From 846e3b87b9b69a66edc5a4a41eae99a23a74813e Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Tue, 14 Jun 2022 17:58:18 +0800 Subject: [PATCH] Release DMFF v0.1.0 (#38) * add nblist wrapper and its docs * fix(generator): existing jax bond/angle generators * fix: LJ bug; all classical code can be jitted; bug at test_gaff2_force * fix test_gaff2_force bug * fix: non-differentiable error, move args check in the api.py * fix: remove redundancy `box=jnp.array(box)`; confirm isinstance_jnp is jit-compatiable * refine(pme): code prettify * refine(utils): code prettify * add(nblist): add jit and auto update nblist * refine(classical): rm unused import * refactor(classical): add dispCorr * add(classical): add free energy support * 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 * refine(fep): rm debugging codes * add(cicd): CI/CD workflows * add(ut): ut for regularize_pairs and buffer_scales * fix(CI/CD): activate conda env * fix(CI/CD): wrong number in test_nblist * add(requirement): add dependencies list * add(CI/CD): unittest workflows * add(requirements): dependencies list * 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 * 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 * refine(ut): code prettify in test_nblist * Add CI/CD Workflows (#26) * add(CI/CD): unittest workflows * add(requirements): dependencies list * refine(ut): code prettify in test_nblist * update(api): switch default dispcorr to False * Chore: clean admp module up * chore: clean up classical and api.py * fix(ut): withdraw last commit about fix wrong number in test_nblist * update(api): fix dispcorr countmat bugs * update(pme): code prettify & gmx ewald coeff determine * add(constants): module to control constants * add(unittest): fep ut * update(test_nblist): unused imports * update(gitignore): acpype cache * refactor(test_classical): split to several files * refactor(test_classical): rename test_classical * fix(inter): PME in classical forcefield * update(fep): use dmff.common.constants * update(pme): default args in setup_ewald_parameters * Fix the nb list description in doc * update mkdocs.yml and a simple test of api generator * fix: add step_pol arg in ADMPPmeForce __init__ to fix it can not be jitted bug * add step_pol arg in ADMPPmeForce __init__ to fix it can not be jitted bug * Improve docstrings in sgnn * 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 * Update some examples and ref_outs * feat: auto gen docs refs * fix: typo in requirements.txt * add change leading terms in api.py * add fluctuated leading term computation in dmff.api * add fluctuated leading term compute in dmff.api * use dmff.api to deal with input ; wrap admp_calculator to change fixed params into fluctuated one amf jit * wrap compute leading term in run.py * add a markdown and a generate_calculator outside admp_calculator function * feat(classical): Hamiltonian can create total energy function now. (#33) * 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 * Improve the fluctuating charge jupyter notebook demo * Delete parser_bk.py * Fix the fluctuating atom charge demo * feat: update docs configs * fix: fix test_nblist bug * update: license in docs * fix: import missing in api.py (may caused by formatter) * 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 Co-authored-by: Kuang Yu Co-authored-by: Roy Kid Co-authored-by: Jichen Li <42854324+Roy-Kid@users.noreply.github.com> Co-authored-by: crone <2223469329@qq.com> Co-authored-by: WangXinyan940 <44082181+WangXinyan940@users.noreply.github.com> --- .github/workflows/ut.yml | 34 + .gitignore | 5 +- README.md | 12 +- dmff/__init__.py | 4 +- dmff/admp/disp_pme.py | 15 +- dmff/admp/mbpol_intra.py | 76 +- dmff/admp/multipole.py | 10 +- dmff/admp/pairwise.py | 116 +- dmff/admp/parser.py | 7 +- dmff/admp/pme.py | 252 +- dmff/admp/recip.py | 200 +- dmff/api.py | 876 +- dmff/classical/fep.py | 368 + dmff/classical/inter.py | 225 +- dmff/classical/intra.py | 6 +- dmff/common/__init__.py | 0 dmff/common/constants.py | 4 + dmff/common/nblist.py | 101 + dmff/settings.py | 3 + dmff/sgnn/gnn.py | 172 +- dmff/sgnn/graph.py | 526 +- dmff/utils.py | 29 +- docs/about.md | 3 - docs/assets/js/mathjax.js | 16 + docs/dev_guide/arch.md | 68 +- docs/dev_guide/convention.md | 28 +- docs/dev_guide/profile.md | 2 - docs/dev_guide/write_docs.md | 8 +- docs/gen_ref_pages.py | 38 + docs/license.md | 3 + docs/user_guide/introduction.md | 12 +- docs/user_guide/theory.md | 8 +- docs/user_guide/tutorial.md | 193 +- docs/user_guide/usage.md | 103 + docs/user_guide/xml_spec.md | 4 +- examples/classical/test_xml.py | 2 +- .../fluctuated_water_ff.ipynb | 384 + .../forcefield.xml | 40 + .../residues.xml | 6 + .../fluctuated_leading_term_waterff/run.py | 103 + .../water_dimer.pdb | 13 + .../waterbox_31ang.pdb | 2994 +++ 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 | 8 +- examples/sgnn/test.py | 4 +- examples/sgnn/train.py | 4 +- examples/water_fullpol/ref_out | 17932 ++++++++-------- examples/water_fullpol/run.py | 11 +- examples/water_pol_1024/run.py | 5 +- examples/water_pol_1024/waterbox_31ang.pdb | 2994 +++ mkdocs.yml | 35 +- requirements.txt | 10 + tests/data/admp.xml | 42 + tests/data/classical.xml | 34 + tests/data/linear.pdb | 7 + tests/data/methane_water.pdb | 27 + tests/data/methane_water_coul.xml | 59 + tests/data/methane_water_vdw.xml | 59 + tests/data/water_dimer.pdb | 13 + tests/test_admp/test_compute.py | 48 + tests/{ => test_admp}/test_multipole.py | 0 tests/{ => test_admp}/test_sptial.py | 4 +- tests/test_api.py | 153 + tests/test_classical.py | 208 - tests/test_classical/test_bonded.py | 65 + tests/test_classical/test_coul.py | 124 + tests/test_classical/test_fep.py | 119 + tests/test_classical/test_gaff2.py | 109 + tests/test_classical/test_lj.py | 80 + tests/test_common/test_nblist.py | 54 + tests/test_utils.py | 32 + 76 files changed, 18985 insertions(+), 10443 deletions(-) create mode 100644 