diff --git a/.gitignore b/.gitignore
index 7df232a6f..538ef973f 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,3 +1,10 @@
+
+# temporary
+err
+out
+sub.sh
+*.npy
+
 ### C++ ###
 # Prerequisites
 *.d
@@ -463,7 +470,6 @@ StyleCopReport.xml
 *.ilk
 *.meta
 *.iobj
-*.pdb
 *.ipdb
 *.pgc
 *.pgd
@@ -769,3 +775,4 @@ FodyWeavers.xsd
 
 ### VisualStudio Patch ###
 # Additional files built by Visual Studio
+.vscode/**
\ No newline at end of file
diff --git a/README.md b/README.md
index 09ce92a12..5406747fb 100644
--- a/README.md
+++ b/README.md
@@ -1,2 +1,27 @@
 # DMFF
-Differentiable Molecular Force Field
+
+**DMFF** (**D**ifferentiable **M**olecular **F**orce **F**ield) is a Jax-based python package that provides a full differentiable implementation of molecular force field models. This project aims to establish an extensible codebase to minimize the efforts in force field parameterization, and to ease the force and virial tensor evaluations for advanced complicated potentials (e.g., polarizable models with geometry-dependent atomic parameters). Currently, this project mainly focuses on the molecular systems such as: water, biological macromolecules (peptides, proteins, nucleic acids), organic polymers, and small organic molecules (organic electrolyte, drug-like molecules) etc. We support both the conventional point charge models (OPLS and AMBER like) and multipolar polarizable models (AMOEBA and MPID like). The entire project is backed by the XLA technique in JAX, thus can be "jitted" and run in GPU devices much more efficiently compared to normal python codes.
+
+The behavior of organic molecular systems (e.g., protein folding, polymer structure, etc.) is often determined by a complex effect of many different types of interactions. The existing organic molecular force fields are mainly empirically fitted and their performance relies heavily on error cancellation. Therefore, the transferability and the prediction power of these force fields are insufficient. For new molecules, the parameter fitting process requires essential manual intervention and can be quite cumbersome. In order to automate the parametrization process and increase the robustness of the model, it is necessary to apply modern AI techniques in conventional force field development. This project serves for this purpose by utilizing the automatic differentiable programming technique to develop a codebase, which allows a more convenient incorporation of modern AI optimization techniques. It also helps the realization of many exciting functions including (but not limited to): hybrid machine learning/force field models and parameter optimization based on trajectory.
+
+## User Guide
+
++ [1. Introduction](user_guide/introduction.md)
++ [2. Installation](user_guide/installation.md)
++ [3. Compute energy and forces](user_guide/compute.md)
++ [4. Compute gradients with auto differentiable framework](user_guide/auto_diff.md)
++ [5. Theories](user_guide/theory.md)
++ [6. Introduction to force field xml files](user_guide/xml_spec.md)
+
+## Developer Guide
++ [1. Introduction](dev_guide/introduction.md)
++ [2. Architecture](dev_guide/arch.md)
++ [3. Convention](dev_guide/convention.md)
+
+## Modules
++ [1. ADMP](modules/admp.md)
+
+
+## Support and Contribution
+
+Please visit our repository on [GitHub](https://github.com/deepmodeling/DMFF) for the library source code. Any issues or bugs may be reported at our issue tracker. All contributions to DMFF are welcomed via pull requests!
diff --git a/dmff/admp/disp_pme.py b/dmff/admp/disp_pme.py
index 3df7d11d6..11c30eab0 100755
--- a/dmff/admp/disp_pme.py
+++ b/dmff/admp/disp_pme.py
@@ -1,6 +1,6 @@
 import jax.numpy as jnp
 from jax import vmap, value_and_grad
-from dmff.utils import jit_condition
+from dmff.utils import jit_condition, regularize_pairs, pair_buffer_scales
 from dmff.admp.spatial import pbc_shift
 from dmff.admp.pme import setup_ewald_parameters
 from dmff.admp.recip import generate_pme_recip, Ck_6, Ck_8, Ck_10
@@ -14,17 +14,24 @@ class ADMPDispPmeForce:
     The so called "environment paramters" means parameters that do not need to be differentiable
     '''
 
-    def __init__(self, box, covalent_map, rc, ethresh, pmax):
+    def __init__(self, box, covalent_map, rc, ethresh, pmax, lpme=True):
         self.covalent_map = covalent_map
         self.rc = rc
         self.ethresh = ethresh
         self.pmax = pmax
         # Need a different function for dispersion ??? Need tests
-        kappa, K1, K2, K3 = setup_ewald_parameters(rc, ethresh, box)
-        self.kappa = kappa
-        self.K1 = K1
-        self.K2 = K2
-        self.K3 = K3
+        self.lpme = lpme
+        if lpme:
+            kappa, K1, K2, K3 = setup_ewald_parameters(rc, ethresh, box)
+            self.kappa = kappa
+            self.K1 = K1
+            self.K2 = K2
+            self.K3 = K3
+        else:
+            self.kappa = 0.0
+            self.K1 = 0
+            self.K2 = 0
+            self.K3 = 0
         self.pme_order = 6
         # setup calculators
         self.refresh_calculators()
@@ -36,7 +43,7 @@ def get_energy(positions, box, pairs, c_list, mScales):
             return energy_disp_pme(positions, box, pairs, 
                                   c_list, mScales, self.covalent_map,
                                   self.kappa, self.K1, self.K2, self.K3, self.pmax,
-                                  self.d6_recip, self.d8_recip, self.d10_recip)
+                                  self.d6_recip, self.d8_recip, self.d10_recip, lpme=self.lpme)
         return get_energy
 
     
@@ -70,7 +77,7 @@ def refresh_calculators(self):
 def energy_disp_pme(positions, box, pairs,
         c_list, mScales, covalent_map,
         kappa, K1, K2, K3, pmax, 
-        recip_fn6, recip_fn8, recip_fn10):
+        recip_fn6, recip_fn8, recip_fn10, lpme=True):
     '''
     Top level wrapper for dispersion pme
 
@@ -95,22 +102,29 @@ def energy_disp_pme(positions, box, pairs,
             int: max K for reciprocal calculations
         pmax:
             int array: maximal exponents (p) to compute, e.g., (6, 8, 10)
+        lpme:
+            bool: whether do pme or not, useful when doing cluster calculations
 
     Output:
         energy: total dispersion pme energy
     '''
 
-    ene_real = disp_pme_real(positions, box, pairs, c_list, mScales, covalent_map, kappa, pmax)
+    if lpme is False:
+        kappa = 0
 
-    ene_recip = recip_fn6(positions, box, c_list[:, 0, jnp.newaxis])
-    if pmax >= 8:
-        ene_recip += recip_fn8(positions, box, c_list[:, 1, jnp.newaxis])
-    if pmax >= 10:
-        ene_recip += recip_fn10(positions, box, c_list[:, 2, jnp.newaxis])
+    ene_real = disp_pme_real(positions, box, pairs, c_list, mScales, covalent_map, kappa, pmax)
 
-    ene_self = disp_pme_self(c_list, kappa, pmax)
+    if lpme:
+        ene_recip = recip_fn6(positions, box, c_list[:, 0, jnp.newaxis])
+        if pmax >= 8:
+            ene_recip += recip_fn8(positions, box, c_list[:, 1, jnp.newaxis])
+        if pmax >= 10:
+            ene_recip += recip_fn10(positions, box, c_list[:, 2, jnp.newaxis])
+        ene_self = disp_pme_self(c_list, kappa, pmax)
+        return ene_real + ene_recip + ene_self
 
-    return ene_real + ene_recip + ene_self
+    else:
+        return ene_real
 
 
 def disp_pme_real(positions, box, pairs, 
@@ -144,24 +158,26 @@ def disp_pme_real(positions, box, pairs,
     '''
 
     # expand pairwise parameters
-    pairs = pairs[pairs[:, 0] < pairs[:, 1]]
+    # pairs = pairs[pairs[:, 0] < pairs[:, 1]]
+    pairs = regularize_pairs(pairs)
 
     box_inv = jnp.linalg.inv(box)
 
     ri = distribute_v3(positions, pairs[:, 0])
     rj = distribute_v3(positions, pairs[:, 1])
-    # ri = positions[pairs[:, 0]]
-    # rj = positions[pairs[:, 1]]
     nbonds = covalent_map[pairs[:, 0], pairs[:, 1]]
     mscales = distribute_scalar(mScales, nbonds-1)
-    # mscales = mScales[nbonds-1]
+
+    buffer_scales = pair_buffer_scales(pairs)
+    mscales = mscales * buffer_scales
 
     ci = distribute_dispcoeff(c_list, pairs[:, 0])
     cj = distribute_dispcoeff(c_list, pairs[:, 1])
-    # ci = c_list[pairs[:, 0], :]
-    # cj = c_list[pairs[:, 1], :]
 
-    ene_real = jnp.sum(disp_pme_real_kernel(ri, rj, ci, cj, box, box_inv, mscales, kappa, pmax))
+    ene_real = jnp.sum(
+            disp_pme_real_kernel(ri, rj, ci, cj, box, box_inv, mscales, kappa, pmax)
+            * buffer_scales
+            )
 
     return jnp.sum(ene_real)
 
@@ -193,6 +209,7 @@ def disp_pme_real_kernel(ri, rj, ci, cj, box, box_inv, mscales, kappa, pmax):
     dr = ri - rj
     dr = pbc_shift(dr, box, box_inv)
     dr2 = jnp.dot(dr, dr)
+
     x2 = kappa * kappa * dr2
     g = g_p(x2, pmax)
     dr6 = dr2 * dr2 * dr2
@@ -269,85 +286,3 @@ def disp_pme_self(c_list, kappa, pmax):
     return E
 
