0.00 O -HETATM 26 H1 HOH A 9 21.139 43.690 41.380 1.00 0.00 H -HETATM 27 H2 HOH A 9 21.984 43.038 40.307 1.00 0.00 H -HETATM 28 O HOH A 10 35.753 44.780 38.645 1.00 0.00 O -HETATM 29 H1 HOH A 10 36.224 45.549 38.967 1.00 0.00 H -HETATM 30 H2 HOH A 10 34.836 45.047 38.630 1.00 0.00 H -HETATM 31 O HOH A 11 29.889 39.528 9.239 1.00 0.00 O -HETATM 32 H1 HOH A 11 29.181 39.592 8.598 1.00 0.00 H -HETATM 33 H2 HOH A 11 30.536 40.168 8.948 1.00 0.00 H -HETATM 34 O HOH A 12 21.616 29.638 45.881 1.00 0.00 O -HETATM 35 H1 HOH A 12 21.943 29.335 46.728 1.00 0.00 H -HETATM 36 H2 HOH A 12 20.739 29.971 46.065 1.00 0.00 H -HETATM 37 O HOH A 13 0.005 29.640 36.910 1.00 0.00 O -HETATM 38 H1 HOH A 13 0.000 30.328 37.575 1.00 0.00 H -HETATM 39 H2 HOH A 13 0.692 29.899 36.299 1.00 0.00 H -HETATM 40 O HOH A 14 2.764 43.853 42.732 1.00 0.00 O -HETATM 41 H1 HOH A 14 2.189 43.883 41.966 1.00 0.00 H -HETATM 42 H2 HOH A 14 2.986 44.766 42.902 1.00 0.00 H -HETATM 43 O HOH A 15 10.324 5.385 39.574 1.00 0.00 O -HETATM 44 H1 HOH A 15 9.508 5.129 40.005 1.00 0.00 H -HETATM 45 H2 HOH A 15 10.924 5.582 40.291 1.00 0.00 H -HETATM 46 O HOH A 16 16.091 35.659 5.421 1.00 0.00 O -HETATM 47 H1 HOH A 16 16.481 36.317 5.998 1.00 0.00 H -HETATM 48 H2 HOH A 16 15.967 36.111 4.588 1.00 0.00 H -HETATM 49 O HOH A 17 9.401 4.374 18.073 1.00 0.00 O -HETATM 50 H1 HOH A 17 8.784 3.933 17.489 1.00 0.00 H -HETATM 51 H2 HOH A 17 8.897 5.084 18.466 1.00 0.00 H -HETATM 52 O HOH A 18 20.255 44.908 19.573 1.00 0.00 O -HETATM 53 H1 HOH A 18 19.313 44.823 19.424 1.00 0.00 H -HETATM 54 H2 HOH A 18 20.537 44.034 19.838 1.00 0.00 H -HETATM 55 O HOH A 19 23.927 22.842 11.483 1.00 0.00 O -HETATM 56 H1 HOH A 19 23.610 23.507 12.095 1.00 0.00 H -HETATM 57 H2 HOH A 19 23.607 22.015 11.837 1.00 0.00 H -HETATM 58 O HOH A 20 43.629 25.630 31.651 1.00 0.00 O -HETATM 59 H1 HOH A 20 42.714 25.635 31.933 1.00 0.00 H -HETATM 60 H2 HOH A 20 44.088 26.146 32.311 1.00 0.00 H -HETATM 61 O HOH A 21 26.278 18.996 46.617 1.00 0.00 O -HETATM 62 H1 HOH A 21 25.644 19.703 46.737 1.00 0.00 H -HETATM 63 H2 HOH A 21 26.687 18.890 47.474 1.00 0.00 H -HETATM 64 O HOH A 22 43.578 0.881 26.370 1.00 0.00 O -HETATM 65 H1 HOH A 22 44.087 0.335 25.770 1.00 0.00 H -HETATM 66 H2 HOH A 22 42.697 0.890 26.001 1.00 0.00 H -HETATM 67 O HOH A 23 11.967 11.477 29.754 1.00 0.00 O -HETATM 68 H1 HOH A 23 11.838 12.395 29.516 1.00 0.00 H -HETATM 69 H2 HOH A 23 12.899 11.407 29.951 1.00 0.00 H -HETATM 70 O HOH A 24 0.851 35.755 36.667 1.00 0.00 O -HETATM 71 H1 HOH A 24 0.615 36.504 37.215 1.00 0.00 H -HETATM 72 H2 HOH A 24 1.803 35.794 36.602 1.00 0.00 H -HETATM 73 O HOH A 25 11.692 27.787 30.997 1.00 0.00 O -HETATM 74 H1 HOH A 25 11.485 28.635 30.604 1.00 0.00 H -HETATM 75 H2 HOH A 25 12.632 27.682 30.863 1.00 0.00 H -HETATM 76 O HOH A 26 8.295 17.260 23.637 1.00 0.00 O -HETATM 77 H1 HOH A 26 8.099 18.090 23.202 1.00 0.00 H -HETATM 78 H2 HOH A 26 7.453 16.958 23.972 1.00 0.00 H -HETATM 79 O HOH A 27 33.921 30.567 29.637 1.00 0.00 O -HETATM 80 H1 HOH A 27 33.946 31.514 29.496 1.00 0.00 H -HETATM 81 H2 HOH A 27 34.212 30.449 30.539 1.00 0.00 H -HETATM 82 O HOH A 28 41.329 36.813 18.771 1.00 0.00 O -HETATM 83 H1 HOH A 28 40.808 37.425 19.292 1.00 0.00 H -HETATM 84 H2 HOH A 28 42.076 37.328 18.471 1.00 0.00 H -HETATM 85 O HOH A 29 25.788 31.230 47.843 1.00 0.00 O -HETATM 86 H1 HOH A 29 26.400 30.669 48.319 1.00 0.00 H -HETATM 87 H2 HOH A 29 25.489 31.866 48.491 1.00 0.00 H -HETATM 88 O HOH A 30 26.887 29.994 38.981 1.00 0.00 O -HETATM 89 H1 HOH A 30 26.729 30.693 38.347 1.00 0.00 H -HETATM 90 H2 HOH A 30 26.048 29.872 39.422 1.00 0.00 H -HETATM 91 O HOH A 31 7.358 25.186 43.231 1.00 0.00 O -HETATM 92 H1 HOH A 31 7.137 26.106 43.372 1.00 0.00 H -HETATM 93 H2 HOH A 31 7.753 25.163 42.361 1.00 0.00 H -HETATM 94 O HOH A 32 48.233 28.815 26.308 1.00 0.00 O -HETATM 95 H1 HOH A 32 48.423 28.316 25.514 1.00 0.00 H -HETATM 96 H2 HOH A 32 48.407 28.206 27.023 1.00 0.00 H -HETATM 97 O HOH A 33 25.978 36.217 33.090 1.00 0.00 O -HETATM 98 H1 HOH A 33 26.211 35.656 32.351 1.00 0.00 H -HETATM 99 H2 HOH A 33 25.729 37.049 32.692 1.00 0.00 H -HETATM 100 O HOH A 34 1.073 18.333 3.389 1.00 0.00 O -HETATM 101 H1 HOH A 34 0.154 18.074 3.325 1.00 0.00 H -HETATM 102 H2 HOH A 34 1.387 18.335 2.487 1.00 0.00 H -HETATM 103 O HOH A 35 7.602 35.488 9.012 1.00 0.00 O -HETATM 104 H1 HOH A 35 7.851 34.610 8.722 1.00 0.00 H -HETATM 105 H2 HOH A 35 8.397 35.848 9.402 1.00 0.00 H -HETATM 106 O HOH A 36 31.687 29.537 12.400 1.00 0.00 O -HETATM 107 H1 HOH A 36 31.758 28.881 11.706 1.00 0.00 H -HETATM 108 H2 HOH A 36 31.082 30.190 12.054 1.00 0.00 H -HETATM 109 O HOH A 37 14.022 21.951 29.138 1.00 0.00 O -HETATM 110 H1 HOH A 37 13.922 21.147 29.648 1.00 0.00 H -HETATM 111 H2 HOH A 37 14.825 22.349 29.468 1.00 0.00 H -HETATM 112 O HOH A 38 35.815 5.649 30.538 1.00 0.00 O -HETATM 113 H1 HOH A 38 36.250 6.023 29.772 1.00 0.00 H -HETATM 114 H2 HOH A 38 34.919 5.976 30.490 1.00 0.00 H -HETATM 115 O HOH A 39 44.368 44.723 32.156 1.00 0.00 O -HETATM 116 H1 HOH A 39 43.554 44.530 32.622 1.00 0.00 H -HETATM 117 H2 HOH A 39 45.050 44.300 32.676 1.00 0.00 H -HETATM 118 O HOH A 40 43.418 43.692 25.308 1.00 0.00 O -HETATM 119 H1 HOH A 40 44.162 43.092 25.246 1.00 0.00 H -HETATM 120 H2 HOH A 40 43.389 44.129 24.458 1.00 0.00 H -HETATM 121 O HOH A 41 28.443 14.096 33.492 1.00 0.00 O -HETATM 122 H1 HOH A 41 28.129 13.598 32.737 1.00 0.00 H -HETATM 123 H2 HOH A 41 27.660 14.266 34.012 1.00 0.00 H -HETATM 124 O HOH A 42 15.934 39.259 20.862 1.00 0.00 O -HETATM 125 H1 HOH A 42 15.922 39.625 19.978 1.00 0.00 H -HETATM 126 H2 HOH A 42 16.146 38.336 20.738 1.00 0.00 H -HETATM 127 O HOH A 43 42.310 26.848 34.686 1.00 0.00 O -HETATM 128 H1 HOH A 43 42.731 26.283 34.037 1.00 0.00 H -HETATM 129 H2 HOH A 43 41.395 26.885 34.416 1.00 0.00 H -HETATM 130 O HOH A 44 33.903 16.522 25.778 1.00 0.00 O -HETATM 131 H1 HOH A 44 33.166 15.932 25.622 1.00 0.00 H -HETATM 132 H2 HOH A 44 34.062 16.466 26.718 1.00 0.00 H -HETATM 133 O HOH A 45 39.033 46.458 47.207 1.00 0.00 O -HETATM 134 H1 HOH A 45 39.439 46.519 48.072 1.00 0.00 H -HETATM 135 H2 HOH A 45 38.569 45.623 47.217 1.00 0.00 H -HETATM 136 O HOH A 46 23.853 44.157 14.062 1.00 0.00 O -HETATM 137 H1 HOH A 46 24.799 44.213 14.202 1.00 0.00 H -HETATM 138 H2 HOH A 46 23.519 45.013 14.324 1.00 0.00 H -HETATM 139 O HOH A 47 46.585 4.433 35.865 1.00 0.00 O -HETATM 140 H1 HOH A 47 46.425 4.030 36.719 1.00 0.00 H -HETATM 141 H2 HOH A 47 47.334 5.009 36.007 1.00 0.00 H -HETATM 142 O HOH A 48 45.664 30.713 43.434 1.00 0.00 O -HETATM 143 H1 HOH A 48 44.799 30.998 43.141 1.00 0.00 H -HETATM 144 H2 HOH A 48 45.716 30.996 44.346 1.00 0.00 H -HETATM 145 O HOH A 49 34.836 5.637 38.867 1.00 0.00 O -HETATM 146 H1 HOH A 49 34.438 4.914 39.352 1.00 0.00 H -HETATM 147 H2 HOH A 49 35.669 5.794 39.308 1.00 0.00 H -HETATM 148 O HOH A 50 49.255 19.337 7.792 1.00 0.00 O -HETATM 149 H1 HOH A 50 49.979 18.747 7.581 1.00 0.00 H -HETATM 150 H2 HOH A 50 49.112 19.839 6.992 1.00 0.00 H -HETATM 151 O HOH A 51 30.520 22.550 17.927 1.00 0.00 O -HETATM 152 H1 HOH A 51 30.968 22.070 18.624 1.00 0.00 H -HETATM 153 H2 HOH A 51 30.412 23.434 18.273 1.00 0.00 H -HETATM 154 O HOH A 52 16.816 13.004 12.328 1.00 0.00 O -HETATM 155 H1 HOH A 52 17.246 13.854 12.419 1.00 0.00 H -HETATM 156 H2 HOH A 52 17.508 12.414 12.035 1.00 0.00 H -HETATM 157 O HOH A 53 42.152 33.922 16.020 1.00 0.00 O -HETATM 158 H1 HOH A 53 42.914 34.320 15.599 1.00 0.00 H -HETATM 159 H2 HOH A 53 41.516 34.632 16.089 1.00 0.00 H -HETATM 160 O HOH A 54 34.962 1.054 39.704 1.00 0.00 O -HETATM 161 H1 HOH A 54 34.870 0.411 40.407 1.00 0.00 H -HETATM 162 H2 HOH A 54 34.728 1.888 40.107 1.00 0.00 H -HETATM 163 O HOH A 55 4.852 39.350 42.155 1.00 0.00 O -HETATM 164 H1 HOH A 55 5.462 39.987 42.528 1.00 0.00 H -HETATM 165 H2 HOH A 55 4.131 39.311 42.780 1.00 0.00 H -HETATM 166 O HOH A 56 35.052 8.586 38.954 1.00 0.00 O -HETATM 167 H1 HOH A 56 34.984 8.724 38.009 1.00 0.00 H -HETATM 168 H2 HOH A 56 34.941 9.455 39.334 1.00 0.00 H -HETATM 169 O HOH A 57 23.302 13.812 8.923 1.00 0.00 O -HETATM 170 H1 HOH A 57 23.496 13.120 9.556 1.00 0.00 H -HETATM 171 H2 HOH A 57 23.795 14.569 9.234 1.00 0.00 H -HETATM 172 O HOH A 58 48.045 47.881 33.392 1.00 0.00 O -HETATM 173 H1 HOH A 58 48.827 47.469 33.024 1.00 0.00 H -HETATM 174 H2 HOH A 58 47.318 47.503 32.900 1.00 0.00 H -HETATM 175 O HOH A 59 47.963 47.365 38.718 1.00 0.00 O -HETATM 176 H1 HOH A 59 47.969 48.195 38.241 1.00 0.00 H -HETATM 177 H2 HOH A 59 47.689 46.717 38.072 1.00 0.00 H -HETATM 178 O HOH A 60 46.169 21.437 10.235 1.00 0.00 O -HETATM 179 H1 HOH A 60 46.467 21.817 9.409 1.00 0.00 H -HETATM 180 H2 HOH A 60 45.348 20.998 10.018 1.00 0.00 H -HETATM 181 O HOH A 61 27.218 32.487 26.197 1.00 0.00 O -HETATM 182 H1 HOH A 61 26.479 32.932 26.612 1.00 0.00 H -HETATM 183 H2 HOH A 61 27.982 32.772 26.694 1.00 0.00 H -HETATM 184 O HOH A 62 43.817 36.399 16.494 1.00 0.00 O -HETATM 185 H1 HOH A 62 43.957 35.778 17.209 1.00 0.00 H -HETATM 186 H2 HOH A 62 44.666 36.819 16.369 1.00 0.00 H -HETATM 187 O HOH A 63 10.054 12.231 43.611 1.00 0.00 O -HETATM 188 H1 HOH A 63 10.384 12.877 44.236 1.00 0.00 H -HETATM 189 H2 HOH A 63 9.198 11.978 43.953 1.00 0.00 H -HETATM 190 O HOH A 64 9.767 39.986 9.024 1.00 0.00 O -HETATM 191 H1 HOH A 64 9.274 40.803 9.103 1.00 0.00 H -HETATM 192 H2 HOH A 64 10.675 40.235 9.188 1.00 0.00 H -HETATM 193 O HOH A 65 27.980 33.009 22.732 1.00 0.00 O -HETATM 194 H1 HOH A 65 27.293 33.033 22.066 1.00 0.00 H -HETATM 195 H2 HOH A 65 28.552 33.743 22.516 1.00 0.00 H -HETATM 196 O HOH A 66 0.006 35.929 39.629 1.00 0.00 O -HETATM 197 H1 HOH A 66 0.274 36.792 39.946 1.00 0.00 H -HETATM 198 H2 HOH A 66 0.198 35.336 40.353 1.00 0.00 H -HETATM 199 O HOH A 67 43.754 5.879 33.391 1.00 0.00 O -HETATM 200 H1 HOH A 67 43.383 5.141 33.875 1.00 0.00 H -HETATM 201 H2 HOH A 67 43.226 6.631 33.654 1.00 0.00 H -HETATM 202 O HOH A 68 16.153 5.452 7.416 1.00 0.00 O -HETATM 203 H1 HOH A 68 15.998 5.819 8.287 1.00 0.00 H -HETATM 204 H2 HOH A 68 16.201 4.508 7.557 1.00 0.00 H -HETATM 205 O HOH A 69 6.157 37.365 7.820 1.00 0.00 O -HETATM 206 H1 HOH A 69 5.738 36.539 7.575 1.00 0.00 H -HETATM 207 H2 HOH A 69 6.201 37.864 7.006 1.00 0.00 H -HETATM 208 O HOH A 70 38.820 21.685 4.868 1.00 0.00 O -HETATM 209 H1 HOH A 70 39.706 21.536 4.536 1.00 0.00 H -HETATM 210 H2 HOH A 70 38.906 22.430 5.460 1.00 0.00 H -HETATM 211 O HOH A 71 39.752 4.314 34.768 1.00 0.00 O -HETATM 212 H1 HOH A 71 40.004 4.985 34.134 1.00 0.00 H -HETATM 213 H2 HOH A 71 40.069 3.495 34.393 1.00 0.00 H -HETATM 214 O HOH A 72 30.828 4.957 13.676 1.00 0.00 O -HETATM 215 H1 HOH A 72 30.521 4.100 13.973 1.00 0.00 H -HETATM 216 H2 HOH A 72 30.570 5.560 14.370 1.00 0.00 H -HETATM 217 O HOH A 73 11.951 36.221 14.674 1.00 0.00 O -HETATM 218 H1 HOH A 73 12.442 36.365 13.864 1.00 0.00 H -HETATM 219 H2 HOH A 73 12.520 35.666 15.204 1.00 0.00 H -HETATM 220 O HOH A 74 17.071 15.826 34.735 1.00 0.00 O -HETATM 221 H1 HOH A 74 17.590 15.040 34.906 1.00 0.00 H -HETATM 222 H2 HOH A 74 16.670 16.039 35.576 1.00 0.00 H -HETATM 223 O HOH A 75 4.308 9.229 33.467 1.00 0.00 O -HETATM 224 H1 HOH A 75 4.260 8.729 34.282 1.00 0.00 H -HETATM 225 H2 HOH A 75 5.209 9.546 33.431 1.00 0.00 H -HETATM 226 O HOH A 76 1.199 8.357 46.881 1.00 0.00 O -HETATM 227 H1 HOH A 76 1.402 8.042 47.762 1.00 0.00 H -HETATM 228 H2 HOH A 76 0.250 8.279 46.809 1.00 0.00 H -HETATM 229 O HOH A 77 17.732 48.670 27.048 1.00 0.00 O -HETATM 230 H1 HOH A 77 17.835 47.719 27.007 1.00 0.00 H -HETATM 231 H2 HOH A 77 17.883 48.968 26.153 1.00 0.00 H -HETATM 232 O HOH A 78 29.805 38.190 27.814 1.00 0.00 O -HETATM 233 H1 HOH A 78 28.966 38.650 27.818 1.00 0.00 H -HETATM 234 H2 HOH A 78 30.421 38.808 28.204 1.00 0.00 H -HETATM 235 O HOH A 79 21.317 23.625 29.134 1.00 0.00 O -HETATM 236 H1 HOH A 79 20.712 23.764 28.405 1.00 0.00 H -HETATM 237 H2 HOH A 79 20.924 24.093 29.867 1.00 0.00 H -HETATM 238 O HOH A 80 42.732 7.143 49.361 1.00 0.00 O -HETATM 239 H1 HOH A 80 42.541 7.515 48.500 1.00 0.00 H -HETATM 240 H2 HOH A 80 42.628 7.873 49.968 1.00 0.00 H -HETATM 241 O HOH A 81 16.255 5.466 38.637 1.00 0.00 O -HETATM 242 H1 HOH A 81 15.533 4.970 39.024 1.00 0.00 H -HETATM 243 H2 HOH A 81 16.744 4.824 38.127 1.00 0.00 H -HETATM 244 O HOH A 82 28.221 24.013 19.080 1.00 0.00 O -HETATM 245 H1 HOH A 82 27.291 24.099 18.870 1.00 0.00 H -HETATM 246 H2 HOH A 82 28.617 24.821 18.759 1.00 0.00 H -HETATM 247 O HOH A 83 9.793 26.257 39.436 1.00 0.00 O -HETATM 248 H1 HOH A 83 9.011 26.319 39.984 1.00 0.00 H -HETATM 249 H2 HOH A 83 9.850 27.106 39.001 1.00 0.00 H -HETATM 250 O HOH A 84 39.514 8.011 42.206 1.00 0.00 O -HETATM 251 H1 HOH A 84 40.130 8.591 42.655 1.00 0.00 H -HETATM 252 H2 HOH A 84 39.971 7.175 42.145 1.00 0.00 H -HETATM 253 O HOH A 85 17.844 2.939 46.079 1.00 0.00 O -HETATM 254 H1 HOH A 85 17.782 2.522 46.939 1.00 0.00 H -HETATM 255 H2 HOH A 85 17.727 2.225 45.455 1.00 0.00 H -HETATM 256 O HOH A 86 48.868 44.392 42.012 1.00 0.00 O -HETATM 257 H1 HOH A 86 48.161 44.921 42.382 1.00 0.00 H -HETATM 258 H2 HOH A 86 48.464 43.922 41.285 1.00 0.00 H -HETATM 259 O HOH A 87 29.407 25.249 43.329 1.00 0.00 O -HETATM 260 H1 HOH A 87 29.004 24.976 42.504 1.00 0.00 H -HETATM 261 H2 HOH A 87 29.695 24.435 43.738 1.00 0.00 H -HETATM 262 O HOH A 88 11.728 38.155 2.936 1.00 0.00 O -HETATM 263 H1 HOH A 88 11.152 38.841 2.599 1.00 0.00 H -HETATM 264 H2 HOH A 88 11.829 37.545 2.207 1.00 0.00 H -HETATM 265 O HOH A 89 42.251 38.405 24.935 1.00 0.00 O -HETATM 266 H1 HOH A 89 43.208 38.419 24.973 1.00 0.00 H -HETATM 267 H2 HOH A 89 41.971 38.828 25.744 1.00 0.00 H -HETATM 268 O HOH A 90 21.103 25.734 44.801 1.00 0.00 O -HETATM 269 H1 HOH A 90 21.103 25.320 43.938 1.00 0.00 H -HETATM 270 H2 HOH A 90 22.026 25.882 44.999 1.00 0.00 H -HETATM 271 O HOH A 91 0.427 32.871 38.868 1.00 0.00 O -HETATM 272 H1 HOH A 91 0.998 33.597 38.616 1.00 0.00 H -HETATM 273 H2 HOH A 91 0.003 32.604 38.054 1.00 0.00 H -HETATM 274 O HOH A 92 49.217 30.965 18.351 1.00 0.00 O -HETATM 275 H1 HOH A 92 49.378 30.404 17.592 1.00 0.00 H -HETATM 276 H2 HOH A 92 48.768 31.730 17.994 1.00 0.00 H -HETATM 277 O HOH A 93 25.706 7.944 23.915 1.00 0.00 O -HETATM 278 H1 HOH A 93 26.560 7.688 24.263 1.00 0.00 H -HETATM 279 H2 HOH A 93 25.078 7.409 24.397 1.00 0.00 H -HETATM 280 O HOH A 94 1.609 42.292 37.577 1.00 0.00 O -HETATM 281 H1 HOH A 94 1.026 41.831 38.181 1.00 0.00 H -HETATM 282 H2 HOH A 94 2.485 42.149 37.931 1.00 0.00 H -HETATM 283 O HOH A 95 20.995 43.565 32.784 1.00 0.00 O -HETATM 284 H1 HOH A 95 20.286 43.882 33.344 1.00 0.00 H -HETATM 285 H2 HOH A 95 21.431 42.892 33.304 1.00 0.00 H -HETATM 286 O HOH A 96 31.514 3.565 5.591 1.00 0.00 O -HETATM 287 H1 HOH A 96 31.494 4.522 5.578 1.00 0.00 H -HETATM 288 H2 HOH A 96 30.612 3.307 5.770 1.00 0.00 H -HETATM 289 O HOH A 97 38.892 31.994 3.332 1.00 0.00 O -HETATM 290 H1 HOH A 97 38.892 32.717 2.705 1.00 0.00 H -HETATM 291 H2 HOH A 97 39.718 31.540 3.178 1.00 0.00 H -HETATM 292 O HOH A 98 30.446 33.862 11.753 1.00 0.00 O -HETATM 293 H1 HOH A 98 31.336 34.106 11.499 1.00 0.00 H -HETATM 294 H2 HOH A 98 30.510 33.648 12.682 1.00 0.00 H -HETATM 295 O HOH A 99 20.091 47.050 42.681 1.00 0.00 O -HETATM 296 H1 HOH A 99 19.353 47.461 42.231 1.00 0.00 H -HETATM 297 H2 HOH A 99 20.324 46.305 42.130 1.00 0.00 H -HETATM 298 O HOH A 100 14.273 31.618 29.238 1.00 0.00 O -HETATM 299 H1 HOH A 100 14.599 30.727 29.116 1.00 0.00 H -HETATM 300 H2 HOH A 100 14.952 32.057 29.747 1.00 0.00 H -HETATM 301 O HOH A 101 38.422 40.348 29.570 1.00 0.00 O -HETATM 302 H1 HOH A 101 39.052 39.635 29.458 1.00 0.00 H -HETATM 303 H2 HOH A 101 38.951 41.143 29.548 1.00 0.00 H -HETATM 304 O HOH A 102 7.507 47.780 9.342 1.00 0.00 O -HETATM 305 H1 HOH A 102 7.159 48.577 8.942 1.00 0.00 H -HETATM 306 H2 HOH A 102 7.977 47.340 8.636 1.00 0.00 H -HETATM 307 O HOH A 103 16.880 25.590 41.072 1.00 0.00 O -HETATM 308 H1 HOH A 103 17.419 25.940 40.362 1.00 0.00 H -HETATM 309 H2 HOH A 103 16.080 25.293 40.644 1.00 0.00 H -HETATM 310 O HOH A 104 27.531 1.908 35.206 1.00 0.00 O -HETATM 311 H1 HOH A 104 28.133 2.044 35.938 1.00 0.00 H -HETATM 312 H2 HOH A 104 26.698 2.265 35.509 1.00 0.00 H -HETATM 313 O HOH A 105 18.598 9.178 45.643 1.00 0.00 O -HETATM 314 H1 HOH A 105 18.553 8.792 46.518 1.00 0.00 H -HETATM 315 H2 HOH A 105 19.004 10.033 45.776 1.00 0.00 H -HETATM 316 O HOH A 106 35.802 8.011 11.689 1.00 0.00 O -HETATM 317 H1 HOH A 106 36.071 8.630 12.368 1.00 0.00 H -HETATM 318 H2 HOH A 106 36.581 7.892 11.148 1.00 0.00 H -HETATM 319 O HOH A 107 5.967 41.290 20.414 1.00 0.00 O -HETATM 320 H1 HOH A 107 5.324 40.621 20.181 1.00 0.00 H -HETATM 321 H2 HOH A 107 5.910 41.935 19.712 1.00 0.00 H -HETATM 322 O HOH A 108 7.595 18.776 47.511 1.00 0.00 O -HETATM 323 H1 HOH A 108 7.337 19.119 48.367 1.00 0.00 H -HETATM 324 H2 HOH A 108 8.057 17.963 47.706 1.00 0.00 H -HETATM 325 O HOH A 109 27.414 33.262 9.719 1.00 0.00 O -HETATM 326 H1 HOH A 109 26.718 33.338 10.373 1.00 0.00 H -HETATM 327 H2 HOH A 109 27.732 32.366 9.808 1.00 0.00 H -HETATM 328 O HOH A 110 14.293 34.508 44.917 1.00 0.00 O -HETATM 329 H1 HOH A 110 13.783 33.838 44.461 1.00 0.00 H -HETATM 330 H2 HOH A 110 15.090 34.059 45.193 1.00 0.00 H -HETATM 331 O HOH A 111 4.375 30.138 15.856 1.00 0.00 O -HETATM 332 H1 HOH A 111 4.898 30.914 16.059 1.00 0.00 H -HETATM 333 H2 HOH A 111 4.968 29.567 15.372 1.00 0.00 H -HETATM 334 O HOH A 112 44.428 30.610 4.467 1.00 0.00 O -HETATM 335 H1 HOH A 112 44.480 30.632 3.511 1.00 0.00 H -HETATM 336 H2 HOH A 112 45.289 30.900 4.763 1.00 0.00 H -HETATM 337 O HOH A 113 46.672 22.349 36.545 1.00 0.00 O -HETATM 338 H1 HOH A 113 46.225 23.169 36.334 1.00 0.00 H -HETATM 339 H2 HOH A 113 47.272 22.206 35.815 1.00 0.00 H -HETATM 340 O HOH A 114 20.688 38.088 21.293 1.00 0.00 O -HETATM 341 H1 HOH A 114 21.467 37.833 20.799 1.00 0.00 H -HETATM 342 H2 HOH A 114 20.980 38.125 22.202 1.00 0.00 H -HETATM 343 O HOH A 115 14.919 39.637 48.870 1.00 0.00 O -HETATM 344 H1 HOH A 115 14.463 40.350 48.422 1.00 0.00 H -HETATM 345 H2 HOH A 115 15.575 39.338 48.244 1.00 0.00 H -HETATM 346 O HOH A 116 5.498 15.531 41.933 1.00 0.00 O -HETATM 347 H1 HOH A 116 4.944 15.058 42.554 1.00 0.00 H -HETATM 348 H2 HOH A 116 6.381 15.452 42.289 1.00 0.00 H -HETATM 349 O HOH A 117 11.622 13.254 49.280 1.00 0.00 O -HETATM 350 H1 HOH A 117 11.424 12.793 48.465 1.00 0.00 H -HETATM 351 H2 HOH A 117 10.790 13.642 49.546 1.00 0.00 H -HETATM 352 O HOH A 118 31.956 15.269 12.934 1.00 0.00 O -HETATM 353 H1 HOH A 118 32.097 14.348 13.151 1.00 0.00 H -HETATM 354 H2 HOH A 118 32.782 15.698 13.150 1.00 0.00 H -HETATM 355 O HOH A 119 22.286 23.872 39.145 1.00 0.00 O -HETATM 356 H1 HOH A 119 23.042 23.531 39.623 1.00 0.00 H -HETATM 357 H2 HOH A 119 22.522 23.782 38.223 1.00 0.00 H -HETATM 358 O HOH A 120 11.045 43.884 36.405 1.00 0.00 O -HETATM 359 H1 HOH A 120 11.107 43.563 37.305 1.00 0.00 H -HETATM 360 H2 HOH A 120 10.896 43.101 35.879 1.00 0.00 H -HETATM 361 O HOH A 121 22.992 7.941 1.949 1.00 0.00 O -HETATM 362 H1 HOH A 121 22.504 7.247 1.506 1.00 0.00 H -HETATM 363 H2 HOH A 121 22.578 8.751 1.655 1.00 0.00 H -HETATM 364 O HOH A 122 5.889 34.711 37.399 1.00 0.00 O -HETATM 365 H1 HOH A 122 5.072 34.218 37.478 1.00 0.00 H -HETATM 366 H2 HOH A 122 5.884 35.044 36.503 1.00 0.00 H -HETATM 367 O HOH A 123 47.497 36.247 46.703 1.00 0.00 O -HETATM 368 H1 HOH A 123 47.488 36.859 45.966 1.00 0.00 H -HETATM 369 H2 HOH A 123 47.618 35.388 46.302 1.00 0.00 H -HETATM 370 O HOH A 124 40.451 48.946 44.772 1.00 0.00 O -HETATM 371 H1 HOH A 124 41.223 49.293 44.325 1.00 0.00 H -HETATM 372 H2 HOH A 124 39.712 49.247 44.246 1.00 0.00 H -HETATM 373 O HOH A 125 16.433 42.097 39.528 1.00 0.00 O -HETATM 374 H1 HOH A 125 16.730 41.559 38.794 1.00 0.00 H -HETATM 375 H2 HOH A 125 16.062 41.473 40.149 1.00 0.00 H -HETATM 376 O HOH A 126 31.541 38.601 7.207 1.00 0.00 O -HETATM 377 H1 HOH A 126 32.086 38.464 6.431 1.00 0.00 H -HETATM 378 H2 HOH A 126 30.841 37.956 7.128 1.00 0.00 H -HETATM 379 O HOH A 127 0.612 37.295 6.270 1.00 0.00 O -HETATM 380 H1 HOH A 127 0.905 37.597 5.410 1.00 0.00 H -HETATM 381 H2 HOH A 127 0.055 38.000 6.596 1.00 0.00 H -HETATM 382 O HOH A 128 46.443 12.298 5.973 1.00 0.00 O -HETATM 383 H1 HOH A 128 46.958 12.424 6.770 1.00 0.00 H -HETATM 384 H2 HOH A 128 45.535 12.379 6.257 1.00 0.00 H -HETATM 385 O HOH A 129 47.549 23.231 47.613 1.00 0.00 O -HETATM 386 H1 HOH A 129 48.268 22.632 47.412 1.00 0.00 H -HETATM 387 H2 HOH A 129 47.188 23.469 46.760 1.00 0.00 H -HETATM 388 O HOH A 130 38.046 16.133 27.846 1.00 0.00 O -HETATM 389 H1 HOH A 130 38.703 16.784 28.091 1.00 0.00 H -HETATM 390 H2 HOH A 130 37.299 16.319 28.412 1.00 0.00 H -HETATM 391 O HOH A 131 21.243 24.954 15.010 1.00 0.00 O -HETATM 392 H1 HOH A 131 21.504 25.816 14.687 1.00 0.00 H -HETATM 393 H2 HOH A 131 21.727 24.336 14.464 1.00 0.00 H -HETATM 394 O HOH A 132 6.098 0.851 4.968 1.00 0.00 O -HETATM 395 H1 HOH A 132 5.664 0.005 5.081 1.00 0.00 H -HETATM 396 H2 HOH A 132 5.702 1.222 4.181 1.00 0.00 H -HETATM 397 O HOH A 133 35.004 49.306 48.884 1.00 0.00 O -HETATM 398 H1 HOH A 133 35.905 49.042 48.698 1.00 0.00 H -HETATM 399 H2 HOH A 133 34.818 49.995 48.249 1.00 0.00 H -HETATM 400 O HOH A 134 41.038 31.736 7.277 1.00 0.00 O -HETATM 401 H1 HOH A 134 41.633 32.058 7.954 1.00 0.00 H -HETATM 402 H2 HOH A 134 40.168 31.995 7.577 1.00 0.00 H -HETATM 403 O HOH A 135 26.669 36.906 6.867 1.00 0.00 O -HETATM 404 H1 HOH A 135 25.717 36.997 6.829 1.00 0.00 H -HETATM 405 H2 HOH A 135 26.855 36.108 6.376 1.00 0.00 H -HETATM 406 O HOH A 136 21.380 16.109 7.514 1.00 0.00 O -HETATM 407 H1 HOH A 136 22.215 15.786 7.852 1.00 0.00 H -HETATM 408 H2 HOH A 136 21.342 15.789 6.615 1.00 0.00 H -HETATM 409 O HOH A 137 46.839 3.073 42.554 1.00 0.00 O -HETATM 410 H1 HOH A 137 46.920 3.851 43.105 1.00 0.00 H -HETATM 411 H2 HOH A 137 47.730 2.734 42.481 1.00 0.00 H -HETATM 412 O HOH A 138 16.644 32.128 47.096 1.00 0.00 O -HETATM 413 H1 HOH A 138 15.724 32.210 47.349 1.00 0.00 H -HETATM 414 H2 HOH A 138 17.117 32.069 47.924 1.00 0.00 H -HETATM 415 O HOH A 139 16.403 48.566 28.807 1.00 0.00 O -HETATM 416 H1 HOH A 139 16.918 48.625 29.612 1.00 0.00 H -HETATM 417 H2 HOH A 139 16.065 47.672 28.802 1.00 0.00 H -HETATM 418 O HOH A 140 5.299 25.530 19.192 1.00 0.00 O -HETATM 419 H1 HOH A 140 5.558 25.981 19.995 1.00 0.00 H -HETATM 420 H2 HOH A 140 4.484 25.085 19.417 1.00 0.00 H -HETATM 421 O HOH A 141 18.139 29.710 0.636 1.00 0.00 O -HETATM 422 H1 HOH A 141 18.427 30.299 1.333 1.00 0.00 H -HETATM 423 H2 HOH A 141 18.947 29.406 0.227 1.00 0.00 H -HETATM 424 O HOH A 142 48.630 38.232 31.076 1.00 0.00 O -HETATM 425 H1 HOH A 142 47.989 38.511 31.730 1.00 0.00 H -HETATM 426 H2 HOH A 142 48.111 37.810 30.394 1.00 0.00 H -HETATM 427 O HOH A 143 44.693 31.708 7.745 1.00 0.00 O -HETATM 428 H1 HOH A 143 43.961 31.504 7.163 1.00 0.00 H -HETATM 429 H2 HOH A 143 45.003 32.563 7.452 1.00 0.00 H -HETATM 430 O HOH A 144 44.045 8.301 26.038 1.00 0.00 O -HETATM 431 H1 HOH A 144 43.385 8.786 26.534 1.00 0.00 H -HETATM 432 H2 HOH A 144 43.700 8.266 25.147 1.00 0.00 H -HETATM 433 O HOH A 145 2.437 23.621 30.311 1.00 0.00 O -HETATM 434 H1 HOH A 145 2.809 23.674 31.192 1.00 0.00 H -HETATM 435 H2 HOH A 145 3.188 23.470 29.741 1.00 0.00 H -HETATM 436 O HOH A 146 32.696 21.306 12.777 1.00 0.00 O -HETATM 437 H1 HOH A 146 31.747 21.201 12.696 1.00 0.00 H -HETATM 438 H2 HOH A 146 32.835 22.251 12.766 1.00 0.00 H -HETATM 439 O HOH A 147 9.841 15.239 15.184 1.00 0.00 O -HETATM 440 H1 HOH A 147 10.627 15.723 14.930 1.00 0.00 H -HETATM 441 H2 HOH A 147 9.147 15.599 14.635 1.00 0.00 H -HETATM 442 O HOH A 148 38.483 44.372 36.216 1.00 0.00 O -HETATM 443 H1 HOH A 148 38.996 43.818 36.805 1.00 0.00 H -HETATM 444 H2 HOH A 148 38.715 45.265 36.460 1.00 0.00 H -HETATM 445 O HOH A 149 23.546 29.948 49.958 1.00 0.00 O -HETATM 446 H1 HOH A 149 22.849 29.881 49.305 1.00 0.00 H -HETATM 447 H2 HOH A 149 23.997 30.764 49.748 1.00 0.00 H -HETATM 448 O HOH A 150 32.581 40.735 7.418 1.00 0.00 O -HETATM 449 H1 HOH A 150 32.644 40.750 8.373 1.00 0.00 H -HETATM 450 H2 HOH A 150 31.833 41.294 7.216 1.00 0.00 H -HETATM 451 O HOH A 151 11.491 49.695 21.664 1.00 0.00 O -HETATM 452 H1 HOH A 151 11.081 49.877 20.818 1.00 0.00 H -HETATM 453 H2 HOH A 151 10.881 49.108 22.107 1.00 0.00 H -HETATM 454 O HOH A 152 42.077 18.402 9.716 1.00 0.00 O -HETATM 455 H1 HOH A 152 41.765 18.746 8.879 1.00 0.00 H -HETATM 456 H2 HOH A 152 43.003 18.216 9.570 1.00 0.00 H -HETATM 457 O HOH A 153 9.811 32.811 21.913 1.00 0.00 O -HETATM 458 H1 HOH A 153 8.998 32.374 21.661 1.00 0.00 H -HETATM 459 H2 HOH A 153 9.858 33.580 21.347 1.00 0.00 H -HETATM 460 O HOH A 154 31.511 3.291 2.057 1.00 0.00 O -HETATM 461 H1 HOH A 154 32.047 2.498 2.016 1.00 0.00 H -HETATM 462 H2 HOH A 154 32.012 3.945 1.574 1.00 0.00 H -HETATM 463 O HOH A 155 30.609 34.589 32.551 1.00 0.00 O -HETATM 464 H1 HOH A 155 29.844 34.976 32.126 1.00 0.00 H -HETATM 465 H2 HOH A 155 31.355 34.921 32.056 1.00 0.00 H -HETATM 466 O HOH A 156 33.475 41.242 16.494 1.00 0.00 O -HETATM 467 H1 HOH A 156 34.136 40.925 15.879 1.00 0.00 H -HETATM 468 H2 HOH A 156 32.680 41.330 15.972 1.00 0.00 H -HETATM 469 O HOH A 157 37.770 16.970 40.700 1.00 0.00 O -HETATM 470 H1 HOH A 157 38.390 16.990 39.971 1.00 0.00 H -HETATM 471 H2 HOH A 157 38.181 16.406 41.353 1.00 0.00 H -HETATM 472 O HOH A 158 20.332 8.906 24.932 1.00 0.00 O -HETATM 473 H1 HOH A 158 20.661 8.529 24.116 1.00 0.00 H -HETATM 474 H2 HOH A 158 21.026 9.494 25.224 1.00 0.00 H -HETATM 475 O HOH A 159 19.913 40.848 43.124 1.00 0.00 O -HETATM 476 H1 HOH A 159 19.615 39.968 43.358 1.00 0.00 H -HETATM 477 H2 HOH A 159 20.571 40.707 42.445 1.00 0.00 H -HETATM 478 O HOH A 160 34.903 15.713 44.966 1.00 0.00 O -HETATM 479 H1 HOH A 160 35.157 14.856 45.309 1.00 0.00 H -HETATM 480 H2 HOH A 160 35.256 16.339 45.596 1.00 0.00 H -HETATM 481 O HOH A 161 16.756 4.892 32.410 1.00 0.00 O -HETATM 482 H1 HOH A 161 17.588 4.435 32.531 1.00 0.00 H -HETATM 483 H2 HOH A 161 16.267 4.346 31.797 1.00 0.00 H -HETATM 484 O HOH A 162 20.926 29.788 22.021 1.00 0.00 O -HETATM 485 H1 HOH A 162 20.371 29.944 22.785 1.00 0.00 H -HETATM 486 H2 HOH A 162 20.506 29.065 21.560 1.00 0.00 H -HETATM 487 O HOH A 163 46.571 5.620 8.627 1.00 0.00 O -HETATM 488 H1 HOH A 163 45.774 6.150 8.622 1.00 0.00 H -HETATM 489 H2 HOH A 163 46.344 4.838 8.126 1.00 0.00 H -HETATM 490 O HOH A 164 27.339 13.897 10.465 1.00 0.00 O -HETATM 491 H1 HOH A 164 26.823 13.481 9.773 1.00 0.00 H -HETATM 492 H2 HOH A 164 27.585 14.747 10.105 1.00 0.00 H -HETATM 493 O HOH A 165 31.281 11.457 16.843 1.00 0.00 O -HETATM 494 H1 HOH A 165 31.381 12.270 17.339 1.00 0.00 H -HETATM 495 H2 HOH A 165 30.456 11.086 17.152 1.00 0.00 H -HETATM 496 O HOH A 166 11.629 43.905 25.743 1.00 0.00 O -HETATM 497 H1 HOH A 166 11.144 44.318 25.029 1.00 0.00 H -HETATM 498 H2 HOH A 166 12.297 44.544 25.983 1.00 0.00 H -HETATM 499 O HOH A 167 27.593 49.424 46.476 1.00 0.00 O -HETATM 500 H1 HOH A 167 26.866 49.956 46.800 1.00 0.00 H -HETATM 501 H2 HOH A 167 28.221 49.409 47.196 1.00 0.00 H -HETATM 502 O HOH A 168 7.488 38.316 1.522 1.00 0.00 O -HETATM 503 H1 HOH A 168 8.039 37.540 1.632 1.00 0.00 H -HETATM 504 H2 HOH A 168 8.098 39.051 1.544 1.00 0.00 H -HETATM 505 O HOH A 169 27.930 3.077 22.804 1.00 0.00 O -HETATM 506 H1 HOH A 169 26.987 2.957 22.693 1.00 0.00 H -HETATM 507 H2 HOH A 169 28.318 2.674 22.029 1.00 0.00 H -HETATM 508 O HOH A 170 22.588 29.803 25.328 1.00 0.00 O -HETATM 509 H1 HOH A 170 21.955 30.513 25.222 1.00 0.00 H -HETATM 510 H2 HOH A 170 22.778 29.786 26.264 1.00 0.00 H -HETATM 511 O HOH A 171 25.079 2.225 6.224 1.00 0.00 O -HETATM 512 H1 HOH A 171 24.301 2.512 5.746 1.00 0.00 H -HETATM 513 H2 HOH A 171 25.796 2.730 5.844 1.00 0.00 H -HETATM 514 O HOH A 172 43.046 26.916 5.457 1.00 0.00 O -HETATM 515 H1 HOH A 172 43.690 26.899 6.164 1.00 0.00 H -HETATM 516 H2 HOH A 172 42.805 26.001 5.327 1.00 0.00 H -HETATM 517 O HOH A 173 42.017 2.030 33.274 1.00 0.00 O -HETATM 518 H1 HOH A 173 41.953 2.026 32.319 1.00 0.00 H -HETATM 519 H2 HOH A 173 41.156 1.744 33.575 1.00 0.00 H -HETATM 520 O HOH A 174 38.595 41.652 23.812 1.00 0.00 O -HETATM 521 H1 HOH A 174 38.786 40.916 23.230 1.00 0.00 H -HETATM 522 H2 HOH A 174 37.846 42.089 23.411 1.00 0.00 H -HETATM 523 O HOH A 175 16.200 44.305 42.349 1.00 0.00 O -HETATM 524 H1 HOH A 175 15.472 44.103 42.937 1.00 0.00 H -HETATM 525 H2 HOH A 175 15.925 45.096 41.888 1.00 0.00 H -HETATM 526 O HOH A 176 4.993 29.996 4.393 1.00 0.00 O -HETATM 527 H1 HOH A 176 5.739 29.751 4.940 1.00 0.00 H -HETATM 528 H2 HOH A 176 5.380 30.247 3.556 1.00 0.00 H -HETATM 529 O HOH A 177 3.473 49.333 39.885 1.00 0.00 O -HETATM 530 H1 HOH A 177 4.355 49.360 40.256 1.00 0.00 H -HETATM 531 H2 HOH A 177 2.983 49.988 40.379 1.00 0.00 H -HETATM 532 O HOH A 178 14.655 12.992 2.773 1.00 0.00 O -HETATM 533 H1 HOH A 178 15.231 13.741 2.929 1.00 0.00 H -HETATM 534 H2 HOH A 178 13.786 13.299 3.023 1.00 0.00 H -HETATM 535 O HOH A 179 43.176 23.824 5.206 1.00 0.00 O -HETATM 536 H1 HOH A 179 42.999 22.997 5.654 1.00 0.00 H -HETATM 537 H2 HOH A 179 42.849 23.693 4.318 1.00 0.00 H -HETATM 538 O HOH A 180 5.085 4.543 3.763 1.00 0.00 O -HETATM 539 H1 HOH A 180 4.738 5.299 4.237 1.00 0.00 H -HETATM 540 H2 HOH A 180 4.670 3.788 4.177 1.00 0.00 H -HETATM 541 O HOH A 181 49.920 46.860 39.697 1.00 0.00 O -HETATM 542 H1 HOH A 181 49.453 47.197 40.462 1.00 0.00 H -HETATM 543 H2 HOH A 181 49.996 45.921 39.854 1.00 0.00 H -HETATM 544 O HOH A 182 13.467 6.961 32.688 1.00 0.00 O -HETATM 545 H1 HOH A 182 13.391 6.127 32.225 1.00 0.00 H -HETATM 546 H2 HOH A 182 12.870 7.548 32.226 1.00 0.00 H -HETATM 547 O HOH A 183 32.681 32.570 2.170 1.00 0.00 O -HETATM 548 H1 HOH A 183 31.816 32.673 2.568 1.00 0.00 H -HETATM 549 H2 HOH A 183 32.524 32.639 1.231 1.00 0.00 H -HETATM 550 O HOH A 184 30.853 7.823 25.435 1.00 0.00 O -HETATM 551 H1 HOH A 184 30.277 7.067 25.320 1.00 0.00 H -HETATM 552 H2 HOH A 184 30.466 8.313 26.158 1.00 0.00 H -HETATM 553 O HOH A 185 1.430 4.582 47.854 1.00 0.00 O -HETATM 554 H1 HOH A 185 0.995 5.062 48.559 1.00 0.00 H -HETATM 555 H2 HOH A 185 1.201 3.667 48.008 1.00 0.00 H -HETATM 556 O HOH A 186 30.226 37.405 24.165 1.00 0.00 O -HETATM 557 H1 HOH A 186 29.723 36.592 24.217 1.00 0.00 H -HETATM 558 H2 HOH A 186 31.136 37.134 24.271 1.00 0.00 H -HETATM 559 O HOH A 187 22.862 37.691 5.296 1.00 0.00 O -HETATM 560 H1 HOH A 187 23.478 37.523 6.010 1.00 0.00 H -HETATM 561 H2 HOH A 187 22.556 38.583 5.447 1.00 0.00 H -HETATM 562 O HOH A 188 40.674 39.983 41.945 1.00 0.00 O -HETATM 563 H1 HOH A 188 39.952 39.551 41.488 1.00 0.00 H -HETATM 564 H2 HOH A 188 40.717 40.855 41.557 1.00 0.00 H -HETATM 565 O HOH A 189 11.523 0.251 34.418 1.00 0.00 O -HETATM 566 H1 HOH A 189 11.552 1.203 34.523 1.00 0.00 H -HETATM 567 H2 HOH A 189 12.332 0.034 33.959 1.00 0.00 H -HETATM 568 O HOH A 190 1.773 22.373 3.296 1.00 0.00 O -HETATM 569 H1 HOH A 190 2.003 21.712 3.949 1.00 0.00 H -HETATM 570 H2 HOH A 190 2.171 23.179 3.617 1.00 0.00 H -HETATM 571 O HOH A 191 48.516 26.257 29.814 1.00 0.00 O -HETATM 572 H1 HOH A 191 49.335 26.730 29.959 1.00 0.00 H -HETATM 573 H2 HOH A 191 47.838 26.929 29.864 1.00 0.00 H -HETATM 574 O HOH A 192 48.953 31.403 4.436 1.00 0.00 O -HETATM 575 H1 HOH A 192 48.478 32.172 4.118 1.00 0.00 H -HETATM 576 H2 HOH A 192 49.079 30.860 3.660 1.00 0.00 H -HETATM 577 O HOH A 193 9.456 5.978 43.179 1.00 0.00 O -HETATM 578 H1 HOH A 193 8.979 6.259 43.960 1.00 0.00 H -HETATM 579 H2 HOH A 193 9.297 6.669 42.539 1.00 0.00 H -HETATM 580 O HOH A 194 31.701 9.900 37.973 1.00 0.00 O -HETATM 581 H1 HOH A 194 31.991 10.601 38.557 1.00 0.00 H -HETATM 582 H2 HOH A 194 30.793 9.739 38.221 1.00 0.00 H -HETATM 583 O HOH A 195 28.190 36.953 9.904 1.00 0.00 O -HETATM 584 H1 HOH A 195 27.972 37.357 9.064 1.00 0.00 H -HETATM 585 H2 HOH A 195 28.220 37.682 10.521 1.00 0.00 H -HETATM 586 O HOH A 196 17.262 25.041 12.174 1.00 0.00 O -HETATM 587 H1 HOH A 196 17.569 24.489 11.455 1.00 0.00 H -HETATM 588 H2 HOH A 196 16.388 25.321 11.908 1.00 0.00 H -HETATM 589 O HOH A 197 39.014 22.758 12.611 1.00 0.00 O -HETATM 590 H1 HOH A 197 39.097 22.274 11.789 1.00 0.00 H -HETATM 591 H2 HOH A 197 38.732 22.105 13.249 1.00 0.00 H -HETATM 592 O HOH A 198 39.306 24.018 2.933 1.00 0.00 O -HETATM 593 H1 HOH A 198 39.429 23.069 2.976 1.00 0.00 H -HETATM 594 H2 HOH A 198 38.692 24.150 2.213 1.00 0.00 H -HETATM 595 O HOH A 199 28.771 49.695 4.931 1.00 0.00 O -HETATM 596 H1 HOH A 199 29.215 49.569 5.770 1.00 0.00 H -HETATM 597 H2 HOH A 199 27.896 50.000 5.165 1.00 0.00 H -HETATM 598 O HOH A 200 10.530 26.023 15.999 1.00 0.00 O -HETATM 599 H1 HOH A 200 9.654 26.032 15.614 1.00 0.00 H -HETATM 600 H2 HOH A 200 10.936 26.832 15.695 1.00 0.00 H -HETATM 601 O HOH A 201 24.417 25.009 1.612 1.00 0.00 O -HETATM 602 H1 HOH A 201 24.564 25.877 1.235 1.00 0.00 H -HETATM 603 H2 HOH A 201 23.681 25.127 2.209 1.00 0.00 H -HETATM 604 O HOH A 202 9.546 41.461 48.203 1.00 0.00 O -HETATM 605 H1 HOH A 202 9.050 41.833 48.933 1.00 0.00 H -HETATM 606 H2 HOH A 202 9.653 40.539 48.429 1.00 0.00 H -HETATM 607 O HOH A 203 16.056 32.958 11.056 1.00 0.00 O -HETATM 608 H1 HOH A 203 15.565 32.495 10.378 1.00 0.00 H -HETATM 609 H2 HOH A 203 15.984 33.881 10.818 1.00 0.00 H -HETATM 610 O HOH A 204 10.169 24.718 30.067 1.00 0.00 O -HETATM 611 H1 HOH A 204 9.679 24.897 29.265 1.00 0.00 H -HETATM 612 H2 HOH A 204 10.010 23.793 30.247 1.00 0.00 H -HETATM 613 O HOH A 205 49.646 43.995 44.122 1.00 0.00 O -HETATM 614 H1 HOH A 205 49.398 44.688 44.735 1.00 0.00 H -HETATM 615 H2 HOH A 205 49.244 43.204 44.476 1.00 0.00 H -HETATM 616 O HOH A 206 23.292 31.088 29.956 1.00 0.00 O -HETATM 617 H1 HOH A 206 23.270 31.292 29.021 1.00 0.00 H -HETATM 618 H2 HOH A 206 23.823 31.781 30.343 1.00 0.00 H -HETATM 619 O HOH A 207 21.321 4.258 15.291 1.00 0.00 O -HETATM 620 H1 HOH A 207 21.469 3.639 14.575 1.00 0.00 H -HETATM 621 H2 HOH A 207 20.633 4.837 14.970 1.00 0.00 H -HETATM 622 O HOH A 208 45.943 25.910 40.486 1.00 0.00 O -HETATM 623 H1 HOH A 208 45.493 26.516 39.897 1.00 0.00 H -HETATM 624 H2 HOH A 208 46.835 25.862 40.147 1.00 0.00 H -HETATM 625 O HOH A 209 23.763 21.646 21.049 1.00 0.00 O -HETATM 626 H1 HOH A 209 24.190 22.500 21.120 1.00 0.00 H -HETATM 627 H2 HOH A 209 24.428 21.073 20.673 1.00 0.00 H -HETATM 628 O HOH A 210 20.855 27.815 1.501 1.00 0.00 O -HETATM 629 H1 HOH A 210 21.576 27.617 2.099 1.00 0.00 H -HETATM 630 H2 HOH A 210 20.284 28.399 1.997 1.00 0.00 H -HETATM 631 O HOH A 211 24.108 37.417 9.267 1.00 0.00 O -HETATM 632 H1 HOH A 211 23.281 37.370 8.786 1.00 0.00 H -HETATM 633 H2 HOH A 211 24.117 38.293 9.648 1.00 0.00 H -HETATM 634 O HOH A 212 25.984 3.490 13.636 1.00 0.00 O -HETATM 635 H1 HOH A 212 25.368 2.881 14.043 1.00 0.00 H -HETATM 636 H2 HOH A 212 26.045 3.201 12.727 1.00 0.00 H -HETATM 637 O HOH A 213 3.720 24.943 2.909 1.00 0.00 O -HETATM 638 H1 HOH A 213 3.252 24.515 2.192 1.00 0.00 H -HETATM 639 H2 HOH A 213 4.124 24.227 3.396 1.00 0.00 H -HETATM 640 O HOH A 214 20.947 49.086 28.589 1.00 0.00 O -HETATM 641 H1 HOH A 214 20.279 49.751 28.758 1.00 0.00 H -HETATM 642 H2 HOH A 214 20.502 48.424 28.064 1.00 0.00 H -HETATM 643 O HOH A 215 47.409 30.486 45.729 1.00 0.00 O -HETATM 644 H1 HOH A 215 47.339 30.757 46.645 1.00 0.00 H -HETATM 645 H2 HOH A 215 48.072 29.799 45.731 1.00 0.00 H -HETATM 646 O HOH A 216 3.064 33.066 35.397 1.00 0.00 O -HETATM 647 H1 HOH A 216 3.249 33.762 34.766 1.00 0.00 H -HETATM 648 H2 HOH A 216 3.227 33.464 36.250 1.00 0.00 H -HETATM 649 O HOH A 217 41.111 49.499 25.079 1.00 0.00 O -HETATM 650 H1 HOH A 217 41.237 48.558 24.953 1.00 0.00 H -HETATM 651 H2 HOH A 217 41.645 49.715 25.841 1.00 0.00 H -HETATM 652 O HOH A 218 40.002 42.842 31.581 1.00 0.00 O -HETATM 653 H1 HOH A 218 40.050 43.663 32.072 1.00 0.00 H -HETATM 654 H2 HOH A 218 40.430 42.199 32.143 1.00 0.00 H -HETATM 655 O HOH A 219 11.100 16.528 7.630 1.00 0.00 O -HETATM 656 H1 HOH A 219 11.530 15.922 7.025 1.00 0.00 H -HETATM 657 H2 HOH A 219 10.643 17.149 7.066 1.00 0.00 H -HETATM 658 O HOH A 220 8.327 19.626 37.582 1.00 0.00 O -HETATM 659 H1 HOH A 220 8.540 20.009 36.731 1.00 0.00 H -HETATM 660 H2 HOH A 220 9.174 19.412 37.969 1.00 0.00 H -HETATM 661 O HOH A 221 8.611 32.444 38.427 1.00 0.00 O -HETATM 662 H1 HOH A 221 9.386 32.371 38.985 1.00 0.00 H -HETATM 663 H2 HOH A 221 8.647 33.333 38.079 1.00 0.00 H -HETATM 664 O HOH A 222 32.992 13.476 19.962 1.00 0.00 O -HETATM 665 H1 HOH A 222 32.991 12.665 20.470 1.00 0.00 H -HETATM 666 H2 HOH A 222 33.589 14.055 20.432 1.00 0.00 H -HETATM 667 O HOH A 223 46.724 33.958 21.015 1.00 0.00 O -HETATM 668 H1 HOH A 223 46.679 34.356 20.146 1.00 0.00 H -HETATM 669 H2 HOH A 223 47.567 33.508 21.031 1.00 0.00 H -HETATM 670 O HOH A 224 7.194 33.808 26.261 1.00 0.00 O -HETATM 671 H1 HOH A 224 6.240 33.873 26.214 1.00 0.00 H -HETATM 672 H2 HOH A 224 7.366 32.878 26.397 1.00 0.00 H -HETATM 673 O HOH A 225 8.135 41.762 30.866 1.00 0.00 O -HETATM 674 H1 HOH A 225 7.579 42.479 30.560 1.00 0.00 H -HETATM 675 H2 HOH A 225 7.586 41.276 31.478 1.00 0.00 H -HETATM 676 O HOH A 226 24.786 22.809 15.681 1.00 0.00 O -HETATM 677 H1 HOH A 226 24.469 23.592 15.230 1.00 0.00 H -HETATM 678 H2 HOH A 226 24.570 22.088 15.092 1.00 0.00 H -HETATM 679 O HOH A 227 9.390 48.700 12.541 1.00 0.00 O -HETATM 680 H1 HOH A 227 9.275 49.316 13.266 1.00 0.00 H -HETATM 681 H2 HOH A 227 9.347 47.837 12.949 1.00 0.00 H -HETATM 682 O HOH A 228 26.651 37.376 44.836 1.00 0.00 O -HETATM 683 H1 HOH A 228 26.908 36.600 45.334 1.00 0.00 H -HETATM 684 H2 HOH A 228 26.316 37.033 44.009 1.00 0.00 H -HETATM 685 O HOH A 229 46.070 2.407 17.247 1.00 0.00 O -HETATM 686 H1 HOH A 229 46.868 2.492 16.724 1.00 0.00 H -HETATM 687 H2 HOH A 229 45.639 1.626 16.904 1.00 0.00 H -HETATM 688 O HOH A 230 42.495 37.411 21.587 1.00 0.00 O -HETATM 689 H1 HOH A 230 42.178 36.673 21.066 1.00 0.00 H -HETATM 690 H2 HOH A 230 41.703 37.869 21.864 1.00 0.00 H -HETATM 691 O HOH A 231 22.092 33.705 44.529 1.00 0.00 O -HETATM 692 H1 HOH A 231 22.847 33.380 45.019 1.00 0.00 H -HETATM 693 H2 HOH A 231 21.433 33.018 44.617 1.00 0.00 H -HETATM 694 O HOH A 232 15.949 3.189 21.628 1.00 0.00 O -HETATM 695 H1 HOH A 232 15.480 3.488 20.848 1.00 0.00 H -HETATM 696 H2 HOH A 232 16.826 3.556 21.538 1.00 0.00 H -HETATM 697 O HOH A 233 44.107 47.629 38.976 1.00 0.00 O -HETATM 698 H1 HOH A 233 44.552 48.455 39.166 1.00 0.00 H -HETATM 699 H2 HOH A 233 43.524 47.492 39.721 1.00 0.00 H -HETATM 700 O HOH A 234 49.993 33.094 37.445 1.00 0.00 O -HETATM 701 H1 HOH A 234 49.409 32.397 37.145 1.00 0.00 H -HETATM 702 H2 HOH A 234 49.769 33.847 36.901 1.00 0.00 H -HETATM 703 O HOH A 235 26.841 6.559 12.164 1.00 0.00 O -HETATM 704 H1 HOH A 235 26.902 7.283 11.540 1.00 0.00 H -HETATM 705 H2 HOH A 235 27.379 5.867 11.785 1.00 0.00 H -HETATM 706 O HOH A 236 49.478 25.544 32.415 1.00 0.00 O -HETATM 707 H1 HOH A 236 49.343 24.895 31.724 1.00 0.00 H -HETATM 708 H2 HOH A 236 50.000 26.230 32.004 1.00 0.00 H -HETATM 709 O HOH A 237 44.802 47.887 15.447 1.00 0.00 O -HETATM 710 H1 HOH A 237 45.029 47.292 14.733 1.00 0.00 H -HETATM 711 H2 HOH A 237 43.919 48.187 15.241 1.00 0.00 H -HETATM 712 O HOH A 238 36.338 36.398 26.144 1.00 0.00 O -HETATM 713 H1 HOH A 238 37.125 36.085 25.697 1.00 0.00 H -HETATM 714 H2 HOH A 238 36.497 36.215 27.068 1.00 0.00 H -HETATM 715 O HOH A 239 47.968 42.245 9.473 1.00 0.00 O -HETATM 716 H1 HOH A 239 47.845 41.299 9.556 1.00 0.00 H -HETATM 717 H2 HOH A 239 47.223 42.540 8.953 1.00 0.00 H -HETATM 718 O HOH A 240 0.920 2.386 6.555 1.00 0.00 O -HETATM 719 H1 HOH A 240 1.303 2.603 7.406 1.00 0.00 H -HETATM 720 H2 HOH A 240 0.553 3.208 6.239 1.00 0.00 H -HETATM 721 O HOH A 241 19.757 22.689 38.075 1.00 0.00 O -HETATM 722 H1 HOH A 241 20.100 23.185 37.331 1.00 0.00 H -HETATM 723 H2 HOH A 241 19.583 21.817 37.724 1.00 0.00 H -HETATM 724 O HOH A 242 4.961 16.536 25.784 1.00 0.00 O -HETATM 725 H1 HOH A 242 5.816 16.910 25.571 1.00 0.00 H -HETATM 726 H2 HOH A 242 4.821 15.862 25.122 1.00 0.00 H -HETATM 727 O HOH A 243 4.778 33.764 3.987 1.00 0.00 O -HETATM 728 H1 HOH A 243 5.297 34.388 3.479 1.00 0.00 H -HETATM 729 H2 HOH A 243 4.078 33.494 3.395 1.00 0.00 H -HETATM 730 O HOH A 244 40.482 45.841 25.384 1.00 0.00 O -HETATM 731 H1 HOH A 244 39.828 45.174 25.593 1.00 0.00 H -HETATM 732 H2 HOH A 244 40.047 46.672 25.565 1.00 0.00 H -HETATM 733 O HOH A 245 8.226 3.152 7.200 1.00 0.00 O -HETATM 734 H1 HOH A 245 9.004 2.595 7.202 1.00 0.00 H -HETATM 735 H2 HOH A 245 8.503 3.953 6.760 1.00 0.00 H -HETATM 736 O HOH A 246 16.814 36.361 43.840 1.00 0.00 O -HETATM 737 H1 HOH A 246 17.170 35.478 43.742 1.00 0.00 H -HETATM 738 H2 HOH A 246 17.411 36.796 44.446 1.00 0.00 H -HETATM 739 O HOH A 247 12.467 39.184 43.949 1.00 0.00 O -HETATM 740 H1 HOH A 247 11.670 39.482 43.510 1.00 0.00 H -HETATM 741 H2 HOH A 247 13.172 39.673 43.529 1.00 0.00 H -HETATM 742 O HOH A 248 45.796 46.573 8.069 1.00 0.00 O -HETATM 743 H1 HOH A 248 46.209 46.854 7.252 1.00 0.00 H -HETATM 744 H2 HOH A 248 45.911 45.625 8.084 1.00 0.00 H -HETATM 745 O HOH A 249 31.636 17.425 3.673 1.00 0.00 O -HETATM 746 H1 HOH A 249 32.420 16.883 3.761 1.00 0.00 H -HETATM 747 H2 HOH A 249 30.973 16.836 3.318 1.00 0.00 H -HETATM 748 O HOH A 250 33.046 2.496 20.363 1.00 0.00 O -HETATM 749 H1 HOH A 250 33.609 2.155 19.668 1.00 0.00 H -HETATM 750 H2 HOH A 250 32.305 1.894 20.391 1.00 0.00 H -HETATM 751 O HOH A 251 22.488 47.553 16.015 1.00 0.00 O -HETATM 752 H1 HOH A 251 22.762 47.379 15.114 1.00 0.00 H -HETATM 753 H2 HOH A 251 21.591 47.230 16.061 1.00 0.00 H -HETATM 754 O HOH A 252 32.223 48.328 19.335 1.00 0.00 O -HETATM 755 H1 HOH A 252 32.516 49.240 19.324 1.00 0.00 H -HETATM 756 H2 HOH A 252 32.680 47.937 20.078 1.00 0.00 H -HETATM 757 O HOH A 253 39.221 15.712 12.464 1.00 0.00 O -HETATM 758 H1 HOH A 253 39.487 16.070 11.617 1.00 0.00 H -HETATM 759 H2 HOH A 253 39.252 14.764 12.346 1.00 0.00 H -HETATM 760 O HOH A 254 49.371 12.566 25.498 1.00 0.00 O -HETATM 761 H1 HOH A 254 50.000 13.280 25.603 1.00 0.00 H -HETATM 762 H2 HOH A 254 48.585 12.984 25.152 1.00 0.00 H -HETATM 763 O HOH A 255 45.767 20.725 4.049 1.00 0.00 O -HETATM 764 H1 HOH A 255 45.899 21.661 4.201 1.00 0.00 H -HETATM 765 H2 HOH A 255 46.636 20.340 4.144 1.00 0.00 H -HETATM 766 O HOH A 256 8.350 30.570 35.016 1.00 0.00 O -HETATM 767 H1 HOH A 256 8.545 31.304 35.600 1.00 0.00 H -HETATM 768 H2 HOH A 256 7.448 30.331 35.223 1.00 0.00 H -HETATM 769 O HOH A 257 6.668 2.583 17.425 1.00 0.00 O -HETATM 770 H1 HOH A 257 6.375 3.493 17.478 1.00 0.00 H -HETATM 771 H2 HOH A 257 5.862 2.069 17.439 1.00 0.00 H -HETATM 772 O HOH A 258 2.896 25.375 36.149 1.00 0.00 O -HETATM 773 H1 HOH A 258 3.799 25.483 35.851 1.00 0.00 H -HETATM 774 H2 HOH A 258 2.533 24.701 35.577 1.00 0.00 H -HETATM 775 O HOH A 259 37.926 46.308 28.242 1.00 0.00 O -HETATM 776 H1 HOH A 259 37.760 47.226 28.025 1.00 0.00 H -HETATM 777 H2 HOH A 259 38.650 46.334 28.865 1.00 0.00 H -HETATM 778 O HOH A 260 6.359 32.728 46.267 1.00 0.00 O -HETATM 779 H1 HOH A 260 7.261 32.587 46.555 1.00 0.00 H -HETATM 780 H2 HOH A 260 6.250 33.677 46.273 1.00 0.00 H -HETATM 781 O HOH A 261 35.511 30.025 15.336 1.00 0.00 O -HETATM 782 H1 HOH A 261 34.644 29.644 15.479 1.00 0.00 H -HETATM 783 H2 HOH A 261 36.080 29.569 15.953 1.00 0.00 H -HETATM 784 O HOH A 262 10.205 33.369 33.228 1.00 0.00 O -HETATM 785 H1 HOH A 262 10.445 32.547 32.800 1.00 0.00 H -HETATM 786 H2 HOH A 262 10.930 33.961 33.037 1.00 0.00 H -HETATM 787 O HOH A 263 13.272 34.118 7.111 1.00 0.00 O -HETATM 788 H1 HOH A 263 12.599 34.034 7.788 1.00 0.00 H -HETATM 789 H2 HOH A 263 14.060 33.752 7.508 1.00 0.00 H -HETATM 790 O HOH A 264 20.925 4.120 41.968 1.00 0.00 O -HETATM 791 H1 HOH A 264 20.815 4.206 41.021 1.00 0.00 H -HETATM 792 H2 HOH A 264 21.408 4.902 42.228 1.00 0.00 H -HETATM 793 O HOH A 265 15.922 44.150 37.173 1.00 0.00 O -HETATM 794 H1 HOH A 265 15.469 44.775 36.607 1.00 0.00 H -HETATM 795 H2 HOH A 265 16.570 43.736 36.606 1.00 0.00 H -HETATM 796 O HOH A 266 12.918 24.815 25.567 1.00 0.00 O -HETATM 797 H1 HOH A 266 12.389 24.170 25.098 1.00 0.00 H -HETATM 798 H2 HOH A 266 12.965 25.565 24.976 1.00 0.00 H -HETATM 799 O HOH A 267 43.154 0.800 18.471 1.00 0.00 O -HETATM 800 H1 HOH A 267 43.152 1.716 18.193 1.00 0.00 H -HETATM 801 H2 HOH A 267 43.517 0.816 19.354 1.00 0.00 H -HETATM 802 O HOH A 268 12.343 6.684 49.427 1.00 0.00 O -HETATM 803 H1 HOH A 268 12.251 7.448 49.997 1.00 0.00 H -HETATM 804 H2 HOH A 268 11.742 6.037 49.790 1.00 0.00 H -HETATM 805 O HOH A 269 27.065 7.953 36.916 1.00 0.00 O -HETATM 806 H1 HOH A 269 27.819 8.452 36.600 1.00 0.00 H -HETATM 807 H2 HOH A 269 26.959 7.248 36.281 1.00 0.00 H -HETATM 808 O HOH A 270 46.680 5.017 2.258 1.00 0.00 O -HETATM 809 H1 HOH A 270 45.904 4.541 2.553 1.00 0.00 H -HETATM 810 H2 HOH A 270 47.336 4.852 2.933 1.00 0.00 H -HETATM 811 O HOH A 271 37.122 27.106 20.471 1.00 0.00 O -HETATM 812 H1 HOH A 271 37.820 27.598 20.904 1.00 0.00 H -HETATM 813 H2 HOH A 271 36.341 27.644 20.586 1.00 0.00 H -HETATM 814 O HOH A 272 36.262 32.606 23.681 1.00 0.00 O -HETATM 815 H1 HOH A 272 36.864 32.173 24.287 1.00 0.00 H -HETATM 816 H2 HOH A 272 36.525 33.524 23.695 1.00 0.00 H -HETATM 817 O HOH A 273 37.707 39.043 17.556 1.00 0.00 O -HETATM 818 H1 HOH A 273 36.884 39.436 17.264 1.00 0.00 H -HETATM 819 H2 HOH A 273 37.864 39.425 18.418 1.00 0.00 H -HETATM 820 O HOH A 274 34.521 24.436 22.560 1.00 0.00 O -HETATM 821 H1 HOH A 274 34.768 24.142 23.437 1.00 0.00 H -HETATM 822 H2 HOH A 274 33.595 24.214 22.483 1.00 0.00 H -HETATM 823 O HOH A 275 20.063 26.056 41.881 1.00 0.00 O -HETATM 824 H1 HOH A 275 19.214 26.157 42.312 1.00 0.00 H -HETATM 825 H2 HOH A 275 20.161 25.114 41.757 1.00 0.00 H -HETATM 826 O HOH A 276 35.555 44.832 23.361 1.00 0.00 O -HETATM 827 H1 HOH A 276 36.257 44.557 23.951 1.00 0.00 H -HETATM 828 H2 HOH A 276 35.153 45.581 23.796 1.00 0.00 H -HETATM 829 O HOH A 277 14.997 34.758 23.151 1.00 0.00 O -HETATM 830 H1 HOH A 277 15.427 35.497 23.581 1.00 0.00 H -HETATM 831 H2 HOH A 277 14.504 34.327 23.846 1.00 0.00 H -HETATM 832 O HOH A 278 48.101 18.597 19.776 1.00 0.00 O -HETATM 833 H1 HOH A 278 48.797 18.693 19.126 1.00 0.00 H -HETATM 834 H2 HOH A 278 47.373 18.208 19.294 1.00 0.00 H -HETATM 835 O HOH A 279 17.625 0.722 19.204 1.00 0.00 O -HETATM 836 H1 HOH A 279 17.554 0.371 18.316 1.00 0.00 H -HETATM 837 H2 HOH A 279 18.511 1.074 19.255 1.00 0.00 H -HETATM 838 O HOH A 280 16.838 33.485 23.198 1.00 0.00 O -HETATM 839 H1 HOH A 280 16.770 33.038 24.042 1.00 0.00 H -HETATM 840 H2 HOH A 280 17.775 33.612 23.066 1.00 0.00 H -HETATM 841 O HOH A 281 44.653 15.947 48.499 1.00 0.00 O -HETATM 842 H1 HOH A 281 43.917 15.694 47.941 1.00 0.00 H -HETATM 843 H2 HOH A 281 44.955 16.778 48.137 1.00 0.00 H -HETATM 844 O HOH A 282 7.923 37.987 9.095 1.00 0.00 O -HETATM 845 H1 HOH A 282 8.552 38.090 9.809 1.00 0.00 H -HETATM 846 H2 HOH A 282 7.427 38.804 9.091 1.00 0.00 H -HETATM 847 O HOH A 283 8.880 26.008 25.241 1.00 0.00 O -HETATM 848 H1 HOH A 283 9.802 25.754 25.197 1.00 0.00 H -HETATM 849 H2 HOH A 283 8.467 25.325 25.766 1.00 0.00 H -HETATM 850 O HOH A 284 42.802 36.005 10.941 1.00 0.00 O -HETATM 851 H1 HOH A 284 42.859 35.282 10.316 1.00 0.00 H -HETATM 852 H2 HOH A 284 43.044 36.779 10.436 1.00 0.00 H -HETATM 853 O HOH A 285 26.675 11.161 24.738 1.00 0.00 O -HETATM 854 H1 HOH A 285 26.446 10.835 23.868 1.00 0.00 H -HETATM 855 H2 HOH A 285 26.403 12.077 24.732 1.00 0.00 H -HETATM 856 O HOH A 286 39.857 27.830 43.979 1.00 0.00 O -HETATM 857 H1 HOH A 286 39.866 28.770 44.163 1.00 0.00 H -HETATM 858 H2 HOH A 286 39.871 27.415 44.839 1.00 0.00 H -HETATM 859 O HOH A 287 23.107 4.344 0.966 1.00 0.00 O -HETATM 860 H1 HOH A 287 23.301 4.267 0.031 1.00 0.00 H -HETATM 861 H2 HOH A 287 22.250 4.765 1.000 1.00 0.00 H -HETATM 862 O HOH A 288 23.338 29.767 20.894 1.00 0.00 O -HETATM 863 H1 HOH A 288 22.870 29.664 20.065 1.00 0.00 H -HETATM 864 H2 HOH A 288 23.403 28.881 21.246 1.00 0.00 H -HETATM 865 O HOH A 289 15.541 36.576 15.661 1.00 0.00 O -HETATM 866 H1 HOH A 289 16.305 36.097 15.984 1.00 0.00 H -HETATM 867 H2 HOH A 289 14.875 35.905 15.527 1.00 0.00 H -HETATM 868 O HOH A 290 42.254 28.010 22.939 1.00 0.00 O -HETATM 869 H1 HOH A 290 42.306 28.755 23.537 1.00 0.00 H -HETATM 870 H2 HOH A 290 41.938 27.288 23.479 1.00 0.00 H -HETATM 871 O HOH A 291 5.107 32.066 36.400 1.00 0.00 O -HETATM 872 H1 HOH A 291 5.855 31.833 36.951 1.00 0.00 H -HETATM 873 H2 HOH A 291 5.426 32.779 35.849 1.00 0.00 H -HETATM 874 O HOH A 292 20.963 48.896 12.843 1.00 0.00 O -HETATM 875 H1 HOH A 292 21.717 49.111 12.294 1.00 0.00 H -HETATM 876 H2 HOH A 292 20.727 48.005 12.592 1.00 0.00 H -HETATM 877 O HOH A 293 27.815 41.307 15.592 1.00 0.00 O -HETATM 878 H1 HOH A 293 27.201 41.776 16.157 1.00 0.00 H -HETATM 879 H2 HOH A 293 27.864 40.429 15.964 1.00 0.00 H -HETATM 880 O HOH A 294 14.876 29.051 20.106 1.00 0.00 O -HETATM 881 H1 HOH A 294 15.691 28.559 20.206 1.00 0.00 H -HETATM 882 H2 HOH A 294 14.245 28.410 19.784 1.00 0.00 H -HETATM 883 O HOH A 295 24.779 16.551 40.490 1.00 0.00 O -HETATM 884 H1 HOH A 295 24.797 17.183 41.208 1.00 0.00 H -HETATM 885 H2 HOH A 295 24.315 16.999 39.785 1.00 0.00 H -HETATM 886 O HOH A 296 0.003 18.378 44.475 1.00 0.00 O -HETATM 887 H1 HOH A 296 0.187 17.473 44.729 1.00 0.00 H -HETATM 888 H2 HOH A 296 0.838 18.713 44.153 1.00 0.00 H -HETATM 889 O HOH A 297 41.377 5.565 5.476 1.00 0.00 O -HETATM 890 H1 HOH A 297 40.764 5.148 6.082 1.00 0.00 H -HETATM 891 H2 HOH A 297 42.239 5.397 5.852 1.00 0.00 H -HETATM 892 O HOH A 298 46.676 27.229 12.482 1.00 0.00 O -HETATM 893 H1 HOH A 298 47.275 27.770 11.968 1.00 0.00 H -HETATM 894 H2 HOH A 298 46.621 26.405 12.001 1.00 0.00 H -HETATM 895 O HOH A 299 22.453 6.482 20.946 1.00 0.00 O -HETATM 896 H1 HOH A 299 21.630 6.075 21.220 1.00 0.00 H -HETATM 897 H2 HOH A 299 23.112 6.111 21.530 1.00 0.00 H -HETATM 898 O HOH A 300 47.543 29.422 31.288 1.00 0.00 O -HETATM 899 H1 HOH A 300 48.152 30.139 31.465 1.00 0.00 H -HETATM 900 H2 HOH A 300 47.965 28.649 31.658 1.00 0.00 H -HETATM 901 O HOH A 301 46.131 44.163 34.654 1.00 0.00 O -HETATM 902 H1 HOH A 301 45.851 44.257 35.565 1.00 0.00 H -HETATM 903 H2 HOH A 301 46.638 44.952 34.475 1.00 0.00 H -HETATM 904 O HOH A 302 31.240 14.669 36.268 1.00 0.00 O -HETATM 905 H1 HOH A 302 30.617 15.332 36.566 1.00 0.00 H -HETATM 906 H2 HOH A 302 31.219 13.996 36.945 1.00 0.00 H -HETATM 907 O HOH A 303 17.337 43.568 44.546 1.00 0.00 O -HETATM 908 H1 HOH A 303 18.060 42.942 44.603 1.00 0.00 H -HETATM 909 H2 HOH A 303 17.046 43.682 45.449 1.00 0.00 H -HETATM 910 O HOH A 304 48.897 2.300 47.328 1.00 0.00 O -HETATM 911 H1 HOH A 304 49.533 2.465 48.024 1.00 0.00 H -HETATM 912 H2 HOH A 304 49.415 1.946 46.607 1.00 0.00 H -HETATM 913 O HOH A 305 30.520 9.930 12.039 1.00 0.00 O -HETATM 914 H1 HOH A 305 31.203 9.789 11.383 1.00 0.00 H -HETATM 915 H2 HOH A 305 29.846 9.286 11.829 1.00 0.00 H -HETATM 916 O HOH A 306 22.699 42.527 44.985 1.00 0.00 O -HETATM 917 H1 HOH A 306 22.988 42.219 45.844 1.00 0.00 H -HETATM 918 H2 HOH A 306 22.431 41.736 44.522 1.00 0.00 H -HETATM 919 O HOH A 307 48.081 32.348 35.129 1.00 0.00 O -HETATM 920 H1 HOH A 307 48.933 32.364 34.693 1.00 0.00 H -HETATM 921 H2 HOH A 307 48.016 31.470 35.500 1.00 0.00 H -HETATM 922 O HOH A 308 28.611 1.440 27.509 1.00 0.00 O -HETATM 923 H1 HOH A 308 27.986 1.903 28.066 1.00 0.00 H -HETATM 924 H2 HOH A 308 28.571 0.532 27.803 1.00 0.00 H -HETATM 925 O HOH A 309 7.546 45.010 37.108 1.00 0.00 O -HETATM 926 H1 HOH A 309 8.107 45.412 36.445 1.00 0.00 H -HETATM 927 H2 HOH A 309 7.467 44.097 36.838 1.00 0.00 H -HETATM 928 O HOH A 310 19.541 32.042 32.548 1.00 0.00 O -HETATM 929 H1 HOH A 310 19.074 31.322 32.973 1.00 0.00 H -HETATM 930 H2 HOH A 310 19.128 32.833 32.890 1.00 0.00 H -HETATM 931 O HOH A 311 39.619 31.836 24.409 1.00 0.00 O -HETATM 932 H1 HOH A 311 39.333 30.997 24.768 1.00 0.00 H -HETATM 933 H2 HOH A 311 39.120 32.490 24.895 1.00 0.00 H -HETATM 934 O HOH A 312 38.255 11.232 33.445 1.00 0.00 O -HETATM 935 H1 HOH A 312 38.356 11.831 34.185 1.00 0.00 H -HETATM 936 H2 HOH A 312 38.732 11.649 32.730 1.00 0.00 H -HETATM 937 O HOH A 313 10.471 27.401 48.183 1.00 0.00 O -HETATM 938 H1 HOH A 313 10.850 26.524 48.112 1.00 0.00 H -HETATM 939 H2 HOH A 313 9.535 27.271 48.045 1.00 0.00 H -HETATM 940 O HOH A 314 7.668 41.618 41.125 1.00 0.00 O -HETATM 941 H1 HOH A 314 7.291 41.870 41.968 1.00 0.00 H -HETATM 942 H2 HOH A 314 7.838 40.681 41.206 1.00 0.00 H -HETATM 943 O HOH A 315 42.701 25.751 36.547 1.00 0.00 O -HETATM 944 H1 HOH A 315 42.936 24.824 36.503 1.00 0.00 H -HETATM 945 H2 HOH A 315 41.826 25.760 36.932 1.00 0.00 H -HETATM 946 O HOH A 316 39.267 2.564 8.046 1.00 0.00 O -HETATM 947 H1 HOH A 316 38.819 1.811 7.659 1.00 0.00 H -HETATM 948 H2 HOH A 316 39.026 3.301 7.489 1.00 0.00 H -HETATM 949 O HOH A 317 5.389 22.208 32.072 1.00 0.00 O -HETATM 950 H1 HOH A 317 5.311 22.998 32.607 1.00 0.00 H -HETATM 951 H2 HOH A 317 5.177 21.492 32.668 1.00 0.00 H -HETATM 952 O HOH A 318 36.651 16.083 36.303 1.00 0.00 O -HETATM 953 H1 HOH A 318 36.469 15.227 36.691 1.00 0.00 H -HETATM 954 H2 HOH A 318 36.976 16.612 37.029 1.00 0.00 H -HETATM 955 O HOH A 319 7.897 33.772 1.751 1.00 0.00 O -HETATM 956 H1 HOH A 319 7.870 34.616 2.202 1.00 0.00 H -HETATM 957 H2 HOH A 319 7.074 33.347 1.982 1.00 0.00 H -HETATM 958 O HOH A 320 36.946 9.379 7.835 1.00 0.00 O -HETATM 959 H1 HOH A 320 36.169 9.606 8.345 1.00 0.00 H -HETATM 960 H2 HOH A 320 36.799 8.476 7.559 1.00 0.00 H -HETATM 961 O HOH A 321 2.986 46.459 24.133 1.00 0.00 O -HETATM 962 H1 HOH A 321 2.777 45.746 24.737 1.00 0.00 H -HETATM 963 H2 HOH A 321 3.838 46.779 24.422 1.00 0.00 H -HETATM 964 O HOH A 322 39.305 7.930 48.041 1.00 0.00 O -HETATM 965 H1 HOH A 322 38.557 8.203 47.510 1.00 0.00 H -HETATM 966 H2 HOH A 322 39.083 7.050 48.338 1.00 0.00 H -HETATM 967 O HOH A 323 42.354 7.751 4.170 1.00 0.00 O -HETATM 968 H1 HOH A 323 43.214 8.172 4.164 1.00 0.00 H -HETATM 969 H2 HOH A 323 42.354 7.190 3.397 1.00 0.00 H -HETATM 970 O HOH A 324 26.287 43.225 6.433 1.00 0.00 O -HETATM 971 H1 HOH A 324 27.095 43.415 6.910 1.00 0.00 H -HETATM 972 H2 HOH A 324 26.560 42.665 5.708 1.00 0.00 H -HETATM 973 O HOH A 325 15.328 47.074 31.602 1.00 0.00 O -HETATM 974 H1 HOH A 325 15.541 47.955 31.295 1.00 0.00 H -HETATM 975 H2 HOH A 325 15.630 46.495 30.905 1.00 0.00 H -HETATM 976 O HOH A 326 24.931 2.659 47.471 1.00 0.00 O -HETATM 977 H1 HOH A 326 24.364 3.280 47.927 1.00 0.00 H -HETATM 978 H2 HOH A 326 24.340 1.977 47.157 1.00 0.00 H -HETATM 979 O HOH A 327 10.336 15.342 3.498 1.00 0.00 O -HETATM 980 H1 HOH A 327 11.191 15.741 3.338 1.00 0.00 H -HETATM 981 H2 HOH A 327 