dmff/classical/fep.py create mode 100644 dmff/common/__init__.py create mode 100644 dmff/common/constants.py create mode 100644 dmff/common/nblist.py delete mode 100644 docs/about.md create mode 100644 docs/assets/js/mathjax.js delete mode 100644 docs/dev_guide/profile.md create mode 100644 docs/gen_ref_pages.py create mode 100644 docs/license.md create mode 100644 docs/user_guide/usage.md create mode 100644 examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb create mode 100644 examples/fluctuated_leading_term_waterff/forcefield.xml create mode 100644 examples/fluctuated_leading_term_waterff/residues.xml create mode 100755 examples/fluctuated_leading_term_waterff/run.py create mode 100644 examples/fluctuated_leading_term_waterff/water_dimer.pdb create mode 100644 examples/fluctuated_leading_term_waterff/waterbox_31ang.pdb create mode 100644 examples/peg_slater_isa/ref_out create mode 100644 examples/water_pol_1024/waterbox_31ang.pdb 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/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/data/water_dimer.pdb create mode 100644 tests/test_admp/test_compute.py rename tests/{ => test_admp}/test_multipole.py (100%) rename tests/{ => test_admp}/test_sptial.py (98%) create mode 100644 tests/test_api.py delete mode 100644 tests/test_classical.py 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_fep.py create mode 100644 tests/test_classical/test_gaff2.py create mode 100644 tests/test_classical/test_lj.py create mode 100644 tests/test_common/test_nblist.py create mode 100644 tests/test_utils.py 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/.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 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/dmff/__init__.py b/dmff/__init__.py index 19eacb97d..cfc4bd2e3 100644 --- a/dmff/__init__.py +++ b/dmff/__init__.py @@ -1 +1,3 @@ -import dmff.settings \ 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/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 7b1ffff56..3a9966e13 100755 --- a/dmff/admp/mbpol_intra.py +++ b/dmff/admp/mbpol_intra.py @@ -1,31 +1,24 @@ -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.admp.pme import ADMPPmeForce -from dmff.admp.parser import * +from dmff.utils import jit_condition from jax import vmap -import time -#from admp.multipole import convert_cart2harm -#from jax_md import partition, space #const f5z = 0.999677885 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, @@ -467,12 +460,14 @@ 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 @@ -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..e863f9e72 100644 --- a/dmff/admp/multipole.py +++ b/dmff/admp/multipole.py @@ -1,8 +1,8 @@ -import sys +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 @@ -48,7 +48,7 @@ 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 +90,7 @@ 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 d8b7b80d2..c0adc0837 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 @@ -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): ''' @@ -130,7 +133,7 @@ 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} @@ -167,106 +170,3 @@ 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 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/pme.py b/dmff/admp/pme.py index 2cde47a1c..960ee5cd6 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -1,31 +1,39 @@ -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, + distribute_matrix +) -# 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 +211,74 @@ 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] = 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 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=()) @@ -311,7 +360,6 @@ 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: @@ -332,7 +380,7 @@ 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 +501,7 @@ 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 @@ -688,7 +736,7 @@ 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)) @@ -738,26 +786,18 @@ def pme_real(positions, box, pairs, Output: ene: pme realspace energy ''' - - # expand pairwise parameters, from atomic parameters - # debug - # pairs = pairs[pairs[:, 0] < pairs[:, 1]] pairs = regularize_pairs(pairs) buffer_scales = pair_buffer_scales(pairs) 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]] + 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 - # mscales = mScales[nbonds-1] if lpol: pol1 = distribute_scalar(pol, pairs[:, 0]) pol2 = distribute_scalar(pol, pairs[:, 1]) @@ -769,14 +809,6 @@ 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 @@ -803,9 +835,23 @@ 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 @@ -853,79 +899,3 @@ 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..3987f23d8 100755 --- a/dmff/admp/recip.py +++ b/dmff/admp/recip.py @@ -1,20 +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 -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.common.constants import DIELECTRIC, SQRT_PI as sqrt_pi -sqrt_pi = 1.7724538509055159 def generate_pme_recip(Ck_fn, kappa, gamma, pme_order, K1, K2, K3, lmax): @@ -49,7 +39,7 @@ 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 +70,25 @@ 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 +96,25 @@ 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 +122,25 @@ 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 +466,3 @@ 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]) diff --git a/dmff/api.py b/dmff/api.py index fc8788231..dfd7fa6de 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1,71 +1,115 @@ -#!