 
-# 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))
-#     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
-#     c_list = jnp.array(c_list.T)
-
-
-#     # Finish data preparation
-#     # -------------------------------------------------------------------------------------
-#     # pme_order = 6
-#     # d6_recip = generate_pme_recip(Ck_6, kappa, True, pme_order, K1, K2, K3, 0)
-#     # d8_recip = generate_pme_recip(Ck_8, kappa, True, pme_order, K1, K2, K3, 0)
-#     # d10_recip = generate_pme_recip(Ck_10, kappa, True, pme_order, K1, K2, K3, 0)
-#     # disp_pme_recip_fns = [d6_recip, d8_recip, d10_recip]
-#     # energy_force_disp_pme = value_and_grad(energy_disp_pme)
-#     # e, f = energy_force_disp_pme(positions, box, pairs, c_list, mScales, covalent_map, kappa, K1, K2, K3, pmax, *disp_pme_recip_fns)
-#     # print('ok')
-#     # e, f = energy_force_disp_pme(positions, box, pairs, c_list, mScales, covalent_map, kappa, K1, K2, K3, pmax, *disp_pme_recip_fns)
-#     # print(e)
-
-#     disp_pme_force = ADMPDispPmeForce(box, covalent_map, rc, ethresh, pmax)
-#     disp_pme_force.update_env('kappa', 0.657065221219616)
-
-#     print(c_list[:4])
-#     E, F = disp_pme_force.get_forces(positions, box, pairs, c_list, mScales)
-#     print('ok')
-#     E, F = disp_pme_force.get_forces(positions, box, pairs, c_list, mScales)
-#     print(E)
-#     return
-
-
-# # below is the validation code
-# if __name__ == '__main__':
-#     validation(sys.argv[1])
diff --git a/dmff/admp/mbpol_intra.py b/dmff/admp/mbpol_intra.py
new file mode 100755
index 000000000..7b1ffff56
--- /dev/null
+++ b/dmff/admp/mbpol_intra.py
@@ -0,0 +1,529 @@
+
+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
+from dmff.admp.spatial import v_pbc_shift
+from dmff.admp.pme import ADMPPmeForce
+from dmff.admp.parser import *
+from jax import vmap
+import time
+#from admp.multipole import convert_cart2harm
+#from jax_md import partition, space
+
+#const
+f5z = 0.999677885
+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;
+
+c5zA = jnp.array([4.2278462684916e+04, 4.5859382909906e-02, 9.4804986183058e+03,
+       7.5485566680955e+02, 1.9865052511496e+03, 4.3768071560862e+02,
+       1.4466054104131e+03, 1.3591924557890e+02,-1.4299027252645e+03,
+       6.6966329416373e+02, 3.8065088734195e+03,-5.0582552618154e+02,
+      -3.2067534385604e+03, 6.9673382568135e+02, 1.6789085874578e+03,
+      -3.5387509130093e+03,-1.2902326455736e+04,-6.4271125232353e+03,
+      -6.9346876863641e+03,-4.9765266152649e+02,-3.4380943579627e+03,
+       3.9925274973255e+03,-1.2703668547457e+04,-1.5831591056092e+04,
+       2.9431777405339e+04, 2.5071411925779e+04,-4.8518811956397e+04,
+      -1.4430705306580e+04, 2.5844109323395e+04,-2.3371683301770e+03,
+       1.2333872678202e+04, 6.6525207018832e+03,-2.0884209672231e+03,
+      -6.3008463062877e+03, 4.2548148298119e+04, 2.1561445953347e+04,
+      -1.5517277060400e+05, 2.9277086555691e+04, 2.6154026873478e+05,
+      -1.3093666159230e+05,-1.6260425387088e+05, 1.2311652217133e+05,
+      -5.1764697159603e+04, 2.5287599662992e+03, 3.0114701659513e+04,
+      -2.0580084492150e+03, 3.3617940269402e+04, 1.3503379582016e+04,
+      -1.0401149481887e+05,-6.3248258344140e+04, 2.4576697811922e+05,
+       8.9685253338525e+04,-2.3910076031416e+05,-6.5265145723160e+04,
+       8.9184290973880e+04,-8.0850272976101e+03,-3.1054961140464e+04,
+      -1.3684354599285e+04, 9.3754012976495e+03,-7.4676475789329e+04,
+      -1.8122270942076e+05, 2.6987309391410e+05, 4.0582251904706e+05,
+      -4.7103517814752e+05,-3.6115503974010e+05, 3.2284775325099e+05,
+       1.3264691929787e+04, 1.8025253924335e+05,-1.2235925565102e+04,
+      -9.1363898120735e+03,-4.1294242946858e+04,-3.4995730900098e+04,
+       3.1769893347165e+05, 2.8395605362570e+05,-1.0784536354219e+06,
+      -5.9451106980882e+05, 1.5215430060937e+06, 4.5943167339298e+05,
+      -7.9957883936866e+05,-9.2432840622294e+04, 5.5825423140341e+03,
+       3.0673594098716e+03, 8.7439532014842e+04, 1.9113438435651e+05,
+      -3.4306742659939e+05,-3.0711488132651e+05, 6.2118702580693e+05,
+      -1.5805976377422e+04,-4.2038045404190e+05, 3.4847108834282e+05,
+      -1.3486811106770e+04, 3.1256632170871e+04, 5.3344700235019e+03,
+       2.6384242145376e+04, 1.2917121516510e+05,-1.3160848301195e+05,
+      -4.5853998051192e+05, 3.5760105069089e+05, 6.4570143281747e+05,
+      -3.6980075904167e+05,-3.2941029518332e+05,-3.5042507366553e+05,
+       2.1513919629391e+03, 6.3403845616538e+04, 6.2152822008047e+04,
+      -4.8805335375295e+05,-6.3261951398766e+05, 1.8433340786742e+06,
+       1.4650263449690e+06,-2.9204939728308e+06,-1.1011338105757e+06,
+       1.7270664922758e+06, 3.4925947462024e+05,-1.9526251371308e+04,
+      -3.2271030511683e+04,-3.7601575719875e+05, 1.8295007005531e+05,
+       1.5005699079799e+06,-1.2350076538617e+06,-1.8221938812193e+06,
+       1.5438780841786e+06,-3.2729150692367e+03, 1.0546285883943e+04,
+      -4.7118461673723e+04,-1.1458551385925e+05, 2.7704588008958e+05,
+       7.4145816862032e+05,-6.6864945408289e+05,-1.6992324545166e+06,
+       6.7487333473248e+05, 1.4361670430046e+06,-2.0837555267331e+05,
+       4.7678355561019e+05,-1.5194821786066e+04,-1.1987249931134e+05,
+       1.3007675671713e+05, 9.6641544907323e+05,-5.3379849922258e+05,
+      -2.4303858824867e+06, 1.5261649025605e+06, 2.0186755858342e+06,
+      -1.6429544469130e+06,-1.7921520714752e+04, 1.4125624734639e+04,
+      -2.5345006031695e+04, 1.7853375909076e+05,-5.4318156343922e+04,
+      -3.6889685715963e+05, 4.2449670705837e+05, 3.5020329799394e+05,
+       9.3825886484788e+03,-8.0012127425648e+05, 9.8554789856472e+04,
+       4.9210554266522e+05,-6.4038493953446e+05,-2.8398085766046e+06,
+       2.1390360019254e+06, 6.3452935017176e+06,-2.3677386290925e+06,
+      -3.9697874352050e+06,-1.9490691547041e+04, 4.4213579019433e+04,
+       1.6113884156437e+05,-7.1247665213713e+05,-1.1808376404616e+06,
+       3.0815171952564e+06, 1.3519809705593e+06,-3.4457898745450e+06,
+       2.0705775494050e+05,-4.3778169926622e+05, 8.7041260169714e+03,
+       1.8982512628535e+05,-2.9708215504578e+05,-8.8213012222074e+05,
+       8.6031109049755e+05, 1.0968800857081e+06,-1.0114716732602e+06,
+       1.9367263614108e+05, 2.8678295007137e+05,-9.4347729862989e+04,
+       4.4154039394108e+04, 5.3686756196439e+05, 1.7254041770855e+05,
+      -2.5310674462399e+06,-2.0381171865455e+06, 3.3780796258176e+06,
+       7.8836220768478e+05,-1.5307728782887e+05,-3.7573362053757e+05,
+       1.0124501604626e+06, 2.0929686545723e+06,-5.7305706586465e+06,
+      -2.6200352535413e+06, 7.1543745536691e+06,-1.9733601879064e+04,
+       8.5273008477607e+04, 6.1062454495045e+04,-2.2642508675984e+05,
+       2.4581653864150e+05,-9.0376851105383e+05,-4.4367930945690e+05,
+       1.5740351463593e+06, 2.4563041445249e+05,-3.4697646046367e+03,
+      -2.1391370322552e+05, 4.2358948404842e+05, 5.6270081955003e+05,
+      -8.5007851251980e+05,-6.1182429537130e+05, 5.6690751824341e+05,
+      -3.5617502919487e+05,-8.1875263381402e+02,-2.4506258140060e+05,
+       2.5830513731509e+05, 6.0646114465433e+05,-6.9676584616955e+05,
+       5.1937406389690e+05, 1.7261913546007e+05,-1.7405787307472e+04,
+      -3.8301842660567e+05, 5.4227693205154e+05, 2.5442083515211e+06,
+      -1.1837755702370e+06,-1.9381959088092e+06,-4.0642141553575e+05,
+       1.1840693827934e+04,-1.5334500255967e+05, 4.9098619510989e+05,
+       6.1688992640977e+05, 2.2351144690009e+05,-1.8550462739570e+06,
+       9.6815110649918e+03,-8.1526584681055e+04,-8.0810433155289e+04,
+       3.4520506615177e+05, 2.5509863381419e+05,-1.3331224992157e+05,
+      -4.3119301071653e+05,-5.9818343115856e+04, 1.7863692414573e+03,
+       8.9440694919836e+04,-2.5558967650731e+05,-2.2130423988459e+04,
+       4.4973674518316e+05,-2.2094939343618e+05])
+
+cbasis = jnp.array([6.9770019624764e-04,-2.4209870001642e+01, 1.8113927151562e+01,
+       3.5107416275981e+01,-5.4600021126735e+00,-4.8731149608386e+01,
+       3.6007189184766e+01, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+      -7.7178474355102e+01,-3.8460795013977e+01,-4.6622480912340e+01,
+       5.5684951167513e+01, 1.2274939911242e+02,-1.4325154752086e+02,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00,-6.0800589055949e+00,
+       8.6171499453475e+01,-8.4066835441327e+01,-5.8228085624620e+01,
+       2.0237393793875e+02, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       3.3525582670313e+02, 7.0056962392208e+01,-4.5312502936708e+01,
+      -3.0441141194247e+02, 2.8111438108965e+02, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00,-1.2983583774779e+02, 3.9781671212935e+01,
+      -6.6793945229609e+01,-1.9259805675433e+02, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00,-8.2855757669957e+02,-5.7003072730941e+01,
+      -3.5604806670066e+01, 9.6277766002709e+01, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 8.8645622149112e+02,-7.6908409772041e+01,
+       6.8111763314154e+01, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       2.5090493428062e+02,-2.3622141780572e+02, 5.8155647658455e+02,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 2.8919570295095e+03,
+      -1.7871014635921e+02,-1.3515667622500e+02, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00,-3.6965613754734e+03, 2.1148158286617e+02,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00,-1.4795670139431e+03,
+       3.6210798138768e+02, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+      -5.3552886800881e+03, 3.1006384016202e+02, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 1.6241824368764e+03, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 4.3764909606382e+03, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 1.0940849243716e+03, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 3.0743267832931e+03, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00])
+
+ccore = jnp.array([2.4332191647159e-02,-2.9749090113656e+01, 1.8638980892831e+01,
+      -6.1272361746520e+00, 2.1567487597605e+00,-1.5552044084945e+01,
+       8.9752150543954e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+      -3.5693557878741e+02,-3.0398393196894e+00,-6.5936553294576e+00,
+       1.6056619388911e+01, 7.8061422868204e+01,-8.6270891686359e+01,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00,-3.1688002530217e+01,
+       3.7586725583944e+01,-3.2725765966657e+01,-5.6458213299259e+00,
+       2.1502613314595e+01, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       5.2789943583277e+02,-4.2461079404962e+00,-2.4937638543122e+01,
+      -1.1963809321312e+02, 2.0240663228078e+02, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00,-6.2574211352272e+02,-6.9617539465382e+00,
+      -5.9440243471241e+01, 1.4944220180218e+01, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00,-1.2851139918332e+03,-6.5043516710835e+00,
+       4.0410829440249e+01,-6.7162452402027e+01, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 1.0031942127832e+03, 7.6137226541944e+01,
+      -2.7279242226902e+01, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+      -3.3059000871075e+01, 2.4384498749480e+01,-1.4597931874215e+02,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 1.6559579606045e+03,
+       1.5038996611400e+02,-7.3865347730818e+01, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00,-1.9738401290808e+03,-1.4149993809415e+02,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00,-1.2756627454888e+02,
+       4.1487702227579e+01, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+      -1.7406770966429e+03,-9.3812204399266e+01, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00,-1.1890301282216e+03, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 2.3723447727360e+03, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00,-1.0279968223292e+03, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 5.7153838472603e+02, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00])
+
+crest = jnp.array([ 0.0000000000000e+00,-4.7430930170000e+00,-1.4422132560000e+01,
+      -1.8061146510000e+01, 7.5186735000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+      -2.7962099800000e+02, 1.7616414260000e+01,-9.9741392630000e+01,
+       7.1402447000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00,-7.8571336480000e+01,
+       5.2434353250000e+01, 7.7696745000000e+01, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       1.7799123760000e+02, 1.4564532380000e+02, 2.2347226000000e+02,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00,-4.3823284100000e+02,-7.2846553000000e+02,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00,-2.6752313750000e+02, 3.6170310000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00,
+       0.0000000000000e+00, 0.0000000000000e+00])
+
+idx1 = jnp.array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2,
+       2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,
+       2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,
+       3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3,
+       3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,
+       4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4, 4, 4, 4, 4, 4,
+       4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6,
+       6, 6, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5,
+       6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 5, 5,
+       5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7,
+       7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6,
+       6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 9, 9,
+       9, 9, 9, 9, 9])
+
+idx2 = jnp.array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,
+       1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,
+       2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2,
+       2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3,
+       3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,
+       2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3, 3, 3, 3, 3, 3, 3, 3,
+       3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1,
+       1, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3,
+       2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 4, 4,
+       4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2,
+       2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4,
+       4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 1, 1,
+       1, 1, 1, 1, 1])
+    
+idx3 = jnp.array([1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13,14,15, 1, 2, 3, 4, 5,
+       6, 7, 8, 9,10,11,12,13,14, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,
+      12,13, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13, 1, 2, 3, 4, 5,
+       6, 7, 8, 9,10,11,12, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12, 1,
+       2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,
+      11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8,
+       9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9,10, 1, 2, 3, 4, 5, 6, 7, 8,
+       9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9,
+       1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2,
+       3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6,
+       7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3,
+       4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2,
+       3, 4, 5, 6, 7])
+
+matrix1 = np.zeros((245,16))
+matrix2 = np.zeros((245,16))
+matrix3 = np.zeros((245,16))
+for i in range(245):
+    a = int(idx1[i])
+    b = int(idx2[i])
+    c = int(idx3[i])
+    list1 = np.zeros(16)
+    list2 = np.zeros(16)
+    list3 = np.zeros(16)
+    list1[a] = 1
+    list2[b] = 1
+    list3[c] = 1
+    matrix1[i] = list1
+    matrix2[i] = list2
+    matrix3[i] = list3
+    
+c5z = jnp.zeros(245)
+for i in range(245):
+    c5z = c5z.at[i].set(f5z*c5zA[i] + fbasis*cbasis[i]+ fcore*ccore[i] + frest*crest[i])
+deoh = f5z*deohA
+phh1 = f5z*phh1A*jnp.exp(phh2)
+costhe = -0.24780227221366464506
+
+Eh_J = 4.35974434e-18
+Na = 6.02214129e+23
+kcal_J = 4184.0
+c0 = 299792458.0
+h_Js = 6.62606957e-34
+cal2joule = 4.184
+Eh_kcalmol = Eh_J*Na/kcal_J
+Eh_cm1 = 1.0e-2*Eh_J/(c0*h_Js)
+cm1_kcalmol = Eh_kcalmol/Eh_cm1
+
+
+## compute intra 
+def onebodyenergy(positions, box):
+    box_inv = jnp.linalg.inv(box)
+    O = positions[::3]
+    H1 = positions[1::3]
+    H2 = positions[2::3]
+    ROH1 = H1 - O
+    ROH2 = H2 - O
+    RHH = H1 - H2
+    ROH1 = v_pbc_shift(ROH1, box, box_inv)
+    ROH2 = v_pbc_shift(ROH2, box, box_inv)
+    RHH = v_pbc_shift(RHH, box, box_inv)
+    dROH1 = jnp.linalg.norm(ROH1, axis=1) 
+    dROH2 = jnp.linalg.norm(ROH2, axis=1)
+    dRHH = jnp.linalg.norm(RHH, axis=1)
+    costh = jnp.sum(ROH1 * ROH2, axis=1) / (dROH1 * dROH2)
+    exp1 = jnp.exp(-alphaoh*(dROH1 - roh))
+    exp2 = jnp.exp(-alphaoh*(dROH2 - roh))
+    Va = deoh*(exp1*(exp1 - 2.0) + exp2*(exp2 - 2.0))
+    Vb = phh1*jnp.exp(-phh2*dRHH)
+    x1 = (dROH1 - reoh)/reoh
+    x2 = (dROH2 - reoh)/reoh
+    x3 = costh - costhe
+    efac = jnp.exp(-b1*(dROH1 - reoh)**2 + (dROH2 - reoh)**2)
+    energy = jnp.sum(onebody_kernel(x1, x2, x3, Va, Vb, efac))
+    return energy
+
+
+
+@vmap
+@jit_condition(static_argnums={})
+def onebody_kernel(x1, x2, x3, Va, Vb, efac):      
+    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)])
+    fmat = jnp.array([list1, list2, list3])
+    fmat *= CONST
+    F1 = jnp.sum(fmat[0].T * matrix1, axis=1) # fmat[0][inI] 1*245
+    F2 = jnp.sum(fmat[1].T * matrix2, axis=1) #fmat[1][inJ] 1*245
+    F3 = jnp.sum(fmat[0].T * matrix2, axis=1) #fmat[0][inJ] 1*245
+    F4 = jnp.sum(fmat[1].T * matrix1, axis=1) #fmat[1][inI] 1*245
+    F5 = jnp.sum(fmat[2].T * matrix3, axis=1) #fmat[2][inK] 1*245
+    total = c5z * (F1*F2 + F3*F4)* F5
+    sum0 = jnp.sum(total[1:245])
+    Vc = 2*c5z[0] + efac*sum0
+    e1 = Va + Vb + Vc
+    e1 += 0.44739574026257
+    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 c894db6fa..7f957a823 100644
--- a/dmff/admp/multipole.py
+++ b/dmff/admp/multipole.py
@@ -50,9 +50,6 @@ def convert_cart2harm(Theta, lmax):
     if lmax > 2:
         sys.exit('l > 2 (beyond quadrupole) not supported')
 