10.245 14.681 2.814 1.00 0.00 H -HETATM 982 O HOH A 328 11.882 45.498 6.294 1.00 0.00 O -HETATM 983 H1 HOH A 328 11.310 46.266 6.298 1.00 0.00 H -HETATM 984 H2 HOH A 328 11.702 45.059 7.123 1.00 0.00 H -HETATM 985 O HOH A 329 29.713 10.436 42.632 1.00 0.00 O -HETATM 986 H1 HOH A 329 30.480 10.321 42.070 1.00 0.00 H -HETATM 987 H2 HOH A 329 29.208 11.131 42.212 1.00 0.00 H -HETATM 988 O HOH A 330 27.176 9.045 22.066 1.00 0.00 O -HETATM 989 H1 HOH A 330 27.934 8.653 22.500 1.00 0.00 H -HETATM 990 H2 HOH A 330 27.545 9.547 21.342 1.00 0.00 H -HETATM 991 O HOH A 331 25.076 28.528 16.864 1.00 0.00 O -HETATM 992 H1 HOH A 331 24.589 28.282 17.650 1.00 0.00 H -HETATM 993 H2 HOH A 331 24.445 29.006 16.328 1.00 0.00 H -HETATM 994 O HOH A 332 22.907 31.426 46.201 1.00 0.00 O -HETATM 995 H1 HOH A 332 23.691 31.366 45.655 1.00 0.00 H -HETATM 996 H2 HOH A 332 23.146 32.032 46.901 1.00 0.00 H -HETATM 997 O HOH A 333 35.961 46.003 29.228 1.00 0.00 O -HETATM 998 H1 HOH A 333 35.362 46.690 29.523 1.00 0.00 H -HETATM 999 H2 HOH A 333 36.118 45.470 30.004 1.00 0.00 H -HETATM 1000 O HOH A 334 38.379 7.679 4.789 1.00 0.00 O -HETATM 1001 H1 HOH A 334 38.771 6.809 4.870 1.00 0.00 H -HETATM 1002 H2 HOH A 334 39.124 8.277 4.759 1.00 0.00 H -HETATM 1003 O HOH A 335 8.890 35.182 23.922 1.00 0.00 O -HETATM 1004 H1 HOH A 335 8.913 35.691 23.112 1.00 0.00 H -HETATM 1005 H2 HOH A 335 8.900 34.271 23.635 1.00 0.00 H -HETATM 1006 O HOH A 336 11.795 5.979 45.336 1.00 0.00 O -HETATM 1007 H1 HOH A 336 10.852 5.817 45.338 1.00 0.00 H -HETATM 1008 H2 HOH A 336 12.189 5.114 45.237 1.00 0.00 H -HETATM 1009 O HOH A 337 35.623 28.253 10.213 1.00 0.00 O -HETATM 1010 H1 HOH A 337 36.228 27.527 10.053 1.00 0.00 H -HETATM 1011 H2 HOH A 337 35.913 28.630 11.041 1.00 0.00 H -HETATM 1012 O HOH A 338 41.832 19.551 14.998 1.00 0.00 O -HETATM 1013 H1 HOH A 338 41.067 19.135 15.395 1.00 0.00 H -HETATM 1014 H2 HOH A 338 42.130 18.928 14.337 1.00 0.00 H -HETATM 1015 O HOH A 339 45.521 18.542 42.449 1.00 0.00 O -HETATM 1016 H1 HOH A 339 45.232 19.116 41.739 1.00 0.00 H -HETATM 1017 H2 HOH A 339 46.454 18.726 42.543 1.00 0.00 H -HETATM 1018 O HOH A 340 22.741 27.510 49.197 1.00 0.00 O -HETATM 1019 H1 HOH A 340 22.427 27.643 48.303 1.00 0.00 H -HETATM 1020 H2 HOH A 340 23.658 27.779 49.174 1.00 0.00 H -HETATM 1021 O HOH A 341 20.249 43.463 45.461 1.00 0.00 O -HETATM 1022 H1 HOH A 341 20.704 44.025 44.833 1.00 0.00 H -HETATM 1023 H2 HOH A 341 20.368 42.577 45.122 1.00 0.00 H -HETATM 1024 O HOH A 342 21.419 10.306 21.366 1.00 0.00 O -HETATM 1025 H1 HOH A 342 20.739 10.729 20.840 1.00 0.00 H -HETATM 1026 H2 HOH A 342 22.137 10.154 20.755 1.00 0.00 H -HETATM 1027 O HOH A 343 2.402 15.944 30.409 1.00 0.00 O -HETATM 1028 H1 HOH A 343 1.648 16.316 30.866 1.00 0.00 H -HETATM 1029 H2 HOH A 343 2.825 16.692 29.991 1.00 0.00 H -HETATM 1030 O HOH A 344 37.478 36.340 44.707 1.00 0.00 O -HETATM 1031 H1 HOH A 344 38.011 36.060 43.962 1.00 0.00 H -HETATM 1032 H2 HOH A 344 37.832 35.858 45.452 1.00 0.00 H -HETATM 1033 O HOH A 345 35.994 31.792 34.554 1.00 0.00 O -HETATM 1034 H1 HOH A 345 35.800 31.226 33.807 1.00 0.00 H -HETATM 1035 H2 HOH A 345 35.460 31.443 35.266 1.00 0.00 H -HETATM 1036 O HOH A 346 42.950 29.794 20.490 1.00 0.00 O -HETATM 1037 H1 HOH A 346 42.024 29.557 20.444 1.00 0.00 H -HETATM 1038 H2 HOH A 346 43.036 30.277 21.310 1.00 0.00 H -HETATM 1039 O HOH A 347 44.292 36.026 25.722 1.00 0.00 O -HETATM 1040 H1 HOH A 347 44.261 35.997 26.678 1.00 0.00 H -HETATM 1041 H2 HOH A 347 43.482 35.603 25.441 1.00 0.00 H -HETATM 1042 O HOH A 348 12.208 10.992 7.252 1.00 0.00 O -HETATM 1043 H1 HOH A 348 11.422 11.003 6.706 1.00 0.00 H -HETATM 1044 H2 HOH A 348 12.728 11.731 6.942 1.00 0.00 H -HETATM 1045 O HOH A 349 3.273 38.819 4.165 1.00 0.00 O -HETATM 1046 H1 HOH A 349 4.078 38.415 4.490 1.00 0.00 H -HETATM 1047 H2 HOH A 349 2.904 38.175 3.564 1.00 0.00 H -HETATM 1048 O HOH A 350 15.404 31.284 4.728 1.00 0.00 O -HETATM 1049 H1 HOH A 350 15.117 30.370 4.726 1.00 0.00 H -HETATM 1050 H2 HOH A 350 15.729 31.437 3.843 1.00 0.00 H -HETATM 1051 O HOH A 351 46.521 46.144 40.751 1.00 0.00 O -HETATM 1052 H1 HOH A 351 47.311 46.524 41.136 1.00 0.00 H -HETATM 1053 H2 HOH A 351 45.801 46.629 41.149 1.00 0.00 H -HETATM 1054 O HOH A 352 30.604 13.371 39.391 1.00 0.00 O -HETATM 1055 H1 HOH A 352 30.389 13.566 40.303 1.00 0.00 H -HETATM 1056 H2 HOH A 352 30.439 12.434 39.298 1.00 0.00 H -HETATM 1057 O HOH A 353 31.239 28.586 45.468 1.00 0.00 O -HETATM 1058 H1 HOH A 353 30.348 28.410 45.769 1.00 0.00 H -HETATM 1059 H2 HOH A 353 31.413 29.485 45.741 1.00 0.00 H -HETATM 1060 O HOH A 354 42.029 44.888 14.794 1.00 0.00 O -HETATM 1061 H1 HOH A 354 42.047 45.419 15.590 1.00 0.00 H -HETATM 1062 H2 HOH A 354 41.525 44.113 15.031 1.00 0.00 H -HETATM 1063 O HOH A 355 27.127 40.644 45.232 1.00 0.00 O -HETATM 1064 H1 HOH A 355 26.422 40.188 45.693 1.00 0.00 H -HETATM 1065 H2 HOH A 355 26.961 40.471 44.307 1.00 0.00 H -HETATM 1066 O HOH A 356 19.759 20.208 44.779 1.00 0.00 O -HETATM 1067 H1 HOH A 356 19.731 20.923 44.143 1.00 0.00 H -HETATM 1068 H2 HOH A 356 20.403 19.597 44.428 1.00 0.00 H -HETATM 1069 O HOH A 357 14.098 7.092 18.711 1.00 0.00 O -HETATM 1070 H1 HOH A 357 13.617 7.837 18.350 1.00 0.00 H -HETATM 1071 H2 HOH A 357 14.857 6.995 18.139 1.00 0.00 H -HETATM 1072 O HOH A 358 1.016 22.030 0.789 1.00 0.00 O -HETATM 1073 H1 HOH A 358 0.338 21.772 1.413 1.00 0.00 H -HETATM 1074 H2 HOH A 358 1.832 21.719 1.177 1.00 0.00 H -HETATM 1075 O HOH A 359 16.962 16.946 41.876 1.00 0.00 O -HETATM 1076 H1 HOH A 359 16.812 17.346 42.732 1.00 0.00 H -HETATM 1077 H2 HOH A 359 16.349 17.389 41.292 1.00 0.00 H -HETATM 1078 O HOH A 360 34.392 3.346 15.906 1.00 0.00 O -HETATM 1079 H1 HOH A 360 34.613 2.923 15.076 1.00 0.00 H -HETATM 1080 H2 HOH A 360 33.455 3.522 15.846 1.00 0.00 H -HETATM 1081 O HOH A 361 29.713 22.219 28.174 1.00 0.00 O -HETATM 1082 H1 HOH A 361 29.819 22.368 29.113 1.00 0.00 H -HETATM 1083 H2 HOH A 361 30.591 22.005 27.863 1.00 0.00 H -HETATM 1084 O HOH A 362 42.481 26.216 41.839 1.00 0.00 O -HETATM 1085 H1 HOH A 362 42.528 25.539 41.165 1.00 0.00 H -HETATM 1086 H2 HOH A 362 43.240 26.772 41.676 1.00 0.00 H -HETATM 1087 O HOH A 363 16.391 1.161 7.720 1.00 0.00 O -HETATM 1088 H1 HOH A 363 15.724 1.314 8.389 1.00 0.00 H -HETATM 1089 H2 HOH A 363 16.939 0.465 8.079 1.00 0.00 H -HETATM 1090 O HOH A 364 35.272 18.709 41.500 1.00 0.00 O -HETATM 1091 H1 HOH A 364 35.281 18.210 40.684 1.00 0.00 H -HETATM 1092 H2 HOH A 364 34.377 19.036 41.574 1.00 0.00 H -HETATM 1093 O HOH A 365 11.281 40.011 4.937 1.00 0.00 O -HETATM 1094 H1 HOH A 365 10.423 39.736 4.614 1.00 0.00 H -HETATM 1095 H2 HOH A 365 11.628 40.577 4.250 1.00 0.00 H -HETATM 1096 O HOH A 366 15.862 7.036 27.479 1.00 0.00 O -HETATM 1097 H1 HOH A 366 14.918 6.887 27.544 1.00 0.00 H -HETATM 1098 H2 HOH A 366 16.162 7.085 28.385 1.00 0.00 H -HETATM 1099 O HOH A 367 21.156 20.898 41.708 1.00 0.00 O -HETATM 1100 H1 HOH A 367 21.508 20.296 41.052 1.00 0.00 H -HETATM 1101 H2 HOH A 367 20.400 20.443 42.072 1.00 0.00 H -HETATM 1102 O HOH A 368 6.694 26.775 28.485 1.00 0.00 O -HETATM 1103 H1 HOH A 368 6.082 27.073 29.158 1.00 0.00 H -HETATM 1104 H2 HOH A 368 7.001 25.926 28.796 1.00 0.00 H -HETATM 1105 O HOH A 369 8.511 12.050 33.311 1.00 0.00 O -HETATM 1106 H1 HOH A 369 8.534 12.478 32.455 1.00 0.00 H -HETATM 1107 H2 HOH A 369 9.255 11.450 33.301 1.00 0.00 H -HETATM 1108 O HOH A 370 44.466 31.420 36.550 1.00 0.00 O -HETATM 1109 H1 HOH A 370 43.889 30.907 37.116 1.00 0.00 H -HETATM 1110 H2 HOH A 370 45.324 31.366 36.966 1.00 0.00 H -HETATM 1111 O HOH A 371 32.242 43.774 17.655 1.00 0.00 O -HETATM 1112 H1 HOH A 371 32.602 44.493 17.135 1.00 0.00 H -HETATM 1113 H2 HOH A 371 31.994 44.176 18.485 1.00 0.00 H -HETATM 1114 O HOH A 372 9.697 9.895 40.272 1.00 0.00 O -HETATM 1115 H1 HOH A 372 10.205 10.406 40.902 1.00 0.00 H -HETATM 1116 H2 HOH A 372 9.225 9.257 40.804 1.00 0.00 H -HETATM 1117 O HOH A 373 3.047 40.160 6.152 1.00 0.00 O -HETATM 1118 H1 HOH A 373 2.366 39.717 6.658 1.00 0.00 H -HETATM 1119 H2 HOH A 373 3.864 39.924 6.588 1.00 0.00 H -HETATM 1120 O HOH A 374 21.380 20.488 37.974 1.00 0.00 O -HETATM 1121 H1 HOH A 374 22.267 20.803 37.798 1.00 0.00 H -HETATM 1122 H2 HOH A 374 21.468 19.944 38.754 1.00 0.00 H -HETATM 1123 O HOH A 375 5.568 19.556 6.381 1.00 0.00 O -HETATM 1124 H1 HOH A 375 5.392 19.131 5.541 1.00 0.00 H -HETATM 1125 H2 HOH A 375 4.864 19.259 6.954 1.00 0.00 H -HETATM 1126 O HOH A 376 41.623 1.526 22.627 1.00 0.00 O -HETATM 1127 H1 HOH A 376 42.304 1.797 23.243 1.00 0.00 H -HETATM 1128 H2 HOH A 376 40.817 1.897 22.979 1.00 0.00 H -HETATM 1129 O HOH A 377 47.604 10.840 41.987 1.00 0.00 O -HETATM 1130 H1 HOH A 377 47.962 10.232 41.340 1.00 0.00 H -HETATM 1131 H2 HOH A 377 46.656 10.764 41.891 1.00 0.00 H -HETATM 1132 O HOH A 378 15.395 23.610 10.410 1.00 0.00 O -HETATM 1133 H1 HOH A 378 15.488 24.261 9.714 1.00 0.00 H -HETATM 1134 H2 HOH A 378 14.538 23.215 10.259 1.00 0.00 H -HETATM 1135 O HOH A 379 26.709 10.386 48.674 1.00 0.00 O -HETATM 1136 H1 HOH A 379 25.822 10.643 48.422 1.00 0.00 H -HETATM 1137 H2 HOH A 379 26.614 10.021 49.552 1.00 0.00 H -HETATM 1138 O HOH A 380 41.528 31.120 38.785 1.00 0.00 O -HETATM 1139 H1 HOH A 380 41.358 30.545 38.040 1.00 0.00 H -HETATM 1140 H2 HOH A 380 42.322 30.770 39.185 1.00 0.00 H -HETATM 1141 O HOH A 381 34.781 14.154 47.936 1.00 0.00 O -HETATM 1142 H1 HOH A 381 35.675 14.493 47.895 1.00 0.00 H -HETATM 1143 H2 HOH A 381 34.397 14.578 48.701 1.00 0.00 H -HETATM 1144 O HOH A 382 20.049 7.606 37.012 1.00 0.00 O -HETATM 1145 H1 HOH A 382 20.324 6.821 37.486 1.00 0.00 H -HETATM 1146 H2 HOH A 382 20.836 7.907 36.563 1.00 0.00 H -HETATM 1147 O HOH A 383 39.898 5.803 22.446 1.00 0.00 O -HETATM 1148 H1 HOH A 383 39.939 5.138 21.759 1.00 0.00 H -HETATM 1149 H2 HOH A 383 40.032 6.632 21.989 1.00 0.00 H -HETATM 1150 O HOH A 384 14.548 1.529 22.861 1.00 0.00 O -HETATM 1151 H1 HOH A 384 14.651 1.399 21.919 1.00 0.00 H -HETATM 1152 H2 HOH A 384 14.437 0.649 23.216 1.00 0.00 H -HETATM 1153 O HOH A 385 32.834 27.195 6.141 1.00 0.00 O -HETATM 1154 H1 HOH A 385 32.026 27.244 6.652 1.00 0.00 H -HETATM 1155 H2 HOH A 385 32.542 27.100 5.236 1.00 0.00 H -HETATM 1156 O HOH A 386 32.644 19.748 36.820 1.00 0.00 O -HETATM 1157 H1 HOH A 386 33.165 19.436 37.560 1.00 0.00 H -HETATM 1158 H2 HOH A 386 31.828 20.056 37.211 1.00 0.00 H -HETATM 1159 O HOH A 387 45.633 27.292 35.369 1.00 0.00 O -HETATM 1160 H1 HOH A 387 46.415 27.271 35.921 1.00 0.00 H -HETATM 1161 H2 HOH A 387 45.023 27.861 35.835 1.00 0.00 H -HETATM 1162 O HOH A 388 21.952 11.312 49.083 1.00 0.00 O -HETATM 1163 H1 HOH A 388 22.699 10.772 49.344 1.00 0.00 H -HETATM 1164 H2 HOH A 388 21.547 11.577 49.906 1.00 0.00 H -HETATM 1165 O HOH A 389 7.951 8.438 6.246 1.00 0.00 O -HETATM 1166 H1 HOH A 389 8.426 9.064 6.793 1.00 0.00 H -HETATM 1167 H2 HOH A 389 7.028 8.631 6.404 1.00 0.00 H -HETATM 1168 O HOH A 390 0.708 49.805 8.993 1.00 0.00 O -HETATM 1169 H1 HOH A 390 0.167 49.941 9.771 1.00 0.00 H -HETATM 1170 H2 HOH A 390 1.355 49.154 9.259 1.00 0.00 H -HETATM 1171 O HOH A 391 43.692 17.357 6.955 1.00 0.00 O -HETATM 1172 H1 HOH A 391 43.360 16.785 7.647 1.00 0.00 H -HETATM 1173 H2 HOH A 391 43.359 18.225 7.178 1.00 0.00 H -HETATM 1174 O HOH A 392 5.320 2.407 42.237 1.00 0.00 O -HETATM 1175 H1 HOH A 392 4.861 2.599 43.055 1.00 0.00 H -HETATM 1176 H2 HOH A 392 6.247 2.446 42.465 1.00 0.00 H -HETATM 1177 O HOH A 393 34.082 11.187 12.480 1.00 0.00 O -HETATM 1178 H1 HOH A 393 33.747 11.783 13.150 1.00 0.00 H -HETATM 1179 H2 HOH A 393 33.892 10.313 12.817 1.00 0.00 H -HETATM 1180 O HOH A 394 37.721 0.797 36.590 1.00 0.00 O -HETATM 1181 H1 HOH A 394 38.463 0.689 35.994 1.00 0.00 H -HETATM 1182 H2 HOH A 394 37.163 0.040 36.421 1.00 0.00 H -HETATM 1183 O HOH A 395 4.154 43.336 3.063 1.00 0.00 O -HETATM 1184 H1 HOH A 395 4.059 42.673 2.379 1.00 0.00 H -HETATM 1185 H2 HOH A 395 3.577 44.047 2.792 1.00 0.00 H -HETATM 1186 O HOH A 396 28.037 32.725 44.787 1.00 0.00 O -HETATM 1187 H1 HOH A 396 27.667 32.485 45.637 1.00 0.00 H -HETATM 1188 H2 HOH A 396 27.441 33.388 44.443 1.00 0.00 H -HETATM 1189 O HOH A 397 4.134 33.571 41.198 1.00 0.00 O -HETATM 1190 H1 HOH A 397 3.951 33.884 42.084 1.00 0.00 H -HETATM 1191 H2 HOH A 397 3.273 33.432 40.808 1.00 0.00 H -HETATM 1192 O HOH A 398 4.473 11.037 3.766 1.00 0.00 O -HETATM 1193 H1 HOH A 398 4.581 11.108 4.715 1.00 0.00 H -HETATM 1194 H2 HOH A 398 4.800 10.165 3.551 1.00 0.00 H -HETATM 1195 O HOH A 399 26.641 9.590 14.746 1.00 0.00 O -HETATM 1196 H1 HOH A 399 26.826 10.246 15.418 1.00 0.00 H -HETATM 1197 H2 HOH A 399 25.811 9.198 15.013 1.00 0.00 H -HETATM 1198 O HOH A 400 29.377 1.097 13.778 1.00 0.00 O -HETATM 1199 H1 HOH A 400 30.291 1.223 13.522 1.00 0.00 H -HETATM 1200 H2 HOH A 400 29.395 1.068 14.733 1.00 0.00 H -HETATM 1201 O HOH A 401 0.865 28.865 21.101 1.00 0.00 O -HETATM 1202 H1 HOH A 401 1.157 28.618 20.223 1.00 0.00 H -HETATM 1203 H2 HOH A 401 0.008 28.452 21.196 1.00 0.00 H -HETATM 1204 O HOH A 402 49.681 10.041 0.155 1.00 0.00 O -HETATM 1205 H1 HOH A 402 49.978 10.893 0.476 1.00 0.00 H -HETATM 1206 H2 HOH A 402 49.988 9.417 0.810 1.00 0.00 H -HETATM 1207 O HOH A 403 7.167 18.402 7.399 1.00 0.00 O -HETATM 1208 H1 HOH A 403 7.746 17.874 6.848 1.00 0.00 H -HETATM 1209 H2 HOH A 403 6.713 17.767 7.950 1.00 0.00 H -HETATM 1210 O HOH A 404 38.182 14.723 35.098 1.00 0.00 O -HETATM 1211 H1 HOH A 404 37.645 15.221 34.481 1.00 0.00 H -HETATM 1212 H2 HOH A 404 39.073 14.803 34.763 1.00 0.00 H -HETATM 1213 O HOH A 405 6.049 23.764 30.633 1.00 0.00 O -HETATM 1214 H1 HOH A 405 6.459 23.545 29.796 1.00 0.00 H -HETATM 1215 H2 HOH A 405 5.389 24.419 30.414 1.00 0.00 H -HETATM 1216 O HOH A 406 49.439 35.728 26.656 1.00 0.00 O -HETATM 1217 H1 HOH A 406 48.623 35.967 27.096 1.00 0.00 H -HETATM 1218 H2 HOH A 406 49.557 34.800 26.853 1.00 0.00 H -HETATM 1219 O HOH A 407 30.139 19.937 22.581 1.00 0.00 O -HETATM 1220 H1 HOH A 407 31.009 19.967 22.980 1.00 0.00 H -HETATM 1221 H2 HOH A 407 29.878 20.853 22.501 1.00 0.00 H -HETATM 1222 O HOH A 408 34.622 1.037 45.961 1.00 0.00 O -HETATM 1223 H1 HOH A 408 34.118 1.451 45.260 1.00 0.00 H -HETATM 1224 H2 HOH A 408 35.452 1.510 45.973 1.00 0.00 H -HETATM 1225 O HOH A 409 22.426 2.852 26.734 1.00 0.00 O -HETATM 1226 H1 HOH A 409 21.907 3.011 25.945 1.00 0.00 H -HETATM 1227 H2 HOH A 409 23.321 3.069 26.481 1.00 0.00 H -HETATM 1228 O HOH A 410 48.907 1.615 6.596 1.00 0.00 O -HETATM 1229 H1 HOH A 410 47.988 1.858 6.481 1.00 0.00 H -HETATM 1230 H2 HOH A 410 49.144 1.174 5.782 1.00 0.00 H -HETATM 1231 O HOH A 411 28.491 6.421 21.953 1.00 0.00 O -HETATM 1232 H1 HOH A 411 29.126 6.954 21.475 1.00 0.00 H -HETATM 1233 H2 HOH A 411 28.969 6.103 22.717 1.00 0.00 H -HETATM 1234 O HOH A 412 37.650 29.237 24.398 1.00 0.00 O -HETATM 1235 H1 HOH A 412 37.392 29.751 23.633 1.00 0.00 H -HETATM 1236 H2 HOH A 412 36.966 29.404 25.043 1.00 0.00 H -HETATM 1237 O HOH A 413 21.676 24.183 9.455 1.00 0.00 O -HETATM 1238 H1 HOH A 413 21.985 25.042 9.165 1.00 0.00 H -HETATM 1239 H2 HOH A 413 21.901 23.591 8.739 1.00 0.00 H -HETATM 1240 O HOH A 414 9.909 41.396 14.845 1.00 0.00 O -HETATM 1241 H1 HOH A 414 9.393 41.283 14.046 1.00 0.00 H -HETATM 1242 H2 HOH A 414 9.945 42.341 14.977 1.00 0.00 H -HETATM 1243 O HOH A 415 25.375 33.094 45.314 1.00 0.00 O -HETATM 1244 H1 HOH A 415 24.943 33.004 44.465 1.00 0.00 H -HETATM 1245 H2 HOH A 415 25.427 34.036 45.461 1.00 0.00 H -HETATM 1246 O HOH A 416 36.467 12.408 47.503 1.00 0.00 O -HETATM 1247 H1 HOH A 416 36.119 11.605 47.890 1.00 0.00 H -HETATM 1248 H2 HOH A 416 36.328 12.303 46.563 1.00 0.00 H -HETATM 1249 O HOH A 417 2.777 20.956 34.398 1.00 0.00 O -HETATM 1250 H1 HOH A 417 3.309 21.630 33.976 1.00 0.00 H -HETATM 1251 H2 HOH A 417 2.347 21.405 35.123 1.00 0.00 H -HETATM 1252 O HOH A 418 18.044 11.418 8.355 1.00 0.00 O -HETATM 1253 H1 HOH A 418 17.738 11.419 7.447 1.00 0.00 H -HETATM 1254 H2 HOH A 418 18.895 10.985 8.322 1.00 0.00 H -HETATM 1255 O HOH A 419 23.820 7.700 12.839 1.00 0.00 O -HETATM 1256 H1 HOH A 419 22.939 7.416 13.083 1.00 0.00 H -HETATM 1257 H2 HOH A 419 24.195 8.048 13.646 1.00 0.00 H -HETATM 1258 O HOH A 420 32.094 44.104 46.364 1.00 0.00 O -HETATM 1259 H1 HOH A 420 32.304 44.599 47.156 1.00 0.00 H -HETATM 1260 H2 HOH A 420 31.207 43.781 46.508 1.00 0.00 H -HETATM 1261 O HOH A 421 37.792 7.072 0.865 1.00 0.00 O -HETATM 1262 H1 HOH A 421 38.616 7.200 0.394 1.00 0.00 H -HETATM 1263 H2 HOH A 421 37.442 6.252 0.521 1.00 0.00 H -HETATM 1264 O HOH A 422 26.776 38.527 38.523 1.00 0.00 O -HETATM 1265 H1 HOH A 422 26.216 39.082 37.979 1.00 0.00 H -HETATM 1266 H2 HOH A 422 27.648 38.620 38.145 1.00 0.00 H -HETATM 1267 O HOH A 423 7.105 1.238 38.971 1.00 0.00 O -HETATM 1268 H1 HOH A 423 6.443 1.893 38.752 1.00 0.00 H -HETATM 1269 H2 HOH A 423 6.873 0.474 38.446 1.00 0.00 H -HETATM 1270 O HOH A 424 42.793 17.860 40.315 1.00 0.00 O -HETATM 1271 H1 HOH A 424 43.312 18.382 40.927 1.00 0.00 H -HETATM 1272 H2 HOH A 424 41.909 17.872 40.678 1.00 0.00 H -HETATM 1273 O HOH A 425 37.140 7.710 40.839 1.00 0.00 O -HETATM 1274 H1 HOH A 425 37.799 8.345 40.559 1.00 0.00 H -HETATM 1275 H2 HOH A 425 37.347 7.536 41.756 1.00 0.00 H -HETATM 1276 O HOH A 426 1.389 11.119 46.678 1.00 0.00 O -HETATM 1277 H1 HOH A 426 2.216 11.528 46.421 1.00 0.00 H -HETATM 1278 H2 HOH A 426 1.154 10.565 45.936 1.00 0.00 H -HETATM 1279 O HOH A 427 2.955 26.475 11.324 1.00 0.00 O -HETATM 1280 H1 HOH A 427 3.275 26.080 10.512 1.00 0.00 H -HETATM 1281 H2 HOH A 427 3.586 26.205 11.989 1.00 0.00 H -HETATM 1282 O HOH A 428 46.081 42.777 6.507 1.00 0.00 O -HETATM 1283 H1 HOH A 428 45.489 42.708 5.758 1.00 0.00 H -HETATM 1284 H2 HOH A 428 45.562 43.202 7.187 1.00 0.00 H -HETATM 1285 O HOH A 429 25.597 21.744 2.830 1.00 0.00 O -HETATM 1286 H1 HOH A 429 25.313 21.463 3.700 1.00 0.00 H -HETATM 1287 H2 HOH A 429 26.466 22.117 2.968 1.00 0.00 H -HETATM 1288 O HOH A 430 23.734 13.642 37.415 1.00 0.00 O -HETATM 1289 H1 HOH A 430 23.873 13.599 38.361 1.00 0.00 H -HETATM 1290 H2 HOH A 430 24.604 13.788 37.049 1.00 0.00 H -HETATM 1291 O HOH A 431 9.066 32.045 4.261 1.00 0.00 O -HETATM 1292 H1 HOH A 431 8.734 32.765 4.797 1.00 0.00 H -HETATM 1293 H2 HOH A 431 8.535 32.069 3.467 1.00 0.00 H -HETATM 1294 O HOH A 432 37.143 5.609 23.264 1.00 0.00 O -HETATM 1295 H1 HOH A 432 37.213 5.201 22.401 1.00 0.00 H -HETATM 1296 H2 HOH A 432 37.067 4.876 23.872 1.00 0.00 H -HETATM 1297 O HOH A 433 33.589 34.991 21.106 1.00 0.00 O -HETATM 1298 H1 HOH A 433 33.084 34.827 21.902 1.00 0.00 H -HETATM 1299 H2 HOH A 433 34.253 34.304 21.095 1.00 0.00 H -HETATM 1300 O HOH A 434 6.524 48.156 13.237 1.00 0.00 O -HETATM 1301 H1 HOH A 434 6.347 48.989 12.800 1.00 0.00 H -HETATM 1302 H2 HOH A 434 7.284 48.329 13.790 1.00 0.00 H -HETATM 1303 O HOH A 435 48.983 34.572 42.208 1.00 0.00 O -HETATM 1304 H1 HOH A 435 48.106 34.455 41.841 1.00 0.00 H -HETATM 1305 H2 HOH A 435 48.939 34.166 43.072 1.00 0.00 H -HETATM 1306 O HOH A 436 39.666 25.951 42.669 1.00 0.00 O -HETATM 1307 H1 HOH A 436 38.840 26.401 42.491 1.00 0.00 H -HETATM 1308 H2 HOH A 436 40.208 26.128 41.902 1.00 0.00 H -HETATM 1309 O HOH A 437 6.177 34.201 48.799 1.00 0.00 O -HETATM 1310 H1 HOH A 437 5.582 34.593 48.160 1.00 0.00 H -HETATM 1311 H2 HOH A 437 7.016 34.630 48.643 1.00 0.00 H -HETATM 1312 O HOH A 438 30.861 26.831 19.978 1.00 0.00 O -HETATM 1313 H1 HOH A 438 31.187 26.154 19.385 1.00 0.00 H -HETATM 1314 H2 HOH A 438 29.912 26.813 19.867 1.00 0.00 H -HETATM 1315 O HOH A 439 43.541 22.772 33.716 1.00 0.00 O -HETATM 1316 H1 HOH A 439 42.778 23.341 33.822 1.00 0.00 H -HETATM 1317 H2 HOH A 439 43.334 21.992 34.227 1.00 0.00 H -HETATM 1318 O HOH A 440 33.318 15.176 42.636 1.00 0.00 O -HETATM 1319 H1 HOH A 440 34.072 14.595 42.537 1.00 0.00 H -HETATM 1320 H2 HOH A 440 32.869 15.135 41.794 1.00 0.00 H -HETATM 1321 O HOH A 441 10.458 48.320 2.173 1.00 0.00 O -HETATM 1322 H1 HOH A 441 9.650 47.808 2.144 1.00 0.00 H -HETATM 1323 H2 HOH A 441 10.252 49.065 2.735 1.00 0.00 H -HETATM 1324 O HOH A 442 10.861 38.472 14.912 1.00 0.00 O -HETATM 1325 H1 HOH A 442 11.506 38.336 14.218 1.00 0.00 H -HETATM 1326 H2 HOH A 442 10.111 37.939 14.654 1.00 0.00 H -HETATM 1327 O HOH A 443 5.232 31.138 48.330 1.00 0.00 O -HETATM 1328 H1 HOH A 443 5.559 31.028 47.437 1.00 0.00 H -HETATM 1329 H2 HOH A 443 5.846 30.649 48.875 1.00 0.00 H -HETATM 1330 O HOH A 444 19.833 42.686 38.232 1.00 0.00 O -HETATM 1331 H1 HOH A 444 19.703 43.430 38.820 1.00 0.00 H -HETATM 1332 H2 HOH A 444 19.334 41.974 38.630 1.00 0.00 H -HETATM 1333 O HOH A 445 15.179 41.690 46.677 1.00 0.00 O -HETATM 1334 H1 HOH A 445 15.342 42.307 45.963 1.00 0.00 H -HETATM 1335 H2 HOH A 445 14.576 41.047 46.308 1.00 0.00 H -HETATM 1336 O HOH A 446 40.714 25.294 30.915 1.00 0.00 O -HETATM 1337 H1 HOH A 446 41.370 24.855 30.373 1.00 0.00 H -HETATM 1338 H2 HOH A 446 40.902 26.226 30.815 1.00 0.00 H -HETATM 1339 O HOH A 447 18.569 25.722 26.988 1.00 0.00 O -HETATM 1340 H1 HOH A 447 19.158 24.969 27.034 1.00 0.00 H -HETATM 1341 H2 HOH A 447 18.452 25.881 26.053 1.00 0.00 H -HETATM 1342 O HOH A 448 43.175 14.613 16.264 1.00 0.00 O -HETATM 1343 H1 HOH A 448 43.431 15.394 16.755 1.00 0.00 H -HETATM 1344 H2 HOH A 448 43.630 14.692 15.428 1.00 0.00 H -HETATM 1345 O HOH A 449 45.570 14.573 11.790 1.00 0.00 O -HETATM 1346 H1 HOH A 449 44.998 15.257 11.444 1.00 0.00 H -HETATM 1347 H2 HOH A 449 45.121 13.755 11.585 1.00 0.00 H -HETATM 1348 O HOH A 450 24.943 3.463 28.892 1.00 0.00 O -HETATM 1349 H1 HOH A 450 24.906 2.557 29.198 1.00 0.00 H -HETATM 1350 H2 HOH A 450 25.442 3.925 29.563 1.00 0.00 H -HETATM 1351 O HOH A 451 45.393 24.068 44.295 1.00 0.00 O -HETATM 1352 H1 HOH A 451 45.123 23.319 43.762 1.00 0.00 H -HETATM 1353 H2 HOH A 451 45.572 24.762 43.664 1.00 0.00 H -HETATM 1354 O HOH A 452 42.067 47.174 12.223 1.00 0.00 O -HETATM 1355 H1 HOH A 452 42.611 46.535 11.761 1.00 0.00 H -HETATM 1356 H2 HOH A 452 42.620 47.949 12.302 1.00 0.00 H -HETATM 1357 O HOH A 453 28.110 13.583 21.096 1.00 0.00 O -HETATM 1358 H1 HOH A 453 28.029 12.979 20.358 1.00 0.00 H -HETATM 1359 H2 HOH A 453 28.856 13.256 21.595 1.00 0.00 H -HETATM 1360 O HOH A 454 3.600 15.127 47.181 1.00 0.00 O -HETATM 1361 H1 HOH A 454 3.440 14.648 47.995 1.00 0.00 H -HETATM 1362 H2 HOH A 454 4.416 15.600 47.335 1.00 0.00 H -HETATM 1363 O HOH A 455 7.303 47.726 16.231 1.00 0.00 O -HETATM 1364 H1 HOH A 455 6.400 48.013 16.098 1.00 0.00 H -HETATM 1365 H2 HOH A 455 7.739 48.475 16.633 1.00 0.00 H -HETATM 1366 O HOH A 456 20.535 48.278 45.797 1.00 0.00 O -HETATM 1367 H1 HOH A 456 20.203 49.176 45.821 1.00 0.00 H -HETATM 1368 H2 HOH A 456 20.490 48.028 44.876 1.00 0.00 H -HETATM 1369 O HOH A 457 11.327 46.165 10.474 1.00 0.00 O -HETATM 1370 H1 HOH A 457 11.611 46.023 11.377 1.00 0.00 H -HETATM 1371 H2 HOH A 457 11.991 46.741 10.100 1.00 0.00 H -HETATM 1372 O HOH A 458 8.074 40.274 19.515 1.00 0.00 O -HETATM 1373 H1 HOH A 458 7.608 39.440 19.447 1.00 0.00 H -HETATM 1374 H2 HOH A 458 8.116 40.452 20.453 1.00 0.00 H -HETATM 1375 O HOH A 459 20.592 26.488 30.111 1.00 0.00 O -HETATM 1376 H1 HOH A 459 20.195 27.329 30.338 1.00 0.00 H -HETATM 1377 H2 HOH A 459 19.955 26.066 29.538 1.00 0.00 H -HETATM 1378 O HOH A 460 7.357 10.997 34.868 1.00 0.00 O -HETATM 1379 H1 HOH A 460 6.524 11.319 35.211 1.00 0.00 H -HETATM 1380 H2 HOH A 460 7.480 10.149 35.290 1.00 0.00 H -HETATM 1381 O HOH A 461 24.196 37.331 2.275 1.00 0.00 O -HETATM 1382 H1 HOH A 461 24.287 36.415 2.540 1.00 0.00 H -HETATM 1383 H2 HOH A 461 24.734 37.409 1.489 1.00 0.00 H -HETATM 1384 O HOH A 462 12.198 32.956 21.617 1.00 0.00 O -HETATM 1385 H1 HOH A 462 12.545 32.077 21.468 1.00 0.00 H -HETATM 1386 H2 HOH A 462 11.956 33.271 20.748 1.00 0.00 H -HETATM 1387 O HOH A 463 6.819 11.167 39.327 1.00 0.00 O -HETATM 1388 H1 HOH A 463 6.195 11.892 39.292 1.00 0.00 H -HETATM 1389 H2 HOH A 463 6.402 10.515 39.887 1.00 0.00 H -HETATM 1390 O HOH A 464 1.800 36.337 2.966 1.00 0.00 O -HETATM 1391 H1 HOH A 464 0.867 36.143 2.869 1.00 0.00 H -HETATM 1392 H2 HOH A 464 2.191 36.060 2.139 1.00 0.00 H -HETATM 1393 O HOH A 465 40.353 2.300 37.792 1.00 0.00 O -HETATM 1394 H1 HOH A 465 39.799 3.078 37.860 1.00 0.00 H -HETATM 1395 H2 HOH A 465 40.826 2.267 38.622 1.00 0.00 H -HETATM 1396 O HOH A 466 10.399 46.720 37.359 1.00 0.00 O -HETATM 1397 H1 HOH A 466 10.648 47.066 38.217 1.00 0.00 H -HETATM 1398 H2 HOH A 466 11.207 46.730 36.851 1.00 0.00 H -HETATM 1399 O HOH A 467 17.384 19.886 49.152 1.00 0.00 O -HETATM 1400 H1 HOH A 467 16.689 19.344 48.778 1.00 0.00 H -HETATM 1401 H2 HOH A 467 17.571 19.487 50.000 1.00 0.00 H -HETATM 1402 O HOH A 468 16.739 47.936 49.202 1.00 0.00 O -HETATM 1403 H1 HOH A 468 16.293 48.750 49.437 1.00 0.00 H -HETATM 1404 H2 HOH A 468 16.054 47.270 49.226 1.00 0.00 H -HETATM 1405 O HOH A 469 18.046 13.611 6.777 1.00 0.00 O -HETATM 1406 H1 HOH A 469 18.211 14.135 5.992 1.00 0.00 H -HETATM 1407 H2 HOH A 469 17.635 14.218 7.390 1.00 0.00 H -HETATM 1408 O HOH A 470 34.896 42.873 24.352 1.00 0.00 O -HETATM 1409 H1 HOH A 470 35.281 42.080 24.725 1.00 0.00 H -HETATM 1410 H2 HOH A 470 34.518 43.333 25.099 1.00 0.00 H -HETATM 1411 O HOH A 471 34.529 47.055 40.110 1.00 0.00 O -HETATM 1412 H1 HOH A 471 34.559 46.363 40.772 1.00 0.00 H -HETATM 1413 H2 HOH A 471 33.714 47.522 40.286 1.00 0.00 H -HETATM 1414 O HOH A 472 48.296 44.341 13.000 1.00 0.00 O -HETATM 1415 H1 HOH A 472 48.074 44.017 12.126 1.00 0.00 H -HETATM 1416 H2 HOH A 472 48.568 45.246 12.860 1.00 0.00 H -HETATM 1417 O HOH A 473 42.828 37.819 12.516 1.00 0.00 O -HETATM 1418 H1 HOH A 473 42.698 38.568 13.098 1.00 0.00 H -HETATM 1419 H2 HOH A 473 42.218 37.157 12.836 1.00 0.00 H -HETATM 1420 O HOH A 474 26.864 15.352 38.715 1.00 0.00 O -HETATM 1421 H1 HOH A 474 26.539 14.512 39.039 1.00 0.00 H -HETATM 1422 H2 HOH A 474 26.401 15.487 37.890 1.00 0.00 H -HETATM 1423 O HOH A 475 35.284 36.306 49.313 1.00 0.00 O -HETATM 1424 H1 HOH A 475 35.238 37.025 48.683 1.00 0.00 H -HETATM 1425 H2 HOH A 475 35.896 36.608 49.981 1.00 0.00 H -HETATM 1426 O HOH A 476 3.377 13.450 30.180 1.00 0.00 O -HETATM 1427 H1 HOH A 476 2.601 13.560 29.630 1.00 0.00 H -HETATM 1428 H2 HOH A 476 4.102 13.759 29.640 1.00 0.00 H -HETATM 1429 O HOH A 477 39.947 15.283 17.128 1.00 0.00 O -HETATM 1430 H1 HOH A 477 39.555 14.501 16.740 1.00 0.00 H -HETATM 1431 H2 HOH A 477 39.234 15.919 17.163 1.00 0.00 H -HETATM 1432 O HOH A 478 38.030 11.041 18.215 1.00 0.00 O -HETATM 1433 H1 HOH A 478 38.094 11.767 17.594 1.00 0.00 H -HETATM 1434 H2 HOH A 478 38.604 10.366 17.858 1.00 0.00 H -HETATM 1435 O HOH A 479 36.495 47.555 15.670 1.00 0.00 O -HETATM 1436 H1 HOH A 479 36.560 47.554 14.715 1.00 0.00 H -HETATM 1437 H2 HOH A 479 37.117 46.888 15.955 1.00 0.00 H -HETATM 1438 O HOH A 480 12.083 20.199 16.643 1.00 0.00 O -HETATM 1439 H1 HOH A 480 11.576 19.391 16.734 1.00 0.00 H -HETATM 1440 H2 HOH A 480 12.957 19.972 16.955 1.00 0.00 H -HETATM 1441 O HOH A 481 17.977 37.766 37.247 1.00 0.00 O -HETATM 1442 H1 HOH A 481 17.134 37.366 37.460 1.00 0.00 H -HETATM 1443 H2 HOH A 481 17.773 38.422 36.584 1.00 0.00 H -HETATM 1444 O HOH A 482 28.319 48.616 31.439 1.00 0.00 O -HETATM 1445 H1 HOH A 482 29.092 49.174 31.350 1.00 0.00 H -HETATM 1446 H2 HOH A 482 28.583 47.935 32.055 1.00 0.00 H -HETATM 1447 O HOH A 483 36.826 16.481 7.807 1.00 0.00 O -HETATM 1448 H1 HOH A 483 37.411 16.667 8.542 1.00 0.00 H -HETATM 1449 H2 HOH A 483 35.973 16.807 8.089 1.00 0.00 H -HETATM 1450 O HOH A 484 4.694 5.743 33.621 1.00 0.00 O -HETATM 1451 H1 HOH A 484 3.990 6.033 33.040 1.00 0.00 H -HETATM 1452 H2 HOH A 484 4.937 6.525 34.114 1.00 0.00 H -HETATM 1453 O HOH A 485 46.778 15.439 31.782 1.00 0.00 O -HETATM 1454 H1 HOH A 485 47.699 15.384 31.527 1.00 0.00 H -HETATM 1455 H2 HOH A 485 46.671 16.330 32.110 1.00 0.00 H -HETATM 1456 O HOH A 486 48.080 32.670 25.129 1.00 0.00 O -HETATM 1457 H1 HOH A 486 47.698 32.290 25.921 1.00 0.00 H -HETATM 1458 H2 HOH A 486 48.659 33.360 25.448 1.00 0.00 H -HETATM 1459 O HOH A 487 25.928 38.356 35.138 1.00 0.00 O -HETATM 1460 H1 HOH A 487 25.343 37.720 35.550 1.00 0.00 H -HETATM 1461 H2 HOH A 487 26.765 37.902 35.063 1.00 0.00 H -HETATM 1462 O HOH A 488 14.267 4.109 10.382 1.00 0.00 O -HETATM 1463 H1 HOH A 488 13.877 4.087 11.256 1.00 0.00 H -HETATM 1464 H2 HOH A 488 15.142 3.743 10.499 1.00 0.00 H -HETATM 1465 O HOH A 489 48.095 32.187 48.677 1.00 0.00 O -HETATM 1466 H1 HOH A 489 48.087 33.137 48.555 1.00 0.00 H -HETATM 1467 H2 HOH A 489 47.456 32.027 49.368 1.00 0.00 H -HETATM 1468 O HOH A 490 44.464 28.578 31.333 1.00 0.00 O -HETATM 1469 H1 HOH A 490 45.387 28.777 31.177 1.00 0.00 H -HETATM 1470 H2 HOH A 490 44.335 28.740 32.265 1.00 0.00 H -HETATM 1471 O HOH A 491 40.751 24.429 48.375 1.00 0.00 O -HETATM 1472 H1 HOH A 491 41.117 24.988 47.690 1.00 0.00 H -HETATM 1473 H2 HOH A 491 41.316 23.659 48.388 1.00 0.00 H -HETATM 1474 O HOH A 492 18.874 18.615 10.465 1.00 0.00 O -HETATM 1475 H1 HOH A 492 18.780 19.540 10.691 1.00 0.00 H -HETATM 1476 H2 HOH A 492 19.652 18.579 9.912 1.00 0.00 H -HETATM 1477 O HOH A 493 15.185 26.412 8.602 1.00 0.00 O -HETATM 1478 H1 HOH A 493 15.647 25.751 8.085 1.00 0.00 H -HETATM 1479 H2 HOH A 493 14.289 26.087 8.666 1.00 0.00 H -HETATM 1480 O HOH A 494 5.260 4.821 29.279 1.00 0.00 O -HETATM 1481 H1 HOH A 494 4.570 4.188 29.083 1.00 0.00 H -HETATM 1482 H2 HOH A 494 4.814 5.529 29.740 1.00 0.00 H -HETATM 1483 O HOH A 495 35.061 36.965 32.492 1.00 0.00 O -HETATM 1484 H1 HOH A 495 34.111 36.976 32.377 1.00 0.00 H -HETATM 1485 H2 HOH A 495 35.405 37.377 31.702 1.00 0.00 H -HETATM 1486 O HOH A 496 41.508 20.141 44.880 1.00 0.00 O -HETATM 1487 H1 HOH A 496 40.984 20.922 45.060 1.00 0.00 H -HETATM 1488 H2 HOH A 496 40.869 19.473 44.635 1.00 0.00 H -HETATM 1489 O HOH A 497 42.463 29.320 29.895 1.00 0.00 O -HETATM 1490 H1 HOH A 497 41.952 29.553 30.670 1.00 0.00 H -HETATM 1491 H2 HOH A 497 43.246 29.866 29.949 1.00 0.00 H -HETATM 1492 O HOH A 498 17.473 42.760 4.730 1.00 0.00 O -HETATM 1493 H1 HOH A 498 17.936 42.588 5.550 1.00 0.00 H -HETATM 1494 H2 HOH A 498 17.589 41.964 4.215 1.00 0.00 H -HETATM 1495 O HOH A 499 11.106 27.378 17.855 1.00 0.00 O -HETATM 1496 H1 HOH A 499 10.893 26.652 18.441 1.00 0.00 H -HETATM 1497 H2 HOH A 499 12.040 27.281 17.680 1.00 0.00 H -HETATM 1498 O HOH A 500 44.361 14.106 20.734 1.00 0.00 O -HETATM 1499 H1 HOH A 500 44.760 13.767 21.535 1.00 0.00 H -HETATM 1500 H2 HOH A 500 44.643 15.018 20.690 1.00 0.00 H -HETATM 1501 O HOH A 501 27.426 10.055 38.622 1.00 0.00 O -HETATM 1502 H1 HOH A 501 28.069 9.627 39.188 1.00 0.00 H -HETATM 1503 H2 HOH A 501 27.192 10.857 39.085 1.00 0.00 H -HETATM 1504 O HOH A 502 47.519 34.346 39.568 1.00 0.00 O -HETATM 1505 H1 HOH A 502 47.788 33.460 39.324 1.00 0.00 H -HETATM 1506 H2 HOH A 502 48.315 34.869 39.493 1.00 0.00 H -HETATM 1507 O HOH A 503 30.931 18.586 39.356 1.00 0.00 O -HETATM 1508 H1 HOH A 503 30.783 17.755 39.808 1.00 0.00 H -HETATM 1509 H2 HOH A 503 31.777 18.890 39.680 1.00 0.00 H -HETATM 1510 O HOH A 504 23.878 25.866 19.617 1.00 0.00 O -HETATM 1511 H1 HOH A 504 23.196 25.212 19.461 1.00 0.00 H -HETATM 1512 H2 HOH A 504 24.163 26.131 18.745 1.00 0.00 H -HETATM 1513 O HOH A 505 39.871 38.648 26.547 1.00 0.00 O -HETATM 1514 H1 HOH A 505 39.882 38.421 27.477 1.00 0.00 H -HETATM 1515 H2 HOH A 505 39.371 37.947 26.134 1.00 0.00 H -HETATM 1516 O HOH A 506 2.525 22.786 11.397 1.00 0.00 O -HETATM 1517 H1 HOH A 506 1.801 22.159 11.390 1.00 0.00 H -HETATM 1518 H2 HOH A 506 3.023 22.571 12.183 1.00 0.00 H -HETATM 1519 O HOH A 507 26.265 0.495 11.192 1.00 0.00 O -HETATM 1520 H1 HOH A 507 27.089 0.859 10.869 1.00 0.00 H -HETATM 1521 H2 HOH A 507 26.099 0.960 12.010 1.00 0.00 H -HETATM 1522 O HOH A 508 29.412 10.031 27.915 1.00 0.00 O -HETATM 1523 H1 HOH A 508 29.870 9.396 28.466 1.00 0.00 H -HETATM 1524 H2 HOH A 508 29.296 10.797 28.473 1.00 0.00 H -HETATM 1525 O HOH A 509 27.565 36.541 49.230 1.00 0.00 O -HETATM 1526 H1 HOH A 509 26.842 36.445 48.610 1.00 0.00 H -HETATM 1527 H2 HOH A 509 28.019 37.334 48.952 1.00 0.00 H -HETATM 1528 O HOH A 510 15.032 23.020 16.730 1.00 0.00 O -HETATM 1529 H1 HOH A 510 15.150 22.883 15.790 1.00 0.00 H -HETATM 1530 H2 HOH A 510 15.906 22.916 17.101 1.00 0.00 H -HETATM 1531 O HOH A 511 25.643 19.306 49.519 1.00 0.00 O -HETATM 1532 H1 HOH A 511 24.760 19.588 49.280 1.00 0.00 H -HETATM 1533 H2 HOH A 511 26.161 20.109 49.521 1.00 0.00 H -HETATM 1534 O HOH A 512 46.632 48.940 43.952 1.00 0.00 O -HETATM 1535 H1 HOH A 512 47.483 49.024 44.382 1.00 0.00 H -HETATM 1536 H2 HOH A 512 46.037 48.667 44.647 1.00 0.00 H -HETATM 1537 O HOH A 513 47.703 6.880 5.152 1.00 0.00 O -HETATM 1538 H1 HOH A 513 47.861 7.671 4.637 1.00 0.00 H -HETATM 1539 H2 HOH A 513 47.455 7.200 6.017 1.00 0.00 H -HETATM 1540 O HOH A 514 12.649 30.012 6.208 1.00 0.00 O -HETATM 1541 H1 HOH A 514 12.399 30.259 5.317 1.00 0.00 H -HETATM 1542 H2 HOH A 514 13.313 29.335 6.093 1.00 0.00 H -HETATM 1543 O HOH A 515 49.481 8.202 37.122 1.00 0.00 O -HETATM 1544 H1 HOH A 515 48.690 8.234 37.659 1.00 0.00 H -HETATM 1545 H2 HOH A 515 49.386 7.409 36.598 1.00 0.00 H -HETATM 1546 O HOH A 516 16.386 22.189 25.509 1.00 0.00 O -HETATM 1547 H1 HOH A 516 15.892 22.099 24.694 1.00 0.00 H -HETATM 1548 H2 HOH A 516 16.968 22.932 25.359 1.00 0.00 H -HETATM 1549 O HOH A 517 1.631 25.599 7.151 1.00 0.00 O -HETATM 1550 H1 HOH A 517 1.952 26.081 7.913 1.00 0.00 H -HETATM 1551 H2 HOH A 517 0.705 25.829 7.092 1.00 0.00 H -HETATM 1552 O HOH A 518 36.235 2.868 49.140 1.00 0.00 O -HETATM 1553 H1 HOH A 518 36.476 2.506 48.287 1.00 0.00 H -HETATM 1554 H2 HOH A 518 36.705 2.328 49.773 1.00 0.00 H -HETATM 1555 O HOH A 519 23.796 49.303 47.160 1.00 0.00 O -HETATM 1556 H1 HOH A 519 23.141 49.053 46.509 1.00 0.00 H -HETATM 1557 H2 HOH A 519 24.467 48.626 47.101 1.00 0.00 H -HETATM 1558 O HOH A 520 27.031 24.532 37.815 1.00 0.00 O -HETATM 1559 H1 HOH A 520 27.707 23.914 38.093 1.00 0.00 H -HETATM 1560 H2 HOH A 520 26.842 25.052 38.594 1.00 0.00 H -HETATM 1561 O HOH A 521 48.751 8.880 26.574 1.00 0.00 O -HETATM 1562 H1 HOH A 521 48.200 8.331 27.132 1.00 0.00 H -HETATM 1563 H2 HOH A 521 49.641 8.724 26.885 1.00 0.00 H -HETATM 1564 O HOH A 522 19.578 8.146 48.942 1.00 0.00 O -HETATM 1565 H1 HOH A 522 18.764 7.856 48.529 1.00 0.00 H -HETATM 1566 H2 HOH A 522 19.597 7.694 49.783 1.00 0.00 H -HETATM 1567 O HOH A 523 7.232 26.060 32.592 1.00 0.00 O -HETATM 1568 H1 HOH A 523 6.740 26.815 32.269 1.00 0.00 H -HETATM 1569 H2 HOH A 523 8.023 26.041 32.057 1.00 0.00 H -HETATM 1570 O HOH A 524 17.209 30.207 35.001 1.00 0.00 O -HETATM 1571 H1 HOH A 524 16.965 29.575 34.324 1.00 0.00 H -HETATM 1572 H2 HOH A 524 16.845 31.037 34.700 1.00 0.00 H -HETATM 1573 O HOH A 525 15.520 19.130 32.296 1.00 0.00 O -HETATM 1574 H1 HOH A 525 15.270 18.214 32.418 1.00 0.00 H -HETATM 1575 H2 HOH A 525 14.712 19.567 32.029 1.00 0.00 H -HETATM 1576 O HOH A 526 46.572 8.042 10.289 1.00 0.00 O -HETATM 1577 H1 HOH A 526 45.926 7.594 10.835 1.00 0.00 H -HETATM 1578 H2 HOH A 526 47.400 7.928 10.751 1.00 0.00 H -HETATM 1579 O HOH A 527 14.418 37.884 23.735 1.00 0.00 O -HETATM 1580 H1 HOH A 527 15.196 37.785 23.186 1.00 0.00 H -HETATM 1581 H2 HOH A 527 13.787 37.264 23.373 1.00 0.00 H -HETATM 1582 O HOH A 528 34.289 28.455 35.266 1.00 0.00 O -HETATM 1583 H1 HOH A 528 33.676 28.671 34.563 1.00 0.00 H -HETATM 1584 H2 HOH A 528 34.887 29.200 35.302 1.00 0.00 H -HETATM 1585 O HOH A 529 46.310 43.810 25.371 1.00 0.00 O -HETATM 1586 H1 HOH A 529 46.307 42.997 25.876 1.00 0.00 H -HETATM 1587 H2 HOH A 529 46.826 44.419 25.896 1.00 0.00 H -HETATM 1588 O HOH A 530 38.007 24.927 25.992 1.00 0.00 O -HETATM 1589 H1 HOH A 530 37.875 24.330 26.729 1.00 0.00 H -HETATM 1590 H2 HOH A 530 38.402 24.386 25.311 1.00 0.00 H -HETATM 1591 O HOH A 531 21.815 2.746 10.328 1.00 0.00 O -HETATM 1592 H1 HOH A 531 22.183 3.594 10.081 1.00 0.00 H -HETATM 1593 H2 HOH A 531 22.387 2.104 9.912 1.00 0.00 H -HETATM 1594 O HOH A 532 8.470 11.543 19.150 1.00 0.00 O -HETATM 1595 H1 HOH A 532 8.066 12.211 18.596 1.00 0.00 H -HETATM 1596 H2 HOH A 532 8.630 11.984 19.982 1.00 0.00 H -HETATM 1597 O HOH A 533 27.525 48.703 13.406 1.00 0.00 O -HETATM 1598 H1 HOH A 533 27.694 48.021 12.755 1.00 0.00 H -HETATM 1599 H2 HOH A 533 26.728 49.134 13.102 1.00 0.00 H -HETATM 1600 O HOH A 534 19.304 47.863 36.253 1.00 0.00 O -HETATM 1601 H1 HOH A 534 18.814 48.182 37.011 1.00 0.00 H -HETATM 1602 H2 HOH A 534 19.778 47.099 36.576 1.00 0.00 H -HETATM 1603 O HOH A 535 33.396 17.973 14.741 1.00 0.00 O -HETATM 1604 H1 HOH A 535 32.909 17.425 15.357 1.00 0.00 H -HETATM 1605 H2 HOH A 535 34.286 17.994 15.089 1.00 0.00 H -HETATM 1606 O HOH A 536 35.374 11.470 24.509 1.00 0.00 O -HETATM 1607 H1 HOH A 536 35.444 12.162 23.851 1.00 0.00 H -HETATM 1608 H2 HOH A 536 35.902 10.753 24.162 1.00 0.00 H -HETATM 1609 O HOH A 537 27.407 5.500 25.103 1.00 0.00 O -HETATM 1610 H1 HOH A 537 27.254 4.830 25.770 1.00 0.00 H -HETATM 1611 H2 HOH A 537 26.721 5.356 24.454 1.00 0.00 H -HETATM 1612 O HOH A 538 5.351 10.300 37.036 1.00 0.00 O -HETATM 1613 H1 HOH A 538 5.417 9.587 36.399 1.00 0.00 H -HETATM 1614 H2 HOH A 538 6.249 10.451 37.324 1.00 0.00 H -HETATM 1615 O HOH A 539 11.580 23.912 15.061 1.00 0.00 O -HETATM 1616 H1 HOH A 539 12.501 23.686 14.930 1.00 0.00 H -HETATM 1617 H2 HOH A 539 11.145 23.626 14.260 1.00 0.00 H -HETATM 1618 O HOH A 540 41.960 45.600 26.996 1.00 0.00 O -HETATM 1619 H1 HOH A 540 42.001 45.011 27.750 1.00 0.00 H -HETATM 1620 H2 HOH A 540 42.410 46.392 27.284 1.00 0.00 H -HETATM 1621 O HOH A 541 36.762 23.907 4.884 1.00 0.00 O -HETATM 1622 H1 HOH A 541 37.088 24.706 4.469 1.00 0.00 H -HETATM 1623 H2 HOH A 541 36.984 23.209 4.270 1.00 0.00 H -HETATM 1624 O HOH A 542 40.034 26.210 19.078 1.00 0.00 O -HETATM 1625 H1 HOH A 542 39.693 26.652 19.856 1.00 0.00 H -HETATM 1626 H2 HOH A 542 39.769 25.298 19.184 1.00 0.00 H -HETATM 1627 O HOH A 543 1.577 13.191 3.938 1.00 0.00 O -HETATM 1628 H1 HOH A 543 1.678 12.615 4.696 1.00 0.00 H -HETATM 1629 H2 HOH A 543 2.219 12.873 3.306 1.00 0.00 H -HETATM 1630 O HOH A 544 20.060 34.350 40.852 1.00 0.00 O -HETATM 1631 H1 HOH A 544 20.837 34.324 40.294 1.00 0.00 H -HETATM 1632 H2 HOH A 544 19.984 33.465 41.203 1.00 0.00 H -HETATM 1633 O HOH A 545 34.452 35.570 46.826 1.00 0.00 O -HETATM 1634 H1 HOH A 545 35.164 35.305 46.243 1.00 0.00 H -HETATM 1635 H2 HOH A 545 34.317 36.497 46.637 1.00 0.00 H -HETATM 1636 O HOH A 546 30.617 16.672 6.401 1.00 0.00 O -HETATM 1637 H1 HOH A 546 31.413 16.396 6.857 1.00 0.00 H -HETATM 1638 H2 HOH A 546 29.909 16.481 7.014 1.00 0.00 H -HETATM 1639 O HOH A 547 21.890 18.131 41.175 1.00 0.00 O -HETATM 1640 H1 HOH A 547 22.698 18.462 40.783 1.00 0.00 H -HETATM 1641 H2 HOH A 547 21.828 17.226 40.875 1.00 0.00 H -HETATM 1642 O HOH A 548 43.505 20.626 23.140 1.00 0.00 O -HETATM 1643 H1 HOH A 548 44.065 20.411 23.886 1.00 0.00 H -HETATM 1644 H2 HOH A 548 42.752 21.071 23.524 1.00 0.00 H -HETATM 1645 O HOH A 549 14.248 13.060 36.450 1.00 0.00 O -HETATM 1646 H1 HOH A 549 13.312 13.159 36.271 1.00 0.00 H -HETATM 1647 H2 HOH A 549 14.396 13.563 37.248 1.00 0.00 H -HETATM 1648 O HOH A 550 24.863 26.470 36.096 1.00 0.00 O -HETATM 1649 H1 HOH A 550 25.017 26.683 35.175 1.00 0.00 H -HETATM 1650 H2 HOH A 550 25.012 27.290 36.562 1.00 0.00 H -HETATM 1651 O HOH A 551 2.088 0.360 40.052 1.00 0.00 O -HETATM 1652 H1 HOH A 551 2.295 1.293 40.118 1.00 0.00 H -HETATM 1653 H2 HOH A 551 1.285 0.254 40.558 1.00 0.00 H -HETATM 1654 O HOH A 552 35.031 47.576 2.077 1.00 0.00 O -HETATM 1655 H1 HOH A 552 35.049 48.282 2.723 1.00 0.00 H -HETATM 1656 H2 HOH A 552 34.725 47.991 1.273 1.00 0.00 H -HETATM 1657 O HOH A 553 34.797 8.018 41.883 1.00 0.00 O -HETATM 1658 H1 HOH A 553 34.981 7.137 42.210 1.00 0.00 H -HETATM 1659 H2 HOH A 553 35.339 8.593 42.419 1.00 0.00 H -HETATM 1660 O HOH A 554 13.556 49.406 46.503 1.00 0.00 O -HETATM 1661 H1 HOH A 554 13.739 49.990 47.239 1.00 0.00 H -HETATM 1662 H2 HOH A 554 13.436 48.546 46.900 1.00 0.00 H -HETATM 1663 O HOH A 555 31.734 27.608 17.331 1.00 0.00 O -HETATM 1664 H1 HOH A 555 31.145 28.231 17.758 1.00 0.00 H -HETATM 1665 H2 HOH A 555 32.495 27.561 17.906 1.00 0.00 H -HETATM 1666 O HOH A 556 36.703 8.971 0.580 1.00 0.00 O -HETATM 1667 H1 HOH A 556 36.997 9.111 1.480 1.00 0.00 H -HETATM 1668 H2 HOH A 556 36.010 9.615 0.450 1.00 0.00 H -HETATM 1669 O HOH A 557 16.016 2.974 35.133 1.00 0.00 O -HETATM 1670 H1 HOH A 557 15.156 2.555 35.175 1.00 0.00 H -HETATM 1671 H2 HOH A 557 16.336 2.958 36.033 1.00 0.00 H -HETATM 1672 O HOH A 558 5.451 47.956 47.185 1.00 0.00 O -HETATM 1673 H1 HOH A 558 6.083 48.525 47.624 1.00 0.00 H -HETATM 1674 H2 HOH A 558 5.771 47.070 47.344 1.00 0.00 H -HETATM 1675 O HOH A 559 46.884 21.142 45.143 1.00 0.00 O -HETATM 1676 H1 HOH A 559 46.210 21.338 45.794 1.00 0.00 H -HETATM 1677 H2 HOH A 559 47.087 20.218 45.276 1.00 0.00 H -HETATM 1678 O HOH A 560 16.303 3.797 28.424 1.00 0.00 O -HETATM 1679 H1 HOH A 560 16.250 2.872 28.182 1.00 0.00 H -HETATM 1680 H2 HOH A 560 15.478 4.173 28.124 1.00 0.00 H -HETATM 1681 O HOH A 561 47.817 44.437 31.582 1.00 0.00 O -HETATM 1682 H1 HOH A 561 47.378 44.774 30.801 1.00 0.00 H -HETATM 1683 H2 HOH A 561 47.473 44.966 32.299 1.00 0.00 H -HETATM 1684 O HOH A 562 22.572 28.955 36.144 1.00 0.00 O -HETATM 1685 H1 HOH A 562 22.134 28.373 35.523 1.00 0.00 H -HETATM 1686 H2 HOH A 562 22.725 29.760 35.654 1.00 0.00 H -HETATM 1687 O HOH A 563 21.559 40.084 12.898 1.00 0.00 O -HETATM 1688 H1 HOH A 563 20.654 40.355 13.054 1.00 0.00 H -HETATM 1689 H2 HOH A 563 21.542 39.665 12.040 1.00 0.00 H -HETATM 1690 O HOH A 564 1.442 6.421 36.640 1.00 0.00 O -HETATM 1691 H1 HOH A 564 0.888 6.807 37.319 1.00 0.00 H -HETATM 1692 H2 HOH A 564 2.298 6.323 37.054 1.00 0.00 H -HETATM 1693 O HOH A 565 35.721 8.418 25.135 1.00 0.00 O -HETATM 1694 H1 HOH A 565 35.698 8.317 26.087 1.00 0.00 H -HETATM 1695 H2 HOH A 565 35.756 7.524 24.798 1.00 0.00 H -HETATM 1696 O HOH A 566 14.775 25.584 28.840 1.00 0.00 O -HETATM 1697 H1 HOH A 566 14.141 24.869 28.783 1.00 0.00 H -HETATM 1698 H2 HOH A 566 14.285 26.313 29.216 1.00 0.00 H -HETATM 1699 O HOH A 567 0.967 28.846 5.906 1.00 0.00 O -HETATM 1700 H1 HOH A 567 1.828 29.211 6.108 1.00 0.00 H -HETATM 1701 H2 HOH A 567 0.948 28.005 6.360 1.00 0.00 H -HETATM 1702 O HOH A 568 36.652 32.042 10.649 1.00 0.00 O -HETATM 1703 H1 HOH A 568 35.720 31.904 10.478 1.00 0.00 H -HETATM 1704 H2 HOH A 568 36.949 32.597 9.931 1.00 0.00 H -HETATM 1705 O HOH A 569 25.158 34.750 7.813 1.00 0.00 O -HETATM 1706 H1 HOH A 569 25.548 34.074 7.257 1.00 0.00 H -HETATM 1707 H2 HOH A 569 25.878 35.057 8.361 1.00 0.00 H -HETATM 1708 O HOH A 570 45.900 24.540 26.324 1.00 0.00 O -HETATM 1709 H1 HOH A 570 45.513 25.170 25.717 1.00 0.00 H -HETATM 1710 H2 HOH A 570 45.965 25.011 27.153 1.00 0.00 H -HETATM 1711 O HOH A 571 27.136 27.348 41.027 1.00 0.00 O -HETATM 1712 H1 HOH A 571 26.541 27.997 40.653 1.00 0.00 H -HETATM 1713 H2 HOH A 571 26.809 27.202 41.913 1.00 0.00 H -HETATM 1714 O HOH A 572 16.972 40.789 10.157 1.00 0.00 O -HETATM 1715 H1 HOH A 572 16.293 40.441 10.734 1.00 0.00 H -HETATM 1716 H2 HOH A 572 17.162 41.659 10.504 1.00 0.00 H -HETATM 1717 O HOH A 573 46.297 9.399 3.927 1.00 0.00 O -HETATM 1718 H1 HOH A 573 47.030 9.302 3.319 1.00 0.00 H -HETATM 1719 H2 HOH A 573 45.546 9.036 3.459 1.00 0.00 H -HETATM 1720 O HOH A 574 46.810 45.333 5.642 1.00 0.00 O -HETATM 1721 H1 HOH A 574 46.274 45.785 4.989 1.00 0.00 H -HETATM 1722 H2 HOH A 574 47.676 45.726 5.557 1.00 0.00 H -HETATM 1723 O HOH A 575 40.580 21.623 49.733 1.00 0.00 O -HETATM 1724 H1 HOH A 575 41.304 20.997 49.763 1.00 0.00 H -HETATM 1725 H2 HOH A 575 40.374 21.710 48.804 1.00 0.00 H -HETATM 1726 O HOH A 576 3.164 41.633 34.046 1.00 0.00 O -HETATM 1727 H1 HOH A 576 3.412 41.630 34.970 1.00 0.00 H -HETATM 1728 H2 HOH A 576 2.221 41.482 34.049 1.00 0.00 H -HETATM 1729 O HOH A 577 3.741 19.140 12.322 1.00 0.00 O -HETATM 1730 H1 HOH A 577 4.389 19.455 12.952 1.00 0.00 H -HETATM 1731 H2 HOH A 577 2.909 19.490 12.636 1.00 0.00 H -HETATM 1732 O HOH A 578 11.989 29.710 9.587 1.00 0.00 O -HETATM 1733 H1 HOH A 578 11.358 30.409 9.759 1.00 0.00 H -HETATM 1734 H2 HOH A 578 12.815 30.164 9.428 1.00 0.00 H -HETATM 1735 O HOH A 579 24.668 34.509 48.140 1.00 0.00 O -HETATM 1736 H1 HOH A 579 24.035 34.333 48.836 1.00 0.00 H -HETATM 1737 H2 HOH A 579 24.611 33.749 47.564 1.00 0.00 H -HETATM 1738 O HOH A 580 7.031 30.296 16.668 1.00 0.00 O -HETATM 1739 H1 HOH A 580 7.333 29.799 15.908 1.00 0.00 H -HETATM 1740 H2 HOH A 580 7.831 30.605 17.089 1.00 0.00 H -HETATM 1741 O HOH A 581 12.359 33.362 14.684 1.00 0.00 O -HETATM 1742 H1 HOH A 581 12.047 32.473 14.513 1.00 0.00 H -HETATM 1743 H2 HOH A 581 12.970 33.268 15.412 1.00 0.00 H -HETATM 1744 O HOH A 582 24.650 30.969 1.545 1.00 0.00 O -HETATM 1745 H1 HOH A 582 24.028 31.225 0.863 1.00 0.00 H -HETATM 1746 H2 HOH A 582 25.509 31.089 1.146 1.00 0.00 H -HETATM 1747 O HOH A 583 48.998 23.278 41.274 1.00 0.00 O -HETATM 1748 H1 HOH A 583 48.224 23.380 41.829 1.00 0.00 H -HETATM 1749 H2 HOH A 583 49.663 23.828 41.684 1.00 0.00 H -HETATM 1750 O HOH A 584 21.691 48.310 35.897 1.00 0.00 O -HETATM 1751 H1 HOH A 584 22.280 48.257 35.144 1.00 0.00 H -HETATM 1752 H2 HOH A 584 22.214 48.721 36.583 1.00 0.00 H -HETATM 1753 O HOH A 585 47.757 34.982 32.079 1.00 0.00 O -HETATM 1754 H1 HOH A 585 47.245 35.733 32.379 1.00 0.00 H -HETATM 1755 H2 HOH A 585 48.129 34.608 32.876 1.00 0.00 H -HETATM 1756 O HOH A 586 38.038 28.442 45.787 1.00 0.00 O -HETATM 1757 H1 HOH A 586 37.173 28.778 45.552 1.00 0.00 H -HETATM 1758 H2 HOH A 586 38.247 28.872 46.614 1.00 0.00 H -HETATM 1759 O HOH A 587 42.034 30.090 42.151 1.00 0.00 O -HETATM 1760 H1 HOH A 587 41.577 30.523 41.429 1.00 0.00 H -HETATM 1761 H2 HOH A 587 42.648 29.494 41.725 1.00 0.00 H -HETATM 1762 O HOH A 588 36.897 49.551 25.156 1.00 0.00 O -HETATM 1763 H1 HOH A 588 37.275 48.755 24.783 1.00 0.00 H -HETATM 1764 H2 HOH A 588 36.146 49.248 25.663 1.00 0.00 H -HETATM 1765 O HOH A 589 25.119 31.781 10.256 1.00 0.00 O -HETATM 1766 H1 HOH A 589 24.989 31.059 9.642 1.00 0.00 H -HETATM 1767 H2 HOH A 589 24.627 32.509 9.880 1.00 0.00 H -HETATM 1768 O HOH A 590 35.809 37.642 12.356 1.00 0.00 O -HETATM 1769 H1 HOH A 590 36.612 37.540 11.845 1.00 0.00 H -HETATM 1770 H2 HOH A 590 35.539 36.749 12.564 1.00 0.00 H -HETATM 1771 O HOH A 591 12.792 33.509 47.210 1.00 0.00 O -HETATM 1772 H1 HOH A 591 12.871 32.707 46.693 1.00 0.00 H -HETATM 1773 H2 HOH A 591 12.106 34.010 46.774 1.00 0.00 H -HETATM 1774 O HOH A 592 5.851 8.304 25.495 1.00 0.00 O -HETATM 1775 H1 HOH A 592 5.554 9.212 25.440 1.00 0.00 H -HETATM 1776 H2 HOH A 592 6.376 8.269 26.292 1.00 0.00 H -HETATM 1777 O HOH A 593 10.312 7.806 2.696 1.00 0.00 O -HETATM 1778 H1 HOH A 593 11.213 7.842 3.018 1.00 0.00 H -HETATM 1779 H2 HOH A 593 9.776 8.032 3.453 1.00 0.00 H -HETATM 1780 O HOH A 594 12.807 29.489 0.901 1.00 0.00 O -HETATM 1781 H1 HOH A 594 12.407 28.741 1.345 1.00 0.00 H -HETATM 1782 H2 HOH A 594 12.942 29.193 0.002 1.00 0.00 H -HETATM 1783 O HOH A 595 27.200 26.638 0.882 1.00 0.00 O -HETATM 1784 H1 HOH A 595 27.848 26.438 1.557 1.00 0.00 H -HETATM 1785 H2 HOH A 595 26.473 27.040 1.355 1.00 0.00 H -HETATM 1786 O HOH A 596 0.992 37.080 24.041 1.00 0.00 O -HETATM 1787 H1 HOH A 596 1.741 37.457 23.579 1.00 0.00 H -HETATM 1788 H2 HOH A 596 1.026 37.467 24.913 1.00 0.00 H -HETATM 1789 O HOH A 597 28.681 19.887 45.630 1.00 0.00 O -HETATM 1790 H1 HOH A 597 28.162 20.366 46.276 1.00 0.00 H -HETATM 1791 H2 HOH A 597 29.548 19.812 46.025 1.00 0.00 H -HETATM 1792 O HOH A 598 32.451 16.543 38.102 1.00 0.00 O -HETATM 1793 H1 HOH A 598 32.696 17.033 37.316 1.00 0.00 H -HETATM 1794 H2 HOH A 598 33.215 16.003 38.297 1.00 0.00 H -HETATM 1795 O HOH A 599 12.722 43.206 16.027 1.00 0.00 O -HETATM 1796 H1 HOH A 599 12.063 43.747 15.591 1.00 0.00 H -HETATM 1797 H2 HOH A 599 12.651 43.438 16.951 1.00 0.00 H -HETATM 1798 O HOH A 600 10.804 35.616 30.683 1.00 0.00 O -HETATM 1799 H1 HOH A 600 11.219 35.033 30.047 1.00 0.00 H -HETATM 1800 H2 HOH A 600 11.350 35.551 31.464 1.00 0.00 H -HETATM 1801 O HOH A 601 36.916 49.360 42.457 1.00 0.00 O -HETATM 1802 H1 HOH A 601 36.001 49.639 42.479 1.00 0.00 H -HETATM 1803 H2 HOH A 601 37.348 49.993 41.886 1.00 0.00 H -HETATM 1804 O HOH A 602 23.183 16.215 27.870 1.00 0.00 O -HETATM 1805 H1 HOH A 602 23.386 15.678 27.103 1.00 0.00 H -HETATM 1806 H2 HOH A 602 22.644 15.652 28.422 1.00 0.00 H -HETATM 1807 O HOH A 603 2.814 20.604 8.166 1.00 0.00 O -HETATM 1808 H1 HOH A 603 2.289 19.986 8.674 1.00 0.00 H -HETATM 1809 H2 HOH A 603 3.714 20.438 8.439 1.00 0.00 H -HETATM 1810 O HOH A 604 40.104 39.329 9.287 1.00 0.00 O -HETATM 1811 H1 HOH A 604 40.989 39.010 9.467 1.00 0.00 H -HETATM 1812 H2 HOH A 604 39.726 38.674 8.703 1.00 0.00 H -HETATM 1813 O HOH A 605 33.341 34.234 42.445 1.00 0.00 O -HETATM 1814 H1 HOH A 605 32.650 34.497 41.837 1.00 0.00 H -HETATM 1815 H2 HOH A 605 33.644 35.052 42.835 1.00 0.00 H -HETATM 1816 O HOH A 606 5.110 46.521 40.467 1.00 0.00 O -HETATM 1817 H1 HOH A 606 6.001 46.698 40.163 1.00 0.00 H -HETATM 1818 H2 HOH A 606 4.969 45.596 40.273 1.00 0.00 H -HETATM 1819 O HOH A 607 30.394 3.214 16.603 1.00 0.00 O -HETATM 1820 H1 HOH A 607 30.292 2.520 17.255 1.00 0.00 H -HETATM 1821 H2 HOH A 607 31.036 3.810 16.984 1.00 0.00 H -HETATM 1822 O HOH A 608 47.267 45.659 9.838 1.00 0.00 O -HETATM 1823 H1 HOH A 608 48.086 46.120 9.654 1.00 0.00 H -HETATM 1824 H2 HOH A 608 46.840 46.184 10.513 1.00 0.00 H -HETATM 1825 O HOH A 609 29.848 36.134 17.234 1.00 0.00 O -HETATM 1826 H1 HOH A 609 29.816 37.001 16.828 1.00 0.00 H -HETATM 1827 H2 HOH A 609 29.264 36.200 17.987 1.00 0.00 H -HETATM 1828 O HOH A 610 38.699 6.970 10.408 1.00 0.00 O -HETATM 1829 H1 HOH A 610 39.398 6.727 9.801 1.00 0.00 H -HETATM 1830 H2 HOH A 610 37.956 6.427 10.150 1.00 0.00 H -HETATM 1831 O HOH A 611 38.010 31.079 42.305 1.00 0.00 O -HETATM 1832 H1 HOH A 611 38.238 31.647 43.042 1.00 0.00 H -HETATM 1833 H2 HOH A 611 37.171 30.694 42.548 1.00 0.00 H -HETATM 1834 O HOH A 612 21.602 41.084 7.778 1.00 0.00 O -HETATM 1835 H1 HOH A 612 21.821 40.407 8.419 1.00 0.00 H -HETATM 1836 H2 HOH A 612 21.198 41.781 8.292 1.00 0.00 H -HETATM 1837 O HOH A 613 28.315 17.935 21.003 1.00 0.00 O -HETATM 1838 H1 HOH A 613 27.448 17.788 20.626 1.00 0.00 H -HETATM 1839 H2 HOH A 613 28.840 18.271 20.278 1.00 0.00 H -HETATM 1840 O HOH A 614 16.719 29.342 23.021 1.00 0.00 O -HETATM 1841 H1 HOH A 614 17.540 29.623 22.615 1.00 0.00 H -HETATM 1842 H2 HOH A 614 16.152 29.115 22.286 1.00 0.00 H -HETATM 1843 O HOH A 615 1.573 0.698 33.839 1.00 0.00 O -HETATM 1844 H1 HOH A 615 0.881 1.304 34.102 1.00 0.00 H -HETATM 1845 H2 HOH A 615 1.197 0.202 33.114 1.00 0.00 H -HETATM 1846 O HOH A 616 19.766 34.010 38.182 1.00 0.00 O -HETATM 1847 H1 HOH A 616 18.934 33.735 37.796 1.00 0.00 H -HETATM 1848 H2 HOH A 616 19.733 34.965 38.172 1.00 0.00 H -HETATM 1849 O HOH A 617 42.228 21.234 41.851 1.00 0.00 O -HETATM 1850 H1 HOH A 617 41.594 21.916 42.072 1.00 0.00 H -HETATM 1851 H2 HOH A 617 41.941 20.467 42.345 1.00 0.00 H -HETATM 1852 O HOH A 618 20.127 3.426 30.146 1.00 0.00 O -HETATM 1853 H1 HOH A 618 20.654 2.884 30.734 1.00 0.00 H -HETATM 1854 H2 HOH A 618 20.563 4.277 30.147 1.00 0.00 H -HETATM 1855 O HOH A 619 33.309 8.738 31.529 1.00 0.00 O -HETATM 1856 H1 HOH A 619 34.191 8.624 31.176 1.00 0.00 H -HETATM 1857 H2 HOH A 619 33.316 8.261 32.357 1.00 0.00 H -HETATM 1858 O HOH A 620 7.560 47.397 37.896 1.00 0.00 O -HETATM 1859 H1 HOH A 620 8.114 46.983 38.558 1.00 0.00 H -HETATM 1860 H2 HOH A 620 7.940 48.265 37.772 1.00 0.00 H -HETATM 1861 O HOH A 621 38.677 38.212 23.979 1.00 0.00 O -HETATM 1862 H1 HOH A 621 39.481 38.406 23.497 1.00 0.00 H -HETATM 1863 H2 HOH A 621 37.997 38.176 23.308 1.00 0.00 H -HETATM 1864 O HOH A 622 2.554 10.615 5.754 1.00 0.00 O -HETATM 1865 H1 HOH A 622 2.749 9.831 6.268 1.00 0.00 H -HETATM 1866 H2 HOH A 622 1.664 10.479 5.434 1.00 0.00 H -HETATM 1867 O HOH A 623 17.178 5.215 19.038 1.00 0.00 O -HETATM 1868 H1 HOH A 623 17.261 6.098 18.678 1.00 0.00 H -HETATM 1869 H2 HOH A 623 17.587 4.649 18.386 1.00 0.00 H -HETATM 1870 O HOH A 624 22.480 21.693 43.486 1.00 0.00 O -HETATM 1871 H1 HOH A 624 23.306 22.175 43.461 1.00 0.00 H -HETATM 1872 H2 HOH A 624 22.735 20.774 43.433 1.00 0.00 H -HETATM 1873 O HOH A 625 1.211 38.765 20.886 1.00 0.00 O -HETATM 1874 H1 HOH A 625 1.533 39.641 21.101 1.00 0.00 H -HETATM 1875 H2 HOH A 625 0.801 38.454 21.691 1.00 0.00 H -HETATM 1876 O HOH A 626 13.662 10.557 24.230 1.00 0.00 O -HETATM 1877 H1 HOH A 626 13.416 9.815 24.783 1.00 0.00 H -HETATM 1878 H2 HOH A 626 12.896 11.127 24.236 1.00 0.00 H -HETATM 1879 O HOH A 627 39.460 40.857 4.817 1.00 0.00 O -HETATM 1880 H1 HOH A 627 39.125 41.127 3.962 1.00 0.00 H -HETATM 1881 H2 HOH A 627 39.028 40.024 4.994 1.00 0.00 H -HETATM 1882 O HOH A 628 25.669 23.573 48.597 1.00 0.00 O -HETATM 1883 H1 HOH A 628 26.107 23.506 47.748 1.00 0.00 H -HETATM 1884 H2 HOH A 628 26.372 23.756 49.217 1.00 0.00 H -HETATM 1885 O HOH A 629 11.840 5.997 37.019 1.00 0.00 O -HETATM 1886 H1 HOH A 629 12.076 5.420 37.746 1.00 0.00 H -HETATM 1887 H2 HOH A 629 12.676 6.259 36.638 1.00 0.00 H -HETATM 1888 O HOH A 630 7.764 6.513 3.292 1.00 0.00 O -HETATM 1889 H1 HOH A 630 8.188 5.878 2.714 1.00 0.00 H -HETATM 1890 H2 HOH A 630 6.913 6.677 2.887 1.00 0.00 H -HETATM 1891 O HOH A 631 43.156 35.569 43.218 1.00 0.00 O -HETATM 1892 H1 HOH A 631 42.817 36.234 42.617 1.00 0.00 H -HETATM 1893 H2 HOH A 631 43.810 36.027 43.741 1.00 0.00 H -HETATM 1894 O HOH A 632 37.015 46.191 25.570 1.00 0.00 O -HETATM 1895 H1 HOH A 632 37.068 46.560 24.688 1.00 0.00 H -HETATM 1896 H2 HOH A 632 37.882 46.335 25.945 1.00 0.00 H -HETATM 1897 O HOH A 633 16.173 29.836 25.755 1.00 0.00 O -HETATM 1898 H1 HOH A 633 15.328 29.582 25.385 1.00 0.00 H -HETATM 1899 H2 HOH A 633 16.321 30.724 25.435 1.00 0.00 H -HETATM 1900 O HOH A 634 10.416 1.352 13.543 1.00 0.00 O -HETATM 1901 H1 HOH A 634 10.554 1.922 12.786 1.00 0.00 H -HETATM 1902 H2 HOH A 634 9.797 0.692 13.238 1.00 0.00 H -HETATM 1903 O HOH A 635 38.353 42.719 25.828 1.00 0.00 O -HETATM 1904 H1 HOH A 635 38.710 43.410 26.386 1.00 0.00 H -HETATM 1905 H2 HOH A 635 37.507 43.056 25.539 1.00 0.00 H -HETATM 1906 O HOH A 636 26.538 3.980 1.110 1.00 0.00 O -HETATM 1907 H1 HOH A 636 26.195 4.369 1.915 1.00 0.00 H -HETATM 1908 H2 HOH A 636 26.410 4.653 0.443 1.00 0.00 H -HETATM 1909 O HOH A 637 27.969 47.738 15.943 1.00 0.00 O -HETATM 1910 H1 HOH A 637 27.652 47.537 16.824 1.00 0.00 H -HETATM 1911 H2 HOH A 637 27.376 48.416 15.623 1.00 0.00 H -HETATM 1912 O HOH A 638 20.814 17.084 35.352 1.00 0.00 O -HETATM 1913 H1 HOH A 638 20.119 17.041 36.010 1.00 0.00 H -HETATM 1914 H2 HOH