/usr/bin/env python +import sys +import linecache +import itertools +from collections import defaultdict +import xml.etree.ElementTree as ET +from copy import deepcopy + +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 ( +import openmm.unit as unit + +from dmff.admp.disp_pme import ADMPDispPmeForce +from dmff.admp.multipole import convert_cart2harm, convert_harm2cart +from dmff.admp.pairwise import ( + TT_damping_qq_c6_kernel, + generate_pairwise_interaction, + 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, + CoulombPMEForce, CoulReactionFieldForce, + LennardJonesForce, ) - -import sys +from .classical.intra import ( + HarmonicAngleJaxForce, + HarmonicBondJaxForce, + PeriodicTorsionJaxForce, +) +from dmff.classical.fep import ( + LennardJonesFreeEnergyForce, + LennardJonesLongRangeFreeEnergyForce, + CoulombPMEFreeEnergyForce +) +from dmff.utils import jit_condition, isinstance_jnp, DMFFException 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: - def __init__(self, name): self.name = 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 addAttribute(self, key, value): - self.attributes[key] = value + 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) - + 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() @@ -94,13 +138,14 @@ 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 @@ -109,6 +154,7 @@ 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"]) @@ -159,7 +205,6 @@ 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 @@ -170,8 +215,9 @@ 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( @@ -204,29 +250,46 @@ 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 class ADMPDispPmeGenerator: - ''' + 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 self.pmax = 10 + self.name = "ADMPDispPme" def registerAtomType(self, atom): self.types.append(atom["type"]) @@ -251,8 +314,7 @@ 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", @@ -282,17 +344,18 @@ 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) @@ -300,7 +363,7 @@ 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 @@ -312,14 +375,17 @@ def renderXML(self): # generate xml force field file pass + # register all parsers 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 - ''' + """ + def __init__(self, hamiltonian): self.ff = hamiltonian self.params = { @@ -328,6 +394,7 @@ def __init__(self, hamiltonian): } self._jaxPotential = None self.types = [] + self.name = "QqTtDamping" def registerAtomType(self, atom): self.types.append(atom["type"]) @@ -352,8 +419,7 @@ 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 @@ -365,13 +431,13 @@ 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) @@ -387,17 +453,19 @@ def renderXML(self): # generate xml force field file pass + # register all parsers app.forcefield.parsers["QqTtDampingForce"] = QqTtDampingGenerator.parseElement 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) x = br - (2*br2 + 3*br) / (br2 + 3*br + 3) - ''' + """ + def __init__(self, hamiltonian): self.ff = hamiltonian self.params = { @@ -408,6 +476,7 @@ def __init__(self, hamiltonian): } self._jaxPotential = None self.types = [] + self.name = "SlaterDamping" def registerAtomType(self, atom): self.types.append(atom["type"]) @@ -433,8 +502,7 @@ 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 @@ -447,22 +515,24 @@ 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 @@ -470,23 +540,25 @@ def renderXML(self): # generate xml force field file pass + app.forcefield.parsers["SlaterDampingForce"] = SlaterDampingGenerator.parseElement class SlaterExGenerator: - ''' + 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 = [] + self.name = "SlaterEx" def registerAtomType(self, atom): self.types.append(atom["type"]) @@ -510,8 +582,7 @@ 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 @@ -523,14 +594,14 @@ 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) @@ -544,6 +615,7 @@ def renderXML(self): # generate xml force field file pass + app.forcefield.parsers["SlaterExForce"] = SlaterExGenerator.parseElement @@ -552,15 +624,20 @@ 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 @@ -613,8 +690,10 @@ def __init__(self, hamiltonian): self._jaxPotential = None self.types = [] self.ethresh = 5e-4 + self.step_pol = None self.lpol = False self.ref_dip = "" + self.name = "ADMPPme" def registerAtomType(self, atom: dict): @@ -633,33 +712,33 @@ def registerAtomType(self, atom: dict): @staticmethod def parseElement(element, hamiltonian): - """ parse admp related parameters in XML file - - example: - - - - - - - - - - - - - - + r"""parse admp related parameters in XML file + + example: + + + + + + + + + + + + + + """ generator = ADMPPmeGenerator(hamiltonian) @@ -702,6 +781,7 @@ 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: @@ -998,6 +1078,8 @@ 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 +1090,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): self.ethresh, self.lmax, self.lpol, - lpme=self.lpme + self.lpme, + self.step_pol ) self.pme_force = pme_force @@ -1043,7 +1126,52 @@ 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 @@ -1056,6 +1184,7 @@ def __init__(self, hamiltonian): self._jaxPotential = None self.types = [] self.typetexts = [] + self.name = "HarmonicBond" def registerBondType(self, bond): typetxt = findAtomTypeTexts(bond, 2) @@ -1068,18 +1197,22 @@ def registerBondType(self, bond): @staticmethod def parseElement(element, hamiltonian): - """parse section in XML file - - example: - - - - - <\HarmonicBondForce> - + r"""parse section in XML file + + example: + + + + + <\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) @@ -1135,12 +1268,11 @@ 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 @@ -1151,6 +1283,7 @@ 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) @@ -1160,19 +1293,19 @@ def registerAngleType(self, angle): @staticmethod def parseElement(element, hamiltonian): - """ parse section in XML file + r"""parse section in XML file - example: - - - - <\HarmonicAngleForce> + example: + + + + <\HarmonicAngleForce> """ 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): @@ -1181,13 +1314,14 @@ 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] @@ -1200,17 +1334,23 @@ 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): @@ -1226,7 +1366,19 @@ 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 @@ -1408,6 +1560,9 @@ def __init__(self, hamiltonian): self.proper = [] self.improper = [] self.propersForAtomType = defaultdict(set) + self.n_proper = 0 + self.n_improper = 0 + self.name = "PeriodicTorsion" def registerProperTorsion(self, parameters): torsion = _parseTorsion(self.ff, parameters) @@ -1433,14 +1588,14 @@ 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)] @@ -1775,8 +1930,61 @@ 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[ @@ -1793,7 +2001,6 @@ 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": [], @@ -1806,9 +2013,8 @@ def __init__(self, hamiltionian, coulomb14scale, lj14scale): } self.types = [] self.useAttributeFromResidue = [] + self.name = "Nonbond" - # pre-configure constants - self.ethresh = 5e-4 def registerAtom(self, atom): # use types in nb cards or resname+atomname in residue cards @@ -1822,9 +2028,9 @@ def registerAtom(self, atom): @staticmethod def parseElement(element, ff): """parse section in XML file - + example: - + @@ -1833,8 +2039,6 @@ def parseElement(element, ff): """ existing = [f for f in ff._forces if isinstance(f, NonbondJaxGenerator)] - # TODO: useDispersionCorrection - if len(existing) == 0: generator = NonbondJaxGenerator( ff, @@ -1846,16 +2050,10 @@ 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 ( - # generator.useDispersionCorrection is not None - # and useDispersionCorrection is not None - # and generator.useDispersionCorrection != useDispersionCorrection - # ): - # raise ValueError('Found multiple NonbondedForce tags with different useDispersionCorrection settings.') + 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") ] @@ -1865,8 +2063,14 @@ def parseElement(element, ff): for atom in element.findall("Atom"): generator.registerAtom(atom.attrib) - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): + 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): methodMap = { app.NoCutoff: "NoCutoff", app.CutoffPeriodic: "CutoffPeriodic", @@ -1879,10 +2083,6 @@ 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]) @@ -1892,7 +2092,6 @@ 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]: @@ -1914,7 +2113,7 @@ 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: @@ -1940,9 +2139,8 @@ 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) @@ -1962,54 +2160,252 @@ 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, - ) + + # 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) + + # 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", False) + 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 + + 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, + 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, kappa, (K1, K2, K3)) else: - coulforce = CoulombPMEForce(box, r_cut, self.ethresh, colv_map) + assert nonbondedMethod is app.PME, "Only PME is supported in free energy calculations" + 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) + # 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) - return ljE + coulE + ljE = ljenergy( + positions, + box, + pairs, + params["epsilon"], + params["sigma"], + params["epsfix"], + params["sigfix"], + mscales_lj + ) + coulE = coulenergy( + positions, + box, + pairs, + params["charge"], + mscales_coul + ) - self._jaxPotential = potential_fn + if useDispersionCorrection: + ljDispEnergy = ljDispEnergyFn( + box, + params['epsilon'], + params['sigma'], + params['epsfix'], + params['sigfix'] + ) + + 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 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 @@ -2028,13 +2424,13 @@ 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 @@ -2042,7 +2438,8 @@ 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] @@ -2063,29 +2460,24 @@ 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) + 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 diff --git a/dmff/classical/fep.py b/dmff/classical/fep.py new file mode 100644 index 000000000..6f8e39b8e --- /dev/null +++ b/dmff/classical/fep.py @@ -0,0 +1,368 @@ +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.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 + + +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 + 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) + + 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)) + + 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)) + ) + + ene_recip = (1 - lambda_) * ene_couple_recip + lambda_ * (ene_decoup_recip + ene_corr_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 + + + + + + diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index 7051c3903..83a62d366 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, Tuple + import jax.numpy as jnp -from dmff.admp.pme import energy_pme, setup_ewald_parameters +import numpy as np + +from dmff.utils import pair_buffer_scales, regularize_pairs +from dmff.admp.pme import energy_pme 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 @@ -20,15 +22,15 @@ 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 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 @@ -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 @@ -51,14 +54,17 @@ 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): + + pairs = regularize_pairs(pairs) + mask = pair_buffer_scales(pairs) + map_prm = self.map_prm eps_m1 = jnp.repeat(epsilon.reshape((-1, 1)), epsilon.shape[0], axis=1) eps_m2 = eps_m1.T @@ -74,11 +80,10 @@ 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]] - 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] @@ -86,11 +91,50 @@ 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 +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} @@ -110,12 +154,16 @@ 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 +172,7 @@ 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 @@ -169,6 +217,9 @@ 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] @@ -183,37 +234,64 @@ 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 class CoulombPMEForce: - def __init__(self, box, rc, ethresh, covalent_map): - - self.kappa, self.K1, self.K2, self.K3 = setup_ewald_parameters(rc, ethresh, box) - self.covalent_map = covalent_map - self.refresh_calculator() + def __init__( + self, + r_cut: float, + map_prm: Iterable[int], + 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.