-    # n_sites = Theta.shape[0]
-    n_harm = (lmax + 1)**2
-    # Q = jnp.zeros((n_sites, n_harm))
     Q_mono = Theta[0:1]
     
     # dipole
@@ -74,6 +71,46 @@ def convert_cart2harm(Theta, lmax):
     return Q
 
 
+@partial(vmap, in_axes=(0, None), out_axes=0)
+@jit_condition(static_argnums=(1))
+def convert_harm2cart(Q, lmax):
+    '''
+    Convert the multipole moments in spherical representation to cartesian
+    Basically the inverse operation of convert_cart2harm
+
+    Inputs:
+        Q:
+            n * N_harm: stores the spherical harmonics moments of each site
+        lmax:
+            integer, the maximum L, currently only supports up to quadrupole
+
+    Outputs:
+        Theta:
+            n * n_cart, stores the cartesian multipoles
+    '''
+
+    if lmax > 2:
+        sys.exit('l > 2 (beyond quadrupole) not supported')
+
+    T_mono = Q[0:1]
+
+    # dipole
+    if lmax >= 1:
+        T_dip = C1_h2c.dot(Q[1:4].T).T
+    # quadrupole
+    if lmax >= 2:
+        T_quad = C2_h2c.dot(Q[4:9].T).T
+
+    if lmax == 0:
+        T = T_mono
+    elif lmax == 1:
+        T = jnp.hstack([T_mono, T_dip])
+    else:
+        T = jnp.hstack([T_mono, T_dip, T_quad])
+
+    return T
+
+
 @partial(vmap, in_axes=(0, 0), out_axes=0)
 @jit_condition(static_argnums=())
 def rot_ind_global2local(U_g, localframes):
diff --git a/dmff/admp/pairwise.py b/dmff/admp/pairwise.py
index a789cc0eb..d8b7b80d2 100755
--- a/dmff/admp/pairwise.py
+++ b/dmff/admp/pairwise.py
@@ -1,10 +1,12 @@
 import sys
 from jax import vmap
 import jax.numpy as jnp
-from dmff.utils import jit_condition
+from dmff.utils import jit_condition, regularize_pairs, pair_buffer_scales
 from dmff.admp.spatial import v_pbc_shift
 from functools import partial
 
+DIELECTRIC = 1389.35455846
+
 # for debug
 # from jax_md import partition, space
 # from admp.parser import *
@@ -62,13 +64,17 @@ def generate_pairwise_interaction(pair_int_kernel, covalent_map, static_args):
     '''
 
     def pair_int(positions, box, pairs, mScales, *atomic_params):
-        pairs =  pairs[pairs[:, 0] < pairs[:, 1]]
+        pairs = regularize_pairs(pairs)
+
         ri = distribute_v3(positions, pairs[:, 0])
         rj = distribute_v3(positions, pairs[:, 1])
         # ri = positions[pairs[:, 0]]
         # rj = positions[pairs[:, 1]]
         nbonds = covalent_map[pairs[:, 0], pairs[:, 1]]
         mscales = distribute_scalar(mScales, nbonds-1)
+
+        buffer_scales = pair_buffer_scales(pairs)
+        mscales = mscales * buffer_scales
         # mscales = mScales[nbonds-1]
         box_inv = jnp.linalg.inv(box)
         dr = ri - rj
@@ -82,7 +88,7 @@ def pair_int(positions, box, pairs, mScales, *atomic_params):
             # pair_params.append(param[pairs[:, 0]])
             # pair_params.append(param[pairs[:, 1]])
 
-        energy = jnp.sum(pair_int_kernel(dr, mscales, *pair_params))
+        energy = jnp.sum(pair_int_kernel(dr, mscales, *pair_params) * buffer_scales)
         return energy
 
     return pair_int
@@ -104,12 +110,64 @@ def TT_damping_qq_c6_kernel(dr, m, ai, aj, bi, bj, qi, qj, ci, cj):
     br6 = br5 * br
     exp_br = jnp.exp(-br)
     f = 2625.5 * a * exp_br \
-        + (-2625.5) * exp_br * (1+br) * q / br \
+        + (-2625.5) * exp_br * (1+br) * q / r \
         + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720) * c / dr**6
 
     return f * m
 
 
+@vmap
+@jit_condition(static_argnums={})
+def TT_damping_qq_kernel(dr, m, bi, bj, qi, qj):
+    b = jnp.sqrt(bi * bj)
+    q = qi * qj
+    br = b * dr
+    exp_br = jnp.exp(-br)
+    f = - DIELECTRIC * exp_br * (1+br) * q / dr 
+    return f * m
+
+
+@vmap
+@jit_condition(static_argnums=())
+def slater_disp_damping_kernel(dr, m, bi, bj, c6i, c6j, c8i, c8j, c10i, c10j):
+    '''
+    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}
+    see jctc 12 3851
+    '''
+    b = jnp.sqrt(bi * bj)
+    c6 = c6i * c6j
+    c8 = c8i * c8j
+    c10 = c10i * c10j
+    br = b * dr
+    br2 = br * br
+    x = br - (2*br2 + 3*br) / (br2 + 3*br + 3)
+    s6 = 1 + x + x**2/2 + x**3/6 + x**4/24 + x**5/120 + x**6/720
+    s8 = s6 + x**7/5040 + x**8/40320
+    s10 = s8 + x**9/362880 + x**10/3628800
+    exp_x = jnp.exp(-x)
+    f6 = exp_x * s6
+    f8 = exp_x * s8
+    f10 = exp_x * s10
+    return (f6*c6/dr**6 + f8*c8/dr**8 + f10*c10/dr**10) * m
+
+
+@vmap
+@jit_condition(static_argnums=())
+def slater_sr_kernel(dr, m, ai, aj, bi, bj):
+    '''
+    Slater-ISA type short range terms
+    see jctc 12 3851
+    '''
+    b = jnp.sqrt(bi * bj)
+    a = ai * aj
+    br = b * dr
+    br2 = br * br
+    P = 1/3 * br2 + br + 1 
+    return a * P * jnp.exp(-br) * m
+
+
 def validation(pdb):
     xml = 'mpidwater.xml'
     pdbinfo = read_pdb(pdb)
diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py
index f973d85a1..2cde47a1c 100755
--- a/dmff/admp/pme.py
+++ b/dmff/admp/pme.py
@@ -6,7 +6,7 @@
 from jax.scipy.special import erf
 from dmff.settings import DO_JIT
 from dmff.admp.settings import POL_CONV, MAX_N_POL
-from dmff.utils import jit_condition
+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
@@ -14,7 +14,7 @@
 from functools import partial
 
 DIELECTRIC = 1389.35455846
-DEFAULT_THOLE_WIDTH = 0.3
+DEFAULT_THOLE_WIDTH = 5.0
 
 from dmff.admp.recip import generate_pme_recip, Ck_1
 
@@ -34,20 +34,58 @@ class ADMPPmeForce:
     The so called "environment paramters" means parameters that do not need to be differentiable
     '''
 
-    def __init__(self, box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=False):
+    def __init__(self, box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=False, lpme=True, steps_pol=None):
+        '''
+        Initialize the ADMPPmeForce calculator.
+
+        Input:
+            box: 
+                (3, 3) float, box size in row
+            axis_type:
+                (na,) int, types of local axis (bisector, z-then-x etc.)
+            covalent_map:
+                (na, na) int, covalent map matrix, labels the topological distances between atoms
+            rc: 
+                float: cutoff distance
+            ethresh: 
+                float: pme energy threshold
+            lmax:
+                int: max L for multipoles
+            lpol:
+                bool: polarize or not?
+            lpme:
+                bool: do pme or simple cutoff? 
+                if False, the kappa will be set to zero and the reciprocal part will not be computed
+            steps:
+                None or int: Whether do fixed number of dipole iteration steps?
+                if None: converge dipoles until convergence threshold is met
+                if int: optimize for this many steps and stop, this is useful if you want to jit the entire function
+
+        Output:
+
+        '''
         self.axis_type = axis_type
         self.axis_indices = axis_indices
         self.rc = rc
         self.ethresh = ethresh
         self.lmax = int(lmax)  # jichen: type checking
-        kappa, K1, K2, K3 = setup_ewald_parameters(rc, ethresh, box)
-        self.kappa = kappa
-        self.K1 = K1
-        self.K2 = K2
-        self.K3 = K3
+        # turn off pme if lpme is False, this is useful when doing cluster calculations
+        self.lpme = lpme
+        if self.lpme is False:
+            self.kappa = 0
+            self.K1 = 0
+            self.K2 = 0
+            self.K3 = 0
+        else:
+            kappa, K1, K2, K3 = setup_ewald_parameters(rc, ethresh, box)
+            self.kappa = kappa
+            self.K1 = K1
+            self.K2 = K2
+            self.K3 = K3
         self.pme_order = 6
         self.covalent_map = covalent_map
         self.lpol = lpol
+        self.steps_pol = steps_pol
         self.n_atoms = int(covalent_map.shape[0]) # len(axis_type)
 
         # setup calculators
@@ -63,7 +101,7 @@ def get_energy(positions, box, pairs, Q_local, mScales):
                                  Q_local, None, None, None,
                                  mScales, None, None, self.covalent_map,
                                  self.construct_local_frames, self.pme_recip,
-                                 self.kappa, self.K1, self.K2, self.K3, self.lmax, False)
+                                 self.kappa, self.K1, self.K2, self.K3, self.lmax, False, lpme=self.lpme)
             return get_energy
         else:
             # this is the bare energy calculator, with Uind as explicit input
@@ -72,14 +110,20 @@ def energy_fn(positions, box, pairs, Q_local, Uind_global, pol, tholes, mScales,
                                  Q_local, Uind_global, pol, tholes,
                                  mScales, pScales, dScales, self.covalent_map,
                                  self.construct_local_frames, self.pme_recip,
-                                 self.kappa, self.K1, self.K2, self.K3, self.lmax, True)
+                                 self.kappa, self.K1, self.K2, self.K3, self.lmax, True, lpme=self.lpme)
             self.energy_fn = energy_fn
             self.grad_U_fn = grad(self.energy_fn, argnums=(4))
             self.grad_pos_fn = grad(self.energy_fn, argnums=(0))
             self.U_ind = jnp.zeros((self.n_atoms, 3))
             # this is the wrapper that include a Uind optimizer
-            def get_energy(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, U_init=self.U_ind):
-                self.U_ind, self.lconverg, self.n_cycle = self.optimize_Uind(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, U_init=U_init)
+            def get_energy(
+                    positions, box, pairs, 
+                    Q_local, pol, tholes, mScales, pScales, dScales, 
+                    U_init=self.U_ind):
+                self.U_ind, self.lconverg, self.n_cycle = self.optimize_Uind(
+                        positions, box, pairs, Q_local, pol, tholes, 
+                        mScales, pScales, dScales, 
+                        U_init=U_init, steps_pol=self.steps_pol)
                 # here we rely on Feynman-Hellman theorem, drop the term dV/dU*dU/dr !
                 # self.U_ind = jax.lax.stop_gradient(U_ind)
                 return self.energy_fn(positions, box, pairs, Q_local, self.U_ind, pol, tholes, mScales, pScales, dScales)
@@ -102,13 +146,21 @@ def refresh_calculators(self):
             self.construct_local_frames = generate_construct_local_frames(self.axis_type, self.axis_indices)
         else:
             self.construct_local_frames = None
-        self.pme_recip = generate_pme_recip(Ck_1, self.kappa, False, self.pme_order, self.K1, self.K2, self.K3, self.lmax)
+        lmax = self.lmax
+        # for polarizable monopole force field, need to increase lmax to 1, accomodating induced dipoles
+        if self.lmax == 0 and self.lpol is True:
+            lmax = 1
+        self.pme_recip = generate_pme_recip(Ck_1, self.kappa, False, self.pme_order, self.K1, self.K2, self.K3, lmax)
         # generate the force calculator
         self.get_energy = self.generate_get_energy()
         self.get_forces = value_and_grad(self.get_energy)
         return
 
-    def optimize_Uind(self, positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, U_init=None, maxiter=MAX_N_POL, thresh=POL_CONV):
+    def optimize_Uind(self, 
+            positions, box, pairs, 
+            Q_local, pol, tholes, mScales, pScales, dScales, 
+            U_init=None, steps_pol=None,
+            maxiter=MAX_N_POL, thresh=POL_CONV):
         '''
         This function converges the induced dipole
         Note that we cut all the gradient chain passing through this function as we assume Feynman-Hellman theorem
@@ -127,20 +179,28 @@ def optimize_Uind(self, positions, box, pairs, Q_local, pol, tholes, mScales, pS
             U = jnp.zeros((self.n_atoms, 3))
         else:
             U = U_init
-        site_filter = (pol>0.001) # focus on the actual polarizable sites
-
-        for i in range(maxiter):
-            field = self.grad_U_fn(positions, box, pairs, Q_local, U, pol, tholes, mScales, pScales, dScales)
-            E = self.energy_fn(positions, box, pairs, Q_local, U, pol, tholes, mScales, pScales, dScales)
-            # print(i, E, jnp.max(jnp.abs(field[site_filter])))
-            if jnp.max(jnp.abs(field[site_filter])) < thresh:
-                break
-            U = U - field * pol[:, jnp.newaxis] / DIELECTRIC
-        if i == maxiter-1:
-            flag = False
-        else: # converged
+        if steps_pol is None:
+            site_filter = (pol>0.001) # focus on the actual polarizable sites
+
+        if steps_pol is None:
+            for i in range(maxiter):
+                field = self.grad_U_fn(positions, box, pairs, Q_local, U, pol, tholes, mScales, pScales, dScales)
+                # E = self.energy_fn(positions, box, pairs, Q_local, U, pol, tholes, mScales, pScales, dScales)
+                if jnp.max(jnp.abs(field[site_filter])) < thresh:
+                    break
+                U = U - field * pol[:, jnp.newaxis] / DIELECTRIC
+            if i == maxiter-1:
+                flag = False
+            else: # converged
+                flag = True
+        else:
+            def update_U(i, U):
+                field = self.grad_U_fn(positions, box, pairs, Q_local, U, pol, tholes, mScales, pScales, dScales)
+                U = U - field * pol[:, jnp.newaxis] / DIELECTRIC
+                return U
+            U = jax.lax.fori_loop(0, steps_pol, update_U, U)
             flag = True
-        return U, flag, i
+        return U, flag, steps_pol
 
 
 def setup_ewald_parameters(rc, ethresh, box):
@@ -176,7 +236,7 @@ def setup_ewald_parameters(rc, ethresh, box):
 def energy_pme(positions, box, pairs,
         Q_local, Uind_global, pol, tholes,
         mScales, pScales, dScales, covalent_map, 
-        construct_local_frame_fn, pme_recip_fn, kappa, K1, K2, K3, lmax, lpol):
+        construct_local_frame_fn, pme_recip_fn, kappa, K1, K2, K3, lmax, lpol, lpme=True):
     '''
     This is the top-level wrapper for multipole PME
 