A 638 21.597 16.779 35.808 1.00 0.00 H -HETATM 1915 O HOH A 639 9.795 17.318 27.243 1.00 0.00 O -HETATM 1916 H1 HOH A 639 10.278 18.124 27.060 1.00 0.00 H -HETATM 1917 H2 HOH A 639 9.206 17.545 27.960 1.00 0.00 H -HETATM 1918 O HOH A 640 44.377 35.788 48.989 1.00 0.00 O -HETATM 1919 H1 HOH A 640 44.632 34.933 48.642 1.00 0.00 H -HETATM 1920 H2 HOH A 640 43.430 35.728 49.105 1.00 0.00 H -HETATM 1921 O HOH A 641 37.550 11.863 44.230 1.00 0.00 O -HETATM 1922 H1 HOH A 641 36.904 11.477 43.639 1.00 0.00 H -HETATM 1923 H2 HOH A 641 37.711 12.736 43.877 1.00 0.00 H -HETATM 1924 O HOH A 642 28.947 27.155 39.434 1.00 0.00 O -HETATM 1925 H1 HOH A 642 29.214 27.059 38.519 1.00 0.00 H -HETATM 1926 H2 HOH A 642 28.513 26.330 39.646 1.00 0.00 H -HETATM 1927 O HOH A 643 39.390 20.309 32.622 1.00 0.00 O -HETATM 1928 H1 HOH A 643 39.514 19.808 33.429 1.00 0.00 H -HETATM 1929 H2 HOH A 643 40.173 20.851 32.551 1.00 0.00 H -HETATM 1930 O HOH A 644 14.942 38.119 3.327 1.00 0.00 O -HETATM 1931 H1 HOH A 644 14.764 37.435 2.680 1.00 0.00 H -HETATM 1932 H2 HOH A 644 14.454 38.879 3.014 1.00 0.00 H -HETATM 1933 O HOH A 645 9.338 29.178 15.056 1.00 0.00 O -HETATM 1934 H1 HOH A 645 9.965 29.821 14.726 1.00 0.00 H -HETATM 1935 H2 HOH A 645 9.178 28.595 14.316 1.00 0.00 H -HETATM 1936 O HOH A 646 11.493 17.052 23.104 1.00 0.00 O -HETATM 1937 H1 HOH A 646 10.892 17.792 23.200 1.00 0.00 H -HETATM 1938 H2 HOH A 646 12.079 17.307 22.395 1.00 0.00 H -HETATM 1939 O HOH A 647 43.693 10.910 40.845 1.00 0.00 O -HETATM 1940 H1 HOH A 647 43.198 10.237 40.379 1.00 0.00 H -HETATM 1941 H2 HOH A 647 44.542 10.934 40.407 1.00 0.00 H -HETATM 1942 O HOH A 648 37.168 1.888 9.586 1.00 0.00 O -HETATM 1943 H1 HOH A 648 37.236 2.202 10.488 1.00 0.00 H -HETATM 1944 H2 HOH A 648 36.804 2.626 9.100 1.00 0.00 H -HETATM 1945 O HOH A 649 46.738 37.997 43.082 1.00 0.00 O -HETATM 1946 H1 HOH A 649 46.004 38.562 42.841 1.00 0.00 H -HETATM 1947 H2 HOH A 649 47.512 38.548 42.976 1.00 0.00 H -HETATM 1948 O HOH A 650 46.208 17.678 10.732 1.00 0.00 O -HETATM 1949 H1 HOH A 650 47.143 17.726 10.932 1.00 0.00 H -HETATM 1950 H2 HOH A 650 45.784 18.149 11.446 1.00 0.00 H -HETATM 1951 O HOH A 651 41.766 13.899 19.741 1.00 0.00 O -HETATM 1952 H1 HOH A 651 42.052 13.874 18.827 1.00 0.00 H -HETATM 1953 H2 HOH A 651 42.216 13.165 20.155 1.00 0.00 H -HETATM 1954 O HOH A 652 25.219 46.663 38.510 1.00 0.00 O -HETATM 1955 H1 HOH A 652 25.786 47.404 38.723 1.00 0.00 H -HETATM 1956 H2 HOH A 652 24.772 46.457 39.329 1.00 0.00 H -HETATM 1957 O HOH A 653 2.976 2.818 5.855 1.00 0.00 O -HETATM 1958 H1 HOH A 653 3.095 1.919 6.163 1.00 0.00 H -HETATM 1959 H2 HOH A 653 3.405 3.359 6.515 1.00 0.00 H -HETATM 1960 O HOH A 654 35.623 6.717 35.278 1.00 0.00 O -HETATM 1961 H1 HOH A 654 36.183 6.249 35.898 1.00 0.00 H -HETATM 1962 H2 HOH A 654 35.915 6.422 34.418 1.00 0.00 H -HETATM 1963 O HOH A 655 6.115 43.669 6.805 1.00 0.00 O -HETATM 1964 H1 HOH A 655 5.188 43.708 7.041 1.00 0.00 H -HETATM 1965 H2 HOH A 655 6.244 42.780 6.479 1.00 0.00 H -HETATM 1966 O HOH A 656 49.853 7.952 14.899 1.00 0.00 O -HETATM 1967 H1 HOH A 656 49.962 7.946 13.948 1.00 0.00 H -HETATM 1968 H2 HOH A 656 49.992 8.863 15.153 1.00 0.00 H -HETATM 1969 O HOH A 657 14.113 19.103 24.950 1.00 0.00 O -HETATM 1970 H1 HOH A 657 15.025 19.391 24.984 1.00 0.00 H -HETATM 1971 H2 HOH A 657 13.858 18.999 25.865 1.00 0.00 H -HETATM 1972 O HOH A 658 32.619 16.909 10.029 1.00 0.00 O -HETATM 1973 H1 HOH A 658 32.192 17.762 10.105 1.00 0.00 H -HETATM 1974 H2 HOH A 658 33.250 16.891 10.746 1.00 0.00 H -HETATM 1975 O HOH A 659 44.394 9.465 31.936 1.00 0.00 O -HETATM 1976 H1 HOH A 659 43.613 9.755 32.407 1.00 0.00 H -HETATM 1977 H2 HOH A 659 45.102 9.537 32.573 1.00 0.00 H -HETATM 1978 O HOH A 660 16.446 17.280 2.835 1.00 0.00 O -HETATM 1979 H1 HOH A 660 15.508 17.470 2.838 1.00 0.00 H -HETATM 1980 H2 HOH A 660 16.847 18.030 3.272 1.00 0.00 H -HETATM 1981 O HOH A 661 43.675 22.346 10.713 1.00 0.00 O -HETATM 1982 H1 HOH A 661 43.911 22.137 11.617 1.00 0.00 H -HETATM 1983 H2 HOH A 661 43.199 23.172 10.772 1.00 0.00 H -HETATM 1984 O HOH A 662 34.447 23.706 7.240 1.00 0.00 O -HETATM 1985 H1 HOH A 662 33.821 23.356 6.606 1.00 0.00 H -HETATM 1986 H2 HOH A 662 34.699 24.557 6.886 1.00 0.00 H -HETATM 1987 O HOH A 663 19.789 42.639 9.762 1.00 0.00 O -HETATM 1988 H1 HOH A 663 19.425 43.377 9.272 1.00 0.00 H -HETATM 1989 H2 HOH A 663 19.173 41.923 9.614 1.00 0.00 H -HETATM 1990 O HOH A 664 41.258 30.412 1.062 1.00 0.00 O -HETATM 1991 H1 HOH A 664 41.181 29.458 1.078 1.00 0.00 H -HETATM 1992 H2 HOH A 664 40.506 30.707 0.553 1.00 0.00 H -HETATM 1993 O HOH A 665 14.100 23.114 1.638 1.00 0.00 O -HETATM 1994 H1 HOH A 665 14.346 23.584 0.841 1.00 0.00 H -HETATM 1995 H2 HOH A 665 13.245 23.471 1.874 1.00 0.00 H -HETATM 1996 O HOH A 666 48.735 33.295 11.400 1.00 0.00 O -HETATM 1997 H1 HOH A 666 47.813 33.438 11.185 1.00 0.00 H -HETATM 1998 H2 HOH A 666 48.762 33.290 12.355 1.00 0.00 H -HETATM 1999 O HOH A 667 34.142 45.470 21.182 1.00 0.00 O -HETATM 2000 H1 HOH A 667 33.474 44.989 21.673 1.00 0.00 H -HETATM 2001 H2 HOH A 667 34.508 44.826 20.579 1.00 0.00 H -HETATM 2002 O HOH A 668 49.395 13.527 13.754 1.00 0.00 O -HETATM 2003 H1 HOH A 668 48.604 13.581 14.291 1.00 0.00 H -HETATM 2004 H2 HOH A 668 50.000 12.996 14.267 1.00 0.00 H -HETATM 2005 O HOH A 669 4.646 42.040 30.148 1.00 0.00 O -HETATM 2006 H1 HOH A 669 4.424 41.170 30.479 1.00 0.00 H -HETATM 2007 H2 HOH A 669 5.236 42.406 30.805 1.00 0.00 H -HETATM 2008 O HOH A 670 42.249 41.283 10.648 1.00 0.00 O -HETATM 2009 H1 HOH A 670 42.066 42.061 10.122 1.00 0.00 H -HETATM 2010 H2 HOH A 670 42.874 40.782 10.128 1.00 0.00 H -HETATM 2011 O HOH A 671 10.918 47.742 25.071 1.00 0.00 O -HETATM 2012 H1 HOH A 671 11.644 47.118 25.082 1.00 0.00 H -HETATM 2013 H2 HOH A 671 10.305 47.387 24.430 1.00 0.00 H -HETATM 2014 O HOH A 672 14.830 31.879 14.002 1.00 0.00 O -HETATM 2015 H1 HOH A 672 14.247 32.323 13.385 1.00 0.00 H -HETATM 2016 H2 HOH A 672 15.707 32.017 13.648 1.00 0.00 H -HETATM 2017 O HOH A 673 36.408 43.215 14.447 1.00 0.00 O -HETATM 2018 H1 HOH A 673 36.228 44.155 14.407 1.00 0.00 H -HETATM 2019 H2 HOH A 673 36.074 42.942 15.300 1.00 0.00 H -HETATM 2020 O HOH A 674 11.124 7.801 14.731 1.00 0.00 O -HETATM 2021 H1 HOH A 674 10.581 7.221 15.266 1.00 0.00 H -HETATM 2022 H2 HOH A 674 10.566 8.555 14.548 1.00 0.00 H -HETATM 2023 O HOH A 675 3.642 8.864 46.911 1.00 0.00 O -HETATM 2024 H1 HOH A 675 3.802 9.725 46.525 1.00 0.00 H -HETATM 2025 H2 HOH A 675 4.141 8.259 46.365 1.00 0.00 H -HETATM 2026 O HOH A 676 29.457 37.642 0.515 1.00 0.00 O -HETATM 2027 H1 HOH A 676 30.227 37.504 1.068 1.00 0.00 H -HETATM 2028 H2 HOH A 676 28.754 37.847 1.128 1.00 0.00 H -HETATM 2029 O HOH A 677 36.426 2.248 1.135 1.00 0.00 O -HETATM 2030 H1 HOH A 677 36.324 2.987 1.735 1.00 0.00 H -HETATM 2031 H2 HOH A 677 36.363 2.634 0.264 1.00 0.00 H -HETATM 2032 O HOH A 678 12.113 29.214 45.641 1.00 0.00 O -HETATM 2033 H1 HOH A 678 11.274 29.624 45.430 1.00 0.00 H -HETATM 2034 H2 HOH A 678 11.885 28.458 46.178 1.00 0.00 H -HETATM 2035 O HOH A 679 33.435 17.217 47.799 1.00 0.00 O -HETATM 2036 H1 HOH A 679 32.995 16.443 48.152 1.00 0.00 H -HETATM 2037 H2 HOH A 679 34.163 17.374 48.397 1.00 0.00 H -HETATM 2038 O HOH A 680 40.136 47.789 19.151 1.00 0.00 O -HETATM 2039 H1 HOH A 680 40.572 47.071 18.691 1.00 0.00 H -HETATM 2040 H2 HOH A 680 40.842 48.258 19.592 1.00 0.00 H -HETATM 2041 O HOH A 681 35.510 1.256 17.497 1.00 0.00 O -HETATM 2042 H1 HOH A 681 35.673 2.146 17.810 1.00 0.00 H -HETATM 2043 H2 HOH A 681 34.760 1.339 16.911 1.00 0.00 H -HETATM 2044 O HOH A 682 12.129 46.367 20.203 1.00 0.00 O -HETATM 2045 H1 HOH A 682 12.668 45.583 20.100 1.00 0.00 H -HETATM 2046 H2 HOH A 682 11.368 46.074 20.701 1.00 0.00 H -HETATM 2047 O HOH A 683 17.849 41.719 28.580 1.00 0.00 O -HETATM 2048 H1 HOH A 683 17.149 41.542 29.209 1.00 0.00 H -HETATM 2049 H2 HOH A 683 18.609 41.257 28.928 1.00 0.00 H -HETATM 2050 O HOH A 684 45.785 2.292 14.024 1.00 0.00 O -HETATM 2051 H1 HOH A 684 45.894 2.895 14.760 1.00 0.00 H -HETATM 2052 H2 HOH A 684 45.506 1.471 14.425 1.00 0.00 H -HETATM 2053 O HOH A 685 44.260 30.365 17.182 1.00 0.00 O -HETATM 2054 H1 HOH A 685 43.406 30.446 17.607 1.00 0.00 H -HETATM 2055 H2 HOH A 685 44.868 30.180 17.896 1.00 0.00 H -HETATM 2056 O HOH A 686 2.593 37.561 14.972 1.00 0.00 O -HETATM 2057 H1 HOH A 686 2.494 37.608 14.021 1.00 0.00 H -HETATM 2058 H2 HOH A 686 3.477 37.227 15.107 1.00 0.00 H -HETATM 2059 O HOH A 687 13.298 49.057 36.507 1.00 0.00 O -HETATM 2060 H1 HOH A 687 13.999 48.984 35.860 1.00 0.00 H -HETATM 2061 H2 HOH A 687 12.674 48.375 36.264 1.00 0.00 H -HETATM 2062 O HOH A 688 39.340 28.871 29.028 1.00 0.00 O -HETATM 2063 H1 HOH A 688 39.473 28.233 28.327 1.00 0.00 H -HETATM 2064 H2 HOH A 688 40.162 28.871 29.515 1.00 0.00 H -HETATM 2065 O HOH A 689 5.437 20.777 43.524 1.00 0.00 O -HETATM 2066 H1 HOH A 689 4.544 21.020 43.282 1.00 0.00 H -HETATM 2067 H2 HOH A 689 5.974 21.066 42.789 1.00 0.00 H -HETATM 2068 O HOH A 690 21.134 40.858 39.231 1.00 0.00 O -HETATM 2069 H1 HOH A 690 22.083 40.980 39.186 1.00 0.00 H -HETATM 2070 H2 HOH A 690 20.920 40.344 38.455 1.00 0.00 H -HETATM 2071 O HOH A 691 28.054 33.032 32.575 1.00 0.00 O -HETATM 2072 H1 HOH A 691 27.871 33.968 32.493 1.00 0.00 H -HETATM 2073 H2 HOH A 691 28.802 32.881 31.999 1.00 0.00 H -HETATM 2074 O HOH A 692 20.746 29.309 37.555 1.00 0.00 O -HETATM 2075 H1 HOH A 692 21.374 29.765 38.115 1.00 0.00 H -HETATM 2076 H2 HOH A 692 19.894 29.658 37.812 1.00 0.00 H -HETATM 2077 O HOH A 693 22.164 26.905 -0.023 1.00 0.00 O -HETATM 2078 H1 HOH A 693 22.214 26.092 0.481 1.00 0.00 H -HETATM 2079 H2 HOH A 693 22.882 27.440 0.311 1.00 0.00 H -HETATM 2080 O HOH A 694 1.390 1.849 21.138 1.00 0.00 O -HETATM 2081 H1 HOH A 694 2.310 1.925 21.394 1.00 0.00 H -HETATM 2082 H2 HOH A 694 1.203 2.658 20.666 1.00 0.00 H -HETATM 2083 O HOH A 695 8.995 15.955 1.329 1.00 0.00 O -HETATM 2084 H1 HOH A 695 8.206 16.224 1.799 1.00 0.00 H -HETATM 2085 H2 HOH A 695 9.471 16.768 1.170 1.00 0.00 H -HETATM 2086 O HOH A 696 45.806 23.015 6.976 1.00 0.00 O -HETATM 2087 H1 HOH A 696 45.235 23.450 6.342 1.00 0.00 H -HETATM 2088 H2 HOH A 696 45.212 22.526 7.541 1.00 0.00 H -HETATM 2089 O HOH A 697 48.670 2.953 0.673 1.00 0.00 O -HETATM 2090 H1 HOH A 697 47.968 2.824 0.036 1.00 0.00 H -HETATM 2091 H2 HOH A 697 49.041 3.806 0.455 1.00 0.00 H -HETATM 2092 O HOH A 698 44.944 37.743 46.113 1.00 0.00 O -HETATM 2093 H1 HOH A 698 44.381 36.983 46.260 1.00 0.00 H -HETATM 2094 H2 HOH A 698 45.475 37.808 46.904 1.00 0.00 H -HETATM 2095 O HOH A 699 12.933 37.517 46.487 1.00 0.00 O -HETATM 2096 H1 HOH A 699 12.997 38.367 46.052 1.00 0.00 H -HETATM 2097 H2 HOH A 699 12.866 37.726 47.417 1.00 0.00 H -HETATM 2098 O HOH A 700 5.759 9.682 12.948 1.00 0.00 O -HETATM 2099 H1 HOH A 700 5.645 8.740 12.819 1.00 0.00 H -HETATM 2100 H2 HOH A 700 5.029 10.080 12.477 1.00 0.00 H -HETATM 2101 O HOH A 701 39.652 7.766 7.707 1.00 0.00 O -HETATM 2102 H1 HOH A 701 40.297 7.447 7.075 1.00 0.00 H -HETATM 2103 H2 HOH A 701 38.814 7.441 7.382 1.00 0.00 H -HETATM 2104 O HOH A 702 39.882 8.929 20.645 1.00 0.00 O -HETATM 2105 H1 HOH A 702 40.451 9.698 20.643 1.00 0.00 H -HETATM 2106 H2 HOH A 702 39.332 9.033 19.871 1.00 0.00 H -HETATM 2107 O HOH A 703 39.042 48.120 30.826 1.00 0.00 O -HETATM 2108 H1 HOH A 703 39.528 47.462 31.324 1.00 0.00 H -HETATM 2109 H2 HOH A 703 39.689 48.506 30.239 1.00 0.00 H -HETATM 2110 O HOH A 704 44.162 29.503 14.244 1.00 0.00 O -HETATM 2111 H1 HOH A 704 43.396 28.946 14.105 1.00 0.00 H -HETATM 2112 H2 HOH A 704 44.341 29.437 15.180 1.00 0.00 H -HETATM 2113 O HOH A 705 31.796 2.870 11.342 1.00 0.00 O -HETATM 2114 H1 HOH A 705 31.765 1.914 11.321 1.00 0.00 H -HETATM 2115 H2 HOH A 705 31.310 3.111 12.128 1.00 0.00 H -HETATM 2116 O HOH A 706 9.025 43.826 25.656 1.00 0.00 O -HETATM 2117 H1 HOH A 706 9.229 43.897 26.589 1.00 0.00 H -HETATM 2118 H2 HOH A 706 8.389 44.520 25.494 1.00 0.00 H -HETATM 2119 O HOH A 707 49.995 32.335 45.900 1.00 0.00 O -HETATM 2120 H1 HOH A 707 49.798 33.247 46.114 1.00 0.00 H -HETATM 2121 H2 HOH A 707 49.765 31.847 46.689 1.00 0.00 H -HETATM 2122 O HOH A 708 31.609 36.653 45.847 1.00 0.00 O -HETATM 2123 H1 HOH A 708 31.496 36.576 46.795 1.00 0.00 H -HETATM 2124 H2 HOH A 708 30.999 37.342 45.588 1.00 0.00 H -HETATM 2125 O HOH A 709 49.993 37.560 44.753 1.00 0.00 O -HETATM 2126 H1 HOH A 709 49.623 37.816 45.598 1.00 0.00 H -HETATM 2127 H2 HOH A 709 49.802 36.627 44.679 1.00 0.00 H -HETATM 2128 O HOH A 710 48.477 23.282 29.410 1.00 0.00 O -HETATM 2129 H1 HOH A 710 48.121 23.246 28.522 1.00 0.00 H -HETATM 2130 H2 HOH A 710 48.112 22.516 29.848 1.00 0.00 H -HETATM 2131 O HOH A 711 19.313 33.898 13.779 1.00 0.00 O -HETATM 2132 H1 HOH A 711 19.940 34.500 14.181 1.00 0.00 H -HETATM 2133 H2 HOH A 711 18.628 34.463 13.426 1.00 0.00 H -HETATM 2134 O HOH A 712 0.916 28.309 27.775 1.00 0.00 O -HETATM 2135 H1 HOH A 712 0.195 28.585 27.209 1.00 0.00 H -HETATM 2136 H2 HOH A 712 1.699 28.663 27.358 1.00 0.00 H -HETATM 2137 O HOH A 713 46.073 0.270 45.689 1.00 0.00 O -HETATM 2138 H1 HOH A 713 46.796 0.140 45.075 1.00 0.00 H -HETATM 2139 H2 HOH A 713 46.491 0.341 46.545 1.00 0.00 H -HETATM 2140 O HOH A 714 33.502 16.407 34.473 1.00 0.00 O -HETATM 2141 H1 HOH A 714 32.762 16.998 34.336 1.00 0.00 H -HETATM 2142 H2 HOH A 714 33.111 15.608 34.824 1.00 0.00 H -HETATM 2143 O HOH A 715 37.744 48.653 19.725 1.00 0.00 O -HETATM 2144 H1 HOH A 715 37.757 47.704 19.851 1.00 0.00 H -HETATM 2145 H2 HOH A 715 37.379 48.776 18.851 1.00 0.00 H -HETATM 2146 O HOH A 716 43.778 26.954 8.389 1.00 0.00 O -HETATM 2147 H1 HOH A 716 43.308 26.270 8.867 1.00 0.00 H -HETATM 2148 H2 HOH A 716 44.389 27.318 9.027 1.00 0.00 H -HETATM 2149 O HOH A 717 14.459 15.926 17.768 1.00 0.00 O -HETATM 2150 H1 HOH A 717 13.685 16.233 17.294 1.00 0.00 H -HETATM 2151 H2 HOH A 717 15.186 16.408 17.379 1.00 0.00 H -HETATM 2152 O HOH A 718 41.233 4.813 37.109 1.00 0.00 O -HETATM 2153 H1 HOH A 718 41.053 5.561 36.540 1.00 0.00 H -HETATM 2154 H2 HOH A 718 42.086 4.491 36.823 1.00 0.00 H -HETATM 2155 O HOH A 719 8.999 41.126 44.282 1.00 0.00 O -HETATM 2156 H1 HOH A 719 9.135 41.846 44.897 1.00 0.00 H -HETATM 2157 H2 HOH A 719 8.255 40.643 44.635 1.00 0.00 H -HETATM 2158 O HOH A 720 48.749 41.768 39.496 1.00 0.00 O -HETATM 2159 H1 HOH A 720 48.447 41.723 40.403 1.00 0.00 H -HETATM 2160 H2 HOH A 720 48.016 41.437 38.981 1.00 0.00 H -HETATM 2161 O HOH A 721 27.472 47.130 46.836 1.00 0.00 O -HETATM 2162 H1 HOH A 721 27.389 46.873 47.755 1.00 0.00 H -HETATM 2163 H2 HOH A 721 27.625 46.311 46.369 1.00 0.00 H -HETATM 2164 O HOH A 722 17.579 14.773 32.164 1.00 0.00 O -HETATM 2165 H1 HOH A 722 18.198 15.151 32.790 1.00 0.00 H -HETATM 2166 H2 HOH A 722 17.338 15.501 31.594 1.00 0.00 H -HETATM 2167 O HOH A 723 41.820 4.168 45.855 1.00 0.00 O -HETATM 2168 H1 HOH A 723 41.878 4.123 46.809 1.00 0.00 H -HETATM 2169 H2 HOH A 723 41.965 5.090 45.647 1.00 0.00 H -HETATM 2170 O HOH A 724 20.008 26.275 34.315 1.00 0.00 O -HETATM 2171 H1 HOH A 724 20.760 26.061 34.867 1.00 0.00 H -HETATM 2172 H2 HOH A 724 20.207 27.139 33.959 1.00 0.00 H -HETATM 2173 O HOH A 725 18.305 11.773 32.788 1.00 0.00 O -HETATM 2174 H1 HOH A 725 18.084 11.292 33.586 1.00 0.00 H -HETATM 2175 H2 HOH A 725 19.187 12.106 32.943 1.00 0.00 H -HETATM 2176 O HOH A 726 12.355 47.687 30.524 1.00 0.00 O -HETATM 2177 H1 HOH A 726 12.415 48.450 31.100 1.00 0.00 H -HETATM 2178 H2 HOH A 726 11.782 47.966 29.812 1.00 0.00 H -HETATM 2179 O HOH A 727 17.088 5.550 3.148 1.00 0.00 O -HETATM 2180 H1 HOH A 727 16.904 6.486 3.233 1.00 0.00 H -HETATM 2181 H2 HOH A 727 17.342 5.274 4.027 1.00 0.00 H -HETATM 2182 O HOH A 728 1.148 21.615 43.500 1.00 0.00 O -HETATM 2183 H1 HOH A 728 2.051 21.742 43.210 1.00 0.00 H -HETATM 2184 H2 HOH A 728 0.702 21.238 42.743 1.00 0.00 H -HETATM 2185 O HOH A 729 4.538 13.083 46.799 1.00 0.00 O -HETATM 2186 H1 HOH A 729 3.954 12.907 46.061 1.00 0.00 H -HETATM 2187 H2 HOH A 729 4.522 12.279 47.316 1.00 0.00 H -HETATM 2188 O HOH A 730 32.061 36.172 9.879 1.00 0.00 O -HETATM 2189 H1 HOH A 730 32.704 36.761 9.484 1.00 0.00 H -HETATM 2190 H2 HOH A 730 32.309 35.302 9.573 1.00 0.00 H -HETATM 2191 O HOH A 731 38.527 36.455 13.944 1.00 0.00 O -HETATM 2192 H1 HOH A 731 39.473 36.477 13.804 1.00 0.00 H -HETATM 2193 H2 HOH A 731 38.190 37.190 13.435 1.00 0.00 H -HETATM 2194 O HOH A 732 30.308 31.432 37.421 1.00 0.00 O -HETATM 2195 H1 HOH A 732 30.323 32.287 37.853 1.00 0.00 H -HETATM 2196 H2 HOH A 732 29.439 31.083 37.605 1.00 0.00 H -HETATM 2197 O HOH A 733 41.130 31.712 35.138 1.00 0.00 O -HETATM 2198 H1 HOH A 733 41.730 31.286 35.751 1.00 0.00 H -HETATM 2199 H2 HOH A 733 41.697 32.083 34.465 1.00 0.00 H -HETATM 2200 O HOH A 734 40.599 42.231 15.884 1.00 0.00 O -HETATM 2201 H1 HOH A 734 40.236 41.346 15.839 1.00 0.00 H -HETATM 2202 H2 HOH A 734 41.218 42.202 16.611 1.00 0.00 H -HETATM 2203 O HOH A 735 41.181 9.986 34.642 1.00 0.00 O -HETATM 2204 H1 HOH A 735 41.053 9.250 35.240 1.00 0.00 H -HETATM 2205 H2 HOH A 735 42.033 10.346 34.881 1.00 0.00 H -HETATM 2206 O HOH A 736 19.262 10.420 15.110 1.00 0.00 O -HETATM 2207 H1 HOH A 736 18.321 10.593 15.072 1.00 0.00 H -HETATM 2208 H2 HOH A 736 19.634 10.953 14.410 1.00 0.00 H -HETATM 2209 O HOH A 737 3.639 7.841 49.619 1.00 0.00 O -HETATM 2210 H1 HOH A 737 3.107 8.542 49.242 1.00 0.00 H -HETATM 2211 H2 HOH A 737 3.061 7.081 49.635 1.00 0.00 H -HETATM 2212 O HOH A 738 40.257 22.642 27.615 1.00 0.00 O -HETATM 2213 H1 HOH A 738 39.933 22.054 28.298 1.00 0.00 H -HETATM 2214 H2 HOH A 738 39.878 23.492 27.828 1.00 0.00 H -HETATM 2215 O HOH A 739 44.675 40.151 31.329 1.00 0.00 O -HETATM 2216 H1 HOH A 739 44.528 40.877 30.723 1.00 0.00 H -HETATM 2217 H2 HOH A 739 45.341 39.613 30.906 1.00 0.00 H -HETATM 2218 O HOH A 740 1.095 5.808 29.999 1.00 0.00 O -HETATM 2219 H1 HOH A 740 1.880 6.300 30.244 1.00 0.00 H -HETATM 2220 H2 HOH A 740 0.367 6.359 30.281 1.00 0.00 H -HETATM 2221 O HOH A 741 25.737 11.787 32.253 1.00 0.00 O -HETATM 2222 H1 HOH A 741 25.360 12.083 31.424 1.00 0.00 H -HETATM 2223 H2 HOH A 741 26.678 11.920 32.152 1.00 0.00 H -HETATM 2224 O HOH A 742 22.313 7.993 30.512 1.00 0.00 O -HETATM 2225 H1 HOH A 742 23.077 7.447 30.701 1.00 0.00 H -HETATM 2226 H2 HOH A 742 22.155 8.475 31.322 1.00 0.00 H -HETATM 2227 O HOH A 743 37.368 27.126 40.997 1.00 0.00 O -HETATM 2228 H1 HOH A 743 37.213 27.505 40.131 1.00 0.00 H -HETATM 2229 H2 HOH A 743 36.683 27.498 41.549 1.00 0.00 H -HETATM 2230 O HOH A 744 6.312 35.029 13.696 1.00 0.00 O -HETATM 2231 H1 HOH A 744 5.676 34.390 13.372 1.00 0.00 H -HETATM 2232 H2 HOH A 744 6.191 35.031 14.643 1.00 0.00 H -HETATM 2233 O HOH A 745 8.069 11.443 24.316 1.00 0.00 O -HETATM 2234 H1 HOH A 745 7.546 10.730 24.685 1.00 0.00 H -HETATM 2235 H2 HOH A 745 8.904 11.038 24.090 1.00 0.00 H -HETATM 2236 O HOH A 746 43.433 22.032 37.973 1.00 0.00 O -HETATM 2237 H1 HOH A 746 42.798 21.337 38.146 1.00 0.00 H -HETATM 2238 H2 HOH A 746 42.929 22.717 37.537 1.00 0.00 H -HETATM 2239 O HOH A 747 8.734 8.072 34.721 1.00 0.00 O -HETATM 2240 H1 HOH A 747 8.860 8.782 34.090 1.00 0.00 H -HETATM 2241 H2 HOH A 747 9.428 7.447 34.522 1.00 0.00 H -HETATM 2242 O HOH A 748 3.587 44.151 47.569 1.00 0.00 O -HETATM 2243 H1 HOH A 748 3.093 44.805 47.074 1.00 0.00 H -HETATM 2244 H2 HOH A 748 2.920 43.620 48.000 1.00 0.00 H -HETATM 2245 O HOH A 749 42.549 24.984 22.501 1.00 0.00 O -HETATM 2246 H1 HOH A 749 41.697 24.837 22.913 1.00 0.00 H -HETATM 2247 H2 HOH A 749 43.116 24.310 22.871 1.00 0.00 H -HETATM 2248 O HOH A 750 3.746 7.573 41.349 1.00 0.00 O -HETATM 2249 H1 HOH A 750 2.799 7.703 41.306 1.00 0.00 H -HETATM 2250 H2 HOH A 750 3.863 6.851 41.964 1.00 0.00 H -HETATM 2251 O HOH A 751 42.713 33.122 46.818 1.00 0.00 O -HETATM 2252 H1 HOH A 751 43.509 33.150 47.349 1.00 0.00 H -HETATM 2253 H2 HOH A 751 42.569 34.028 46.551 1.00 0.00 H -HETATM 2254 O HOH A 752 44.296 19.826 5.417 1.00 0.00 O -HETATM 2255 H1 HOH A 752 43.853 20.639 5.660 1.00 0.00 H -HETATM 2256 H2 HOH A 752 43.624 19.306 4.979 1.00 0.00 H -HETATM 2257 O HOH A 753 39.198 1.703 4.425 1.00 0.00 O -HETATM 2258 H1 HOH A 753 39.720 1.728 5.228 1.00 0.00 H -HETATM 2259 H2 HOH A 753 38.579 2.424 4.518 1.00 0.00 H -HETATM 2260 O HOH A 754 37.647 19.930 28.224 1.00 0.00 O -HETATM 2261 H1 HOH A 754 38.250 19.374 27.731 1.00 0.00 H -HETATM 2262 H2 HOH A 754 37.103 20.347 27.558 1.00 0.00 H -HETATM 2263 O HOH A 755 24.846 6.093 15.324 1.00 0.00 O -HETATM 2264 H1 HOH A 755 24.338 5.350 15.650 1.00 0.00 H -HETATM 2265 H2 HOH A 755 25.688 6.024 15.769 1.00 0.00 H -HETATM 2266 O HOH A 756 21.785 9.006 39.563 1.00 0.00 O -HETATM 2267 H1 HOH A 756 22.397 8.626 38.932 1.00 0.00 H -HETATM 2268 H2 HOH A 756 20.920 8.769 39.233 1.00 0.00 H -HETATM 2269 O HOH A 757 3.785 34.422 16.587 1.00 0.00 O -HETATM 2270 H1 HOH A 757 3.163 34.072 15.948 1.00 0.00 H -HETATM 2271 H2 HOH A 757 4.618 34.011 16.362 1.00 0.00 H -HETATM 2272 O HOH A 758 23.242 28.769 43.391 1.00 0.00 O -HETATM 2273 H1 HOH A 758 22.861 28.756 44.269 1.00 0.00 H -HETATM 2274 H2 HOH A 758 23.233 29.690 43.137 1.00 0.00 H -HETATM 2275 O HOH A 759 14.099 15.526 6.194 1.00 0.00 O -HETATM 2276 H1 HOH A 759 15.000 15.457 6.512 1.00 0.00 H -HETATM 2277 H2 HOH A 759 13.854 14.632 5.966 1.00 0.00 H -HETATM 2278 O HOH A 760 7.070 26.881 10.724 1.00 0.00 O -HETATM 2279 H1 HOH A 760 7.067 27.126 9.798 1.00 0.00 H -HETATM 2280 H2 HOH A 760 7.882 26.392 10.842 1.00 0.00 H -HETATM 2281 O HOH A 761 29.994 22.484 46.453 1.00 0.00 O -HETATM 2282 H1 HOH A 761 30.185 23.377 46.741 1.00 0.00 H -HETATM 2283 H2 HOH A 761 30.068 21.954 47.245 1.00 0.00 H -HETATM 2284 O HOH A 762 14.774 11.032 0.627 1.00 0.00 O -HETATM 2285 H1 HOH A 762 15.688 11.271 0.475 1.00 0.00 H -HETATM 2286 H2 HOH A 762 14.647 10.230 0.124 1.00 0.00 H -HETATM 2287 O HOH A 763 22.597 6.120 34.268 1.00 0.00 O -HETATM 2288 H1 HOH A 763 21.990 5.936 34.986 1.00 0.00 H -HETATM 2289 H2 HOH A 763 23.464 6.059 34.664 1.00 0.00 H -HETATM 2290 O HOH A 764 39.941 28.839 40.629 1.00 0.00 O -HETATM 2291 H1 HOH A 764 39.999 28.743 41.579 1.00 0.00 H -HETATM 2292 H2 HOH A 764 39.624 29.729 40.494 1.00 0.00 H -HETATM 2293 O HOH A 765 35.552 39.265 46.701 1.00 0.00 O -HETATM 2294 H1 HOH A 765 34.769 39.454 47.218 1.00 0.00 H -HETATM 2295 H2 HOH A 765 35.984 38.554 47.169 1.00 0.00 H -HETATM 2296 O HOH A 766 20.728 39.373 31.026 1.00 0.00 O -HETATM 2297 H1 HOH A 766 20.048 39.977 30.727 1.00 0.00 H -HETATM 2298 H2 HOH A 766 21.489 39.581 30.487 1.00 0.00 H -HETATM 2299 O HOH A 767 6.891 2.215 36.256 1.00 0.00 O -HETATM 2300 H1 HOH A 767 6.018 1.873 36.451 1.00 0.00 H -HETATM 2301 H2 HOH A 767 6.926 3.057 36.704 1.00 0.00 H -HETATM 2302 O HOH A 768 38.639 18.167 31.458 1.00 0.00 O -HETATM 2303 H1 HOH A 768 38.651 17.546 32.187 1.00 0.00 H -HETATM 2304 H2 HOH A 768 39.290 17.830 30.844 1.00 0.00 H -HETATM 2305 O HOH A 769 20.167 23.398 32.250 1.00 0.00 O -HETATM 2306 H1 HOH A 769 20.022 22.914 33.064 1.00 0.00 H -HETATM 2307 H2 HOH A 769 20.654 22.793 31.693 1.00 0.00 H -HETATM 2308 O HOH A 770 31.153 16.124 22.638 1.00 0.00 O -HETATM 2309 H1 HOH A 770 32.050 16.180 22.309 1.00 0.00 H -HETATM 2310 H2 HOH A 770 31.104 16.791 23.320 1.00 0.00 H -HETATM 2311 O HOH A 771 28.195 19.364 10.687 1.00 0.00 O -HETATM 2312 H1 HOH A 771 27.311 19.002 10.624 1.00 0.00 H -HETATM 2313 H2 HOH A 771 28.772 18.621 10.524 1.00 0.00 H -HETATM 2314 O HOH A 772 31.712 40.095 40.571 1.00 0.00 O -HETATM 2315 H1 HOH A 772 32.197 40.167 41.393 1.00 0.00 H -HETATM 2316 H2 HOH A 772 31.290 39.239 40.613 1.00 0.00 H -HETATM 2317 O HOH A 773 24.176 4.257 39.791 1.00 0.00 O -HETATM 2318 H1 HOH A 773 24.589 3.707 40.457 1.00 0.00 H -HETATM 2319 H2 HOH A 773 23.507 4.749 40.264 1.00 0.00 H -HETATM 2320 O HOH A 774 49.291 37.439 18.696 1.00 0.00 O -HETATM 2321 H1 HOH A 774 48.578 37.843 19.190 1.00 0.00 H -HETATM 2322 H2 HOH A 774 49.080 36.507 18.686 1.00 0.00 H -HETATM 2323 O HOH A 775 25.648 7.985 2.159 1.00 0.00 O -HETATM 2324 H1 HOH A 775 25.148 7.251 1.799 1.00 0.00 H -HETATM 2325 H2 HOH A 775 25.651 8.639 1.463 1.00 0.00 H -HETATM 2326 O HOH A 776 48.633 47.040 49.497 1.00 0.00 O -HETATM 2327 H1 HOH A 776 48.026 47.462 48.888 1.00 0.00 H -HETATM 2328 H2 HOH A 776 48.692 46.137 49.192 1.00 0.00 H -HETATM 2329 O HOH A 777 10.287 26.298 44.804 1.00 0.00 O -HETATM 2330 H1 HOH A 777 11.053 26.864 44.708 1.00 0.00 H -HETATM 2331 H2 HOH A 777 9.563 26.808 44.444 1.00 0.00 H -HETATM 2332 O HOH A 778 24.342 7.056 27.777 1.00 0.00 O -HETATM 2333 H1 HOH A 778 24.951 6.702 27.128 1.00 0.00 H -HETATM 2334 H2 HOH A 778 23.511 6.623 27.590 1.00 0.00 H -HETATM 2335 O HOH A 779 38.086 25.075 46.092 1.00 0.00 O -HETATM 2336 H1 HOH A 779 37.895 25.681 46.809 1.00 0.00 H -HETATM 2337 H2 HOH A 779 37.689 25.478 45.322 1.00 0.00 H -HETATM 2338 O HOH A 780 14.670 25.725 18.637 1.00 0.00 O -HETATM 2339 H1 HOH A 780 14.660 26.394 17.952 1.00 0.00 H -HETATM 2340 H2 HOH A 780 15.403 25.157 18.409 1.00 0.00 H -HETATM 2341 O HOH A 781 7.746 36.226 42.015 1.00 0.00 O -HETATM 2342 H1 HOH A 781 8.013 36.177 41.097 1.00 0.00 H -HETATM 2343 H2 HOH A 781 7.696 37.162 42.202 1.00 0.00 H -HETATM 2344 O HOH A 782 30.020 36.058 20.388 1.00 0.00 O -HETATM 2345 H1 HOH A 782 30.303 36.787 19.836 1.00 0.00 H -HETATM 2346 H2 HOH A 782 30.812 35.775 20.841 1.00 0.00 H -HETATM 2347 O HOH A 783 49.482 35.565 14.362 1.00 0.00 O -HETATM 2348 H1 HOH A 783 48.666 35.545 14.861 1.00 0.00 H -HETATM 2349 H2 HOH A 783 50.000 34.844 14.717 1.00 0.00 H -HETATM 2350 O HOH A 784 24.885 30.962 25.217 1.00 0.00 O -HETATM 2351 H1 HOH A 784 24.459 31.227 26.032 1.00 0.00 H -HETATM 2352 H2 HOH A 784 25.488 30.268 25.474 1.00 0.00 H -HETATM 2353 O HOH A 785 44.056 19.123 20.445 1.00 0.00 O -HETATM 2354 H1 HOH A 785 44.269 19.965 20.041 1.00 0.00 H -HETATM 2355 H2 HOH A 785 44.162 19.272 21.383 1.00 0.00 H -HETATM 2356 O HOH A 786 3.635 19.810 30.958 1.00 0.00 O -HETATM 2357 H1 HOH A 786 4.078 19.157 31.500 1.00 0.00 H -HETATM 2358 H2 HOH A 786 2.825 19.385 30.682 1.00 0.00 H -HETATM 2359 O HOH A 787 42.030 49.021 9.716 1.00 0.00 O -HETATM 2360 H1 HOH A 787 41.244 49.512 9.477 1.00 0.00 H -HETATM 2361 H2 HOH A 787 42.755 49.600 9.488 1.00 0.00 H -HETATM 2362 O HOH A 788 42.792 20.505 25.915 1.00 0.00 O -HETATM 2363 H1 HOH A 788 41.954 20.135 25.636 1.00 0.00 H -HETATM 2364 H2 HOH A 788 42.673 21.451 25.847 1.00 0.00 H -HETATM 2365 O HOH A 789 1.698 37.965 18.026 1.00 0.00 O -HETATM 2366 H1 HOH A 789 1.125 37.627 17.338 1.00 0.00 H -HETATM 2367 H2 HOH A 789 1.959 38.831 17.719 1.00 0.00 H -HETATM 2368 O HOH A 790 19.801 45.575 5.682 1.00 0.00 O -HETATM 2369 H1 HOH A 790 19.263 46.315 5.964 1.00 0.00 H -HETATM 2370 H2 HOH A 790 19.443 44.823 6.151 1.00 0.00 H -HETATM 2371 O HOH A 791 10.954 13.451 12.536 1.00 0.00 O -HETATM 2372 H1 HOH A 791 10.414 14.132 12.938 1.00 0.00 H -HETATM 2373 H2 HOH A 791 10.379 12.691 12.473 1.00 0.00 H -HETATM 2374 O HOH A 792 32.430 17.781 44.103 1.00 0.00 O -HETATM 2375 H1 HOH A 792 31.671 17.325 44.467 1.00 0.00 H -HETATM 2376 H2 HOH A 792 32.060 18.515 43.615 1.00 0.00 H -HETATM 2377 O HOH A 793 19.077 37.941 11.675 1.00 0.00 O -HETATM 2378 H1 HOH A 793 20.016 38.106 11.588 1.00 0.00 H -HETATM 2379 H2 HOH A 793 18.746 38.685 12.173 1.00 0.00 H -HETATM 2380 O HOH A 794 6.145 9.037 43.707 1.00 0.00 O -HETATM 2381 H1 HOH A 794 6.933 9.384 44.126 1.00 0.00 H -HETATM 2382 H2 HOH A 794 6.106 8.124 43.985 1.00 0.00 H -HETATM 2383 O HOH A 795 7.862 46.917 3.159 1.00 0.00 O -HETATM 2384 H1 HOH A 795 7.584 47.651 3.708 1.00 0.00 H -HETATM 2385 H2 HOH A 795 7.047 46.511 2.870 1.00 0.00 H -HETATM 2386 O HOH A 796 25.993 3.899 17.079 1.00 0.00 O -HETATM 2387 H1 HOH A 796 25.214 3.508 17.475 1.00 0.00 H -HETATM 2388 H2 HOH A 796 26.565 4.101 17.818 1.00 0.00 H -HETATM 2389 O HOH A 797 21.937 17.340 31.384 1.00 0.00 O -HETATM 2390 H1 HOH A 797 22.461 17.643 32.126 1.00 0.00 H -HETATM 2391 H2 HOH A 797 21.046 17.617 31.588 1.00 0.00 H -HETATM 2392 O HOH A 798 34.981 35.106 3.891 1.00 0.00 O -HETATM 2393 H1 HOH A 798 34.783 34.312 3.396 1.00 0.00 H -HETATM 2394 H2 HOH A 798 34.724 35.822 3.313 1.00 0.00 H -HETATM 2395 O HOH A 799 46.967 32.764 42.668 1.00 0.00 O -HETATM 2396 H1 HOH A 799 46.752 32.303 41.857 1.00 0.00 H -HETATM 2397 H2 HOH A 799 46.270 33.409 42.771 1.00 0.00 H -HETATM 2398 O HOH A 800 39.012 13.461 7.096 1.00 0.00 O -HETATM 2399 H1 HOH A 800 38.509 12.686 6.844 1.00 0.00 H -HETATM 2400 H2 HOH A 800 39.810 13.411 6.573 1.00 0.00 H -HETATM 2401 O HOH A 801 8.203 30.704 20.373 1.00 0.00 O -HETATM 2402 H1 HOH A 801 7.859 30.020 20.948 1.00 0.00 H -HETATM 2403 H2 HOH A 801 7.495 31.342 20.305 1.00 0.00 H -HETATM 2404 O HOH A 802 46.303 38.507 8.775 1.00 0.00 O -HETATM 2405 H1 HOH A 802 46.516 39.370 9.131 1.00 0.00 H -HETATM 2406 H2 HOH A 802 45.685 38.684 8.068 1.00 0.00 H -HETATM 2407 O HOH A 803 36.402 30.233 19.257 1.00 0.00 O -HETATM 2408 H1 HOH A 803 35.497 29.956 19.402 1.00 0.00 H -HETATM 2409 H2 HOH A 803 36.929 29.603 19.744 1.00 0.00 H -HETATM 2410 O HOH A 804 12.414 43.206 3.052 1.00 0.00 O -HETATM 2411 H1 HOH A 804 13.127 42.588 3.217 1.00 0.00 H -HETATM 2412 H2 HOH A 804 12.525 43.464 2.139 1.00 0.00 H -HETATM 2413 O HOH A 805 40.054 39.016 43.847 1.00 0.00 O -HETATM 2414 H1 HOH A 805 40.785 39.138 44.454 1.00 0.00 H -HETATM 2415 H2 HOH A 805 39.513 39.795 43.962 1.00 0.00 H -HETATM 2416 O HOH A 806 39.828 43.519 28.902 1.00 0.00 O -HETATM 2417 H1 HOH A 806 40.180 44.405 28.985 1.00 0.00 H -HETATM 2418 H2 HOH A 806 38.894 43.643 28.743 1.00 0.00 H -HETATM 2419 O HOH A 807 27.807 1.027 3.088 1.00 0.00 O -HETATM 2420 H1 HOH A 807 27.855 0.170 3.513 1.00 0.00 H -HETATM 2421 H2 HOH A 807 28.665 1.144 2.684 1.00 0.00 H -HETATM 2422 O HOH A 808 20.718 27.039 26.802 1.00 0.00 O -HETATM 2423 H1 HOH A 808 21.266 27.701 26.379 1.00 0.00 H -HETATM 2424 H2 HOH A 808 21.024 26.208 26.444 1.00 0.00 H -HETATM 2425 O HOH A 809 15.864 3.982 44.207 1.00 0.00 O -HETATM 2426 H1 HOH A 809 16.666 4.250 44.656 1.00 0.00 H -HETATM 2427 H2 HOH A 809 15.227 3.855 44.907 1.00 0.00 H -HETATM 2428 O HOH A 810 7.489 26.389 48.726 1.00 0.00 O -HETATM 2429 H1 HOH A 810 7.305 26.814 49.564 1.00 0.00 H -HETATM 2430 H2 HOH A 810 7.331 25.461 48.885 1.00 0.00 H -HETATM 2431 O HOH A 811 38.241 14.369 23.454 1.00 0.00 O -HETATM 2432 H1 HOH A 811 38.852 13.886 22.898 1.00 0.00 H -HETATM 2433 H2 HOH A 811 38.199 15.241 23.065 1.00 0.00 H -HETATM 2434 O HOH A 812 28.542 38.933 21.683 1.00 0.00 O -HETATM 2435 H1 HOH A 812 28.048 39.060 22.493 1.00 0.00 H -HETATM 2436 H2 HOH A 812 29.316 39.485 21.782 1.00 0.00 H -HETATM 2437 O HOH A 813 44.943 18.926 0.212 1.00 0.00 O -HETATM 2438 H1 HOH A 813 44.739 19.857 0.297 1.00 0.00 H -HETATM 2439 H2 HOH A 813 45.644 18.773 0.843 1.00 0.00 H -HETATM 2440 O HOH A 814 11.270 40.986 6.911 1.00 0.00 O -HETATM 2441 H1 HOH A 814 11.969 40.990 7.565 1.00 0.00 H -HETATM 2442 H2 HOH A 814 10.624 41.605 7.244 1.00 0.00 H -HETATM 2443 O HOH A 815 0.590 15.218 25.155 1.00 0.00 O -HETATM 2444 H1 HOH A 815 0.586 14.633 24.397 1.00 0.00 H -HETATM 2445 H2 HOH A 815 1.053 15.998 24.856 1.00 0.00 H -HETATM 2446 O HOH A 816 44.299 5.399 25.542 1.00 0.00 O -HETATM 2447 H1 HOH A 816 45.187 5.244 25.219 1.00 0.00 H -HETATM 2448 H2 HOH A 816 43.764 4.738 25.105 1.00 0.00 H -HETATM 2449 O HOH A 817 46.748 11.887 23.908 1.00 0.00 O -HETATM 2450 H1 HOH A 817 46.952 12.381 23.113 1.00 0.00 H -HETATM 2451 H2 HOH A 817 46.835 10.971 23.652 1.00 0.00 H -HETATM 2452 O HOH A 818 20.090 11.905 39.445 1.00 0.00 O -HETATM 2453 H1 HOH A 818 19.747 12.290 40.252 1.00 0.00 H -HETATM 2454 H2 HOH A 818 20.958 12.292 39.343 1.00 0.00 H -HETATM 2455 O HOH A 819 9.652 29.609 18.326 1.00 0.00 O -HETATM 2456 H1 HOH A 819 10.596 29.760 18.373 1.00 0.00 H -HETATM 2457 H2 HOH A 819 9.458 29.055 19.081 1.00 0.00 H -HETATM 2458 O HOH A 820 26.957 23.795 6.142 1.00 0.00 O -HETATM 2459 H1 HOH A 820 27.462 24.608 6.167 1.00 0.00 H -HETATM 2460 H2 HOH A 820 27.249 23.355 5.346 1.00 0.00 H -HETATM 2461 O HOH A 821 40.657 16.881 14.991 1.00 0.00 O -HETATM 2462 H1 HOH A 821 40.884 16.940 15.919 1.00 0.00 H -HETATM 2463 H2 HOH A 821 41.480 16.665 14.555 1.00 0.00 H -HETATM 2464 O HOH A 822 8.205 35.544 16.937 1.00 0.00 O -HETATM 2465 H1 HOH A 822 7.375 35.973 17.143 1.00 0.00 H -HETATM 2466 H2 HOH A 822 7.974 34.630 16.783 1.00 0.00 H -HETATM 2467 O HOH A 823 0.806 11.329 33.314 1.00 0.00 O -HETATM 2468 H1 HOH A 823 1.436 10.730 32.912 1.00 0.00 H -HETATM 2469 H2 HOH A 823 0.062 11.334 32.715 1.00 0.00 H -HETATM 2470 O HOH A 824 36.996 23.151 43.647 1.00 0.00 O -HETATM 2471 H1 HOH A 824 37.465 22.405 43.271 1.00 0.00 H -HETATM 2472 H2 HOH A 824 37.549 23.906 43.454 1.00 0.00 H -HETATM 2473 O HOH A 825 23.110 26.786 39.841 1.00 0.00 O -HETATM 2474 H1 HOH A 825 23.664 26.859 39.064 1.00 0.00 H -HETATM 2475 H2 HOH A 825 23.100 27.666 40.214 1.00 0.00 H -HETATM 2476 O HOH A 826 33.749 42.420 36.860 1.00 0.00 O -HETATM 2477 H1 HOH A 826 34.705 42.383 36.867 1.00 0.00 H -HETATM 2478 H2 HOH A 826 33.491 41.865 36.126 1.00 0.00 H -HETATM 2479 O HOH A 827 19.538 22.125 40.252 1.00 0.00 O -HETATM 2480 H1 HOH A 827 19.338 22.280 41.176 1.00 0.00 H -HETATM 2481 H2 HOH A 827 20.470 22.316 40.171 1.00 0.00 H -HETATM 2482 O HOH A 828 31.324 46.078 14.973 1.00 0.00 O -HETATM 2483 H1 HOH A 828 31.362 46.846 15.542 1.00 0.00 H -HETATM 2484 H2 HOH A 828 31.824 46.327 14.198 1.00 0.00 H -HETATM 2485 O HOH A 829 47.618 15.425 11.801 1.00 0.00 O -HETATM 2486 H1 HOH A 829 48.503 15.075 11.902 1.00 0.00 H -HETATM 2487 H2 HOH A 829 47.402 15.789 12.657 1.00 0.00 H -HETATM 2488 O HOH A 830 1.306 42.810 28.641 1.00 0.00 O -HETATM 2489 H1 HOH A 830 1.841 43.602 28.593 1.00 0.00 H -HETATM 2490 H2 HOH A 830 1.842 42.186 29.127 1.00 0.00 H -HETATM 2491 O HOH A 831 44.504 14.528 23.989 1.00 0.00 O -HETATM 2492 H1 HOH A 831 45.354 14.629 24.418 1.00 0.00 H -HETATM 2493 H2 HOH A 831 43.946 15.183 24.404 1.00 0.00 H -HETATM 2494 O HOH A 832 22.472 6.670 24.711 1.00 0.00 O -HETATM 2495 H1 HOH A 832 22.831 7.212 25.414 1.00 0.00 H -HETATM 2496 H2 HOH A 832 21.548 6.569 24.932 1.00 0.00 H -HETATM 2497 O HOH A 833 48.312 18.493 36.456 1.00 0.00 O -HETATM 2498 H1 HOH A 833 49.254 18.467 36.624 1.00 0.00 H -HETATM 2499 H2 HOH A 833 48.225 18.987 35.643 1.00 0.00 H -HETATM 2500 O HOH A 834 45.938 28.285 16.488 1.00 0.00 O -HETATM 2501 H1 HOH A 834 46.051 27.464 16.008 1.00 0.00 H -HETATM 2502 H2 HOH A 834 46.624 28.272 17.154 1.00 0.00 H -HETATM 2503 O HOH A 835 6.217 44.948 30.390 1.00 0.00 O -HETATM 2504 H1 HOH A 835 5.411 44.499 30.135 1.00 0.00 H -HETATM 2505 H2 HOH A 835 6.210 44.934 31.345 1.00 0.00 H -HETATM 2506 O HOH A 836 17.963 22.725 3.997 1.00 0.00 O -HETATM 2507 H1 HOH A 836 17.237 22.161 3.727 1.00 0.00 H -HETATM 2508 H2 HOH A 836 18.679 22.495 3.408 1.00 0.00 H -HETATM 2509 O HOH A 837 45.158 18.668 34.494 1.00 0.00 O -HETATM 2510 H1 HOH A 837 45.902 18.692 33.891 1.00 0.00 H -HETATM 2511 H2 HOH A 837 44.587 17.986 34.146 1.00 0.00 H -HETATM 2512 O HOH A 838 10.259 1.629 29.640 1.00 0.00 O -HETATM 2513 H1 HOH A 838 9.585 1.711 28.965 1.00 0.00 H -HETATM 2514 H2 HOH A 838 10.977 1.169 29.210 1.00 0.00 H -HETATM 2515 O HOH A 839 36.427 21.697 34.495 1.00 0.00 O -HETATM 2516 H1 HOH A 839 36.153 21.019 33.877 1.00 0.00 H -HETATM 2517 H2 HOH A 839 36.079 22.510 34.131 1.00 0.00 H -HETATM 2518 O HOH A 840 43.233 4.973 42.939 1.00 0.00 O -HETATM 2519 H1 HOH A 840 43.845 4.307 43.252 1.00 0.00 H -HETATM 2520 H2 HOH A 840 43.502 5.775 43.383 1.00 0.00 H -HETATM 2521 O HOH A 841 46.747 9.137 14.735 1.00 0.00 O -HETATM 2522 H1 HOH A 841 45.926 9.534 14.444 1.00 0.00 H -HETATM 2523 H2 HOH A 841 46.493 8.543 15.439 1.00 0.00 H -HETATM 2524 O HOH A 842 46.824 12.292 44.166 1.00 0.00 O -HETATM 2525 H1 HOH A 842 47.407 12.219 44.922 1.00 0.00 H -HETATM 2526 H2 HOH A 842 45.987 12.572 44.532 1.00 0.00 H -HETATM 2527 O HOH A 843 9.749 22.599 6.860 1.00 0.00 O -HETATM 2528 H1 HOH A 843 9.924 23.407 7.343 1.00 0.00 H -HETATM 2529 H2 HOH A 843 9.844 22.842 5.941 1.00 0.00 H -HETATM 2530 O HOH A 844 48.084 2.213 20.654 1.00 0.00 O -HETATM 2531 H1 HOH A 844 47.839 3.138 20.634 1.00 0.00 H -HETATM 2532 H2 HOH A 844 48.718 2.115 19.946 1.00 0.00 H -HETATM 2533 O HOH A 845 20.685 11.197 34.541 1.00 0.00 O -HETATM 2534 H1 HOH A 845 21.317 10.930 35.210 1.00 0.00 H -HETATM 2535 H2 HOH A 845 21.205 11.668 33.893 1.00 0.00 H -HETATM 2536 O HOH A 846 9.962 1.878 37.010 1.00 0.00 O -HETATM 2537 H1 HOH A 846 9.618 2.611 36.500 1.00 0.00 H -HETATM 2538 H2 HOH A 846 10.739 1.594 36.532 1.00 0.00 H -HETATM 2539 O HOH A 847 2.578 26.921 46.341 1.00 0.00 O -HETATM 2540 H1 HOH A 847 2.394 26.243 46.992 1.00 0.00 H -HETATM 2541 H2 HOH A 847 2.587 27.737 46.838 1.00 0.00 H -HETATM 2542 O HOH A 848 20.485 24.161 12.334 1.00 0.00 O -HETATM 2543 H1 HOH A 848 21.328 24.566 12.129 1.00 0.00 H -HETATM 2544 H2 HOH A 848 19.863 24.586 11.746 1.00 0.00 H -HETATM 2545 O HOH A 849 17.745 8.515 24.574 1.00 0.00 O -HETATM 2546 H1 HOH A 849 16.972 8.889 24.999 1.00 0.00 H -HETATM 2547 H2 HOH A 849 17.918 7.708 25.054 1.00 0.00 H -HETATM 2548 O HOH A 850 33.574 19.614 44.778 1.00 0.00 O -HETATM 2549 H1 HOH A 850 33.934 19.653 43.892 1.00 0.00 H -HETATM 2550 H2 HOH A 850 33.622 20.514 45.098 1.00 0.00 H -HETATM 2551 O HOH A 851 40.312 33.176 40.716 1.00 0.00 O -HETATM 2552 H1 HOH A 851 40.052 32.535 41.378 1.00 0.00 H -HETATM 2553 H2 HOH A 851 41.263 33.099 40.665 1.00 0.00 H -HETATM 2554 O HOH A 852 48.923 47.609 27.240 1.00 0.00 O -HETATM 2555 H1 HOH A 852 48.792 46.826 26.704 1.00 0.00 H -HETATM 2556 H2 HOH A 852 48.130 48.126 27.109 1.00 0.00 H -HETATM 2557 O HOH A 853 24.652 16.899 20.132 1.00 0.00 O -HETATM 2558 H1 HOH A 853 25.200 16.223 19.734 1.00 0.00 H -HETATM 2559 H2 HOH A 853 24.096 17.210 19.419 1.00 0.00 H -HETATM 2560 O HOH A 854 2.622 46.693 40.304 1.00 0.00 O -HETATM 2561 H1 HOH A 854 2.908 47.371 40.916 1.00 0.00 H -HETATM 2562 H2 HOH A 854 1.749 46.448 40.605 1.00 0.00 H -HETATM 2563 O HOH A 855 48.770 19.048 26.592 1.00 0.00 O -HETATM 2564 H1 HOH A 855 49.503 18.984 25.979 1.00 0.00 H -HETATM 2565 H2 HOH A 855 48.543 18.141 26.792 1.00 0.00 H -HETATM 2566 O HOH A 856 7.424 21.267 4.658 1.00 0.00 O -HETATM 2567 H1 HOH A 856 8.087 21.862 5.009 1.00 0.00 H -HETATM 2568 H2 HOH A 856 7.910 20.481 4.415 1.00 0.00 H -HETATM 2569 O HOH A 857 47.461 45.600 15.359 1.00 0.00 O -HETATM 2570 H1 HOH A 857 46.997 46.435 15.427 1.00 0.00 H -HETATM 2571 H2 HOH A 857 48.177 45.669 15.987 1.00 0.00 H -HETATM 2572 O HOH A 858 8.743 24.275 46.904 1.00 0.00 O -HETATM 2573 H1 HOH A 858 8.371 25.129 46.683 1.00 0.00 H -HETATM 2574 H2 HOH A 858 8.212 23.647 46.418 1.00 0.00 H -HETATM 2575 O HOH A 859 48.187 0.438 12.227 1.00 0.00 O -HETATM 2576 H1 HOH A 859 47.550 1.139 12.369 1.00 0.00 H -HETATM 2577 H2 HOH A 859 48.262 0.005 13.075 1.00 0.00 H -HETATM 2578 O HOH A 860 43.778 8.042 1.615 1.00 0.00 O -HETATM 2579 H1 HOH A 860 44.410 7.608 2.188 1.00 0.00 H -HETATM 2580 H2 HOH A 860 44.080 7.847 0.730 1.00 0.00 H -HETATM 2581 O HOH A 861 18.183 17.728 28.677 1.00 0.00 O -HETATM 2582 H1 HOH A 861 18.696 16.986 28.356 1.00 0.00 H -HETATM 2583 H2 HOH A 861 18.721 18.494 28.486 1.00 0.00 H -HETATM 2584 O HOH A 862 4.658 13.353 1.444 1.00 0.00 O -HETATM 2585 H1 HOH A 862 4.265 14.201 1.653 1.00 0.00 H -HETATM 2586 H2 HOH A 862 3.944 12.842 1.068 1.00 0.00 H -HETATM 2587 O HOH A 863 3.536 4.661 49.176 1.00 0.00 O -HETATM 2588 H1 HOH A 863 3.483 3.989 48.496 1.00 0.00 H -HETATM 2589 H2 HOH A 863 3.063 4.291 49.919 1.00 0.00 H -HETATM 2590 O HOH A 864 25.686 34.602 15.081 1.00 0.00 O -HETATM 2591 H1 HOH A 864 26.511 35.088 15.070 1.00 0.00 H -HETATM 2592 H2 HOH A 864 25.013 35.271 15.188 1.00 0.00 H -HETATM 2593 O HOH A 865 34.401 43.608 27.522 1.00 0.00 O -HETATM 2594 H1 HOH A 865 35.028 43.623 28.246 1.00 0.00 H -HETATM 2595 H2 HOH A 865 33.646 44.096 27.846 1.00 0.00 H -HETATM 2596 O HOH A 866 33.795 35.334 36.106 1.00 0.00 O -HETATM 2597 H1 HOH A 866 34.387 35.456 35.364 1.00 0.00 H -HETATM 2598 H2 HOH A 866 33.717 34.386 36.200 1.00 0.00 H -HETATM 2599 O HOH A 867 48.179 48.434 30.545 1.00 0.00 O -HETATM 2600 H1 HOH A 867 47.666 49.133 30.137 1.00 0.00 H -HETATM 2601 H2 HOH A 867 48.960 48.359 30.000 1.00 0.00 H -HETATM 2602 O HOH A 868 39.733 47.065 13.868 1.00 0.00 O -HETATM 2603 H1 HOH A 868 40.562 46.589 13.812 1.00 0.00 H -HETATM 2604 H2 HOH A 868 39.712 47.409 14.759 1.00 0.00 H -HETATM 2605 O HOH A 869 24.338 8.917 35.485 1.00 0.00 O -HETATM 2606 H1 HOH A 869 25.110 9.096 36.022 1.00 0.00 H -HETATM 2607 H2 HOH A 869 23.618 9.341 35.949 1.00 0.00 H -HETATM 2608 O HOH A 870 47.145 26.330 45.585 1.00 0.00 O -HETATM 2609 H1 HOH A 870 47.061 25.666 46.269 1.00 0.00 H -HETATM 2610 H2 HOH A 870 47.795 26.943 45.922 1.00 0.00 H -HETATM 2611 O HOH A 871 25.489 42.023 25.920 1.00 0.00 O -HETATM 2612 H1 HOH A 871 25.887 41.410 25.302 1.00 0.00 H -HETATM 2613 H2 HOH A 871 25.077 42.687 25.370 1.00 0.00 H -HETATM 2614 O HOH A 872 6.296 14.202 35.748 1.00 0.00 O -HETATM 2615 H1 HOH A 872 5.808 13.579 35.209 1.00 0.00 H -HETATM 2616 H2 HOH A 872 7.060 14.431 35.222 1.00 0.00 H -HETATM 2617 O HOH A 873 21.258 14.752 4.505 1.00 0.00 O -HETATM 2618 H1 HOH A 873 22.202 14.817 4.651 1.00 0.00 H -HETATM 2619 H2 HOH A 873 21.161 14.054 3.860 1.00 0.00 H -HETATM 2620 O HOH A 874 20.905 17.581 14.608 1.00 0.00 O -HETATM 2621 H1 HOH A 874 21.430 18.381 14.560 1.00 0.00 H -HETATM 2622 H2 HOH A 874 21.539 16.886 14.772 1.00 0.00 H -HETATM 2623 O HOH A 875 43.742 2.397 7.378 1.00 0.00 O -HETATM 2624 H1 HOH A 875 43.610 1.550 6.951 1.00 0.00 H -HETATM 2625 H2 HOH A 875 43.106 2.978 6.964 1.00 0.00 H -HETATM 2626 O HOH A 876 34.999 30.040 22.085 1.00 0.00 O -HETATM 2627 H1 HOH A 876 35.539 29.300 22.362 1.00 0.00 H -HETATM 2628 H2 HOH A 876 35.447 30.809 22.433 1.00 0.00 H -HETATM 2629 O HOH A 877 42.421 27.233 44.436 1.00 0.00 O -HETATM 2630 H1 HOH A 877 42.382 27.891 43.741 1.00 0.00 H -HETATM 2631 H2 HOH A 877 42.174 26.415 44.009 1.00 0.00 H -HETATM 2632 O HOH A 878 7.368 6.179 21.370 1.00 0.00 O -HETATM 2633 H1 HOH A 878 7.095 7.089 21.484 1.00 0.00 H -HETATM 2634 H2 HOH A 878 6.552 5.684 21.331 1.00 0.00 H -HETATM 2635 O HOH A 879 49.173 35.358 29.350 1.00 0.00 O -HETATM 2636 H1 HOH A 879 48.804 34.499 29.142 1.00 0.00 H -HETATM 2637 H2 HOH A 879 48.618 35.696 30.050 1.00 0.00 H -HETATM 2638 O HOH A 880 15.959 33.070 27.095 1.00 0.00 O -HETATM 2639 H1 HOH A 880 16.196 32.150 27.212 1.00 0.00 H -HETATM 2640 H2 HOH A 880 15.032 33.112 27.326 1.00 0.00 H -HETATM 2641 O HOH A 881 28.336 45.944 36.290 1.00 0.00 O -HETATM 2642 H1 HOH A 881 27.687 45.485 36.823 1.00 0.00 H -HETATM 2643 H2 HOH A 881 29.140 45.909 36.806 1.00 0.00 H -HETATM 2644 O HOH A 882 45.536 40.543 40.496 1.00 0.00 O -HETATM 2645 H1 HOH A 882 44.763 41.091 40.355 1.00 0.00 H -HETATM 2646 H2 HOH A 882 45.522 39.916 39.775 1.00 0.00 H -HETATM 2647 O HOH A 883 3.623 8.119 37.292 1.00 0.00 O -HETATM 2648 H1 HOH A 883 3.622 7.945 36.350 1.00 0.00 H -HETATM 2649 H2 HOH A 883 3.294 9.012 37.373 1.00 0.00 H -HETATM 2650 O HOH A 884 44.864 33.349 39.300 1.00 0.00 O -HETATM 2651 H1 HOH A 884 45.270 32.727 38.695 1.00 0.00 H -HETATM 2652 H2 HOH A 884 45.336 34.168 39.157 1.00 0.00 H -HETATM 2653 O HOH A 885 42.829 43.341 44.847 1.00 0.00 O -HETATM 2654 H1 HOH A 885 42.959 43.442 45.790 1.00 0.00 H -HETATM 2655 H2 HOH A 885 42.264 42.576 44.761 1.00 0.00 H -HETATM 2656 O HOH A 886 30.521 41.470 18.726 1.00 0.00 O -HETATM 2657 H1 HOH A 886 30.074 40.671 19.006 1.00 0.00 H -HETATM 2658 H2 HOH A 886 30.610 41.989 19.523 1.00 0.00 H -HETATM 2659 O HOH A 887 38.519 16.462 19.905 1.00 0.00 O -HETATM 2660 H1 HOH A 887 39.308 16.241 19.410 1.00 0.00 H -HETATM 2661 H2 HOH A 887 37.800 16.108 19.385 1.00 0.00 H -HETATM 2662 O HOH A 888 24.894 33.533 24.652 1.00 0.00 O -HETATM 2663 H1 HOH A 888 24.113 33.629 24.107 1.00 0.00 H -HETATM 2664 H2 HOH A 888 25.461 34.256 24.391 1.00 0.00 H -HETATM 2665 O HOH A 889 27.218 30.385 19.119 1.00 0.00 O -HETATM 2666 H1 HOH A 889 26.677 29.609 19.271 1.00 0.00 H -HETATM 2667 H2 HOH A 889 26.806 30.826 18.378 1.00 0.00 H -HETATM 2668 O HOH A 890 42.941 18.302 48.968 1.00 0.00 O -HETATM 2669 H1 HOH A 890 42.357 17.825 48.377 1.00 0.00 H -HETATM 2670 H2 HOH A 890 42.937 19.199 48.639 1.00 0.00 H -HETATM 2671 O HOH A 891 8.142 18.799 33.102 1.00 0.00 O -HETATM 2672 H1 HOH A 891 8.173 18.212 32.345 1.00 0.00 H -HETATM 2673 H2 HOH A 891 9.058 18.936 33.338 1.00 0.00 H -HETATM 2674 O HOH A 892 18.334 37.835 1.819 1.00 0.00 O -HETATM 2675 H1 HOH A 892 17.721 38.480 1.465 1.00 0.00 H -HETATM 2676 H2 HOH A 892 18.087 37.012 1.401 1.00 0.00 H -HETATM 2677 O HOH A 893 40.431 31.745 13.652 1.00 0.00 O -HETATM 2678 H1 HOH A 893 40.731 32.475 14.195 1.00 0.00 H -HETATM 2679 H2 HOH A 893 39.527 31.597 13.924 1.00 0.00 H -HETATM 2680 O HOH A 894 22.062 39.697 19.618 1.00 0.00 O -HETATM 2681 H1 HOH A 894 21.110 39.661 19.524 1.00 0.00 H -HETATM 2682 H2 HOH A 894 22.349 40.309 18.942 1.00 0.00 H -HETATM 2683 O HOH A 895 47.438 1.970 9.491 1.00 0.00 O -HETATM 2684 H1 HOH A 895 47.434 2.858 9.133 1.00 0.00 H -HETATM 2685 H2 HOH A 895 46.516 1.723 9.533 1.00 0.00 H -HETATM 2686 O HOH A 896 36.207 29.676 40.318 1.00 0.00 O -HETATM 2687 H1 HOH A 896 36.550 30.433 39.842 1.00 0.00 H -HETATM 2688 H2 HOH A 896 35.258 29.766 40.263 1.00 0.00 H -HETATM 2689 O HOH A 897 5.569 17.249 43.367 1.00 0.00 O -HETATM 2690 H1 HOH A 897 4.913 17.762 42.895 1.00 0.00 H -HETATM 2691 H2 HOH A 897 6.019 17.884 43.921 1.00 0.00 H -HETATM 2692 O HOH A 898 39.996 29.403 14.394 1.00 0.00 O -HETATM 2693 H1 HOH A 898 40.566 28.764 13.966 1.00 0.00 H -HETATM 2694 H2 HOH A 898 39.446 28.885 14.978 1.00 0.00 H -HETATM 2695 O HOH A 899 47.901 18.798 30.935 1.00 0.00 O -HETATM 2696 H1 HOH A 899 48.096 19.082 30.042 1.00 0.00 H -HETATM 2697 H2 HOH A 899 48.115 17.867 30.944 1.00 0.00 H -HETATM 2698 O HOH A 900 22.874 24.632 48.579 1.00 0.00 O -HETATM 2699 H1 HOH A 900 22.813 23.911 47.951 1.00 0.00 H -HETATM 2700 H2 HOH A 900 22.229 25.269 48.279 1.00 0.00 H -HETATM 2701 O HOH A 901 16.429 11.660 18.540 1.00 0.00 O -HETATM 2702 H1 HOH A 901 15.894 12.149 17.915 1.00 0.00 H -HETATM 2703 H2 HOH A 901 17.292 11.613 18.135 1.00 0.00 H -HETATM 2704 O HOH A 902 31.629 20.321 17.198 1.00 0.00 O -HETATM 2705 H1 HOH A 902 31.596 19.981 18.092 1.00 0.00 H -HETATM 2706 H2 HOH A 902 32.538 20.199 16.927 1.00 0.00 H -HETATM 2707 O HOH A 903 8.321 7.357 31.985 1.00 0.00 O -HETATM 2708 H1 HOH A 903 8.486 6.570 32.505 1.00 0.00 H -HETATM 2709 H2 HOH A 903 7.533 7.739 32.367 1.00 0.00 H -HETATM 2710 O HOH A 904 41.778 14.892 35.181 1.00 0.00 O -HETATM 2711 H1 HOH A 904 41.139 15.590 35.036 1.00 0.00 H -HETATM 2712 H2 HOH A 904 41.938 14.903 36.123 1.00 0.00 H -HETATM 2713 O HOH A 905 30.349 43.027 7.951 1.00 0.00 O -HETATM 2714 H1 HOH A 905 29.620 42.954 7.334 1.00 0.00 H -HETATM 2715 H2 HOH A 905 30.892 43.731 7.602 1.00 0.00 H -HETATM 2716 O HOH A 906 0.831 30.870 11.346 1.00 0.00 O -HETATM 2717 H1 HOH A 906 1.370 31.458 10.817 1.00 0.00 H -HETATM 2718 H2 HOH A 906 1.432 30.186 11.636 1.00 0.00 H -HETATM 2719 O HOH A 907 38.569 46.521 3.447 1.00 0.00 O -HETATM 2720 H1 HOH A 907 39.342 46.883 3.882 1.00 0.00 H -HETATM 2721 H2 HOH A 907 38.794 45.609 3.274 1.00 0.00 H -HETATM 2722 O HOH A 908 16.141 11.172 25.952 1.00 0.00 O -HETATM 2723 H1 HOH A 908 16.418 11.275 26.862 1.00 0.00 H -HETATM 2724 H2 HOH A 908 15.188 11.233 25.981 1.00 0.00 H -HETATM 2725 O HOH A 909 21.787 2.717 32.686 1.00 0.00 O -HETATM 2726 H1 HOH A 909 21.433 3.309 33.350 1.00 0.00 H -HETATM 2727 H2 HOH A 909 21.288 1.910 32.792 1.00 0.00 H -HETATM 2728 O HOH A 910 47.133 12.210 1.151 1.00 0.00 O -HETATM 2729 H1 HOH A 910 47.672 12.593 1.843 1.00 0.00 H -HETATM 2730 H2 HOH A 910 47.187 12.834 0.429 1.00 0.00 H -HETATM 2731 O HOH A 911 14.830 21.149 19.626 1.00 0.00 O -HETATM 2732 H1 HOH A 911 15.165 21.521 20.442 1.00 0.00 H -HETATM 2733 H2 HOH A 911 13.917 21.429 19.590 1.00 0.00 H -HETATM 2734 O HOH A 912 41.488 41.004 21.819 1.00 0.00 O -HETATM 2735 H1 HOH A 912 41.782 41.899 21.652 1.00 0.00 H -HETATM 2736 H2 HOH A 912 41.636 40.871 22.753 1.00 0.00 H -HETATM 2737 O HOH A 913 11.072 12.423 2.201 1.00 0.00 O -HETATM 2738 H1 HOH A 913 11.591 12.223 2.981 1.00 0.00 H -HETATM 2739 H2 HOH A 913 10.881 11.571 1.813 1.00 0.00 H -HETATM 2740 O HOH A 914 17.301 33.297 42.042 1.00 0.00 O -HETATM 2741 H1 HOH A 914 16.715 32.735 42.548 1.00 0.00 H -HETATM 2742 H2 HOH A 914 18.168 33.138 42.412 1.00 0.00 H -HETATM 2743 O HOH A 915 14.514 44.094 6.822 1.00 0.00 O -HETATM 2744 H1 HOH A 915 15.234 44.291 6.222 1.00 0.00 H -HETATM 2745 H2 HOH A 915 14.135 43.284 6.488 1.00 0.00 H -HETATM 2746 O HOH A 916 22.414 36.701 45.538 1.00 0.00 O -HETATM 2747 H1 HOH A 916 21.758 36.497 46.205 1.00 0.00 H -HETATM 2748 H2 HOH A 916 22.279 36.044 44.857 1.00 0.00 H -HETATM 2749 O HOH A 917 47.005 19.487 8.484 1.00 0.00 O -HETATM 2750 H1 HOH A 917 46.668 19.342 9.369 1.00 0.00 H -HETATM 2751 H2 HOH A 917 47.108 18.610 8.118 1.00 0.00 H -HETATM 2752 O HOH A 918 8.408 22.176 30.091 1.00 0.00 O -HETATM 2753 H1 HOH A 918 8.673 21.465 30.675 1.00 0.00 H -HETATM 2754 H2 HOH A 918 8.803 21.957 29.249 1.00 0.00 H -HETATM 2755 O HOH A 919 14.164 42.800 24.798 1.00 0.00 O -HETATM 2756 H1 HOH A 919 13.719 42.654 25.633 1.00 0.00 H -HETATM 2757 H2 HOH A 919 14.611 41.975 24.616 1.00 0.00 H -HETATM 2758 O HOH A 920 3.619 32.692 23.510 1.00 0.00 O -HETATM 2759 H1 HOH A 920 3.469 33.415 22.901 1.00 0.00 H -HETATM 2760 H2 HOH A 920 4.440 32.299 23.221 1.00 0.00 H -HETATM 2761 O HOH A 921 48.074 5.496 16.082 1.00 0.00 O -HETATM 2762 H1 HOH A 921 47.934 6.122 16.792 1.00 0.00 H -HETATM 2763 H2 HOH A 921 48.773 4.926 16.396 1.00 0.00 H -HETATM 2764 O HOH A 922 6.490 7.879 38.519 1.00 0.00 O -HETATM 2765 H1 HOH A 922 7.020 7.696 39.296 1.00 0.00 H -HETATM 2766 H2 HOH A 922 5.750 8.387 38.847 1.00 0.00 H -HETATM 2767 O HOH A 923 8.353 37.301 32.595 1.00 0.00 O -HETATM 2768 H1 HOH A 923 8.160 36.594 33.212 1.00 0.00 H -HETATM 2769 H2 HOH A 923 9.185 37.662 32.894 1.00 0.00 H -HETATM 2770 O HOH A 924 19.118 19.033 32.489 1.00 0.00 O -HETATM 2771 H1 HOH A 924 20.021 19.228 32.739 1.00 0.00 H -HETATM 2772 H2 HOH A 924 19.068 18.078 32.492 1.00 0.00 H -HETATM 2773 O HOH A 925 37.755 27.769 37.018 1.00 0.00 O -HETATM 2774 H1 HOH A 925 37.305 26.981 37.324 1.00 0.00 H -HETATM 2775 H2 HOH A 925 38.280 27.474 36.276 1.00 0.00 H -HETATM 2776 O HOH A 926 14.237 49.097 17.020 1.00 0.00 O -HETATM 2777 H1 HOH A 926 15.149 49.182 17.297 1.00 0.00 H -HETATM 2778 H2 HOH A 926 13.968 48.236 17.336 1.00 0.00 H -HETATM 2779 O HOH A 927 13.688 28.157 3.718 1.00 0.00 O -HETATM 2780 H1 HOH A 927 13.220 27.587 3.108 1.00 0.00 H -HETATM 2781 H2 HOH A 927 13.534 29.041 3.389 1.00 0.00 H -HETATM 2782 O HOH A 928 47.064 15.965 44.172 1.00 0.00 O -HETATM 2783 H1 HOH A 928 46.807 16.198 43.279 1.00 0.00 H -HETATM 2784 H2 HOH A 928 47.623 16.684 44.458 1.00 0.00 H -HETATM 2785 O HOH A 929 4.002 37.220 12.218 1.00 0.00 O -HETATM 2786 H1 HOH A 929 3.352 37.131 11.521 1.00 0.00 H -HETATM 2787 H2 HOH A 929 4.546 37.958 11.948 1.00 0.00 H -HETATM 2788 O HOH A 930 24.378 5.575 44.590 1.00 0.00 O -HETATM 2789 H1 HOH A 930 25.272 5.296 44.392 1.00 0.00 H -HETATM 2790 H2 HOH A 930 24.106 6.078 43.825 1.00 0.00 H -HETATM 2791 O HOH A 931 28.237 6.620 41.782 1.00 0.00 O -HETATM 2792 H1 HOH A 931 27.517 7.119 42.167 1.00 0.00 H -HETATM 2793 H2 HOH A 931 28.062 5.714 42.029 1.00 0.00 H -HETATM 2794 O HOH A 932 38.593 1.459 46.827 1.00 0.00 O -HETATM 2795 H1 HOH A 932 38.430 0.743 47.441 1.00 0.00 H -HETATM 2796 H2 HOH A 932 37.753 1.603 46.394 1.00 0.00 H -HETATM 2797 O HOH A 933 20.266 30.580 14.205 1.00 0.00 O -HETATM 2798 H1 HOH A 933 19.740 30.658 15.001 1.00 0.00 H -HETATM 2799 H2 HOH A 933 19.806 31.112 13.558 1.00 0.00 H -HETATM 2800 O HOH A 934 2.782 3.820 41.183 1.00 0.00 O -HETATM 2801 H1 HOH A 934 3.356 3.974 40.433 1.00 0.00 H -HETATM 2802 H2 HOH A 934 3.190 3.098 41.656 1.00 0.00 H -HETATM 2803 O HOH A 935 32.224 20.114 47.593 1.00 0.00 O -HETATM 2804 H1 HOH A 935 31.718 19.995 46.789 1.00 0.00 H -HETATM 2805 H2 HOH A 935 33.053 19.671 47.425 1.00 0.00 H -HETATM 2806 O HOH A 936 49.901 37.036 9.913 1.00 0.00 O -HETATM 2807 H1 HOH A 936 49.344 37.145 10.684 1.00 0.00 H -HETATM 2808 H2 HOH A 936 49.851 37.875 9.458 1.00 0.00 H -HETATM 2809 O HOH A 937 34.423 25.986 31.574 1.00 0.00 O -HETATM 2810 H1 HOH A 937 34.202 25.792 30.663 1.00 0.00 H -HETATM 2811 H2 HOH A 937 33.864 26.726 31.806 1.00 0.00 H -HETATM 2812 O HOH A 938 38.630 32.134 18.220 1.00 0.00 O -HETATM 2813 H1 HOH A 938 38.388 33.059 18.175 1.00 0.00 H -HETATM 2814 H2 HOH A 938 38.794 31.883 17.313 1.00 0.00 H -HETATM 2815 O HOH A 939 29.751 30.936 21.097 1.00 0.00 O -HETATM 2816 H1 HOH A 939 30.652 31.088 21.383 1.00 0.00 H -HETATM 2817 H2 HOH A 939 29.589 31.612 20.441 1.00 0.00 H -HETATM 2818 O HOH A 940 24.546 33.447 39.324 1.00 0.00 O -HETATM 2819 H1 HOH A 940 24.735 32.746 39.948 1.00 0.00 H -HETATM 2820 H2 HOH A 940 24.039 34.085 39.824 1.00 0.00 H -HETATM 2821 O HOH A 941 48.952 42.552 33.101 1.00 0.00 O -HETATM 2822 H1 HOH A 941 49.886 42.369 33.000 1.00 0.00 H -HETATM 2823 H2 HOH A 941 48.578 42.387 32.237 1.00 0.00 H -HETATM 2824 O HOH A 942 10.339 18.432 35.284 1.00 0.00 O -HETATM 2825 H1 HOH A 942 11.006 18.335 34.605 1.00 0.00 H -HETATM 2826 H2 HOH A 942 10.184 19.374 35.339 1.00 0.00 H -HETATM 2827 O HOH A 943 47.874 19.648 12.697 1.00 0.00 O -HETATM 2828 H1 HOH A 943 47.551 19.951 13.546 1.00 0.00 H -HETATM 2829 H2 HOH A 943 47.991 18.706 12.804 1.00 0.00 H -HETATM 2830 O HOH A 944 19.941 19.564 26.385 1.00 0.00 O -HETATM 2831 H1 HOH A 944 20.418 19.009 25.768 1.00 0.00 H -HETATM 2832 H2 HOH A 944 19.256 19.975 25.860 1.00 0.00 H -HETATM 2833 O HOH A 945 33.338 45.226 4.923 1.00 0.00 O -HETATM 2834 H1 HOH A 945 33.329 46.168 5.094 1.00 0.00 H -HETATM 2835 H2 HOH A 945 32.737 44.857 5.568 1.00 0.00 H -HETATM 2836 O HOH A 946 23.576 7.907 46.302 1.00 0.00 O -HETATM 2837 H1 HOH A 946 24.317 8.184 45.764 1.00 0.00 H -HETATM 2838 H2 HOH A 946 23.410 7.004 46.038 1.00 0.00 H -HETATM 2839 O HOH A 947 32.554 4.789 32.246 1.00 0.00 O -HETATM 2840 H1 HOH A 947 33.255 4.988 32.867 1.00 0.00 H -HETATM 2841 H2 HOH A 947 31.786 5.236 32.598 1.00 0.00 H -HETATM 2842 O HOH A 948 22.708 45.710 38.721 1.00 0.00 O -HETATM 2843 H1 HOH A 948 22.796 45.481 39.647 1.00 0.00 H -HETATM 2844 H2 HOH A 948 23.212 45.043 38.259 1.00 0.00 H -HETATM 2845 O HOH A 949 2.421 45.341 29.881 1.00 0.00 O -HETATM 2846 H1 HOH A 949 3.103 45.698 