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, Q, mScales): + + def get_energy(positions, box, pairs, charges, mscales): + + 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, + ) + + atomCharges = charges[self.map_prm[np.arange(positions.shape[0])]] + atomChargesT = jnp.reshape(atomCharges, (-1, 1)) return energy_pme( - positions, - box, + positions * 10, + box * 10, pairs, - Q, + atomChargesT, None, None, None, - mScales, + mscales, None, None, - self.covalent_map, + self.cov_mat, None, - self.pme_recip, - self.kappa, + pme_recip_fn, + self.kappa / 10, self.K1, self.K2, self.K3, @@ -222,80 +300,3 @@ def get_energy(positions, box, pairs, Q, mScales): ) 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) 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): diff --git a/dmff/common/__init__.py b/dmff/common/__init__.py new file mode 100644 index 000000000..e69de29bb 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 diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py new file mode 100644 index 000000000..16de9715f --- /dev/null +++ b/dmff/common/nblist.py @@ -0,0 +1,101 @@ +import jax.numpy as jnp +from jax_md import space, partition +from dmff.utils import jit_condition +from dmff.utils import regularize_pairs + + +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) + 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. + + Args: + positions (jnp.ndarray): particle positions + + Returns: + jax_md.partition.NeighborList + """ + 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): + """ 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 + """ + jit_deco = jit_condition() + jit_deco(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) diff --git a/dmff/settings.py b/dmff/settings.py index c7965bc2d..aa89677f5 100644 --- a/dmff/settings.py +++ b/dmff/settings.py @@ -4,6 +4,9 @@ DO_JIT = True +DEBUG = False + if PRECISION == 'double': config.update("jax_enable_x64", True) +__all__ = ['PRECISION', 'DO_JIT', 'DEBUG'] 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/dmff/utils.py b/dmff/utils.py index 1d5d9ac0d..be00d9c64 100644 --- a/dmff/utils.py +++ b/dmff/utils.py @@ -1,6 +1,10 @@ -from dmff.settings import DO_JIT -from jax import jit, vmap +from jax import jit, vmap, tree_util import jax.numpy as jnp +from dmff.settings import DO_JIT + + +class DMFFException(BaseException): + pass def jit_condition(*args, **kwargs): def jit_deco(func): @@ -25,6 +29,21 @@ 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)) + ) + + +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/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/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/arch.md b/docs/dev_guide/arch.md index 0204000df..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, @@ -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. @@ -178,7 +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 @@ -290,9 +291,42 @@ class HarmonicBondJaxGenerator: app.forcefield.parsers["HarmonicBondForce"] = HarmonicBondJaxGenerator.parseElement ``` -## How Backend Works + 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` -### Force Class +``` + + + + +``` + + 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 +``` + + +## 2.2 Backend + +### 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, @@ -302,7 +336,6 @@ 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 +345,17 @@ 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 +374,7 @@ 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 +388,11 @@ 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/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/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/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/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/license.md b/docs/license.md new file mode 100644 index 000000000..612ce9cde --- /dev/null +++ b/docs/license.md @@ -0,0 +1,3 @@ +# Lisense + +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/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 7932b5e76..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{ @@ -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/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/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..7386c6345 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. @@ -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/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 = {} 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..0fa7dedec --- /dev/null +++ b/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb @@ -0,0 +1,384 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "9cccf29a", + "metadata": {}, + "source": [ + "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, + "id": "28b869ac", + "metadata": {}, + "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", + "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": [ + "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": "2dad4351", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "dict_keys(['mScales', 'pScales', 'dScales', 'Q_local', 'pol', 'tholes'])\n" + ] + } + ], + "source": [ + "disp_generator, pme_generator = H.getGenerators()\n", + "print(pme_generator.params.keys())" + ] + }, + { + "cell_type": "markdown", + "id": "0ea2ec1a", + "metadata": {}, + "source": [ + "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": 11, + "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", + "5\n" + ] + } + ], + "source": [ + "potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_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": 4, + "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": 