@@ -210,8 +270,10 @@ def energy_pme(positions, box, pairs,
             int: max K for reciprocal calculations
         lmax:
             int: maximum L
-        bool:
-            int: if polarizable or not? if yes, 1, otherwise 0
+        lpol:
+            bool: if polarizable or not? if yes, 1, otherwise 0
+        lpme:
+            bool: doing pme? If false, then turn off reciprocal space and set kappa = 0
 
     Output:
         energy: total pme energy
@@ -224,7 +286,7 @@ def energy_pme(positions, box, pairs,
         if lpol:
             # if fixed multipole only contains charge, and it's polarizable, then expand Q matrix
             dips = jnp.zeros((Q_local.shape[0], 3))
-            Q_global = jnp.hstack((Q_global, dips))
+            Q_global = jnp.hstack((Q_local, dips))
             lmax = 1
         else:
             Q_global = Q_local
@@ -237,6 +299,9 @@ def energy_pme(positions, box, pairs,
     else:
         Q_global_tot = Q_global
 
+    if lpme is False:
+        kappa = 0
+
     if lpol:
         ene_real = pme_real(positions, box, pairs, Q_global, U_ind, pol, tholes, 
                            mScales, pScales, dScales, covalent_map, kappa, lmax, True)
@@ -244,14 +309,23 @@ def energy_pme(positions, box, pairs,
         ene_real = pme_real(positions, box, pairs, Q_global, None, None, None,
                            mScales, None, None, covalent_map, kappa, lmax, False)
 
-    ene_recip = pme_recip_fn(positions, box, Q_global_tot)
+    if lpme:
+        ene_recip = pme_recip_fn(positions, box, Q_global_tot)
 
-    ene_self = pme_self(Q_global_tot, kappa, lmax)
+        ene_self = pme_self(Q_global_tot, kappa, lmax)
 
-    if lpol:
-        ene_self += pol_penalty(U_ind, pol)
+        if lpol:
+            ene_self += pol_penalty(U_ind, pol)
+        
+        return ene_real + ene_recip + ene_self
+
+    else:
+        if lpol:
+            ene_self = pol_penalty(U_ind, pol)
+        else:
+            ene_self = 0.0
 
-    return ene_real + ene_recip + ene_self
+        return ene_real + ene_self
 
 
 # @partial(vmap, in_axes=(0, 0, None, None), out_axes=0)
@@ -405,10 +479,9 @@ def calc_e_ind(dr, thole1, thole2, dmp, pscales, dscales, kappa, lmax=2):
     Output:
         Interaction tensors components
     '''
-    ## switch function
-
-    # a = 1/(jnp.exp((pscales-0.001)*10000)+1) * (thole1 + thole2) + 8/(jnp.exp((-pscales+0.01)*10000)+1)
-    a = switch_val(pscales, 1e-3, 1e-5, DEFAULT_THOLE_WIDTH, thole1+thole2)
+    ## pscale == 0 ? thole1 + thole2 : DEFAULT_THOLE_WIDTH
+    w = jnp.heaviside(pscales, 0)
+    a = w * DEFAULT_THOLE_WIDTH + (1-w) * (thole1+thole2)
 
     dmp = trim_val_0(dmp)
     u = trim_val_infty(dr/dmp)
@@ -469,9 +542,8 @@ def calc_e_ind(dr, thole1, thole2, dmp, pscales, dscales, kappa, lmax=2):
         udq_m0 = 0.0
         udq_m1 = 0.0
     ## Uind-Uind
-    uscales = 1
-    udud_m0 = -2.0/3.0*rInvVec[3]*(3.0*(uscales*thole_d0 + bVec[3]) + alphaRVec[3]*X)
-    udud_m1 = rInvVec[3]*(uscales*thole_d1 + bVec[3] - 2.0/3.0*alphaRVec[3]*X)
+    udud_m0 = -2.0/3.0*rInvVec[3]*(3.0*(dscales*thole_d0 + bVec[3]) + alphaRVec[3]*X)
+    udud_m1 = rInvVec[3]*(dscales*thole_d1 + bVec[3] - 2.0/3.0*alphaRVec[3]*X)
     return cud, dud_m0, dud_m1, udq_m0, udq_m1, udud_m0, udud_m1
 
 
@@ -668,7 +740,10 @@ def pme_real(positions, box, pairs,
     '''
 
     # expand pairwise parameters, from atomic parameters
-    pairs = pairs[pairs[:, 0] < pairs[:, 1]]
+    # 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])
@@ -681,6 +756,7 @@ def pme_real(positions, box, pairs,
     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])
@@ -690,7 +766,9 @@ def pme_real(positions, box, pairs,
         Uind_extendi = distribute_v3(Uind_global, pairs[:, 0])
         Uind_extendj = distribute_v3(Uind_global, pairs[:, 1])
         pscales = distribute_scalar(pScales, indices)
+        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]]
@@ -724,7 +802,10 @@ def pme_real(positions, box, pairs,
         qiUindJ = None
 
     # 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))
+    ene = jnp.sum(
+            pme_real_kernel(norm_dr, qiQI, qiQJ, qiUindI, qiUindJ, thole1, thole2, dmp, mscales, pscales, dscales, kappa, lmax, lpol)
+            * buffer_scales
+            )
 
     return ene
 
diff --git a/dmff/admp/settings.py b/dmff/admp/settings.py
index f08e88162..aa05b5704 100644
--- a/dmff/admp/settings.py
+++ b/dmff/admp/settings.py
@@ -1,3 +1,3 @@
 # DEFAULT THRESHOLDS
-POL_CONV = 10.0 # gradient convergence thresh for induced dipoles
-MAX_N_POL = 30  # maximum number of cyles for optimizing induced dipole
\ No newline at end of file
+POL_CONV = 1.0 # gradient convergence thresh for induced dipoles
+MAX_N_POL = 30  # maximum number of cyles for optimizing induced dipole
diff --git a/dmff/api.py b/dmff/api.py
index 8d612ed51..fc8788231 100644
--- a/dmff/api.py
+++ b/dmff/api.py
@@ -1,23 +1,74 @@
 #!/usr/bin/env python
+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 (
+    HarmonicBondJaxForce,
+    HarmonicAngleJaxForce,
+    PeriodicTorsionJaxForce,
+)
 from jax_md import space, partition
-from jax import grad
+from jax import grad, vmap
 import linecache
+import itertools
+from .classical.inter import (
+    CoulombPMEForce,
+    LennardJonesForce,
+    CoulNoCutoffForce,
+    CoulReactionFieldForce,
+)
 
+import sys
+
+
+class XMLNodeInfo:
+
+    class XMLElementInfo:
+        
+        def __init__(self, name):
+            self.name = name
+            self.attributes = {}
+        
+        def addAttribute(self, key, value):
+            self.attributes[key] = value
+
+
+    def __init__(self, name):
+        self.name = name
+        self.attributes = {}
+        self.elements = []
+    
+
+    def addAttribute(self, key, value):
+        self.attributes[key] = value
+
+
+    def addElement(self, name, info):
+        element = self.XMLElementInfo(name)
+        for k, v in info.items():
+            element.addAttribute(k, v)
+            self.elements.append(element)
+
+
+    def modResidue(self, residue, atom, key, value):
+        pass
 
 
 def get_line_context(file_path, line_number):
-    return linecache.getline(file_path,line_number).strip()
+    return linecache.getline(file_path, line_number).strip()
 
 
 def build_covalent_map(data, max_neighbor):
@@ -38,83 +89,17 @@ def build_covalent_map(data, max_neighbor):
                     if k != i and k not in j_list:
                         covalent_map[i, k] = n_curr + 1
                         covalent_map[k, i] = n_curr + 1
-    return covalent_map
-
-
-def set_axis_type(map_atomtypes, types, params):
-
-    ZThenX = 0
-    Bisector = 1
-    ZBisect = 2
-    ThreeFold = 3
-    Zonly = 4
-    NoAxisType = 5
-    LastAxisTypeIndex = 6
-    kStrings = ["kz", "kx", "ky"]
-    axisIndices = []
-    axisTypes = []
+    return jnp.array(covalent_map)
 
-    for i in map_atomtypes:
-        atomType = types[i]
-
-        kIndices = [atomType]
-
-        for kString in kStrings:
-            kString_value = params[kString][i]
-            if kString_value != "":
-                kIndices.append(kString_value)
-        axisIndices.append(kIndices)
-
-        # set axis type
-
-        kIndicesLen = len(kIndices)
-
-        if kIndicesLen > 3:
-            ky = kIndices[3]
-            kyNegative = False
-            if ky.startswith("-"):
-                ky = kIndices[3] = ky[1:]
-                kyNegative = True
-        else:
-            ky = ""
-
-        if kIndicesLen > 2:
-            kx = kIndices[2]
-            kxNegative = False
-            if kx.startswith("-"):
-                kx = kIndices[2] = kx[1:]
-                kxNegative = True
-        else:
-            kx = ""
-
-        if kIndicesLen > 1:
-            kz = kIndices[1]
-            kzNegative = False
-            if kz.startswith("-"):
-                kz = kIndices[1] = kz[1:]
-                kzNegative = True
-        else:
-            kz = ""
-
-        while len(kIndices) < 4:
-            kIndices.append("")
-
-        axisType = ZThenX
-        if not kz:
-            axisType = NoAxisType
-        if kz and not kx:
-            axisType = Zonly
-        if kz and kzNegative or kx and kxNegative:
-            axisType = Bisector
-        if kx and kxNegative and ky and kyNegative:
-            axisType = ZBisect
-        if kz and kzNegative and kx and kxNegative and ky and kyNegative:
-            axisType = ThreeFold
-
-        axisTypes.append(axisType)
-
-    return np.array(axisTypes), np.array(axisIndices)
 
+def findAtomTypeTexts(attribs, num):
+    typetxt = []
+    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):
@@ -122,7 +107,7 @@ def __init__(self, hamiltonian):
         self.params = {"A": [], "B": [], "Q": [], "C6": [], "C8": [], "C10": []}
         self._jaxPotential = None
         self.types = []
-        self.ethresh = 1.0e-5
+        self.ethresh = 5e-4
         self.pmax = 10
 
     def registerAtomType(self, atom):
@@ -142,6 +127,7 @@ def parseElement(element, hamiltonian):
         mScales = []
         for i in range(2, 7):
             mScales.append(float(element.attrib["mScale1%d" % i]))
+        mScales.append(1.0)
         generator.params["mScales"] = mScales
         for atomtype in element.findall("Atom"):
             generator.registerAtomType(atomtype.attrib)
@@ -152,12 +138,25 @@ def parseElement(element, hamiltonian):
 
     def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args):
 
+        methodMap = {
+            app.CutoffPeriodic: "CutoffPeriodic",
+            app.NoCutoff: "NoCutoff",
+            app.PME: "PME",
+        }
+        if nonbondedMethod not in methodMap:
+            raise ValueError("Illegal nonbonded method for ADMPDispForce")
+        if nonbondedMethod is app.CutoffPeriodic:
+            self.lpme = False
+        else:
+            self.lpme = True
+
         n_atoms = len(data.atoms)
         # build index map
         map_atomtype = np.zeros(n_atoms, dtype=int)
         for i in range(n_atoms):
             atype = data.atomType[data.atoms[i]]
             map_atomtype[i] = np.where(self.types == atype)[0][0]
+        self.map_atomtype = map_atomtype
         # build covalent map
         covalent_map = build_covalent_map(data, 6)
 
@@ -168,12 +167,12 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args):
         rc = nonbondedCutoff.value_in_unit(unit.angstrom)
 
         # get calculator
-        Force_DispPME = ADMPDispPmeForce(box, covalent_map, rc, self.ethresh, self.pmax)
-        # debugging
-        # Force_DispPME.update_env('kappa', 0.657065221219616)
-        # Force_DispPME.update_env('K1', 96)
-        # Force_DispPME.update_env('K2', 96)
-        # Force_DispPME.update_env('K3', 96)
+        if "ethresh" in args:
+            self.ethresh = args["ethresh"]
+
+        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(
             TT_damping_qq_c6_kernel, covalent_map, static_args={}
@@ -207,11 +206,369 @@ def renderXML(self):
         # generate xml force field file
         pass
 
-
 # register all parsers
 app.forcefield.parsers["ADMPDispForce"] = ADMPDispGenerator.parseElement
 