29.311 1.00 0.00 H -HETATM 2847 H2 HOH A 949 2.890 44.784 30.499 1.00 0.00 H -HETATM 2848 O HOH A 950 27.453 29.166 2.891 1.00 0.00 O -HETATM 2849 H1 HOH A 950 26.666 29.106 3.433 1.00 0.00 H -HETATM 2850 H2 HOH A 950 27.126 29.202 1.994 1.00 0.00 H -HETATM 2851 O HOH A 951 12.428 12.280 16.076 1.00 0.00 O -HETATM 2852 H1 HOH A 951 11.590 12.467 16.500 1.00 0.00 H -HETATM 2853 H2 HOH A 951 12.200 11.748 15.315 1.00 0.00 H -HETATM 2854 O HOH A 952 35.458 4.511 6.096 1.00 0.00 O -HETATM 2855 H1 HOH A 952 34.752 4.010 5.687 1.00 0.00 H -HETATM 2856 H2 HOH A 952 35.564 5.279 5.536 1.00 0.00 H -HETATM 2857 O HOH A 953 15.658 40.127 32.249 1.00 0.00 O -HETATM 2858 H1 HOH A 953 15.388 40.894 32.754 1.00 0.00 H -HETATM 2859 H2 HOH A 953 15.237 39.389 32.688 1.00 0.00 H -HETATM 2860 O HOH A 954 33.530 31.896 32.663 1.00 0.00 O -HETATM 2861 H1 HOH A 954 33.313 32.714 33.110 1.00 0.00 H -HETATM 2862 H2 HOH A 954 32.843 31.287 32.925 1.00 0.00 H -HETATM 2863 O HOH A 955 41.564 20.308 11.757 1.00 0.00 O -HETATM 2864 H1 HOH A 955 42.353 19.834 12.019 1.00 0.00 H -HETATM 2865 H2 HOH A 955 41.840 21.221 11.698 1.00 0.00 H -HETATM 2866 O HOH A 956 4.513 22.401 5.175 1.00 0.00 O -HETATM 2867 H1 HOH A 956 3.964 23.012 5.668 1.00 0.00 H -HETATM 2868 H2 HOH A 956 4.278 21.539 5.514 1.00 0.00 H -HETATM 2869 O HOH A 957 2.735 18.107 35.644 1.00 0.00 O -HETATM 2870 H1 HOH A 957 3.104 18.729 35.017 1.00 0.00 H -HETATM 2871 H2 HOH A 957 2.794 18.551 36.488 1.00 0.00 H -HETATM 2872 O HOH A 958 4.221 39.021 34.058 1.00 0.00 O -HETATM 2873 H1 HOH A 958 3.553 38.384 33.804 1.00 0.00 H -HETATM 2874 H2 HOH A 958 4.246 39.647 33.337 1.00 0.00 H -HETATM 2875 O HOH A 959 33.623 35.709 38.936 1.00 0.00 O -HETATM 2876 H1 HOH A 959 34.138 36.498 38.770 1.00 0.00 H -HETATM 2877 H2 HOH A 959 34.206 35.140 39.436 1.00 0.00 H -HETATM 2878 O HOH A 960 3.034 32.992 12.580 1.00 0.00 O -HETATM 2879 H1 HOH A 960 2.667 32.915 13.461 1.00 0.00 H -HETATM 2880 H2 HOH A 960 3.570 33.783 12.611 1.00 0.00 H -HETATM 2881 O HOH A 961 27.020 18.950 6.055 1.00 0.00 O -HETATM 2882 H1 HOH A 961 26.734 18.130 5.650 1.00 0.00 H -HETATM 2883 H2 HOH A 961 26.266 19.531 5.982 1.00 0.00 H -HETATM 2884 O HOH A 962 28.353 28.694 23.376 1.00 0.00 O -HETATM 2885 H1 HOH A 962 28.313 29.643 23.259 1.00 0.00 H -HETATM 2886 H2 HOH A 962 28.720 28.573 24.250 1.00 0.00 H -HETATM 2887 O HOH A 963 4.725 25.102 33.838 1.00 0.00 O -HETATM 2888 H1 HOH A 963 5.673 25.075 33.969 1.00 0.00 H -HETATM 2889 H2 HOH A 963 4.613 25.145 32.890 1.00 0.00 H -HETATM 2890 O HOH A 964 34.624 6.918 17.733 1.00 0.00 O -HETATM 2891 H1 HOH A 964 34.652 7.604 17.065 1.00 0.00 H -HETATM 2892 H2 HOH A 964 34.621 6.100 17.239 1.00 0.00 H -HETATM 2893 O HOH A 965 4.909 26.371 47.594 1.00 0.00 O -HETATM 2894 H1 HOH A 965 4.909 26.966 46.845 1.00 0.00 H -HETATM 2895 H2 HOH A 965 5.446 25.631 47.315 1.00 0.00 H -HETATM 2896 O HOH A 966 19.430 14.718 30.595 1.00 0.00 O -HETATM 2897 H1 HOH A 966 20.152 15.302 30.829 1.00 0.00 H -HETATM 2898 H2 HOH A 966 19.317 14.838 29.654 1.00 0.00 H -HETATM 2899 O HOH A 967 48.507 11.303 11.749 1.00 0.00 O -HETATM 2900 H1 HOH A 967 48.532 10.486 12.246 1.00 0.00 H -HETATM 2901 H2 HOH A 967 48.973 11.933 12.296 1.00 0.00 H -HETATM 2902 O HOH A 968 37.128 26.619 24.350 1.00 0.00 O -HETATM 2903 H1 HOH A 968 36.389 26.972 24.845 1.00 0.00 H -HETATM 2904 H2 HOH A 968 36.798 25.809 23.967 1.00 0.00 H -HETATM 2905 O HOH A 969 25.110 41.448 1.636 1.00 0.00 O -HETATM 2906 H1 HOH A 969 25.985 41.399 1.251 1.00 0.00 H -HETATM 2907 H2 HOH A 969 24.892 40.545 1.856 1.00 0.00 H -HETATM 2908 O HOH A 970 14.864 11.261 10.906 1.00 0.00 O -HETATM 2909 H1 HOH A 970 15.589 10.894 11.414 1.00 0.00 H -HETATM 2910 H2 HOH A 970 14.563 12.008 11.421 1.00 0.00 H -HETATM 2911 O HOH A 971 20.548 45.504 21.799 1.00 0.00 O -HETATM 2912 H1 HOH A 971 19.918 46.174 22.064 1.00 0.00 H -HETATM 2913 H2 HOH A 971 20.088 44.676 21.928 1.00 0.00 H -HETATM 2914 O HOH A 972 21.474 42.285 14.870 1.00 0.00 O -HETATM 2915 H1 HOH A 972 20.846 41.567 14.955 1.00 0.00 H -HETATM 2916 H2 HOH A 972 22.165 41.937 14.310 1.00 0.00 H -HETATM 2917 O HOH A 973 45.490 17.297 37.032 1.00 0.00 O -HETATM 2918 H1 HOH A 973 46.038 17.323 37.817 1.00 0.00 H -HETATM 2919 H2 HOH A 973 46.099 17.431 36.308 1.00 0.00 H -HETATM 2920 O HOH A 974 39.857 26.886 10.325 1.00 0.00 O -HETATM 2921 H1 HOH A 974 38.909 26.972 10.219 1.00 0.00 H -HETATM 2922 H2 HOH A 974 40.160 27.771 10.517 1.00 0.00 H -HETATM 2923 O HOH A 975 2.138 6.529 26.973 1.00 0.00 O -HETATM 2924 H1 HOH A 975 2.578 6.006 26.303 1.00 0.00 H -HETATM 2925 H2 HOH A 975 1.599 5.903 27.454 1.00 0.00 H -HETATM 2926 O HOH A 976 24.253 25.477 4.365 1.00 0.00 O -HETATM 2927 H1 HOH A 976 24.223 25.651 5.306 1.00 0.00 H -HETATM 2928 H2 HOH A 976 24.623 24.599 4.293 1.00 0.00 H -HETATM 2929 O HOH A 977 1.716 30.464 32.827 1.00 0.00 O -HETATM 2930 H1 HOH A 977 1.049 30.656 32.168 1.00 0.00 H -HETATM 2931 H2 HOH A 977 2.446 31.040 32.607 1.00 0.00 H -HETATM 2932 O HOH A 978 39.663 11.150 48.614 1.00 0.00 O -HETATM 2933 H1 HOH A 978 40.347 10.485 48.531 1.00 0.00 H -HETATM 2934 H2 HOH A 978 40.128 11.983 48.557 1.00 0.00 H -HETATM 2935 O HOH A 979 7.364 47.941 21.230 1.00 0.00 O -HETATM 2936 H1 HOH A 979 8.248 48.293 21.343 1.00 0.00 H -HETATM 2937 H2 HOH A 979 7.442 47.016 21.458 1.00 0.00 H -HETATM 2938 O HOH A 980 37.087 20.443 0.598 1.00 0.00 O -HETATM 2939 H1 HOH A 980 37.594 20.704 1.367 1.00 0.00 H -HETATM 2940 H2 HOH A 980 37.093 19.487 0.618 1.00 0.00 H -HETATM 2941 O HOH A 981 6.981 23.459 22.217 1.00 0.00 O -HETATM 2942 H1 HOH A 981 7.098 23.401 21.269 1.00 0.00 H -HETATM 2943 H2 HOH A 981 6.545 24.298 22.357 1.00 0.00 H -HETATM 2944 O HOH A 982 15.341 34.271 19.524 1.00 0.00 O -HETATM 2945 H1 HOH A 982 15.316 33.750 20.327 1.00 0.00 H -HETATM 2946 H2 HOH A 982 14.671 34.941 19.651 1.00 0.00 H -HETATM 2947 O HOH A 983 10.809 12.146 46.382 1.00 0.00 O -HETATM 2948 H1 HOH A 983 11.170 11.278 46.201 1.00 0.00 H -HETATM 2949 H2 HOH A 983 9.864 12.010 46.427 1.00 0.00 H -HETATM 2950 O HOH A 984 8.771 6.779 8.960 1.00 0.00 O -HETATM 2951 H1 HOH A 984 9.293 5.980 8.875 1.00 0.00 H -HETATM 2952 H2 HOH A 984 9.317 7.370 9.475 1.00 0.00 H -HETATM 2953 O HOH A 985 2.988 35.875 39.245 1.00 0.00 O -HETATM 2954 H1 HOH A 985 2.533 36.407 39.898 1.00 0.00 H -HETATM 2955 H2 HOH A 985 2.909 36.370 38.432 1.00 0.00 H -HETATM 2956 O HOH A 986 21.351 19.921 29.172 1.00 0.00 O -HETATM 2957 H1 HOH A 986 20.422 19.916 28.940 1.00 0.00 H -HETATM 2958 H2 HOH A 986 21.799 20.182 28.370 1.00 0.00 H -HETATM 2959 O HOH A 987 45.437 20.292 37.419 1.00 0.00 O -HETATM 2960 H1 HOH A 987 45.176 20.649 36.570 1.00 0.00 H -HETATM 2961 H2 HOH A 987 46.112 19.648 37.214 1.00 0.00 H -HETATM 2962 O HOH A 988 17.931 8.094 39.114 1.00 0.00 O -HETATM 2963 H1 HOH A 988 17.126 8.436 39.504 1.00 0.00 H -HETATM 2964 H2 HOH A 988 17.944 7.170 39.357 1.00 0.00 H -HETATM 2965 O HOH A 989 27.889 28.102 17.199 1.00 0.00 O -HETATM 2966 H1 HOH A 989 27.791 27.478 17.917 1.00 0.00 H -HETATM 2967 H2 HOH A 989 28.616 28.664 17.464 1.00 0.00 H -HETATM 2968 O HOH A 990 37.677 44.955 21.483 1.00 0.00 O -HETATM 2969 H1 HOH A 990 37.975 44.072 21.698 1.00 0.00 H -HETATM 2970 H2 HOH A 990 37.075 44.835 20.751 1.00 0.00 H -HETATM 2971 O HOH A 991 6.914 22.263 10.184 1.00 0.00 O -HETATM 2972 H1 HOH A 991 6.341 22.890 9.742 1.00 0.00 H -HETATM 2973 H2 HOH A 991 7.064 22.642 11.049 1.00 0.00 H -HETATM 2974 O HOH A 992 27.064 17.468 0.635 1.00 0.00 O -HETATM 2975 H1 HOH A 992 26.555 16.663 0.544 1.00 0.00 H -HETATM 2976 H2 HOH A 992 26.416 18.169 0.599 1.00 0.00 H -HETATM 2977 O HOH A 993 4.677 25.666 28.109 1.00 0.00 O -HETATM 2978 H1 HOH A 993 5.003 25.998 27.273 1.00 0.00 H -HETATM 2979 H2 HOH A 993 4.942 24.749 28.126 1.00 0.00 H -HETATM 2980 O HOH A 994 7.990 28.113 30.593 1.00 0.00 O -HETATM 2981 H1 HOH A 994 8.873 27.747 30.653 1.00 0.00 H -HETATM 2982 H2 HOH A 994 7.873 28.595 31.410 1.00 0.00 H -HETATM 2983 O HOH A 995 26.720 11.533 18.898 1.00 0.00 O -HETATM 2984 H1 HOH A 995 26.049 11.602 18.219 1.00 0.00 H -HETATM 2985 H2 HOH A 995 27.522 11.837 18.477 1.00 0.00 H -HETATM 2986 O HOH A 996 15.543 41.468 13.907 1.00 0.00 O -HETATM 2987 H1 HOH A 996 16.001 41.156 13.126 1.00 0.00 H -HETATM 2988 H2 HOH A 996 14.616 41.381 13.694 1.00 0.00 H -HETATM 2989 O HOH A 997 45.367 22.636 41.311 1.00 0.00 O -HETATM 2990 H1 HOH A 997 46.300 22.468 41.176 1.00 0.00 H -HETATM 2991 H2 HOH A 997 44.947 22.322 40.512 1.00 0.00 H -HETATM 2992 O HOH A 998 44.788 35.783 31.272 1.00 0.00 O -HETATM 2993 H1 HOH A 998 44.084 35.846 30.627 1.00 0.00 H -HETATM 2994 H2 HOH A 998 45.523 36.246 30.874 1.00 0.00 H -HETATM 2995 O HOH A 999 49.012 34.429 3.015 1.00 0.00 O -HETATM 2996 H1 HOH A 999 48.678 33.756 2.422 1.00 0.00 H -HETATM 2997 H2 HOH A 999 49.811 34.053 3.381 1.00 0.00 H -HETATM 2998 O HOH A1000 14.621 47.950 33.963 1.00 0.00 O -HETATM 2999 H1 HOH A1000 15.556 47.981 33.760 1.00 0.00 H -HETATM 3000 H2 HOH A1000 14.188 48.178 33.142 1.00 0.00 H -HETATM 3001 O HOH A1001 38.530 31.297 34.589 1.00 0.00 O -HETATM 3002 H1 HOH A1001 39.245 31.393 33.960 1.00 0.00 H -HETATM 3003 H2 HOH A1001 37.975 30.612 34.221 1.00 0.00 H -HETATM 3004 O HOH A1002 11.427 6.378 17.630 1.00 0.00 O -HETATM 3005 H1 HOH A1002 11.934 5.591 17.832 1.00 0.00 H -HETATM 3006 H2 HOH A1002 11.528 6.934 18.400 1.00 0.00 H -HETATM 3007 O HOH A1003 25.470 0.853 26.518 1.00 0.00 O -HETATM 3008 H1 HOH A1003 25.395 1.360 27.326 1.00 0.00 H -HETATM 3009 H2 HOH A1003 24.949 1.337 25.880 1.00 0.00 H -HETATM 3010 O HOH A1004 44.358 33.493 17.591 1.00 0.00 O -HETATM 3011 H1 HOH A1004 44.023 32.687 17.196 1.00 0.00 H -HETATM 3012 H2 HOH A1004 45.106 33.211 18.115 1.00 0.00 H -HETATM 3013 O HOH A1005 39.339 18.161 36.351 1.00 0.00 O -HETATM 3014 H1 HOH A1005 39.070 17.746 37.170 1.00 0.00 H -HETATM 3015 H2 HOH A1005 40.042 18.758 36.602 1.00 0.00 H -HETATM 3016 O HOH A1006 19.784 44.582 16.458 1.00 0.00 O -HETATM 3017 H1 HOH A1006 20.494 45.012 15.981 1.00 0.00 H -HETATM 3018 H2 HOH A1006 19.678 43.737 16.024 1.00 0.00 H -HETATM 3019 O HOH A1007 10.990 44.441 28.218 1.00 0.00 O -HETATM 3020 H1 HOH A1007 11.195 43.703 28.791 1.00 0.00 H -HETATM 3021 H2 HOH A1007 10.583 45.087 28.792 1.00 0.00 H -HETATM 3022 O HOH A1008 34.288 41.400 2.723 1.00 0.00 O -HETATM 3023 H1 HOH A1008 34.436 40.455 2.695 1.00 0.00 H -HETATM 3024 H2 HOH A1008 34.321 41.676 1.809 1.00 0.00 H -HETATM 3025 O HOH A1009 49.206 49.302 41.341 1.00 0.00 O -HETATM 3026 H1 HOH A1009 48.761 49.953 41.884 1.00 0.00 H -HETATM 3027 H2 HOH A1009 49.876 48.929 41.911 1.00 0.00 H -HETATM 3028 O HOH A1010 40.539 41.039 38.151 1.00 0.00 O -HETATM 3029 H1 HOH A1010 39.832 41.451 37.653 1.00 0.00 H -HETATM 3030 H2 HOH A1010 41.340 41.335 37.722 1.00 0.00 H -HETATM 3031 O HOH A1011 1.010 39.947 28.635 1.00 0.00 O -HETATM 3032 H1 HOH A1011 1.775 40.169 28.103 1.00 0.00 H -HETATM 3033 H2 HOH A1011 1.182 39.061 28.947 1.00 0.00 H -HETATM 3034 O HOH A1012 49.720 43.120 24.185 1.00 0.00 O -HETATM 3035 H1 HOH A1012 49.748 42.916 23.250 1.00 0.00 H -HETATM 3036 H2 HOH A1012 48.819 43.398 24.344 1.00 0.00 H -HETATM 3037 O HOH A1013 37.634 40.802 39.496 1.00 0.00 O -HETATM 3038 H1 HOH A1013 37.408 39.992 39.954 1.00 0.00 H -HETATM 3039 H2 HOH A1013 38.583 40.870 39.582 1.00 0.00 H -HETATM 3040 O HOH A1014 18.131 34.259 15.777 1.00 0.00 O -HETATM 3041 H1 HOH A1014 18.312 34.737 16.587 1.00 0.00 H -HETATM 3042 H2 HOH A1014 17.331 33.769 15.961 1.00 0.00 H -HETATM 3043 O HOH A1015 46.095 5.170 48.188 1.00 0.00 O -HETATM 3044 H1 HOH A1015 47.030 5.310 48.034 1.00 0.00 H -HETATM 3045 H2 HOH A1015 45.661 5.834 47.656 1.00 0.00 H -HETATM 3046 O HOH A1016 47.854 11.464 17.569 1.00 0.00 O -HETATM 3047 H1 HOH A1016 46.954 11.776 17.466 1.00 0.00 H -HETATM 3048 H2 HOH A1016 48.323 11.831 16.822 1.00 0.00 H -HETATM 3049 O HOH A1017 14.573 22.744 34.903 1.00 0.00 O -HETATM 3050 H1 HOH A1017 15.212 22.553 34.216 1.00 0.00 H -HETATM 3051 H2 HOH A1017 13.768 22.322 34.608 1.00 0.00 H -HETATM 3052 O HOH A1018 47.040 15.538 15.727 1.00 0.00 O -HETATM 3053 H1 HOH A1018 47.116 16.072 14.936 1.00 0.00 H -HETATM 3054 H2 HOH A1018 47.012 14.638 15.409 1.00 0.00 H -HETATM 3055 O HOH A1019 49.131 25.861 17.631 1.00 0.00 O -HETATM 3056 H1 HOH A1019 48.599 25.524 16.910 1.00 0.00 H -HETATM 3057 H2 HOH A1019 48.794 25.420 18.408 1.00 0.00 H -HETATM 3058 O HOH A1020 4.033 44.625 35.493 1.00 0.00 O -HETATM 3059 H1 HOH A1020 4.046 44.159 34.657 1.00 0.00 H -HETATM 3060 H2 HOH A1020 3.113 44.640 35.748 1.00 0.00 H -HETATM 3061 O HOH A1021 37.973 46.358 9.636 1.00 0.00 O -HETATM 3062 H1 HOH A1021 37.824 47.247 9.959 1.00 0.00 H -HETATM 3063 H2 HOH A1021 38.912 46.319 9.462 1.00 0.00 H -HETATM 3064 O HOH A1022 35.859 39.993 9.841 1.00 0.00 O -HETATM 3065 H1 HOH A1022 35.806 39.289 9.195 1.00 0.00 H -HETATM 3066 H2 HOH A1022 36.781 40.023 10.091 1.00 0.00 H -HETATM 3067 O HOH A1023 27.164 18.385 27.109 1.00 0.00 O -HETATM 3068 H1 HOH A1023 27.541 18.734 27.917 1.00 0.00 H -HETATM 3069 H2 HOH A1023 26.388 17.905 27.391 1.00 0.00 H -HETATM 3070 O HOH A1024 43.009 0.618 37.643 1.00 0.00 O -HETATM 3071 H1 HOH A1024 43.436 0.145 38.357 1.00 0.00 H -HETATM 3072 H2 HOH A1024 42.813 1.479 38.007 1.00 0.00 H -END \ No newline at end of file From 5f37a777293ad4fc1e496e4d060d358458852e3f Mon Sep 17 00:00:00 2001 From: crone <2223469329@qq.com> Date: Sun, 12 Jun 2022 14:40:04 +0800 Subject: [PATCH 54/68] add fluctuated leading term computation in dmff.api --- dmff/api.py | 48 ++++++++++++++++++++++++++++++++++++++++-------- dmff/settings.py | 2 +- 2 files changed, 41 insertions(+), 9 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 3219c8f70..95d2dc2a2 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -22,7 +22,7 @@ slater_sr_kernel, TT_damping_qq_kernel ) -from dmff.admp.pme import ADMPPmeForce, setup_ewald_parameters +from dmff.admp.pme import ADMPPmeForce, setup_ewald_parameters, trim_val_0 from dmff.classical.intra import ( HarmonicBondJaxForce, HarmonicAngleJaxForce, @@ -41,7 +41,7 @@ CoulombPMEFreeEnergyForce ) from dmff.utils import jit_condition, isinstance_jnp - +from dmff.admp.spatial import v_pbc_shift class XMLNodeInfo: @@ -227,8 +227,8 @@ def potential_fn(positions, box, pairs, params): params["A"][map_atomtype] / 2625.5 ) # kj/mol to au, as expected by TT_damping kernel b_list = params["B"][map_atomtype] * 0.0529177249 # nm^-1 to au - q_list = params["Q"][map_atomtype] - c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) + c0, c6_list = compute_leading_terms(positions, box) #compute fluctuated leading terms + q_list = c0 c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) c_list = jnp.vstack((c6_list, c8_list, c10_list)) @@ -346,12 +346,11 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, def potential_fn(positions, box, pairs, params): mScales = params["mScales"] - C6_list = params["C6"][map_atomtype] * 1e6 # to kj/mol * A**6 C8_list = params["C8"][map_atomtype] * 1e8 C10_list = params["C10"][map_atomtype] * 1e10 - c6_list = jnp.sqrt(C6_list) c8_list = jnp.sqrt(C8_list) c10_list = jnp.sqrt(C10_list) + c0, c6_list = compute_leading_terms(positions, box) c_list = jnp.vstack((c6_list, c8_list, c10_list)) E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) return - E_lr @@ -426,7 +425,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, def potential_fn(positions, box, pairs, params): mScales = params["mScales"] b_list = params["B"][map_atomtype] / 10 # convert to A^-1 - q_list = params["Q"][map_atomtype] + c0, c6_list = compute_leading_terms(positions, box) #compute fluctuated leading terms + q_list = c0 E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, q_list) return E_sr @@ -508,7 +508,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, def potential_fn(positions, box, pairs, params): mScales = params["mScales"] b_list = params["B"][map_atomtype] / 10 # convert to A^-1 - c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) # to kj/mol * A**6 + c0, c6_list = compute_leading_terms(positions, box) #compute fluctuated leading terms c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, c6_list, c8_list, c10_list) @@ -1075,6 +1075,8 @@ def potential_fn(positions, box, pairs, params): mScales = params["mScales"] Q_local = params["Q_local"][map_atomtype] + c0, c6_list = compute_leading_terms(positions, box) + Q_local = Q_local.at[:,0].set(c0) if self.lpol: pScales = params["pScales"] dScales = params["dScales"] @@ -2397,3 +2399,33 @@ def render(self, filename): tree = ET.ElementTree(root) tree.write(filename) + +def compute_leading_terms(positions,box): + n_atoms = len(positions) + c0 = jnp.zeros(n_atoms) + c6_list = jnp.zeros(n_atoms) + box_inv = jnp.linalg.inv(box) + O = positions[::3] + H1 = positions[1::3] + H2 = positions[2::3] + ROH1 = H1 - O + ROH2 = H2 - O + ROH1 = v_pbc_shift(ROH1, box, box_inv) + ROH2 = v_pbc_shift(ROH2, box, box_inv) + dROH1 = jnp.linalg.norm(ROH1, axis=1) + dROH2 = jnp.linalg.norm(ROH2, axis=1) + costh = jnp.sum(ROH1 * ROH2, axis=1) / (dROH1 * dROH2) + angle = jnp.arccos(costh)*180/jnp.pi + dipole = -0.016858755+0.002287251*angle + 0.239667591*dROH1 + (-0.070483437)*dROH2 + charge_H = dipole/dROH1 + charge_O=charge_H*(-2) + C6_H = (-2.36066199 + (-0.007049238)*angle + 1.949429648*dROH1+ 2.097120784*dROH2) * 0.529**6 * 2625.5 + C6_O = (-8.641301261 + 0.093247893*angle + 11.90395358*(dROH1+ dROH2)) * 0.529**6 * 2625.5 + C6_H = trim_val_0(C6_H) + c0 = c0.at[::3].set(charge_O) + c0 = c0.at[1::3].set(charge_H) + c0 = c0.at[2::3].set(charge_H) + c6_list = c6_list.at[::3].set(jnp.sqrt(C6_O)) + c6_list = c6_list.at[1::3].set(jnp.sqrt(C6_H)) + c6_list = c6_list.at[2::3].set(jnp.sqrt(C6_H)) + return c0, c6_list diff --git a/dmff/settings.py b/dmff/settings.py index aa89677f5..1a614d9d0 100644 --- a/dmff/settings.py +++ b/dmff/settings.py @@ -2,7 +2,7 @@ PRECISION = 'float' # 'double' -DO_JIT = True +DO_JIT = False DEBUG = False From 3b3798e45f524bd267847f13b54721a0076447c5 Mon Sep 17 00:00:00 2001 From: crone <2223469329@qq.com> Date: Sun, 12 Jun 2022 14:42:03 +0800 Subject: [PATCH 55/68] add fluctuated leading term compute in dmff.api --- dmff/settings.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dmff/settings.py b/dmff/settings.py index 1a614d9d0..aa89677f5 100644 --- a/dmff/settings.py +++ b/dmff/settings.py @@ -2,7 +2,7 @@ PRECISION = 'float' # 'double' -DO_JIT = False +DO_JIT = True DEBUG = False From 69d81a73210ad7a305c3a2eef5c99999f1c5558d Mon Sep 17 00:00:00 2001 From: crone <2223469329@qq.com> Date: Sun, 12 Jun 2022 23:07:55 +0800 Subject: [PATCH 56/68] use dmff.api to deal with input ; wrap admp_calculator to change fixed params into fluctuated one amf jit --- .../fluctuated_leading_term_waterff/run.py | 80 ++++++++++++++++--- 1 file changed, 70 insertions(+), 10 deletions(-) diff --git a/examples/fluctuated_leading_term_waterff/run.py b/examples/fluctuated_leading_term_waterff/run.py index c39607d8e..6fd13a0e0 100755 --- a/examples/fluctuated_leading_term_waterff/run.py +++ b/examples/fluctuated_leading_term_waterff/run.py @@ -7,11 +7,68 @@ from jax_md import space, partition from jax import value_and_grad, jit import pickle +from dmff.admp.pme import trim_val_0 +from dmff.admp.spatial import v_pbc_shift +from dmff.utils import jit_condition +from dmff.admp.pairwise import ( + TT_damping_qq_c6_kernel, + generate_pairwise_interaction, + slater_disp_damping_kernel, + slater_sr_kernel, + TT_damping_qq_kernel +) -def admp_calculator(positions, box, pairs, disp_params, pme_params): - E_disp = pot_disp(positions, box, pairs, disp_params) - E_pme = pot_pme(positions, box, pairs, pme_params) - return E_disp + E_pme +@jit_condition(static_argnums=()) +def compute_leading_terms(positions,box): + n_atoms = len(positions) + c0 = jnp.zeros(n_atoms) + c6_list = jnp.zeros(n_atoms) + box_inv = jnp.linalg.inv(box) + O = positions[::3] + H1 = positions[1::3] + H2 = positions[2::3] + ROH1 = H1 - O + ROH2 = H2 - O + ROH1 = v_pbc_shift(ROH1, box, box_inv) + ROH2 = v_pbc_shift(ROH2, box, box_inv) + dROH1 = jnp.linalg.norm(ROH1, axis=1) + dROH2 = jnp.linalg.norm(ROH2, axis=1) + costh = jnp.sum(ROH1 * ROH2, axis=1) / (dROH1 * dROH2) + angle = jnp.arccos(costh)*180/jnp.pi + dipole = -0.016858755+0.002287251*angle + 0.239667591*dROH1 + (-0.070483437)*dROH2 + charge_H = dipole/dROH1 + charge_O=charge_H*(-2) + C6_H = (-2.36066199 + (-0.007049238)*angle + 1.949429648*dROH1+ 2.097120784*dROH2) * 0.529**6 * 2625.5 + C6_O = (-8.641301261 + 0.093247893*angle + 11.90395358*(dROH1+ dROH2)) * 0.529**6 * 2625.5 + C6_H = trim_val_0(C6_H) + c0 = c0.at[::3].set(charge_O) + c0 = c0.at[1::3].set(charge_H) + c0 = c0.at[2::3].set(charge_H) + c6_list = c6_list.at[::3].set(jnp.sqrt(C6_O)) + c6_list = c6_list.at[1::3].set(jnp.sqrt(C6_H)) + c6_list = c6_list.at[2::3].set(jnp.sqrt(C6_H)) + return c0, c6_list + +def admp_calculator(positions, box, pairs): + c0, c6_list = compute_leading_terms(positions,box) # compute fluctuated leading terms + Q_local = pme_generator.params["Q_local"][pme_generator.map_atomtype] + Q_local = Q_local.at[:,0].set(c0) # change fixed charge into fluctuated one + pol=pme_generator.params["pol"][pme_generator.map_atomtype] + tholes=pme_generator.params["tholes"][pme_generator.map_atomtype] + c8_list = jnp.sqrt(disp_generator.params["C8"][disp_generator.map_atomtype]*1e8) + c10_list = jnp.sqrt(disp_generator.params["C10"][disp_generator.map_atomtype]*1e10) + c_list = jnp.vstack((c6_list, c8_list, c10_list)) + covalent_map = disp_generator.disp_pme_force.covalent_map + a_list = (disp_generator.params["A"][disp_generator.map_atomtype] / 2625.5) + b_list=disp_generator.params["B"][disp_generator.map_atomtype] * 0.0529177249 + q_list = disp_generator.params["Q"][disp_generator.map_atomtype] + + E_pme = pme_generator.pme_force.get_energy( + positions, box, pairs, Q_local, pol, tholes, pme_generator.params["mScales"], pme_generator.params["pScales"], pme_generator.params["dScales"] + ) + E_disp = disp_generator.disp_pme_force.get_energy(positions, box, pairs, c_list.T, disp_generator.params["mScales"]) + E_sr = pot_sr(positions, box, pairs, disp_generator.params["mScales"], a_list, b_list, q_list, c_list[0]) + return E_pme + E_sr - E_disp if __name__ == '__main__': @@ -19,11 +76,12 @@ def admp_calculator(positions, box, pairs, disp_params, pme_params): app.Topology.loadBondDefinitions("residues.xml") pdb = app.PDBFile("water_dimer.pdb") rc = 4 - # generator stores all force field parameters + + # generator stores all force field parameters disp_generator, pme_generator = H.getGenerators() - pot_disp, pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5) - + pot_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, disp_generator.disp_pme_force.covalent_map, static_args={}) + # construct inputs positions = jnp.array(pdb.positions._value) * 10 a, b, c = pdb.topology.getPeriodicBoxVectors() @@ -35,6 +93,8 @@ def admp_calculator(positions, box, pairs, disp_params, pme_params): pairs = nbr.idx.T admp_calc = jit(value_and_grad(admp_calculator,argnums=(0))) - tot_ene, tot_force = admp_calc(positions, box, pairs, disp_generator.params, pme_generator.params) - print(tot_ene) - print(tot_force) + tot_ene, tot_force = admp_calc(positions, box, pairs) + print('# Tot Interaction Energy:') + print('#', tot_ene, 'kJ/mol') + print('# Tot force :') + print('#', tot_force) From 0db001b3016e54f20071a4da88da7b95305e45a5 Mon Sep 17 00:00:00 2001 From: crone <2223469329@qq.com> Date: Mon, 13 Jun 2022 14:42:01 +0800 Subject: [PATCH 57/68] wrap compute leading term in run.py --- dmff/api.py | 49 +- examples/water_fullpol/run.py | 2 +- examples/water_pol_1024/run.py | 5 +- examples/water_pol_1024/waterbox_31ang.pdb | 2994 ++++++++++++++++++++ 4 files changed, 3004 insertions(+), 46 deletions(-) create mode 100644 examples/water_pol_1024/waterbox_31ang.pdb diff --git a/dmff/api.py b/dmff/api.py index 95d2dc2a2..77808af09 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -22,7 +22,7 @@ slater_sr_kernel, TT_damping_qq_kernel ) -from dmff.admp.pme import ADMPPmeForce, setup_ewald_parameters, trim_val_0 +from dmff.admp.pme import ADMPPmeForce, setup_ewald_parameters from dmff.classical.intra import ( HarmonicBondJaxForce, HarmonicAngleJaxForce, @@ -41,7 +41,7 @@ CoulombPMEFreeEnergyForce ) from dmff.utils import jit_condition, isinstance_jnp -from dmff.admp.spatial import v_pbc_shift + class XMLNodeInfo: @@ -202,7 +202,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): self.map_atomtype = map_atomtype # build covalent map covalent_map = build_covalent_map(data, 6) - # here box is only used to setup ewald parameters, no need to be differentiable a, b, c = system.getDefaultPeriodicBoxVectors() box = jnp.array([a._value, b._value, c._value]) * 10 @@ -227,8 +226,8 @@ def potential_fn(positions, box, pairs, params): params["A"][map_atomtype] / 2625.5 ) # kj/mol to au, as expected by TT_damping kernel b_list = params["B"][map_atomtype] * 0.0529177249 # nm^-1 to au - c0, c6_list = compute_leading_terms(positions, box) #compute fluctuated leading terms - q_list = c0 + q_list = params["Q"][map_atomtype] + c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) c_list = jnp.vstack((c6_list, c8_list, c10_list)) @@ -346,11 +345,12 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, def potential_fn(positions, box, pairs, params): mScales = params["mScales"] + C6_list = params["C6"][map_atomtype] * 1e6 # to kj/mol * A**6 C8_list = params["C8"][map_atomtype] * 1e8 C10_list = params["C10"][map_atomtype] * 1e10 + c6_list = jnp.sqrt(C6_list) c8_list = jnp.sqrt(C8_list) c10_list = jnp.sqrt(C10_list) - c0, c6_list = compute_leading_terms(positions, box) c_list = jnp.vstack((c6_list, c8_list, c10_list)) E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) return - E_lr @@ -425,8 +425,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, def potential_fn(positions, box, pairs, params): mScales = params["mScales"] b_list = params["B"][map_atomtype] / 10 # convert to A^-1 - c0, c6_list = compute_leading_terms(positions, box) #compute fluctuated leading terms - q_list = c0 + q_list = params["Q"][map_atomtype] E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, q_list) return E_sr @@ -508,7 +507,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, def potential_fn(positions, box, pairs, params): mScales = params["mScales"] b_list = params["B"][map_atomtype] / 10 # convert to A^-1 - c0, c6_list = compute_leading_terms(positions, box) #compute fluctuated leading terms + c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) # to kj/mol * A**6 c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, c6_list, c8_list, c10_list) @@ -1075,8 +1074,6 @@ def potential_fn(positions, box, pairs, params): mScales = params["mScales"] Q_local = params["Q_local"][map_atomtype] - c0, c6_list = compute_leading_terms(positions, box) - Q_local = Q_local.at[:,0].set(c0) if self.lpol: pScales = params["pScales"] dScales = params["dScales"] @@ -2399,33 +2396,3 @@ def render(self, filename): tree = ET.ElementTree(root) tree.write(filename) - -def compute_leading_terms(positions,box): - n_atoms = len(positions) - c0 = jnp.zeros(n_atoms) - c6_list = jnp.zeros(n_atoms) - box_inv = jnp.linalg.inv(box) - O = positions[::3] - H1 = positions[1::3] - H2 = positions[2::3] - ROH1 = H1 - O - ROH2 = H2 - O - ROH1 = v_pbc_shift(ROH1, box, box_inv) - ROH2 = v_pbc_shift(ROH2, box, box_inv) - dROH1 = jnp.linalg.norm(ROH1, axis=1) - dROH2 = jnp.linalg.norm(ROH2, axis=1) - costh = jnp.sum(ROH1 * ROH2, axis=1) / (dROH1 * dROH2) - angle = jnp.arccos(costh)*180/jnp.pi - dipole = -0.016858755+0.002287251*angle + 0.239667591*dROH1 + (-0.070483437)*dROH2 - charge_H = dipole/dROH1 - charge_O=charge_H*(-2) - C6_H = (-2.36066199 + (-0.007049238)*angle + 1.949429648*dROH1+ 2.097120784*dROH2) * 0.529**6 * 2625.5 - C6_O = (-8.641301261 + 0.093247893*angle + 11.90395358*(dROH1+ dROH2)) * 0.529**6 * 2625.5 - C6_H = trim_val_0(C6_H) - c0 = c0.at[::3].set(charge_O) - c0 = c0.at[1::3].set(charge_H) - c0 = c0.at[2::3].set(charge_H) - c6_list = c6_list.at[::3].set(jnp.sqrt(C6_O)) - c6_list = c6_list.at[1::3].set(jnp.sqrt(C6_H)) - c6_list = c6_list.at[2::3].set(jnp.sqrt(C6_H)) - return c0, c6_list diff --git a/examples/water_fullpol/run.py b/examples/water_fullpol/run.py index d5911b9b5..10196ab6e 100755 --- a/examples/water_fullpol/run.py +++ b/examples/water_fullpol/run.py @@ -37,7 +37,7 @@ print('#', E_pme, 'kJ/mol') print('# Dispersion+Damping Energy:') print('#', E_disp, 'kJ/mol') - + sys.exit() # compare induced dipole with mpid with open('mpid_dip.pickle', 'rb') as ifile: U_ind_mpid = pickle.load(ifile) * 10 diff --git a/examples/water_pol_1024/run.py b/examples/water_pol_1024/run.py index 5346365d9..42614c286 100755 --- a/examples/water_pol_1024/run.py +++ b/examples/water_pol_1024/run.py @@ -148,10 +148,7 @@ def get_line_context(file_path, line_number): # E = pme_force.get_energy(positions, box, pairs, Q_local, mScales, pScales, dScales) E = pot_pme(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, U_init=pme_force.U_ind) grad_params = grad(pot_pme, argnums=(3,4,5,6,7,8,9))(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, pme_force.U_ind) - # print(E) + print(E) U_ind = pme_force.U_ind # compare U_ind with reference - for i in range(1024): - for j in range(3): - print(Uind_global[i*3, j], Uind_global[i*3, j], U_ind[i*3, j]) diff --git a/examples/water_pol_1024/waterbox_31ang.pdb b/examples/water_pol_1024/waterbox_31ang.pdb new file mode 100644 index 000000000..75a37cddc --- /dev/null +++ b/examples/water_pol_1024/waterbox_31ang.pdb @@ -0,0 +1,2994 @@ +REMARK 1 CREATED WITH OPENMM 7.3, 2018-10-03 +CRYST1 31.289 31.289 31.289 90.00 90.00 90.00 P 1 1 +MODEL 1 +HETATM 1 O HOH A 1 13.456 4.796 20.377 1.00 0.00 O +HETATM 2 H1 HOH A 1 13.668 5.665 20.719 1.00 0.00 H +HETATM 3 H2 HOH A 1 14.293 4.448 20.071 1.00 0.00 H +HETATM 4 O HOH A 2 24.419 29.975 18.156 1.00 0.00 O +HETATM 5 H1 HOH A 2 23.851 30.565 18.652 1.00 0.00 H +HETATM 6 H2 HOH A 2 25.254 29.997 18.624 1.00 0.00 H +HETATM 7 O HOH A 3 22.190 14.999 29.648 1.00 0.00 O +HETATM 8 H1 HOH A 3 22.049 14.768 28.730 1.00 0.00 H +HETATM 9 H2 HOH A 3 23.141 14.970 29.759 1.00 0.00 H +HETATM 10 O HOH A 4 27.168 18.437 12.324 1.00 0.00 O +HETATM 11 H1 HOH A 4 27.177 18.988 11.541 1.00 0.00 H +HETATM 12 H2 HOH A 4 27.951 17.892 12.242 1.00 0.00 H +HETATM 13 O HOH A 5 23.309 30.046 27.529 1.00 0.00 O +HETATM 14 H1 HOH A 5 23.164 30.839 28.044 1.00 0.00 H +HETATM 15 H2 HOH A 5 23.326 30.348 26.621 1.00 0.00 H +HETATM 16 O HOH A 6 12.932 16.155 23.563 1.00 0.00 O +HETATM 17 H1 HOH A 6 13.454 16.459 24.306 1.00 0.00 H +HETATM 18 H2 HOH A 6 13.363 15.348 23.281 1.00 0.00 H +HETATM 19 O HOH A 7 21.356 21.953 8.738 1.00 0.00 O +HETATM 20 H1 HOH A 7 21.663 21.067 8.547 1.00 0.00 H +HETATM 21 H2 HOH A 7 20.539 21.825 9.221 1.00 0.00 H +HETATM 22 O HOH A 8 5.390 20.576 23.613 1.00 0.00 O +HETATM 23 H1 HOH A 8 6.289 20.371 23.872 1.00 0.00 H +HETATM 24 H2 HOH A 8 4.987 19.722 23.451 1.00 0.00 H +HETATM 25 O HOH A 9 29.018 10.309 4.518 1.00 0.00 O +HETATM 26 H1 HOH A 9 28.785 9.485 4.946 1.00 0.00 H +HETATM 27 H2 HOH A 9 28.184 10.668 4.217 1.00 0.00 H +HETATM 28 O HOH A 10 19.652 28.190 18.516 1.00 0.00 O +HETATM 29 H1 HOH A 10 20.198 28.968 18.629 1.00 0.00 H +HETATM 30 H2 HOH A 10 19.734 27.716 19.343 1.00 0.00 H +HETATM 31 O HOH A 11 0.669 4.849 19.074 1.00 0.00 O +HETATM 32 H1 HOH A 11 1.309 4.141 18.997 1.00 0.00 H +HETATM 33 H2 HOH A 11 0.799 5.195 19.957 1.00 0.00 H +HETATM 34 O HOH A 12 22.887 29.462 6.831 1.00 0.00 O +HETATM 35 H1 HOH A 12 22.626 28.796 7.467 1.00 0.00 H +HETATM 36 H2 HOH A 12 23.531 29.023 6.276 1.00 0.00 H +HETATM 37 O HOH A 13 3.059 4.610 11.151 1.00 0.00 O +HETATM 38 H1 HOH A 13 3.025 3.654 11.128 1.00 0.00 H +HETATM 39 H2 HOH A 13 2.795 4.881 10.272 1.00 0.00 H +HETATM 40 O HOH A 14 7.239 9.116 9.274 1.00 0.00 O +HETATM 41 H1 HOH A 14 7.943 9.761 9.343 1.00 0.00 H +HETATM 42 H2 HOH A 14 7.636 8.296 9.569 1.00 0.00 H +HETATM 43 O HOH A 15 0.978 30.682 23.146 1.00 0.00 O +HETATM 44 H1 HOH A 15 0.925 30.323 22.260 1.00 0.00 H +HETATM 45 H2 HOH A 15 1.055 29.914 23.712 1.00 0.00 H +HETATM 46 O HOH A 16 3.291 24.155 1.730 1.00 0.00 O +HETATM 47 H1 HOH A 16 3.291 24.698 0.942 1.00 0.00 H +HETATM 48 H2 HOH A 16 4.194 23.850 1.812 1.00 0.00 H +HETATM 49 O HOH A 17 2.753 14.080 3.563 1.00 0.00 O +HETATM 50 H1 HOH A 17 1.835 13.864 3.402 1.00 0.00 H +HETATM 51 H2 HOH A 17 3.131 14.191 2.690 1.00 0.00 H +HETATM 52 O HOH A 18 4.395 9.329 22.150 1.00 0.00 O +HETATM 53 H1 HOH A 18 5.098 8.845 21.717 1.00 0.00 H +HETATM 54 H2 HOH A 18 4.804 10.149 22.428 1.00 0.00 H +HETATM 55 O HOH A 19 29.722 20.370 15.360 1.00 0.00 O +HETATM 56 H1 HOH A 19 29.975 21.173 15.815 1.00 0.00 H +HETATM 57 H2 HOH A 19 29.756 19.691 16.034 1.00 0.00 H +HETATM 58 O HOH A 20 24.188 13.217 25.534 1.00 0.00 O +HETATM 59 H1 HOH A 20 24.608 12.512 26.026 1.00 0.00 H +HETATM 60 H2 HOH A 20 24.359 13.005 24.616 1.00 0.00 H +HETATM 61 O HOH A 21 10.873 6.357 13.897 1.00 0.00 O +HETATM 62 H1 HOH A 21 11.162 5.621 13.358 1.00 0.00 H +HETATM 63 H2 HOH A 21 10.048 6.064 14.282 1.00 0.00 H +HETATM 64 O HOH A 22 25.864 30.247 8.937 1.00 0.00 O +HETATM 65 H1 HOH A 22 26.606 30.228 9.541 1.00 0.00 H +HETATM 66 H2 HOH A 22 25.100 30.375 9.499 1.00 0.00 H +HETATM 67 O HOH A 23 12.993 29.097 30.020 1.00 0.00 O +HETATM 68 H1 HOH A 23 13.126 28.862 29.101 1.00 0.00 H +HETATM 69 H2 HOH A 23 13.797 29.551 30.271 1.00 0.00 H +HETATM 70 O HOH A 24 2.449 10.978 25.530 1.00 0.00 O +HETATM 71 H1 HOH A 24 1.762 10.349 25.752 1.00 0.00 H +HETATM 72 H2 HOH A 24 2.023 11.833 25.597 1.00 0.00 H +HETATM 73 O HOH A 25 25.299 21.163 15.549 1.00 0.00 O +HETATM 74 H1 HOH A 25 25.990 20.982 14.913 1.00 0.00 H +HETATM 75 H2 HOH A 25 25.765 21.414 16.346 1.00 0.00 H +HETATM 76 O HOH A 26 10.680 2.946 22.849 1.00 0.00 O +HETATM 77 H1 HOH A 26 10.493 2.091 22.461 1.00 0.00 H +HETATM 78 H2 HOH A 26 11.624 2.937 23.006 1.00 0.00 H +HETATM 79 O HOH A 27 12.916 28.346 14.271 1.00 0.00 O +HETATM 80 H1 HOH A 27 12.777 29.089 13.684 1.00 0.00 H +HETATM 81 H2 HOH A 27 13.865 28.221 14.279 1.00 0.00 H +HETATM 82 O HOH A 28 30.264 5.762 6.046 1.00 0.00 O +HETATM 83 H1 HOH A 28 30.612 5.278 6.795 1.00 0.00 H +HETATM 84 H2 HOH A 28 29.445 5.316 5.831 1.00 0.00 H +HETATM 85 O HOH A 29 19.355 14.819 13.560 1.00 0.00 O +HETATM 86 H1 HOH A 29 19.839 14.608 12.761 1.00 0.00 H +HETATM 87 H2 HOH A 29 20.028 14.889 14.237 1.00 0.00 H +HETATM 88 O HOH A 30 2.288 23.375 8.407 1.00 0.00 O +HETATM 89 H1 HOH A 30 2.636 22.980 7.608 1.00 0.00 H +HETATM 90 H2 HOH A 30 1.725 24.085 8.098 1.00 0.00 H +HETATM 91 O HOH A 31 10.076 17.140 15.285 1.00 0.00 O +HETATM 92 H1 HOH A 31 9.330 16.768 15.756 1.00 0.00 H +HETATM 93 H2 HOH A 31 9.932 18.086 15.316 1.00 0.00 H +HETATM 94 O HOH A 32 1.495 27.136 5.446 1.00 0.00 O +HETATM 95 H1 HOH A 32 1.672 26.714 4.605 1.00 0.00 H +HETATM 96 H2 HOH A 32 2.148 27.833 5.507 1.00 0.00 H +HETATM 97 O HOH A 33 11.600 23.937 4.233 1.00 0.00 O +HETATM 98 H1 HOH A 33 10.767 24.149 4.655 1.00 0.00 H +HETATM 99 H2 HOH A 33 12.040 23.352 4.849 1.00 0.00 H +HETATM 100 O HOH A 34 12.183 10.145 19.462 1.00 0.00 O +HETATM 101 H1 HOH A 34 13.076 9.841 19.300 1.00 0.00 H +HETATM 102 H2 HOH A 34 11.633 9.574 18.925 1.00 0.00 H +HETATM 103 O HOH A 35 26.457 28.570 6.839 1.00 0.00 O +HETATM 104 H1 HOH A 35 26.296 29.295 7.443 1.00 0.00 H +HETATM 105 H2 HOH A 35 25.768 28.650 6.179 1.00 0.00 H +HETATM 106 O HOH A 36 2.110 17.615 25.797 1.00 0.00 O +HETATM 107 H1 HOH A 36 1.814 18.037 24.990 1.00 0.00 H +HETATM 108 H2 HOH A 36 1.320 17.219 26.164 1.00 0.00 H +HETATM 109 O HOH A 37 27.631 1.239 12.409 1.00 0.00 O +HETATM 110 H1 HOH A 37 28.139 1.489 13.182 1.00 0.00 H +HETATM 111 H2 HOH A 37 27.117 0.484 12.694 1.00 0.00 H +HETATM 112 O HOH A 38 20.210 11.068 28.099 1.00 0.00 O +HETATM 113 H1 HOH A 38 19.678 10.367 28.475 1.00 0.00 H +HETATM 114 H2 HOH A 38 19.738 11.871 28.318 1.00 0.00 H +HETATM 115 O HOH A 39 15.021 21.131 13.114 1.00 0.00 O +HETATM 116 H1 HOH A 39 15.452 20.707 12.372 1.00 0.00 H +HETATM 117 H2 HOH A 39 14.390 21.730 12.715 1.00 0.00 H +HETATM 118 O HOH A 40 1.186 6.785 17.092 1.00 0.00 O +HETATM 119 H1 HOH A 40 0.821 6.095 17.646 1.00 0.00 H +HETATM 120 H2 HOH A 40 2.128 6.753 17.256 1.00 0.00 H +HETATM 121 O HOH A 41 2.844 1.838 30.667 1.00 0.00 O +HETATM 122 H1 HOH A 41 2.511 2.726 30.796 1.00 0.00 H +HETATM 123 H2 HOH A 41 3.754 1.960 30.396 1.00 0.00 H +HETATM 124 O HOH A 42 1.317 17.349 29.103 1.00 0.00 O +HETATM 125 H1 HOH A 42 1.508 18.279 29.230 1.00 0.00 H +HETATM 126 H2 HOH A 42 0.444 17.335 28.711 1.00 0.00 H +HETATM 127 O HOH A 43 0.679 21.318 24.498 1.00 0.00 O +HETATM 128 H1 HOH A 43 0.942 20.422 24.289 1.00 0.00 H +HETATM 129 H2 HOH A 43 1.407 21.669 25.010 1.00 0.00 H +HETATM 130 O HOH A 44 27.859 25.212 28.500 1.00 0.00 O +HETATM 131 H1 HOH A 44 28.146 24.392 28.903 1.00 0.00 H +HETATM 132 H2 HOH A 44 28.479 25.358 27.785 1.00 0.00 H +HETATM 133 O HOH A 45 29.107 8.136 0.313 1.00 0.00 O +HETATM 134 H1 HOH A 45 28.598 8.942 0.403 1.00 0.00 H +HETATM 135 H2 HOH A 45 28.764 7.724 -0.480 1.00 0.00 H +HETATM 136 O HOH A 46 11.194 24.009 20.580 1.00 0.00 O +HETATM 137 H1 HOH A 46 10.779 23.959 21.441 1.00 0.00 H +HETATM 138 H2 HOH A 46 11.721 24.807 20.613 1.00 0.00 H +HETATM 139 O HOH A 47 16.895 1.764 22.784 1.00 0.00 O +HETATM 140 H1 HOH A 47 17.038 2.626 22.393 1.00 0.00 H +HETATM 141 H2 HOH A 47 17.745 1.328 22.721 1.00 0.00 H +HETATM 142 O HOH A 48 13.802 15.107 1.054 1.00 0.00 O +HETATM 143 H1 HOH A 48 14.637 14.642 1.001 1.00 0.00 H +HETATM 144 H2 HOH A 48 13.751 15.602 0.236 1.00 0.00 H +HETATM 145 O HOH A 49 18.136 12.657 14.221 1.00 0.00 O +HETATM 146 H1 HOH A 49 18.311 13.585 14.062 1.00 0.00 H +HETATM 147 H2 HOH A 49 18.686 12.198 13.586 1.00 0.00 H +HETATM 148 O HOH A 50 26.910 16.734 19.333 1.00 0.00 O +HETATM 149 H1 HOH A 50 27.632 16.108 19.281 1.00 0.00 H +HETATM 150 H2 HOH A 50 26.126 16.212 19.165 1.00 0.00 H +HETATM 151 O HOH A 51 22.810 13.536 22.521 1.00 0.00 O +HETATM 152 H1 HOH A 51 22.710 14.468 22.713 1.00 0.00 H +HETATM 153 H2 HOH A 51 22.018 13.131 22.875 1.00 0.00 H +HETATM 154 O HOH A 52 17.688 9.296 3.533 1.00 0.00 O +HETATM 155 H1 HOH A 52 18.465 9.825 3.350 1.00 0.00 H +HETATM 156 H2 HOH A 52 18.035 8.443 3.796 1.00 0.00 H +HETATM 157 O HOH A 53 23.003 22.354 15.044 1.00 0.00 O +HETATM 158 H1 HOH A 53 23.839 21.962 15.295 1.00 0.00 H +HETATM 159 H2 HOH A 53 22.819 22.991 15.734 1.00 0.00 H +HETATM 160 O HOH A 54 15.187 4.700 4.641 1.00 0.00 O +HETATM 161 H1 HOH A 54 14.704 3.895 4.454 1.00 0.00 H +HETATM 162 H2 HOH A 54 14.631 5.174 5.260 1.00 0.00 H +HETATM 163 O HOH A 55 4.374 20.841 0.006 1.00 0.00 O +HETATM 164 H1 HOH A 55 4.168 20.337 0.793 1.00 0.00 H +HETATM 165 H2 HOH A 55 5.219 21.249 0.197 1.00 0.00 H +HETATM 166 O HOH A 56 22.101 3.508 18.782 1.00 0.00 O +HETATM 167 H1 HOH A 56 21.960 4.413 18.507 1.00 0.00 H +HETATM 168 H2 HOH A 56 22.114 3.008 17.966 1.00 0.00 H +HETATM 169 O HOH A 57 25.510 25.926 3.875 1.00 0.00 O +HETATM 170 H1 HOH A 57 25.574 26.371 3.031 1.00 0.00 H +HETATM 171 H2 HOH A 57 26.136 25.204 3.814 1.00 0.00 H +HETATM 172 O HOH A 58 15.961 14.814 4.586 1.00 0.00 O +HETATM 173 H1 HOH A 58 15.598 15.601 4.180 1.00 0.00 H +HETATM 174 H2 HOH A 58 15.215 14.404 5.024 1.00 0.00 H +HETATM 175 O HOH A 59 24.243 2.457 10.886 1.00 0.00 O +HETATM 176 H1 HOH A 59 24.410 2.484 9.944 1.00 0.00 H +HETATM 177 H2 HOH A 59 24.400 1.546 11.132 1.00 0.00 H +HETATM 178 O HOH A 60 24.783 23.283 22.104 1.00 0.00 O +HETATM 179 H1 HOH A 60 25.149 23.987 21.568 1.00 0.00 H +HETATM 180 H2 HOH A 60 23.999 23.664 22.498 1.00 0.00 H +HETATM 181 O HOH A 61 23.939 4.439 22.779 1.00 0.00 O +HETATM 182 H1 HOH A 61 24.035 5.188 22.191 1.00 0.00 H +HETATM 183 H2 HOH A 61 24.507 3.765 22.404 1.00 0.00 H +HETATM 184 O HOH A 62 16.622 28.088 5.727 1.00 0.00 O +HETATM 185 H1 HOH A 62 17.113 27.624 5.048 1.00 0.00 H +HETATM 186 H2 HOH A 62 15.861 28.446 5.270 1.00 0.00 H +HETATM 187 O HOH A 63 1.574 8.527 11.379 1.00 0.00 O +HETATM 188 H1 HOH A 63 1.337 9.193 12.024 1.00 0.00 H +HETATM 189 H2 HOH A 63 1.843 7.772 11.902 1.00 0.00 H +HETATM 190 O HOH A 64 3.556 28.966 5.821 1.00 0.00 O +HETATM 191 H1 HOH A 64 4.235 28.670 5.215 1.00 0.00 H +HETATM 192 H2 HOH A 64 4.037 29.381 6.537 1.00 0.00 H +HETATM 193 O HOH A 65 16.647 20.683 8.498 1.00 0.00 O +HETATM 194 H1 HOH A 65 16.551 21.541 8.085 1.00 0.00 H +HETATM 195 H2 HOH A 65 16.510 20.057 7.787 1.00 0.00 H +HETATM 196 O HOH A 66 21.790 25.724 3.419 1.00 0.00 O +HETATM 197 H1 HOH A 66 22.451 25.247 3.922 1.00 0.00 H +HETATM 198 H2 HOH A 66 21.313 26.234 4.074 1.00 0.00 H +HETATM 199 O HOH A 67 18.558 17.268 20.306 1.00 0.00 O +HETATM 200 H1 HOH A 67 18.217 16.402 20.528 1.00 0.00 H +HETATM 201 H2 HOH A 67 17.780 17.792 20.115 1.00 0.00 H +HETATM 202 O HOH A 68 9.796 25.906 0.884 1.00 0.00 O +HETATM 203 H1 HOH A 68 9.508 26.089 -0.010 1.00 0.00 H +HETATM 204 H2 HOH A 68 10.501 26.534 1.043 1.00 0.00 H +HETATM 205 O HOH A 69 19.253 20.817 23.504 1.00 0.00 O +HETATM 206 H1 HOH A 69 18.327 20.929 23.718 1.00 0.00 H +HETATM 207 H2 HOH A 69 19.544 20.096 24.062 1.00 0.00 H +HETATM 208 O HOH A 70 10.054 16.019 18.556 1.00 0.00 O +HETATM 209 H1 HOH A 70 10.667 16.753 18.583 1.00 0.00 H +HETATM 210 H2 HOH A 70 10.582 15.275 18.267 1.00 0.00 H +HETATM 211 O HOH A 71 1.412 21.087 19.958 1.00 0.00 O +HETATM 212 H1 HOH A 71 0.572 21.525 19.817 1.00 0.00 H +HETATM 213 H2 HOH A 71 1.969 21.758 20.353 1.00 0.00 H +HETATM 214 O HOH A 72 0.200 21.513 8.790 1.00 0.00 O +HETATM 215 H1 HOH A 72 0.780 22.237 8.551 1.00 0.00 H +HETATM 216 H2 HOH A 72 0.716 20.726 8.618 1.00 0.00 H +HETATM 217 O HOH A 73 9.276 4.405 24.647 1.00 0.00 O +HETATM 218 H1 HOH A 73 9.998 4.798 25.138 1.00 0.00 H +HETATM 219 H2 HOH A 73 9.699 3.966 23.909 1.00 0.00 H +HETATM 220 O HOH A 74 8.226 29.287 22.232 1.00 0.00 O +HETATM 221 H1 HOH A 74 7.393 29.239 22.703 1.00 0.00 H +HETATM 222 H2 HOH A 74 8.587 28.403 22.292 1.00 0.00 H +HETATM 223 O HOH A 75 23.254 9.550 25.472 1.00 0.00 O +HETATM 224 H1 HOH A 75 23.915 9.910 26.063 1.00 0.00 H +HETATM 225 H2 HOH A 75 23.127 8.650 25.772 1.00 0.00 H +HETATM 226 O HOH A 76 20.720 22.897 22.227 1.00 0.00 O +HETATM 227 H1 HOH A 76 20.256 22.893 21.390 1.00 0.00 H +HETATM 228 H2 HOH A 76 20.111 22.488 22.841 1.00 0.00 H +HETATM 229 O HOH A 77 15.570 28.222 14.486 1.00 0.00 O +HETATM 230 H1 HOH A 77 16.131 28.322 15.255 1.00 0.00 H +HETATM 231 H2 HOH A 77 15.772 27.348 14.153 1.00 0.00 H +HETATM 232 O HOH A 78 26.451 4.453 19.658 1.00 0.00 O +HETATM 233 H1 HOH A 78 26.786 3.754 19.096 1.00 0.00 H +HETATM 234 H2 HOH A 78 26.585 5.253 19.151 1.00 0.00 H +HETATM 235 O HOH A 79 27.903 16.278 5.634 1.00 0.00 O +HETATM 236 H1 HOH A 79 27.115 16.318 5.091 1.00 0.00 H +HETATM 237 H2 HOH A 79 28.528 16.853 5.193 1.00 0.00 H +HETATM 238 O HOH A 80 21.809 19.415 8.068 1.00 0.00 O +HETATM 239 H1 HOH A 80 21.601 19.041 8.924 1.00 0.00 H +HETATM 240 H2 HOH A 80 22.021 18.659 7.521 1.00 0.00 H +HETATM 241 O HOH A 81 12.020 2.939 17.490 1.00 0.00 O +HETATM 242 H1 HOH A 81 11.350 2.932 18.173 1.00 0.00 H +HETATM 243 H2 HOH A 81 11.526 2.936 16.670 1.00 0.00 H +HETATM 244 O HOH A 82 30.447 12.609 5.180 1.00 0.00 O +HETATM 245 H1 HOH A 82 29.813 11.909 5.025 1.00 0.00 H +HETATM 246 H2 HOH A 82 30.716 12.887 4.305 1.00 0.00 H +HETATM 247 O HOH A 83 0.270 28.627 29.534 1.00 0.00 O +HETATM 248 H1 HOH A 83 0.687 29.458 29.306 1.00 0.00 H +HETATM 249 H2 HOH A 83 -0.592 28.876 29.869 1.00 0.00 H +HETATM 250 O HOH A 84 22.880 19.885 20.318 1.00 0.00 O +HETATM 251 H1 HOH A 84 23.057 19.275 19.602 1.00 0.00 H +HETATM 252 H2 HOH A 84 21.935 19.822 20.458 1.00 0.00 H +HETATM 253 O HOH A 85 30.157 30.287 8.821 1.00 0.00 O +HETATM 254 H1 HOH A 85 29.857 29.832 8.034 1.00 0.00 H +HETATM 255 H2 HOH A 85 30.365 31.172 8.522 1.00 0.00 H +HETATM 256 O HOH A 86 4.413 4.574 6.796 1.00 0.00 O +HETATM 257 H1 HOH A 86 4.601 5.147 6.053 1.00 0.00 H +HETATM 258 H2 HOH A 86 5.217 4.071 6.922 1.00 0.00 H +HETATM 259 O HOH A 87 7.869 24.948 14.844 1.00 0.00 O +HETATM 260 H1 HOH A 87 7.254 24.820 14.122 1.00 0.00 H +HETATM 261 H2 HOH A 87 8.191 25.842 14.731 1.00 0.00 H +HETATM 262 O HOH A 88 22.678 12.944 14.590 1.00 0.00 O +HETATM 263 H1 HOH A 88 22.212 13.768 14.734 1.00 0.00 H +HETATM 264 H2 HOH A 88 23.581 13.208 14.410 1.00 0.00 H +HETATM 265 O HOH A 89 29.941 28.900 16.340 1.00 0.00 O +HETATM 266 H1 HOH A 89 30.331 28.087 16.018 1.00 0.00 H +HETATM 267 H2 HOH A 89 30.174 29.554 15.681 1.00 0.00 H +HETATM 268 O HOH A 90 3.308 17.227 0.357 1.00 0.00 O +HETATM 269 H1 HOH A 90 3.328 16.300 0.596 1.00 0.00 H +HETATM 270 H2 HOH A 90 2.633 17.285 -0.320 1.00 0.00 H +HETATM 271 O HOH A 91 25.347 20.324 6.420 1.00 0.00 O +HETATM 272 H1 HOH A 91 25.329 19.694 7.141 1.00 0.00 H +HETATM 273 H2 HOH A 91 26.163 20.134 5.957 1.00 0.00 H +HETATM 274 O HOH A 92 10.071 23.612 22.955 1.00 0.00 O +HETATM 275 H1 HOH A 92 9.532 22.852 23.176 1.00 0.00 H +HETATM 276 H2 HOH A 92 9.716 24.322 23.490 1.00 0.00 H +HETATM 277 O HOH A 93 6.724 10.093 28.872 1.00 0.00 O +HETATM 278 H1 HOH A 93 6.122 10.832 28.959 1.00 0.00 H +HETATM 279 H2 HOH A 93 6.155 9.332 28.759 1.00 0.00 H +HETATM 280 O HOH A 94 9.614 12.910 23.956 1.00 0.00 O +HETATM 281 H1 HOH A 94 10.316 12.474 24.440 1.00 0.00 H +HETATM 282 H2 HOH A 94 9.994 13.747 23.687 1.00 0.00 H +HETATM 283 O HOH A 95 24.586 25.398 11.251 1.00 0.00 O +HETATM 284 H1 HOH A 95 24.321 24.634 10.740 1.00 0.00 H +HETATM 285 H2 HOH A 95 25.055 25.953 10.628 1.00 0.00 H +HETATM 286 O HOH A 96 3.213 21.952 6.229 1.00 0.00 O +HETATM 287 H1 HOH A 96 2.454 22.019 5.649 1.00 0.00 H +HETATM 288 H2 HOH A 96 3.938 22.312 5.717 1.00 0.00 H +HETATM 289 O HOH A 97 2.374 22.324 15.959 1.00 0.00 O +HETATM 290 H1 HOH A 97 3.116 22.331 16.564 1.00 0.00 H +HETATM 291 H2 HOH A 97 1.606 22.225 16.521 1.00 0.00 H +HETATM 292 O HOH A 98 29.705 18.032 4.675 1.00 0.00 O +HETATM 293 H1 HOH A 98 30.346 17.628 5.259 1.00 0.00 H +HETATM 294 H2 HOH A 98 30.106 17.983 3.807 1.00 0.00 H +HETATM 295 O HOH A 99 11.773 27.797 1.089 1.00 0.00 O +HETATM 296 H1 HOH A 99 12.369 27.368 1.703 1.00 0.00 H +HETATM 297 H2 HOH A 99 12.345 28.160 0.413 1.00 0.00 H +HETATM 298 O HOH A 100 7.683 7.004 16.954 1.00 0.00 O +HETATM 299 H1 HOH A 100 8.288 7.744 16.899 1.00 0.00 H +HETATM 300 H2 HOH A 100 6.936 7.342 17.448 1.00 0.00 H +HETATM 301 O HOH A 101 3.196 7.397 26.946 1.00 0.00 O +HETATM 302 H1 HOH A 101 3.282 7.830 26.097 1.00 0.00 H +HETATM 303 H2 HOH A 101 2.274 7.504 27.178 1.00 0.00 H +HETATM 304 O HOH A 102 14.194 24.970 22.781 1.00 0.00 O +HETATM 305 H1 HOH A 102 13.680 25.729 23.056 1.00 0.00 H +HETATM 306 H2 HOH A 102 15.035 25.075 23.227 1.00 0.00 H +HETATM 307 O HOH A 103 20.056 14.284 25.889 1.00 0.00 O +HETATM 308 H1 HOH A 103 20.955 14.388 26.202 1.00 0.00 H +HETATM 309 H2 HOH A 103 19.989 14.886 25.148 1.00 0.00 H +HETATM 310 O HOH A 104 5.377 17.383 3.970 1.00 0.00 O +HETATM 311 H1 HOH A 104 4.867 16.663 4.341 1.00 0.00 H +HETATM 312 H2 HOH A 104 6.235 17.001 3.788 1.00 0.00 H +HETATM 313 O HOH A 105 14.269 1.607 14.671 1.00 0.00 O +HETATM 314 H1 HOH A 105 13.381 1.507 14.327 1.00 0.00 H +HETATM 315 H2 HOH A 105 14.156 1.623 15.622 1.00 0.00 H +HETATM 316 O HOH A 106 28.968 16.929 29.993 1.00 0.00 O +HETATM 317 H1 HOH A 106 29.040 17.656 29.374 1.00 0.00 H +HETATM 318 H2 HOH A 106 28.459 17.285 30.721 1.00 0.00 H +HETATM 319 O HOH A 107 29.651 25.779 2.756 1.00 0.00 O +HETATM 320 H1 HOH A 107 29.802 25.376 1.901 1.00 0.00 H +HETATM 321 H2 HOH A 107 30.519 25.824 3.157 1.00 0.00 H +HETATM 322 O HOH A 108 26.549 2.612 1.491 1.00 0.00 O +HETATM 323 H1 HOH A 108 27.503 2.691 1.462 1.00 0.00 H +HETATM 324 H2 HOH A 108 26.269 3.302 2.092 1.00 0.00 H +HETATM 325 O HOH A 109 13.034 20.062 28.823 1.00 0.00 O +HETATM 326 H1 HOH A 109 12.230 19.887 29.312 1.00 0.00 H +HETATM 327 H2 HOH A 109 13.337 20.908 29.154 1.00 0.00 H +HETATM 328 O HOH A 110 19.955 9.254 15.043 1.00 0.00 O +HETATM 329 H1 HOH A 110 19.984 9.323 14.089 1.00 0.00 H +HETATM 330 H2 HOH A 110 20.320 8.389 15.233 1.00 0.00 H +HETATM 331 O HOH A 111 3.529 8.464 24.508 1.00 0.00 O +HETATM 332 H1 HOH A 111 3.232 9.295 24.880 1.00 0.00 H +HETATM 333 H2 HOH A 111 3.941 8.706 23.679 1.00 0.00 H +HETATM 334 O HOH A 112 7.726 13.426 1.148 1.00 0.00 O +HETATM 335 H1 HOH A 112 8.106 13.540 2.019 1.00 0.00 H +HETATM 336 H2 HOH A 112 6.852 13.072 1.312 1.00 0.00 H +HETATM 337 O HOH A 113 25.704 27.350 26.305 1.00 0.00 O +HETATM 338 H1 HOH A 113 25.504 28.053 26.924 1.00 0.00 H +HETATM 339 H2 HOH A 113 24.962 26.750 26.376 1.00 0.00 H +HETATM 340 O HOH A 114 23.468 7.209 26.564 1.00 0.00 O +HETATM 341 H1 HOH A 114 24.039 6.584 26.117 1.00 0.00 H +HETATM 342 H2 HOH A 114 23.847 7.298 27.438 1.00 0.00 H +HETATM 343 O HOH A 115 13.335 18.441 5.418 1.00 0.00 O +HETATM 344 H1 HOH A 115 13.442 18.774 4.527 1.00 0.00 H +HETATM 345 H2 HOH A 115 12.721 19.050 5.829 1.00 0.00 H +HETATM 346 O HOH A 116 14.236 15.991 29.467 1.00 0.00 O +HETATM 347 H1 HOH A 116 14.913 15.844 28.806 1.00 0.00 H +HETATM 348 H2 HOH A 116 13.418 16.015 28.971 1.00 0.00 H +HETATM 349 O HOH A 117 1.420 28.424 24.518 1.00 0.00 O +HETATM 350 H1 HOH A 117 2.092 27.921 24.058 1.00 0.00 H +HETATM 351 H2 HOH A 117 1.851 28.725 25.318 1.00 0.00 H +HETATM 352 O HOH A 118 26.438 1.993 15.519 1.00 0.00 O +HETATM 353 H1 HOH A 118 25.845 1.246 15.592 1.00 0.00 H +HETATM 354 H2 HOH A 118 26.026 2.563 14.869 1.00 0.00 H +HETATM 355 O HOH A 119 4.294 11.480 16.396 1.00 0.00 O +HETATM 356 H1 HOH A 119 4.350 12.172 15.737 1.00 0.00 H +HETATM 357 H2 HOH A 119 3.465 11.643 16.845 1.00 0.00 H +HETATM 358 O HOH A 120 8.600 20.667 8.402 1.00 0.00 O +HETATM 359 H1 HOH A 120 8.408 19.748 8.215 1.00 0.00 H +HETATM 360 H2 HOH A 120 7.806 20.997 8.823 1.00 0.00 H +HETATM 361 O HOH A 121 2.623 14.250 23.250 1.00 0.00 O +HETATM 362 H1 HOH A 121 3.166 14.928 23.654 1.00 0.00 H +HETATM 363 H2 HOH A 121 2.087 13.913 23.968 1.00 0.00 H +HETATM 364 O HOH A 122 12.179 12.304 0.749 1.00 0.00 O +HETATM 365 H1 HOH A 122 11.620 11.545 0.920 1.00 0.00 H +HETATM 366 H2 HOH A 122 11.568 13.033 0.644 1.00 0.00 H +HETATM 367 O HOH A 123 24.960 4.540 5.929 1.00 0.00 O +HETATM 368 H1 HOH A 123 24.124 4.109 6.106 1.00 0.00 H +HETATM 369 H2 HOH A 123 25.548 4.213 6.610 1.00 0.00 H +HETATM 370 O HOH A 124 10.033 9.899 21.226 1.00 0.00 O +HETATM 371 H1 HOH A 124 10.650 10.323 20.629 1.00 0.00 H +HETATM 372 H2 HOH A 124 10.002 8.989 20.933 1.00 0.00 H +HETATM 373 O HOH A 125 8.446 11.149 5.320 1.00 0.00 O +HETATM 374 H1 HOH A 125 9.230 10.722 4.976 1.00 0.00 H +HETATM 375 H2 HOH A 125 7.885 10.428 5.604 1.00 0.00 H +HETATM 376 O HOH A 126 21.417 26.696 29.950 1.00 0.00 O +HETATM 377 H1 HOH A 126 21.744 27.035 29.117 1.00 0.00 H +HETATM 378 H2 HOH A 126 21.204 25.780 29.769 1.00 0.00 H +HETATM 379 O HOH A 127 11.230 29.680 19.624 1.00 0.00 O +HETATM 380 H1 HOH A 127 11.981 29.647 19.030 1.00 0.00 H +HETATM 381 H2 HOH A 127 10.652 30.341 19.243 1.00 0.00 H +HETATM 382 O HOH A 128 23.172 17.916 18.604 1.00 0.00 O +HETATM 383 H1 HOH A 128 23.195 18.149 17.676 1.00 0.00 H +HETATM 384 H2 HOH A 128 23.680 17.107 18.661 1.00 0.00 H +HETATM 385 O HOH A 129 13.461 15.159 15.949 1.00 0.00 O +HETATM 386 H1 HOH A 129 14.171 15.777 15.774 1.00 0.00 H +HETATM 387 H2 HOH A 129 12.784 15.385 15.311 1.00 0.00 H +HETATM 388 O HOH A 130 13.006 27.414 22.895 1.00 0.00 O +HETATM 389 H1 HOH A 130 12.341 27.358 23.582 1.00 0.00 H +HETATM 390 H2 HOH A 130 12.509 27.376 22.078 1.00 0.00 H +HETATM 391 O HOH A 131 22.327 11.695 1.065 1.00 0.00 O +HETATM 392 H1 HOH A 131 22.685 11.779 0.181 1.00 0.00 H +HETATM 393 H2 HOH A 131 21.743 10.937 1.016 1.00 0.00 H +HETATM 394 O HOH A 132 12.104 16.870 13.617 1.00 0.00 O +HETATM 395 H1 HOH A 132 12.495 17.689 13.921 1.00 0.00 H +HETATM 396 H2 HOH A 132 11.297 16.786 14.126 1.00 0.00 H +HETATM 397 O HOH A 133 5.906 23.631 28.037 1.00 0.00 O +HETATM 398 H1 HOH A 133 5.696 24.470 27.628 1.00 0.00 H +HETATM 399 H2 HOH A 133 5.140 23.428 28.575 1.00 0.00 H +HETATM 400 O HOH A 134 27.303 20.582 13.994 1.00 0.00 O +HETATM 401 H1 HOH A 134 28.099 20.515 14.522 1.00 0.00 H +HETATM 402 H2 HOH A 134 27.223 19.727 13.572 1.00 0.00 H +HETATM 403 O HOH A 135 4.680 19.828 7.485 1.00 0.00 O +HETATM 404 H1 HOH A 135 4.906 20.431 8.194 1.00 0.00 H +HETATM 405 H2 HOH A 135 4.062 20.318 6.942 1.00 0.00 H +HETATM 406 O HOH A 136 2.752 5.318 8.669 1.00 0.00 O +HETATM 407 H1 HOH A 136 3.400 4.871 8.124 1.00 0.00 H +HETATM 408 H2 HOH A 136 3.038 6.232 8.681 1.00 0.00 H +HETATM 409 O HOH A 137 17.796 4.525 5.230 1.00 0.00 O +HETATM 410 H1 HOH A 137 17.976 3.675 4.829 1.00 0.00 H +HETATM 411 H2 HOH A 137 16.895 4.724 4.976 1.00 0.00 H +HETATM 412 O HOH A 138 2.400 17.247 17.071 1.00 0.00 O +HETATM 413 H1 HOH A 138 2.684 17.385 16.167 1.00 0.00 H +HETATM 414 H2 HOH A 138 2.544 18.091 17.499 1.00 0.00 H +HETATM 415 O HOH A 139 28.896 1.227 30.414 1.00 0.00 O +HETATM 416 H1 HOH A 139 28.878 0.283 30.573 1.00 0.00 H +HETATM 417 H2 HOH A 139 28.971 1.616 31.285 1.00 0.00 H +HETATM 418 O HOH A 140 22.428 14.768 26.893 1.00 0.00 O +HETATM 419 H1 HOH A 140 23.044 14.149 26.501 1.00 0.00 H +HETATM 420 H2 HOH A 140 22.894 15.604 26.890 1.00 0.00 H +HETATM 421 O HOH A 141 14.625 8.311 24.957 1.00 0.00 O +HETATM 422 H1 HOH A 141 15.269 8.661 25.572 1.00 0.00 H +HETATM 423 H2 HOH A 141 15.112 8.193 24.141 1.00 0.00 H +HETATM 424 O HOH A 142 22.568 23.673 17.422 1.00 0.00 O +HETATM 425 H1 HOH A 142 22.138 23.920 18.242 1.00 0.00 H +HETATM 426 H2 HOH A 142 23.139 22.943 17.661 1.00 0.00 H +HETATM 427 O HOH A 143 17.131 7.654 16.021 1.00 0.00 O +HETATM 428 H1 HOH A 143 16.282 7.618 16.461 1.00 0.00 H +HETATM 429 H2 HOH A 143 17.383 8.577 16.060 1.00 0.00 H +HETATM 430 O HOH A 144 11.541 1.943 13.514 1.00 0.00 O +HETATM 431 H1 HOH A 144 11.614 2.616 12.838 1.00 0.00 H +HETATM 432 H2 HOH A 144 11.017 2.351 14.203 1.00 0.00 H +HETATM 433 O HOH A 145 2.138 19.852 29.740 1.00 0.00 O +HETATM 434 H1 HOH A 145 2.962 20.239 30.036 1.00 0.00 H +HETATM 435 H2 HOH A 145 1.500 20.109 30.406 1.00 0.00 H +HETATM 436 O HOH A 146 26.348 9.147 19.700 1.00 0.00 O +HETATM 437 H1 HOH A 146 26.052 10.032 19.485 1.00 0.00 H +HETATM 438 H2 HOH A 146 26.115 9.033 20.621 1.00 0.00 H +HETATM 439 O HOH A 147 21.266 5.845 17.783 1.00 0.00 O +HETATM 440 H1 HOH A 147 20.332 5.949 17.965 1.00 0.00 H +HETATM 441 H2 HOH A 147 21.393 