5, + "id": "bae85400", + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + ".admp_calculator at 0x7f59d034e830>\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": 6, + "id": "8680d936", + "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": "94c4f89e", + "metadata": {}, + "source": [ + "Consturct neighbor list " + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "bb2af638", + "metadata": {}, + "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": [ + "import dmff.common.nblist as nblist\n", + "nbl = nblist.NeighborList(box, rc)\n", + "pairs = nbl.allocate(positions).idx.T\n", + "print(pairs)" + ] + }, + { + "cell_type": "markdown", + "id": "698c029e", + "metadata": {}, + "source": [ + "Call the potential function" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "f74f9f6c", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "-41.352478\n" + ] + } + ], + "source": [ + "E = potential_fn(positions, box, pairs)\n", + "print(E)" + ] + }, + { + "cell_type": "markdown", + "id": "6e59f678", + "metadata": {}, + "source": [ + "You can use the auto differentiation function in jax to compute force:" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "131a8f3b", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[[ 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.jit(jax.grad(potential_fn, argnums=(0)))\n", + "F = force_fn(positions, box, pairs)\n", + "print(F)" + ] + }, + { + "cell_type": "code", + "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": [] + } + ], + "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": "3.7.7" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/fluctuated_leading_term_waterff/forcefield.xml b/examples/fluctuated_leading_term_waterff/forcefield.xml new file mode 100644 index 000000000..68daec262 --- /dev/null +++ b/examples/fluctuated_leading_term_waterff/forcefield.xml @@ -0,0 +1,40 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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 new file mode 100755 index 000000000..b3c93423a --- /dev/null +++ b/examples/fluctuated_leading_term_waterff/run.py @@ -0,0 +1,103 @@ +#!/usr/bin/env python +import sys +import jax.numpy as jnp +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 +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 +) + +@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 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 + return jit(value_and_grad(admp_calculator,argnums=(0))) + +if __name__ == '__main__': + + H = Hamiltonian('forcefield.xml') + app.Topology.loadBondDefinitions("residues.xml") + pdb = app.PDBFile("water_dimer.pdb") + rc = 4 + + # 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() + 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 + + + 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') + print('# Tot force :') + print('#', tot_force) 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 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 2165b24c7..f87c887b5 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 @@ -18,9 +18,9 @@ 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) + 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/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) 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 --0.23534929209503003 -0.23534929209503003 -0.23206528 -0.012789438950227001 0.012789438950227001 0.010825394 -0.019110140276277998 0.019110140276277998 0.019062975 --0.025571103212333 -0.025571103212333 -0.025169699 -0.0038912917092649 0.0038912917092649 0.0036355734 -0.0027502961344909004 0.0027502961344909004 0.0029239606 --0.039930683146223 -0.039930683146223 -0.039245363 --0.011772708128093 -0.011772708128093 -0.011895806 --0.18055015350081 -0.18055015350081 -0.17865275 --0.14116032716919 -0.14116032716919 -0.13965443 -0.013380465544961 0.013380465544961 0.012963153 --0.022291931711938 -0.022291931711938 -0.022017496 --0.049135619384349 -0.049135619384349 -0.048808325 -0.033147020604922 0.033147020604922 0.03267181 --0.057379385092799995 -0.057379385092799995 -0.05671406 --0.010642150200058001 -0.010642150200058001 -0.010445449 -0.00044675036644025 0.00044675036644025 0.00036816113 -0.13448600903261002 0.13448600903261002 0.13420776 -0.041535175180148 0.041535175180148 0.041362252 -0.14014931992827 0.14014931992827 0.13858022 -0.015842579627271 0.015842579627271 0.015857423 -0.018348349457219 0.018348349457219 0.018304711 -0.017257160287657 0.017257160287657 0.017093789 -0.019069918272081002 0.019069918272081002 0.019077824 --0.029597253122693002 -0.029597253122693002 -0.029069578 -0.07545271531561 0.07545271531561 0.07473173 -0.10450065989043 0.10450065989043 0.10396775 --0.050557907146780996 -0.050557907146780996 -0.05082265 -0.17281068766802998 0.17281068766802998 0.17147443 -0.024294176179679 0.024294176179679 0.024318065 --0.027736725816797998 -0.027736725816797998 -0.027793787 -0.011477763491946 0.011477763491946 0.011410791 -0.026514355556429 0.026514355556429 0.02634067 -0.023168653187227998 0.023168653187227998 0.022797918 -0.07399742918737501 0.07399742918737501 0.07316621 -0.16545654385633002 0.16545654385633002 0.16383272 --0.14243292598184 -0.14243292598184 -0.14171922 -0.026806476031277 0.026806476031277 0.026020395 -0.020647560632836 0.020647560632836 0.020572508 --0.036669823712987 -0.036669823712987 -0.036515027 -0.023818313981368997 0.023818313981368997 0.023565691 -0.038750721117235 0.038750721117235 0.038243107 --0.034459349385173 -0.034459349385173 -0.03425801 --0.031640238852814 -0.031640238852814 -0.031435195 --0.08101668733053201 -0.08101668733053201 -0.07949344 --0.12498609261315999 -0.12498609261315999 -0.12484926 --0.17442366964267 -0.17442366964267 -0.172183 --0.0095467676220221 -0.0095467676220221 -0.009407298 --0.024232198811404003 -0.024232198811404003 -0.024223518 --0.02465690731279 -0.02465690731279 -0.024501303 --0.017202976491618 -0.017202976491618 -0.016803758 -0.0027674070060447 