 
+class ADMPDispPmeGenerator:
+    '''
+    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._jaxPotential = None
+        self.types = []
+        self.ethresh = 5e-4
+        self.pmax = 10
+
+    def registerAtomType(self, atom):
+        self.types.append(atom["type"])
+        self.params["C6"].append(float(atom["C6"]))
+        self.params["C8"].append(float(atom["C8"]))
+        self.params["C10"].append(float(atom["C10"]))
+
+    @staticmethod
+    def parseElement(element, hamiltonian):
+        generator = ADMPDispPmeGenerator(hamiltonian)
+        hamiltonian.registerGenerator(generator)
+        # covalent scales
+        mScales = []
+        for i in range(2, 7):
+            mScales.append(float(element.attrib["mScale1%d" % i]))
+        mScales.append(1.0)
+        generator.params["mScales"] = mScales
+        for atomtype in element.findall("Atom"):
+            generator.registerAtomType(atomtype.attrib)
+        # 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.CutoffPeriodic: "CutoffPeriodic",
+            app.NoCutoff: "NoCutoff",
+            app.PME: "PME",
+        }
+        if nonbondedMethod not in methodMap:
+            raise ValueError("Illegal nonbonded method for ADMPDispPmeForce")
+        if nonbondedMethod is app.CutoffPeriodic:
+            self.lpme = False
+        else:
+            self.lpme = True
+
+        n_atoms = len(data.atoms)
+        # build index map
+        map_atomtype = np.zeros(n_atoms, dtype=int)
+        for i in range(n_atoms):
+            atype = data.atomType[data.atoms[i]]
+            map_atomtype[i] = np.where(self.types == atype)[0][0]
+        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
+        # get the admp calculator
+        rc = nonbondedCutoff.value_in_unit(unit.angstrom)
+
+        # get calculator
+        if 'ethresh' in args:
+            self.ethresh = args['ethresh']
+
+        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
+            C8_list = params["C8"][map_atomtype] * 1e8
+            C10_list = params["C10"][map_atomtype] * 1e10
+            c6_list = jnp.sqrt(C6_list)
+            c8_list = jnp.sqrt(C8_list)
+            c10_list = jnp.sqrt(C10_list)
+            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
+
+        self._jaxPotential = potential_fn
+        # self._top_data = data
+
+    def getJaxPotential(self):
+        return self._jaxPotential
+
+    def renderXML(self):
+        # generate xml force field file
+        pass
+
+# register all parsers
+app.forcefield.parsers["ADMPDispPmeForce"] = ADMPDispPmeGenerator.parseElement
+
+class QqTtDampingGenerator:
+    '''
+    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 = {
+            "B": [],
+            "Q": [],
+        }
+        self._jaxPotential = None
+        self.types = []
+
+    def registerAtomType(self, atom):
+        self.types.append(atom["type"])
+        self.params["B"].append(float(atom["B"]))
+        self.params["Q"].append(float(atom["Q"]))
+
+    @staticmethod
+    def parseElement(element, hamiltonian):
+        generator = QqTtDampingGenerator(hamiltonian)
+        hamiltonian.registerGenerator(generator)
+        # covalent scales
+        mScales = []
+        for i in range(2, 7):
+            mScales.append(float(element.attrib["mScale1%d" % i]))
+        mScales.append(1.0)
+        generator.params["mScales"] = mScales
+        for atomtype in element.findall("Atom"):
+            generator.registerAtomType(atomtype.attrib)
+        # jax it!
+        for k in generator.params.keys():
+            generator.params[k] = jnp.array(generator.params[k])
+        generator.types = np.array(generator.types)
+
+    # on working
+    def createForce(self, system, data, nonbondedMethod, nonbondedCutoff,
+                    args):
+
+        n_atoms = len(data.atoms)
+        # build index map
+        map_atomtype = np.zeros(n_atoms, dtype=int)
+        for i in range(n_atoms):
+            atype = data.atomType[data.atoms[i]]
+            map_atomtype[i] = np.where(self.types == atype)[0][0]
+        self.map_atomtype = map_atomtype
+        # build covalent map
+        covalent_map = build_covalent_map(data, 6)
+
+        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
+            q_list = params["Q"][map_atomtype]
+
+            E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, q_list)
+            return E_sr
+
+        self._jaxPotential = potential_fn
+        # self._top_data = data
+
+    def getJaxPotential(self):
+        return self._jaxPotential
+
+    def renderXML(self):
+        # generate xml force field file
+        pass
+
+# register all parsers
+app.forcefield.parsers["QqTtDampingForce"] = QqTtDampingGenerator.parseElement
+
+
+class SlaterDampingGenerator:
+    '''
+    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 = {
+            "B": [],
+            "C6": [],
+            "C8": [],
+            "C10": [],
+        }
+        self._jaxPotential = None
+        self.types = []
+
+    def registerAtomType(self, atom):
+        self.types.append(atom["type"])
+        self.params["B"].append(float(atom["B"]))
+        self.params["C6"].append(float(atom["C6"]))
+        self.params["C8"].append(float(atom["C8"]))
+        self.params["C10"].append(float(atom["C10"]))
+
+    @staticmethod
+    def parseElement(element, hamiltonian):
+        generator = SlaterDampingGenerator(hamiltonian)
+        hamiltonian.registerGenerator(generator)
+        # covalent scales
+        mScales = []
+        for i in range(2, 7):
+            mScales.append(float(element.attrib["mScale1%d" % i]))
+        mScales.append(1.0)
+        generator.params["mScales"] = mScales
+        for atomtype in element.findall("Atom"):
+            generator.registerAtomType(atomtype.attrib)
+        # 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):
+
+        n_atoms = len(data.atoms)
+        # build index map
+        map_atomtype = np.zeros(n_atoms, dtype=int)
+        for i in range(n_atoms):
+            atype = data.atomType[data.atoms[i]]
+            map_atomtype[i] = np.where(self.types == atype)[0][0]
+        self.map_atomtype = map_atomtype
+        # build covalent map
+        covalent_map = build_covalent_map(data, 6)
+
+        # WORKING
+        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
+            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)
+            return E_sr
+
+        self._jaxPotential = potential_fn
+        # self._top_data = data
+    
+    def getJaxPotential(self):
+        return self._jaxPotential
+
+    def renderXML(self):
+        # generate xml force field file
+        pass
+
+app.forcefield.parsers["SlaterDampingForce"] = SlaterDampingGenerator.parseElement
+
+
+class SlaterExGenerator:
+    '''
+    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": [],
+                }
+        self._jaxPotential = None
+        self.types = []
+
+    def registerAtomType(self, atom):
+        self.types.append(atom["type"])
+        self.params["A"].append(float(atom["A"]))
+        self.params["B"].append(float(atom["B"]))
+
+    @staticmethod
+    def parseElement(element, hamiltonian):
+        generator = SlaterExGenerator(hamiltonian)
+        hamiltonian.registerGenerator(generator)
+        # covalent scales
+        mScales = []
+        for i in range(2, 7):
+            mScales.append(float(element.attrib["mScale1%d" % i]))
+        mScales.append(1.0)
+        generator.params["mScales"] = mScales
+        for atomtype in element.findall("Atom"):
+            generator.registerAtomType(atomtype.attrib)
+        # 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):
+
+        n_atoms = len(data.atoms)
+        # build index map
+        map_atomtype = np.zeros(n_atoms, dtype=int)
+        for i in range(n_atoms):
+            atype = data.atomType[data.atoms[i]]
+            map_atomtype[i] = np.where(self.types == atype)[0][0]
+        self.map_atomtype = map_atomtype
+        # build covalent map
+        covalent_map = build_covalent_map(data, 6)
+
+        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
+
+            return pot_fn_sr(positions, box, pairs, mScales, a_list, b_list)
+
+        self._jaxPotential = potential_fn
+        # self._top_data = data
+
+    def getJaxPotential(self):
+        return self._jaxPotential
+
+    def renderXML(self):
+        # generate xml force field file
+        pass
+
+app.forcefield.parsers["SlaterExForce"] = SlaterExGenerator.parseElement
+
+
+# Here are all the short range "charge penetration" terms
+# They all have the exchange form
+class SlaterSrEsGenerator(SlaterExGenerator):
+    def __init__(self):
+        super().__init__(self)
+class SlaterSrPolGenerator(SlaterExGenerator):
+    def __init__(self):
+        super().__init__(self)
+class SlaterSrDispGenerator(SlaterExGenerator):
+    def __init__(self):
+        super().__init__(self)
+class SlaterDhfGenerator(SlaterExGenerator):
+    def __init__(self):
+        super().__init__(self)
+
+# register all parsers
+app.forcefield.parsers["SlaterSrEsForce"] = SlaterSrEsGenerator.parseElement
+app.forcefield.parsers["SlaterSrPolForce"] = SlaterSrPolGenerator.parseElement
+app.forcefield.parsers["SlaterSrDispForce"] = SlaterSrDispGenerator.parseElement
+app.forcefield.parsers["SlaterDhfForce"] = SlaterDhfGenerator.parseElement
+
+
 class ADMPPmeGenerator:
     def __init__(self, hamiltonian):
         self.ff = hamiltonian
@@ -244,19 +601,23 @@ def __init__(self, hamiltonian):
             "thole": [],
             "polarizabilityXX": [],
             "polarizabilityYY": [],
-            "polarizabilityZZ": []
+            "polarizabilityZZ": [],
+        }
+        self.params = {
+            "mScales": [],
+            "pScales": [],
+            "dScales": [],
         }
         # if more or optional input params
-        # self._input_params = defaultDict(list) 
+        # self._input_params = defaultDict(list)
         self._jaxPotential = None
         self.types = []
-        self.ethresh = 1.0e-5
-        self.params = {}
+        self.ethresh = 5e-4
         self.lpol = False
-        self.ref_dip = ''
+        self.ref_dip = ""
+
+    def registerAtomType(self, atom: dict):
 
-    def registerAtomType(self, atom:dict):
-        
         self.types.append(atom.pop("type"))
 
         kStrings = ["kz", "kx", "ky"]
@@ -264,38 +625,74 @@ def registerAtomType(self, atom:dict):
             if kString in atom:
                 self.kStrings[kString].append(atom.pop(kString))
             else:
-                self.kStrings[kString].append("")
+                self.kStrings[kString].append("0")
 
         for k, v in atom.items():
             self._input_params[k].append(float(v))
 
     @staticmethod
     def parseElement(element, hamiltonian):
-        generator = ADMPPmeGenerator(hamiltonian)
-        generator.lmax = int(element.attrib.get('lmax'))
-        generator.pmax = int(element.attrib.get('pmax'))
+
+        """ parse admp related parameters in XML file
+        
+            example:
+            
+            <ADMPDispForce mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00">
+              <Atom type="380" A="1203470.743" B="37.81265679" Q="-0.741706" C6="0.001383816" C8="7.27065e-05" C10="1.8076465e-6"/>
+              <Atom type="381" A="83.2283563" B="37.78544799"  Q="0.370853" C6="5.7929e-05" C8="1.416624e-06" C10="2.26525e-08"/>
+            </ADMPDispForce>
+
+            <ADMPPmeForce lmax="2" mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00" pScale12="0.00" pScale13="0.00" pScale14="0.00" pScale15="1.00" pScale16="1.00" dScale12="0.00" dScale13="0.00" dScale14="0.00" dScale15="1.00" dScale16="1.00">
+            
+              <Atom type="380" kz="-381" kx="-381"
+                            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"
+                            />
+              <Atom type="381" kz="380" kx="381"
+                            c0="0.5307"
+                            dX="0.0" dY="0.0"  dZ="0.0"
+                            qXX="0.0" qXY="0.0" qYY="0.0" qXZ="0.0" qYZ="0.0" qZZ="0.0"
+                            oXXX="0.0" oXXY="0.0" oXYY="0.0" oYYY="0.0" oXXZ="0.0" oXYZ="0.0" oYYZ="0.0" oXZZ="0.0" oYZZ="0.0" oZZZ="0.0"
+                            /> 
+              <Polarize type="380" polarizabilityXX="0.00088" polarizabilityYY="0.00088" polarizabilityZZ="0.00088" thole="8.0"/>
+              <Polarize type="381" polarizabilityXX="0.000" polarizabilityYY="0.000" polarizabilityZZ="0.000" thole="0.0"/>
+            </ADMPPmeForce>
         
+        """
+
+        generator = ADMPPmeGenerator(hamiltonian)
+        generator.lmax = int(element.attrib.get("lmax"))
+        generator.defaultTholeWidth = 5
+
         hamiltonian.registerGenerator(generator)
 
-        mScales = []
-        pScales = []
-        dScales = []
         for i in range(2, 7):
-            mScales.append(float(element.attrib["mScale1%d" % i]))
-            pScales.append(float(element.attrib["pScale1%d" % i]))
-            dScales.append(float(element.attrib["dScale1%d" % i]))
-        generator.params["mScales"] = jnp.array(mScales)
-        generator.params["pScales"] = jnp.array(pScales)
-        generator.params["dScales"] = jnp.array(dScales)
-        
-        if element.findall('Polarize'):
+            generator.params["mScales"].append(float(element.attrib["mScale1%d" % i]))
+            generator.params["pScales"].append(float(element.attrib["pScale1%d" % i]))
+            generator.params["dScales"].append(float(element.attrib["dScale1%d" % i]))
+
+        # make sure the last digit is 1.0
+        generator.params["mScales"].append(1.0)
+        generator.params["pScales"].append(1.0)
+        generator.params["dScales"].append(1.0)
+
+        if element.findall("Polarize"):
             generator.lpol = True
+        else:
+            generator.lpol = False
 
         for atomType in element.findall("Atom"):
             atomAttrib = atomType.attrib
+            # if not set
+            atomAttrib.update(
+                {"polarizabilityXX": 0, "polarizabilityYY": 0, "polarizabilityZZ": 0}
+            )
             for polarInfo in element.findall("Polarize"):
                 polarAttrib = polarInfo.attrib
-                if polarInfo.attrib['type'] == atomAttrib['type']:
+                if polarInfo.attrib["type"] == atomAttrib["type"]:
+                    # cover default
                     atomAttrib.update(polarAttrib)
                     break
             generator.registerAtomType(atomAttrib)
@@ -304,86 +701,76 @@ def parseElement(element, hamiltonian):
             generator._input_params[k] = jnp.array(generator._input_params[k])
         generator.types = np.array(generator.types)
 
+        n_atoms = len(element.findall("Atom"))
+
+        # map atom multipole moments
+        if generator.lmax == 0:
+            n_mtps = 1
+        elif generator.lmax == 1:
+            n_mtps = 4
+        elif generator.lmax == 2:
+            n_mtps = 10
+        Q = np.zeros((n_atoms, n_mtps))
+
+        Q[:, 0] = generator._input_params["c0"]
+        if generator.lmax >= 1:
+            Q[:, 1] = generator._input_params["dX"] * 10
+            Q[:, 2] = generator._input_params["dY"] * 10
+            Q[:, 3] = generator._input_params["dZ"] * 10
+        if generator.lmax >= 2:
+            Q[:, 4] = generator._input_params["qXX"] * 300
+            Q[:, 5] = generator._input_params["qYY"] * 300
+            Q[:, 6] = generator._input_params["qZZ"] * 300
+            Q[:, 7] = generator._input_params["qXY"] * 300
+            Q[:, 8] = generator._input_params["qXZ"] * 300
+            Q[:, 9] = generator._input_params["qYZ"] * 300
+
+        # add all differentiable params to self.params
+        Q_local = convert_cart2harm(Q, generator.lmax)
+        generator.params["Q_local"] = Q_local
+
+        if generator.lpol:
+            pol = jnp.vstack(
+                (
+                    generator._input_params["polarizabilityXX"],
+                    generator._input_params["polarizabilityYY"],
+                    generator._input_params["polarizabilityZZ"],
+                )
+            ).T
+            pol = 1000 * jnp.mean(pol, axis=1)
+            tholes = jnp.array(generator._input_params["thole"])
+            generator.params["pol"] = pol
+            generator.params["tholes"] = tholes
+        else:
+            pol = None
+            tholes = None
+
+        # generator.params['']
+        for k in generator.params.keys():
+            generator.params[k] = jnp.array(generator.params[k])
+
     def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args):
 