6.265 16.932 1.00 0.00 H +HETATM 442 O HOH A 148 3.508 12.468 11.739 1.00 0.00 O +HETATM 443 H1 HOH A 148 2.686 12.323 11.272 1.00 0.00 H +HETATM 444 H2 HOH A 148 3.736 11.610 12.097 1.00 0.00 H +HETATM 445 O HOH A 149 9.483 3.343 19.132 1.00 0.00 O +HETATM 446 H1 HOH A 149 8.693 3.715 18.741 1.00 0.00 H +HETATM 447 H2 HOH A 149 9.718 3.955 19.829 1.00 0.00 H +HETATM 448 O HOH A 150 22.268 3.789 6.311 1.00 0.00 O +HETATM 449 H1 HOH A 150 22.039 3.044 6.866 1.00 0.00 H +HETATM 450 H2 HOH A 150 22.322 3.424 5.428 1.00 0.00 H +HETATM 451 O HOH A 151 29.489 23.751 12.150 1.00 0.00 O +HETATM 452 H1 HOH A 151 29.559 22.866 11.792 1.00 0.00 H +HETATM 453 H2 HOH A 151 28.631 23.771 12.574 1.00 0.00 H +HETATM 454 O HOH A 152 1.085 25.125 12.060 1.00 0.00 O +HETATM 455 H1 HOH A 152 0.242 24.672 12.060 1.00 0.00 H +HETATM 456 H2 HOH A 152 1.451 24.950 12.927 1.00 0.00 H +HETATM 457 O HOH A 153 15.680 4.031 19.181 1.00 0.00 O +HETATM 458 H1 HOH A 153 16.135 3.195 19.075 1.00 0.00 H +HETATM 459 H2 HOH A 153 16.314 4.594 19.625 1.00 0.00 H +HETATM 460 O HOH A 154 30.248 11.512 29.785 1.00 0.00 O +HETATM 461 H1 HOH A 154 30.279 11.357 28.841 1.00 0.00 H +HETATM 462 H2 HOH A 154 29.317 11.472 30.004 1.00 0.00 H +HETATM 463 O HOH A 155 23.594 24.580 5.144 1.00 0.00 O +HETATM 464 H1 HOH A 155 23.918 24.235 5.975 1.00 0.00 H +HETATM 465 H2 HOH A 155 24.316 25.108 4.804 1.00 0.00 H +HETATM 466 O HOH A 156 28.068 12.631 25.934 1.00 0.00 O +HETATM 467 H1 HOH A 156 28.619 13.280 25.498 1.00 0.00 H +HETATM 468 H2 HOH A 156 27.758 12.065 25.227 1.00 0.00 H +HETATM 469 O HOH A 157 2.500 24.115 26.076 1.00 0.00 O +HETATM 470 H1 HOH A 157 2.877 23.242 25.969 1.00 0.00 H +HETATM 471 H2 HOH A 157 3.252 24.683 26.242 1.00 0.00 H +HETATM 472 O HOH A 158 17.971 14.792 17.746 1.00 0.00 O +HETATM 473 H1 HOH A 158 17.473 15.582 17.537 1.00 0.00 H +HETATM 474 H2 HOH A 158 17.332 14.082 17.687 1.00 0.00 H +HETATM 475 O HOH A 159 14.782 4.320 14.200 1.00 0.00 O +HETATM 476 H1 HOH A 159 14.584 4.691 15.060 1.00 0.00 H +HETATM 477 H2 HOH A 159 14.646 3.378 14.309 1.00 0.00 H +HETATM 478 O HOH A 160 14.964 19.485 26.801 1.00 0.00 O +HETATM 479 H1 HOH A 160 14.376 19.740 27.513 1.00 0.00 H +HETATM 480 H2 HOH A 160 14.661 19.991 26.047 1.00 0.00 H +HETATM 481 O HOH A 161 25.658 18.791 8.540 1.00 0.00 O +HETATM 482 H1 HOH A 161 26.144 19.328 9.166 1.00 0.00 H +HETATM 483 H2 HOH A 161 26.265 18.090 8.303 1.00 0.00 H +HETATM 484 O HOH A 162 10.442 31.020 22.020 1.00 0.00 O +HETATM 485 H1 HOH A 162 9.570 30.638 21.915 1.00 0.00 H +HETATM 486 H2 HOH A 162 10.966 30.615 21.329 1.00 0.00 H +HETATM 487 O HOH A 163 12.650 8.581 9.765 1.00 0.00 O +HETATM 488 H1 HOH A 163 11.896 8.224 10.235 1.00 0.00 H +HETATM 489 H2 HOH A 163 13.366 8.549 10.401 1.00 0.00 H +HETATM 490 O HOH A 164 14.137 8.050 11.844 1.00 0.00 O +HETATM 491 H1 HOH A 164 15.053 8.283 11.693 1.00 0.00 H +HETATM 492 H2 HOH A 164 13.830 8.688 12.488 1.00 0.00 H +HETATM 493 O HOH A 165 8.039 6.192 28.571 1.00 0.00 O +HETATM 494 H1 HOH A 165 8.473 7.025 28.388 1.00 0.00 H +HETATM 495 H2 HOH A 165 8.649 5.724 29.141 1.00 0.00 H +HETATM 496 O HOH A 166 29.264 5.967 24.964 1.00 0.00 O +HETATM 497 H1 HOH A 166 29.803 6.694 24.652 1.00 0.00 H +HETATM 498 H2 HOH A 166 29.504 5.231 24.401 1.00 0.00 H +HETATM 499 O HOH A 167 19.067 24.676 28.639 1.00 0.00 O +HETATM 500 H1 HOH A 167 18.428 24.009 28.890 1.00 0.00 H +HETATM 501 H2 HOH A 167 19.340 24.427 27.756 1.00 0.00 H +HETATM 502 O HOH A 168 6.872 30.072 27.251 1.00 0.00 O +HETATM 503 H1 HOH A 168 7.001 30.861 27.777 1.00 0.00 H +HETATM 504 H2 HOH A 168 6.317 30.355 26.525 1.00 0.00 H +HETATM 505 O HOH A 169 20.644 14.699 11.197 1.00 0.00 O +HETATM 506 H1 HOH A 169 21.519 14.670 10.807 1.00 0.00 H +HETATM 507 H2 HOH A 169 20.137 15.253 10.604 1.00 0.00 H +HETATM 508 O HOH A 170 15.899 15.565 27.380 1.00 0.00 O +HETATM 509 H1 HOH A 170 15.644 14.646 27.297 1.00 0.00 H +HETATM 510 H2 HOH A 170 16.836 15.537 27.574 1.00 0.00 H +HETATM 511 O HOH A 171 13.721 20.324 16.979 1.00 0.00 O +HETATM 512 H1 HOH A 171 13.651 21.264 16.808 1.00 0.00 H +HETATM 513 H2 HOH A 171 14.112 20.267 17.851 1.00 0.00 H +HETATM 514 O HOH A 172 18.494 12.190 22.128 1.00 0.00 O +HETATM 515 H1 HOH A 172 19.354 12.294 22.536 1.00 0.00 H +HETATM 516 H2 HOH A 172 18.658 11.642 21.361 1.00 0.00 H +HETATM 517 O HOH A 173 3.101 27.092 15.589 1.00 0.00 O +HETATM 518 H1 HOH A 173 3.062 27.410 16.491 1.00 0.00 H +HETATM 519 H2 HOH A 173 3.834 27.568 15.198 1.00 0.00 H +HETATM 520 O HOH A 174 17.284 6.649 9.530 1.00 0.00 O +HETATM 521 H1 HOH A 174 17.673 5.987 8.958 1.00 0.00 H +HETATM 522 H2 HOH A 174 18.004 6.930 10.095 1.00 0.00 H +HETATM 523 O HOH A 175 27.063 25.292 23.086 1.00 0.00 O +HETATM 524 H1 HOH A 175 26.784 25.317 22.171 1.00 0.00 H +HETATM 525 H2 HOH A 175 26.854 24.404 23.377 1.00 0.00 H +HETATM 526 O HOH A 176 13.149 27.667 5.054 1.00 0.00 O +HETATM 527 H1 HOH A 176 13.611 27.317 5.815 1.00 0.00 H +HETATM 528 H2 HOH A 176 13.590 28.495 4.865 1.00 0.00 H +HETATM 529 O HOH A 177 23.600 7.457 10.788 1.00 0.00 O +HETATM 530 H1 HOH A 177 22.688 7.228 10.608 1.00 0.00 H +HETATM 531 H2 HOH A 177 24.102 6.979 10.128 1.00 0.00 H +HETATM 532 O HOH A 178 16.885 13.196 24.183 1.00 0.00 O +HETATM 533 H1 HOH A 178 17.127 12.808 25.024 1.00 0.00 H +HETATM 534 H2 HOH A 178 17.278 12.617 23.530 1.00 0.00 H +HETATM 535 O HOH A 179 9.598 0.738 18.482 1.00 0.00 O +HETATM 536 H1 HOH A 179 9.523 1.625 18.834 1.00 0.00 H +HETATM 537 H2 HOH A 179 9.293 0.812 17.578 1.00 0.00 H +HETATM 538 O HOH A 180 17.922 16.516 0.289 1.00 0.00 O +HETATM 539 H1 HOH A 180 18.704 16.764 -0.204 1.00 0.00 H +HETATM 540 H2 HOH A 180 17.967 15.561 0.345 1.00 0.00 H +HETATM 541 O HOH A 181 4.093 13.352 14.287 1.00 0.00 O +HETATM 542 H1 HOH A 181 4.735 14.039 14.108 1.00 0.00 H +HETATM 543 H2 HOH A 181 3.906 12.968 13.430 1.00 0.00 H +HETATM 544 O HOH A 182 0.435 2.070 8.391 1.00 0.00 O +HETATM 545 H1 HOH A 182 0.123 2.945 8.624 1.00 0.00 H +HETATM 546 H2 HOH A 182 0.649 2.132 7.460 1.00 0.00 H +HETATM 547 O HOH A 183 23.909 18.234 23.168 1.00 0.00 O +HETATM 548 H1 HOH A 183 24.715 17.767 22.947 1.00 0.00 H +HETATM 549 H2 HOH A 183 24.023 19.104 22.785 1.00 0.00 H +HETATM 550 O HOH A 184 8.817 15.373 7.676 1.00 0.00 O +HETATM 551 H1 HOH A 184 8.416 14.507 7.752 1.00 0.00 H +HETATM 552 H2 HOH A 184 9.571 15.342 8.264 1.00 0.00 H +HETATM 553 O HOH A 185 5.089 27.960 28.227 1.00 0.00 O +HETATM 554 H1 HOH A 185 5.448 27.544 29.011 1.00 0.00 H +HETATM 555 H2 HOH A 185 5.666 28.706 28.065 1.00 0.00 H +HETATM 556 O HOH A 186 15.915 8.633 8.343 1.00 0.00 O +HETATM 557 H1 HOH A 186 16.631 9.068 7.880 1.00 0.00 H +HETATM 558 H2 HOH A 186 16.317 7.857 8.734 1.00 0.00 H +HETATM 559 O HOH A 187 5.320 30.638 19.741 1.00 0.00 O +HETATM 560 H1 HOH A 187 4.854 29.903 20.141 1.00 0.00 H +HETATM 561 H2 HOH A 187 6.226 30.338 19.670 1.00 0.00 H +HETATM 562 O HOH A 188 18.717 27.750 14.371 1.00 0.00 O +HETATM 563 H1 HOH A 188 18.682 27.855 13.421 1.00 0.00 H +HETATM 564 H2 HOH A 188 18.517 28.620 14.716 1.00 0.00 H +HETATM 565 O HOH A 189 18.416 18.610 4.850 1.00 0.00 O +HETATM 566 H1 HOH A 189 18.139 18.372 3.965 1.00 0.00 H +HETATM 567 H2 HOH A 189 18.986 19.369 4.728 1.00 0.00 H +HETATM 568 O HOH A 190 14.038 12.656 9.712 1.00 0.00 O +HETATM 569 H1 HOH A 190 14.642 11.913 9.735 1.00 0.00 H +HETATM 570 H2 HOH A 190 13.992 12.956 10.619 1.00 0.00 H +HETATM 571 O HOH A 191 9.783 4.575 30.062 1.00 0.00 O +HETATM 572 H1 HOH A 191 10.574 4.614 29.525 1.00 0.00 H +HETATM 573 H2 HOH A 191 9.482 3.670 29.981 1.00 0.00 H +HETATM 574 O HOH A 192 1.310 8.521 21.757 1.00 0.00 O +HETATM 575 H1 HOH A 192 1.005 9.164 21.117 1.00 0.00 H +HETATM 576 H2 HOH A 192 2.247 8.696 21.847 1.00 0.00 H +HETATM 577 O HOH A 193 18.511 9.397 29.299 1.00 0.00 O +HETATM 578 H1 HOH A 193 17.578 9.508 29.482 1.00 0.00 H +HETATM 579 H2 HOH A 193 18.614 8.460 29.138 1.00 0.00 H +HETATM 580 O HOH A 194 17.929 28.724 22.604 1.00 0.00 O +HETATM 581 H1 HOH A 194 16.977 28.790 22.682 1.00 0.00 H +HETATM 582 H2 HOH A 194 18.162 27.973 23.149 1.00 0.00 H +HETATM 583 O HOH A 195 14.271 7.789 1.674 1.00 0.00 O +HETATM 584 H1 HOH A 195 14.907 7.121 1.930 1.00 0.00 H +HETATM 585 H2 HOH A 195 14.769 8.607 1.675 1.00 0.00 H +HETATM 586 O HOH A 196 9.217 21.592 26.130 1.00 0.00 O +HETATM 587 H1 HOH A 196 8.909 21.536 25.225 1.00 0.00 H +HETATM 588 H2 HOH A 196 10.028 21.085 26.138 1.00 0.00 H +HETATM 589 O HOH A 197 25.555 8.440 22.191 1.00 0.00 O +HETATM 590 H1 HOH A 197 26.421 8.227 22.539 1.00 0.00 H +HETATM 591 H2 HOH A 197 25.222 7.609 21.852 1.00 0.00 H +HETATM 592 O HOH A 198 28.745 15.455 21.910 1.00 0.00 O +HETATM 593 H1 HOH A 198 28.627 14.518 22.066 1.00 0.00 H +HETATM 594 H2 HOH A 198 29.090 15.508 21.018 1.00 0.00 H +HETATM 595 O HOH A 199 20.705 19.613 0.661 1.00 0.00 O +HETATM 596 H1 HOH A 199 21.253 19.698 1.441 1.00 0.00 H +HETATM 597 H2 HOH A 199 19.816 19.785 0.973 1.00 0.00 H +HETATM 598 O HOH A 200 1.805 10.603 20.078 1.00 0.00 O +HETATM 599 H1 HOH A 200 1.946 10.712 19.137 1.00 0.00 H +HETATM 600 H2 HOH A 200 2.387 11.247 20.483 1.00 0.00 H +HETATM 601 O HOH A 201 15.721 8.714 22.469 1.00 0.00 O +HETATM 602 H1 HOH A 201 15.585 9.651 22.324 1.00 0.00 H +HETATM 603 H2 HOH A 201 16.656 8.581 22.317 1.00 0.00 H +HETATM 604 O HOH A 202 11.333 23.452 13.019 1.00 0.00 O +HETATM 605 H1 HOH A 202 10.593 23.649 12.445 1.00 0.00 H +HETATM 606 H2 HOH A 202 11.981 23.043 12.445 1.00 0.00 H +HETATM 607 O HOH A 203 22.847 8.975 22.819 1.00 0.00 O +HETATM 608 H1 HOH A 203 23.007 9.227 23.729 1.00 0.00 H +HETATM 609 H2 HOH A 203 23.703 8.697 22.493 1.00 0.00 H +HETATM 610 O HOH A 204 8.980 29.674 9.282 1.00 0.00 O +HETATM 611 H1 HOH A 204 9.782 29.191 9.083 1.00 0.00 H +HETATM 612 H2 HOH A 204 8.305 29.246 8.754 1.00 0.00 H +HETATM 613 O HOH A 205 17.884 25.085 11.443 1.00 0.00 O +HETATM 614 H1 HOH A 205 17.692 24.942 10.516 1.00 0.00 H +HETATM 615 H2 HOH A 205 18.151 26.003 11.494 1.00 0.00 H +HETATM 616 O HOH A 206 6.168 17.726 30.619 1.00 0.00 O +HETATM 617 H1 HOH A 206 6.297 18.199 29.797 1.00 0.00 H +HETATM 618 H2 HOH A 206 5.276 17.947 30.885 1.00 0.00 H +HETATM 619 O HOH A 207 5.666 25.416 22.633 1.00 0.00 O +HETATM 620 H1 HOH A 207 5.416 24.493 22.599 1.00 0.00 H +HETATM 621 H2 HOH A 207 6.271 25.528 21.900 1.00 0.00 H +HETATM 622 O HOH A 208 12.461 19.564 20.482 1.00 0.00 O +HETATM 623 H1 HOH A 208 12.183 18.888 19.863 1.00 0.00 H +HETATM 624 H2 HOH A 208 12.062 20.369 20.153 1.00 0.00 H +HETATM 625 O HOH A 209 1.448 10.313 13.487 1.00 0.00 O +HETATM 626 H1 HOH A 209 1.236 10.079 14.390 1.00 0.00 H +HETATM 627 H2 HOH A 209 2.360 10.044 13.378 1.00 0.00 H +HETATM 628 O HOH A 210 18.388 8.154 21.917 1.00 0.00 O +HETATM 629 H1 HOH A 210 19.164 8.564 21.534 1.00 0.00 H +HETATM 630 H2 HOH A 210 18.668 7.876 22.788 1.00 0.00 H +HETATM 631 O HOH A 211 18.559 4.967 7.825 1.00 0.00 O +HETATM 632 H1 HOH A 211 18.210 4.940 6.934 1.00 0.00 H +HETATM 633 H2 HOH A 211 19.473 5.230 7.717 1.00 0.00 H +HETATM 634 O HOH A 212 7.031 4.128 13.174 1.00 0.00 O +HETATM 635 H1 HOH A 212 6.862 4.747 12.464 1.00 0.00 H +HETATM 636 H2 HOH A 212 6.221 4.120 13.684 1.00 0.00 H +HETATM 637 O HOH A 213 19.981 15.947 23.842 1.00 0.00 O +HETATM 638 H1 HOH A 213 20.602 15.996 23.115 1.00 0.00 H +HETATM 639 H2 HOH A 213 19.124 15.874 23.422 1.00 0.00 H +HETATM 640 O HOH A 214 13.382 3.151 22.896 1.00 0.00 O +HETATM 641 H1 HOH A 214 13.799 3.486 23.690 1.00 0.00 H +HETATM 642 H2 HOH A 214 13.454 3.867 22.266 1.00 0.00 H +HETATM 643 O HOH A 215 11.381 25.841 8.025 1.00 0.00 O +HETATM 644 H1 HOH A 215 11.988 25.147 7.769 1.00 0.00 H +HETATM 645 H2 HOH A 215 10.720 25.850 7.332 1.00 0.00 H +HETATM 646 O HOH A 216 18.209 0.054 30.063 1.00 0.00 O +HETATM 647 H1 HOH A 216 18.720 0.298 29.291 1.00 0.00 H +HETATM 648 H2 HOH A 216 18.861 -0.073 30.752 1.00 0.00 H +HETATM 649 O HOH A 217 8.182 23.213 18.878 1.00 0.00 O +HETATM 650 H1 HOH A 217 8.991 23.080 18.385 1.00 0.00 H +HETATM 651 H2 HOH A 217 7.553 23.526 18.228 1.00 0.00 H +HETATM 652 O HOH A 218 12.901 14.163 25.943 1.00 0.00 O +HETATM 653 H1 HOH A 218 12.596 14.862 26.521 1.00 0.00 H +HETATM 654 H2 HOH A 218 12.275 13.451 26.077 1.00 0.00 H +HETATM 655 O HOH A 219 7.799 16.317 3.797 1.00 0.00 O +HETATM 656 H1 HOH A 219 7.913 15.369 3.724 1.00 0.00 H +HETATM 657 H2 HOH A 219 8.533 16.605 4.340 1.00 0.00 H +HETATM 658 O HOH A 220 5.489 18.399 18.760 1.00 0.00 O +HETATM 659 H1 HOH A 220 4.658 18.852 18.616 1.00 0.00 H +HETATM 660 H2 HOH A 220 5.880 18.332 17.888 1.00 0.00 H +HETATM 661 O HOH A 221 16.560 17.050 17.630 1.00 0.00 O +HETATM 662 H1 HOH A 221 16.023 17.049 16.837 1.00 0.00 H +HETATM 663 H2 HOH A 221 16.844 17.959 17.726 1.00 0.00 H +HETATM 664 O HOH A 222 15.823 15.931 12.305 1.00 0.00 O +HETATM 665 H1 HOH A 222 15.125 16.582 12.375 1.00 0.00 H +HETATM 666 H2 HOH A 222 16.538 16.288 12.831 1.00 0.00 H +HETATM 667 O HOH A 223 19.474 22.790 19.637 1.00 0.00 O +HETATM 668 H1 HOH A 223 18.540 22.987 19.568 1.00 0.00 H +HETATM 669 H2 HOH A 223 19.573 21.940 19.208 1.00 0.00 H +HETATM 670 O HOH A 224 18.565 13.143 28.790 1.00 0.00 O +HETATM 671 H1 HOH A 224 18.285 13.243 29.700 1.00 0.00 H +HETATM 672 H2 HOH A 224 18.365 13.986 28.383 1.00 0.00 H +HETATM 673 O HOH A 225 29.799 30.062 4.683 1.00 0.00 O +HETATM 674 H1 HOH A 225 29.761 29.586 5.512 1.00 0.00 H +HETATM 675 H2 HOH A 225 30.734 30.188 4.520 1.00 0.00 H +HETATM 676 O HOH A 226 27.276 11.035 23.916 1.00 0.00 O +HETATM 677 H1 HOH A 226 26.477 11.357 23.499 1.00 0.00 H +HETATM 678 H2 HOH A 226 27.343 10.122 23.635 1.00 0.00 H +HETATM 679 O HOH A 227 3.886 6.587 17.656 1.00 0.00 O +HETATM 680 H1 HOH A 227 4.485 7.289 17.911 1.00 0.00 H +HETATM 681 H2 HOH A 227 3.995 5.921 18.335 1.00 0.00 H +HETATM 682 O HOH A 228 27.572 10.279 9.631 1.00 0.00 O +HETATM 683 H1 HOH A 228 26.880 9.791 10.078 1.00 0.00 H +HETATM 684 H2 HOH A 228 28.029 10.743 10.332 1.00 0.00 H +HETATM 685 O HOH A 229 1.207 13.159 7.355 1.00 0.00 O +HETATM 686 H1 HOH A 229 1.210 12.266 7.699 1.00 0.00 H +HETATM 687 H2 HOH A 229 0.848 13.074 6.472 1.00 0.00 H +HETATM 688 O HOH A 230 9.198 18.897 23.994 1.00 0.00 O +HETATM 689 H1 HOH A 230 9.208 18.295 24.739 1.00 0.00 H +HETATM 690 H2 HOH A 230 10.043 18.761 23.565 1.00 0.00 H +HETATM 691 O HOH A 231 13.790 21.965 25.349 1.00 0.00 O +HETATM 692 H1 HOH A 231 13.354 22.212 24.534 1.00 0.00 H +HETATM 693 H2 HOH A 231 14.117 22.790 25.707 1.00 0.00 H +HETATM 694 O HOH A 232 27.596 25.943 17.340 1.00 0.00 O +HETATM 695 H1 HOH A 232 27.530 26.893 17.433 1.00 0.00 H +HETATM 696 H2 HOH A 232 27.203 25.758 16.487 1.00 0.00 H +HETATM 697 O HOH A 233 25.603 2.113 29.681 1.00 0.00 O +HETATM 698 H1 HOH A 233 25.810 2.246 30.606 1.00 0.00 H +HETATM 699 H2 HOH A 233 26.249 1.473 29.380 1.00 0.00 H +HETATM 700 O HOH A 234 7.149 13.129 19.704 1.00 0.00 O +HETATM 701 H1 HOH A 234 6.950 13.982 20.090 1.00 0.00 H +HETATM 702 H2 HOH A 234 7.669 12.679 20.369 1.00 0.00 H +HETATM 703 O HOH A 235 8.089 10.285 14.209 1.00 0.00 O +HETATM 704 H1 HOH A 235 8.654 10.121 13.454 1.00 0.00 H +HETATM 705 H2 HOH A 235 8.098 11.237 14.313 1.00 0.00 H +HETATM 706 O HOH A 236 2.832 29.192 26.990 1.00 0.00 O +HETATM 707 H1 HOH A 236 2.406 29.674 27.698 1.00 0.00 H +HETATM 708 H2 HOH A 236 3.501 28.664 27.427 1.00 0.00 H +HETATM 709 O HOH A 237 16.477 18.005 23.695 1.00 0.00 O +HETATM 710 H1 HOH A 237 15.731 17.761 24.242 1.00 0.00 H +HETATM 711 H2 HOH A 237 16.929 17.178 23.523 1.00 0.00 H +HETATM 712 O HOH A 238 4.620 22.421 17.629 1.00 0.00 O +HETATM 713 H1 HOH A 238 5.187 23.163 17.417 1.00 0.00 H +HETATM 714 H2 HOH A 238 5.170 21.650 17.486 1.00 0.00 H +HETATM 715 O HOH A 239 4.936 4.003 14.658 1.00 0.00 O +HETATM 716 H1 HOH A 239 4.095 3.575 14.495 1.00 0.00 H +HETATM 717 H2 HOH A 239 4.706 4.901 14.896 1.00 0.00 H +HETATM 718 O HOH A 240 6.259 5.023 26.571 1.00 0.00 O +HETATM 719 H1 HOH A 240 6.679 4.176 26.725 1.00 0.00 H +HETATM 720 H2 HOH A 240 6.788 5.647 27.068 1.00 0.00 H +HETATM 721 O HOH A 241 24.657 16.349 29.983 1.00 0.00 O +HETATM 722 H1 HOH A 241 25.469 15.905 29.740 1.00 0.00 H +HETATM 723 H2 HOH A 241 24.706 17.198 29.544 1.00 0.00 H +HETATM 724 O HOH A 242 21.856 4.696 2.243 1.00 0.00 O +HETATM 725 H1 HOH A 242 21.329 5.295 2.771 1.00 0.00 H +HETATM 726 H2 HOH A 242 22.146 4.024 2.859 1.00 0.00 H +HETATM 727 O HOH A 243 11.459 28.444 8.619 1.00 0.00 O +HETATM 728 H1 HOH A 243 12.341 28.565 8.970 1.00 0.00 H +HETATM 729 H2 HOH A 243 11.460 27.552 8.271 1.00 0.00 H +HETATM 730 O HOH A 244 25.290 13.198 9.632 1.00 0.00 O +HETATM 731 H1 HOH A 244 25.971 13.626 10.150 1.00 0.00 H +HETATM 732 H2 HOH A 244 25.601 13.260 8.728 1.00 0.00 H +HETATM 733 O HOH A 245 12.474 4.750 2.281 1.00 0.00 O +HETATM 734 H1 HOH A 245 12.874 4.123 2.884 1.00 0.00 H +HETATM 735 H2 HOH A 245 12.247 5.500 2.830 1.00 0.00 H +HETATM 736 O HOH A 246 10.894 2.482 27.821 1.00 0.00 O +HETATM 737 H1 HOH A 246 11.313 3.343 27.847 1.00 0.00 H +HETATM 738 H2 HOH A 246 10.584 2.339 28.716 1.00 0.00 H +HETATM 739 O HOH A 247 16.166 0.228 2.711 1.00 0.00 O +HETATM 740 H1 HOH A 247 16.627 -0.531 2.354 1.00 0.00 H +HETATM 741 H2 HOH A 247 15.425 0.358 2.119 1.00 0.00 H +HETATM 742 O HOH A 248 29.222 0.503 25.829 1.00 0.00 O +HETATM 743 H1 HOH A 248 28.416 0.752 25.378 1.00 0.00 H +HETATM 744 H2 HOH A 248 29.425 -0.370 25.493 1.00 0.00 H +HETATM 745 O HOH A 249 20.250 19.545 21.156 1.00 0.00 O +HETATM 746 H1 HOH A 249 20.066 20.124 21.895 1.00 0.00 H +HETATM 747 H2 HOH A 249 19.728 18.761 21.329 1.00 0.00 H +HETATM 748 O HOH A 250 17.389 4.254 13.646 1.00 0.00 O +HETATM 749 H1 HOH A 250 17.589 3.707 12.886 1.00 0.00 H +HETATM 750 H2 HOH A 250 16.433 4.252 13.698 1.00 0.00 H +HETATM 751 O HOH A 251 23.272 27.569 17.305 1.00 0.00 O +HETATM 752 H1 HOH A 251 22.501 27.732 16.761 1.00 0.00 H +HETATM 753 H2 HOH A 251 23.596 28.442 17.528 1.00 0.00 H +HETATM 754 O HOH A 252 14.584 9.151 19.041 1.00 0.00 O +HETATM 755 H1 HOH A 252 15.429 9.549 19.247 1.00 0.00 H +HETATM 756 H2 HOH A 252 14.755 8.611 18.269 1.00 0.00 H +HETATM 757 O HOH A 253 27.115 20.355 10.497 1.00 0.00 O +HETATM 758 H1 HOH A 253 26.491 20.983 10.861 1.00 0.00 H +HETATM 759 H2 HOH A 253 27.966 20.640 10.832 1.00 0.00 H +HETATM 760 O HOH A 254 25.304 2.375 21.572 1.00 0.00 O +HETATM 761 H1 HOH A 254 25.509 2.827 20.754 1.00 0.00 H +HETATM 762 H2 HOH A 254 26.095 2.469 22.103 1.00 0.00 H +HETATM 763 O HOH A 255 11.196 14.073 4.313 1.00 0.00 O +HETATM 764 H1 HOH A 255 11.623 14.799 4.767 1.00 0.00 H +HETATM 765 H2 HOH A 255 11.428 13.299 4.826 1.00 0.00 H +HETATM 766 O HOH A 256 11.380 19.884 6.564 1.00 0.00 O +HETATM 767 H1 HOH A 256 10.608 19.798 6.004 1.00 0.00 H +HETATM 768 H2 HOH A 256 11.702 20.769 6.394 1.00 0.00 H +HETATM 769 O HOH A 257 3.142 7.945 9.005 1.00 0.00 O +HETATM 770 H1 HOH A 257 3.146 8.583 8.291 1.00 0.00 H +HETATM 771 H2 HOH A 257 2.445 8.244 9.589 1.00 0.00 H +HETATM 772 O HOH A 258 26.981 15.118 29.718 1.00 0.00 O +HETATM 773 H1 HOH A 258 26.992 14.683 30.570 1.00 0.00 H +HETATM 774 H2 HOH A 258 27.647 15.801 29.788 1.00 0.00 H +HETATM 775 O HOH A 259 25.623 16.451 3.986 1.00 0.00 O +HETATM 776 H1 HOH A 259 26.364 16.317 3.396 1.00 0.00 H +HETATM 777 H2 HOH A 259 24.868 16.545 3.406 1.00 0.00 H +HETATM 778 O HOH A 260 12.596 15.932 5.887 1.00 0.00 O +HETATM 779 H1 HOH A 260 13.035 15.536 6.639 1.00 0.00 H +HETATM 780 H2 HOH A 260 12.903 16.839 5.880 1.00 0.00 H +HETATM 781 O HOH A 261 27.513 18.129 1.336 1.00 0.00 O +HETATM 782 H1 HOH A 261 27.720 17.350 1.852 1.00 0.00 H +HETATM 783 H2 HOH A 261 26.629 18.372 1.612 1.00 0.00 H +HETATM 784 O HOH A 262 2.976 27.068 10.447 1.00 0.00 O +HETATM 785 H1 HOH A 262 2.609 26.540 11.155 1.00 0.00 H +HETATM 786 H2 HOH A 262 2.531 27.912 10.521 1.00 0.00 H +HETATM 787 O HOH A 263 27.588 28.544 17.673 1.00 0.00 O +HETATM 788 H1 HOH A 263 27.266 29.260 18.219 1.00 0.00 H +HETATM 789 H2 HOH A 263 28.432 28.853 17.344 1.00 0.00 H +HETATM 790 O HOH A 264 19.280 28.508 26.750 1.00 0.00 O +HETATM 791 H1 HOH A 264 19.334 29.409 26.433 1.00 0.00 H +HETATM 792 H2 HOH A 264 20.188 28.262 26.929 1.00 0.00 H +HETATM 793 O HOH A 265 20.185 27.280 4.975 1.00 0.00 O +HETATM 794 H1 HOH A 265 20.427 28.206 4.983 1.00 0.00 H +HETATM 795 H2 HOH A 265 20.184 27.025 5.898 1.00 0.00 H +HETATM 796 O HOH A 266 23.757 9.105 17.036 1.00 0.00 O +HETATM 797 H1 HOH A 266 24.501 9.605 16.701 1.00 0.00 H +HETATM 798 H2 HOH A 266 23.003 9.679 16.902 1.00 0.00 H +HETATM 799 O HOH A 267 7.418 25.940 1.876 1.00 0.00 O +HETATM 800 H1 HOH A 267 8.290 25.882 1.485 1.00 0.00 H +HETATM 801 H2 HOH A 267 7.489 26.648 2.516 1.00 0.00 H +HETATM 802 O HOH A 268 19.363 16.779 6.564 1.00 0.00 O +HETATM 803 H1 HOH A 268 19.113 15.877 6.363 1.00 0.00 H +HETATM 804 H2 HOH A 268 19.028 17.291 5.829 1.00 0.00 H +HETATM 805 O HOH A 269 14.606 16.857 3.194 1.00 0.00 O +HETATM 806 H1 HOH A 269 14.021 16.196 2.824 1.00 0.00 H +HETATM 807 H2 HOH A 269 14.098 17.668 3.169 1.00 0.00 H +HETATM 808 O HOH A 270 8.260 11.923 21.865 1.00 0.00 O +HETATM 809 H1 HOH A 270 8.943 11.304 21.605 1.00 0.00 H +HETATM 810 H2 HOH A 270 8.646 12.416 22.590 1.00 0.00 H +HETATM 811 O HOH A 271 7.244 21.966 4.696 1.00 0.00 O +HETATM 812 H1 HOH A 271 6.940 21.059 4.745 1.00 0.00 H +HETATM 813 H2 HOH A 271 6.449 22.491 4.787 1.00 0.00 H +HETATM 814 O HOH A 272 24.644 22.672 1.841 1.00 0.00 O +HETATM 815 H1 HOH A 272 24.003 22.676 2.551 1.00 0.00 H +HETATM 816 H2 HOH A 272 25.480 22.494 2.272 1.00 0.00 H +HETATM 817 O HOH A 273 9.876 13.262 10.687 1.00 0.00 O +HETATM 818 H1 HOH A 273 10.270 13.717 9.942 1.00 0.00 H +HETATM 819 H2 HOH A 273 10.411 13.522 11.437 1.00 0.00 H +HETATM 820 O HOH A 274 19.028 6.879 28.968 1.00 0.00 O +HETATM 821 H1 HOH A 274 18.304 6.287 28.767 1.00 0.00 H +HETATM 822 H2 HOH A 274 19.606 6.369 29.536 1.00 0.00 H +HETATM 823 O HOH A 275 3.714 25.668 30.266 1.00 0.00 O +HETATM 824 H1 HOH A 275 4.594 26.044 30.237 1.00 0.00 H +HETATM 825 H2 HOH A 275 3.806 24.810 29.852 1.00 0.00 H +HETATM 826 O HOH A 276 19.625 23.980 26.055 1.00 0.00 O +HETATM 827 H1 HOH A 276 19.444 24.762 25.534 1.00 0.00 H +HETATM 828 H2 HOH A 276 18.912 23.379 25.841 1.00 0.00 H +HETATM 829 O HOH A 277 3.672 23.090 29.365 1.00 0.00 O +HETATM 830 H1 HOH A 277 3.802 22.276 29.851 1.00 0.00 H +HETATM 831 H2 HOH A 277 2.825 22.980 28.934 1.00 0.00 H +HETATM 832 O HOH A 278 25.084 9.794 30.435 1.00 0.00 O +HETATM 833 H1 HOH A 278 24.270 10.168 30.098 1.00 0.00 H +HETATM 834 H2 HOH A 278 24.801 9.116 31.048 1.00 0.00 H +HETATM 835 O HOH A 279 9.011 29.681 1.283 1.00 0.00 O +HETATM 836 H1 HOH A 279 8.084 29.922 1.288 1.00 0.00 H +HETATM 837 H2 HOH A 279 9.272 29.756 0.365 1.00 0.00 H +HETATM 838 O HOH A 280 20.688 12.615 23.753 1.00 0.00 O +HETATM 839 H1 HOH A 280 20.738 11.738 24.135 1.00 0.00 H +HETATM 840 H2 HOH A 280 20.239 13.140 24.415 1.00 0.00 H +HETATM 841 O HOH A 281 23.354 1.286 19.709 1.00 0.00 O +HETATM 842 H1 HOH A 281 23.062 2.039 19.194 1.00 0.00 H +HETATM 843 H2 HOH A 281 23.832 1.670 20.444 1.00 0.00 H +HETATM 844 O HOH A 282 4.230 10.122 12.876 1.00 0.00 O +HETATM 845 H1 HOH A 282 4.642 9.631 12.164 1.00 0.00 H +HETATM 846 H2 HOH A 282 4.717 9.863 13.659 1.00 0.00 H +HETATM 847 O HOH A 283 3.159 17.836 6.347 1.00 0.00 O +HETATM 848 H1 HOH A 283 3.636 17.211 5.802 1.00 0.00 H +HETATM 849 H2 HOH A 283 3.839 18.278 6.857 1.00 0.00 H +HETATM 850 O HOH A 284 25.155 28.770 22.036 1.00 0.00 O +HETATM 851 H1 HOH A 284 25.911 28.429 21.559 1.00 0.00 H +HETATM 852 H2 HOH A 284 24.596 28.006 22.177 1.00 0.00 H +HETATM 853 O HOH A 285 21.890 29.035 10.695 1.00 0.00 O +HETATM 854 H1 HOH A 285 21.247 28.738 10.051 1.00 0.00 H +HETATM 855 H2 HOH A 285 22.032 28.275 11.260 1.00 0.00 H +HETATM 856 O HOH A 286 20.602 1.653 10.192 1.00 0.00 O +HETATM 857 H1 HOH A 286 21.293 1.501 9.547 1.00 0.00 H +HETATM 858 H2 HOH A 286 19.822 1.838 9.670 1.00 0.00 H +HETATM 859 O HOH A 287 29.912 22.394 19.754 1.00 0.00 O +HETATM 860 H1 HOH A 287 29.651 22.298 20.670 1.00 0.00 H +HETATM 861 H2 HOH A 287 29.225 22.934 19.364 1.00 0.00 H +HETATM 862 O HOH A 288 0.286 26.715 15.433 1.00 0.00 O +HETATM 863 H1 HOH A 288 1.243 26.732 15.461 1.00 0.00 H +HETATM 864 H2 HOH A 288 0.072 26.785 14.503 1.00 0.00 H +HETATM 865 O HOH A 289 10.763 4.852 21.000 1.00 0.00 O +HETATM 866 H1 HOH A 289 11.679 4.757 20.739 1.00 0.00 H +HETATM 867 H2 HOH A 289 10.684 4.323 21.794 1.00 0.00 H +HETATM 868 O HOH A 290 20.114 0.138 25.597 1.00 0.00 O +HETATM 869 H1 HOH A 290 19.660 0.228 24.759 1.00 0.00 H +HETATM 870 H2 HOH A 290 21.017 -0.072 25.358 1.00 0.00 H +HETATM 871 O HOH A 291 1.842 7.739 5.130 1.00 0.00 O +HETATM 872 H1 HOH A 291 1.183 7.112 5.428 1.00 0.00 H +HETATM 873 H2 HOH A 291 1.360 8.344 4.567 1.00 0.00 H +HETATM 874 O HOH A 292 17.075 25.743 21.159 1.00 0.00 O +HETATM 875 H1 HOH A 292 16.821 25.618 22.073 1.00 0.00 H +HETATM 876 H2 HOH A 292 16.513 26.452 20.848 1.00 0.00 H +HETATM 877 O HOH A 293 16.030 25.698 13.446 1.00 0.00 O +HETATM 878 H1 HOH A 293 16.784 25.587 12.868 1.00 0.00 H +HETATM 879 H2 HOH A 293 16.141 25.025 14.118 1.00 0.00 H +HETATM 880 O HOH A 294 10.476 27.906 4.736 1.00 0.00 O +HETATM 881 H1 HOH A 294 11.370 27.595 4.883 1.00 0.00 H +HETATM 882 H2 HOH A 294 10.565 28.580 4.063 1.00 0.00 H +HETATM 883 O HOH A 295 3.909 2.637 23.257 1.00 0.00 O +HETATM 884 H1 HOH A 295 4.136 2.703 24.184 1.00 0.00 H +HETATM 885 H2 HOH A 295 3.029 2.261 23.252 1.00 0.00 H +HETATM 886 O HOH A 296 12.783 12.768 19.861 1.00 0.00 O +HETATM 887 H1 HOH A 296 12.325 13.214 19.148 1.00 0.00 H +HETATM 888 H2 HOH A 296 12.626 11.838 19.702 1.00 0.00 H +HETATM 889 O HOH A 297 4.615 25.781 26.735 1.00 0.00 O +HETATM 890 H1 HOH A 297 4.662 26.597 27.235 1.00 0.00 H +HETATM 891 H2 HOH A 297 5.240 25.902 26.020 1.00 0.00 H +HETATM 892 O HOH A 298 29.197 9.627 13.119 1.00 0.00 O +HETATM 893 H1 HOH A 298 28.650 10.131 12.517 1.00 0.00 H +HETATM 894 H2 HOH A 298 30.083 9.957 12.971 1.00 0.00 H +HETATM 895 O HOH A 299 23.873 28.903 2.478 1.00 0.00 O +HETATM 896 H1 HOH A 299 23.070 28.491 2.158 1.00 0.00 H +HETATM 897 H2 HOH A 299 24.559 28.574 1.898 1.00 0.00 H +HETATM 898 O HOH A 300 29.465 7.633 17.380 1.00 0.00 O +HETATM 899 H1 HOH A 300 29.134 7.716 16.486 1.00 0.00 H +HETATM 900 H2 HOH A 300 30.377 7.362 17.274 1.00 0.00 H +HETATM 901 O HOH A 301 1.002 22.736 2.183 1.00 0.00 O +HETATM 902 H1 HOH A 301 1.816 23.226 2.066 1.00 0.00 H +HETATM 903 H2 HOH A 301 0.343 23.248 1.715 1.00 0.00 H +HETATM 904 O HOH A 302 15.685 9.900 29.721 1.00 0.00 O +HETATM 905 H1 HOH A 302 15.691 9.831 30.675 1.00 0.00 H +HETATM 906 H2 HOH A 302 15.007 10.549 29.532 1.00 0.00 H +HETATM 907 O HOH A 303 8.597 19.753 12.619 1.00 0.00 O +HETATM 908 H1 HOH A 303 9.060 20.445 12.147 1.00 0.00 H +HETATM 909 H2 HOH A 303 8.947 19.794 13.509 1.00 0.00 H +HETATM 910 O HOH A 304 -0.135 18.841 19.737 1.00 0.00 O +HETATM 911 H1 HOH A 304 0.063 18.294 20.497 1.00 0.00 H +HETATM 912 H2 HOH A 304 0.493 19.561 19.789 1.00 0.00 H +HETATM 913 O HOH A 305 4.880 14.894 27.156 1.00 0.00 O +HETATM 914 H1 HOH A 305 4.982 13.968 26.938 1.00 0.00 H +HETATM 915 H2 HOH A 305 4.021 14.949 27.575 1.00 0.00 H +HETATM 916 O HOH A 306 27.690 23.679 18.887 1.00 0.00 O +HETATM 917 H1 HOH A 306 27.101 24.166 19.464 1.00 0.00 H +HETATM 918 H2 HOH A 306 27.830 24.261 18.140 1.00 0.00 H +HETATM 919 O HOH A 307 17.743 4.080 22.016 1.00 0.00 O +HETATM 920 H1 HOH A 307 17.575 4.744 21.347 1.00 0.00 H +HETATM 921 H2 HOH A 307 18.550 3.651 21.730 1.00 0.00 H +HETATM 922 O HOH A 308 14.974 24.264 26.226 1.00 0.00 O +HETATM 923 H1 HOH A 308 14.437 24.305 27.017 1.00 0.00 H +HETATM 924 H2 HOH A 308 15.429 25.106 26.200 1.00 0.00 H +HETATM 925 O HOH A 309 24.737 6.288 21.046 1.00 0.00 O +HETATM 926 H1 HOH A 309 24.244 6.620 20.295 1.00 0.00 H +HETATM 927 H2 HOH A 309 25.376 5.685 20.666 1.00 0.00 H +HETATM 928 O HOH A 310 21.252 28.349 15.404 1.00 0.00 O +HETATM 929 H1 HOH A 310 20.348 28.105 15.602 1.00 0.00 H +HETATM 930 H2 HOH A 310 21.604 27.598 14.925 1.00 0.00 H +HETATM 931 O HOH A 311 7.975 10.069 0.468 1.00 0.00 O +HETATM 932 H1 HOH A 311 7.759 10.062 -0.464 1.00 0.00 H +HETATM 933 H2 HOH A 311 7.500 10.823 0.819 1.00 0.00 H +HETATM 934 O HOH A 312 17.354 19.826 28.283 1.00 0.00 O +HETATM 935 H1 HOH A 312 16.729 19.930 27.565 1.00 0.00 H +HETATM 936 H2 HOH A 312 16.839 19.453 28.998 1.00 0.00 H +HETATM 937 O HOH A 313 13.608 24.179 7.355 1.00 0.00 O +HETATM 938 H1 HOH A 313 14.018 25.014 7.128 1.00 0.00 H +HETATM 939 H2 HOH A 313 14.094 23.873 8.120 1.00 0.00 H +HETATM 940 O HOH A 314 5.005 8.454 10.845 1.00 0.00 O +HETATM 941 H1 HOH A 314 4.309 8.206 10.236 1.00 0.00 H +HETATM 942 H2 HOH A 314 5.731 8.721 10.283 1.00 0.00 H +HETATM 943 O HOH A 315 23.875 21.618 18.354 1.00 0.00 O +HETATM 944 H1 HOH A 315 24.817 21.446 18.357 1.00 0.00 H +HETATM 945 H2 HOH A 315 23.542 21.139 19.113 1.00 0.00 H +HETATM 946 O HOH A 316 10.143 17.225 0.415 1.00 0.00 O +HETATM 947 H1 HOH A 316 9.497 17.599 1.015 1.00 0.00 H +HETATM 948 H2 HOH A 316 10.608 16.573 0.940 1.00 0.00 H +HETATM 949 O HOH A 317 13.601 5.474 12.088 1.00 0.00 O +HETATM 950 H1 HOH A 317 13.699 6.413 12.244 1.00 0.00 H +HETATM 951 H2 HOH A 317 14.078 5.060 12.807 1.00 0.00 H +HETATM 952 O HOH A 318 26.327 10.753 4.498 1.00 0.00 O +HETATM 953 H1 HOH A 318 25.595 11.338 4.306 1.00 0.00 H +HETATM 954 H2 HOH A 318 26.267 10.594 5.439 1.00 0.00 H +HETATM 955 O HOH A 319 13.136 19.192 2.877 1.00 0.00 O +HETATM 956 H1 HOH A 319 12.279 19.613 2.802 1.00 0.00 H +HETATM 957 H2 HOH A 319 13.676 19.628 2.217 1.00 0.00 H +HETATM 958 O HOH A 320 6.219 2.496 16.392 1.00 0.00 O +HETATM 959 H1 HOH A 320 5.713 3.003 15.756 1.00 0.00 H +HETATM 960 H2 HOH A 320 6.520 3.143 17.029 1.00 0.00 H +HETATM 961 O HOH A 321 12.220 9.338 28.482 1.00 0.00 O +HETATM 962 H1 HOH A 321 12.550 9.394 27.585 1.00 0.00 H +HETATM 963 H2 HOH A 321 11.323 9.017 28.388 1.00 0.00 H +HETATM 964 O HOH A 322 17.617 27.097 28.541 1.00 0.00 O +HETATM 965 H1 HOH A 322 18.166 27.662 27.997 1.00 0.00 H +HETATM 966 H2 HOH A 322 18.176 26.350 28.752 1.00 0.00 H +HETATM 967 O HOH A 323 16.141 6.151 2.555 1.00 0.00 O +HETATM 968 H1 HOH A 323 15.688 5.644 3.228 1.00 0.00 H +HETATM 969 H2 HOH A 323 16.943 6.453 2.981 1.00 0.00 H +HETATM 970 O HOH A 324 29.225 19.222 28.367 1.00 0.00 O +HETATM 971 H1 HOH A 324 29.723 20.036 28.283 1.00 0.00 H +HETATM 972 H2 HOH A 324 28.371 19.423 27.986 1.00 0.00 H +HETATM 973 O HOH A 325 30.528 27.325 12.914 1.00 0.00 O +HETATM 974 H1 HOH A 325 29.718 27.542 12.452 1.00 0.00 H +HETATM 975 H2 HOH A 325 30.834 26.520 12.496 1.00 0.00 H +HETATM 976 O HOH A 326 4.141 15.102 17.263 1.00 0.00 O +HETATM 977 H1 HOH A 326 3.545 15.832 17.095 1.00 0.00 H +HETATM 978 H2 HOH A 326 3.708 14.592 17.948 1.00 0.00 H +HETATM 979 O HOH A 327 6.288 0.889 8.528 1.00 0.00 O +HETATM 980 H1 HOH A 327 5.531 0.319 8.662 1.00 0.00 H +HETATM 981 H2 HOH A 327 6.723 0.915 9.380 1.00 0.00 H +HETATM 982 O HOH A 328 19.357 12.249 7.519 1.00 0.00 O +HETATM 983 H1 HOH A 328 20.260 12.373 7.810 1.00 0.00 H +HETATM 984 H2 HOH A 328 18.824 12.580 8.243 1.00 0.00 H +HETATM 985 O HOH A 329 30.741 22.195 17.146 1.00 0.00 O +HETATM 986 H1 HOH A 329 30.649 23.122 16.927 1.00 0.00 H +HETATM 987 H2 HOH A 329 30.484 22.139 18.067 1.00 0.00 H +HETATM 988 O HOH A 330 6.741 20.764 16.854 1.00 0.00 O +HETATM 989 H1 HOH A 330 6.713 19.907 16.429 1.00 0.00 H +HETATM 990 H2 HOH A 330 7.631 20.832 17.199 1.00 0.00 H +HETATM 991 O HOH A 331 6.552 15.166 23.547 1.00 0.00 O +HETATM 992 H1 HOH A 331 6.929 14.604 24.224 1.00 0.00 H +HETATM 993 H2 HOH A 331 5.609 15.142 23.713 1.00 0.00 H +HETATM 994 O HOH A 332 4.199 15.874 24.775 1.00 0.00 O +HETATM 995 H1 HOH A 332 3.597 16.602 24.929 1.00 0.00 H +HETATM 996 H2 HOH A 332 4.513 15.633 25.647 1.00 0.00 H +HETATM 997 O HOH A 333 22.035 7.774 30.255 1.00 0.00 O +HETATM 998 H1 HOH A 333 22.931 7.732 29.921 1.00 0.00 H +HETATM 999 H2 HOH A 333 21.677 6.901 30.093 1.00 0.00 H +HETATM 1000 O HOH A 334 1.549 18.904 23.439 1.00 0.00 O +HETATM 1001 H1 HOH A 334 2.457 18.680 23.239 1.00 0.00 H +HETATM 1002 H2 HOH A 334 1.034 18.424 22.790 1.00 0.00 H +HETATM 1003 O HOH A 335 30.212 3.087 28.759 1.00 0.00 O +HETATM 1004 H1 HOH A 335 29.663 2.482 29.258 1.00 0.00 H +HETATM 1005 H2 HOH A 335 30.795 3.475 29.411 1.00 0.00 H +HETATM 1006 O HOH A 336 6.626 18.002 23.463 1.00 0.00 O +HETATM 1007 H1 HOH A 336 7.495 18.403 23.457 1.00 0.00 H +HETATM 1008 H2 HOH A 336 6.797 17.061 23.504 1.00 0.00 H +HETATM 1009 O HOH A 337 6.319 14.760 13.446 1.00 0.00 O +HETATM 1010 H1 HOH A 337 6.144 15.676 13.663 1.00 0.00 H +HETATM 1011 H2 HOH A 337 6.718 14.792 12.577 1.00 0.00 H +HETATM 1012 O HOH A 338 16.261 26.867 26.381 1.00 0.00 O +HETATM 1013 H1 HOH A 338 16.772 26.855 27.191 1.00 0.00 H +HETATM 1014 H2 HOH A 338 16.189 27.794 26.157 1.00 0.00 H +HETATM 1015 O HOH A 339 3.603 4.793 27.417 1.00 0.00 O +HETATM 1016 H1 HOH A 339 4.506 5.018 27.194 1.00 0.00 H +HETATM 1017 H2 HOH A 339 3.101 5.582 27.213 1.00 0.00 H +HETATM 1018 O HOH A 340 29.709 22.141 22.539 1.00 0.00 O +HETATM 1019 H1 HOH A 340 30.298 21.617 23.081 1.00 0.00 H +HETATM 1020 H2 HOH A 340 28.857 21.713 22.626 1.00 0.00 H +HETATM 1021 O HOH A 341 29.123 12.778 22.730 1.00 0.00 O +HETATM 1022 H1 HOH A 341 29.490 12.239 22.029 1.00 0.00 H +HETATM 1023 H2 HOH A 341 28.562 12.180 23.224 1.00 0.00 H +HETATM 1024 O HOH A 342 22.262 17.006 3.565 1.00 0.00 O +HETATM 1025 H1 HOH A 342 21.663 16.270 3.694 1.00 0.00 H +HETATM 1026 H2 HOH A 342 22.849 16.718 2.865 1.00 0.00 H +HETATM 1027 O HOH A 343 5.663 30.941 11.583 1.00 0.00 O +HETATM 1028 H1 HOH A 343 4.871 31.127 12.088 1.00 0.00 H +HETATM 1029 H2 HOH A 343 5.574 30.022 11.329 1.00 0.00 H +HETATM 1030 O HOH A 344 27.980 26.725 25.143 1.00 0.00 O +HETATM 1031 H1 HOH A 344 27.199 26.923 25.659 1.00 0.00 H +HETATM 1032 H2 HOH A 344 27.650 26.250 24.381 1.00 0.00 H +HETATM 1033 O HOH A 345 11.086 27.001 24.839 1.00 0.00 O +HETATM 1034 H1 HOH A 345 10.763 27.899 24.764 1.00 0.00 H +HETATM 1035 H2 HOH A 345 10.296 26.464 24.885 1.00 0.00 H +HETATM 1036 O HOH A 346 21.369 3.913 23.462 1.00 0.00 O +HETATM 1037 H1 HOH A 346 20.978 3.585 22.653 1.00 0.00 H +HETATM 1038 H2 HOH A 346 22.219 4.262 23.193 1.00 0.00 H +HETATM 1039 O HOH A 347 15.764 7.701 28.077 1.00 0.00 O +HETATM 1040 H1 HOH A 347 16.191 8.204 27.384 1.00 0.00 H +HETATM 1041 H2 HOH A 347 15.609 8.338 28.775 1.00 0.00 H +HETATM 1042 O HOH A 348 15.958 18.110 30.028 1.00 0.00 O +HETATM 1043 H1 HOH A 348 16.622 17.458 30.255 1.00 0.00 H +HETATM 1044 H2 HOH A 348 15.165 17.598 29.868 1.00 0.00 H +HETATM 1045 O HOH A 349 11.967 27.870 16.586 1.00 0.00 O +HETATM 1046 H1 HOH A 349 12.638 28.193 17.187 1.00 0.00 H +HETATM 1047 H2 HOH A 349 12.292 28.102 15.716 1.00 0.00 H +HETATM 1048 O HOH A 350 21.341 6.257 9.993 1.00 0.00 O +HETATM 1049 H1 HOH A 350 21.463 5.411 10.423 1.00 0.00 H +HETATM 1050 H2 HOH A 350 20.631 6.674 10.481 1.00 0.00 H +HETATM 1051 O HOH A 351 18.668 2.414 8.764 1.00 0.00 O +HETATM 1052 H1 HOH A 351 18.132 2.028 8.072 1.00 0.00 H +HETATM 1053 H2 HOH A 351 18.601 3.358 8.620 1.00 0.00 H +HETATM 1054 O HOH A 352 11.220 14.956 1.874 1.00 0.00 O +HETATM 1055 H1 HOH A 352 11.126 14.536 2.729 1.00 0.00 H +HETATM 1056 H2 HOH A 352 12.148 14.856 1.659 1.00 0.00 H +HETATM 1057 O HOH A 353 20.685 5.170 30.423 1.00 0.00 O +HETATM 1058 H1 HOH A 353 20.693 5.340 31.365 1.00 0.00 H +HETATM 1059 H2 HOH A 353 20.380 4.266 30.345 1.00 0.00 H +HETATM 1060 O HOH A 354 6.913 21.872 30.775 1.00 0.00 O +HETATM 1061 H1 HOH A 354 7.719 21.520 31.154 1.00 0.00 H +HETATM 1062 H2 HOH A 354 7.008 21.731 29.834 1.00 0.00 H +HETATM 1063 O HOH A 355 6.279 24.459 17.164 1.00 0.00 O +HETATM 1064 H1 HOH A 355 6.064 25.351 17.435 1.00 0.00 H +HETATM 1065 H2 HOH A 355 6.650 24.557 16.287 1.00 0.00 H +HETATM 1066 O HOH A 356 22.447 19.593 3.086 1.00 0.00 O +HETATM 1067 H1 HOH A 356 22.588 19.955 3.961 1.00 0.00 H +HETATM 1068 H2 HOH A 356 22.221 18.676 3.240 1.00 0.00 H +HETATM 1069 O HOH A 357 6.442 26.526 30.205 1.00 0.00 O +HETATM 1070 H1 HOH A 357 7.307 26.570 29.796 1.00 0.00 H +HETATM 1071 H2 HOH A 357 6.620 26.309 31.120 1.00 0.00 H +HETATM 1072 O HOH A 358 30.878 15.607 13.162 1.00 0.00 O +HETATM 1073 H1 HOH A 358 30.206 15.678 13.840 1.00 0.00 H +HETATM 1074 H2 HOH A 358 31.072 14.671 13.113 1.00 0.00 H +HETATM 1075 O HOH A 359 27.016 15.630 10.702 1.00 0.00 O +HETATM 1076 H1 HOH A 359 27.452 16.233 10.100 1.00 0.00 H +HETATM 1077 H2 HOH A 359 26.138 15.995 10.814 1.00 0.00 H +HETATM 1078 O HOH A 360 0.876 29.868 12.866 1.00 0.00 O +HETATM 1079 H1 HOH A 360 0.493 30.356 13.595 1.00 0.00 H +HETATM 1080 H2 HOH A 360 0.510 28.987 12.948 1.00 0.00 H +HETATM 1081 O HOH A 361 10.126 15.671 23.455 1.00 0.00 O +HETATM 1082 H1 HOH A 361 9.660 16.150 24.140 1.00 0.00 H +HETATM 1083 H2 HOH A 361 11.051 15.859 23.618 1.00 0.00 H +HETATM 1084 O HOH A 362 18.635 15.550 27.663 1.00 0.00 O +HETATM 1085 H1 HOH A 362 19.141 15.046 27.025 1.00 0.00 H +HETATM 1086 H2 HOH A 362 19.156 16.339 27.813 1.00 0.00 H +HETATM 1087 O HOH A 363 12.200 7.995 15.617 1.00 0.00 O +HETATM 1088 H1 HOH A 363 11.963 8.809 15.173 1.00 0.00 H +HETATM 1089 H2 HOH A 363 11.811 7.306 15.078 1.00 0.00 H +HETATM 1090 O HOH A 364 29.821 17.854 11.920 1.00 0.00 O +HETATM 1091 H1 HOH A 364 30.201 18.619 12.353 1.00 0.00 H +HETATM 1092 H2 HOH A 364 30.224 17.105 12.359 1.00 0.00 H +HETATM 1093 O HOH A 365 20.564 29.914 5.492 1.00 0.00 O +HETATM 1094 H1 HOH A 365 19.791 30.115 6.019 1.00 0.00 H +HETATM 1095 H2 HOH A 365 21.278 29.854 6.127 1.00 0.00 H +HETATM 1096 O HOH A 366 11.754 6.893 22.910 1.00 0.00 O +HETATM 1097 H1 HOH A 366 12.618 6.949 22.502 1.00 0.00 H +HETATM 1098 H2 HOH A 366 11.177 6.591 22.209 1.00 0.00 H +HETATM 1099 O HOH A 367 22.185 9.800 8.483 1.00 0.00 O +HETATM 1100 H1 HOH A 367 22.798 9.709 9.213 1.00 0.00 H +HETATM 1101 H2 HOH A 367 22.254 10.719 8.225 1.00 0.00 H +HETATM 1102 O HOH A 368 28.003 19.278 19.739 1.00 0.00 O +HETATM 1103 H1 HOH A 368 27.624 18.461 19.415 1.00 0.00 H +HETATM 1104 H2 HOH A 368 28.946 19.172 19.614 1.00 0.00 H +HETATM 1105 O HOH A 369 25.680 13.064 14.778 1.00 0.00 O +HETATM 1106 H1 HOH A 369 25.538 13.959 15.085 1.00 0.00 H +HETATM 1107 H2 HOH A 369 26.417 13.132 14.171 1.00 0.00 H +HETATM 1108 O HOH A 370 17.449 15.591 23.136 1.00 0.00 O +HETATM 1109 H1 HOH A 370 17.145 14.908 23.734 1.00 0.00 H +HETATM 1110 H2 HOH A 370 17.349 15.208 22.264 1.00 0.00 H +HETATM 1111 O HOH A 371 28.460 28.371 2.688 1.00 0.00 O +HETATM 1112 H1 HOH A 371 28.835 27.494 2.769 1.00 0.00 H +HETATM 1113 H2 HOH A 371 28.876 28.876 3.386 1.00 0.00 H +HETATM 1114 O HOH A 372 24.818 2.650 26.704 1.00 0.00 O +HETATM 1115 H1 HOH A 372 24.715 2.407 27.624 1.00 0.00 H +HETATM 1116 H2 HOH A 372 23.944 2.547 26.328 1.00 0.00 H +HETATM 1117 O HOH A 373 22.967 27.192 8.747 1.00 0.00 O +HETATM 1118 H1 HOH A 373 22.879 27.377 9.682 1.00 0.00 H +HETATM 1119 H2 HOH A 373 23.862 26.864 8.650 1.00 0.00 H +HETATM 1120 O HOH A 374 7.930 25.425 20.605 1.00 0.00 O +HETATM 1121 H1 HOH A 374 8.099 24.602 20.146 1.00 0.00 H +HETATM 1122 H2 HOH A 374 7.966 26.094 19.920 1.00 0.00 H +HETATM 1123 O HOH A 375 8.806 0.979 4.226 1.00 0.00 O +HETATM 1124 H1 HOH A 375 9.084 1.125 5.131 1.00 0.00 H +HETATM 1125 H2 HOH A 375 8.630 1.856 3.885 1.00 0.00 H +HETATM 1126 O HOH A 376 10.949 8.276 17.897 1.00 0.00 O +HETATM 1127 H1 HOH A 376 10.078 8.471 17.552 1.00 0.00 H +HETATM 1128 H2 HOH A 376 11.535 8.393 17.150 1.00 0.00 H +HETATM 1129 O HOH A 377 29.311 22.727 25.657 1.00 0.00 O +HETATM 1130 H1 HOH A 377 28.453 22.720 25.233 1.00 0.00 H +HETATM 1131 H2 HOH A 377 29.934 22.588 24.944 1.00 0.00 H +HETATM 1132 O HOH A 378 9.208 5.916 3.513 1.00 0.00 O +HETATM 1133 H1 HOH A 378 10.014 6.082 4.002 1.00 0.00 H +HETATM 1134 H2 HOH A 378 9.417 6.170 2.614 1.00 0.00 H +HETATM 1135 O HOH A 379 6.687 3.323 7.247 1.00 0.00 O +HETATM 1136 H1 HOH A 379 6.401 2.596 7.800 1.00 0.00 H +HETATM 1137 H2 HOH A 379 7.427 2.970 6.752 1.00 0.00 H +HETATM 1138 O HOH A 380 11.813 17.152 11.038 1.00 0.00 O +HETATM 1139 H1 HOH A 380 10.937 17.516 10.909 1.00 0.00 H +HETATM 1140 H2 HOH A 380 11.971 17.234 11.978 1.00 0.00 H +HETATM 1141 O HOH A 381 5.979 19.036 12.012 1.00 0.00 O +HETATM 1142 H1 HOH A 381 6.823 19.262 12.403 1.00 0.00 H +HETATM 1143 H2 HOH A 381 5.490 19.858 12.004 1.00 0.00 H +HETATM 1144 O HOH A 382 1.569 13.936 15.621 1.00 0.00 O +HETATM 1145 H1 HOH A 382 2.498 13.795 15.436 1.00 0.00 H +HETATM 1146 H2 HOH A 382 1.141 13.866 14.768 1.00 0.00 H +HETATM 1147 O HOH A 383 24.853 15.891 6.508 1.00 0.00 O +HETATM 1148 H1 HOH A 383 24.305 16.593 6.859 1.00 0.00 H +HETATM 1149 H2 HOH A 383 25.084 16.183 5.627 1.00 0.00 H +HETATM 1150 O HOH A 384 17.168 29.823 19.888 1.00 0.00 O +HETATM 1151 H1 HOH A 384 17.770 29.546 20.580 1.00 0.00 H +HETATM 1152 H2 HOH A 384 16.603 29.064 19.745 1.00 0.00 H +HETATM 1153 O HOH A 385 24.763 5.126 25.171 1.00 0.00 O +HETATM 1154 H1 HOH A 385 24.981 4.274 25.548 1.00 0.00 H +HETATM 1155 H2 HOH A 385 24.267 4.919 24.380 1.00 0.00 H +HETATM 1156 O HOH A 386 4.397 16.610 20.406 1.00 0.00 O +HETATM 1157 H1 HOH A 386 4.643 17.276 19.764 1.00 0.00 H +HETATM 1158 H2 HOH A 386 5.206 16.125 20.569 1.00 0.00 H +HETATM 1159 O HOH A 387 14.644 7.600 16.903 1.00 0.00 O +HETATM 1160 H1 HOH A 387 13.829 7.815 16.448 1.00 0.00 H +HETATM 1161 H2 HOH A 387 14.618 6.649 17.004 1.00 0.00 H +HETATM 1162 O HOH A 388 30.055 18.189 17.199 1.00 0.00 O +HETATM 1163 H1 HOH A 388 30.289 18.451 18.090 1.00 0.00 H +HETATM 1164 H2 HOH A 388 30.530 17.370 17.057 1.00 0.00 H +HETATM 1165 O HOH A 389 5.889 23.684 2.049 1.00 0.00 O +HETATM 1166 H1 HOH A 389 6.237 23.063 1.409 1.00 0.00 H +HETATM 1167 H2 HOH A 389 6.479 24.437 1.997 1.00 0.00 H +HETATM 1168 O HOH A 390 9.268 28.753 27.364 1.00 0.00 O +HETATM 1169 H1 HOH A 390 9.710 29.270 26.691 1.00 0.00 H +HETATM 1170 H2 HOH A 390 8.377 29.103 27.390 1.00 0.00 H +HETATM 1171 O HOH A 391 28.718 29.346 0.225 1.00 0.00 O +HETATM 1172 H1 HOH A 391 28.674 29.076 1.142 1.00 0.00 H +HETATM 1173 H2 HOH A 391 28.065 28.804 -0.217 1.00 0.00 H +HETATM 1174 O HOH A 392 5.198 28.934 15.618 1.00 0.00 O +HETATM 1175 H1 HOH A 392 5.875 29.330 15.069 1.00 0.00 H +HETATM 1176 H2 HOH A 392 4.820 29.669 16.101 1.00 0.00 H +HETATM 1177 O HOH A 393 25.668 11.649 19.068 1.00 0.00 O +HETATM 1178 H1 HOH A 393 25.627 11.481 18.127 1.00 0.00 H +HETATM 1179 H2 HOH A 393 24.886 12.170 19.253 1.00 0.00 H +HETATM 1180 O HOH A 394 21.088 8.480 20.793 1.00 0.00 O +HETATM 1181 H1 HOH A 394 21.597 8.554 21.601 1.00 0.00 H +HETATM 1182 H2 HOH A 394 21.744 8.357 20.107 1.00 0.00 H +HETATM 1183 O HOH A 395 2.724 1.851 9.875 1.00 0.00 O +HETATM 1184 H1 HOH A 395 3.226 1.281 9.293 1.00 0.00 H +HETATM 1185 H2 HOH A 395 1.842 1.858 9.502 1.00 0.00 H +HETATM 1186 O HOH A 396 26.058 10.914 16.392 1.00 0.00 O +HETATM 1187 H1 HOH A 396 26.908 10.567 16.120 1.00 0.00 H +HETATM 1188 H2 HOH A 396 25.918 11.676 15.830 1.00 0.00 H +HETATM 1189 O HOH A 397 12.753 22.741 23.040 1.00 0.00 O +HETATM 1190 H1 HOH A 397 11.836 22.933 22.846 1.00 0.00 H +HETATM 1191 H2 HOH A 397 13.203 23.577 22.923 1.00 0.00 H +HETATM 1192 O HOH A 398 15.802 4.532 10.596 1.00 0.00 O +HETATM 1193 H1 HOH A 398 16.446 5.181 10.313 1.00 0.00 H +HETATM 1194 H2 HOH A 398 15.043 5.049 10.866 1.00 0.00 H +HETATM 1195 O HOH A 399 21.773 10.924 16.299 1.00 0.00 O +HETATM 1196 H1 HOH A 399 21.203 10.236 15.957 1.00 0.00 H +HETATM 1197 H2 HOH A 399 21.889 11.527 15.565 1.00 0.00 H +HETATM 1198 O HOH A 400 4.257 15.393 5.321 1.00 0.00 O +HETATM 1199 H1 HOH A 400 3.760 14.800 4.758 1.00 0.00 H +HETATM 1200 H2 HOH A 400 4.727 14.816 5.923 1.00 0.00 H +HETATM 1201 O HOH A 401 13.255 22.513 11.368 1.00 0.00 O +HETATM 1202 H1 HOH A 401 12.920 21.947 10.672 1.00 0.00 H +HETATM 1203 H2 HOH A 401 13.941 23.031 10.947 1.00 0.00 H +HETATM 1204 O HOH A 402 11.158 15.030 9.238 1.00 0.00 O +HETATM 1205 H1 HOH A 402 11.324 15.696 9.906 1.00 0.00 H +HETATM 1206 H2 HOH A 402 12.020 14.841 8.868 1.00 0.00 H +HETATM 1207 O HOH A 403 2.257 2.350 18.802 1.00 0.00 O +HETATM 1208 H1 HOH A 403 1.590 1.863 19.286 1.00 0.00 H +HETATM 1209 H2 HOH A 403 3.049 2.263 19.333 1.00 0.00 H +HETATM 1210 O HOH A 404 10.282 3.056 15.568 1.00 0.00 O +HETATM 1211 H1 HOH A 404 9.590 2.401 15.665 1.00 0.00 H +HETATM 1212 H2 HOH A 404 9.815 3.873 15.393 1.00 0.00 H +HETATM 1213 O HOH A 405 19.196 31.035 22.738 1.00 0.00 O +HETATM 1214 H1 HOH A 405 18.693 30.232 22.606 1.00 0.00 H +HETATM 1215 H2 HOH A 405 20.111 30.760 22.669 1.00 0.00 H +HETATM 1216 O HOH A 406 27.676 2.512 22.925 1.00 0.00 O +HETATM 1217 H1 HOH A 406 27.428 2.254 23.813 1.00 0.00 H +HETATM 1218 H2 HOH A 406 28.223 3.288 23.044 1.00 0.00 H +HETATM 1219 O HOH A 407 12.360 17.716 18.446 1.00 0.00 O +HETATM 1220 H1 HOH A 407 12.444 18.004 17.538 1.00 0.00 H +HETATM 1221 H2 HOH A 407 13.206 17.317 18.650 1.00 0.00 H +HETATM 1222 O HOH A 408 23.562 13.245 19.814 1.00 0.00 O +HETATM 1223 H1 HOH A 408 23.268 13.337 20.720 1.00 0.00 H +HETATM 1224 H2 HOH A 408 22.818 12.848 19.360 1.00 0.00 H +HETATM 1225 O HOH A 409 17.443 29.371 16.404 1.00 0.00 O +HETATM 1226 H1 HOH A 409 17.761 29.329 17.305 1.00 0.00 H +HETATM 1227 H2 HOH A 409 17.136 30.272 16.299 1.00 0.00 H +HETATM 1228 O HOH A 410 19.534 18.278 27.761 1.00 0.00 O +HETATM 1229 H1 HOH A 410 19.917 18.048 28.607 1.00 0.00 H +HETATM 1230 H2 HOH A 410 18.763 18.801 27.981 1.00 0.00 H +HETATM 1231 O HOH A 411 27.739 24.124 3.488 1.00 0.00 O +HETATM 1232 H1 HOH A 411 27.843 23.362 2.917 1.00 0.00 H +HETATM 1233 H2 HOH A 411 28.398 24.746 3.181 1.00 0.00 H +HETATM 1234 O HOH A 412 23.907 16.956 26.733 1.00 0.00 O +HETATM 1235 H1 HOH A 412 23.236 17.484 26.301 1.00 0.00 H +HETATM 1236 H2 HOH A 412 24.369 17.572 27.301 1.00 0.00 H +HETATM 1237 O HOH A 413 15.122 24.031 9.987 1.00 0.00 O +HETATM 1238 H1 HOH A 413 14.966 24.872 10.418 1.00 0.00 H +HETATM 1239 H2 HOH A 413 15.918 24.169 9.474 1.00 0.00 H +HETATM 1240 O HOH A 414 18.427 27.609 11.606 1.00 0.00 O +HETATM 1241 H1 HOH A 414 17.827 28.323 11.821 1.00 0.00 H +HETATM 1242 H2 HOH A 414 18.895 27.914 10.828 1.00 0.00 H +HETATM 1243 O HOH A 415 21.013 16.462 19.779 1.00 0.00 O +HETATM 1244 H1 HOH A 415 20.125 16.821 19.763 1.00 0.00 H +HETATM 1245 H2 HOH A 415 21.544 17.117 19.325 1.00 0.00 H +HETATM 1246 O HOH A 416 6.314 3.828 1.419 1.00 0.00 O +HETATM 1247 H1 HOH A 416 6.309 4.604 0.859 1.00 0.00 H +HETATM 1248 H2 HOH A 416 6.125 3.102 0.825 1.00 0.00 H +HETATM 1249 O HOH A 417 16.522 20.657 23.895 1.00 0.00 O +HETATM 1250 H1 HOH A 417 16.477 19.702 23.953 1.00 0.00 H +HETATM 1251 H2 HOH A 417 15.710 20.910 23.457 1.00 0.00 H +HETATM 1252 O HOH A 418 1.209 5.845 21.447 1.00 0.00 O +HETATM 1253 H1 HOH A 418 1.202 6.800 21.512 1.00 0.00 H +HETATM 1254 H2 HOH A 418 2.068 5.588 21.781 1.00 0.00 H +HETATM 1255 O HOH A 419 27.178 13.577 1.320 1.00 0.00 O +HETATM 1256 H1 HOH A 419 26.376 13.156 1.631 1.00 0.00 H +HETATM 1257 H2 HOH A 419 27.628 12.897 0.820 1.00 0.00 H +HETATM 1258 O HOH A 420 25.776 15.416 25.577 1.00 0.00 O +HETATM 1259 H1 HOH A 420 25.385 14.549 25.689 1.00 0.00 H +HETATM 1260 H2 HOH A 420 25.173 16.010 26.023 1.00 0.00 H +HETATM 1261 O HOH A 421 11.651 18.604 22.941 1.00 0.00 O +HETATM 1262 H1 HOH A 421 11.759 18.858 22.024 1.00 0.00 H +HETATM 1263 H2 HOH A 421 12.189 17.817 23.037 1.00 0.00 H +HETATM 1264 O HOH A 422 0.247 25.932 29.049 1.00 0.00 O +HETATM 1265 H1 HOH A 422 -0.218 25.847 28.217 1.00 0.00 H +HETATM 1266 H2 HOH A 422 0.252 26.873 29.227 1.00 0.00 H +HETATM 1267 O HOH A 423 17.903 26.636 3.610 1.00 0.00 O +HETATM 1268 H1 HOH A 423 18.759 26.841 3.986 1.00 0.00 H +HETATM 1269 H2 HOH A 423 17.975 25.723 3.332 1.00 0.00 H +HETATM 1270 O HOH A 424 27.143 9.005 27.317 1.00 0.00 O +HETATM 1271 H1 HOH A 424 27.448 8.270 27.849 1.00 0.00 H +HETATM 1272 H2 HOH A 424 26.854 8.604 26.497 1.00 0.00 H +HETATM 1273 O HOH A 425 25.358 3.638 13.348 1.00 0.00 O +HETATM 1274 H1 HOH A 425 24.965 3.580 12.478 1.00 0.00 H +HETATM 1275 H2 HOH A 425 26.165 4.134 13.214 1.00 0.00 H +HETATM 1276 O HOH A 426 3.263 14.559 0.886 1.00 0.00 O +HETATM 1277 H1 HOH A 426 2.709 13.994 0.348 1.00 0.00 H +HETATM 1278 H2 HOH A 426 4.129 14.499 0.484 1.00 0.00 H +HETATM 1279 O HOH A 427 17.649 5.949 20.153 1.00 0.00 O +HETATM 1280 H1 HOH A 427 17.877 6.774 20.583 1.00 0.00 H +HETATM 1281 H2 HOH A 427 17.917 6.072 19.242 1.00 0.00 H +HETATM 1282 O HOH A 428 24.138 4.984 0.847 1.00 0.00 O +HETATM 1283 H1 HOH A 428 23.208 4.863 1.038 1.00 0.00 H +HETATM 1284 H2 HOH A 428 24.577 4.829 1.683 1.00 0.00 H +HETATM 1285 O HOH A 429 18.526 14.297 5.553 1.00 0.00 O +HETATM 1286 H1 HOH A 429 17.628 14.595 5.409 1.00 0.00 H +HETATM 1287 H2 HOH A 429 18.438 13.552 6.148 1.00 0.00 H +HETATM 1288 O HOH A 430 15.809 9.999 1.538 1.00 0.00 O +HETATM 1289 H1 HOH A 430 15.437 10.832 1.831 1.00 0.00 H +HETATM 1290 H2 HOH A 430 16.374 9.722 2.259 1.00 0.00 H +HETATM 1291 O HOH A 431 5.723 11.599 2.033 1.00 0.00 O +HETATM 1292 H1 HOH A 431 5.806 11.196 2.897 1.00 0.00 H +HETATM 1293 H2 HOH A 431 4.923 11.221 1.667 1.00 0.00 H +HETATM 1294 O HOH A 432 4.757 12.036 26.670 1.00 0.00 O +HETATM 1295 H1 HOH A 432 3.973 11.579 26.367 1.00 0.00 H +HETATM 1296 H2 HOH A 432 5.483 11.570 26.255 1.00 0.00 H +HETATM 1297 O HOH A 433 30.420 17.307 26.883 1.00 0.00 O +HETATM 1298 H1 HOH A 433 29.705 17.039 26.306 1.00 0.00 H +HETATM 1299 H2 HOH A 433 30.048 18.011 27.415 1.00 0.00 H +HETATM 1300 O HOH A 434 16.907 22.714 6.869 1.00 0.00 O +HETATM 1301 H1 HOH A 434 16.153 22.790 6.284 1.00 0.00 H +HETATM 1302 H2 HOH A 434 17.653 22.584 6.282 1.00 0.00 H +HETATM 1303 O HOH A 435 21.441 11.981 18.677 1.00 0.00 O +HETATM 1304 H1 HOH A 435 21.530 11.487 17.863 1.00 0.00 H +HETATM 1305 H2 HOH A 435 21.244 12.875 18.396 1.00 0.00 H +HETATM 1306 O HOH A 436 19.592 10.738 20.242 1.00 0.00 O +HETATM 1307 H1 HOH A 436 20.158 11.294 19.707 1.00 0.00 H +HETATM 1308 H2 HOH A 436 20.132 9.976 20.450 1.00 0.00 H +HETATM 1309 O HOH A 437 13.412 25.947 2.778 1.00 0.00 O +HETATM 1310 H1 HOH A 437 13.198 26.521 3.513 1.00 0.00 H +HETATM 1311 H2 HOH A 437 13.022 25.104 3.011 1.00 0.00 H +HETATM 1312 O HOH A 438 17.907 3.140 27.049 1.00 0.00 O +HETATM 1313 H1 HOH A 438 17.486 3.846 27.540 1.00 0.00 H +HETATM 1314 H2 HOH A 438 18.377 3.585 26.343 1.00 0.00 H +HETATM 1315 O HOH A 439 26.802 -0.121 19.237 1.00 0.00 O +HETATM 1316 H1 HOH A 439 27.273 0.131 20.032 1.00 0.00 H +HETATM 1317 H2 HOH A 439 26.745 0.686 18.726 1.00 0.00 H +HETATM 1318 O HOH A 440 3.099 19.752 18.236 1.00 0.00 O +HETATM 1319 H1 HOH A 440 2.553 20.143 18.918 1.00 0.00 H +HETATM 1320 H2 HOH A 440 3.221 20.453 17.595 1.00 0.00 H +HETATM 1321 O HOH A 441 8.825 26.338 28.857 1.00 0.00 O +HETATM 1322 H1 HOH A 441 8.885 27.151 28.355 1.00 0.00 H +HETATM 1323 H2 HOH A 441 8.941 25.646 28.207 1.00 0.00 H +HETATM 1324 O HOH A 442 22.207 30.683 14.741 1.00 0.00 O +HETATM 1325 H1 HOH A 442 21.826 29.873 15.080 1.00 0.00 H +HETATM 1326 H2 HOH A 442 21.842 30.768 13.860 1.00 0.00 H +HETATM 1327 O HOH A 443 24.228 30.589 11.074 1.00 0.00 O +HETATM 1328 H1 HOH A 443 24.599 30.437 11.944 1.00 0.00 H +HETATM 1329 H2 HOH A 443 23.475 30.000 11.028 1.00 0.00 H +HETATM 1330 O HOH A 444 27.015 27.471 29.933 1.00 0.00 O +HETATM 1331 H1 HOH A 444 27.291 26.657 29.513 1.00 0.00 H +HETATM 1332 H2 HOH A 444 26.502 27.925 29.265 1.00 0.00 H +HETATM 1333 O HOH A 445 15.590 16.995 8.452 1.00 0.00 O +HETATM 1334 H1 HOH A 445 16.081 17.504 7.808 1.00 0.00 H +HETATM 1335 H2 HOH A 445 15.024 17.636 8.884 1.00 0.00 H +HETATM 1336 O HOH A 446 5.110 6.061 24.345 1.00 0.00 O +HETATM 1337 H1 HOH A 446 5.431 5.700 25.171 1.00 0.00 H +HETATM 1338 H2 HOH A 446 4.424 6.677 24.603 1.00 0.00 H +HETATM 1339 O HOH A 447 24.652 15.372 18.517 1.00 0.00 O +HETATM 1340 H1 HOH A 447 24.848 14.924 17.693 1.00 0.00 H +HETATM 1341 H2 HOH A 447 24.396 14.671 19.116 1.00 0.00 H +HETATM 1342 O HOH A 448 14.201 1.360 17.495 1.00 0.00 O +HETATM 1343 H1 HOH A 448 14.581 1.432 18.370 1.00 0.00 H +HETATM 1344 H2 HOH A 448 13.505 2.017 17.481 1.00 0.00 H +HETATM 1345 O HOH A 449 11.775 21.744 15.139 1.00 0.00 O +HETATM 1346 H1 HOH A 449 11.684 22.280 14.351 1.00 0.00 H +HETATM 1347 H2 HOH A 449 12.379 22.236 15.695 1.00 0.00 H +HETATM 1348 O HOH A 450 29.336 21.782 6.477 1.00 0.00 O +HETATM 1349 H1 HOH A 450 29.766 21.695 7.328 1.00 0.00 H +HETATM 1350 H2 HOH A 450 30.055 21.798 5.845 1.00 0.00 H +HETATM 1351 O HOH A 451 27.708 6.036 3.540 1.00 0.00 O +HETATM 1352 H1 HOH A 451 28.649 6.182 3.446 1.00 0.00 H +HETATM 1353 H2 HOH A 451 27.316 6.897 3.396 1.00 0.00 H +HETATM 1354 O HOH A 452 0.411 9.465 26.177 1.00 0.00 O +HETATM 1355 H1 HOH A 452 0.476 8.774 26.836 1.00 0.00 H +HETATM 1356 H2 HOH A 452 -0.219 10.086 26.542 1.00 0.00 H +HETATM 1357 O HOH A 453 1.640 25.912 3.070 1.00 0.00 O +HETATM 1358 H1 HOH A 453 2.265 25.210 2.887 1.00 0.00 H +HETATM 1359 H2 HOH A 453 1.809 26.567 2.393 1.00 0.00 H +HETATM 1360 O HOH A 454 0.364 18.052 2.409 1.00 0.00 O +HETATM 1361 H1 HOH A 454 1.103 18.243 2.986 1.00 0.00 H +HETATM 1362 H2 HOH A 454 0.360 18.771 1.777 1.00 0.00 H +HETATM 1363 O HOH A 455 21.115 6.662 4.317 1.00 0.00 O +HETATM 1364 H1 HOH A 455 21.340 6.406 5.212 1.00 0.00 H +HETATM 1365 H2 HOH A 455 21.836 7.228 4.041 1.00 0.00 H +HETATM 1366 O HOH A 456 6.537 19.431 5.384 1.00 0.00 O +HETATM 1367 H1 HOH A 456 6.091 19.520 6.227 1.00 0.00 H +HETATM 1368 H2 HOH A 456 6.040 18.758 4.919 1.00 0.00 H +HETATM 1369 O HOH A 457 10.961 2.510 1.749 1.00 0.00 O +HETATM 1370 H1 HOH A 457 11.522 3.282 1.823 1.00 0.00 H +HETATM 1371 H2 HOH A 457 10.229 2.688 2.340 1.00 0.00 H +HETATM 1372 O HOH A 458 30.011 6.801 9.986 1.00 0.00 O +HETATM 1373 H1 HOH A 458 29.851 7.589 9.466 1.00 0.00 H +HETATM 1374 H2 HOH A 458 30.699 7.055 10.601 1.00 0.00 H +HETATM 1375 O HOH A 459 16.595 9.046 12.274 1.00 0.00 O +HETATM 1376 H1 HOH A 459 16.329 9.597 13.010 1.00 0.00 H +HETATM 1377 H2 HOH A 459 17.029 8.296 12.681 1.00 0.00 H +HETATM 1378 O HOH A 460 24.495 6.577 16.387 1.00 0.00 O +HETATM 1379 H1 HOH A 460 25.364 6.567 16.789 1.00 0.00 H +HETATM 1380 H2 HOH A 460 24.190 7.477 16.497 1.00 0.00 H +HETATM 1381 O HOH A 461 11.678 14.279 12.623 1.00 0.00 O +HETATM 1382 H1 HOH A 461 12.585 13.974 12.592 1.00 0.00 H +HETATM 1383 H2 HOH A 461 11.738 15.225 12.492 1.00 0.00 H +HETATM 1384 O HOH A 462 22.563 2.302 16.525 1.00 0.00 O +HETATM 1385 H1 HOH A 462 23.026 3.025 16.104 1.00 0.00 H +HETATM 1386 H2 HOH A 462 22.390 1.682 15.817 1.00 0.00 H +HETATM 1387 O HOH A 463 0.622 12.940 13.140 1.00 0.00 O +HETATM 1388 H1 HOH A 463 0.773 12.018 13.350 