0.0027674070060447 0.0023134963 --0.089946429467399 -0.089946429467399 -0.08869649 -0.1544784631308 0.1544784631308 0.15343311 -0.038076105152813004 0.038076105152813004 0.037589964 -0.045564575959927 0.045564575959927 0.0453921 -0.043315874085374 0.043315874085374 0.042856183 -0.024165409375991 0.024165409375991 0.023840467 -0.0055652030491154005 0.0055652030491154005 0.005552703 -0.031646795079469 0.031646795079469 0.03150565 --0.017500220876632 -0.017500220876632 -0.017549457 -0.012336852438723999 0.012336852438723999 0.012282617 -0.019058616340944 0.019058616340944 0.01912484 --0.17816074947291 -0.17816074947291 -0.17675124 --0.04128446746941 -0.04128446746941 -0.040895574 -0.017791930917692 0.017791930917692 0.017537724 --0.041325103968841 -0.041325103968841 -0.0409782 --0.041209049010326 -0.041209049010326 -0.040869236 -0.013165869483449999 0.013165869483449999 0.013183546 --0.062501112970804 -0.062501112970804 -0.062149186 -0.016283553464663002 0.016283553464663002 0.016177114 -0.23948901765392 0.23948901765392 0.23594491 -0.0090491327804984 0.0090491327804984 0.009183429 --0.11721354916622001 -0.11721354916622001 -0.11660386 -0.028199525855575003 0.028199525855575003 0.027744023 -0.0093216319538604 0.0093216319538604 0.009259172 --0.034226310171399 -0.034226310171399 -0.034099117 -0.07902020082536199 0.07902020082536199 0.07772227 --0.004301576431228 -0.004301576431228 -0.0041458076 --0.0064501444751250995 -0.0064501444751250995 -0.006616786 --0.12268488829566 -0.12268488829566 -0.121656775 --0.036084406357555 -0.036084406357555 -0.03596747 --0.1899813370813 -0.1899813370813 -0.1888457 --0.051446410407303 -0.051446410407303 -0.05105478 --0.0083654317450568 -0.0083654317450568 -0.008322895 --0.031382696957832995 -0.031382696957832995 -0.03126927 --0.004886150382209901 -0.004886150382209901 -0.00486316 -0.0061651276051586995 0.0061651276051586995 0.0060677747 --0.052235180346342 -0.052235180346342 -0.0520249 -0.14532267485065 0.14532267485065 0.14396834 -0.11269861462670999 0.11269861462670999 0.11157353 --0.14313599945326 -0.14313599945326 -0.14038195 -0.033585010793659 0.033585010793659 0.03328624 -0.0023640669127653 0.0023640669127653 0.002401663 --0.018878533580572 -0.018878533580572 -0.018626975 -0.040312481703778 0.040312481703778 0.03987633 -0.052947200521496 0.052947200521496 0.052190654 --0.0063453448677246995 -0.0063453448677246995 -0.006008791 -0.090840941430892 0.090840941430892 0.08957531 -0.017734448166796 0.017734448166796 0.017069642 -0.20324413012818998 0.20324413012818998 0.20126128 -0.026647585495887003 0.026647585495887003 0.026345354 -0.031585775628743 0.031585775628743 0.031215465 -0.056673010935467005 0.056673010935467005 0.05609705 -0.015461127772528999 0.015461127772528999 0.01543122 --0.025780121099175 -0.025780121099175 -0.025666984 -0.043751891341974006 0.043751891341974006 0.04335909 -0.038374522510795 0.038374522510795 0.03751664 --0.21068760523486998 -0.21068760523486998 -0.2084726 --0.12156478404196 -0.12156478404196 -0.121490575 -0.017891239150928 0.017891239150928 0.017725892 --0.050217494111157 -0.050217494111157 -0.04984012 -0.005617489504616701 0.005617489504616701 0.005332636 -0.0086691627939296 0.0086691627939296 0.008404438 --0.040995646754923995 -0.040995646754923995 -0.040711384 --0.037450976422987 -0.037450976422987 -0.03740656 --0.11484572865085 -0.11484572865085 -0.11331509 --0.19369759369488998 -0.19369759369488998 -0.19152574 --0.0021592385612911 -0.0021592385612911 -0.0019421495 --0.0039983819997141 -0.0039983819997141 -0.003995606 --0.045218177534036993 -0.045218177534036993 -0.044759773 --0.013501926780456999 -0.013501926780456999 -0.013506487 --0.052071050265186 -0.052071050265186 -0.05147195 --0.039943236635851004 -0.039943236635851004 -0.039443024 -0.023195616937367 0.023195616937367 0.02294284 --0.0014350914167288 -0.0014350914167288 -0.0016104812 -0.0060960398025876 0.0060960398025876 0.005842048 -0.22532375134500002 0.22532375134500002 0.22333759 -0.053660687316523 0.053660687316523 0.053207327 --0.007129262973557799 -0.007129262973557799 -0.0070272367 -0.058091288853128 0.058091288853128 0.057469316 --0.021194647822906997 -0.021194647822906997 -0.021064105 -6.3563358080561e-05 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-0.056549953316868996 -0.056664158 +0.09477525172988599 0.09477525172988599 0.094912305 +-0.13285597343507 -0.13285597343507 -0.13266492 +-0.016408591040798 -0.016408591040798 -0.01641656 +0.025820256998641003 0.025820256998641003 0.02579925 +-0.011732492629823 -0.011732492629823 -0.011729635 +-0.012364659963145001 -0.012364659963145001 -0.012367904 +0.0017304457744827999 0.0017304457744827999 0.0017208045 +-0.08004641648365601 -0.08004641648365601 -0.07998892 +0.11372509263713 0.11372509263713 0.11384508 +0.10941948078356001 0.10941948078356001 0.10915513 +-0.025419369616535 -0.025419369616535 -0.025540732 +0.032362718514123 0.032362718514123 0.032356687 +0.0065668013003698 0.0065668013003698 0.0065633724 +0.009632748100431101 0.009632748100431101 0.009592974 +0.023864435998062 0.023864435998062 0.023883719 +0.020326926237621 0.020326926237621 0.020288777 +-0.050274321167368 -0.050274321167368 -0.050287653 diff --git a/examples/water_fullpol/run.py b/examples/water_fullpol/run.py index d5911b9b5..61a2083d9 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) @@ -37,7 +36,7 @@ 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 diff --git a/mkdocs.yml b/mkdocs.yml index 6833919a7..8a751b209 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -1,24 +1,29 @@ site_name: DMFF +nav: nav: - Home: index.md - 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 - - About: about.md + + - API: refs/ + + - About: + - License: license.md theme: readthedocs @@ -26,7 +31,17 @@ markdown_extensions: - pymdownx.arithmatex: generic: true +plugins: +- search +- gen-files: + scripts: + - docs/gen_ref_pages.py +- literate-nav: + nav_file: SUMMARY.md +- mkdocstrings: + + 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 diff --git a/requirements.txt b/requirements.txt index e69de29bb..8880e4154 100644 --- a/requirements.txt +++ b/requirements.txt @@ -0,0 +1,10 @@ +numpy>=1.18 +jax>=0.3.7 +jax-md>=0.1.28 +mkdocs>=1.3.0 +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 +pygments>=2.12 \ No newline at end of file diff --git a/tests/data/admp.xml b/tests/data/admp.xml new file mode 100644 index 000000000..53e25cb14 --- /dev/null +++ b/tests/data/admp.xml @@ -0,0 +1,42 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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/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/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_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 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 98% rename from tests/test_sptial.py rename to tests/test_admp/test_sptial.py index 055f179ae..f0a3e93e9 100644 --- a/tests/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_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_classical.py b/tests/test_classical.py deleted file mode 100644 index 81eea0c00..000000000 --- a/tests/test_classical.py +++ /dev/null @@ -1,208 +0,0 @@ -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 dmff.api as api -import pytest - -from dmff.classical.inter import LennardJonesForce - - -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): - pdb = app.PDBFile(pdb) - h = Hamiltonian(prm) - 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 = 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) - - @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) - ]) - 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 = 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) - - @pytest.mark.parametrize( - "pdb, prm, value", - [("data/lj2.pdb", "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, - 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 = 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) - npt.assert_almost_equal(energy, value, decimal=3) - - @pytest.mark.parametrize( - "pdb, prm, value", - [("data/lj3.pdb", "data/lj3.xml", -2.001220464706421)]) - def test_lj_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 = 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] - energy = 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)]) - 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 = 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) - - @pytest.mark.parametrize( - "pdb, prm, value", - [("data/lj3.pdb", "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 = 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) - - @pytest.mark.parametrize( - "pdb, prm, value", - [("data/lj3.pdb", "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 = 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) - - @pytest.mark.parametrize( - "pdb, prm, value", - [("data/lig.pdb", "data/lig-prm-single-lj.xml", 22.77804946899414)]) - def test_gaff2_lj_force(self, pdb, prm, value): - app.Topology.loadBondDefinitions("data/lig-top.xml") - pdb = app.PDBFile(pdb) - h = Hamiltonian(prm) - 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(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) - ljE = h._potentials[0] - energy = 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"], [ - 174.16702270507812, 99.81585693359375, 99.0631103515625, - 22.778038024902344 - ]), - #("data/lig.pdb", ["data/gaff-2.11.xml", "data/lig-prm.xml"], []), - ]) - def test_gaff2_force(self, pdb, prm, values): - app.Topology.loadBondDefinitions("data/lig-top.xml") - pdb = app.PDBFile(pdb) - h = Hamiltonian(*prm) - 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([[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): - energy = energy(pos, box, pairs, h.getGenerators()[ne].params) - npt.assert_almost_equal(energy, values[ne], decimal=3) \ No newline at end of file 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_coul.py b/tests/test_classical/test_coul.py new file mode 100644 index 000000000..16da41ac3 --- /dev/null +++ b/tests/test_classical/test_coul.py @@ -0,0 +1,124 @@ +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 import Hamiltonian, NeighborList + + +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) + + @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) 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 diff --git a/tests/test_classical/test_gaff2.py b/tests/test_classical/test_gaff2.py new file mode 100644 index 000000000..8916f5488 --- /dev/null +++ b/tests/test_classical/test_gaff2.py @@ -0,0 +1,109 @@ +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) + + @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 diff --git a/tests/test_classical/test_lj.py b/tests/test_classical/test_lj.py new file mode 100644 index 000000000..b540ab248 --- /dev/null +++ b/tests/test_classical/test_lj.py @@ -0,0 +1,80 @@ +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 +import pytest +from dmff import NeighborList + + +class TestVdW: + + @pytest.mark.parametrize( + "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, + nonbondedMethod=app.NoCutoff, + constraints=None, + removeCMMotion=False) + 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 + 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, value", + [("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) + 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) + 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) + + def test_lj_params_check(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) + + 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_common/test_nblist.py b/tests/test_common/test_nblist.py new file mode 100644 index 000000000..d5f709103 --- /dev/null +++ b/tests/test_common/test_nblist.py @@ -0,0 +1,54 @@ +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, ) 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