+        methodMap = {
+            app.CutoffPeriodic: "CutoffPeriodic",
+            app.NoCutoff: "NoCutoff",
+            app.PME: "PME",
+        }
+        if nonbondedMethod not in methodMap:
+            raise ValueError("Illegal nonbonded method for ADMPPmeForce")
+        if nonbondedMethod is app.CutoffPeriodic:
+            self.lpme = False
+        else:
+            self.lpme = True
+
         n_atoms = len(data.atoms)
-        # build index map
         map_atomtype = np.zeros(n_atoms, dtype=int)
+
         for i in range(n_atoms):
             atype = data.atomType[data.atoms[i]]
             map_atomtype[i] = np.where(self.types == atype)[0][0]
-        
-        # map atom multipole moments
-        p = self._input_params
-        Q = np.zeros((n_atoms, 10))
-        Q[:, 0] = p["c0"][map_atomtype]
-        Q[:, 1] = p["dX"][map_atomtype] * 10
-        Q[:, 2] = p["dY"][map_atomtype] * 10
-        Q[:, 3] = p["dZ"][map_atomtype] * 10
-        Q[:, 4] = p["qXX"][map_atomtype] * 300
-        Q[:, 5] = p["qYY"][map_atomtype] * 300
-        Q[:, 6] = p["qZZ"][map_atomtype] * 300
-        Q[:, 7] = p["qXY"][map_atomtype] * 300
-        Q[:, 8] = p["qXZ"][map_atomtype] * 300
-        Q[:, 9] = p["qYZ"][map_atomtype] * 300
-        
-        # map polarization-related params
-        pol = jnp.vstack((p['polarizabilityXX'][map_atomtype], p['polarizabilityYY'][map_atomtype], p['polarizabilityZZ'][map_atomtype])).T.astype(jnp.float32)
-        pol = 1000*jnp.mean(pol,axis=1)
-        self.params['pol'] = pol
-        
-        tholes = jnp.array(p['thole'][map_atomtype]).astype(jnp.float32)
-        tholes = jnp.mean(jnp.atleast_2d(tholes), axis=1)
-        self.params['tholes'] = tholes
-        
-        # defaultTholeWidth = 8
-        Uind_global = jnp.zeros([n_atoms,3])
-        ref_dip = self.ref_dip
-        for i in range(n_atoms):
-            a = get_line_context(ref_dip, i+1)
-            b = a.split()
-            t = np.array([10*float(b[0]),10*float(b[1]),10*float(b[2])])
-            Uind_global = Uind_global.at[i].set(t)
-            
-        # 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) # WARNING: HARD CODE!
-        for i in range(nmol):
-            a = i*3
-            b = i*3+1
-            c = i*3+2
-            # dispersion coeff
-            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
-            # 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
-        
-        # add all differentiable params to self.params
-        Q = jnp.array(Q)
-        Q_local = convert_cart2harm(Q, 2)
-        self.params["Q_local"] = Q_local
+        self.map_atomtype = map_atomtype
+
         # 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
@@ -395,36 +782,223 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args):
         covalent_map = build_covalent_map(data, 6)
 
         # build intra-molecule axis
-        self.axis_types, self.axis_indices = set_axis_type(
-            map_atomtype, self.types, self.kStrings
-        )
-        map_axis_indices = []
-        # map axis_indices
-        for i in range(n_atoms):
-            catom = data.atoms[i]
-            residue = catom.residue._atoms
-            atom_indices = [
-                index if index != "" else -1 for index in self.axis_indices[i][1:]
-            ]
-            for atom in residue:
-                if atom == catom:
-                    continue
-                for i in range(len(atom_indices)):
-                    if atom_indices[i] == data.atomType[atom]:
-                        atom_indices[i] = atom.index
-                        break
-            map_axis_indices.append(atom_indices)
+        # the following code is the direct transplant of forcefield.py in openmm 7.4.0
+
+        if self.lmax > 0:
+
+            # setting up axis_indices and axis_type
+            ZThenX = 0
+            Bisector = 1
+            ZBisect = 2
+            ThreeFold = 3
+            ZOnly = 4  # typo fix
+            NoAxisType = 5
+            LastAxisTypeIndex = 6
+
+            self.axis_types = []
+            self.axis_indices = []
+            for i_atom in range(n_atoms):
+                atom = data.atoms[i_atom]
+                t = data.atomType[atom]
+                # if t is in type list?
+                if t in self.types:
+                    itypes = np.where(self.types == t)[0]
+                    hit = 0
+                    # try to assign multipole parameters via only 1-2 connected atoms
+                    for itype in itypes:
+                        if hit != 0:
+                            break
+                        kz = int(self.kStrings["kz"][itype])
+                        kx = int(self.kStrings["kx"][itype])
+                        ky = int(self.kStrings["ky"][itype])
+                        neighbors = np.where(covalent_map[i_atom] == 1)[0]
+                        zaxis = -1
+                        xaxis = -1
+                        yaxis = -1
+                        for z_index in neighbors:
+                            if hit != 0:
+                                break
+                            z_type = int(data.atomType[data.atoms[z_index]])
+                            if z_type == abs(
+                                kz
+                            ):  # find the z atom, start searching for x
+                                for x_index in neighbors:
+                                    if x_index == z_index or hit != 0:
+                                        continue
+                                    x_type = int(data.atomType[data.atoms[x_index]])
+                                    if x_type == abs(
+                                        kx
+                                    ):  # find the x atom, start searching for y
+                                        if ky == 0:
+                                            zaxis = z_index
+                                            xaxis = x_index
+                                            # cannot ditinguish x and z? use the smaller index for z, and the larger index for x
+                                            if x_type == z_type and xaxis < zaxis:
+                                                swap = z_axis
+                                                z_axis = x_axis
+                                                x_axis = swap
+                                            # otherwise, try to see if we can find an even smaller index for x?
+                                            else:
+                                                for x_index in neighbors:
+                                                    x_type1 = int(
+                                                        data.atomType[
+                                                            data.atoms[x_index]
+                                                        ]
+                                                    )
+                                                    if (
+                                                        x_type1 == abs(kx)
+                                                        and x_index != z_index
+                                                        and x_index < xaxis
+                                                    ):
+                                                        xaxis = x_index
+                                            hit = 1  # hit, finish matching
+                                            matched_itype = itype
+                                        else:
+                                            for y_index in neighbors:
+                                                if (
+                                                    y_index == z_index
+                                                    or y_index == x_index
+                                                    or hit != 0
+                                                ):
+                                                    continue
+                                                y_type = int(
+                                                    data.atomType[data.atoms[y_index]]
+                                                )
+                                                if y_type == abs(ky):
+                                                    zaxis = z_index
+                                                    xaxis = x_index
+                                                    yaxis = y_index
+                                                    hit = 2
+                                                    matched_itype = itype
+                    # assign multipole parameters via 1-2 and 1-3 connected atoms
+                    for itype in itypes:
+                        if hit != 0:
+                            break
+                        kz = int(self.kStrings["kz"][itype])
+                        kx = int(self.kStrings["kx"][itype])
+                        ky = int(self.kStrings["ky"][itype])
+                        neighbors_1st = np.where(covalent_map[i_atom] == 1)[0]
+                        neighbors_2nd = np.where(covalent_map[i_atom] == 2)[0]
+                        zaxis = -1
+                        xaxis = -1
+                        yaxis = -1
+                        for z_index in neighbors_1st:
+                            if hit != 0:
+                                break
+                            z_type = int(data.atomType[data.atoms[z_index]])
+                            if z_type == abs(kz):
+                                for x_index in neighbors_2nd:
+                                    if x_index == z_index or hit != 0:
+                                        continue
+                                    x_type = int(data.atomType[data.atoms[x_index]])
+                                    # we ask x to be in 2'nd neighbor, and x is z's neighbor
+                                    if (
+                                        x_type == abs(kx)
+                                        and covalent_map[z_index, x_index] == 1
+                                    ):
+                                        if ky == 0:
+                                            zaxis = z_index
+                                            xaxis = x_index
+                                            # select smallest x index
+                                            for x_index in neighbors_2nd:
+                                                x_type1 = int(
+                                                    data.atomType[data.atoms[x_index]]
+                                                )
+                                                if (
+                                                    x_type1 == abs(kx)
+                                                    and x_index != z_index
+                                                    and covalent_map[x_index, z_index]
+                                                    == 1
+                                                    and x_index < xaxis
+                                                ):
+                                                    xaxis = x_index
+                                            hit = 3
+                                            matched_itype = itype
+                                        else:
+                                            for y_index in neighbors_2nd:
+                                                if (
+                                                    y_index == z_index
+                                                    or y_index == x_index
+                                                    or hit != 0
+                                                ):
+                                                    continue
+                                                y_type = int(
+                                                    data.atomType[data.atoms[y_index]]
+                                                )
+                                                if (
+                                                    y_type == abs(ky)
+                                                    and covalent_map[y_index, z_index]
+                                                    == 1
+                                                ):
+                                                    zaxis = z_index
+                                                    xaxis = x_index
+                                                    yaxis = y_index
+                                                    hit = 4
+                                                    matched_itype = itype
+                    # assign multipole parameters via only a z-defining atom
+                    for itype in itypes:
+                        if hit != 0:
+                            break
+                        kz = int(self.kStrings["kz"][itype])
+                        kx = int(self.kStrings["kx"][itype])
+                        zaxis = -1
+                        xaxis = -1
+                        yaxis = -1
+                        neighbors = np.where(covalent_map[i_atom] == 1)[0]
+                        for z_index in neighbors:
+                            if hit != 0:
+                                break
+                            z_type = int(data.atomType[data.atoms[z_index]])
+                            if kx == 0 and z_type == abs(kz):
+                                zaxis = z_index
+                                hit = 5
+                                matched_itype = itype
+                    # assign multipole parameters via no connected atoms
+                    for itype in itypes:
+                        if hit != 0:
+                            break
+                        kz = int(self.kStrings["kz"][itype])
+                        zaxis = -1
+                        xaxis = -1
+                        yaxis = -1
+                        if kz == 0:
+                            hit = 6
+                            matched_itype = itype
+                    # add particle if there was a hit
+                    if hit != 0:
+                        map_atomtype[i_atom] = matched_itype
+                        self.axis_indices.append([zaxis, xaxis, yaxis])
+
+                        kz = int(self.kStrings["kz"][matched_itype])
+                        kx = int(self.kStrings["kx"][matched_itype])
+                        ky = int(self.kStrings["ky"][matched_itype])
+                        axisType = ZThenX
+                        if kz == 0:
+                            axisType = NoAxisType
+                        if kz != 0 and kx == 0:
+                            axisType = ZOnly
+                        if kz < 0 or kx < 0:
+                            axisType = Bisector
+                        if kx < 0 and ky < 0:
+                            axisType = ZBisect
+                        if kz < 0 and kx < 0 and ky < 0:
+                            axisType = ThreeFold
+                        self.axis_types.append(axisType)
+
+                    else:
+                        sys.exit("Atom %d not matched in forcefield!" % i_atom)
+
+                else:
+                    sys.exit("Atom %d not matched in forcefield!" % i_atom)
+            self.axis_indices = np.array(self.axis_indices)
+            self.axis_types = np.array(self.axis_types)
+        else:
+            self.axis_types = None
+            self.axis_indices = None
+
+        if "ethresh" in args:
+            self.ethresh = args["ethresh"]
 
-        self.axis_indices = np.array(map_axis_indices)
-        
-        # Finish data preparation
-        # -------------------------------------------------------------------------------------
-        # parameters should be ready: 
-        # geometric variables: positions, box
-        # atomic parameters: Q_local, c_list
-        # topological parameters: covalent_map, mScales, pScales, dScales
-        # general force field setting parameters: rc, ethresh, lmax, pmax
-        
         pme_force = ADMPPmeForce(
             box,
             self.axis_types,
@@ -433,24 +1007,34 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args):
             rc,
             self.ethresh,
             self.lmax,
-            self.lpol
+            self.lpol,
+            lpme=self.lpme
         )
-        self.params['U_ind'] = pme_force.U_ind
-
+        self.pme_force = pme_force
 
         def potential_fn(positions, box, pairs, params):
 
             mScales = params["mScales"]
-            Q_local = params["Q_local"]
-            
-
-            # positions, box, pairs, Q_local, mScales
+            Q_local = params["Q_local"][map_atomtype]
             if self.lpol:
                 pScales = params["pScales"]
                 dScales = params["dScales"]
-                U_ind = params["U_ind"]
-                return pme_force.get_energy(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, U_init=U_ind)
-            else: 
+                pol = params["pol"][map_atomtype]
+                tholes = params["tholes"][map_atomtype]
+
+                return pme_force.get_energy(
+                    positions,
+                    box,
+                    pairs,
+                    Q_local,
+                    pol,
+                    tholes,
+                    mScales,
+                    pScales,
+                    dScales,
+                    pme_force.U_ind,
+                )
+            else:
                 return pme_force.get_energy(positions, box, pairs, Q_local, mScales)
 
         self._jaxPotential = potential_fn
@@ -465,9 +1049,978 @@ def renderXML(self):
 app.forcefield.parsers["ADMPPmeForce"] = ADMPPmeGenerator.parseElement
 