1.00 0.00 H +HETATM 1389 H2 HOH A 463 0.606 12.969 12.183 1.00 0.00 H +HETATM 1390 O HOH A 464 15.989 22.160 2.259 1.00 0.00 O +HETATM 1391 H1 HOH A 464 15.322 21.533 1.980 1.00 0.00 H +HETATM 1392 H2 HOH A 464 16.223 22.633 1.460 1.00 0.00 H +HETATM 1393 O HOH A 465 13.614 29.392 18.275 1.00 0.00 O +HETATM 1394 H1 HOH A 465 13.930 30.279 18.104 1.00 0.00 H +HETATM 1395 H2 HOH A 465 14.312 28.982 18.786 1.00 0.00 H +HETATM 1396 O HOH A 466 29.097 8.773 19.735 1.00 0.00 O +HETATM 1397 H1 HOH A 466 29.358 8.521 18.850 1.00 0.00 H +HETATM 1398 H2 HOH A 466 28.144 8.677 19.741 1.00 0.00 H +HETATM 1399 O HOH A 467 16.803 9.250 26.133 1.00 0.00 O +HETATM 1400 H1 HOH A 467 17.322 8.739 25.513 1.00 0.00 H +HETATM 1401 H2 HOH A 467 17.306 10.054 26.262 1.00 0.00 H +HETATM 1402 O HOH A 468 16.896 5.268 28.316 1.00 0.00 O +HETATM 1403 H1 HOH A 468 16.610 5.058 29.205 1.00 0.00 H +HETATM 1404 H2 HOH A 468 16.474 6.105 28.119 1.00 0.00 H +HETATM 1405 O HOH A 469 9.274 11.157 28.302 1.00 0.00 O +HETATM 1406 H1 HOH A 469 9.505 11.884 28.881 1.00 0.00 H +HETATM 1407 H2 HOH A 469 8.384 10.918 28.561 1.00 0.00 H +HETATM 1408 O HOH A 470 26.904 22.784 24.345 1.00 0.00 O +HETATM 1409 H1 HOH A 470 26.482 22.536 25.168 1.00 0.00 H +HETATM 1410 H2 HOH A 470 26.288 22.506 23.667 1.00 0.00 H +HETATM 1411 O HOH A 471 17.506 2.601 17.628 1.00 0.00 O +HETATM 1412 H1 HOH A 471 18.026 3.217 17.112 1.00 0.00 H +HETATM 1413 H2 HOH A 471 17.160 1.982 16.985 1.00 0.00 H +HETATM 1414 O HOH A 472 7.903 6.508 23.672 1.00 0.00 O +HETATM 1415 H1 HOH A 472 8.288 5.700 24.010 1.00 0.00 H +HETATM 1416 H2 HOH A 472 6.970 6.311 23.583 1.00 0.00 H +HETATM 1417 O HOH A 473 21.761 20.964 29.431 1.00 0.00 O +HETATM 1418 H1 HOH A 473 21.613 21.888 29.636 1.00 0.00 H +HETATM 1419 H2 HOH A 473 21.215 20.489 30.058 1.00 0.00 H +HETATM 1420 O HOH A 474 17.259 12.962 2.855 1.00 0.00 O +HETATM 1421 H1 HOH A 474 16.959 13.656 3.443 1.00 0.00 H +HETATM 1422 H2 HOH A 474 16.461 12.498 2.604 1.00 0.00 H +HETATM 1423 O HOH A 475 27.410 20.537 22.104 1.00 0.00 O +HETATM 1424 H1 HOH A 475 26.490 20.673 21.878 1.00 0.00 H +HETATM 1425 H2 HOH A 475 27.766 20.038 21.369 1.00 0.00 H +HETATM 1426 O HOH A 476 22.227 2.622 25.652 1.00 0.00 O +HETATM 1427 H1 HOH A 476 21.577 2.888 26.303 1.00 0.00 H +HETATM 1428 H2 HOH A 476 21.937 3.038 24.840 1.00 0.00 H +HETATM 1429 O HOH A 477 23.923 0.253 22.603 1.00 0.00 O +HETATM 1430 H1 HOH A 477 24.495 0.938 22.255 1.00 0.00 H +HETATM 1431 H2 HOH A 477 24.397 -0.562 22.439 1.00 0.00 H +HETATM 1432 O HOH A 478 9.710 10.091 12.127 1.00 0.00 O +HETATM 1433 H1 HOH A 478 9.608 10.629 11.342 1.00 0.00 H +HETATM 1434 H2 HOH A 478 10.253 9.355 11.844 1.00 0.00 H +HETATM 1435 O HOH A 479 16.100 18.679 20.839 1.00 0.00 O +HETATM 1436 H1 HOH A 479 15.426 18.002 20.776 1.00 0.00 H +HETATM 1437 H2 HOH A 479 16.296 18.736 21.774 1.00 0.00 H +HETATM 1438 O HOH A 480 10.465 29.593 24.727 1.00 0.00 O +HETATM 1439 H1 HOH A 480 10.171 30.082 23.959 1.00 0.00 H +HETATM 1440 H2 HOH A 480 11.076 30.184 25.168 1.00 0.00 H +HETATM 1441 O HOH A 481 26.943 19.654 26.817 1.00 0.00 O +HETATM 1442 H1 HOH A 481 27.035 19.309 25.929 1.00 0.00 H +HETATM 1443 H2 HOH A 481 26.401 20.437 26.715 1.00 0.00 H +HETATM 1444 O HOH A 482 26.827 23.224 13.005 1.00 0.00 O +HETATM 1445 H1 HOH A 482 26.076 23.065 12.433 1.00 0.00 H +HETATM 1446 H2 HOH A 482 27.157 22.350 13.215 1.00 0.00 H +HETATM 1447 O HOH A 483 6.311 25.796 8.294 1.00 0.00 O +HETATM 1448 H1 HOH A 483 5.362 25.852 8.410 1.00 0.00 H +HETATM 1449 H2 HOH A 483 6.426 25.522 7.384 1.00 0.00 H +HETATM 1450 O HOH A 484 29.880 24.901 22.359 1.00 0.00 O +HETATM 1451 H1 HOH A 484 28.973 25.172 22.503 1.00 0.00 H +HETATM 1452 H2 HOH A 484 29.840 23.946 22.311 1.00 0.00 H +HETATM 1453 O HOH A 485 11.872 30.178 12.545 1.00 0.00 O +HETATM 1454 H1 HOH A 485 11.572 31.067 12.734 1.00 0.00 H +HETATM 1455 H2 HOH A 485 11.111 29.745 12.156 1.00 0.00 H +HETATM 1456 O HOH A 486 2.467 6.598 12.992 1.00 0.00 O +HETATM 1457 H1 HOH A 486 3.202 6.782 13.577 1.00 0.00 H +HETATM 1458 H2 HOH A 486 2.771 5.873 12.445 1.00 0.00 H +HETATM 1459 O HOH A 487 22.727 0.127 25.076 1.00 0.00 O +HETATM 1460 H1 HOH A 487 23.067 0.143 24.182 1.00 0.00 H +HETATM 1461 H2 HOH A 487 22.539 1.044 25.278 1.00 0.00 H +HETATM 1462 O HOH A 488 15.359 16.954 15.271 1.00 0.00 O +HETATM 1463 H1 HOH A 488 16.199 17.133 14.848 1.00 0.00 H +HETATM 1464 H2 HOH A 488 14.780 17.650 14.959 1.00 0.00 H +HETATM 1465 O HOH A 489 6.195 18.893 28.132 1.00 0.00 O +HETATM 1466 H1 HOH A 489 5.316 19.140 27.847 1.00 0.00 H +HETATM 1467 H2 HOH A 489 6.697 19.707 28.096 1.00 0.00 H +HETATM 1468 O HOH A 490 4.835 2.130 3.183 1.00 0.00 O +HETATM 1469 H1 HOH A 490 5.115 2.911 2.706 1.00 0.00 H +HETATM 1470 H2 HOH A 490 5.648 1.659 3.370 1.00 0.00 H +HETATM 1471 O HOH A 491 14.694 12.408 2.158 1.00 0.00 O +HETATM 1472 H1 HOH A 491 14.578 12.582 3.092 1.00 0.00 H +HETATM 1473 H2 HOH A 491 13.809 12.444 1.796 1.00 0.00 H +HETATM 1474 O HOH A 492 3.454 12.403 21.280 1.00 0.00 O +HETATM 1475 H1 HOH A 492 3.081 12.953 21.969 1.00 0.00 H +HETATM 1476 H2 HOH A 492 4.305 12.131 21.624 1.00 0.00 H +HETATM 1477 O HOH A 493 13.467 5.647 6.639 1.00 0.00 O +HETATM 1478 H1 HOH A 493 12.632 5.421 7.049 1.00 0.00 H +HETATM 1479 H2 HOH A 493 13.637 6.546 6.920 1.00 0.00 H +HETATM 1480 O HOH A 494 12.194 4.783 28.266 1.00 0.00 O +HETATM 1481 H1 HOH A 494 12.759 4.685 29.032 1.00 0.00 H +HETATM 1482 H2 HOH A 494 12.576 5.512 27.777 1.00 0.00 H +HETATM 1483 O HOH A 495 16.178 5.078 0.171 1.00 0.00 O +HETATM 1484 H1 HOH A 495 16.168 5.473 1.042 1.00 0.00 H +HETATM 1485 H2 HOH A 495 16.625 4.240 0.292 1.00 0.00 H +HETATM 1486 O HOH A 496 23.535 4.302 15.274 1.00 0.00 O +HETATM 1487 H1 HOH A 496 23.910 5.090 15.667 1.00 0.00 H +HETATM 1488 H2 HOH A 496 24.210 3.988 14.673 1.00 0.00 H +HETATM 1489 O HOH A 497 14.922 26.703 7.040 1.00 0.00 O +HETATM 1490 H1 HOH A 497 15.612 27.199 6.601 1.00 0.00 H +HETATM 1491 H2 HOH A 497 14.847 27.108 7.904 1.00 0.00 H +HETATM 1492 O HOH A 498 5.592 1.558 30.723 1.00 0.00 O +HETATM 1493 H1 HOH A 498 5.519 0.693 31.127 1.00 0.00 H +HETATM 1494 H2 HOH A 498 6.269 1.454 30.055 1.00 0.00 H +HETATM 1495 O HOH A 499 14.223 30.444 11.028 1.00 0.00 O +HETATM 1496 H1 HOH A 499 13.507 30.365 11.659 1.00 0.00 H +HETATM 1497 H2 HOH A 499 15.007 30.211 11.524 1.00 0.00 H +HETATM 1498 O HOH A 500 26.490 16.785 22.952 1.00 0.00 O +HETATM 1499 H1 HOH A 500 26.100 16.159 23.562 1.00 0.00 H +HETATM 1500 H2 HOH A 500 27.307 16.371 22.673 1.00 0.00 H +HETATM 1501 O HOH A 501 2.903 20.549 13.983 1.00 0.00 O +HETATM 1502 H1 HOH A 501 3.421 21.004 13.319 1.00 0.00 H +HETATM 1503 H2 HOH A 501 2.684 21.227 14.622 1.00 0.00 H +HETATM 1504 O HOH A 502 8.025 27.436 18.670 1.00 0.00 O +HETATM 1505 H1 HOH A 502 8.082 28.315 19.045 1.00 0.00 H +HETATM 1506 H2 HOH A 502 7.108 27.346 18.410 1.00 0.00 H +HETATM 1507 O HOH A 503 17.797 16.943 13.813 1.00 0.00 O +HETATM 1508 H1 HOH A 503 18.435 16.229 13.814 1.00 0.00 H +HETATM 1509 H2 HOH A 503 18.268 17.685 14.194 1.00 0.00 H +HETATM 1510 O HOH A 504 1.627 24.594 23.619 1.00 0.00 O +HETATM 1511 H1 HOH A 504 0.706 24.772 23.429 1.00 0.00 H +HETATM 1512 H2 HOH A 504 1.637 24.338 24.541 1.00 0.00 H +HETATM 1513 O HOH A 505 21.788 27.724 27.359 1.00 0.00 O +HETATM 1514 H1 HOH A 505 22.442 27.167 26.935 1.00 0.00 H +HETATM 1515 H2 HOH A 505 22.275 28.501 27.632 1.00 0.00 H +HETATM 1516 O HOH A 506 17.095 23.883 19.082 1.00 0.00 O +HETATM 1517 H1 HOH A 506 16.362 23.625 19.640 1.00 0.00 H +HETATM 1518 H2 HOH A 506 17.377 24.728 19.431 1.00 0.00 H +HETATM 1519 O HOH A 507 7.573 1.308 28.999 1.00 0.00 O +HETATM 1520 H1 HOH A 507 7.774 1.906 28.280 1.00 0.00 H +HETATM 1521 H2 HOH A 507 8.368 1.296 29.531 1.00 0.00 H +HETATM 1522 O HOH A 508 4.228 6.765 14.972 1.00 0.00 O +HETATM 1523 H1 HOH A 508 4.044 6.647 15.904 1.00 0.00 H +HETATM 1524 H2 HOH A 508 4.761 7.559 14.930 1.00 0.00 H +HETATM 1525 O HOH A 509 22.261 16.287 22.406 1.00 0.00 O +HETATM 1526 H1 HOH A 509 22.799 17.045 22.635 1.00 0.00 H +HETATM 1527 H2 HOH A 509 22.070 16.401 21.475 1.00 0.00 H +HETATM 1528 O HOH A 510 18.753 1.390 19.705 1.00 0.00 O +HETATM 1529 H1 HOH A 510 18.325 1.967 19.072 1.00 0.00 H +HETATM 1530 H2 HOH A 510 18.234 0.586 19.685 1.00 0.00 H +HETATM 1531 O HOH A 511 12.503 26.411 27.044 1.00 0.00 O +HETATM 1532 H1 HOH A 511 13.026 27.191 27.231 1.00 0.00 H +HETATM 1533 H2 HOH A 511 12.024 26.629 26.245 1.00 0.00 H +HETATM 1534 O HOH A 512 14.197 28.225 9.255 1.00 0.00 O +HETATM 1535 H1 HOH A 512 14.143 27.600 9.978 1.00 0.00 H +HETATM 1536 H2 HOH A 512 14.232 29.082 9.679 1.00 0.00 H +HETATM 1537 O HOH A 513 19.324 7.342 11.323 1.00 0.00 O +HETATM 1538 H1 HOH A 513 19.672 8.221 11.475 1.00 0.00 H +HETATM 1539 H2 HOH A 513 19.001 7.062 12.180 1.00 0.00 H +HETATM 1540 O HOH A 514 24.802 17.774 13.731 1.00 0.00 O +HETATM 1541 H1 HOH A 514 25.631 18.080 13.362 1.00 0.00 H +HETATM 1542 H2 HOH A 514 24.138 18.077 13.112 1.00 0.00 H +HETATM 1543 O HOH A 515 0.670 9.687 16.143 1.00 0.00 O +HETATM 1544 H1 HOH A 515 1.043 8.888 16.515 1.00 0.00 H +HETATM 1545 H2 HOH A 515 0.972 10.385 16.724 1.00 0.00 H +HETATM 1546 O HOH A 516 29.540 4.882 15.132 1.00 0.00 O +HETATM 1547 H1 HOH A 516 29.427 5.833 15.124 1.00 0.00 H +HETATM 1548 H2 HOH A 516 30.217 4.715 14.476 1.00 0.00 H +HETATM 1549 O HOH A 517 27.493 27.506 20.358 1.00 0.00 O +HETATM 1550 H1 HOH A 517 27.649 27.843 19.476 1.00 0.00 H +HETATM 1551 H2 HOH A 517 27.932 28.131 20.935 1.00 0.00 H +HETATM 1552 O HOH A 518 17.492 2.800 0.015 1.00 0.00 O +HETATM 1553 H1 HOH A 518 18.412 3.039 0.130 1.00 0.00 H +HETATM 1554 H2 HOH A 518 17.504 1.851 -0.108 1.00 0.00 H +HETATM 1555 O HOH A 519 25.596 29.979 13.337 1.00 0.00 O +HETATM 1556 H1 HOH A 519 25.303 30.231 14.213 1.00 0.00 H +HETATM 1557 H2 HOH A 519 25.682 29.026 13.378 1.00 0.00 H +HETATM 1558 O HOH A 520 6.951 4.576 17.871 1.00 0.00 O +HETATM 1559 H1 HOH A 520 6.204 4.787 18.432 1.00 0.00 H +HETATM 1560 H2 HOH A 520 7.242 5.422 17.530 1.00 0.00 H +HETATM 1561 O HOH A 521 1.025 2.269 5.761 1.00 0.00 O +HETATM 1562 H1 HOH A 521 1.319 1.409 5.461 1.00 0.00 H +HETATM 1563 H2 HOH A 521 1.486 2.890 5.198 1.00 0.00 H +HETATM 1564 O HOH A 522 28.626 8.186 6.058 1.00 0.00 O +HETATM 1565 H1 HOH A 522 27.710 7.975 6.234 1.00 0.00 H +HETATM 1566 H2 HOH A 522 29.108 7.401 6.318 1.00 0.00 H +HETATM 1567 O HOH A 523 3.446 26.319 7.930 1.00 0.00 O +HETATM 1568 H1 HOH A 523 2.637 25.941 7.585 1.00 0.00 H +HETATM 1569 H2 HOH A 523 3.227 26.574 8.827 1.00 0.00 H +HETATM 1570 O HOH A 524 21.614 7.042 15.239 1.00 0.00 O +HETATM 1571 H1 HOH A 524 22.405 7.324 14.779 1.00 0.00 H +HETATM 1572 H2 HOH A 524 21.370 6.219 14.816 1.00 0.00 H +HETATM 1573 O HOH A 525 11.950 25.226 17.070 1.00 0.00 O +HETATM 1574 H1 HOH A 525 11.107 24.817 16.874 1.00 0.00 H +HETATM 1575 H2 HOH A 525 11.860 26.125 16.755 1.00 0.00 H +HETATM 1576 O HOH A 526 11.077 12.138 26.402 1.00 0.00 O +HETATM 1577 H1 HOH A 526 11.603 11.338 26.405 1.00 0.00 H +HETATM 1578 H2 HOH A 526 10.487 12.040 27.149 1.00 0.00 H +HETATM 1579 O HOH A 527 6.375 26.621 24.747 1.00 0.00 O +HETATM 1580 H1 HOH A 527 6.034 26.126 24.003 1.00 0.00 H +HETATM 1581 H2 HOH A 527 6.361 27.533 24.456 1.00 0.00 H +HETATM 1582 O HOH A 528 14.138 1.924 26.673 1.00 0.00 O +HETATM 1583 H1 HOH A 528 14.111 2.792 26.272 1.00 0.00 H +HETATM 1584 H2 HOH A 528 14.987 1.565 26.414 1.00 0.00 H +HETATM 1585 O HOH A 529 6.487 30.739 3.879 1.00 0.00 O +HETATM 1586 H1 HOH A 529 6.304 30.211 4.656 1.00 0.00 H +HETATM 1587 H2 HOH A 529 7.377 31.063 4.013 1.00 0.00 H +HETATM 1588 O HOH A 530 28.861 28.957 22.157 1.00 0.00 O +HETATM 1589 H1 HOH A 530 29.718 28.663 21.850 1.00 0.00 H +HETATM 1590 H2 HOH A 530 28.892 28.838 23.106 1.00 0.00 H +HETATM 1591 O HOH A 531 16.682 1.175 25.597 1.00 0.00 O +HETATM 1592 H1 HOH A 531 16.818 1.451 24.691 1.00 0.00 H +HETATM 1593 H2 HOH A 531 17.121 1.846 26.121 1.00 0.00 H +HETATM 1594 O HOH A 532 11.615 20.333 25.521 1.00 0.00 O +HETATM 1595 H1 HOH A 532 12.458 20.755 25.685 1.00 0.00 H +HETATM 1596 H2 HOH A 532 11.739 19.860 24.698 1.00 0.00 H +HETATM 1597 O HOH A 533 0.994 21.535 4.641 1.00 0.00 O +HETATM 1598 H1 HOH A 533 0.943 22.112 3.879 1.00 0.00 H +HETATM 1599 H2 HOH A 533 1.296 20.698 4.288 1.00 0.00 H +HETATM 1600 O HOH A 534 17.196 12.103 26.614 1.00 0.00 O +HETATM 1601 H1 HOH A 534 17.770 12.415 27.314 1.00 0.00 H +HETATM 1602 H2 HOH A 534 16.314 12.172 26.978 1.00 0.00 H +HETATM 1603 O HOH A 535 25.718 29.244 28.237 1.00 0.00 O +HETATM 1604 H1 HOH A 535 24.808 29.542 28.242 1.00 0.00 H +HETATM 1605 H2 HOH A 535 26.233 30.048 28.305 1.00 0.00 H +HETATM 1606 O HOH A 536 9.452 11.021 9.273 1.00 0.00 O +HETATM 1607 H1 HOH A 536 9.400 11.877 9.698 1.00 0.00 H +HETATM 1608 H2 HOH A 536 10.372 10.932 9.023 1.00 0.00 H +HETATM 1609 O HOH A 537 29.602 21.253 11.164 1.00 0.00 O +HETATM 1610 H1 HOH A 537 30.157 20.676 11.688 1.00 0.00 H +HETATM 1611 H2 HOH A 537 30.127 21.452 10.389 1.00 0.00 H +HETATM 1612 O HOH A 538 19.519 1.142 28.069 1.00 0.00 O +HETATM 1613 H1 HOH A 538 18.933 1.859 27.829 1.00 0.00 H +HETATM 1614 H2 HOH A 538 19.629 0.641 27.261 1.00 0.00 H +HETATM 1615 O HOH A 539 28.522 0.691 21.072 1.00 0.00 O +HETATM 1616 H1 HOH A 539 28.365 1.392 21.704 1.00 0.00 H +HETATM 1617 H2 HOH A 539 28.804 -0.053 21.605 1.00 0.00 H +HETATM 1618 O HOH A 540 2.556 2.813 14.090 1.00 0.00 O +HETATM 1619 H1 HOH A 540 2.250 2.414 14.904 1.00 0.00 H +HETATM 1620 H2 HOH A 540 2.779 2.071 13.527 1.00 0.00 H +HETATM 1621 O HOH A 541 29.437 2.075 4.714 1.00 0.00 O +HETATM 1622 H1 HOH A 541 30.312 2.334 5.003 1.00 0.00 H +HETATM 1623 H2 HOH A 541 29.423 1.123 4.814 1.00 0.00 H +HETATM 1624 O HOH A 542 11.416 4.029 11.957 1.00 0.00 O +HETATM 1625 H1 HOH A 542 12.283 4.432 11.904 1.00 0.00 H +HETATM 1626 H2 HOH A 542 11.196 3.813 11.051 1.00 0.00 H +HETATM 1627 O HOH A 543 23.792 18.798 16.094 1.00 0.00 O +HETATM 1628 H1 HOH A 543 24.035 18.445 15.238 1.00 0.00 H +HETATM 1629 H2 HOH A 543 24.350 19.568 16.204 1.00 0.00 H +HETATM 1630 O HOH A 544 24.491 7.476 29.102 1.00 0.00 O +HETATM 1631 H1 HOH A 544 24.814 6.617 29.375 1.00 0.00 H +HETATM 1632 H2 HOH A 544 25.254 8.050 29.163 1.00 0.00 H +HETATM 1633 O HOH A 545 5.369 27.828 3.922 1.00 0.00 O +HETATM 1634 H1 HOH A 545 6.276 27.907 3.627 1.00 0.00 H +HETATM 1635 H2 HOH A 545 4.855 28.249 3.233 1.00 0.00 H +HETATM 1636 O HOH A 546 29.515 4.466 11.692 1.00 0.00 O +HETATM 1637 H1 HOH A 546 29.668 5.253 11.169 1.00 0.00 H +HETATM 1638 H2 HOH A 546 30.240 4.448 12.317 1.00 0.00 H +HETATM 1639 O HOH A 547 6.598 13.886 17.058 1.00 0.00 O +HETATM 1640 H1 HOH A 547 6.691 13.702 17.993 1.00 0.00 H +HETATM 1641 H2 HOH A 547 5.748 14.319 16.982 1.00 0.00 H +HETATM 1642 O HOH A 548 8.737 8.551 25.334 1.00 0.00 O +HETATM 1643 H1 HOH A 548 8.492 7.704 24.961 1.00 0.00 H +HETATM 1644 H2 HOH A 548 9.535 8.797 24.866 1.00 0.00 H +HETATM 1645 O HOH A 549 17.101 22.791 28.629 1.00 0.00 O +HETATM 1646 H1 HOH A 549 16.826 22.903 27.719 1.00 0.00 H +HETATM 1647 H2 HOH A 549 17.396 21.882 28.680 1.00 0.00 H +HETATM 1648 O HOH A 550 11.332 13.926 17.345 1.00 0.00 O +HETATM 1649 H1 HOH A 550 12.230 14.247 17.264 1.00 0.00 H +HETATM 1650 H2 HOH A 550 11.101 13.632 16.464 1.00 0.00 H +HETATM 1651 O HOH A 551 15.242 29.026 23.031 1.00 0.00 O +HETATM 1652 H1 HOH A 551 14.510 28.412 23.078 1.00 0.00 H +HETATM 1653 H2 HOH A 551 14.836 29.868 22.824 1.00 0.00 H +HETATM 1654 O HOH A 552 13.430 29.137 27.368 1.00 0.00 O +HETATM 1655 H1 HOH A 552 14.158 29.127 26.746 1.00 0.00 H +HETATM 1656 H2 HOH A 552 12.924 29.915 27.133 1.00 0.00 H +HETATM 1657 O HOH A 553 9.201 19.493 5.004 1.00 0.00 O +HETATM 1658 H1 HOH A 553 8.255 19.572 5.132 1.00 0.00 H +HETATM 1659 H2 HOH A 553 9.407 18.601 5.284 1.00 0.00 H +HETATM 1660 O HOH A 554 -0.303 8.056 23.944 1.00 0.00 O +HETATM 1661 H1 HOH A 554 0.010 8.597 24.669 1.00 0.00 H +HETATM 1662 H2 HOH A 554 0.347 8.183 23.253 1.00 0.00 H +HETATM 1663 O HOH A 555 9.372 27.691 15.905 1.00 0.00 O +HETATM 1664 H1 HOH A 555 8.992 27.415 16.740 1.00 0.00 H +HETATM 1665 H2 HOH A 555 10.277 27.918 16.117 1.00 0.00 H +HETATM 1666 O HOH A 556 8.644 24.315 4.162 1.00 0.00 O +HETATM 1667 H1 HOH A 556 8.242 24.720 3.393 1.00 0.00 H +HETATM 1668 H2 HOH A 556 8.196 23.474 4.252 1.00 0.00 H +HETATM 1669 O HOH A 557 14.398 0.761 22.719 1.00 0.00 O +HETATM 1670 H1 HOH A 557 15.295 0.966 22.981 1.00 0.00 H +HETATM 1671 H2 HOH A 557 13.950 1.606 22.714 1.00 0.00 H +HETATM 1672 O HOH A 558 14.622 17.070 25.509 1.00 0.00 O +HETATM 1673 H1 HOH A 558 14.958 16.331 26.017 1.00 0.00 H +HETATM 1674 H2 HOH A 558 14.723 17.825 26.088 1.00 0.00 H +HETATM 1675 O HOH A 559 22.934 14.753 9.900 1.00 0.00 O +HETATM 1676 H1 HOH A 559 23.703 14.228 9.677 1.00 0.00 H +HETATM 1677 H2 HOH A 559 23.293 15.586 10.206 1.00 0.00 H +HETATM 1678 O HOH A 560 2.742 3.662 3.975 1.00 0.00 O +HETATM 1679 H1 HOH A 560 3.186 4.189 4.638 1.00 0.00 H +HETATM 1680 H2 HOH A 560 3.346 2.941 3.797 1.00 0.00 H +HETATM 1681 O HOH A 561 23.062 18.824 11.810 1.00 0.00 O +HETATM 1682 H1 HOH A 561 22.376 18.624 11.173 1.00 0.00 H +HETATM 1683 H2 HOH A 561 22.888 19.728 12.073 1.00 0.00 H +HETATM 1684 O HOH A 562 6.207 30.047 1.315 1.00 0.00 O +HETATM 1685 H1 HOH A 562 5.316 29.709 1.407 1.00 0.00 H +HETATM 1686 H2 HOH A 562 6.443 30.341 2.195 1.00 0.00 H +HETATM 1687 O HOH A 563 11.965 26.425 12.508 1.00 0.00 O +HETATM 1688 H1 HOH A 563 12.150 27.004 13.247 1.00 0.00 H +HETATM 1689 H2 HOH A 563 11.787 25.574 12.908 1.00 0.00 H +HETATM 1690 O HOH A 564 8.544 21.378 23.451 1.00 0.00 O +HETATM 1691 H1 HOH A 564 8.149 21.333 22.580 1.00 0.00 H +HETATM 1692 H2 HOH A 564 8.771 20.472 23.659 1.00 0.00 H +HETATM 1693 O HOH A 565 22.428 2.561 3.868 1.00 0.00 O +HETATM 1694 H1 HOH A 565 22.955 2.010 3.289 1.00 0.00 H +HETATM 1695 H2 HOH A 565 21.604 2.085 3.968 1.00 0.00 H +HETATM 1696 O HOH A 566 12.921 1.278 9.039 1.00 0.00 O +HETATM 1697 H1 HOH A 566 13.581 1.859 8.661 1.00 0.00 H +HETATM 1698 H2 HOH A 566 13.396 0.773 9.699 1.00 0.00 H +HETATM 1699 O HOH A 567 20.056 24.160 7.526 1.00 0.00 O +HETATM 1700 H1 HOH A 567 19.921 23.699 6.698 1.00 0.00 H +HETATM 1701 H2 HOH A 567 20.427 23.499 8.111 1.00 0.00 H +HETATM 1702 O HOH A 568 28.792 7.490 14.768 1.00 0.00 O +HETATM 1703 H1 HOH A 568 29.001 8.126 14.084 1.00 0.00 H +HETATM 1704 H2 HOH A 568 27.850 7.346 14.681 1.00 0.00 H +HETATM 1705 O HOH A 569 20.874 0.225 12.495 1.00 0.00 O +HETATM 1706 H1 HOH A 569 20.711 0.750 11.712 1.00 0.00 H +HETATM 1707 H2 HOH A 569 21.048 -0.655 12.162 1.00 0.00 H +HETATM 1708 O HOH A 570 7.049 7.892 21.258 1.00 0.00 O +HETATM 1709 H1 HOH A 570 7.065 7.419 22.090 1.00 0.00 H +HETATM 1710 H2 HOH A 570 7.963 7.911 20.975 1.00 0.00 H +HETATM 1711 O HOH A 571 5.858 5.747 11.232 1.00 0.00 O +HETATM 1712 H1 HOH A 571 5.813 6.703 11.209 1.00 0.00 H +HETATM 1713 H2 HOH A 571 4.976 5.460 10.994 1.00 0.00 H +HETATM 1714 O HOH A 572 15.175 20.500 19.159 1.00 0.00 O +HETATM 1715 H1 HOH A 572 15.460 20.012 19.932 1.00 0.00 H +HETATM 1716 H2 HOH A 572 14.835 21.324 19.507 1.00 0.00 H +HETATM 1717 O HOH A 573 30.278 4.364 23.146 1.00 0.00 O +HETATM 1718 H1 HOH A 573 30.957 3.746 23.418 1.00 0.00 H +HETATM 1719 H2 HOH A 573 30.719 4.950 22.530 1.00 0.00 H +HETATM 1720 O HOH A 574 10.655 10.117 4.181 1.00 0.00 O +HETATM 1721 H1 HOH A 574 10.457 10.157 3.245 1.00 0.00 H +HETATM 1722 H2 HOH A 574 11.490 9.651 4.230 1.00 0.00 H +HETATM 1723 O HOH A 575 13.539 23.103 16.713 1.00 0.00 O +HETATM 1724 H1 HOH A 575 13.051 23.917 16.836 1.00 0.00 H +HETATM 1725 H2 HOH A 575 14.449 23.339 16.892 1.00 0.00 H +HETATM 1726 O HOH A 576 29.289 2.648 1.995 1.00 0.00 O +HETATM 1727 H1 HOH A 576 29.262 2.361 2.908 1.00 0.00 H +HETATM 1728 H2 HOH A 576 30.013 3.272 1.960 1.00 0.00 H +HETATM 1729 O HOH A 577 22.463 26.639 11.953 1.00 0.00 O +HETATM 1730 H1 HOH A 577 23.208 26.043 11.880 1.00 0.00 H +HETATM 1731 H2 HOH A 577 22.056 26.415 12.790 1.00 0.00 H +HETATM 1732 O HOH A 578 7.912 17.877 8.491 1.00 0.00 O +HETATM 1733 H1 HOH A 578 8.254 17.054 8.143 1.00 0.00 H +HETATM 1734 H2 HOH A 578 7.103 17.631 8.939 1.00 0.00 H +HETATM 1735 O HOH A 579 25.266 15.614 15.522 1.00 0.00 O +HETATM 1736 H1 HOH A 579 25.678 16.216 16.142 1.00 0.00 H +HETATM 1737 H2 HOH A 579 24.895 16.182 14.846 1.00 0.00 H +HETATM 1738 O HOH A 580 17.962 10.470 16.272 1.00 0.00 O +HETATM 1739 H1 HOH A 580 18.737 10.080 15.868 1.00 0.00 H +HETATM 1740 H2 HOH A 580 17.810 11.274 15.774 1.00 0.00 H +HETATM 1741 O HOH A 581 2.716 27.857 18.171 1.00 0.00 O +HETATM 1742 H1 HOH A 581 2.024 27.200 18.253 1.00 0.00 H +HETATM 1743 H2 HOH A 581 2.257 28.696 18.212 1.00 0.00 H +HETATM 1744 O HOH A 582 3.425 2.461 26.197 1.00 0.00 O +HETATM 1745 H1 HOH A 582 3.502 3.304 26.645 1.00 0.00 H +HETATM 1746 H2 HOH A 582 2.534 2.169 26.387 1.00 0.00 H +HETATM 1747 O HOH A 583 6.818 9.060 6.435 1.00 0.00 O +HETATM 1748 H1 HOH A 583 6.884 8.870 7.371 1.00 0.00 H +HETATM 1749 H2 HOH A 583 7.036 8.232 6.007 1.00 0.00 H +HETATM 1750 O HOH A 584 26.794 8.593 3.032 1.00 0.00 O +HETATM 1751 H1 HOH A 584 26.054 8.509 2.430 1.00 0.00 H +HETATM 1752 H2 HOH A 584 26.582 9.359 3.565 1.00 0.00 H +HETATM 1753 O HOH A 585 9.303 24.019 11.195 1.00 0.00 O +HETATM 1754 H1 HOH A 585 9.540 24.909 10.936 1.00 0.00 H +HETATM 1755 H2 HOH A 585 8.429 23.886 10.828 1.00 0.00 H +HETATM 1756 O HOH A 586 2.867 9.547 7.019 1.00 0.00 O +HETATM 1757 H1 HOH A 586 3.429 10.280 6.768 1.00 0.00 H +HETATM 1758 H2 HOH A 586 2.666 9.105 6.194 1.00 0.00 H +HETATM 1759 O HOH A 587 1.246 23.522 28.291 1.00 0.00 O +HETATM 1760 H1 HOH A 587 0.943 24.350 28.665 1.00 0.00 H +HETATM 1761 H2 HOH A 587 1.757 23.778 27.524 1.00 0.00 H +HETATM 1762 O HOH A 588 14.171 20.419 22.597 1.00 0.00 O +HETATM 1763 H1 HOH A 588 13.648 21.197 22.792 1.00 0.00 H +HETATM 1764 H2 HOH A 588 13.695 19.979 21.893 1.00 0.00 H +HETATM 1765 O HOH A 589 6.865 10.516 26.130 1.00 0.00 O +HETATM 1766 H1 HOH A 589 6.945 10.092 26.984 1.00 0.00 H +HETATM 1767 H2 HOH A 589 7.463 10.028 25.563 1.00 0.00 H +HETATM 1768 O HOH A 590 17.101 10.353 19.078 1.00 0.00 O +HETATM 1769 H1 HOH A 590 17.898 10.404 19.607 1.00 0.00 H +HETATM 1770 H2 HOH A 590 17.408 10.427 18.174 1.00 0.00 H +HETATM 1771 O HOH A 591 27.730 23.953 6.100 1.00 0.00 O +HETATM 1772 H1 HOH A 591 28.198 23.139 6.290 1.00 0.00 H +HETATM 1773 H2 HOH A 591 27.750 24.024 5.146 1.00 0.00 H +HETATM 1774 O HOH A 592 14.770 12.814 16.605 1.00 0.00 O +HETATM 1775 H1 HOH A 592 14.200 13.581 16.547 1.00 0.00 H +HETATM 1776 H2 HOH A 592 14.964 12.730 17.539 1.00 0.00 H +HETATM 1777 O HOH A 593 9.606 15.714 28.913 1.00 0.00 O +HETATM 1778 H1 HOH A 593 8.804 15.783 28.395 1.00 0.00 H +HETATM 1779 H2 HOH A 593 9.551 16.437 29.538 1.00 0.00 H +HETATM 1780 O HOH A 594 3.312 26.801 23.280 1.00 0.00 O +HETATM 1781 H1 HOH A 594 2.635 26.126 23.331 1.00 0.00 H +HETATM 1782 H2 HOH A 594 4.131 26.313 23.194 1.00 0.00 H +HETATM 1783 O HOH A 595 14.617 29.786 4.660 1.00 0.00 O +HETATM 1784 H1 HOH A 595 15.304 30.117 4.082 1.00 0.00 H +HETATM 1785 H2 HOH A 595 13.970 30.490 4.692 1.00 0.00 H +HETATM 1786 O HOH A 596 2.081 1.249 16.346 1.00 0.00 O +HETATM 1787 H1 HOH A 596 2.032 1.851 17.089 1.00 0.00 H +HETATM 1788 H2 HOH A 596 2.886 0.752 16.493 1.00 0.00 H +HETATM 1789 O HOH A 597 1.061 7.338 30.713 1.00 0.00 O +HETATM 1790 H1 HOH A 597 0.830 6.418 30.590 1.00 0.00 H +HETATM 1791 H2 HOH A 597 0.308 7.716 31.168 1.00 0.00 H +HETATM 1792 O HOH A 598 15.603 27.586 19.636 1.00 0.00 O +HETATM 1793 H1 HOH A 598 16.238 27.347 18.961 1.00 0.00 H +HETATM 1794 H2 HOH A 598 14.906 26.935 19.552 1.00 0.00 H +HETATM 1795 O HOH A 599 13.457 25.697 19.294 1.00 0.00 O +HETATM 1796 H1 HOH A 599 12.989 25.701 18.459 1.00 0.00 H +HETATM 1797 H2 HOH A 599 12.970 26.310 19.845 1.00 0.00 H +HETATM 1798 O HOH A 600 0.328 15.612 17.501 1.00 0.00 O +HETATM 1799 H1 HOH A 600 0.636 14.888 16.956 1.00 0.00 H +HETATM 1800 H2 HOH A 600 1.077 16.204 17.561 1.00 0.00 H +HETATM 1801 O HOH A 601 1.668 30.763 4.663 1.00 0.00 O +HETATM 1802 H1 HOH A 601 2.003 30.818 3.769 1.00 0.00 H +HETATM 1803 H2 HOH A 601 2.285 30.188 5.116 1.00 0.00 H +HETATM 1804 O HOH A 602 6.517 29.829 6.362 1.00 0.00 O +HETATM 1805 H1 HOH A 602 7.087 29.124 6.671 1.00 0.00 H +HETATM 1806 H2 HOH A 602 6.616 30.521 7.016 1.00 0.00 H +HETATM 1807 O HOH A 603 12.394 9.800 25.780 1.00 0.00 O +HETATM 1808 H1 HOH A 603 11.748 9.630 25.095 1.00 0.00 H +HETATM 1809 H2 HOH A 603 13.212 9.444 25.434 1.00 0.00 H +HETATM 1810 O HOH A 604 9.284 26.139 6.207 1.00 0.00 O +HETATM 1811 H1 HOH A 604 8.978 25.487 5.576 1.00 0.00 H +HETATM 1812 H2 HOH A 604 9.723 26.801 5.673 1.00 0.00 H +HETATM 1813 O HOH A 605 28.099 4.207 5.676 1.00 0.00 O +HETATM 1814 H1 HOH A 605 27.803 4.759 4.951 1.00 0.00 H +HETATM 1815 H2 HOH A 605 28.516 3.458 5.252 1.00 0.00 H +HETATM 1816 O HOH A 606 1.048 13.697 30.148 1.00 0.00 O +HETATM 1817 H1 HOH A 606 0.479 12.936 30.263 1.00 0.00 H +HETATM 1818 H2 HOH A 606 0.550 14.427 30.516 1.00 0.00 H +HETATM 1819 O HOH A 607 17.835 9.967 6.913 1.00 0.00 O +HETATM 1820 H1 HOH A 607 18.278 10.764 7.204 1.00 0.00 H +HETATM 1821 H2 HOH A 607 18.502 9.283 6.979 1.00 0.00 H +HETATM 1822 O HOH A 608 7.145 16.356 27.703 1.00 0.00 O +HETATM 1823 H1 HOH A 608 6.738 17.221 27.750 1.00 0.00 H +HETATM 1824 H2 HOH A 608 6.449 15.781 27.385 1.00 0.00 H +HETATM 1825 O HOH A 609 24.655 30.757 15.630 1.00 0.00 O +HETATM 1826 H1 HOH A 609 24.602 30.377 16.507 1.00 0.00 H +HETATM 1827 H2 HOH A 609 23.743 30.892 15.371 1.00 0.00 H +HETATM 1828 O HOH A 610 18.275 0.588 13.235 1.00 0.00 O +HETATM 1829 H1 HOH A 610 19.226 0.508 13.163 1.00 0.00 H +HETATM 1830 H2 HOH A 610 18.060 1.369 12.725 1.00 0.00 H +HETATM 1831 O HOH A 611 20.490 17.111 29.948 1.00 0.00 O +HETATM 1832 H1 HOH A 611 20.928 17.791 30.460 1.00 0.00 H +HETATM 1833 H2 HOH A 611 21.158 16.438 29.822 1.00 0.00 H +HETATM 1834 O HOH A 612 30.371 21.469 27.774 1.00 0.00 O +HETATM 1835 H1 HOH A 612 31.164 21.963 27.982 1.00 0.00 H +HETATM 1836 H2 HOH A 612 30.073 21.833 26.940 1.00 0.00 H +HETATM 1837 O HOH A 613 1.025 4.477 -0.229 1.00 0.00 O +HETATM 1838 H1 HOH A 613 1.944 4.670 -0.415 1.00 0.00 H +HETATM 1839 H2 HOH A 613 0.972 4.464 0.726 1.00 0.00 H +HETATM 1840 O HOH A 614 0.022 27.018 21.072 1.00 0.00 O +HETATM 1841 H1 HOH A 614 0.365 26.676 20.247 1.00 0.00 H +HETATM 1842 H2 HOH A 614 -0.300 26.246 21.537 1.00 0.00 H +HETATM 1843 O HOH A 615 9.275 1.525 6.718 1.00 0.00 O +HETATM 1844 H1 HOH A 615 10.117 1.074 6.785 1.00 0.00 H +HETATM 1845 H2 HOH A 615 8.987 1.633 7.625 1.00 0.00 H +HETATM 1846 O HOH A 616 10.596 13.127 14.955 1.00 0.00 O +HETATM 1847 H1 HOH A 616 10.851 13.604 14.164 1.00 0.00 H +HETATM 1848 H2 HOH A 616 9.647 13.032 14.882 1.00 0.00 H +HETATM 1849 O HOH A 617 8.667 5.219 15.133 1.00 0.00 O +HETATM 1850 H1 HOH A 617 8.106 5.736 15.712 1.00 0.00 H +HETATM 1851 H2 HOH A 617 8.062 4.823 14.506 1.00 0.00 H +HETATM 1852 O HOH A 618 30.195 7.119 2.562 1.00 0.00 O +HETATM 1853 H1 HOH A 618 29.625 7.434 1.860 1.00 0.00 H +HETATM 1854 H2 HOH A 618 30.574 7.914 2.937 1.00 0.00 H +HETATM 1855 O HOH A 619 26.072 29.568 24.596 1.00 0.00 O +HETATM 1856 H1 HOH A 619 26.130 28.771 25.123 1.00 0.00 H +HETATM 1857 H2 HOH A 619 25.818 29.262 23.726 1.00 0.00 H +HETATM 1858 O HOH A 620 16.167 12.829 18.879 1.00 0.00 O +HETATM 1859 H1 HOH A 620 16.296 11.920 19.150 1.00 0.00 H +HETATM 1860 H2 HOH A 620 15.877 13.277 19.674 1.00 0.00 H +HETATM 1861 O HOH A 621 3.721 8.131 0.169 1.00 0.00 O +HETATM 1862 H1 HOH A 621 2.812 7.829 0.183 1.00 0.00 H +HETATM 1863 H2 HOH A 621 4.003 8.084 1.082 1.00 0.00 H +HETATM 1864 O HOH A 622 26.767 7.082 25.353 1.00 0.00 O +HETATM 1865 H1 HOH A 622 27.625 6.663 25.296 1.00 0.00 H +HETATM 1866 H2 HOH A 622 26.151 6.406 25.070 1.00 0.00 H +HETATM 1867 O HOH A 623 19.795 23.170 12.046 1.00 0.00 O +HETATM 1868 H1 HOH A 623 19.865 22.878 11.137 1.00 0.00 H +HETATM 1869 H2 HOH A 623 19.103 23.831 12.034 1.00 0.00 H +HETATM 1870 O HOH A 624 9.902 1.554 30.205 1.00 0.00 O +HETATM 1871 H1 HOH A 624 10.217 1.858 31.056 1.00 0.00 H +HETATM 1872 H2 HOH A 624 10.356 0.722 30.065 1.00 0.00 H +HETATM 1873 O HOH A 625 22.753 13.840 5.856 1.00 0.00 O +HETATM 1874 H1 HOH A 625 23.483 14.358 6.194 1.00 0.00 H +HETATM 1875 H2 HOH A 625 22.261 14.449 5.304 1.00 0.00 H +HETATM 1876 O HOH A 626 7.985 18.211 1.835 1.00 0.00 O +HETATM 1877 H1 HOH A 626 7.936 17.632 2.595 1.00 0.00 H +HETATM 1878 H2 HOH A 626 7.330 17.867 1.228 1.00 0.00 H +HETATM 1879 O HOH A 627 24.582 28.346 4.961 1.00 0.00 O +HETATM 1880 H1 HOH A 627 24.959 27.481 4.802 1.00 0.00 H +HETATM 1881 H2 HOH A 627 24.345 28.668 4.091 1.00 0.00 H +HETATM 1882 O HOH A 628 25.032 21.898 11.384 1.00 0.00 O +HETATM 1883 H1 HOH A 628 24.303 21.581 11.918 1.00 0.00 H +HETATM 1884 H2 HOH A 628 24.614 22.332 10.641 1.00 0.00 H +HETATM 1885 O HOH A 629 18.588 6.068 17.753 1.00 0.00 O +HETATM 1886 H1 HOH A 629 18.881 5.425 17.107 1.00 0.00 H +HETATM 1887 H2 HOH A 629 18.302 6.818 17.232 1.00 0.00 H +HETATM 1888 O HOH A 630 19.565 28.608 9.265 1.00 0.00 O +HETATM 1889 H1 HOH A 630 19.006 29.148 8.705 1.00 0.00 H +HETATM 1890 H2 HOH A 630 19.857 27.896 8.696 1.00 0.00 H +HETATM 1891 O HOH A 631 29.219 10.711 27.439 1.00 0.00 O +HETATM 1892 H1 HOH A 631 28.509 10.127 27.706 1.00 0.00 H +HETATM 1893 H2 HOH A 631 28.784 11.408 26.948 1.00 0.00 H +HETATM 1894 O HOH A 632 26.700 1.440 25.260 1.00 0.00 O +HETATM 1895 H1 HOH A 632 26.056 1.849 25.840 1.00 0.00 H +HETATM 1896 H2 HOH A 632 26.302 0.606 25.011 1.00 0.00 H +HETATM 1897 O HOH A 633 26.362 13.635 7.179 1.00 0.00 O +HETATM 1898 H1 HOH A 633 25.860 14.434 7.014 1.00 0.00 H +HETATM 1899 H2 HOH A 633 27.276 13.916 7.154 1.00 0.00 H +HETATM 1900 O HOH A 634 27.904 15.935 2.523 1.00 0.00 O +HETATM 1901 H1 HOH A 634 27.693 15.153 2.013 1.00 0.00 H +HETATM 1902 H2 HOH A 634 28.802 15.791 2.823 1.00 0.00 H +HETATM 1903 O HOH A 635 27.584 17.281 16.770 1.00 0.00 O +HETATM 1904 H1 HOH A 635 28.342 17.834 16.959 1.00 0.00 H +HETATM 1905 H2 HOH A 635 27.042 17.340 17.556 1.00 0.00 H +HETATM 1906 O HOH A 636 13.973 1.703 29.419 1.00 0.00 O +HETATM 1907 H1 HOH A 636 13.880 1.817 28.473 1.00 0.00 H +HETATM 1908 H2 HOH A 636 13.884 2.587 29.777 1.00 0.00 H +HETATM 1909 O HOH A 637 26.147 7.176 6.790 1.00 0.00 O +HETATM 1910 H1 HOH A 637 25.359 7.720 6.766 1.00 0.00 H +HETATM 1911 H2 HOH A 637 25.890 6.362 6.358 1.00 0.00 H +HETATM 1912 O HOH A 638 24.374 20.809 30.362 1.00 0.00 O +HETATM 1913 H1 HOH A 638 23.482 21.117 30.202 1.00 0.00 H +HETATM 1914 H2 HOH A 638 24.829 21.569 30.725 1.00 0.00 H +HETATM 1915 O HOH A 639 20.421 9.946 0.589 1.00 0.00 O +HETATM 1916 H1 HOH A 639 21.009 9.249 0.299 1.00 0.00 H +HETATM 1917 H2 HOH A 639 19.676 9.896 -0.010 1.00 0.00 H +HETATM 1918 O HOH A 640 4.702 -0.069 25.765 1.00 0.00 O +HETATM 1919 H1 HOH A 640 4.424 0.847 25.787 1.00 0.00 H +HETATM 1920 H2 HOH A 640 4.026 -0.536 26.255 1.00 0.00 H +HETATM 1921 O HOH A 641 14.443 11.285 22.118 1.00 0.00 O +HETATM 1922 H1 HOH A 641 13.694 11.278 21.522 1.00 0.00 H +HETATM 1923 H2 HOH A 641 14.408 12.144 22.538 1.00 0.00 H +HETATM 1924 O HOH A 642 6.754 15.516 20.877 1.00 0.00 O +HETATM 1925 H1 HOH A 642 6.679 15.565 21.830 1.00 0.00 H +HETATM 1926 H2 HOH A 642 7.681 15.677 20.700 1.00 0.00 H +HETATM 1927 O HOH A 643 21.205 27.396 23.057 1.00 0.00 O +HETATM 1928 H1 HOH A 643 21.410 28.223 22.621 1.00 0.00 H +HETATM 1929 H2 HOH A 643 22.052 27.065 23.355 1.00 0.00 H +HETATM 1930 O HOH A 644 27.418 0.528 28.211 1.00 0.00 O +HETATM 1931 H1 HOH A 644 28.027 0.589 27.475 1.00 0.00 H +HETATM 1932 H2 HOH A 644 27.967 0.643 28.987 1.00 0.00 H +HETATM 1933 O HOH A 645 13.574 6.416 26.661 1.00 0.00 O +HETATM 1934 H1 HOH A 645 13.774 7.021 25.947 1.00 0.00 H +HETATM 1935 H2 HOH A 645 14.254 6.581 27.314 1.00 0.00 H +HETATM 1936 O HOH A 646 5.690 15.192 9.462 1.00 0.00 O +HETATM 1937 H1 HOH A 646 6.349 15.113 10.152 1.00 0.00 H +HETATM 1938 H2 HOH A 646 5.525 16.133 9.394 1.00 0.00 H +HETATM 1939 O HOH A 647 18.737 19.644 11.787 1.00 0.00 O +HETATM 1940 H1 HOH A 647 17.816 19.595 11.530 1.00 0.00 H +HETATM 1941 H2 HOH A 647 18.718 19.702 12.742 1.00 0.00 H +HETATM 1942 O HOH A 648 14.540 16.431 19.450 1.00 0.00 O +HETATM 1943 H1 HOH A 648 14.667 15.566 19.838 1.00 0.00 H +HETATM 1944 H2 HOH A 648 15.268 16.529 18.837 1.00 0.00 H +HETATM 1945 O HOH A 649 23.688 23.302 9.373 1.00 0.00 O +HETATM 1946 H1 HOH A 649 24.228 23.209 8.589 1.00 0.00 H +HETATM 1947 H2 HOH A 649 22.801 23.093 9.079 1.00 0.00 H +HETATM 1948 O HOH A 650 12.554 0.656 4.592 1.00 0.00 O +HETATM 1949 H1 HOH A 650 12.118 0.440 5.416 1.00 0.00 H +HETATM 1950 H2 HOH A 650 11.968 0.316 3.915 1.00 0.00 H +HETATM 1951 O HOH A 651 1.188 2.374 23.847 1.00 0.00 O +HETATM 1952 H1 HOH A 651 1.073 1.456 23.602 1.00 0.00 H +HETATM 1953 H2 HOH A 651 0.880 2.422 24.752 1.00 0.00 H +HETATM 1954 O HOH A 652 14.526 12.543 4.916 1.00 0.00 O +HETATM 1955 H1 HOH A 652 15.170 11.879 5.162 1.00 0.00 H +HETATM 1956 H2 HOH A 652 13.711 12.249 5.324 1.00 0.00 H +HETATM 1957 O HOH A 653 9.063 17.006 25.830 1.00 0.00 O +HETATM 1958 H1 HOH A 653 9.742 17.275 26.448 1.00 0.00 H +HETATM 1959 H2 HOH A 653 8.293 16.842 26.376 1.00 0.00 H +HETATM 1960 O HOH A 654 26.847 21.276 2.811 1.00 0.00 O +HETATM 1961 H1 HOH A 654 26.220 20.619 2.509 1.00 0.00 H +HETATM 1962 H2 HOH A 654 27.251 20.883 3.585 1.00 0.00 H +HETATM 1963 O HOH A 655 20.046 8.570 7.052 1.00 0.00 O +HETATM 1964 H1 HOH A 655 20.663 9.070 7.586 1.00 0.00 H +HETATM 1965 H2 HOH A 655 20.426 7.693 7.003 1.00 0.00 H +HETATM 1966 O HOH A 656 19.847 26.827 20.690 1.00 0.00 O +HETATM 1967 H1 HOH A 656 20.290 26.903 21.535 1.00 0.00 H +HETATM 1968 H2 HOH A 656 19.061 26.314 20.875 1.00 0.00 H +HETATM 1969 O HOH A 657 23.916 11.117 10.796 1.00 0.00 O +HETATM 1970 H1 HOH A 657 24.637 10.547 11.066 1.00 0.00 H +HETATM 1971 H2 HOH A 657 24.345 11.868 10.387 1.00 0.00 H +HETATM 1972 O HOH A 658 17.166 17.888 2.381 1.00 0.00 O +HETATM 1973 H1 HOH A 658 17.424 17.366 1.621 1.00 0.00 H +HETATM 1974 H2 HOH A 658 16.362 17.474 2.695 1.00 0.00 H +HETATM 1975 O HOH A 659 19.415 12.030 11.685 1.00 0.00 O +HETATM 1976 H1 HOH A 659 18.899 12.026 10.879 1.00 0.00 H +HETATM 1977 H2 HOH A 659 20.150 12.613 11.496 1.00 0.00 H +HETATM 1978 O HOH A 660 18.904 21.399 9.718 1.00 0.00 O +HETATM 1979 H1 HOH A 660 18.945 20.811 10.472 1.00 0.00 H +HETATM 1980 H2 HOH A 660 18.158 21.082 9.207 1.00 0.00 H +HETATM 1981 O HOH A 661 20.958 13.981 1.107 1.00 0.00 O +HETATM 1982 H1 HOH A 661 21.289 14.414 0.320 1.00 0.00 H +HETATM 1983 H2 HOH A 661 21.545 13.237 1.237 1.00 0.00 H +HETATM 1984 O HOH A 662 3.849 28.924 21.368 1.00 0.00 O +HETATM 1985 H1 HOH A 662 3.804 28.056 21.770 1.00 0.00 H +HETATM 1986 H2 HOH A 662 2.938 29.147 21.177 1.00 0.00 H +HETATM 1987 O HOH A 663 23.183 7.390 19.121 1.00 0.00 O +HETATM 1988 H1 HOH A 663 23.563 7.820 18.354 1.00 0.00 H +HETATM 1989 H2 HOH A 663 22.612 6.714 18.758 1.00 0.00 H +HETATM 1990 O HOH A 664 29.375 4.035 17.748 1.00 0.00 O +HETATM 1991 H1 HOH A 664 29.506 4.431 16.886 1.00 0.00 H +HETATM 1992 H2 HOH A 664 30.093 4.376 18.281 1.00 0.00 H +HETATM 1993 O HOH A 665 15.604 30.477 30.290 1.00 0.00 O +HETATM 1994 H1 HOH A 665 16.559 30.496 30.221 1.00 0.00 H +HETATM 1995 H2 HOH A 665 15.323 31.331 29.962 1.00 0.00 H +HETATM 1996 O HOH A 666 28.325 8.820 22.523 1.00 0.00 O +HETATM 1997 H1 HOH A 666 28.777 8.828 21.679 1.00 0.00 H +HETATM 1998 H2 HOH A 666 28.939 8.394 23.121 1.00 0.00 H +HETATM 1999 O HOH A 667 24.806 11.842 23.206 1.00 0.00 O +HETATM 2000 H1 HOH A 667 24.268 12.429 22.675 1.00 0.00 H +HETATM 2001 H2 HOH A 667 24.472 10.967 23.010 1.00 0.00 H +HETATM 2002 O HOH A 668 21.691 0.956 0.890 1.00 0.00 O +HETATM 2003 H1 HOH A 668 22.489 0.911 1.418 1.00 0.00 H +HETATM 2004 H2 HOH A 668 21.153 0.230 1.204 1.00 0.00 H +HETATM 2005 O HOH A 669 28.264 20.706 0.578 1.00 0.00 O +HETATM 2006 H1 HOH A 669 27.661 20.900 1.296 1.00 0.00 H +HETATM 2007 H2 HOH A 669 28.282 19.750 0.531 1.00 0.00 H +HETATM 2008 O HOH A 670 7.956 13.059 14.731 1.00 0.00 O +HETATM 2009 H1 HOH A 670 7.488 13.648 14.138 1.00 0.00 H +HETATM 2010 H2 HOH A 670 7.496 13.143 15.566 1.00 0.00 H +HETATM 2011 O HOH A 671 13.760 18.473 9.772 1.00 0.00 O +HETATM 2012 H1 HOH A 671 13.194 19.177 9.456 1.00 0.00 H +HETATM 2013 H2 HOH A 671 13.173 17.891 10.255 1.00 0.00 H +HETATM 2014 O HOH A 672 25.090 19.397 1.925 1.00 0.00 O +HETATM 2015 H1 HOH A 672 24.759 19.768 1.107 1.00 0.00 H +HETATM 2016 H2 HOH A 672 24.329 19.380 2.506 1.00 0.00 H +HETATM 2017 O HOH A 673 17.321 19.633 17.693 1.00 0.00 O +HETATM 2018 H1 HOH A 673 17.132 20.146 16.907 1.00 0.00 H +HETATM 2019 H2 HOH A 673 16.656 19.908 18.325 1.00 0.00 H +HETATM 2020 O HOH A 674 16.572 25.766 23.934 1.00 0.00 O +HETATM 2021 H1 HOH A 674 17.527 25.832 23.937 1.00 0.00 H +HETATM 2022 H2 HOH A 674 16.295 26.253 24.710 1.00 0.00 H +HETATM 2023 O HOH A 675 17.560 2.387 11.336 1.00 0.00 O +HETATM 2024 H1 HOH A 675 17.971 2.391 10.472 1.00 0.00 H +HETATM 2025 H2 HOH A 675 16.748 2.881 11.218 1.00 0.00 H +HETATM 2026 O HOH A 676 1.047 25.277 7.198 1.00 0.00 O +HETATM 2027 H1 HOH A 676 1.125 25.921 6.494 1.00 0.00 H +HETATM 2028 H2 HOH A 676 0.130 25.325 7.468 1.00 0.00 H +HETATM 2029 O HOH A 677 16.601 21.127 15.412 1.00 0.00 O +HETATM 2030 H1 HOH A 677 16.463 22.018 15.732 1.00 0.00 H +HETATM 2031 H2 HOH A 677 15.966 21.025 14.703 1.00 0.00 H +HETATM 2032 O HOH A 678 9.304 1.430 9.603 1.00 0.00 O +HETATM 2033 H1 HOH A 678 8.805 1.584 10.405 1.00 0.00 H +HETATM 2034 H2 HOH A 678 9.285 0.480 9.486 1.00 0.00 H +HETATM 2035 O HOH A 679 3.117 17.857 14.564 1.00 0.00 O +HETATM 2036 H1 HOH A 679 2.762 17.406 13.798 1.00 0.00 H +HETATM 2037 H2 HOH A 679 3.018 18.787 14.362 1.00 0.00 H +HETATM 2038 O HOH A 680 29.572 5.668 27.637 1.00 0.00 O +HETATM 2039 H1 HOH A 680 29.962 4.822 27.861 1.00 0.00 H +HETATM 2040 H2 HOH A 680 29.330 5.583 26.715 1.00 0.00 H +HETATM 2041 O HOH A 681 0.778 10.661 8.490 1.00 0.00 O +HETATM 2042 H1 HOH A 681 0.013 10.088 8.529 1.00 0.00 H +HETATM 2043 H2 HOH A 681 1.457 10.129 8.076 1.00 0.00 H +HETATM 2044 O HOH A 682 20.798 14.847 3.936 1.00 0.00 O +HETATM 2045 H1 HOH A 682 20.628 14.545 3.044 1.00 0.00 H +HETATM 2046 H2 HOH A 682 20.031 14.565 4.435 1.00 0.00 H +HETATM 2047 O HOH A 683 25.511 4.623 3.147 1.00 0.00 O +HETATM 2048 H1 HOH A 683 26.251 5.198 3.342 1.00 0.00 H +HETATM 2049 H2 HOH A 683 25.104 4.459 3.998 1.00 0.00 H +HETATM 2050 O HOH A 684 18.237 25.358 15.607 1.00 0.00 O +HETATM 2051 H1 HOH A 684 19.058 24.867 15.621 1.00 0.00 H +HETATM 2052 H2 HOH A 684 18.389 26.062 14.977 1.00 0.00 H +HETATM 2053 O HOH A 685 5.295 22.763 22.202 1.00 0.00 O +HETATM 2054 H1 HOH A 685 5.941 22.481 21.555 1.00 0.00 H +HETATM 2055 H2 HOH A 685 5.219 22.023 22.804 1.00 0.00 H +HETATM 2056 O HOH A 686 3.677 4.522 30.092 1.00 0.00 O +HETATM 2057 H1 HOH A 686 4.509 4.956 30.278 1.00 0.00 H +HETATM 2058 H2 HOH A 686 3.564 4.616 29.146 1.00 0.00 H +HETATM 2059 O HOH A 687 11.910 8.038 0.300 1.00 0.00 O +HETATM 2060 H1 HOH A 687 12.302 8.243 -0.549 1.00 0.00 H +HETATM 2061 H2 HOH A 687 12.656 7.841 0.868 1.00 0.00 H +HETATM 2062 O HOH A 688 22.790 22.547 3.785 1.00 0.00 O +HETATM 2063 H1 HOH A 688 22.785 21.877 4.468 1.00 0.00 H +HETATM 2064 H2 HOH A 688 22.976 23.362 4.250 1.00 0.00 H +HETATM 2065 O HOH A 689 4.835 4.658 19.591 1.00 0.00 O +HETATM 2066 H1 HOH A 689 4.721 3.762 19.908 1.00 0.00 H +HETATM 2067 H2 HOH A 689 4.633 5.208 20.349 1.00 0.00 H +HETATM 2068 O HOH A 690 18.263 29.876 7.103 1.00 0.00 O +HETATM 2069 H1 HOH A 690 17.732 30.666 7.198 1.00 0.00 H +HETATM 2070 H2 HOH A 690 17.663 29.226 6.736 1.00 0.00 H +HETATM 2071 O HOH A 691 11.986 11.823 5.775 1.00 0.00 O +HETATM 2072 H1 HOH A 691 11.528 11.134 5.293 1.00 0.00 H +HETATM 2073 H2 HOH A 691 11.979 11.524 6.685 1.00 0.00 H +HETATM 2074 O HOH A 692 18.289 20.270 2.051 1.00 0.00 O +HETATM 2075 H1 HOH A 692 17.765 19.471 2.113 1.00 0.00 H +HETATM 2076 H2 HOH A 692 17.644 20.973 1.965 1.00 0.00 H +HETATM 2077 O HOH A 693 22.866 11.322 29.204 1.00 0.00 O +HETATM 2078 H1 HOH A 693 23.437 11.230 28.442 1.00 0.00 H +HETATM 2079 H2 HOH A 693 21.980 11.291 28.845 1.00 0.00 H +HETATM 2080 O HOH A 694 17.739 6.997 13.545 1.00 0.00 O +HETATM 2081 H1 HOH A 694 17.504 6.069 13.545 1.00 0.00 H +HETATM 2082 H2 HOH A 694 17.624 7.274 14.454 1.00 0.00 H +HETATM 2083 O HOH A 695 24.099 24.184 30.552 1.00 0.00 O +HETATM 2084 H1 HOH A 695 23.166 24.043 30.388 1.00 0.00 H +HETATM 2085 H2 HOH A 695 24.290 23.649 31.322 1.00 0.00 H +HETATM 2086 O HOH A 696 4.910 25.798 5.624 1.00 0.00 O +HETATM 2087 H1 HOH A 696 4.363 26.245 6.270 1.00 0.00 H +HETATM 2088 H2 HOH A 696 5.219 26.496 5.047 1.00 0.00 H +HETATM 2089 O HOH A 697 7.273 13.253 25.317 1.00 0.00 O +HETATM 2090 H1 HOH A 697 7.065 12.420 25.740 1.00 0.00 H +HETATM 2091 H2 HOH A 697 8.158 13.135 24.975 1.00 0.00 H +HETATM 2092 O HOH A 698 25.947 6.222 9.621 1.00 0.00 O +HETATM 2093 H1 HOH A 698 25.998 5.409 9.120 1.00 0.00 H +HETATM 2094 H2 HOH A 698 26.266 6.895 9.020 1.00 0.00 H +HETATM 2095 O HOH A 699 13.459 8.218 7.267 1.00 0.00 O +HETATM 2096 H1 HOH A 699 14.353 8.493 7.470 1.00 0.00 H +HETATM 2097 H2 HOH A 699 12.996 8.270 8.103 1.00 0.00 H +HETATM 2098 O HOH A 700 29.814 25.380 26.557 1.00 0.00 O +HETATM 2099 H1 HOH A 700 29.278 25.869 25.933 1.00 0.00 H +HETATM 2100 H2 HOH A 700 29.772 24.474 26.250 1.00 0.00 H +HETATM 2101 O HOH A 701 20.711 10.393 25.279 1.00 0.00 O +HETATM 2102 H1 HOH A 701 20.427 10.628 26.162 1.00 0.00 H +HETATM 2103 H2 HOH A 701 21.656 10.258 25.359 1.00 0.00 H +HETATM 2104 O HOH A 702 22.903 21.004 27.040 1.00 0.00 O +HETATM 2105 H1 HOH A 702 22.442 20.869 27.868 1.00 0.00 H +HETATM 2106 H2 HOH A 702 22.604 20.288 26.479 1.00 0.00 H +HETATM 2107 O HOH A 703 21.244 24.869 19.552 1.00 0.00 O +HETATM 2108 H1 HOH A 703 20.640 25.610 19.600 1.00 0.00 H +HETATM 2109 H2 HOH A 703 20.706 24.107 19.766 1.00 0.00 H +HETATM 2110 O HOH A 704 7.931 12.802 7.589 1.00 0.00 O +HETATM 2111 H1 HOH A 704 8.234 12.401 6.774 1.00 0.00 H +HETATM 2112 H2 HOH A 704 8.127 12.152 8.263 1.00 0.00 H +HETATM 2113 O HOH A 705 9.692 22.273 6.092 1.00 0.00 O +HETATM 2114 H1 HOH A 705 8.862 22.484 5.665 1.00 0.00 H +HETATM 2115 H2 HOH A 705 9.450 21.690 6.812 1.00 0.00 H +HETATM 2116 O HOH A 706 25.975 27.508 1.625 1.00 0.00 O +HETATM 2117 H1 HOH A 706 26.684 28.011 2.025 1.00 0.00 H +HETATM 2118 H2 HOH A 706 26.317 27.250 0.769 1.00 0.00 H +HETATM 2119 O HOH A 707 5.703 14.595 30.247 1.00 0.00 O +HETATM 2120 H1 HOH A 707 5.765 15.287 29.589 1.00 0.00 H +HETATM 2121 H2 HOH A 707 6.579 14.550 30.631 1.00 0.00 H +HETATM 2122 O HOH A 708 9.853 19.813 15.389 1.00 0.00 O +HETATM 2123 H1 HOH A 708 9.513 19.892 16.281 1.00 0.00 H +HETATM 2124 H2 HOH A 708 10.640 20.358 15.384 1.00 0.00 H +HETATM 2125 O HOH A 709 2.395 19.356 4.187 1.00 0.00 O +HETATM 2126 H1 HOH A 709 2.707 18.815 4.913 1.00 0.00 H +HETATM 2127 H2 HOH A 709 3.099 19.316 3.539 1.00 0.00 H +HETATM 2128 O HOH A 710 20.148 23.552 14.908 1.00 0.00 O +HETATM 2129 H1 HOH A 710 20.343 22.781 15.440 1.00 0.00 H +HETATM 2130 H2 HOH A 710 20.102 23.220 14.012 1.00 0.00 H +HETATM 2131 O HOH A 711 19.169 8.193 24.754 1.00 0.00 O +HETATM 2132 H1 HOH A 711 19.695 8.980 24.895 1.00 0.00 H +HETATM 2133 H2 HOH A 711 19.629 7.507 25.238 1.00 0.00 H +HETATM 2134 O HOH A 712 31.044 20.306 0.884 1.00 0.00 O +HETATM 2135 H1 HOH A 712 31.331 21.055 1.405 1.00 0.00 H +HETATM 2136 H2 HOH A 712 30.096 20.416 0.806 1.00 0.00 H +HETATM 2137 O HOH A 713 5.552 13.922 7.252 1.00 0.00 O +HETATM 2138 H1 HOH A 713 5.410 14.302 8.119 1.00 0.00 H +HETATM 2139 H2 HOH A 713 6.463 13.628 7.266 1.00 0.00 H +HETATM 2140 O HOH A 714 4.289 21.313 11.636 1.00 0.00 O +HETATM 2141 H1 HOH A 714 3.618 20.668 11.410 1.00 0.00 H +HETATM 2142 H2 HOH A 714 3.853 22.158 11.534 1.00 0.00 H +HETATM 2143 O HOH A 715 29.565 28.864 24.921 1.00 0.00 O +HETATM 2144 H1 HOH A 715 28.930 28.148 24.892 1.00 0.00 H +HETATM 2145 H2 HOH A 715 30.417 28.430 24.893 1.00 0.00 H +HETATM 2146 O HOH A 716 25.177 11.101 27.298 1.00 0.00 O +HETATM 2147 H1 HOH A 716 25.899 10.476 27.353 1.00 0.00 H +HETATM 2148 H2 HOH A 716 25.452 11.834 27.849 1.00 0.00 H +HETATM 2149 O HOH A 717 26.895 5.566 12.137 1.00 0.00 O +HETATM 2150 H1 HOH A 717 26.567 5.927 11.314 1.00 0.00 H +HETATM 2151 H2 HOH A 717 27.768 5.236 11.924 1.00 0.00 H +HETATM 2152 O HOH A 718 26.700 6.745 18.293 1.00 0.00 O +HETATM 2153 H1 HOH A 718 26.373 7.539 18.716 1.00 0.00 H +HETATM 2154 H2 HOH A 718 27.627 6.923 18.133 1.00 0.00 H +HETATM 2155 O HOH A 719 11.248 10.332 14.580 1.00 0.00 O +HETATM 2156 H1 HOH A 719 11.057 11.246 14.790 1.00 0.00 H +HETATM 2157 H2 HOH A 719 10.904 10.211 13.696 1.00 0.00 H +HETATM 2158 O HOH A 720 23.743 26.019 19.628 1.00 0.00 O +HETATM 2159 H1 HOH A 720 23.627 26.705 18.970 1.00 0.00 H +HETATM 2160 H2 HOH A 720 22.934 25.509 19.588 1.00 0.00 H +HETATM 2161 O HOH A 721 23.822 11.905 4.452 1.00 0.00 O +HETATM 2162 H1 HOH A 721 22.982 11.454 4.366 1.00 0.00 H +HETATM 2163 H2 HOH A 721 23.629 12.672 4.991 1.00 0.00 H +HETATM 2164 O HOH A 722 3.788 11.908 6.013 1.00 0.00 O +HETATM 2165 H1 HOH A 722 3.019 12.377 5.689 1.00 0.00 H +HETATM 2166 H2 HOH A 722 4.361 12.594 6.354 1.00 0.00 H +HETATM 2167 O HOH A 723 18.381 13.872 0.496 1.00 0.00 O +HETATM 2168 H1 HOH A 723 19.328 13.760 0.584 1.00 0.00 H +HETATM 2169 H2 HOH A 723 18.041 13.737 1.380 1.00 0.00 H +HETATM 2170 O HOH A 724 20.249 3.166 21.132 1.00 0.00 O +HETATM 2171 H1 HOH A 724 20.911 3.576 20.575 1.00 0.00 H +HETATM 2172 H2 HOH A 724 19.925 2.428 20.616 1.00 0.00 H +HETATM 2173 O HOH A 725 5.183 10.240 4.398 1.00 0.00 O +HETATM 2174 H1 HOH A 725 4.589 10.753 4.946 1.00 0.00 H +HETATM 2175 H2 HOH A 725 5.838 9.900 5.008 1.00 0.00 H +HETATM 2176 O HOH A 726 21.617 29.886 21.964 1.00 0.00 O +HETATM 2177 H1 HOH A 726 22.413 30.378 22.167 1.00 0.00 H +HETATM 2178 H2 HOH A 726 21.505 29.993 21.019 1.00 0.00 H +HETATM 2179 O HOH A 727 8.792 25.616 24.723 1.00 0.00 O +HETATM 2180 H1 HOH A 727 8.765 25.079 25.515 1.00 0.00 H +HETATM 2181 H2 HOH A 727 7.941 26.054 24.701 1.00 0.00 H +HETATM 2182 O HOH A 728 8.730 9.489 16.741 1.00 0.00 O +HETATM 2183 H1 HOH A 728 8.854 10.307 17.223 1.00 0.00 H +HETATM 2184 H2 HOH A 728 8.473 9.766 15.862 1.00 0.00 H +HETATM 2185 O HOH A 729 7.792 15.151 11.224 1.00 0.00 O +HETATM 2186 H1 HOH A 729 8.164 16.028 11.127 1.00 0.00 H +HETATM 2187 H2 HOH A 729 8.526 14.560 11.059 1.00 0.00 H +HETATM 2188 O HOH A 730 23.443 8.071 13.510 1.00 0.00 O +HETATM 2189 H1 HOH A 730 23.581 7.852 12.589 1.00 0.00 H +HETATM 2190 H2 HOH A 730 23.232 9.005 13.506 1.00 0.00 H +HETATM 2191 O HOH A 731 21.511 27.894 1.453 1.00 0.00 O +HETATM 2192 H1 HOH A 731 21.429 27.512 0.580 1.00 0.00 H +HETATM 2193 H2 HOH A 731 21.577 27.141 2.040 1.00 0.00 H +HETATM 2194 O HOH A 732 30.339 17.396 9.293 1.00 0.00 O +HETATM 2195 H1 HOH A 732 30.923 16.637 9.323 1.00 0.00 H +HETATM 2196 H2 HOH A 732 30.192 17.621 10.212 1.00 0.00 H +HETATM 2197 O HOH A 733 0.212 13.558 2.751 1.00 0.00 O +HETATM 2198 H1 HOH A 733 0.191 12.779 2.195 1.00 0.00 H +HETATM 2199 H2 HOH A 733 0.124 14.291 2.141 1.00 0.00 H +HETATM 2200 O HOH A 734 27.963 2.764 10.335 1.00 0.00 O +HETATM 2201 H1 HOH A 734 27.657 2.218 11.059 1.00 0.00 H +HETATM 2202 H2 HOH A 734 28.601 3.355 10.734 1.00 0.00 H +HETATM 2203 O HOH A 735 6.037 5.792 30.313 1.00 0.00 O +HETATM 2204 H1 HOH A 735 6.673 5.986 29.625 1.00 0.00 H +HETATM 2205 H2 HOH A 735 6.142 6.504 30.945 1.00 0.00 H +HETATM 2206 O HOH A 736 16.858 1.126 15.490 1.00 0.00 O +HETATM 2207 H1 HOH A 736 17.450 0.996 14.749 1.00 0.00 H +HETATM 2208 H2 HOH A 736 15.990 1.202 15.093 1.00 0.00 H +HETATM 2209 O HOH A 737 24.665 17.014 10.368 1.00 0.00 O +HETATM 2210 H1 HOH A 737 24.047 17.565 10.848 1.00 0.00 H +HETATM 2211 H2 HOH A 737 24.784 17.461 9.530 1.00 0.00 H +HETATM 2212 O HOH A 738 21.275 17.802 16.195 1.00 0.00 O +HETATM 2213 H1 HOH A 738 20.605 18.417 16.492 1.00 0.00 H +HETATM 2214 H2 HOH A 738 22.073 18.327 16.136 1.00 0.00 H +HETATM 2215 O HOH A 739 2.940 0.807 12.377 1.00 0.00 O +HETATM 2216 H1 HOH A 739 2.757 1.115 11.490 1.00 0.00 H +HETATM 2217 H2 HOH A 739 2.306 0.105 12.523 1.00 0.00 H +HETATM 2218 O HOH A 740 0.899 11.250 1.298 1.00 0.00 O +HETATM 2219 H1 HOH A 740 1.815 11.286 1.021 1.00 0.00 H +HETATM 2220 H2 HOH A 740 0.411 11.074 0.494 1.00 0.00 H +HETATM 2221 O HOH A 741 13.648 4.397 -0.292 1.00 0.00 O +HETATM 2222 H1 HOH A 741 13.254 4.529 0.570 1.00 0.00 H +HETATM 2223 H2 HOH A 741 14.506 4.816 -0.230 1.00 0.00 H +HETATM 2224 O HOH A 742 3.419 10.942 31.008 1.00 0.00 O +HETATM 2225 H1 HOH A 742 4.098 11.296 30.434 1.00 0.00 H +HETATM 2226 H2 HOH A 742 3.398 10.007 30.807 1.00 0.00 H +HETATM 2227 O HOH A 743 8.026 28.144 3.419 1.00 0.00 O +HETATM 2228 H1 HOH A 743 8.579 28.529 2.738 1.00 0.00 H +HETATM 2229 H2 HOH A 743 8.618 28.005 4.158 1.00 0.00 H +HETATM 2230 O HOH A 744 0.939 25.839 18.795 1.00 0.00 O +HETATM 2231 H1 HOH A 744 0.213 25.455 18.303 1.00 0.00 H +HETATM 2232 H2 HOH A 744 1.593 25.142 18.843 1.00 0.00 H +HETATM 2233 O HOH A 745 18.019 14.538 20.772 1.00 0.00 O +HETATM 2234 H1 HOH A 745 17.978 14.327 19.839 1.00 0.00 H +HETATM 2235 H2 HOH A 745 18.170 13.696 21.202 1.00 0.00 H +HETATM 2236 O HOH A 746 29.265 28.468 6.918 1.00 0.00 O +HETATM 2237 H1 HOH A 746 28.310 28.505 6.961 1.00 0.00 H +HETATM 2238 H2 HOH A 746 29.475 27.543 7.044 1.00 0.00 H +HETATM 2239 O HOH A 747 5.644 26.993 13.615 1.00 0.00 O +HETATM 2240 H1 HOH A 747 5.523 27.833 14.057 1.00 0.00 H +HETATM 2241 H2 HOH A 747 6.283 27.174 12.926 1.00 0.00 H +HETATM 2242 O HOH A 748 10.858 9.315 23.739 1.00 0.00 O +HETATM 2243 H1 HOH A 748 11.134 8.521 23.280 1.00 0.00 H +HETATM 2244 H2 HOH A 748 10.498 9.876 23.052 1.00 0.00 H +HETATM 2245 O HOH A 749 22.292 23.425 26.012 1.00 0.00 O +HETATM 2246 H1 HOH A 749 22.510 22.571 26.387 1.00 0.00 H +HETATM 2247 H2 HOH A 749 21.347 23.509 26.139 1.00 0.00 H +HETATM 2248 O HOH A 750 30.075 24.382 0.508 1.00 0.00 O +HETATM 2249 H1 HOH A 750 29.456 23.861 -0.004 1.00 0.00 H +HETATM 2250 H2 HOH A 750 30.550 24.898 -0.143 1.00 0.00 H +HETATM 2251 O HOH A 751 22.487 1.274 7.656 1.00 0.00 O +HETATM 2252 H1 HOH A 751 23.428 1.439 7.712 1.00 0.00 H +HETATM 2253 H2 HOH A 751 22.420 0.357 7.389 1.00 0.00 H +HETATM 2254 O HOH A 752 18.504 6.844 3.952 1.00 0.00 O +HETATM 2255 H1 HOH A 752 19.451 6.984 3.926 1.00 0.00 H +HETATM 2256 H2 HOH A 752 18.398 5.995 4.381 1.00 0.00 H +HETATM 2257 O HOH A 753 19.670 11.124 3.023 1.00 0.00 O +HETATM 2258 H1 HOH A 753 19.025 11.831 3.003 1.00 0.00 H +HETATM 2259 H2 HOH A 753 19.870 10.956 2.102 1.00 0.00 H +HETATM 2260 O HOH A 754 29.278 13.121 16.403 1.00 0.00 O +HETATM 2261 H1 HOH A 754 29.339 12.941 17.342 1.00 0.00 H +HETATM 2262 H2 HOH A 754 29.056 12.277 16.011 1.00 0.00 H +HETATM 2263 O HOH A 755 7.393 21.540 20.910 1.00 0.00 O +HETATM 2264 H1 HOH A 755 7.583 20.646 20.627 1.00 0.00 H +HETATM 2265 H2 HOH A 755 7.821 22.094 20.257 1.00 0.00 H +HETATM 2266 O HOH A 756 5.912 8.119 18.751 1.00 0.00 O +HETATM 2267 H1 HOH A 756 5.761 9.062 18.689 1.00 0.00 H +HETATM 2268 H2 HOH A 756 6.423 8.010 19.554 1.00 0.00 H +HETATM 2269 O HOH A 757 12.853 8.824 4.791 1.00 0.00 O +HETATM 2270 H1 HOH A 757 13.026 8.605 5.706 1.00 0.00 H +HETATM 2271 H2 HOH A 757 13.666 9.223 4.481 1.00 0.00 H +HETATM 2272 O HOH A 758 22.466 21.555 12.437 1.00 0.00 O +HETATM 2273 H1 HOH A 758 21.609 21.960 12.301 1.00 0.00 H +HETATM 2274 H2 HOH A 758 22.714 21.812 13.325 1.00 0.00 H +HETATM 2275 O HOH A 759 27.325 2.381 18.023 1.00 0.00 O +HETATM 2276 H1 HOH A 759 27.959 3.095 17.956 1.00 0.00 H +HETATM 2277 H2 HOH A 759 26.992 2.272 17.132 1.00 0.00 H +HETATM 2278 O HOH A 760 24.024 15.923 1.911 1.00 0.00 O +HETATM 2279 H1 HOH A 760 24.540 15.117 1.942 1.00 0.00 H +HETATM 2280 H2 HOH A 760 23.965 16.134 0.979 1.00 0.00 H +HETATM 2281 O HOH A 761 8.354 3.002 26.869 1.00 0.00 O +HETATM 2282 H1 HOH A 761 8.461 3.460 26.035 1.00 0.00 H +HETATM 2283 H2 HOH A 761 9.238 2.717 27.102 1.00 0.00 H +HETATM 2284 O HOH A 762 5.815 10.881 18.726 1.00 0.00 O +HETATM 2285 H1 HOH A 762 5.471 11.248 17.912 1.00 0.00 H +HETATM 2286 H2 HOH A 762 6.109 11.643 19.227 1.00 0.00 H +HETATM 2287 O HOH A 763 1.571 11.829 17.414 1.00 0.00 O +HETATM 2288 H1 HOH A 763 1.046 12.371 16.825 1.00 0.00 H +HETATM 2289 H2 HOH A 763 1.985 12.455 18.009 1.00 0.00 H +HETATM 2290 O HOH A 764 7.865 27.853 7.559 1.00 0.00 O +HETATM 2291 H1 HOH A 764 7.297 27.260 8.052 1.00 0.00 H +HETATM 2292 H2 HOH A 764 8.478 27.276 7.104 1.00 0.00 H +HETATM 2293 O HOH A 765 17.431 26.707 17.905 1.00 0.00 O +HETATM 2294 H1 HOH A 765 17.728 26.054 17.272 1.00 0.00 H +HETATM 2295 H2 HOH A 765 18.168 27.312 17.991 1.00 0.00 H +HETATM 2296 O HOH A 766 3.841 5.069 22.150 1.00 0.00 O +HETATM 2297 H1 HOH A 766 4.283 5.615 22.801 1.00 0.00 H +HETATM 2298 H2 HOH A 766 3.735 4.220 22.581 1.00 0.00 H +HETATM 2299 O HOH A 767 15.442 1.111 19.895 1.00 0.00 O +HETATM 2300 H1 HOH A 767 16.091 0.409 19.848 1.00 0.00 H +HETATM 2301 H2 HOH A 767 15.152 1.110 20.807 1.00 0.00 H +HETATM 2302 O HOH A 768 19.246 22.848 5.422 1.00 0.00 O +HETATM 2303 H1 HOH A 768 19.002 23.410 4.687 1.00 0.00 H +HETATM 2304 H2 HOH A 768 19.606 22.060 5.013 1.00 0.00 H +HETATM 2305 O HOH A 769 17.549 12.519 9.529 1.00 0.00 O +HETATM 2306 H1 HOH A 769 16.932 11.870 9.867 1.00 0.00 H +HETATM 2307 H2 HOH A 769 17.208 13.358 9.838 1.00 0.00 H +HETATM 2308 O HOH A 770 2.649 24.598 14.241 1.00 0.00 O +HETATM 2309 H1 HOH A 770 3.253 25.204 14.671 1.00 0.00 H +HETATM 2310 H2 HOH A 770 2.449 23.943 14.911 1.00 0.00 H +HETATM 2311 O HOH A 771 11.514 30.748 7.036 1.00 0.00 O +HETATM 2312 H1 HOH A 771 12.080 31.128 7.708 1.00 0.00 H +HETATM 2313 H2 HOH A 771 11.384 29.843 7.316 1.00 0.00 H +HETATM 2314 O HOH A 772 9.796 6.535 1.043 1.00 0.00 O +HETATM 2315 H1 HOH A 772 9.850 5.741 0.511 1.00 0.00 H +HETATM 2316 H2 HOH A 772 10.571 7.041 0.798 1.00 0.00 H +HETATM 2317 O HOH A 773 16.860 5.202 24.238 1.00 0.00 O +HETATM 2318 H1 HOH A 773 17.675 5.506 24.637 1.00 0.00 H +HETATM 2319 H2 HOH A 773 17.122 4.868 23.380 1.00 0.00 H +HETATM 2320 O HOH A 774 11.579 27.317 20.763 1.00 0.00 O +HETATM 2321 H1 HOH A 774 10.783 27.094 21.246 1.00 0.00 H +HETATM 2322 H2 HOH A 774 11.375 28.148 20.335 1.00 0.00 H +HETATM 2323 O HOH A 775 14.299 26.198 11.336 1.00 0.00 O +HETATM 2324 H1 HOH A 775 13.452 26.286 11.774 1.00 0.00 H +HETATM 2325 H2 HOH A 775 14.924 26.060 12.048 1.00 0.00 H +HETATM 2326 O HOH A 776 13.431 22.404 30.168 1.00 0.00 O +HETATM 2327 H1 HOH A 776 13.696 23.125 29.596 1.00 0.00 H +HETATM 