 
+class HarmonicBondJaxGenerator:
+    def __init__(self, hamiltonian):
+        self.ff = hamiltonian
+        self.params = {"k": [], "length": []}
+        self._jaxPotential = None
+        self.types = []
+        self.typetexts = []
+
+    def registerBondType(self, bond):
+        typetxt = findAtomTypeTexts(bond, 2)
+        types = self.ff._findAtomTypes(bond, 2)
+        self.types.append(types)
+        self.typetexts.append(typetxt)
+        self.params["k"].append(float(bond["k"]))
+        self.params["length"].append(float(bond["length"]))  # length := r0
+
+    @staticmethod
+    def parseElement(element, hamiltonian):
+
+        """parse <HarmonicBondForce> section in XML file
+        
+            example: 
+            
+              <HarmonicBondForce>
+                <Bond type1="ow" type2="hw" length="0.09572000000000001" k="462750.3999999999"/>
+                <Bond type1="hw" type2="hw" length="0.15136000000000002" k="462750.3999999999"/>
+              <\HarmonicBondForce>
+        
+        """
+        generator = HarmonicBondJaxGenerator(hamiltonian)
+        hamiltonian.registerGenerator(generator)
+        for bondtype in element.findall("Bond"):
+            generator.registerBondType(bondtype.attrib)
+
+    def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args):
+        # jax it!
+        for k in self.params.keys():
+            self.params[k] = jnp.array(self.params[k])
+        self.types = np.array(self.types)
+
+        n_bonds = len(data.bonds)
+        # build map
+        map_atom1 = np.zeros(n_bonds, dtype=int)
+        map_atom2 = np.zeros(n_bonds, dtype=int)
+        map_param = np.zeros(n_bonds, dtype=int)
+        for i in range(n_bonds):
+            idx1 = data.bonds[i].atom1
+            idx2 = data.bonds[i].atom2
+            type1 = data.atomType[data.atoms[idx1]]
+            type2 = data.atomType[data.atoms[idx2]]
+            ifFound = False
+            for ii in range(len(self.types)):
+                if (type1 in self.types[ii][0] and type2 in self.types[ii][1]) or (
+                    type1 in self.types[ii][1] and type2 in self.types[ii][0]
+                ):
+                    map_atom1[i] = idx1
+                    map_atom2[i] = idx2
+                    map_param[i] = ii
+                    ifFound = True
+                    break
+            if not ifFound:
+                raise BaseException("No parameter for bond %i - %i" % (idx1, idx2))
+
+        bforce = HarmonicBondJaxForce(map_atom1, map_atom2, map_param)
+
+        def potential_fn(positions, box, pairs, params):
+            return bforce.get_energy(
+                positions, box, pairs, params["k"], params["length"]
+            )
+
+        self._jaxPotential = potential_fn
+        # self._top_data = data
+
+    def getJaxPotential(self):
+        return self._jaxPotential
+
+    def renderXML(self):
+        # generate xml force field file
+        finfo = XMLNodeInfo("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
+
+
+
+# register all parsers
+app.forcefield.parsers["HarmonicBondForce"] = HarmonicBondJaxGenerator.parseElement
+
+
+class HarmonicAngleJaxGenerator:
+    def __init__(self, hamiltonian):
+        self.ff = hamiltonian
+        self.params = {"k": [], "angle": []}
+        self._jaxPotential = None
+        self.types = []
+
+    def registerAngleType(self, angle):
+        types = self.ff._findAtomTypes(angle, 3)
+        self.types.append(types)
+        self.params["k"].append(float(angle["k"]))
+        self.params["angle"].append(float(angle["angle"]))
+
+    @staticmethod
+    def parseElement(element, hamiltonian):
+        """ parse <HarmonicAngleForce> section in XML file
+
+            example:
+              <HarmonicAngleForce>
+                <Angle type1="hw" type2="ow" type3="hw" angle="1.8242181341844732" k="836.8000000000001"/>
+                <Angle type1="hw" type2="hw" type3="ow" angle="2.2294835864975564" k="0.0"/>
+              <\HarmonicAngleForce>
+
+        """
+        generator = HarmonicAngleJaxGenerator(hamiltonian)
+        hamiltonian.registerGenerator(generator)
+        for bondtype in element.findall("Angle"):
+            generator.registerAngleType(bondtype.attrib)
+
+    def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args):
+
+        # jax it!
+        for k in self.params.keys():
+            self.params[k] = jnp.array(self.params[k])
+        self.types = np.array(self.types)
+
+        n_angles = len(data.angles)
+        # 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):
+            idx1 = data.angles[i][0]
+            idx2 = data.angles[i][1]
+            idx3 = data.angles[i][2]
+            type1 = data.atomType[data.atoms[idx1]]
+            type2 = data.atomType[data.atoms[idx2]]
+            type3 = data.atomType[data.atoms[idx3]]
+            ifFound = False
+            for ii in range(len(self.types)):
+                if type2 in self.types[ii][1]:
+                    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
+                        ifFound = True
+                        break
+            if not ifFound:
+                raise BaseException(
+                    "No parameter for angle %i - %i - %i" % (idx1, idx2, idx3)
+                )
+
+        aforce = HarmonicAngleJaxForce(map_atom1, map_atom2, map_atom3, map_param)
+
+        def potential_fn(positions, box, pairs, params):
+            return aforce.get_energy(
+                positions, box, pairs, params["k"], params["angle"]
+            )
+
+        self._jaxPotential = potential_fn
+        # self._top_data = data
+
+    def getJaxPotential(self):
+        return self._jaxPotential
+
+    def renderXML(self):
+        # generate xml force field file
+        pass
+
+
+# register all parsers
+app.forcefield.parsers["HarmonicAngleForce"] = HarmonicAngleJaxGenerator.parseElement
+
+
+def _matchImproper(data, torsion, generator):
+    type1 = data.atomType[data.atoms[torsion[0]]]
+    type2 = data.atomType[data.atoms[torsion[1]]]
+    type3 = data.atomType[data.atoms[torsion[2]]]
+    type4 = data.atomType[data.atoms[torsion[3]]]
+    wildcard = generator.ff._atomClasses[""]
+    match = None
+    for tordef in generator.improper:
+        types1 = tordef.types1
+        types2 = tordef.types2
+        types3 = tordef.types3
+        types4 = tordef.types4
+        hasWildcard = wildcard in (types1, types2, types3, types4)
+        if match is not None and hasWildcard:
+            # Prefer specific definitions over ones with wildcards
+            continue
+        if type1 in types1:
+            for (t2, t3, t4) in itertools.permutations(
+                ((type2, 1), (type3, 2), (type4, 3))
+            ):
+                if t2[0] in types2 and t3[0] in types3 and t4[0] in types4:
+                    if tordef.ordering == "default":
+                        # Workaround to be more consistent with AMBER.  It uses wildcards to define most of its
+                        # impropers, which leaves the ordering ambiguous.  It then follows some bizarre rules
+                        # to pick the order.
+                        a1 = torsion[t2[1]]
+                        a2 = torsion[t3[1]]
+                        e1 = data.atoms[a1].element
+                        e2 = data.atoms[a2].element
+                        if e1 == e2 and a1 > a2:
+                            (a1, a2) = (a2, a1)
+                        elif e1 != elem.carbon and (
+                            e2 == elem.carbon or e1.mass < e2.mass
+                        ):
+                            (a1, a2) = (a2, a1)
+                        match = (a1, a2, torsion[0], torsion[t4[1]], tordef)
+                        break
+                    elif tordef.ordering == "charmm":
+                        if hasWildcard:
+                            # Workaround to be more consistent with AMBER.  It uses wildcards to define most of its
+                            # impropers, which leaves the ordering ambiguous.  It then follows some bizarre rules
+                            # to pick the order.
+                            a1 = torsion[t2[1]]
+                            a2 = torsion[t3[1]]
+                            e1 = data.atoms[a1].element
+                            e2 = data.atoms[a2].element
+                            if e1 == e2 and a1 > a2:
+                                (a1, a2) = (a2, a1)
+                            elif e1 != elem.carbon and (
+                                e2 == elem.carbon or e1.mass < e2.mass
+                            ):
+                                (a1, a2) = (a2, a1)
+                            match = (a1, a2, torsion[0], torsion[t4[1]], tordef)
+                        else:
+                            # There are no wildcards, so the order is unambiguous.
+                            match = (
+                                torsion[0],
+                                torsion[t2[1]],
+                                torsion[t3[1]],
+                                torsion[t4[1]],
+                                tordef,
+                            )
+                        break
+                    elif tordef.ordering == "amber":
+                        # topology atom indexes
+                        a2 = torsion[t2[1]]
+                        a3 = torsion[t3[1]]
+                        a4 = torsion[t4[1]]
+                        # residue indexes
+                        r2 = data.atoms[a2].residue.index
+                        r3 = data.atoms[a3].residue.index
+                        r4 = data.atoms[a4].residue.index
+                        # template atom indexes
+                        ta2 = data.atomTemplateIndexes[data.atoms[a2]]
+                        ta3 = data.atomTemplateIndexes[data.atoms[a3]]
+                        ta4 = data.atomTemplateIndexes[data.atoms[a4]]
+                        # elements
+                        e2 = data.atoms[a2].element
+                        e3 = data.atoms[a3].element
+                        e4 = data.atoms[a4].element
+                        if not hasWildcard:
+                            if t2[0] == t4[0] and (r2 > r4 or (r2 == r4 and ta2 > ta4)):
+                                (a2, a4) = (a4, a2)
+                                r2 = data.atoms[a2].residue.index
+                                r4 = data.atoms[a4].residue.index
+                                ta2 = data.atomTemplateIndexes[data.atoms[a2]]
+                                ta4 = data.atomTemplateIndexes[data.atoms[a4]]
+                            if t3[0] == t4[0] and (r3 > r4 or (r3 == r4 and ta3 > ta4)):
+                                (a3, a4) = (a4, a3)
+                                r3 = data.atoms[a3].residue.index
+                                r4 = data.atoms[a4].residue.index
+                                ta3 = data.atomTemplateIndexes[data.atoms[a3]]
+                                ta4 = data.atomTemplateIndexes[data.atoms[a4]]
+                            if t2[0] == t3[0] and (r2 > r3 or (r2 == r3 and ta2 > ta3)):
+                                (a2, a3) = (a3, a2)
+                        else:
+                            if e2 == e4 and (r2 > r4 or (r2 == r4 and ta2 > ta4)):
+                                (a2, a4) = (a4, a2)
+                                r2 = data.atoms[a2].residue.index
+                                r4 = data.atoms[a4].residue.index
+                                ta2 = data.atomTemplateIndexes[data.atoms[a2]]
+                                ta4 = data.atomTemplateIndexes[data.atoms[a4]]
+                            if e3 == e4 and (r3 > r4 or (r3 == r4 and ta3 > ta4)):
+                                (a3, a4) = (a4, a3)
+                                r3 = data.atoms[a3].residue.index
+                                r4 = data.atoms[a4].residue.index
+                                ta3 = data.atomTemplateIndexes[data.atoms[a3]]
+                                ta4 = data.atomTemplateIndexes[data.atoms[a4]]
+                            if r2 > r3 or (r2 == r3 and ta2 > ta3):
+                                (a2, a3) = (a3, a2)
+                        match = (a2, a3, torsion[0], a4, tordef)
+                        break
+
+    return match
+
+
+class PeriodicTorsion(object):
+    """A PeriodicTorsion records the information for a periodic torsion definition."""
+
+    def __init__(self, types):
+        self.types1 = types[0]
+        self.types2 = types[1]
+        self.types3 = types[2]
+        self.types4 = types[3]
+        self.periodicity = []
+        self.phase = []
+        self.k = []
+        self.points = []
+        self.ordering = "default"
+
+
+def _parseTorsion(ff, attrib):
+    """Parse the node defining a torsion."""
+    types = ff._findAtomTypes(attrib, 4)
+    if None in types:
+        return None
+    torsion = PeriodicTorsion(types)
+    index = 1
+    while "phase%d" % index in attrib:
+        torsion.periodicity.append(int(attrib["periodicity%d" % index]))
+        torsion.phase.append(float(attrib["phase%d" % index]))
+        torsion.k.append(float(attrib["k%d" % index]))
+        index += 1
+        torsion.points.append(-1)
+    return torsion
+
+
+class PeriodicTorsionJaxGenerator(object):
+    """A PeriodicTorsionGenerator constructs a PeriodicTorsionForce."""
+
+    def __init__(self, hamiltonian):
+        self.ff = hamiltonian
+        self.p_types = []
+        self.i_types = []
+        self.params = {
+            "k1_p": [],
+            "psi1_p": [],
+            "k2_p": [],
+            "psi2_p": [],
+            "k3_p": [],
+            "psi3_p": [],
+            "k4_p": [],
+            "psi4_p": [],
+            "k1_i": [],
+            "psi1_i": [],
+            "k2_i": [],
+            "psi2_i": [],
+            "k3_i": [],
+            "psi3_i": [],
+            "k4_i": [],
+            "psi4_i": [],
+        }
+        self.proper = []
+        self.improper = []
+        self.propersForAtomType = defaultdict(set)
+
+    def registerProperTorsion(self, parameters):
+        torsion = _parseTorsion(self.ff, parameters)
+        if torsion is not None:
+            index = len(self.proper)
+            self.proper.append(torsion)
+            for t in torsion.types2:
+                self.propersForAtomType[t].add(index)
+            for t in torsion.types3:
+                self.propersForAtomType[t].add(index)
+
+    def registerImproperTorsion(self, parameters, ordering="default"):
+        torsion = _parseTorsion(self.ff, parameters)
+        if torsion is not None:
+            if ordering in ["default", "charmm", "amber"]:
+                torsion.ordering = ordering
+            else:
+                raise ValueError(
+                    "Illegal ordering type %s for improper torsion %s"
+                    % (ordering, torsion)
+                )
+            self.improper.append(torsion)
+
+    @staticmethod
+    def parseElement(element, ff):