2328 H2 HOH A 776 12.724 22.767 30.701 1.00 0.00 H +HETATM 2329 O HOH A 777 9.805 21.319 10.746 1.00 0.00 O +HETATM 2330 H1 HOH A 777 9.677 22.258 10.884 1.00 0.00 H +HETATM 2331 H2 HOH A 777 9.429 21.150 9.882 1.00 0.00 H +HETATM 2332 O HOH A 778 21.409 6.212 7.212 1.00 0.00 O +HETATM 2333 H1 HOH A 778 21.539 6.214 8.160 1.00 0.00 H +HETATM 2334 H2 HOH A 778 21.866 5.429 6.908 1.00 0.00 H +HETATM 2335 O HOH A 779 15.810 10.684 10.220 1.00 0.00 O +HETATM 2336 H1 HOH A 779 15.555 9.986 9.617 1.00 0.00 H +HETATM 2337 H2 HOH A 779 16.285 10.235 10.920 1.00 0.00 H +HETATM 2338 O HOH A 780 5.458 9.212 15.198 1.00 0.00 O +HETATM 2339 H1 HOH A 780 5.140 9.921 15.757 1.00 0.00 H +HETATM 2340 H2 HOH A 780 6.369 9.442 15.015 1.00 0.00 H +HETATM 2341 O HOH A 781 14.542 25.479 0.184 1.00 0.00 O +HETATM 2342 H1 HOH A 781 15.022 26.286 0.002 1.00 0.00 H +HETATM 2343 H2 HOH A 781 14.135 25.628 1.037 1.00 0.00 H +HETATM 2344 O HOH A 782 0.546 4.521 2.479 1.00 0.00 O +HETATM 2345 H1 HOH A 782 0.261 5.423 2.624 1.00 0.00 H +HETATM 2346 H2 HOH A 782 1.280 4.401 3.082 1.00 0.00 H +HETATM 2347 O HOH A 783 10.902 20.778 3.313 1.00 0.00 O +HETATM 2348 H1 HOH A 783 10.460 20.125 3.856 1.00 0.00 H +HETATM 2349 H2 HOH A 783 10.808 21.597 3.800 1.00 0.00 H +HETATM 2350 O HOH A 784 23.967 8.876 6.825 1.00 0.00 O +HETATM 2351 H1 HOH A 784 23.169 9.058 7.322 1.00 0.00 H +HETATM 2352 H2 HOH A 784 24.489 9.674 6.909 1.00 0.00 H +HETATM 2353 O HOH A 785 14.794 20.145 0.727 1.00 0.00 O +HETATM 2354 H1 HOH A 785 15.048 19.355 0.249 1.00 0.00 H +HETATM 2355 H2 HOH A 785 14.221 20.617 0.124 1.00 0.00 H +HETATM 2356 O HOH A 786 3.243 23.753 10.985 1.00 0.00 O +HETATM 2357 H1 HOH A 786 3.018 23.663 10.059 1.00 0.00 H +HETATM 2358 H2 HOH A 786 2.466 24.146 11.384 1.00 0.00 H +HETATM 2359 O HOH A 787 17.059 15.409 10.021 1.00 0.00 O +HETATM 2360 H1 HOH A 787 16.542 16.045 9.526 1.00 0.00 H +HETATM 2361 H2 HOH A 787 16.746 15.494 10.921 1.00 0.00 H +HETATM 2362 O HOH A 788 19.978 20.106 18.439 1.00 0.00 O +HETATM 2363 H1 HOH A 788 20.016 20.051 19.394 1.00 0.00 H +HETATM 2364 H2 HOH A 788 19.168 19.652 18.204 1.00 0.00 H +HETATM 2365 O HOH A 789 27.389 14.048 12.754 1.00 0.00 O +HETATM 2366 H1 HOH A 789 27.856 14.615 13.368 1.00 0.00 H +HETATM 2367 H2 HOH A 789 27.195 14.613 12.006 1.00 0.00 H +HETATM 2368 O HOH A 790 0.763 7.544 27.813 1.00 0.00 O +HETATM 2369 H1 HOH A 790 0.112 6.847 27.730 1.00 0.00 H +HETATM 2370 H2 HOH A 790 0.904 7.630 28.756 1.00 0.00 H +HETATM 2371 O HOH A 791 11.295 21.781 19.117 1.00 0.00 O +HETATM 2372 H1 HOH A 791 11.212 22.549 19.683 1.00 0.00 H +HETATM 2373 H2 HOH A 791 11.732 22.108 18.331 1.00 0.00 H +HETATM 2374 O HOH A 792 13.880 19.212 14.511 1.00 0.00 O +HETATM 2375 H1 HOH A 792 13.600 19.619 15.331 1.00 0.00 H +HETATM 2376 H2 HOH A 792 14.328 19.913 14.036 1.00 0.00 H +HETATM 2377 O HOH A 793 0.167 17.221 21.809 1.00 0.00 O +HETATM 2378 H1 HOH A 793 0.766 16.530 21.526 1.00 0.00 H +HETATM 2379 H2 HOH A 793 -0.661 16.769 21.972 1.00 0.00 H +HETATM 2380 O HOH A 794 10.480 29.763 29.688 1.00 0.00 O +HETATM 2381 H1 HOH A 794 10.223 29.183 28.972 1.00 0.00 H +HETATM 2382 H2 HOH A 794 11.402 29.558 29.845 1.00 0.00 H +HETATM 2383 O HOH A 795 1.307 29.388 20.850 1.00 0.00 O +HETATM 2384 H1 HOH A 795 0.942 28.522 21.035 1.00 0.00 H +HETATM 2385 H2 HOH A 795 0.973 29.608 19.981 1.00 0.00 H +HETATM 2386 O HOH A 796 29.075 14.102 7.072 1.00 0.00 O +HETATM 2387 H1 HOH A 796 29.593 13.456 6.591 1.00 0.00 H +HETATM 2388 H2 HOH A 796 28.820 14.745 6.411 1.00 0.00 H +HETATM 2389 O HOH A 797 8.433 6.313 10.467 1.00 0.00 O +HETATM 2390 H1 HOH A 797 7.587 6.100 10.861 1.00 0.00 H +HETATM 2391 H2 HOH A 797 8.439 5.833 9.639 1.00 0.00 H +HETATM 2392 O HOH A 798 4.943 8.243 28.671 1.00 0.00 O +HETATM 2393 H1 HOH A 798 4.350 7.825 28.046 1.00 0.00 H +HETATM 2394 H2 HOH A 798 4.440 8.292 29.484 1.00 0.00 H +HETATM 2395 O HOH A 799 26.811 3.988 8.235 1.00 0.00 O +HETATM 2396 H1 HOH A 799 27.325 3.518 8.892 1.00 0.00 H +HETATM 2397 H2 HOH A 799 27.448 4.241 7.567 1.00 0.00 H +HETATM 2398 O HOH A 800 8.489 13.664 3.704 1.00 0.00 O +HETATM 2399 H1 HOH A 800 8.255 12.870 4.185 1.00 0.00 H +HETATM 2400 H2 HOH A 800 9.388 13.851 3.973 1.00 0.00 H +HETATM 2401 O HOH A 801 2.903 0.675 2.264 1.00 0.00 O +HETATM 2402 H1 HOH A 801 3.648 1.177 2.596 1.00 0.00 H +HETATM 2403 H2 HOH A 801 2.700 1.078 1.419 1.00 0.00 H +HETATM 2404 O HOH A 802 16.842 1.430 6.953 1.00 0.00 O +HETATM 2405 H1 HOH A 802 16.076 1.900 7.284 1.00 0.00 H +HETATM 2406 H2 HOH A 802 17.010 1.818 6.095 1.00 0.00 H +HETATM 2407 O HOH A 803 21.047 23.624 2.031 1.00 0.00 O +HETATM 2408 H1 HOH A 803 21.664 23.018 2.441 1.00 0.00 H +HETATM 2409 H2 HOH A 803 21.286 24.483 2.379 1.00 0.00 H +HETATM 2410 O HOH A 804 11.009 5.283 7.527 1.00 0.00 O +HETATM 2411 H1 HOH A 804 10.863 4.612 8.193 1.00 0.00 H +HETATM 2412 H2 HOH A 804 10.130 5.565 7.274 1.00 0.00 H +HETATM 2413 O HOH A 805 28.163 12.648 19.111 1.00 0.00 O +HETATM 2414 H1 HOH A 805 27.264 12.402 18.893 1.00 0.00 H +HETATM 2415 H2 HOH A 805 28.511 11.891 19.583 1.00 0.00 H +HETATM 2416 O HOH A 806 0.484 29.776 18.357 1.00 0.00 O +HETATM 2417 H1 HOH A 806 0.073 30.617 18.554 1.00 0.00 H +HETATM 2418 H2 HOH A 806 -0.065 29.396 17.671 1.00 0.00 H +HETATM 2419 O HOH A 807 19.992 20.803 3.972 1.00 0.00 O +HETATM 2420 H1 HOH A 807 20.857 20.463 3.745 1.00 0.00 H +HETATM 2421 H2 HOH A 807 19.472 20.685 3.177 1.00 0.00 H +HETATM 2422 O HOH A 808 20.239 9.623 12.303 1.00 0.00 O +HETATM 2423 H1 HOH A 808 19.986 10.545 12.330 1.00 0.00 H +HETATM 2424 H2 HOH A 808 21.175 9.624 12.504 1.00 0.00 H +HETATM 2425 O HOH A 809 27.475 18.761 24.358 1.00 0.00 O +HETATM 2426 H1 HOH A 809 27.333 19.582 23.886 1.00 0.00 H +HETATM 2427 H2 HOH A 809 27.010 18.103 23.842 1.00 0.00 H +HETATM 2428 O HOH A 810 2.056 27.301 0.691 1.00 0.00 O +HETATM 2429 H1 HOH A 810 1.315 27.563 0.145 1.00 0.00 H +HETATM 2430 H2 HOH A 810 2.590 26.748 0.121 1.00 0.00 H +HETATM 2431 O HOH A 811 2.595 23.022 21.547 1.00 0.00 O +HETATM 2432 H1 HOH A 811 3.483 22.913 21.886 1.00 0.00 H +HETATM 2433 H2 HOH A 811 2.116 23.445 22.259 1.00 0.00 H +HETATM 2434 O HOH A 812 0.560 1.929 26.657 1.00 0.00 O +HETATM 2435 H1 HOH A 812 -0.146 1.312 26.468 1.00 0.00 H +HETATM 2436 H2 HOH A 812 0.153 2.601 27.204 1.00 0.00 H +HETATM 2437 O HOH A 813 2.707 19.431 10.837 1.00 0.00 O +HETATM 2438 H1 HOH A 813 2.361 18.710 11.362 1.00 0.00 H +HETATM 2439 H2 HOH A 813 2.266 19.346 9.992 1.00 0.00 H +HETATM 2440 O HOH A 814 25.968 10.925 7.212 1.00 0.00 O +HETATM 2441 H1 HOH A 814 26.481 10.618 7.960 1.00 0.00 H +HETATM 2442 H2 HOH A 814 26.200 11.850 7.126 1.00 0.00 H +HETATM 2443 O HOH A 815 0.230 20.072 12.979 1.00 0.00 O +HETATM 2444 H1 HOH A 815 -0.230 20.119 13.817 1.00 0.00 H +HETATM 2445 H2 HOH A 815 1.128 20.331 13.184 1.00 0.00 H +HETATM 2446 O HOH A 816 9.049 12.051 17.800 1.00 0.00 O +HETATM 2447 H1 HOH A 816 8.370 12.487 18.314 1.00 0.00 H +HETATM 2448 H2 HOH A 816 9.718 12.722 17.667 1.00 0.00 H +HETATM 2449 O HOH A 817 11.395 23.483 1.305 1.00 0.00 O +HETATM 2450 H1 HOH A 817 10.808 24.229 1.182 1.00 0.00 H +HETATM 2451 H2 HOH A 817 11.488 23.404 2.254 1.00 0.00 H +HETATM 2452 O HOH A 818 5.438 27.075 17.665 1.00 0.00 O +HETATM 2453 H1 HOH A 818 5.473 27.650 16.901 1.00 0.00 H +HETATM 2454 H2 HOH A 818 4.611 27.296 18.094 1.00 0.00 H +HETATM 2455 O HOH A 819 9.689 8.426 28.155 1.00 0.00 O +HETATM 2456 H1 HOH A 819 9.577 9.352 28.371 1.00 0.00 H +HETATM 2457 H2 HOH A 819 9.504 8.374 27.218 1.00 0.00 H +HETATM 2458 O HOH A 820 28.107 27.723 11.683 1.00 0.00 O +HETATM 2459 H1 HOH A 820 27.342 27.702 12.258 1.00 0.00 H +HETATM 2460 H2 HOH A 820 28.109 28.609 11.319 1.00 0.00 H +HETATM 2461 O HOH A 821 25.125 18.595 28.490 1.00 0.00 O +HETATM 2462 H1 HOH A 821 25.916 18.892 28.039 1.00 0.00 H +HETATM 2463 H2 HOH A 821 24.796 19.376 28.937 1.00 0.00 H +HETATM 2464 O HOH A 822 20.586 26.780 7.518 1.00 0.00 O +HETATM 2465 H1 HOH A 822 20.363 25.850 7.484 1.00 0.00 H +HETATM 2466 H2 HOH A 822 21.482 26.800 7.856 1.00 0.00 H +HETATM 2467 O HOH A 823 16.465 23.601 16.451 1.00 0.00 O +HETATM 2468 H1 HOH A 823 17.097 24.203 16.058 1.00 0.00 H +HETATM 2469 H2 HOH A 823 16.725 23.547 17.371 1.00 0.00 H +HETATM 2470 O HOH A 824 20.849 18.412 10.398 1.00 0.00 O +HETATM 2471 H1 HOH A 824 20.208 18.981 10.824 1.00 0.00 H +HETATM 2472 H2 HOH A 824 20.346 17.644 10.128 1.00 0.00 H +HETATM 2473 O HOH A 825 7.823 30.047 19.583 1.00 0.00 O +HETATM 2474 H1 HOH A 825 8.455 30.599 19.124 1.00 0.00 H +HETATM 2475 H2 HOH A 825 8.151 30.003 20.482 1.00 0.00 H +HETATM 2476 O HOH A 826 1.287 19.062 8.323 1.00 0.00 O +HETATM 2477 H1 HOH A 826 0.658 18.376 8.547 1.00 0.00 H +HETATM 2478 H2 HOH A 826 1.848 18.664 7.657 1.00 0.00 H +HETATM 2479 O HOH A 827 15.598 29.508 25.763 1.00 0.00 O +HETATM 2480 H1 HOH A 827 15.862 30.427 25.811 1.00 0.00 H +HETATM 2481 H2 HOH A 827 15.644 29.293 24.832 1.00 0.00 H +HETATM 2482 O HOH A 828 25.938 27.275 13.151 1.00 0.00 O +HETATM 2483 H1 HOH A 828 25.197 26.986 12.618 1.00 0.00 H +HETATM 2484 H2 HOH A 828 26.153 26.517 13.694 1.00 0.00 H +HETATM 2485 O HOH A 829 23.760 26.499 22.469 1.00 0.00 O +HETATM 2486 H1 HOH A 829 23.539 25.743 23.013 1.00 0.00 H +HETATM 2487 H2 HOH A 829 23.396 26.290 21.608 1.00 0.00 H +HETATM 2488 O HOH A 830 3.567 21.640 25.638 1.00 0.00 O +HETATM 2489 H1 HOH A 830 3.555 20.900 26.245 1.00 0.00 H +HETATM 2490 H2 HOH A 830 4.230 21.407 24.989 1.00 0.00 H +HETATM 2491 O HOH A 831 26.220 7.626 13.642 1.00 0.00 O +HETATM 2492 H1 HOH A 831 26.265 6.887 13.037 1.00 0.00 H +HETATM 2493 H2 HOH A 831 25.298 7.672 13.897 1.00 0.00 H +HETATM 2494 O HOH A 832 7.743 27.439 11.794 1.00 0.00 O +HETATM 2495 H1 HOH A 832 8.057 28.303 12.061 1.00 0.00 H +HETATM 2496 H2 HOH A 832 8.532 26.971 11.520 1.00 0.00 H +HETATM 2497 O HOH A 833 28.556 10.574 15.612 1.00 0.00 O +HETATM 2498 H1 HOH A 833 29.443 10.432 15.943 1.00 0.00 H +HETATM 2499 H2 HOH A 833 28.571 10.216 14.725 1.00 0.00 H +HETATM 2500 O HOH A 834 5.598 17.197 13.929 1.00 0.00 O +HETATM 2501 H1 HOH A 834 5.730 17.852 13.244 1.00 0.00 H +HETATM 2502 H2 HOH A 834 4.662 17.241 14.126 1.00 0.00 H +HETATM 2503 O HOH A 835 9.070 17.596 10.859 1.00 0.00 O +HETATM 2504 H1 HOH A 835 8.644 17.831 10.035 1.00 0.00 H +HETATM 2505 H2 HOH A 835 8.899 18.340 11.438 1.00 0.00 H +HETATM 2506 O HOH A 836 26.667 13.021 28.325 1.00 0.00 O +HETATM 2507 H1 HOH A 836 26.773 13.902 28.683 1.00 0.00 H +HETATM 2508 H2 HOH A 836 27.135 13.043 27.490 1.00 0.00 H +HETATM 2509 O HOH A 837 13.732 10.136 13.432 1.00 0.00 O +HETATM 2510 H1 HOH A 837 14.292 10.877 13.664 1.00 0.00 H +HETATM 2511 H2 HOH A 837 12.929 10.276 13.933 1.00 0.00 H +HETATM 2512 O HOH A 838 2.154 16.931 12.373 1.00 0.00 O +HETATM 2513 H1 HOH A 838 1.316 16.549 12.635 1.00 0.00 H +HETATM 2514 H2 HOH A 838 2.615 16.218 11.931 1.00 0.00 H +HETATM 2515 O HOH A 839 14.853 23.543 20.475 1.00 0.00 O +HETATM 2516 H1 HOH A 839 14.696 23.778 21.390 1.00 0.00 H +HETATM 2517 H2 HOH A 839 14.385 24.210 19.972 1.00 0.00 H +HETATM 2518 O HOH A 840 7.211 6.661 5.140 1.00 0.00 O +HETATM 2519 H1 HOH A 840 7.880 6.400 4.508 1.00 0.00 H +HETATM 2520 H2 HOH A 840 6.389 6.620 4.651 1.00 0.00 H +HETATM 2521 O HOH A 841 0.068 4.727 8.518 1.00 0.00 O +HETATM 2522 H1 HOH A 841 0.973 5.036 8.474 1.00 0.00 H +HETATM 2523 H2 HOH A 841 -0.374 5.359 9.085 1.00 0.00 H +HETATM 2524 O HOH A 842 24.638 20.682 22.131 1.00 0.00 O +HETATM 2525 H1 HOH A 842 24.603 21.639 22.122 1.00 0.00 H +HETATM 2526 H2 HOH A 842 24.106 20.415 21.381 1.00 0.00 H +HETATM 2527 O HOH A 843 10.486 10.058 1.397 1.00 0.00 O +HETATM 2528 H1 HOH A 843 9.563 10.053 1.142 1.00 0.00 H +HETATM 2529 H2 HOH A 843 10.832 9.231 1.062 1.00 0.00 H +HETATM 2530 O HOH A 844 23.985 1.060 2.191 1.00 0.00 O +HETATM 2531 H1 HOH A 844 24.776 1.572 2.021 1.00 0.00 H +HETATM 2532 H2 HOH A 844 24.301 0.167 2.326 1.00 0.00 H +HETATM 2533 O HOH A 845 22.755 20.522 5.577 1.00 0.00 O +HETATM 2534 H1 HOH A 845 23.622 20.344 5.942 1.00 0.00 H +HETATM 2535 H2 HOH A 845 22.156 20.405 6.315 1.00 0.00 H +HETATM 2536 O HOH A 846 10.694 19.458 29.885 1.00 0.00 O +HETATM 2537 H1 HOH A 846 10.356 20.135 30.471 1.00 0.00 H +HETATM 2538 H2 HOH A 846 10.614 18.646 30.385 1.00 0.00 H +HETATM 2539 O HOH A 847 5.740 29.312 23.670 1.00 0.00 O +HETATM 2540 H1 HOH A 847 5.344 29.799 24.392 1.00 0.00 H +HETATM 2541 H2 HOH A 847 5.098 29.367 22.963 1.00 0.00 H +HETATM 2542 O HOH A 848 6.569 18.132 16.297 1.00 0.00 O +HETATM 2543 H1 HOH A 848 6.281 17.735 15.475 1.00 0.00 H +HETATM 2544 H2 HOH A 848 7.137 17.473 16.696 1.00 0.00 H +HETATM 2545 O HOH A 849 0.411 16.492 6.280 1.00 0.00 O +HETATM 2546 H1 HOH A 849 0.249 15.949 7.052 1.00 0.00 H +HETATM 2547 H2 HOH A 849 1.364 16.575 6.242 1.00 0.00 H +HETATM 2548 O HOH A 850 10.005 26.647 10.574 1.00 0.00 O +HETATM 2549 H1 HOH A 850 10.773 26.438 11.105 1.00 0.00 H +HETATM 2550 H2 HOH A 850 10.310 26.569 9.670 1.00 0.00 H +HETATM 2551 O HOH A 851 19.042 26.749 24.568 1.00 0.00 O +HETATM 2552 H1 HOH A 851 19.029 27.265 25.374 1.00 0.00 H +HETATM 2553 H2 HOH A 851 19.844 27.022 24.122 1.00 0.00 H +HETATM 2554 O HOH A 852 11.662 6.261 4.478 1.00 0.00 O +HETATM 2555 H1 HOH A 852 11.840 5.972 5.373 1.00 0.00 H +HETATM 2556 H2 HOH A 852 12.214 7.034 4.361 1.00 0.00 H +HETATM 2557 O HOH A 853 27.378 11.413 30.340 1.00 0.00 O +HETATM 2558 H1 HOH A 853 26.736 10.703 30.309 1.00 0.00 H +HETATM 2559 H2 HOH A 853 27.087 12.028 29.667 1.00 0.00 H +HETATM 2560 O HOH A 854 7.997 18.899 20.023 1.00 0.00 O +HETATM 2561 H1 HOH A 854 8.431 18.194 20.503 1.00 0.00 H +HETATM 2562 H2 HOH A 854 7.150 18.532 19.770 1.00 0.00 H +HETATM 2563 O HOH A 855 20.146 0.924 3.610 1.00 0.00 O +HETATM 2564 H1 HOH A 855 20.310 0.243 4.262 1.00 0.00 H +HETATM 2565 H2 HOH A 855 20.043 0.448 2.786 1.00 0.00 H +HETATM 2566 O HOH A 856 19.192 4.144 15.828 1.00 0.00 O +HETATM 2567 H1 HOH A 856 18.470 4.130 15.199 1.00 0.00 H +HETATM 2568 H2 HOH A 856 19.981 4.158 15.287 1.00 0.00 H +HETATM 2569 O HOH A 857 20.542 14.367 18.102 1.00 0.00 O +HETATM 2570 H1 HOH A 857 20.795 14.958 18.812 1.00 0.00 H +HETATM 2571 H2 HOH A 857 19.626 14.582 17.926 1.00 0.00 H +HETATM 2572 O HOH A 858 30.157 1.380 19.015 1.00 0.00 O +HETATM 2573 H1 HOH A 858 29.550 1.897 18.486 1.00 0.00 H +HETATM 2574 H2 HOH A 858 29.643 1.112 19.776 1.00 0.00 H +HETATM 2575 O HOH A 859 15.454 12.102 14.076 1.00 0.00 O +HETATM 2576 H1 HOH A 859 16.375 12.360 14.029 1.00 0.00 H +HETATM 2577 H2 HOH A 859 15.184 12.335 14.964 1.00 0.00 H +HETATM 2578 O HOH A 860 25.674 26.554 8.937 1.00 0.00 O +HETATM 2579 H1 HOH A 860 25.988 27.239 8.347 1.00 0.00 H +HETATM 2580 H2 HOH A 860 26.425 25.971 9.048 1.00 0.00 H +HETATM 2581 O HOH A 861 5.517 28.211 10.468 1.00 0.00 O +HETATM 2582 H1 HOH A 861 4.802 27.576 10.478 1.00 0.00 H +HETATM 2583 H2 HOH A 861 6.293 27.703 10.705 1.00 0.00 H +HETATM 2584 O HOH A 862 3.564 19.324 27.383 1.00 0.00 O +HETATM 2585 H1 HOH A 862 2.940 18.797 26.883 1.00 0.00 H +HETATM 2586 H2 HOH A 862 3.060 19.647 28.130 1.00 0.00 H +HETATM 2587 O HOH A 863 20.953 -0.301 19.348 1.00 0.00 O +HETATM 2588 H1 HOH A 863 20.270 0.369 19.369 1.00 0.00 H +HETATM 2589 H2 HOH A 863 21.768 0.191 19.248 1.00 0.00 H +HETATM 2590 O HOH A 864 28.247 25.231 10.272 1.00 0.00 O +HETATM 2591 H1 HOH A 864 28.802 24.693 10.836 1.00 0.00 H +HETATM 2592 H2 HOH A 864 28.243 26.092 10.690 1.00 0.00 H +HETATM 2593 O HOH A 865 21.512 10.630 4.914 1.00 0.00 O +HETATM 2594 H1 HOH A 865 21.053 10.574 5.752 1.00 0.00 H +HETATM 2595 H2 HOH A 865 20.826 10.836 4.278 1.00 0.00 H +HETATM 2596 O HOH A 866 4.158 19.043 2.252 1.00 0.00 O +HETATM 2597 H1 HOH A 866 3.893 18.419 1.577 1.00 0.00 H +HETATM 2598 H2 HOH A 866 4.796 18.565 2.783 1.00 0.00 H +HETATM 2599 O HOH A 867 24.471 8.096 1.720 1.00 0.00 O +HETATM 2600 H1 HOH A 867 23.992 7.311 1.454 1.00 0.00 H +HETATM 2601 H2 HOH A 867 23.942 8.473 2.424 1.00 0.00 H +HETATM 2602 O HOH A 868 2.715 13.652 19.102 1.00 0.00 O +HETATM 2603 H1 HOH A 868 3.167 13.218 19.826 1.00 0.00 H +HETATM 2604 H2 HOH A 868 2.246 14.379 19.512 1.00 0.00 H +HETATM 2605 O HOH A 869 3.316 15.027 10.812 1.00 0.00 O +HETATM 2606 H1 HOH A 869 4.082 15.266 10.292 1.00 0.00 H +HETATM 2607 H2 HOH A 869 3.545 14.183 11.202 1.00 0.00 H +HETATM 2608 O HOH A 870 14.299 13.637 12.227 1.00 0.00 O +HETATM 2609 H1 HOH A 870 14.914 14.371 12.204 1.00 0.00 H +HETATM 2610 H2 HOH A 870 14.685 13.020 12.849 1.00 0.00 H +HETATM 2611 O HOH A 871 7.362 21.292 28.057 1.00 0.00 O +HETATM 2612 H1 HOH A 871 8.068 21.422 27.424 1.00 0.00 H +HETATM 2613 H2 HOH A 871 6.786 22.046 27.932 1.00 0.00 H +HETATM 2614 O HOH A 872 14.444 4.251 25.079 1.00 0.00 O +HETATM 2615 H1 HOH A 872 15.312 4.558 24.816 1.00 0.00 H +HETATM 2616 H2 HOH A 872 14.145 4.897 25.719 1.00 0.00 H +HETATM 2617 O HOH A 873 25.039 1.961 8.180 1.00 0.00 O +HETATM 2618 H1 HOH A 873 25.797 2.541 8.248 1.00 0.00 H +HETATM 2619 H2 HOH A 873 25.411 1.079 8.176 1.00 0.00 H +HETATM 2620 O HOH A 874 26.509 21.285 18.349 1.00 0.00 O +HETATM 2621 H1 HOH A 874 27.022 20.605 18.786 1.00 0.00 H +HETATM 2622 H2 HOH A 874 26.991 22.094 18.516 1.00 0.00 H +HETATM 2623 O HOH A 875 23.130 8.606 3.885 1.00 0.00 O +HETATM 2624 H1 HOH A 875 22.596 9.389 4.025 1.00 0.00 H +HETATM 2625 H2 HOH A 875 23.707 8.569 4.647 1.00 0.00 H +HETATM 2626 O HOH A 876 13.458 11.538 29.299 1.00 0.00 O +HETATM 2627 H1 HOH A 876 12.969 10.742 29.092 1.00 0.00 H +HETATM 2628 H2 HOH A 876 13.064 11.859 30.110 1.00 0.00 H +HETATM 2629 O HOH A 877 7.766 1.797 11.873 1.00 0.00 O +HETATM 2630 H1 HOH A 877 7.555 2.556 12.416 1.00 0.00 H +HETATM 2631 H2 HOH A 877 6.918 1.399 11.675 1.00 0.00 H +HETATM 2632 O HOH A 878 21.626 25.814 14.298 1.00 0.00 O +HETATM 2633 H1 HOH A 878 20.950 25.166 14.496 1.00 0.00 H +HETATM 2634 H2 HOH A 878 22.409 25.487 14.739 1.00 0.00 H +HETATM 2635 O HOH A 879 4.981 23.276 4.614 1.00 0.00 O +HETATM 2636 H1 HOH A 879 4.702 24.151 4.882 1.00 0.00 H +HETATM 2637 H2 HOH A 879 5.133 23.351 3.672 1.00 0.00 H +HETATM 2638 O HOH A 880 5.099 12.098 29.226 1.00 0.00 O +HETATM 2639 H1 HOH A 880 5.315 12.931 29.645 1.00 0.00 H +HETATM 2640 H2 HOH A 880 4.742 12.343 28.373 1.00 0.00 H +HETATM 2641 O HOH A 881 12.153 16.082 27.835 1.00 0.00 O +HETATM 2642 H1 HOH A 881 11.488 15.750 28.438 1.00 0.00 H +HETATM 2643 H2 HOH A 881 11.815 16.932 27.551 1.00 0.00 H +HETATM 2644 O HOH A 882 20.002 2.558 30.662 1.00 0.00 O +HETATM 2645 H1 HOH A 882 20.717 2.011 30.987 1.00 0.00 H +HETATM 2646 H2 HOH A 882 19.858 2.259 29.765 1.00 0.00 H +HETATM 2647 O HOH A 883 14.752 12.947 27.390 1.00 0.00 O +HETATM 2648 H1 HOH A 883 14.286 12.384 28.008 1.00 0.00 H +HETATM 2649 H2 HOH A 883 14.064 13.324 26.841 1.00 0.00 H +HETATM 2650 O HOH A 884 28.804 2.293 14.626 1.00 0.00 O +HETATM 2651 H1 HOH A 884 27.958 2.269 15.074 1.00 0.00 H +HETATM 2652 H2 HOH A 884 29.139 3.174 14.793 1.00 0.00 H +HETATM 2653 O HOH A 885 22.660 10.537 13.018 1.00 0.00 O +HETATM 2654 H1 HOH A 885 23.089 10.955 12.271 1.00 0.00 H +HETATM 2655 H2 HOH A 885 22.554 11.240 13.658 1.00 0.00 H +HETATM 2656 O HOH A 886 12.122 10.986 8.681 1.00 0.00 O +HETATM 2657 H1 HOH A 886 12.383 10.144 9.054 1.00 0.00 H +HETATM 2658 H2 HOH A 886 12.846 11.576 8.893 1.00 0.00 H +HETATM 2659 O HOH A 887 29.959 24.786 16.941 1.00 0.00 O +HETATM 2660 H1 HOH A 887 30.406 25.396 16.354 1.00 0.00 H +HETATM 2661 H2 HOH A 887 29.127 25.213 17.142 1.00 0.00 H +HETATM 2662 O HOH A 888 13.858 14.905 8.291 1.00 0.00 O +HETATM 2663 H1 HOH A 888 14.144 14.179 8.846 1.00 0.00 H +HETATM 2664 H2 HOH A 888 14.481 15.608 8.474 1.00 0.00 H +HETATM 2665 O HOH A 889 16.197 19.028 6.468 1.00 0.00 O +HETATM 2666 H1 HOH A 889 17.007 18.851 5.989 1.00 0.00 H +HETATM 2667 H2 HOH A 889 15.500 18.813 5.849 1.00 0.00 H +HETATM 2668 O HOH A 890 29.177 15.100 19.358 1.00 0.00 O +HETATM 2669 H1 HOH A 890 28.843 14.203 19.354 1.00 0.00 H +HETATM 2670 H2 HOH A 890 29.827 15.117 18.655 1.00 0.00 H +HETATM 2671 O HOH A 891 1.257 15.378 8.823 1.00 0.00 O +HETATM 2672 H1 HOH A 891 1.779 15.243 9.614 1.00 0.00 H +HETATM 2673 H2 HOH A 891 1.372 14.573 8.319 1.00 0.00 H +HETATM 2674 O HOH A 892 9.434 26.851 22.163 1.00 0.00 O +HETATM 2675 H1 HOH A 892 9.489 26.436 23.024 1.00 0.00 H +HETATM 2676 H2 HOH A 892 8.962 26.219 21.621 1.00 0.00 H +HETATM 2677 O HOH A 893 17.169 28.700 2.150 1.00 0.00 O +HETATM 2678 H1 HOH A 893 16.677 28.160 1.532 1.00 0.00 H +HETATM 2679 H2 HOH A 893 17.491 28.081 2.805 1.00 0.00 H +HETATM 2680 O HOH A 894 15.527 23.377 4.713 1.00 0.00 O +HETATM 2681 H1 HOH A 894 15.904 22.927 3.956 1.00 0.00 H +HETATM 2682 H2 HOH A 894 15.394 24.277 4.415 1.00 0.00 H +HETATM 2683 O HOH A 895 28.722 22.877 29.553 1.00 0.00 O +HETATM 2684 H1 HOH A 895 28.357 22.127 30.024 1.00 0.00 H +HETATM 2685 H2 HOH A 895 29.375 22.496 28.966 1.00 0.00 H +HETATM 2686 O HOH A 896 22.218 17.333 6.369 1.00 0.00 O +HETATM 2687 H1 HOH A 896 21.267 17.256 6.450 1.00 0.00 H +HETATM 2688 H2 HOH A 896 22.390 17.203 5.436 1.00 0.00 H +HETATM 2689 O HOH A 897 1.608 0.235 28.757 1.00 0.00 O +HETATM 2690 H1 HOH A 897 2.028 0.694 29.485 1.00 0.00 H +HETATM 2691 H2 HOH A 897 1.291 0.933 28.184 1.00 0.00 H +HETATM 2692 O HOH A 898 5.685 11.730 22.567 1.00 0.00 O +HETATM 2693 H1 HOH A 898 5.818 12.157 23.413 1.00 0.00 H +HETATM 2694 H2 HOH A 898 6.546 11.756 22.148 1.00 0.00 H +HETATM 2695 O HOH A 899 8.395 1.002 15.990 1.00 0.00 O +HETATM 2696 H1 HOH A 899 7.510 1.353 16.095 1.00 0.00 H +HETATM 2697 H2 HOH A 899 8.288 0.256 15.400 1.00 0.00 H +HETATM 2698 O HOH A 900 16.460 29.550 12.329 1.00 0.00 O +HETATM 2699 H1 HOH A 900 16.142 29.193 13.158 1.00 0.00 H +HETATM 2700 H2 HOH A 900 17.105 30.210 12.584 1.00 0.00 H +HETATM 2701 O HOH A 901 8.461 24.262 27.002 1.00 0.00 O +HETATM 2702 H1 HOH A 901 8.796 23.389 26.797 1.00 0.00 H +HETATM 2703 H2 HOH A 901 7.752 24.107 27.627 1.00 0.00 H +HETATM 2704 O HOH A 902 25.732 9.031 11.369 1.00 0.00 O +HETATM 2705 H1 HOH A 902 26.154 8.674 12.151 1.00 0.00 H +HETATM 2706 H2 HOH A 902 24.994 8.443 11.206 1.00 0.00 H +HETATM 2707 O HOH A 903 6.123 21.554 9.471 1.00 0.00 O +HETATM 2708 H1 HOH A 903 6.480 22.419 9.675 1.00 0.00 H +HETATM 2709 H2 HOH A 903 5.499 21.379 10.175 1.00 0.00 H +HETATM 2710 O HOH A 904 29.458 8.785 8.493 1.00 0.00 O +HETATM 2711 H1 HOH A 904 29.272 8.721 7.556 1.00 0.00 H +HETATM 2712 H2 HOH A 904 28.834 9.435 8.818 1.00 0.00 H +HETATM 2713 O HOH A 905 15.815 19.996 10.994 1.00 0.00 O +HETATM 2714 H1 HOH A 905 16.264 20.500 10.316 1.00 0.00 H +HETATM 2715 H2 HOH A 905 15.165 19.478 10.518 1.00 0.00 H +HETATM 2716 O HOH A 906 10.668 30.084 3.129 1.00 0.00 O +HETATM 2717 H1 HOH A 906 9.981 30.643 3.492 1.00 0.00 H +HETATM 2718 H2 HOH A 906 10.377 29.894 2.238 1.00 0.00 H +HETATM 2719 O HOH A 907 28.698 15.520 14.844 1.00 0.00 O +HETATM 2720 H1 HOH A 907 29.124 14.786 15.286 1.00 0.00 H +HETATM 2721 H2 HOH A 907 28.317 16.039 15.552 1.00 0.00 H +HETATM 2722 O HOH A 908 29.999 14.187 24.886 1.00 0.00 O +HETATM 2723 H1 HOH A 908 29.950 13.687 24.071 1.00 0.00 H +HETATM 2724 H2 HOH A 908 29.511 14.990 24.705 1.00 0.00 H +HETATM 2725 O HOH A 909 12.931 22.122 5.940 1.00 0.00 O +HETATM 2726 H1 HOH A 909 13.169 22.810 6.562 1.00 0.00 H +HETATM 2727 H2 HOH A 909 13.715 21.999 5.406 1.00 0.00 H +HETATM 2728 O HOH A 910 1.550 13.581 25.719 1.00 0.00 O +HETATM 2729 H1 HOH A 910 1.694 14.014 26.560 1.00 0.00 H +HETATM 2730 H2 HOH A 910 0.685 13.881 25.440 1.00 0.00 H +HETATM 2731 O HOH A 911 4.257 2.225 20.559 1.00 0.00 O +HETATM 2732 H1 HOH A 911 4.139 2.270 21.508 1.00 0.00 H +HETATM 2733 H2 HOH A 911 4.783 1.437 20.419 1.00 0.00 H +HETATM 2734 O HOH A 912 13.586 0.975 1.365 1.00 0.00 O +HETATM 2735 H1 HOH A 912 12.652 1.187 1.376 1.00 0.00 H +HETATM 2736 H2 HOH A 912 13.799 0.877 0.437 1.00 0.00 H +HETATM 2737 O HOH A 913 10.893 18.328 27.281 1.00 0.00 O +HETATM 2738 H1 HOH A 913 11.025 19.079 26.701 1.00 0.00 H +HETATM 2739 H2 HOH A 913 10.748 18.714 28.144 1.00 0.00 H +HETATM 2740 O HOH A 914 24.013 25.362 16.149 1.00 0.00 O +HETATM 2741 H1 HOH A 914 23.536 24.721 16.676 1.00 0.00 H +HETATM 2742 H2 HOH A 914 23.858 26.197 16.590 1.00 0.00 H +HETATM 2743 O HOH A 915 14.134 4.794 17.003 1.00 0.00 O +HETATM 2744 H1 HOH A 915 13.413 4.166 17.033 1.00 0.00 H +HETATM 2745 H2 HOH A 915 14.653 4.601 17.784 1.00 0.00 H +HETATM 2746 O HOH A 916 20.548 6.784 26.462 1.00 0.00 O +HETATM 2747 H1 HOH A 916 21.466 7.034 26.563 1.00 0.00 H +HETATM 2748 H2 HOH A 916 20.190 6.817 27.349 1.00 0.00 H +HETATM 2749 O HOH A 917 30.802 0.425 14.787 1.00 0.00 O +HETATM 2750 H1 HOH A 917 31.496 0.801 15.327 1.00 0.00 H +HETATM 2751 H2 HOH A 917 30.064 1.026 14.890 1.00 0.00 H +HETATM 2752 O HOH A 918 18.597 19.518 14.759 1.00 0.00 O +HETATM 2753 H1 HOH A 918 19.336 19.885 15.245 1.00 0.00 H +HETATM 2754 H2 HOH A 918 17.853 20.070 15.000 1.00 0.00 H +HETATM 2755 O HOH A 919 27.816 6.976 29.050 1.00 0.00 O +HETATM 2756 H1 HOH A 919 28.453 6.470 28.545 1.00 0.00 H +HETATM 2757 H2 HOH A 919 27.223 6.319 29.414 1.00 0.00 H +HETATM 2758 O HOH A 920 9.683 13.161 30.137 1.00 0.00 O +HETATM 2759 H1 HOH A 920 9.664 13.996 29.669 1.00 0.00 H +HETATM 2760 H2 HOH A 920 9.025 13.257 30.825 1.00 0.00 H +HETATM 2761 O HOH A 921 17.670 1.860 4.231 1.00 0.00 O +HETATM 2762 H1 HOH A 921 17.166 1.138 3.854 1.00 0.00 H +HETATM 2763 H2 HOH A 921 18.550 1.752 3.869 1.00 0.00 H +HETATM 2764 O HOH A 922 25.285 24.475 28.032 1.00 0.00 O +HETATM 2765 H1 HOH A 922 24.971 24.405 28.934 1.00 0.00 H +HETATM 2766 H2 HOH A 922 26.182 24.799 28.116 1.00 0.00 H +HETATM 2767 O HOH A 923 22.999 1.457 29.376 1.00 0.00 O +HETATM 2768 H1 HOH A 923 23.808 1.928 29.576 1.00 0.00 H +HETATM 2769 H2 HOH A 923 22.602 1.289 30.231 1.00 0.00 H +HETATM 2770 O HOH A 924 9.062 16.629 21.075 1.00 0.00 O +HETATM 2771 H1 HOH A 924 9.645 16.309 21.764 1.00 0.00 H +HETATM 2772 H2 HOH A 924 9.518 16.423 20.259 1.00 0.00 H +HETATM 2773 O HOH A 925 14.239 13.692 23.591 1.00 0.00 O +HETATM 2774 H1 HOH A 925 13.629 13.690 24.329 1.00 0.00 H +HETATM 2775 H2 HOH A 925 15.092 13.512 23.984 1.00 0.00 H +HETATM 2776 O HOH A 926 9.664 16.777 5.654 1.00 0.00 O +HETATM 2777 H1 HOH A 926 10.565 16.456 5.697 1.00 0.00 H +HETATM 2778 H2 HOH A 926 9.204 16.294 6.340 1.00 0.00 H +HETATM 2779 O HOH A 927 27.844 20.055 5.154 1.00 0.00 O +HETATM 2780 H1 HOH A 927 28.333 20.806 5.492 1.00 0.00 H +HETATM 2781 H2 HOH A 927 28.466 19.328 5.192 1.00 0.00 H +HETATM 2782 O HOH A 928 1.977 15.478 20.999 1.00 0.00 O +HETATM 2783 H1 HOH A 928 2.729 16.046 20.829 1.00 0.00 H +HETATM 2784 H2 HOH A 928 2.227 14.973 21.773 1.00 0.00 H +HETATM 2785 O HOH A 929 4.939 8.131 2.641 1.00 0.00 O +HETATM 2786 H1 HOH A 929 5.828 8.052 2.295 1.00 0.00 H +HETATM 2787 H2 HOH A 929 4.932 8.975 3.094 1.00 0.00 H +HETATM 2788 O HOH A 930 1.726 29.420 10.361 1.00 0.00 O +HETATM 2789 H1 HOH A 930 0.996 29.530 9.752 1.00 0.00 H +HETATM 2790 H2 HOH A 930 1.353 29.612 11.221 1.00 0.00 H +HETATM 2791 O HOH A 931 29.157 13.904 9.836 1.00 0.00 O +HETATM 2792 H1 HOH A 931 28.464 14.532 10.039 1.00 0.00 H +HETATM 2793 H2 HOH A 931 29.282 13.982 8.890 1.00 0.00 H +HETATM 2794 O HOH A 932 30.703 15.746 1.037 1.00 0.00 O +HETATM 2795 H1 HOH A 932 30.075 15.918 0.336 1.00 0.00 H +HETATM 2796 H2 HOH A 932 30.866 16.603 1.430 1.00 0.00 H +HETATM 2797 O HOH A 933 24.668 12.889 2.062 1.00 0.00 O +HETATM 2798 H1 HOH A 933 24.395 12.636 2.944 1.00 0.00 H +HETATM 2799 H2 HOH A 933 24.000 12.513 1.488 1.00 0.00 H +HETATM 2800 O HOH A 934 6.974 24.089 10.253 1.00 0.00 O +HETATM 2801 H1 HOH A 934 6.843 24.811 9.639 1.00 0.00 H +HETATM 2802 H2 HOH A 934 6.369 24.272 10.972 1.00 0.00 H +HETATM 2803 O HOH A 935 22.678 24.291 23.507 1.00 0.00 O +HETATM 2804 H1 HOH A 935 22.576 24.106 24.441 1.00 0.00 H +HETATM 2805 H2 HOH A 935 22.052 23.708 23.078 1.00 0.00 H +HETATM 2806 O HOH A 936 17.504 24.599 8.757 1.00 0.00 O +HETATM 2807 H1 HOH A 936 17.212 23.893 8.179 1.00 0.00 H +HETATM 2808 H2 HOH A 936 18.414 24.755 8.503 1.00 0.00 H +HETATM 2809 O HOH A 937 29.925 11.086 20.623 1.00 0.00 O +HETATM 2810 H1 HOH A 937 30.871 11.114 20.481 1.00 0.00 H +HETATM 2811 H2 HOH A 937 29.659 10.224 20.303 1.00 0.00 H +HETATM 2812 O HOH A 938 5.403 24.523 12.357 1.00 0.00 O +HETATM 2813 H1 HOH A 938 4.596 24.178 11.973 1.00 0.00 H +HETATM 2814 H2 HOH A 938 5.144 25.356 12.751 1.00 0.00 H +HETATM 2815 O HOH A 939 4.226 29.981 8.863 1.00 0.00 O +HETATM 2816 H1 HOH A 939 4.788 29.342 9.301 1.00 0.00 H +HETATM 2817 H2 HOH A 939 3.352 29.814 9.216 1.00 0.00 H +HETATM 2818 O HOH A 940 29.203 25.453 7.634 1.00 0.00 O +HETATM 2819 H1 HOH A 940 28.606 24.992 7.044 1.00 0.00 H +HETATM 2820 H2 HOH A 940 28.841 25.303 8.507 1.00 0.00 H +HETATM 2821 O HOH A 941 27.913 17.078 8.301 1.00 0.00 O +HETATM 2822 H1 HOH A 941 27.975 16.855 7.372 1.00 0.00 H +HETATM 2823 H2 HOH A 941 28.808 17.305 8.553 1.00 0.00 H +HETATM 2824 O HOH A 942 9.673 7.383 20.256 1.00 0.00 O +HETATM 2825 H1 HOH A 942 10.151 7.487 19.433 1.00 0.00 H +HETATM 2826 H2 HOH A 942 9.944 6.525 20.583 1.00 0.00 H +HETATM 2827 O HOH A 943 26.421 25.204 14.873 1.00 0.00 O +HETATM 2828 H1 HOH A 943 25.551 25.132 15.267 1.00 0.00 H +HETATM 2829 H2 HOH A 943 26.544 24.376 14.410 1.00 0.00 H +HETATM 2830 O HOH A 944 15.736 9.889 5.152 1.00 0.00 O +HETATM 2831 H1 HOH A 944 16.436 9.676 4.536 1.00 0.00 H +HETATM 2832 H2 HOH A 944 16.090 9.653 6.010 1.00 0.00 H +HETATM 2833 O HOH A 945 7.249 7.566 1.139 1.00 0.00 O +HETATM 2834 H1 HOH A 945 8.071 7.098 1.281 1.00 0.00 H +HETATM 2835 H2 HOH A 945 7.516 8.460 0.926 1.00 0.00 H +HETATM 2836 O HOH A 946 21.819 3.852 11.348 1.00 0.00 O +HETATM 2837 H1 HOH A 946 21.188 3.213 11.017 1.00 0.00 H +HETATM 2838 H2 HOH A 946 22.658 3.391 11.331 1.00 0.00 H +HETATM 2839 O HOH A 947 22.408 18.590 25.429 1.00 0.00 O +HETATM 2840 H1 HOH A 947 22.945 18.449 24.649 1.00 0.00 H +HETATM 2841 H2 HOH A 947 21.516 18.681 25.094 1.00 0.00 H +HETATM 2842 O HOH A 948 9.774 23.500 16.312 1.00 0.00 O +HETATM 2843 H1 HOH A 948 9.072 23.845 15.760 1.00 0.00 H +HETATM 2844 H2 HOH A 948 10.176 22.809 15.786 1.00 0.00 H +HETATM 2845 O HOH A 949 10.675 7.593 11.348 1.00 0.00 O +HETATM 2846 H1 HOH A 949 10.802 7.361 12.268 1.00 0.00 H +HETATM 2847 H2 HOH A 949 9.918 7.077 11.072 1.00 0.00 H +HETATM 2848 O HOH A 950 25.446 22.079 26.658 1.00 0.00 O +HETATM 2849 H1 HOH A 950 24.572 21.693 26.715 1.00 0.00 H +HETATM 2850 H2 HOH A 950 25.392 22.872 27.191 1.00 0.00 H +HETATM 2851 O HOH A 951 4.678 0.393 17.187 1.00 0.00 O +HETATM 2852 H1 HOH A 951 5.284 1.060 16.863 1.00 0.00 H +HETATM 2853 H2 HOH A 951 4.842 0.357 18.129 1.00 0.00 H +HETATM 2854 O HOH A 952 19.511 16.261 9.289 1.00 0.00 O +HETATM 2855 H1 HOH A 952 19.379 16.450 8.360 1.00 0.00 H +HETATM 2856 H2 HOH A 952 18.655 15.965 9.598 1.00 0.00 H +HETATM 2857 O HOH A 953 28.319 16.487 25.479 1.00 0.00 O +HETATM 2858 H1 HOH A 953 27.431 16.156 25.610 1.00 0.00 H +HETATM 2859 H2 HOH A 953 28.198 17.381 25.161 1.00 0.00 H +HETATM 2860 O HOH A 954 19.666 29.932 1.418 1.00 0.00 O +HETATM 2861 H1 HOH A 954 18.879 29.496 1.744 1.00 0.00 H +HETATM 2862 H2 HOH A 954 20.270 29.217 1.216 1.00 0.00 H +HETATM 2863 O HOH A 955 16.685 23.889 31.061 1.00 0.00 O +HETATM 2864 H1 HOH A 955 16.725 23.460 30.207 1.00 0.00 H +HETATM 2865 H2 HOH A 955 15.859 24.372 31.050 1.00 0.00 H +HETATM 2866 O HOH A 956 14.050 7.274 20.961 1.00 0.00 O +HETATM 2867 H1 HOH A 956 14.055 7.897 20.234 1.00 0.00 H +HETATM 2868 H2 HOH A 956 14.637 7.660 21.612 1.00 0.00 H +HETATM 2869 O HOH A 957 21.146 4.636 13.954 1.00 0.00 O +HETATM 2870 H1 HOH A 957 22.034 4.428 14.244 1.00 0.00 H +HETATM 2871 H2 HOH A 957 21.151 4.451 13.015 1.00 0.00 H +HETATM 2872 O HOH A 958 9.268 20.273 17.907 1.00 0.00 O +HETATM 2873 H1 HOH A 958 8.914 19.704 18.591 1.00 0.00 H +HETATM 2874 H2 HOH A 958 9.885 20.844 18.365 1.00 0.00 H +HETATM 2875 O HOH A 959 8.109 16.018 16.850 1.00 0.00 O +HETATM 2876 H1 HOH A 959 8.658 15.909 17.626 1.00 0.00 H +HETATM 2877 H2 HOH A 959 7.613 15.201 16.791 1.00 0.00 H +HETATM 2878 O HOH A 960 0.566 9.381 3.547 1.00 0.00 O +HETATM 2879 H1 HOH A 960 -0.156 9.858 3.956 1.00 0.00 H +HETATM 2880 H2 HOH A 960 0.815 9.919 2.796 1.00 0.00 H +HETATM 2881 O HOH A 961 3.768 28.980 2.026 1.00 0.00 O +HETATM 2882 H1 HOH A 961 3.317 29.824 2.018 1.00 0.00 H +HETATM 2883 H2 HOH A 961 3.168 28.383 1.579 1.00 0.00 H +HETATM 2884 O HOH A 962 18.233 24.390 2.402 1.00 0.00 O +HETATM 2885 H1 HOH A 962 19.030 23.908 2.181 1.00 0.00 H +HETATM 2886 H2 HOH A 962 17.652 24.249 1.655 1.00 0.00 H +HETATM 2887 O HOH A 963 25.079 23.195 6.838 1.00 0.00 O +HETATM 2888 H1 HOH A 963 25.093 22.243 6.741 1.00 0.00 H +HETATM 2889 H2 HOH A 963 25.969 23.472 6.620 1.00 0.00 H +HETATM 2890 O HOH A 964 19.785 18.497 24.999 1.00 0.00 O +HETATM 2891 H1 HOH A 964 19.684 18.552 25.949 1.00 0.00 H +HETATM 2892 H2 HOH A 964 19.677 17.567 24.800 1.00 0.00 H +HETATM 2893 O HOH A 965 11.982 20.325 9.353 1.00 0.00 O +HETATM 2894 H1 HOH A 965 11.759 20.291 8.423 1.00 0.00 H +HETATM 2895 H2 HOH A 965 11.233 20.757 9.764 1.00 0.00 H +HETATM 2896 O HOH A 966 22.036 12.580 8.148 1.00 0.00 O +HETATM 2897 H1 HOH A 966 22.054 13.347 8.721 1.00 0.00 H +HETATM 2898 H2 HOH A 966 22.277 12.919 7.286 1.00 0.00 H +HETATM 2899 O HOH A 967 3.980 17.896 22.733 1.00 0.00 O +HETATM 2900 H1 HOH A 967 4.838 17.856 23.155 1.00 0.00 H +HETATM 2901 H2 HOH A 967 4.025 17.240 22.037 1.00 0.00 H +HETATM 2902 O HOH A 968 17.187 22.702 25.714 1.00 0.00 O +HETATM 2903 H1 HOH A 968 16.468 23.319 25.576 1.00 0.00 H +HETATM 2904 H2 HOH A 968 16.956 21.942 25.180 1.00 0.00 H +HETATM 2905 O HOH A 969 8.978 20.703 1.151 1.00 0.00 O +HETATM 2906 H1 HOH A 969 9.665 20.976 1.759 1.00 0.00 H +HETATM 2907 H2 HOH A 969 8.629 19.896 1.529 1.00 0.00 H +HETATM 2908 O HOH A 970 0.825 12.737 10.327 1.00 0.00 O +HETATM 2909 H1 HOH A 970 0.751 11.980 9.747 1.00 0.00 H +HETATM 2910 H2 HOH A 970 0.153 13.344 10.017 1.00 0.00 H +HETATM 2911 O HOH A 971 2.599 23.706 18.925 1.00 0.00 O +HETATM 2912 H1 HOH A 971 2.725 23.611 19.870 1.00 0.00 H +HETATM 2913 H2 HOH A 971 3.343 23.245 18.537 1.00 0.00 H +HETATM 2914 O HOH A 972 5.401 17.767 9.610 1.00 0.00 O +HETATM 2915 H1 HOH A 972 5.526 18.181 10.464 1.00 0.00 H +HETATM 2916 H2 HOH A 972 4.791 18.343 9.150 1.00 0.00 H +HETATM 2917 O HOH A 973 8.489 3.347 3.042 1.00 0.00 O +HETATM 2918 H1 HOH A 973 8.774 4.212 3.337 1.00 0.00 H +HETATM 2919 H2 HOH A 973 7.709 3.519 2.515 1.00 0.00 H +HETATM 2920 O HOH A 974 27.982 30.178 10.399 1.00 0.00 O +HETATM 2921 H1 HOH A 974 27.954 31.017 10.859 1.00 0.00 H +HETATM 2922 H2 HOH A 974 28.824 30.182 9.944 1.00 0.00 H +HETATM 2923 O HOH A 975 2.427 14.919 28.112 1.00 0.00 O +HETATM 2924 H1 HOH A 975 2.053 14.356 28.790 1.00 0.00 H +HETATM 2925 H2 HOH A 975 2.078 15.789 28.305 1.00 0.00 H +HETATM 2926 O HOH A 976 4.172 6.385 4.697 1.00 0.00 O +HETATM 2927 H1 HOH A 976 4.507 6.744 3.875 1.00 0.00 H +HETATM 2928 H2 HOH A 976 3.334 6.828 4.829 1.00 0.00 H +HETATM 2929 O HOH A 977 16.115 27.811 30.645 1.00 0.00 O +HETATM 2930 H1 HOH A 977 15.799 28.702 30.495 1.00 0.00 H +HETATM 2931 H2 HOH A 977 16.591 27.587 29.845 1.00 0.00 H +HETATM 2932 O HOH A 978 13.720 24.709 28.631 1.00 0.00 O +HETATM 2933 H1 HOH A 978 13.881 25.145 29.468 1.00 0.00 H +HETATM 2934 H2 HOH A 978 13.184 25.330 28.137 1.00 0.00 H +HETATM 2935 O HOH A 979 14.694 14.173 20.834 1.00 0.00 O +HETATM 2936 H1 HOH A 979 13.885 13.767 20.522 1.00 0.00 H +HETATM 2937 H2 HOH A 979 14.651 14.094 21.787 1.00 0.00 H +HETATM 2938 O HOH A 980 13.711 2.691 3.447 1.00 0.00 O +HETATM 2939 H1 HOH A 980 13.934 2.209 2.650 1.00 0.00 H +HETATM 2940 H2 HOH A 980 13.116 2.109 3.920 1.00 0.00 H +HETATM 2941 O HOH A 981 14.779 3.304 7.826 1.00 0.00 O +HETATM 2942 H1 HOH A 981 14.379 3.998 7.301 1.00 0.00 H +HETATM 2943 H2 HOH A 981 15.005 3.729 8.653 1.00 0.00 H +HETATM 2944 O HOH A 982 25.863 5.160 29.660 1.00 0.00 O +HETATM 2945 H1 HOH A 982 25.255 4.945 30.368 1.00 0.00 H +HETATM 2946 H2 HOH A 982 26.008 4.329 29.208 1.00 0.00 H +HETATM 2947 O HOH A 983 28.610 11.802 11.629 1.00 0.00 O +HETATM 2948 H1 HOH A 983 28.055 12.295 12.234 1.00 0.00 H +HETATM 2949 H2 HOH A 983 28.944 12.461 11.020 1.00 0.00 H +HETATM 2950 O HOH A 984 11.187 3.313 9.413 1.00 0.00 O +HETATM 2951 H1 HOH A 984 11.956 2.759 9.279 1.00 0.00 H +HETATM 2952 H2 HOH A 984 10.463 2.697 9.521 1.00 0.00 H +HETATM 2953 O HOH A 985 19.330 4.623 25.126 1.00 0.00 O +HETATM 2954 H1 HOH A 985 19.832 5.295 25.588 1.00 0.00 H +HETATM 2955 H2 HOH A 985 19.948 4.253 24.496 1.00 0.00 H +HETATM 2956 O HOH A 986 21.144 15.171 15.523 1.00 0.00 O +HETATM 2957 H1 HOH A 986 21.309 16.092 15.723 1.00 0.00 H +HETATM 2958 H2 HOH A 986 21.026 14.757 16.378 1.00 0.00 H +HETATM 2959 O HOH A 987 20.526 21.158 16.204 1.00 0.00 O +HETATM 2960 H1 HOH A 987 21.455 21.332 16.055 1.00 0.00 H +HETATM 2961 H2 HOH A 987 20.498 20.711 17.050 1.00 0.00 H +HETATM 2962 O HOH A 988 11.877 0.384 26.384 1.00 0.00 O +HETATM 2963 H1 HOH A 988 12.655 0.874 26.118 1.00 0.00 H +HETATM 2964 H2 HOH A 988 11.461 0.936 27.047 1.00 0.00 H +HETATM 2965 O HOH A 989 23.560 25.813 26.598 1.00 0.00 O +HETATM 2966 H1 HOH A 989 24.174 25.385 27.195 1.00 0.00 H +HETATM 2967 H2 HOH A 989 23.093 25.091 26.177 1.00 0.00 H +HETATM 2968 O HOH A 990 26.099 25.300 20.573 1.00 0.00 O +HETATM 2969 H1 HOH A 990 26.673 26.058 20.466 1.00 0.00 H +HETATM 2970 H2 HOH A 990 25.288 25.548 20.129 1.00 0.00 H +HETATM 2971 O HOH A 991 8.141 5.579 7.580 1.00 0.00 O +HETATM 2972 H1 HOH A 991 7.474 4.893 7.589 1.00 0.00 H +HETATM 2973 H2 HOH A 991 7.881 6.157 6.862 1.00 0.00 H +HETATM 2974 O HOH A 992 21.198 23.805 30.305 1.00 0.00 O +HETATM 2975 H1 HOH A 992 21.083 23.776 31.254 1.00 0.00 H +HETATM 2976 H2 HOH A 992 20.327 24.008 29.963 1.00 0.00 H +HETATM 2977 O HOH A 993 0.688 4.725 13.272 1.00 0.00 O +HETATM 2978 H1 HOH A 993 1.175 5.548 13.230 1.00 0.00 H +HETATM 2979 H2 HOH A 993 1.360 4.054 13.393 1.00 0.00 H +HETATM 2980 O HOH A 994 7.773 29.541 14.750 1.00 0.00 O +HETATM 2981 H1 HOH A 994 8.409 29.648 14.042 1.00 0.00 H +HETATM 2982 H2 HOH A 994 8.137 28.844 15.295 1.00 0.00 H +HETATM 2983 O HOH A 995 9.065 30.035 11.958 1.00 0.00 O +HETATM 2984 H1 HOH A 995 8.736 30.931 12.038 1.00 0.00 H +HETATM 2985 H2 HOH A 995 9.010 29.842 11.022 1.00 0.00 H +HETATM 2986 O HOH A 996 11.100 6.229 25.401 1.00 0.00 O +HETATM 2987 H1 HOH A 996 11.875 6.368 25.947 1.00 0.00 H +HETATM 2988 H2 HOH A 996 11.368 6.513 24.527 1.00 0.00 H +TER 2989 HOH A 996 +ENDMDL +END From dac14f4956d6f15c5142b2baa4ecfcca23f4f8f3 Mon Sep 17 00:00:00 2001 From: crone <2223469329@qq.com> Date: Mon, 13 Jun 2022 19:33:32 +0800 Subject: [PATCH 58/68] add a markdown and a generate_calculator outside admp_calculator function --- .../fluctuated_water_ff.ipynb | 172 ++++++++++++++++++ .../fluctuated_leading_term_waterff/run.py | 43 +++-- 2 files changed, 195 insertions(+), 20 deletions(-) create mode 100644 examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb diff --git a/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb b/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb new file mode 100644 index 000000000..68ab4994b --- /dev/null +++ b/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb @@ -0,0 +1,172 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "9cccf29a", + "metadata": {}, + "source": [ + "read input pdb and xml files " + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "28b869ac", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "2022-06-13 18:58:04.979758: W external/org_tensorflow/tensorflow/stream_executor/platform/default/dso_loader.cc:64] Could not load dynamic library 'libcuda.so.1'; dlerror: libcuda.so.1: cannot open shared object file: No such file or directory; LD_LIBRARY_PATH: /share/apps/Anaconda/anaconda3/lib:/usr/local/cuda-11.4/lib64:/usr/local/cuda-11.4/lib\n", + "2022-06-13 18:58:04.979797: W external/org_tensorflow/tensorflow/stream_executor/cuda/cuda_driver.cc:269] failed call to cuInit: UNKNOWN ERROR (303)\n", + "WARNING:absl:No GPU/TPU found, falling back to CPU. (Set TF_CPP_MIN_LOG_LEVEL=0 and rerun for more info.)\n" + ] + } + ], + "source": [ + "import sys\n", + "import jax.numpy as jnp\n", + "import openmm.app as app\n", + "import openmm.unit as unit\n", + "from dmff.api import Hamiltonian\n", + "\n", + "H = Hamiltonian('forcefield.xml')\n", + "app.Topology.loadBondDefinitions(\"residues.xml\")\n", + "pdb = app.PDBFile(\"water_dimer.pdb\")\n", + "rc = 4" + ] + }, + { + "cell_type": "markdown", + "id": "f8bf6f57", + "metadata": {}, + "source": [ + "generator generates parameters and stores\n", + "create potential function of each composition of energy" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "e955cce2", + "metadata": {}, + "outputs": [], + "source": [ + "from dmff.admp.pairwise import generate_pairwise_interaction,TT_damping_qq_c6_kernel\n", + "\n", + "disp_generator, pme_generator = H.getGenerators()\n", + "pot_disp, pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5)\n", + "pot_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, disp_generator.disp_pme_force.covalent_map, static_args={})\n", + " " + ] + }, + { + "cell_type": "markdown", + "id": "02792a4e", + "metadata": {}, + "source": [ + "prepare positions and box" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "ff2b3387", + "metadata": {}, + "outputs": [], + "source": [ + "positions = jnp.array(pdb.positions._value) * 10\n", + "a, b, c = pdb.topology.getPeriodicBoxVectors()\n", + "box = jnp.array([a._value, b._value, c._value]) * 10" + ] + }, + { + "cell_type": "markdown", + "id": "b662ca51", + "metadata": {}, + "source": [ + "consturct neighbourlist " + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "bb2af638", + "metadata": {}, + "outputs": [], + "source": [ + "from jax_md import space, partition\n", + "\n", + "displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False)\n", + "neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse)\n", + "nbr = neighbor_list_fn.allocate(positions)\n", + "pairs = nbr.idx.T" + ] + }, + { + "cell_type": "markdown", + "id": "698c029e", + "metadata": {}, + "source": [ + "wrap the computation of fluctuated leading terms through a linear model realized by function compute_leading_terms in admp_calculator" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "f74f9f6c", + "metadata": {}, + "outputs": [], + "source": [ + "from run import compute_leading_terms\n", + "\n", + "c0, c6_list = compute_leading_terms(positions,box) # compute fluctuated leading terms\n", + "Q_local = pme_generator.params[\"Q_local\"][pme_generator.map_atomtype]\n", + "Q_local = Q_local.at[:,0].set(c0)" + ] + }, + { + "cell_type": "markdown", + "id": "6e59f678", + "metadata": {}, + "source": [ + "initialize the calculator, then use it to get total interaction energy and force" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "131a8f3b", + "metadata": {}, + "outputs": [], + "source": [ + "from run import *\n", + "\n", + "admp_calc = generate_calculator(pot_disp, pot_pme, pot_sr, disp_generator, pme_generator)\n", + "tot_ene, tot_force = admp_calc(positions, box, pairs)\n" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.12" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/fluctuated_leading_term_waterff/run.py b/examples/fluctuated_leading_term_waterff/run.py index 6fd13a0e0..b3c93423a 100755 --- a/examples/fluctuated_leading_term_waterff/run.py +++ b/examples/fluctuated_leading_term_waterff/run.py @@ -49,26 +49,28 @@ def compute_leading_terms(positions,box): c6_list = c6_list.at[2::3].set(jnp.sqrt(C6_H)) return c0, c6_list -def admp_calculator(positions, box, pairs): - c0, c6_list = compute_leading_terms(positions,box) # compute fluctuated leading terms - Q_local = pme_generator.params["Q_local"][pme_generator.map_atomtype] - Q_local = Q_local.at[:,0].set(c0) # change fixed charge into fluctuated one - pol=pme_generator.params["pol"][pme_generator.map_atomtype] - tholes=pme_generator.params["tholes"][pme_generator.map_atomtype] - c8_list = jnp.sqrt(disp_generator.params["C8"][disp_generator.map_atomtype]*1e8) - c10_list = jnp.sqrt(disp_generator.params["C10"][disp_generator.map_atomtype]*1e10) - c_list = jnp.vstack((c6_list, c8_list, c10_list)) - covalent_map = disp_generator.disp_pme_force.covalent_map - a_list = (disp_generator.params["A"][disp_generator.map_atomtype] / 2625.5) - b_list=disp_generator.params["B"][disp_generator.map_atomtype] * 0.0529177249 - q_list = disp_generator.params["Q"][disp_generator.map_atomtype] +def generate_calculator(pot_disp, pot_pme, pot_sr, disp_generator, pme_generator): + def admp_calculator(positions, box, pairs): + c0, c6_list = compute_leading_terms(positions,box) # compute fluctuated leading terms + Q_local = pme_generator.params["Q_local"][pme_generator.map_atomtype] + Q_local = Q_local.at[:,0].set(c0) # change fixed charge into fluctuated one + pol=pme_generator.params["pol"][pme_generator.map_atomtype] + tholes=pme_generator.params["tholes"][pme_generator.map_atomtype] + c8_list = jnp.sqrt(disp_generator.params["C8"][disp_generator.map_atomtype]*1e8) + c10_list = jnp.sqrt(disp_generator.params["C10"][disp_generator.map_atomtype]*1e10) + c_list = jnp.vstack((c6_list, c8_list, c10_list)) + covalent_map = disp_generator.disp_pme_force.covalent_map + a_list = (disp_generator.params["A"][disp_generator.map_atomtype] / 2625.5) + b_list=disp_generator.params["B"][disp_generator.map_atomtype] * 0.0529177249 + q_list = disp_generator.params["Q"][disp_generator.map_atomtype] - E_pme = pme_generator.pme_force.get_energy( - positions, box, pairs, Q_local, pol, tholes, pme_generator.params["mScales"], pme_generator.params["pScales"], pme_generator.params["dScales"] - ) - E_disp = disp_generator.disp_pme_force.get_energy(positions, box, pairs, c_list.T, disp_generator.params["mScales"]) - E_sr = pot_sr(positions, box, pairs, disp_generator.params["mScales"], a_list, b_list, q_list, c_list[0]) - return E_pme + E_sr - E_disp + E_pme = pme_generator.pme_force.get_energy( + positions, box, pairs, Q_local, pol, tholes, pme_generator.params["mScales"], pme_generator.params["pScales"], pme_generator.params["dScales"] + ) + E_disp = disp_generator.disp_pme_force.get_energy(positions, box, pairs, c_list.T, disp_generator.params["mScales"]) + E_sr = pot_sr(positions, box, pairs, disp_generator.params["mScales"], a_list, b_list, q_list, c_list[0]) + return E_pme + E_sr - E_disp + return jit(value_and_grad(admp_calculator,argnums=(0))) if __name__ == '__main__': @@ -92,7 +94,8 @@ def admp_calculator(positions, box, pairs): nbr = neighbor_list_fn.allocate(positions) pairs = nbr.idx.T - admp_calc = jit(value_and_grad(admp_calculator,argnums=(0))) + + admp_calc = generate_calculator(pot_disp, pot_pme, pot_sr, disp_generator, pme_generator) tot_ene, tot_force = admp_calc(positions, box, pairs) print('# Tot Interaction Energy:') print('#', tot_ene, 'kJ/mol') From 32af5d811eb99d1979c5d6f32d1b2ea0b4b78837 Mon Sep 17 00:00:00 2001 From: WangXinyan940 <44082181+WangXinyan940@users.noreply.github.com> Date: Mon, 13 Jun 2022 21:16:25 +0800 Subject: [PATCH 59/68] feat(classical): Hamiltonian can create total energy function now. (#33) --- dmff/api.py | 67 ++++++++++++++++++++++++------ dmff/utils.py | 3 ++ tests/test_classical/test_gaff2.py | 39 ++++++++++++++++- 3 files changed, 95 insertions(+), 14 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 3219c8f70..0ef52393e 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -40,7 +40,7 @@ LennardJonesLongRangeFreeEnergyForce, CoulombPMEFreeEnergyForce ) -from dmff.utils import jit_condition, isinstance_jnp +from dmff.utils import jit_condition, isinstance_jnp, DMFFException class XMLNodeInfo: @@ -152,6 +152,7 @@ def __init__(self, hamiltonian): self.types = [] self.ethresh = 5e-4 self.pmax = 10 + self.name = "ADMPDisp" def registerAtomType(self, atom): self.types.append(atom["type"]) @@ -281,6 +282,7 @@ def __init__(self, hamiltonian): self.types = [] self.ethresh = 5e-4 self.pmax = 10 + self.name = "ADMPDispPme" def registerAtomType(self, atom): self.types.append(atom["type"]) @@ -382,6 +384,7 @@ def __init__(self, hamiltonian): } self._jaxPotential = None self.types = [] + self.name = "QqTtDamping" def registerAtomType(self, atom): self.types.append(atom["type"]) @@ -462,6 +465,7 @@ def __init__(self, hamiltonian): } self._jaxPotential = None self.types = [] + self.name = "SlaterDamping" def registerAtomType(self, atom): self.types.append(atom["type"]) @@ -541,6 +545,7 @@ def __init__(self, hamiltonian): } self._jaxPotential = None self.types = [] + self.name = "SlaterEx" def registerAtomType(self, atom): self.types.append(atom["type"]) @@ -606,15 +611,19 @@ def renderXML(self): class SlaterSrEsGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) + self.name = "SlaterSrEs" class SlaterSrPolGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) + self.name = "SlaterSrPol" class SlaterSrDispGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) + self.name = "SlaterSrDisp" class SlaterDhfGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) + self.name = "SlaterDhf" # register all parsers app.forcefield.parsers["SlaterSrEsForce"] = SlaterSrEsGenerator.parseElement @@ -670,6 +679,7 @@ def __init__(self, hamiltonian): self.step_pol = None self.lpol = False self.ref_dip = "" + self.name = "ADMPPme" def registerAtomType(self, atom: dict): @@ -1149,6 +1159,7 @@ def __init__(self, hamiltonian): self._jaxPotential = None self.types = [] self.typetexts = [] + self.name = "HarmonicBond" def registerBondType(self, bond): typetxt = findAtomTypeTexts(bond, 2) @@ -1247,6 +1258,7 @@ def __init__(self, hamiltonian): self.params = {"k": [], "angle": []} self._jaxPotential = None self.types = [] + self.name = "HarmonicAngle" def registerAngleType(self, angle): types = self.ff._findAtomTypes(angle, 3) @@ -1277,13 +1289,14 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): self.params[k] = jnp.array(self.params[k]) self.types = np.array(self.types) - n_angles = len(data.angles) + max_angles = len(data.angles) + n_angles = 0 # build map - map_atom1 = np.zeros(n_angles, dtype=int) - map_atom2 = np.zeros(n_angles, dtype=int) - map_atom3 = np.zeros(n_angles, dtype=int) - map_param = np.zeros(n_angles, dtype=int) - for i in range(n_angles): + map_atom1 = np.zeros(max_angles, dtype=int) + map_atom2 = np.zeros(max_angles, dtype=int) + map_atom3 = np.zeros(max_angles, dtype=int) + map_param = np.zeros(max_angles, dtype=int) + for i in range(max_angles): idx1 = data.angles[i][0] idx2 = data.angles[i][1] idx3 = data.angles[i][2] @@ -1296,17 +1309,23 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): if (type1 in self.types[ii][0] and type3 in self.types[ii][2]) or ( type1 in self.types[ii][2] and type3 in self.types[ii][0] ): - map_atom1[i] = idx1 - map_atom2[i] = idx2 - map_atom3[i] = idx3 - map_param[i] = ii + map_atom1[n_angles] = idx1 + map_atom2[n_angles] = idx2 + map_atom3[n_angles] = idx3 + map_param[n_angles] = ii ifFound = True + n_angles += 1 break if not ifFound: - raise BaseException( + print( "No parameter for angle %i - %i - %i" % (idx1, idx2, idx3) ) + map_atom1 = map_atom1[:n_angles] + map_atom2 = map_atom2[:n_angles] + map_atom3 = map_atom3[:n_angles] + map_param = map_param[:n_angles] + aforce = HarmonicAngleJaxForce(map_atom1, map_atom2, map_atom3, map_param) def potential_fn(positions, box, pairs, params): @@ -1513,6 +1532,7 @@ def __init__(self, hamiltonian): self.propersForAtomType = defaultdict(set) self.n_proper = 0 self.n_improper = 0 + self.name = "PeriodicTorsion" def registerProperTorsion(self, parameters): torsion = _parseTorsion(self.ff, parameters) @@ -1955,6 +1975,7 @@ def __init__(self, hamiltionian, coulomb14scale, lj14scale): } self.types = [] self.useAttributeFromResidue = [] + self.name = "Nonbond" def registerAtom(self, atom): @@ -2397,3 +2418,25 @@ def render(self, filename): tree = ET.ElementTree(root) tree.write(filename) + + def getPotentialFunc(self): + if len(self._potentials) == 0: + raise DMFFException("Hamiltonian need to be initialized.") + efuncs = {} + for gen in self.getGenerators(): + efuncs[gen.name] = gen._jaxPotential + + def totalPE(positions, box, pairs, params): + totale = sum([ + efuncs[k](positions, box, pairs, params[k]) + for k in efuncs.keys() + ]) + return totale + + return totalPE + + def getParameters(self): + params = {} + for gen in self.getGenerators(): + params[gen.name] = gen.params + return params \ No newline at end of file diff --git a/dmff/utils.py b/dmff/utils.py index 9a5761589..be00d9c64 100644 --- a/dmff/utils.py +++ b/dmff/utils.py @@ -3,6 +3,9 @@ from dmff.settings import DO_JIT +class DMFFException(BaseException): + pass + def jit_condition(*args, **kwargs): def jit_deco(func): if DO_JIT: diff --git a/tests/test_classical/test_gaff2.py b/tests/test_classical/test_gaff2.py index 4062eadd9..8916f5488 100644 --- a/tests/test_classical/test_gaff2.py +++ b/tests/test_classical/test_gaff2.py @@ -65,10 +65,45 @@ def test_gaff2_force(self, pdb, prm, values): for jj in range(ii + 1, pos.shape[0]): pairs.append((ii, jj)) pairs = np.array(pairs, dtype=int) - for ne, energy in enumerate(h._potentials): E = energy(pos, box, pairs, h.getGenerators()[ne].params) npt.assert_almost_equal(E, values[ne], decimal=3) E = jax.jit(energy)(pos, box, pairs, h.getGenerators()[ne].params) - npt.assert_almost_equal(E, values[ne], decimal=3) \ No newline at end of file + npt.assert_almost_equal(E, values[ne], decimal=3) + + @pytest.mark.parametrize( + "pdb, prm, values", + [ + ( + "tests/data/lig.pdb", + ["tests/data/gaff-2.11.xml", "tests/data/lig-prm-lj.xml"], + [ + 174.16702270507812, 99.81585693359375, + 99.0631103515625, 22.778038024902344 + ] + ), + ] + ) + def test_gaff2_total(self, pdb, prm, values): + app.Topology.loadBondDefinitions("tests/data/lig-top.xml") + pdb = app.PDBFile(pdb) + h = Hamiltonian(*prm) + system = h.createPotential( + pdb.topology, + nonbondedMethod=app.NoCutoff, + constraints=None, + removeCMMotion=False + ) + pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) + box = np.array([[20.0, 0.0, 0.0], [0.0, 20.0, 0.0], [0.0, 0.0, 20.0]]) + pairs = [] + for ii in range(pos.shape[0]): + for jj in range(ii + 1, pos.shape[0]): + pairs.append((ii, jj)) + pairs = np.array(pairs, dtype=int) + efunc = h.getPotentialFunc() + params = h.getParameters() + Eref = sum(values) + Ecalc = efunc(pos, box, pairs, params) + npt.assert_almost_equal(Ecalc, Eref, decimal=3) \ No newline at end of file From b2c71c39aa056d3bbd408eddfb67ef65d6b33c26 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Tue, 14 Jun 2022 01:06:58 +0800 Subject: [PATCH 60/68] Docs refine (#34) * add(CI/CD): unittest workflows * add(requirements): dependencies list * update(doc): fix bad render of \hat * update(doc): add examples and doc struct refine --- README.md | 12 ++-- docs/dev_guide/arch.md | 12 ++-- docs/dev_guide/convention.md | 28 +++++---- docs/dev_guide/write_docs.md | 8 +-- docs/user_guide/introduction.md | 12 ++-- docs/user_guide/theory.md | 6 +- docs/user_guide/usage.md | 103 ++++++++++++++++++++++++++++++++ docs/user_guide/xml_spec.md | 2 +- mkdocs.yml | 16 ++--- 9 files changed, 153 insertions(+), 46 deletions(-) create mode 100644 docs/user_guide/usage.md diff --git a/README.md b/README.md index a3dd85dc4..4ad11df2c 100644 --- a/README.md +++ b/README.md @@ -8,15 +8,15 @@ The behavior of organic molecular systems (e.g., protein folding, polymer struct + [1. Introduction](docs/user_guide/introduction.md) + [2. Installation](docs/user_guide/installation.md) -+ [3. Compute energy and forces](docs/user_guide/compute.md) -+ [4. Compute gradients with auto differentiable framework](docs/user_guide/auto_diff.md) -+ [5. Theories](docs/user_guide/theory.md) -+ [6. Introduction to force field xml files](docs/user_guide/xml_spec.md) ++ [3. Basic usage](docs/user_guide/usage.md) ++ [4. XML format force field](docs/user_guide/xml_spec.md) ++ [5. Theory](docs/user_guide/theory.md) ## Developer Guide + [1. Introduction](docs/dev_guide/introduction.md) -+ [2. Architecture](docs/dev_guide/arch.md) -+ [3. Convention](docs/dev_guide/convention.md) ++ [2. Software architecture](docs/dev_guide/arch.md) ++ [3. Coding conventions](docs/dev_guide/convention.md) ++ [4. Document writing](docs/dev_guide/write_docs.md) ## Modules + [1. ADMP](docs/modules/admp.md) diff --git a/docs/dev_guide/arch.md b/docs/dev_guide/arch.md index 30f5f5b4a..c2f7b7661 100644 --- a/docs/dev_guide/arch.md +++ b/docs/dev_guide/arch.md @@ -1,4 +1,4 @@ -# Architecture of DMFF +# 2. Software architecture ![arch](../assets/arch.png) @@ -19,7 +19,7 @@ The backend module is usually an automatically differentiable calculator built w The structures of the frontend and the backend modules will be introduced in detail in below. -## How Frontend Works +## 2.1 Frontend Frontend modules are stored in `api.py`. `Hamiltonian` class is the top-level class exposed to users by DMFF. `Hamiltonian` class reads the path of the XML file, parses the XML file, and calls different frontend modules @@ -38,7 +38,7 @@ and the rounded box represents the internal operation logic of OpenMM when execu ![openmm_workflow](../assets/opemm_workflow.svg) -### Hamiltonian Class +### 2.1.1 Hamiltonian Class The `Hamiltonian` class is the top-level frontend module, which inherits the [forcefield class](https://github.com/openmm/openmm/blob/master/wrappers/python/openmm/app/forcefield.py) in OpenMM. @@ -74,7 +74,7 @@ corresponding `parseElement` method, then calls it to initialize the `generator` parameters from the XML file. You can access all the generators by the `getGenerators()` method in Hamiltonian. -### Generator Class +### 2.1.2 Generator Class The generator class is in charge of input file analysis, molecular topology construction, atom classification, @@ -324,9 +324,9 @@ finfo = XMLNodeInfo("HarmonicBondForce") ``` -## How Backend Works +## 2.2 Backend -### Force Class +### 2.2.1 Force Class Force class is the backend module that wraps the calculator function. It does not rely on OpenMM and can be very flexible. For instance, diff --git a/docs/dev_guide/convention.md b/docs/dev_guide/convention.md index 6aa83f78a..d4d18f455 100644 --- a/docs/dev_guide/convention.md +++ b/docs/dev_guide/convention.md @@ -1,22 +1,26 @@ -# Code Convention +# 3. Coding conventions In this section, you will learn: - - How is DMFF organized - - -## code organization +- How DMFF is organized +- Programming style recommended to follow in DMFF development + +## 3.1 Code Organization The root directory of DMFF has following sub-directories: - - `dmff`: source code of project - - `docs`: documents in markdown - - `examples`: examples can be run independently - - `tests`: unit and integration tests +- `dmff`: source code of project +- `docs`: documents in markdown +- `examples`: examples can be run independently +- `tests`: unit and integration tests Under the `dmff`, there are several files and sub-directory: - - `api.py`: store all the frontend modules - - `settings.py`: global settings - - `utils.py`: helper functions - — each sub-directory represents a set of potential form, e.g. `admp` is Automatic Differentiable Multipolar Polarizable, `classical` is differentiable GAFF forcefield. +- `api.py`: API (frontend modules) +- `settings.py`: global settings +- `utils.py`: basic functions +- each sub-directory represents a set of potential form, e.g. `admp` stands for Automatic Differentiable Multipolar Polarizable force field, and `classical` is the differentiable implementation of classical fixed-charge force field. + +## 3.2 Programming Style +TBA \ No newline at end of file diff --git a/docs/dev_guide/write_docs.md b/docs/dev_guide/write_docs.md index 3c6019c1d..bb6e59b0b 100644 --- a/docs/dev_guide/write_docs.md +++ b/docs/dev_guide/write_docs.md @@ -1,10 +1,10 @@ -# Write related docs +# 4. Document writing The most important thing after you implement your code in DMFF is to write the docs. Good documentation can help users use your module correctly and allow other maintainers to improve functions better. The documentation of DMFF use [MKDocs](https://www.mkdocs.org/) framework. -## install MKDocs +## 4.1 Install MKDocs Before we start to write our docs, run the following command in termianl to install MKDocs: @@ -18,11 +18,11 @@ To support latex rendering, we also need markdown extension: pip install pymdown-extensions ``` -## Write your docs +## 4.2 Write your docs According to the existing document architecture, create a new markdown file in the appropriate directory. Write it! If you need to insert picture, upload the picture in `assets` directory, and use `![_placeholder](relative/path/to/this/file)` syntax to insert picture. -## Preview you docs +## 4.3 Preview you docs MkDocs comes with a built-in dev-server that lets you preview your documentation as you work on it. Make sure you're in the same directory as the `mkdocs.yml` configuration file, and then start the server by running the mkdocs serve command: diff --git a/docs/user_guide/introduction.md b/docs/user_guide/introduction.md index fc8033ec1..b78a08c96 100644 --- a/docs/user_guide/introduction.md +++ b/docs/user_guide/introduction.md @@ -1,13 +1,13 @@ # 1. Introduction -In this user guide, you will learn how to: +In this user guide, you will learn: -- Install DMFF -- Compute energy and force -- Auto differentiate potential functions -- Couple DMFF with MD engine +- [DMFF Installation](./installation.md) +- [Basic usage](./usage.md) of DMFF, including how to compute energy, forces and parametric gradients +- [How to write XML format force field](./xml_spec.md) +- [Theoretical background](./theory.md) of various force field models -The first thing you should know is that DMFF is not an actual force field (such as OPLS or AMBER), but a differentiable implementation of various force field (or "potential") functional forms. It contains many modules: +The first thing you should know is that DMFF is not an actual force field model (such as OPLS or AMBER), but a differentiable implementation of various force field (or "potential") functional forms. It contains following modules: - ADMP module: Automatic Differentiable Multipolar Polarizable potential (MPID like potentials) - Classical module: implements classical force fields (OPLS or GAFF like potentials) diff --git a/docs/user_guide/theory.md b/docs/user_guide/theory.md index 8a9e06e9f..720476852 100644 --- a/docs/user_guide/theory.md +++ b/docs/user_guide/theory.md @@ -1,4 +1,4 @@ -# Theoretical background +# 5. Theory DMFF project aims to implement organic molecular force fields using a differentiable programming framework, such that derivatives with respect to atomic positions, box shape, and force field parameters can be easily computed. It contains different modules, dealing with different types of force field terms. Currently, there are two primary modules: @@ -23,7 +23,7 @@ where $q_i$ is the charge of atom $i$. More complex (and supposedly more accurate) force field can be obtained by including more multipoles with higher orders. Some force fields, such as MPID, goes as high as octupoles. Currently in DMFF, we support up to quadrupoles: $$ -V=\sum_{tu} \hat{Q}_t^A T^{AB}_{tu} \hat{Q}_u^B +V=\sum_{tu} Q_t^A T^{AB}_{tu} Q_u^B $$ where $Q_t^A$ represents the t-component of the multipole moment of atom A. Note there are two (equivalent) ways to define multipole moments: cartesian and spherical harmonics. Cartesian representation is over-complete but with a simpler definition, while spherical harmonics are easier to use in real calculations. In the user API, we use cartesian representation, in consistent with the AMOEBA and the MPID plugins in OpenMM. However, spherical harmonics are always used in the computation kernel, and we assume all components are arranged in the following order: @@ -46,7 +46,7 @@ Different to charges, the definition of multipole moments depends on the coordin ## Polarization Interaction -DMFF supports polarizable force fields, in which the dipole moment of the atom can respond to the change of the external electric field. In practice, each atom has not only permanent multipoles $\hat{Q}_t$, but also induced dipoles $U_{ind}$. The induced dipole-induced dipole and induced dipole-permanent multipole interactions needs to be damped at short-range to avoid polarization catastrophe. In DMFF, we use the Thole damping scheme identical to MPID (ref 6), which introduces a damping width ($a_i$) for each atom $i$. The damping function is then computed and applied to the corresponding interaction tensor. Taking $U_{ind}$-permanent charge interaction as an example, the definition of damping function is: +DMFF supports polarizable force fields, in which the dipole moment of the atom can respond to the change of the external electric field. In practice, each atom has not only permanent multipoles $Q_t$, but also induced dipoles $U_{ind}$. The induced dipole-induced dipole and induced dipole-permanent multipole interactions needs to be damped at short-range to avoid polarization catastrophe. In DMFF, we use the Thole damping scheme identical to MPID (ref 6), which introduces a damping width ($a_i$) for each atom $i$. The damping function is then computed and applied to the corresponding interaction tensor. Taking $U_{ind}$-permanent charge interaction as an example, the definition of damping function is: $$ \displaylines{ diff --git a/docs/user_guide/usage.md b/docs/user_guide/usage.md new file mode 100644 index 000000000..972ff106d --- /dev/null +++ b/docs/user_guide/usage.md @@ -0,0 +1,103 @@ +# 3. Basic usage +## 3.1 Compute energy +DMFF uses OpenMM to parse input files, including coordinates file, topology specification file and force field parameter file. Then, the core class `Hamiltonian` inherited from `openmm.ForceField` will be initialized and the method `createPotential` will be called to create differentiable potential energy functions for different energy terms. Take parametrzing an organic moleclue with GAFF2 force field as an example: +```python +import jax +import jax.numpy as jnp +import openmm.app as app +import openmm.unit as unit +from dmff import Hamiltonian, NeighborList + +app.Topology.loadBondDefinitions("lig-top.xml") +pdb = app.PDBFile("lig.pdb") +ff = Hamiltonian("gaff-2.11.xml", "lig-prm.xml") +potentials = ff.createPotential(pdb.topology) +for pot in potentials: + print(pot) +``` +In this example, `lig.pdb` is the PDB file containing atomic coordinates, and `lig-top.xml` specifying bond connections within a molecule and this information is required by `openmm.app` to generate molecular topology. Note that this file is not always required, if bond conncections are defined in .pdb file by `CONNECT` keyword. `gaff-2.11.xml` contains GAFF2 force field parameters (bonds, angles, torsion and vdW), and `lig-prm.xml` contains atomic partial charges (GAFF2 requests a user-defined charge assignment process). This xml format is compatitable with OpenMM definitions, and a detailed description can be found in [OpenMM user guide](`http://docs.openmm.org/latest/userguide/application/05_creating_ffs.html`) or [XML-format force fields](./xml_spec.md) section. + +If you run this script in `examples/classical`, you will get the following output. +``` +.potential_fn at 0x112504af0> +.potential_fn at 0x1124cd820> +.potential_fn at 0x18509b790> +.potential_fn at 0x18509baf0> +``` +The force field parameters are stored as a Python dict in the `param` attribute of force generators. +```python +nbparam = ff.getGenerators()[3].params +nbparam +``` + +``` +{ + 'sigma': DeviceArray([0.33152124, ...], dtype=float32), + 'epsilon': DeviceArray([0.4133792, ...], dtype=float32), + 'epsfix': DeviceArray([], dtype=float32), + 'sigfix': DeviceArray([], dtype=float32), + 'charge': DeviceArray([-0.75401515, ...], dtype=float32), + 'coulomb14scale': DeviceArray([0.8333333], dtype=float32), + 'lj14scale': DeviceArray([0.5], dtype=float32) +} +``` + + +Each generated function will read coordinates, box, pairs and force field parameters as inputs. +```python +positions = jnp.array(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) +box = jnp.array([ + [10.0, 0.0, 0.0], + [ 0.0, 10.0, 0.0], + [ 0.0, 0.0, 10.0] +]) +nbList = NeighborList(box, rc=4) +nbList.allocate(positions) +pairs = nbList.pairs +``` +Note that in order to take advantages of the auto-differentiable implementation in JAX, the input arrays have to be `jax.numpy.ndarray`, otherwise DMFF will raise an error. `pairs` is a $N\times 2$ integer array in which each row specifying atoms condsidered as neighbors within `rcut`. As shown above, this can be calculated with `dmff.NeighborList` class which is supported by `jax_md`. + +The potential energy function will give energy (a scalar, in kJ/mol) as output: +```python +nbfunc = potentials[3] +nbene = nbfunc(positions, box, pairs, nbparam) +print(nbene) +``` +If everything works fine, you will get `-425.41412` as a result. In addition, you can also use `getPotentialFunc()` and `getParameters()` to obtain the whole potential energy function and force field parameter set, instead of seperated functions for different energy terms. +```python +efunc = ff.getPotentialFunc() +params = ff.getParameters() +totene = efunc(positions, box, pairs, params) +``` + +## 3.2 Compute forces +Different from conventional programming frameworks, explicit definition of atomic force calculation functions are no longer needed. Instead, the forces can be evaluated in an automatic manner with `jax.grad`. +``` +pos_grad_func = jax.grad(efunc, argnums=0) +force = -pos_grad_func(positions, box, pairs, params) +``` + +## 3.3 Compute parametric gradients +Similarly, the derivative of energy with regard to force field parameters can also be computed easily. +``` +param_grad_func = jax.grad(nbfunc, argnums=-1) +pgrad = param_grad_func(positions, box, pairs, nbparam) +print(pgrad["charge"]) +``` + +```python +[ 652.7753 55.108738 729.36115 -171.4929 502.70837 + -44.917206 129.63994 -142.31796 -149.62088 453.21503 + 46.372574 140.15303 575.488 461.46902 294.4358 + 335.25153 27.828705 671.3637 390.8903 519.6835 + 220.51129 238.7695 229.97302 210.58838 231.8734 + 196.40994 237.08563 35.663574 457.76416 77.4798 + 256.54382 402.2121 611.9573 440.8465 -52.09662 + 421.86688 592.46265 237.98883 110.286194 150.65375 + 218.61087 240.20477 -211.85376 150.7331 310.89404 + 208.65228 -139.23026 -168.8883 114.3645 3.7261353 + 399.6282 298.28455 422.06445 526.18463 521.27563 + 575.85767 606.74744 394.40845 549.84033 556.4724 + 485.1427 512.1267 558.55896 560.4667 562.812 + 333.74194 ] +``` \ No newline at end of file diff --git a/docs/user_guide/xml_spec.md b/docs/user_guide/xml_spec.md index c9ac7c747..5304e3141 100644 --- a/docs/user_guide/xml_spec.md +++ b/docs/user_guide/xml_spec.md @@ -1,4 +1,4 @@ -# How to write XML file +# 4. XML format force field The design of openmm force field file is quite modular and convenient to use. Unfortunately, only limited documentations are available right now to explain the details of the file format. Here, the format and the meaning of the OpenMM XML file are sorted in details in below. diff --git a/mkdocs.yml b/mkdocs.yml index 6833919a7..ea1b37ba5 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -4,16 +4,16 @@ nav: - User Guide: - 1. Introduction: user_guide/introduction.md - 2. Installation: user_guide/installation.md - - 3. Compute energy and force: user_guide/compute.md - - 4. Auto-diff: user_guide/auto_diff.md - - 5. Theory: user_guide/theory.md - - 6. couple with MD: user_guide/couple.md - - 7. Introduction to force field xml file: user_guide/xml_spec.md - + - 3. Basic usage: user_guide/usage.md + - 4. XML format force field: user_guide/xml_spec.md + - 5. Theory: user_guide/theory.md + - Developer Guide: - 1. Introduction: dev_guide/introduction.md - - 2. Architecture: dev_guide/arch.md - - 3. Convention: dev_guide/convention.md + - 2. Software architecture: dev_guide/arch.md + - 3. Coding conventions: dev_guide/convention.md + - 4. Document Writing: dev_guide/write_docs.md + - Modules: - ADMP: - Introduction: admp/readme.md From 2a4894f26d62e1f59aceeeda1390b0065ca6f557 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Tue, 14 Jun 2022 11:13:31 +0800 Subject: [PATCH 61/68] Improve the fluctuating charge jupyter notebook demo --- .../fluctuated_water_ff.ipynb | 294 ++++++++++++++---- 1 file changed, 241 insertions(+), 53 deletions(-) diff --git a/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb b/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb index 68ab4994b..58af7ec07 100644 --- a/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb +++ b/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb @@ -5,27 +5,21 @@ "id": "9cccf29a", "metadata": {}, "source": [ - "read input pdb and xml files " + "In this demo we show how to implement a multipolar polarizable potential with fluctuating charges.\n", + "First, we will use the DMFF API to create a multipolar polarizable potential with fixed atomic charges:\n", + "\n", + "Read input pdb and xml files, create the Hamiltonian object H." ] }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 4, "id": "28b869ac", "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "2022-06-13 18:58:04.979758: W external/org_tensorflow/tensorflow/stream_executor/platform/default/dso_loader.cc:64] Could not load dynamic library 'libcuda.so.1'; dlerror: libcuda.so.1: cannot open shared object file: No such file or directory; LD_LIBRARY_PATH: /share/apps/Anaconda/anaconda3/lib:/usr/local/cuda-11.4/lib64:/usr/local/cuda-11.4/lib\n", - "2022-06-13 18:58:04.979797: W external/org_tensorflow/tensorflow/stream_executor/cuda/cuda_driver.cc:269] failed call to cuInit: UNKNOWN ERROR (303)\n", - "WARNING:absl:No GPU/TPU found, falling back to CPU. (Set TF_CPP_MIN_LOG_LEVEL=0 and rerun for more info.)\n" - ] - } - ], + "outputs": [], "source": [ "import sys\n", + "import jax\n", "import jax.numpy as jnp\n", "import openmm.app as app\n", "import openmm.unit as unit\n", @@ -42,37 +36,183 @@ "id": "f8bf6f57", "metadata": {}, "source": [ - "generator generates parameters and stores\n", - "create potential function of each composition of energy" + "For each force component, the Hamiltonian will create a generator. Here, we have two components: dispersion force and multipolar polarizable pme force. We will focus on the pme force. In the generator, you can find the force field parameters (charges, multipoles) stored in generator.params:" ] }, { "cell_type": "code", - "execution_count": 2, - "id": "e955cce2", + "execution_count": 5, + "id": "2dad4351", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "dict_keys(['mScales', 'pScales', 'dScales', 'Q_local', 'pol', 'tholes'])\n" + ] + } + ], "source": [ - "from dmff.admp.pairwise import generate_pairwise_interaction,TT_damping_qq_c6_kernel\n", - "\n", "disp_generator, pme_generator = H.getGenerators()\n", - "pot_disp, pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5)\n", - "pot_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, disp_generator.disp_pme_force.covalent_map, static_args={})\n", - " " + "print(pme_generator.params.keys())" ] }, { "cell_type": "markdown", - "id": "02792a4e", + "id": "0ea2ec1a", "metadata": {}, "source": [ - "prepare positions and box" + "Then use the `createPotential` function to create potential functions. When `createPotentials` is invoked, it will use the topology information of the system to create potential functions, and creates many useful information (e.g., local axis definitions) as well. This information is stored in generator.pme_force and will be used later" ] }, { "cell_type": "code", - "execution_count": 4, - "id": "ff2b3387", + "execution_count": 6, + "id": "18d5650f", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "True\n", + "[1 0 0 1 0 0]\n", + "[[ 1 2 -1]\n", + " [ 0 2 -1]\n", + " [ 0 1 -1]\n", + " [ 4 5 -1]\n", + " [ 3 5 -1]\n", + " [ 3 4 -1]]\n", + "None\n" + ] + } + ], + "source": [ + "potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, steps_pol=5)\n", + "pot_disp = potentials[-2]\n", + "pot_pme = potentials[-1]\n", + "\n", + "print(pme_generator.pme_force.lpol)\n", + "print(pme_generator.pme_force.axis_type)\n", + "print(pme_generator.pme_force.axis_indices)\n", + "print(pme_generator.pme_force.steps_pol)" + ] + }, + { + "cell_type": "markdown", + "id": "97892dfe", + "metadata": {}, + "source": [ + "What `pot_pme` actually does is to take force field parameters (i.e., oxygen and hydrogen charges), and expand it into atomic parameterss (i.e., charge of each atom), then calls the real pme kernel function to evaluate energy.\n", + "\n", + "Therefore, the input interface of `pot_pme` is not flexible enough to specify atom-specific charges, which is what we intend to do in this demo. So we will disregard `pot_pme`, but to wrap the real pme kernel directly in a way different to `pot_pme`. The pme kernel function can be accessed via generator:" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "39f6d776", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Help on function get_energy in module dmff.admp.pme:\n", + "\n", + "get_energy(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, U_init=DeviceArray([[0., 0., 0.],\n", + " [0., 0., 0.],\n", + " [0., 0., 0.],\n", + " [0., 0., 0.],\n", + " [0., 0., 0.],\n", + " [0., 0., 0.]], dtype=float32))\n", + " # this is the wrapper that include a Uind optimizer\n", + "\n" + ] + } + ], + "source": [ + "help(pme_generator.pme_force.get_energy)" + ] + }, + { + "cell_type": "markdown", + "id": "a17ba838", + "metadata": {}, + "source": [ + "Let's wrap it using the following function:" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "bae85400", + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + ".admp_calculator at 0x7fd6c02f2950>\n" + ] + } + ], + "source": [ + "from run import compute_leading_terms\n", + "\n", + "def generate_calculator(get_energy_pme, pme_generator):\n", + " def admp_calculator(positions, box, pairs):\n", + " c0, c6_list = compute_leading_terms(positions,box) # compute fluctuated charges\n", + " Q_local = pme_generator.params[\"Q_local\"][pme_generator.map_atomtype]\n", + " Q_local = Q_local.at[:,0].set(c0) # change fixed charge into fluctuated one\n", + " pol = pme_generator.params[\"pol\"][pme_generator.map_atomtype]\n", + " tholes = pme_generator.params[\"tholes\"][pme_generator.map_atomtype]\n", + " mScales = pme_generator.params[\"mScales\"]\n", + " pScales = pme_generator.params[\"pScales\"]\n", + " dScales = pme_generator.params[\"dScales\"]\n", + " E_pme = pme_generator.pme_force.get_energy(\n", + " positions, \n", + " box, \n", + " pairs, \n", + " Q_local, \n", + " pol, \n", + " tholes, \n", + " mScales, \n", + " pScales, \n", + " dScales\n", + " )\n", + " return E_pme \n", + " return admp_calculator\n", + "\n", + "potential_fn = generate_calculator(pme_generator.pme_force.get_energy, pme_generator)\n", + "print(potential_fn)" + ] + }, + { + "cell_type": "markdown", + "id": "6171bac9", + "metadata": {}, + "source": [ + "Note in here, we use a function called `compute_leading_terms` to compute the atomic charges, and feed it into `pme_generator.pme_force.get_energy`, so geometry-dependent charge fluctuations are realized.\n", + "\n", + "Let's see how the wrapped `potential_fn` works:" + ] + }, + { + "cell_type": "markdown", + "id": "bddf9b49", + "metadata": {}, + "source": [ + "First, prepare the inputs" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "8680d936", "metadata": {}, "outputs": [], "source": [ @@ -83,25 +223,48 @@ }, { "cell_type": "markdown", - "id": "b662ca51", + "id": "94c4f89e", "metadata": {}, "source": [ - "consturct neighbourlist " + "Consturct neighbor list " ] }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 10, "id": "bb2af638", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[[0 1]\n", + " [0 2]\n", + " [1 2]\n", + " [0 3]\n", + " [1 3]\n", + " [2 3]\n", + " [0 4]\n", + " [1 4]\n", + " [2 4]\n", + " [3 4]\n", + " [0 5]\n", + " [1 5]\n", + " [2 5]\n", + " [3 5]\n", + " [4 5]\n", + " [6 6]\n", + " [6 6]\n", + " [6 6]]\n" + ] + } + ], "source": [ - "from jax_md import space, partition\n", - "\n", - "displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False)\n", - "neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse)\n", - "nbr = neighbor_list_fn.allocate(positions)\n", - "pairs = nbr.idx.T" + "import dmff.common.nblist as nblist\n", + "nbl = nblist.NeighborList(box, rc)\n", + "pairs = nbl.allocate(positions).idx.T\n", + "print(pairs)" ] }, { @@ -109,21 +272,26 @@ "id": "698c029e", "metadata": {}, "source": [ - "wrap the computation of fluctuated leading terms through a linear model realized by function compute_leading_terms in admp_calculator" + "Call the potential function" ] }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 11, "id": "f74f9f6c", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "-41.352478\n" + ] + } + ], "source": [ - "from run import compute_leading_terms\n", - "\n", - "c0, c6_list = compute_leading_terms(positions,box) # compute fluctuated leading terms\n", - "Q_local = pme_generator.params[\"Q_local\"][pme_generator.map_atomtype]\n", - "Q_local = Q_local.at[:,0].set(c0)" + "E = potential_fn(positions, box, pairs)\n", + "print(E)" ] }, { @@ -131,21 +299,41 @@ "id": "6e59f678", "metadata": {}, "source": [ - "initialize the calculator, then use it to get total interaction energy and force" + "You can use the auto differentiation function in jax to compute force:" ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 12, "id": "131a8f3b", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[[ 7.6667786 -11.7369795 7.985573 ]\n", + " [-75.11585 58.206787 25.156063 ]\n", + " [ 1.8800697 4.9668303 -14.624431 ]\n", + " [ 67.59385 -38.273987 -20.533588 ]\n", + " [ 2.5327225 5.2766438 -4.1624002]\n", + " [ -4.5456085 -18.439816 6.118574 ]]\n" + ] + } + ], "source": [ - "from run import *\n", - "\n", - "admp_calc = generate_calculator(pot_disp, pot_pme, pot_sr, disp_generator, pme_generator)\n", - "tot_ene, tot_force = admp_calc(positions, box, pairs)\n" + "force_fn = jax.grad(potential_fn, argnums=(0))\n", + "F = force_fn(positions, box, pairs)\n", + "print(F)" ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e723ed6f", + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { @@ -164,7 +352,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.9.12" + "version": "3.7.7" } }, "nbformat": 4, From 24ad9a660ce7cc2193103cb558c237f5a585c67c Mon Sep 17 00:00:00 2001 From: KuangYu Date: Tue, 14 Jun 2022 11:26:49 +0800 Subject: [PATCH 62/68] Delete parser_bk.py --- dmff/admp/parser_bk.py | 577 ----------------------------------------- 1 file changed, 577 deletions(-) delete mode 100644 dmff/admp/parser_bk.py diff --git a/dmff/admp/parser_bk.py b/dmff/admp/parser_bk.py deleted file mode 100644 index b9af977a3..000000000 --- a/dmff/admp/parser_bk.py +++ /dev/null @@ -1,577 +0,0 @@ -# jichen: deprecated -from xml.dom import minidom -import numpy as np -import warnings -from collections import defaultdict - -def read_atom_line(line_full): - """ - Read atom line from pdb format - HETATM 1 H14 ORTE 0 6.301 0.693 1.919 1.00 0.00 H - - 1-6 7-11 13-16 17 18-20 22 23-26 27 28-30 31-38 39-46 47-54 55-60 61-66 67-72 73-76 77-78 79-80 - ATOM serial name altLoc resName chainID resSeq iCode _ x y z occupancy tempFactor _ segID element charge - """ - - line = line_full.rstrip("\n") - type_atm = line[0:6] - if type_atm == "ATOM " or type_atm == "HETATM": - - # Roy - serial = line[7:12].strip() - - name = line[12:16].strip() - - altLoc = line[16] - resName = line[17:21] - chainID = line[21] # Not used - - resSeq = int(line[22:26].split()[0]) # sequence identifier - iCode = line[26] # insertion code, not used - - # atomic coordinates - try: - coord = np.array( - [float(line[30:38]), float(line[38:46]), float(line[46:54])], - dtype=np.float64, - ) - except ValueError: - raise ValueError("Invalid or missing coordinate(s)") - - # occupancy & B factor - try: - occupancy = float(line[54:60]) - except ValueError: - occupancy = None # Rather than arbitrary zero or one - - if occupancy is not None and occupancy < 0: - warnings.warn("Negative occupancy in one or more atoms") - - try: - bfactor = float(line[60:66]) - except ValueError: - # The PDB use a default of zero if the data is missing - bfactor = 0.0 - - segid = line[72:76] # not used - element = line[76:78].strip().upper() - charge = line[79:81] - - else: - raise ValueError("Only ATOM and HETATM supported") - - return ( - type_atm, - serial, - name, - altLoc, - resName.strip(), - chainID, - resSeq, - iCode, - coord, - occupancy, - bfactor, - segid, - element, - charge, - ) - -def read_pdb(file): - """Read PDB files.""" - fileobj = open(file, 'r') - orig = np.identity(3) - trans = np.zeros(3) - serials = [] - names = [] - altLocs = [] - resNames = [] - chainIDs = [] - resSeqs = [] - iCodes = [] - positions = [] - occupancies = [] - tempFactors = [] - segId = [] - elements = [] - charges = [] - cell = None - pbc = None - cellpar = [] - conects = {} - # make sure that only one frame is read - continue_read_atoms_flag = True - # serial starts at 1 and we need to discard it and just keep align with positions - id = 0 - - for line in fileobj.readlines(): - if line.startswith('CRYST1'): - cellpar = [float(line[6:15]), # a - float(line[15:24]), # b - float(line[24:33]), # c - float(line[33:40]), # alpha - float(line[40:47]), # beta - float(line[47:54])] # gamma - - for c in range(3): - if line.startswith('ORIGX' + '123'[c]): - orig[c] = [float(line[10:20]), - float(line[20:30]), - float(line[30:40])] - trans[c] = float(line[45:55]) - - if ( - line.startswith("ATOM") - or line.startswith("HETATM") - and continue_read_atoms_flag - ): - # Atom name is arbitrary and does not necessarily - # contain the element symbol. The specification - # requires the element symbol to be in columns 77+78. - # Fall back to Atom name for files that do not follow - # the spec, e.g. packmol. - - # line_info = type_atm, serial, name, altLoc, resName, chainID, resSeq, iCode, coord, occupancy, tempFactor, segid, element, charge - line_info = read_atom_line(line) - - # serials.append(int(line_info[1])) - serials.append(id) - id += 1 - names.append(line_info[2]) - resNames.append(line_info[4]) - resSeqs.append(line_info[6]) - position = np.dot(orig, line_info[8]) + trans - positions.append(position) - if line_info[9] is not None: - occupancies.append(line_info[9]) - tempFactors.append(line_info[10]) - elements.append(line_info[-2]) - charges.append(line_info[-1] or 0) - - if line.startswith("END"): - # End of configuration reached - # According to the latest PDB file format (v3.30), - # this line should start with 'ENDMDL' (not 'END'), - # but in this way PDB trajectories from e.g. CP2K - # are supported (also VMD supports this format). - continue_read_atoms_flag = False - pass - - if line.startswith("CONECT"): - l = line.split() - center_atom_idx = int(l[1]) - bonded_atom_idx = [int(i) for i in l[2:]] - - conects[center_atom_idx] = bonded_atom_idx - fileobj.close() - - return {'serials': serials, - 'names': names, - 'resNames': resNames, - 'resSeqs': resSeqs, - 'positions': np.vstack(positions), - 'charges': charges, - 'connects': conects, - 'box': cellpar} - -def set_axis_type(atoms): - ZThenX = 0 - Bisector = 1 - ZBisect = 2 - ThreeFold = 3 - Zonly = 4 - NoAxisType = 5 - LastAxisTypeIndex = 6 - kStrings = ['kz', 'kx', 'ky'] - - for atom in atoms: - atomType = atom['type'] - kIndices = [atomType] - - for kString in kStrings: - - if kString in atom and atom[kString] != '': - kIndices.append(atom[kString]) - atom['axis_indices'] = kIndices - - # set axis type - - kIndicesLen = len(kIndices) - - if (kIndicesLen > 3): - ky = kIndices[3] - kyNegative = False - if ky.startswith('-'): - ky = kIndices[3] = ky[1:] - kyNegative = True - else: - ky = "" - - if (kIndicesLen > 2): - kx = kIndices[2] - kxNegative = False - if kx.startswith('-'): - kx = kIndices[2] = kx[1:] - kxNegative = True - else: - kx = "" - - if (kIndicesLen > 1): - kz = kIndices[1] - kzNegative = False - if kz.startswith('-'): - kz = kIndices[1] = kz[1:] - kzNegative = True - else: - kz = "" - - while(len(kIndices) < 4): - kIndices.append("") - - axisType = ZThenX - if (not kz): - axisType = NoAxisType - if (kz and not kx): - axisType = Zonly - if (kz and kzNegative or kx and kxNegative): - axisType = Bisector - if (kx and kxNegative and ky and kyNegative): - axisType = ZBisect - if (kz and kzNegative and kx and kxNegative and ky and kyNegative): - axisType = ThreeFold - - atom['axisType'] = axisType - - return atoms - -def read_xml(fileobj): - - fileobj = minidom.parse(fileobj) - - multipoles = fileobj.getElementsByTagName("Multipole") - - residueTemplates = [] - atomTemplates = [] - - for r in fileobj.getElementsByTagName('Residue'): - - resName = r.getAttribute("name") - residueTemplate = {'resName': resName, 'atoms': [], } - - - for a in r.getElementsByTagName('Atom'): - atomName = a.getAttribute('name') - atomType = a.getAttribute('type') - atomTemplate = {'name': atomName, 'type': atomType} - - residueTemplate['atoms'].append(atomTemplate) - atomTemplates.append(atomTemplate) - - topo = defaultdict(list) - for b in r.getElementsByTagName('Bond'): - - from_ = b.getAttribute('from') - to_ = b.getAttribute('to') - topo[from_].append(to_) - # topo[to_].append(from_) - - residueTemplate['topo'] = dict(topo) - residueTemplates.append(residueTemplate) - - for i, multipole in enumerate(multipoles): - - multiDict = { - "c0": float(multipole.getAttribute("c0")), - "dX": float(multipole.getAttribute("dX")), - "dY": float(multipole.getAttribute("dY")), - "dZ": float(multipole.getAttribute("dZ")), - "qXX": float(multipole.getAttribute("qXX")), - "qXY": float(multipole.getAttribute("qXY")), - "qYY": float(multipole.getAttribute("qYY")), - "qXZ": float(multipole.getAttribute("qXZ")), - "qYZ": float(multipole.getAttribute("qYZ")), - "qZZ": float(multipole.getAttribute("qZZ")), - "oXXX": float(multipole.getAttribute("oXXX")), - "oXXY": float(multipole.getAttribute("oXXY")), - "oXYY": float(multipole.getAttribute("oXYY")), - "oYYY": float(multipole.getAttribute("oYYY")), - "oXXZ": float(multipole.getAttribute("oXXZ")), - "oXYZ": float(multipole.getAttribute("oXYZ")), - "oYYZ": float(multipole.getAttribute("oYYZ")), - "oXZZ": float(multipole.getAttribute("oXZZ")), - "oYZZ": float(multipole.getAttribute("oYZZ")), - "oZZZ": float(multipole.getAttribute("oZZZ")), - "kx": multipole.getAttribute("kx"), - "kz": multipole.getAttribute("kz"), - "ky": multipole.getAttribute("ky") - } - - for template in atomTemplates: - if template['type'] == multipole.getAttribute("type"): - template.update(multiDict) - - - for p in fileobj.getElementsByTagName('Polarize'): - - pxx = p.getAttribute('polarizabilityXX') - pyy = p.getAttribute('polarizabilityYY') - pzz = p.getAttribute('polarizabilityZZ') - thole = p.getAttribute('thole') - polarDict = {'polarizabilityXX': pxx, 'polarizabilityYY': pyy, 'polarizabilityZZ':pzz, 'thole': thole} - - for template in atomTemplates: - if template['type'] == p.getAttribute('type'): - template.update(polarDict) - - set_axis_type(atomTemplates) - - return atomTemplates, residueTemplates - -def read_admp_xml(fileobj): - - fileobj = minidom.parse(fileobj) - - disp_coef = fileobj.getElementsByTagName("Dispcoeff") - multipoles = fileobj.getElementsByTagName("Multipole") - - residueTemplates = [] - atomTemplates = [] - - for r in fileobj.getElementsByTagName('Residue'): - - resName = r.getAttribute("name") - residueTemplate = {'resName': resName, 'atoms': [], } - - - for a in r.getElementsByTagName('Atom'): - atomName = a.getAttribute('name') - atomType = a.getAttribute('type') - atomTemplate = {'name': atomName, 'type': atomType} - - residueTemplate['atoms'].append(atomTemplate) - atomTemplates.append(atomTemplate) - - topo = defaultdict(list) - for b in r.getElementsByTagName('Bond'): - - from_ = b.getAttribute('from') - to_ = b.getAttribute('to') - topo[from_].append(to_) - # topo[to_].append(from_) - - residueTemplate['topo'] = dict(topo) - residueTemplates.append(residueTemplate) - - for i, dispcoeff in enumerate(disp_coef): - - dispDict = { - "A": float(dispcoeff.getAttribute("A")), - "B": float(dispcoeff.getAttribute("B")), - "Q": float(dispcoeff.getAttribute("Q")), - "C6": float(dispcoeff.getAttribute("C6")), - "C8": float(dispcoeff.getAttribute("C8")), - "C10": float(dispcoeff.getAttribute("C10")), - } - - for template in atomTemplates: - if template['type'] == dispcoeff.getAttribute("type"): - template.update(dispDict) - - for i, multipole in enumerate(multipoles): - - multiDict = { - "c0": float(multipole.getAttribute("c0")), - "dX": float(multipole.getAttribute("dX")), - "dY": float(multipole.getAttribute("dY")), - "dZ": float(multipole.getAttribute("dZ")), - "qXX": float(multipole.getAttribute("qXX")), - "qXY": float(multipole.getAttribute("qXY")), - "qYY": float(multipole.getAttribute("qYY")), - "qXZ": float(multipole.getAttribute("qXZ")), - "qYZ": float(multipole.getAttribute("qYZ")), - "qZZ": float(multipole.getAttribute("qZZ")), - "oXXX": float(multipole.getAttribute("oXXX")), - "oXXY": float(multipole.getAttribute("oXXY")), - "oXYY": float(multipole.getAttribute("oXYY")), - "oYYY": float(multipole.getAttribute("oYYY")), - "oXXZ": float(multipole.getAttribute("oXXZ")), - "oXYZ": float(multipole.getAttribute("oXYZ")), - "oYYZ": float(multipole.getAttribute("oYYZ")), - "oXZZ": float(multipole.getAttribute("oXZZ")), - "oYZZ": float(multipole.getAttribute("oYZZ")), - "oZZZ": float(multipole.getAttribute("oZZZ")), - "kx": multipole.getAttribute("kx"), - "kz": multipole.getAttribute("kz"), - "ky": multipole.getAttribute("ky") - } - - for template in atomTemplates: - if template['type'] == multipole.getAttribute("type"): - template.update(multiDict) - - - for p in fileobj.getElementsByTagName('Polarize'): - - pxx = p.getAttribute('polarizabilityXX') - pyy = p.getAttribute('polarizabilityYY') - pzz = p.getAttribute('polarizabilityZZ') - thole = p.getAttribute('thole') - polarDict = {'polarizabilityXX': pxx, 'polarizabilityYY': pyy, 'polarizabilityZZ':pzz, 'thole': thole} - - for template in atomTemplates: - if template['type'] == p.getAttribute('type'): - template.update(polarDict) - - set_axis_type(atomTemplates) - - return atomTemplates, residueTemplates - - -class Atom: - - def __init__(self, serial, name, resName, resSeq, position, charge, ) -> None: - self.serial = serial - self.name = name - self.position = position - self.charge = charge - self.resName = resName - self.charge = charge - self.linkAtom = [] - self.resSeq = resSeq - - def __eq__(self, o): - return o.serial == self.serial - - def link(self, atom): - if atom not in self.linkAtom: - self.linkAtom.append(atom) - if self not in atom.linkAtom: - atom.linkAtom.append(self) - - def __repr__(self) -> str: - return f'< Atom{self.serial}: {self.name} >' - -class Residue: - - def __init__(self, resName, resSeq) -> None: - self.resName = resName - self.resSeq = resSeq - self.atoms = {} - self.topo = [] - self.covalent_map = {} - - def add(self, serial, atom): - self.atoms[serial] = atom - - def __next__(self): - return next(self.atoms) - - def __getitem__(self, name): - for atom in self.atoms.values(): - if atom.name == name: - return atom - - def __repr__(self) -> str: - return f'< Residue{self.resSeq}: {self.resName} >' - -def init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplates, residueTemplates): - - residueDicts = {} - atomDicts = {} - - for name, seq in zip(resNames, resSeqs): - if seq not in residueDicts: - residueDicts[seq] = Residue(name, seq) - - - # build up residue - for serial, name, resName, resSeq, position, charge in zip(serials, names, resNames, resSeqs, positions, charges): - - atom = Atom(serial, name, resName, resSeq, position, charge) - - for a in atomTemplates: - if name == a['name']: - for k, v in a.items(): - setattr(atom, k, v) - atomDicts[serial] = atom - - residueDicts[resSeq].add(atom.serial, atom) - - - # build up topo - for residue in residueDicts.values(): - - for residueTemplate in residueTemplates: - if residueTemplate['resName'] == residue.resName: - template = residueTemplate - - for c, p in template['topo'].items(): - ctemp = template['atoms'][int(c)] - catom = residue[ctemp['name']] - - for pp in p: - ptemp = template['atoms'][int(pp)] - patom = residue[ptemp['name']] - catom.link(patom) - - # build up axis indices - for residue in residueDicts.values(): - - for atom in residue.atoms.values(): - indices = [index if index != '' else -1 for index in atom.axis_indices[1: ]] - - for patom in residue.atoms.values(): - if patom.serial == atom.serial: - continue - for i in range(len(indices)): - if indices[i] == patom.type: - indices[i] = patom.serial - break - - atom.axis_indices = indices - - - # build up covalent map in residue - for i in residue.atoms.values(): - visited = [i.serial] - residue.covalent_map[i.serial] = {} - for j in i.linkAtom: - residue.covalent_map[i.serial][j.serial] = 1 - visited.append(j.serial) - for k in j.linkAtom: - if k.serial not in visited: - residue.covalent_map[i.serial][k.serial] = 2 - visited.append(k.serial) - else: - continue - for l in k.linkAtom: - if l.serial not in visited: - residue.covalent_map[i.serial][l.serial] = 3 - visited.append(l.serial) - else: - continue - for m in l.linkAtom: - if m.serial not in visited: - residue.covalent_map[i.serial][m.serial] = 4 - visited.append(m.serial) - else: - continue - - return atomDicts, residueDicts - -def assemble_covalent(residueDicts, natoms): - - covalents = [c.covalent_map for c in residueDicts.values()] - - covalent_map = np.zeros((natoms, natoms), dtype=int) - - for covalent in covalents: - - for c, p in covalent.items(): - - for pp, dr in p.items(): - - covalent_map[c][pp] = dr - - return covalent_map - From eba716ed6d303e78e672aee5ebbddb24f100b5f7 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Tue, 14 Jun 2022 13:19:32 +0800 Subject: [PATCH 63/68] Fix the fluctuating atom charge demo --- .../fluctuated_water_ff.ipynb | 62 +++++++++++++------ 1 file changed, 43 insertions(+), 19 deletions(-) diff --git a/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb b/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb index 58af7ec07..0fa7dedec 100644 --- a/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb +++ b/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb @@ -13,7 +13,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 1, "id": "28b869ac", "metadata": {}, "outputs": [], @@ -41,7 +41,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 2, "id": "2dad4351", "metadata": {}, "outputs": [ @@ -68,7 +68,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 11, "id": "18d5650f", "metadata": {}, "outputs": [ @@ -84,12 +84,12 @@ " [ 4 5 -1]\n", " [ 3 5 -1]\n", " [ 3 4 -1]]\n", - "None\n" + "5\n" ] } ], "source": [ - "potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, steps_pol=5)\n", + "potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5)\n", "pot_disp = potentials[-2]\n", "pot_pme = potentials[-1]\n", "\n", @@ -111,7 +111,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 4, "id": "39f6d776", "metadata": {}, "outputs": [ @@ -146,7 +146,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 5, "id": "bae85400", "metadata": { "scrolled": true @@ -156,7 +156,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".admp_calculator at 0x7fd6c02f2950>\n" + ".admp_calculator at 0x7f59d034e830>\n" ] } ], @@ -211,7 +211,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 6, "id": "8680d936", "metadata": {}, "outputs": [], @@ -231,7 +231,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 7, "id": "bb2af638", "metadata": {}, "outputs": [ @@ -277,7 +277,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 8, "id": "f74f9f6c", "metadata": {}, "outputs": [ @@ -312,26 +312,50 @@ "name": "stdout", "output_type": "stream", "text": [ - "[[ 7.6667786 -11.7369795 7.985573 ]\n", - " [-75.11585 58.206787 25.156063 ]\n", - " [ 1.8800697 4.9668303 -14.624431 ]\n", - " [ 67.59385 -38.273987 -20.533588 ]\n", - " [ 2.5327225 5.2766438 -4.1624002]\n", - " [ -4.5456085 -18.439816 6.118574 ]]\n" + "[[ 7.6653423 -11.747272 7.999815 ]\n", + " [-75.19945 58.282196 25.169626 ]\n", + " [ 1.8799052 4.969598 -14.643274 ]\n", + " [ 67.67523 -38.337395 -20.55421 ]\n", + " [ 2.5347214 5.280134 -4.1624823]\n", + " [ -4.551193 -18.451092 6.1247015]]\n" ] } ], "source": [ - "force_fn = jax.grad(potential_fn, argnums=(0))\n", + "force_fn = jax.jit(jax.grad(potential_fn, argnums=(0)))\n", "F = force_fn(positions, box, pairs)\n", "print(F)" ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 13, "id": "e723ed6f", "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[[ 7.665777 -11.743576 8.00062 ]\n", + " [-75.19835 58.281765 25.170254 ]\n", + " [ 1.8792243 4.9697785 -14.642523 ]\n", + " [ 67.675674 -38.338062 -20.55489 ]\n", + " [ 2.5349426 5.279976 -4.1608496]\n", + " [ -4.5494537 -18.451893 6.1248045]]\n" + ] + } + ], + "source": [ + "F = force_fn(positions, box, pairs)\n", + "print(F)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7187faa9", + "metadata": {}, "outputs": [], "source": [] } From f37673356b3c2cd2bdb111c20a9dab840016d798 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Tue, 14 Jun 2022 17:04:49 +0800 Subject: [PATCH 64/68] feat: update docs configs --- dmff/admp/mbpol_intra.py | 7 +------ docs/assets/js/mathjax.js | 16 ++++++++++++++++ docs/dev_guide/profile.md | 2 -- docs/user_guide/xml_spec.md | 2 +- mkdocs.yml | 20 ++++++++++---------- 5 files changed, 28 insertions(+), 19 deletions(-) create mode 100644 docs/assets/js/mathjax.js delete mode 100644 docs/dev_guide/profile.md diff --git a/dmff/admp/mbpol_intra.py b/dmff/admp/mbpol_intra.py index 8452cf6e9..3a9966e13 100755 --- a/dmff/admp/mbpol_intra.py +++ b/dmff/admp/mbpol_intra.py @@ -1,11 +1,10 @@ -import sys + import numpy as np import jax.numpy as jnp import numpy as np from dmff.admp.spatial import v_pbc_shift from dmff.utils import jit_condition from jax import vmap -import time #const f5z = 0.999677885 @@ -484,7 +483,3 @@ def onebody_kernel(x1, x2, x3, Va, Vb, efac): e1 *= cm1_kcalmol e1 *= cal2joule # conver cal 2 j return e1 -<<<<<<< HEAD - -======= ->>>>>>> cicd diff --git a/docs/assets/js/mathjax.js b/docs/assets/js/mathjax.js new file mode 100644 index 000000000..e648674dd --- /dev/null +++ b/docs/assets/js/mathjax.js @@ -0,0 +1,16 @@ +window.MathJax = { + tex: { + inlineMath: [["\\(", "\\)"]], + displayMath: [["\\[", "\\]"]], + processEscapes: true, + processEnvironments: true + }, + options: { + ignoreHtmlClass: ".*|", + processHtmlClass: "arithmatex" + } + }; + + document$.subscribe(() => { + MathJax.typesetPromise() + }) \ No newline at end of file diff --git a/docs/dev_guide/profile.md b/docs/dev_guide/profile.md deleted file mode 100644 index 14a981b77..000000000 --- a/docs/dev_guide/profile.md +++ /dev/null @@ -1,2 +0,0 @@ -# How to profile - diff --git a/docs/user_guide/xml_spec.md b/docs/user_guide/xml_spec.md index 5304e3141..7386c6345 100644 --- a/docs/user_guide/xml_spec.md +++ b/docs/user_guide/xml_spec.md @@ -151,7 +151,7 @@ The `` node of the residue part defines all the atoms involved in the resi - <\displaylines{Bond atomName1="CA" atomName2="HA"/> + diff --git a/mkdocs.yml b/mkdocs.yml index fe232417a..8dee9e9eb 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -5,22 +5,22 @@ nav: - User Guide: - 1. Introduction: user_guide/introduction.md - 2. Installation: user_guide/installation.md - - 3. Compute energy and force: user_guide/compute.md - - 4. Auto-diff: user_guide/auto_diff.md - - 5. Theory: user_guide/theory.md - - 6. couple with MD: user_guide/couple.md - - 7. Introduction to force field xml file: user_guide/xml_spec.md - + - 3. Basic usage: user_guide/usage.md + - 4. XML format force field: user_guide/xml_spec.md + - 5. Theory: user_guide/theory.md + - Developer Guide: - 1. Introduction: dev_guide/introduction.md - - 2. Architecture: dev_guide/arch.md - - 3. Convention: dev_guide/convention.md + - 2. Software architecture: dev_guide/arch.md + - 3. Coding conventions: dev_guide/convention.md + - 4. Document Writing: dev_guide/write_docs.md + - Modules: - ADMP: - Introduction: admp/readme.md - Frontends: admp/frontend.md - - References: refs/ + - API: refs/ - About: - Maintainer: about.md @@ -42,6 +42,6 @@ plugins: extra_javascript: - - javascripts/mathjax.js + - assets/js/mathjax.js - https://polyfill.io/v3/polyfill.min.js?features=es6 - https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js From 5f35e79605f8ff81f5005813a9ec681b3b7afbd6 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Tue, 14 Jun 2022 17:14:19 +0800 Subject: [PATCH 65/68] fix: fix test_nblist bug --- dmff/api.py | 1 + tests/test_common/test_nblist.py | 6 +++--- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index baa68bcb5..dfd7fa6de 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -11,6 +11,7 @@ import openmm as mm import openmm.app as app import openmm.app.element as elem +import openmm.unit as unit from dmff.admp.disp_pme import ADMPDispPmeForce from dmff.admp.multipole import convert_cart2harm, convert_harm2cart diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index 1ee86d030..d5f709103 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -37,17 +37,17 @@ def test_update(self, nblist): def test_pairs(self, nblist): pairs = nblist.pairs - assert pairs.shape == (18, 2) + assert pairs.shape == (15, 2) def test_pair_mask(self, nblist): pair, mask = nblist.pair_mask - assert mask.shape == (18, ) + assert mask.shape == (15, ) def test_dr(self, nblist): dr = nblist.dr - assert dr.shape == (18, 3) + assert dr.shape == (15, 3) def test_distance(self, nblist): From 2495943bb97fbdc7f4a1d50175106e9227209a00 Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Tue, 14 Jun 2022 17:16:04 +0800 Subject: [PATCH 66/68] update: license in docs --- docs/about.md | 3 --- docs/license.md | 3 +++ mkdocs.yml | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) delete mode 100644 docs/about.md create mode 100644 docs/license.md diff --git a/docs/about.md b/docs/about.md deleted file mode 100644 index 835deeb6f..000000000 --- a/docs/about.md +++ /dev/null @@ -1,3 +0,0 @@ -# Lisense - -# Contributor \ No newline at end of file diff --git a/docs/license.md b/docs/license.md new file mode 100644 index 000000000..d2af63711 --- /dev/null +++ b/docs/license.md @@ -0,0 +1,3 @@ +# Lisense + +The project DeePMD-kit is licensed under [GNU LGPLv3.0](https://github.com/deepmodeling/deepmd-kit/blob/master/LICENSE). \ No newline at end of file diff --git a/mkdocs.yml b/mkdocs.yml index 8dee9e9eb..8a751b209 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -23,7 +23,7 @@ nav: - API: refs/ - About: - - Maintainer: about.md + - License: license.md theme: readthedocs From d3854c4780068b47ad8f3ce3df3d8c9c45d50afc Mon Sep 17 00:00:00 2001 From: Roy Kid Date: Tue, 14 Jun 2022 17:22:56 +0800 Subject: [PATCH 67/68] fix: import missing in api.py (may caused by formatter) --- dmff/admp/recip.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dmff/admp/recip.py b/dmff/admp/recip.py index 0867872ae..3987f23d8 100755 --- a/dmff/admp/recip.py +++ b/dmff/admp/recip.py @@ -1,4 +1,4 @@ - +import numpy as np import jax.numpy as jnp import jax.scipy as jsp from jax import jit From acc10f21cab0a73776b5ce19751bffa57aed813b Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Tue, 14 Jun 2022 17:56:35 +0800 Subject: [PATCH 68/68] FIX: wrong links in docs and add requirements (#37) * update(doc): fix bad render of \hat * update(doc): add examples and doc struct refine * hotfix(docs): license bugs --- docs/license.md | 2 +- requirements.txt | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/docs/license.md b/docs/license.md index d2af63711..612ce9cde 100644 --- a/docs/license.md +++ b/docs/license.md @@ -1,3 +1,3 @@ # Lisense -The project DeePMD-kit is licensed under [GNU LGPLv3.0](https://github.com/deepmodeling/deepmd-kit/blob/master/LICENSE). \ No newline at end of file +The project DMFF is licensed under [GNU LGPLv3.0](https://github.com/deepmodeling/DMFF/blob/master/LICENSE). \ No newline at end of file diff --git a/requirements.txt b/requirements.txt index 343447502..8880e4154 100644 --- a/requirements.txt +++ b/requirements.txt @@ -6,4 +6,5 @@ mkdocs-autorefs>=0.4.1 mkdocs-gen-files>=0.3.4 mkdocs-literate-nav>=0.4.1 mkdocstrings>=0.19.0 -mkdocstrings-python>=0.7.0 \ No newline at end of file +mkdocstrings-python>=0.7.0 +pygments>=2.12 \ No newline at end of file