+        """ parse <PeriodicTorsionForce> section in XML file
+        
+            example: 
+            
+              <PeriodicTorsionForce ordering="amber">
+                <Proper type1="" type2="c" type3="c" type4="" periodicity1="2" phase1="3.141592653589793" k1="1.2552"/>
+                <Proper type1="" type2="c" type3="c1" type4="" periodicity1="2" phase1="3.141592653589793" k1="0.0"/>
+            </PeriodicTorsionForce>
+
+        """
+        existing = [f for f in ff._forces if isinstance(f, PeriodicTorsionJaxGenerator)]
+        if len(existing) == 0:
+            generator = PeriodicTorsionJaxGenerator(ff)
+            ff.registerGenerator(generator)
+        else:
+            generator = existing[0]
+        for torsion in element.findall("Proper"):
+            generator.registerProperTorsion(torsion.attrib)
+        for torsion in element.findall("Improper"):
+            if "ordering" in element.attrib:
+                generator.registerImproperTorsion(
+                    torsion.attrib, element.attrib["ordering"]
+                )
+            else:
+                generator.registerImproperTorsion(torsion.attrib)
+
+    def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args):
+
+        # pump proper params
+        for tor in self.proper:
+            for i in range(len(tor.phase)):
+                if tor.periodicity[i] == 1:
+                    self.params["k1_p"].append(tor.k[i])
+                    self.params["psi1_p"].append(tor.phase[i])
+                    tor.points[i] = len(self.params["k1_p"]) - 1
+                if tor.periodicity[i] == 2:
+                    self.params["k2_p"].append(tor.k[i])
+                    self.params["psi2_p"].append(tor.phase[i])
+                    tor.points[i] = len(self.params["k2_p"]) - 1
+                if tor.periodicity[i] == 3:
+                    self.params["k3_p"].append(tor.k[i])
+                    self.params["psi3_p"].append(tor.phase[i])
+                    tor.points[i] = len(self.params["k3_p"]) - 1
+                if tor.periodicity[i] == 4:
+                    self.params["k4_p"].append(tor.k[i])
+                    self.params["psi4_p"].append(tor.phase[i])
+                    tor.points[i] = len(self.params["k4_p"]) - 1
+        # pump impr params
+        for tor in self.improper:
+            for i in range(len(tor.phase)):
+                if tor.periodicity[i] == 1:
+                    self.params["k1_i"].append(tor.k[i])
+                    self.params["psi1_i"].append(tor.phase[i])
+                    tor.points[i] = len(self.params["k1_i"]) - 1
+                if tor.periodicity[i] == 2:
+                    self.params["k2_i"].append(tor.k[i])
+                    self.params["psi2_i"].append(tor.phase[i])
+                    tor.points[i] = len(self.params["k2_i"]) - 1
+                if tor.periodicity[i] == 3:
+                    self.params["k3_i"].append(tor.k[i])
+                    self.params["psi3_i"].append(tor.phase[i])
+                    tor.points[i] = len(self.params["k3_i"]) - 1
+                if tor.periodicity[i] == 4:
+                    self.params["k4_i"].append(tor.k[i])
+                    self.params["psi4_i"].append(tor.phase[i])
+                    tor.points[i] = len(self.params["k4_i"]) - 1
+
+        # jax it!
+        for k in self.params.keys():
+            self.params[k] = jnp.array(self.params[k])
+
+        map_a1_1_p = []
+        map_a2_1_p = []
+        map_a3_1_p = []
+        map_a4_1_p = []
+        prm1_p = []
+        map_a1_2_p = []
+        map_a2_2_p = []
+        map_a3_2_p = []
+        map_a4_2_p = []
+        prm2_p = []
+        map_a1_3_p = []
+        map_a2_3_p = []
+        map_a3_3_p = []
+        map_a4_3_p = []
+        prm3_p = []
+        map_a1_4_p = []
+        map_a2_4_p = []
+        map_a3_4_p = []
+        map_a4_4_p = []
+        prm4_p = []
+
+        wildcard = self.ff._atomClasses[""]
+        proper_cache = {}
+        for torsion in data.propers:
+            type1, type2, type3, type4 = [
+                data.atomType[data.atoms[torsion[i]]] for i in range(4)
+            ]
+            sig = (type1, type2, type3, type4)
+            sig = frozenset((sig, sig[::-1]))
+            match = proper_cache.get(sig, None)
+            if match == -1:
+                continue
+            if match is None:
+                for index in self.propersForAtomType[type2]:
+                    tordef = self.proper[index]
+                    types1 = tordef.types1
+                    types2 = tordef.types2
+                    types3 = tordef.types3
+                    types4 = tordef.types4
+                    if (
+                        type2 in types2
+                        and type3 in types3
+                        and type4 in types4
+                        and type1 in types1
+                    ) or (
+                        type2 in types3
+                        and type3 in types2
+                        and type4 in types1
+                        and type1 in types4
+                    ):
+                        hasWildcard = wildcard in (types1, types2, types3, types4)
+                        if (
+                            match is None or not hasWildcard
+                        ):  # Prefer specific definitions over ones with wildcards
+                            match = tordef
+                        if not hasWildcard:
+                            break
+                if match is None:
+                    proper_cache[sig] = -1
+                else:
+                    proper_cache[sig] = match
+            if match is not None:
+                for i in range(len(match.phase)):
+                    if match.k[i] != 0:
+                        if match.periodicity[i] == 1:
+                            map_a1_1_p.append(torsion[0])
+                            map_a2_1_p.append(torsion[1])
+                            map_a3_1_p.append(torsion[2])
+                            map_a4_1_p.append(torsion[3])
+                            prm1_p.append(match.points[i])
+                            assert match.points[i] != -1
+                        if match.periodicity[i] == 2:
+                            map_a1_2_p.append(torsion[0])
+                            map_a2_2_p.append(torsion[1])
+                            map_a3_2_p.append(torsion[2])
+                            map_a4_2_p.append(torsion[3])
+                            prm2_p.append(match.points[i])
+                            assert match.points[i] != -1
+                        if match.periodicity[i] == 3:
+                            map_a1_3_p.append(torsion[0])
+                            map_a2_3_p.append(torsion[1])
+                            map_a3_3_p.append(torsion[2])
+                            map_a4_3_p.append(torsion[3])
+                            prm3_p.append(match.points[i])
+                            assert match.points[i] != -1
+                        if match.periodicity[i] == 4:
+                            map_a1_4_p.append(torsion[0])
+                            map_a2_4_p.append(torsion[1])
+                            map_a3_4_p.append(torsion[2])
+                            map_a4_4_p.append(torsion[3])
+                            prm4_p.append(match.points[i])
+                            assert match.points[i] != -1
+
+        map_a1_1_i = []
+        map_a2_1_i = []
+        map_a3_1_i = []
+        map_a4_1_i = []
+        prm1_i = []
+        map_a1_2_i = []
+        map_a2_2_i = []
+        map_a3_2_i = []
+        map_a4_2_i = []
+        prm2_i = []
+        map_a1_3_i = []
+        map_a2_3_i = []
+        map_a3_3_i = []
+        map_a4_3_i = []
+        prm3_i = []
+        map_a1_4_i = []
+        map_a2_4_i = []
+        map_a3_4_i = []
+        map_a4_4_i = []
+        prm4_i = []
+
+        impr_cache = {}
+        for torsion in data.impropers:
+            t1, t2, t3, t4 = [data.atomType[data.atoms[torsion[i]]] for i in range(4)]
+            sig = (t1, t2, t3, t4)
+            match = impr_cache.get(sig, None)
+            if match == -1:
+                # Previously checked, and doesn't appear in the database
+                continue
+            elif match:
+                i1, i2, i3, i4, tordef = match
+                a1, a2, a3, a4 = (torsion[i] for i in (i1, i2, i3, i4))
+                match = (a1, a2, a3, a4, tordef)
+            if match is None:
+                match = _matchImproper(data, torsion, self)
+                if match is not None:
+                    order = match[:4]
+                    i1, i2, i3, i4 = tuple(torsion.index(a) for a in order)
+                    impr_cache[sig] = (i1, i2, i3, i4, match[-1])
+                else:
+                    impr_cache[sig] = -1
+            if match is not None:
+                (a1, a2, a3, a4, tordef) = match
+                for i in range(len(tordef.phase)):
+                    if tordef.k[i] != 0:
+                        if tordef.periodicity[i] == 1:
+                            map_a1_1_i.append(a1)
+                            map_a2_1_i.append(a2)
+                            map_a3_1_i.append(a3)
+                            map_a4_1_i.append(a4)
+                            prm1_i.append(tordef.points[i])
+                            assert tordef.points[i] != -1
+                        if tordef.periodicity[i] == 2:
+                            map_a1_2_i.append(a1)
+                            map_a2_2_i.append(a2)
+                            map_a3_2_i.append(a3)
+                            map_a4_2_i.append(a4)
+                            prm2_i.append(tordef.points[i])
+                            assert tordef.points[i] != -1
+                        if tordef.periodicity[i] == 3:
+                            map_a1_3_i.append(a1)
+                            map_a2_3_i.append(a2)
+                            map_a3_3_i.append(a3)
+                            map_a4_3_i.append(a4)
+                            prm3_i.append(tordef.points[i])
+                            assert tordef.points[i] != -1
+                        if tordef.periodicity[i] == 4:
+                            map_a1_4_i.append(a1)
+                            map_a2_4_i.append(a2)
+                            map_a3_4_i.append(a3)
+                            map_a4_4_i.append(a4)
+                            prm4_i.append(tordef.points[i])
+                            assert tordef.points[i] != -1
+
+        map_a1_1_p = np.array(map_a1_1_p, dtype=int)
+        map_a2_1_p = np.array(map_a2_1_p, dtype=int)
+        map_a3_1_p = np.array(map_a3_1_p, dtype=int)
+        map_a4_1_p = np.array(map_a4_1_p, dtype=int)
+        map_a1_2_p = np.array(map_a1_2_p, dtype=int)
+        map_a2_2_p = np.array(map_a2_2_p, dtype=int)
+        map_a3_2_p = np.array(map_a3_2_p, dtype=int)
+        map_a4_2_p = np.array(map_a4_2_p, dtype=int)
+        map_a1_3_p = np.array(map_a1_3_p, dtype=int)
+        map_a2_3_p = np.array(map_a2_3_p, dtype=int)
+        map_a3_3_p = np.array(map_a3_3_p, dtype=int)
+        map_a4_3_p = np.array(map_a4_3_p, dtype=int)
+        map_a1_4_p = np.array(map_a1_4_p, dtype=int)
+        map_a2_4_p = np.array(map_a2_4_p, dtype=int)
+        map_a3_4_p = np.array(map_a3_4_p, dtype=int)
+        map_a4_4_p = np.array(map_a4_4_p, dtype=int)
+        prm1_p = np.array(prm1_p, dtype=int)
+        prm2_p = np.array(prm2_p, dtype=int)
+        prm3_p = np.array(prm3_p, dtype=int)
+        prm4_p = np.array(prm4_p, dtype=int)
+
+        map_a1_1_i = np.array(map_a1_1_i, dtype=int)
+        map_a2_1_i = np.array(map_a2_1_i, dtype=int)
+        map_a3_1_i = np.array(map_a3_1_i, dtype=int)
+        map_a4_1_i = np.array(map_a4_1_i, dtype=int)
+        map_a1_2_i = np.array(map_a1_2_i, dtype=int)
+        map_a2_2_i = np.array(map_a2_2_i, dtype=int)
+        map_a3_2_i = np.array(map_a3_2_i, dtype=int)
+        map_a4_2_i = np.array(map_a4_2_i, dtype=int)
+        map_a1_3_i = np.array(map_a1_3_i, dtype=int)
+        map_a2_3_i = np.array(map_a2_3_i, dtype=int)
+        map_a3_3_i = np.array(map_a3_3_i, dtype=int)
+        map_a4_3_i = np.array(map_a4_3_i, dtype=int)
+        map_a1_4_i = np.array(map_a1_4_i, dtype=int)
+        map_a2_4_i = np.array(map_a2_4_i, dtype=int)
+        map_a3_4_i = np.array(map_a3_4_i, dtype=int)
+        map_a4_4_i = np.array(map_a4_4_i, dtype=int)
+        prm1_i = np.array(prm1_i, dtype=int)
+        prm2_i = np.array(prm2_i, dtype=int)
+        prm3_i = np.array(prm3_i, dtype=int)
+        prm4_i = np.array(prm4_i, dtype=int)
+
+        prop1 = PeriodicTorsionJaxForce(
+            map_a1_1_p, map_a2_1_p, map_a3_1_p, map_a4_1_p, prm1_p, 1
+        )
+        prop2 = PeriodicTorsionJaxForce(
+            map_a1_2_p, map_a2_2_p, map_a3_2_p, map_a4_2_p, prm2_p, 2
+        )
+        prop3 = PeriodicTorsionJaxForce(
+            map_a1_3_p, map_a2_3_p, map_a3_3_p, map_a4_3_p, prm3_p, 3
+        )
+        prop4 = PeriodicTorsionJaxForce(
+            map_a1_4_p, map_a2_4_p, map_a3_4_p, map_a4_4_p, prm4_p, 4
+        )
+
+        impr1 = PeriodicTorsionJaxForce(
+            map_a1_1_i, map_a2_1_i, map_a3_1_i, map_a4_1_i, prm1_i, 1
+        )
+        impr2 = PeriodicTorsionJaxForce(
+            map_a1_2_i, map_a2_2_i, map_a3_2_i, map_a4_2_i, prm2_i, 2
+        )
+        impr3 = PeriodicTorsionJaxForce(
+            map_a1_3_i, map_a2_3_i, map_a3_3_i, map_a4_3_i, prm3_i, 3
+        )
+        impr4 = PeriodicTorsionJaxForce(
+            map_a1_4_i, map_a2_4_i, map_a3_4_i, map_a4_4_i, prm4_i, 4
+        )
+
+        def potential_fn(positions, box, pairs, params):
+            p1e = prop1.get_energy(
+                positions, box, pairs, params["k1_p"], params["psi1_p"]
+            )
+            p2e = prop2.get_energy(
+                positions, box, pairs, params["k2_p"], params["psi2_p"]
+            )
+            p3e = prop3.get_energy(
+                positions, box, pairs, params["k3_p"], params["psi3_p"]
+            )
+            p4e = prop4.get_energy(
+                positions, box, pairs, params["k4_p"], params["psi4_p"]
+            )
+
+            i1e = impr1.get_energy(
+                positions, box, pairs, params["k1_i"], params["psi1_i"]
+            )
+            i2e = impr2.get_energy(
+                positions, box, pairs, params["k2_i"], params["psi2_i"]
+            )
+            i3e = impr3.get_energy(
+                positions, box, pairs, params["k3_i"], params["psi3_i"]
+            )
+            i4e = impr4.get_energy(
+                positions, box, pairs, params["k4_i"], params["psi4_i"]
+            )
+
+            return p1e + p2e + p3e + p4e + i1e + i2e + i3e + i4e
+
+        self._jaxPotential = potential_fn
+        # self._top_data = data
+
+    def getJaxPotential(self):
+        return self._jaxPotential
+
+    def renderXML(self):
+        # generate xml force field file
+        pass
+
+
+app.forcefield.parsers[
+    "PeriodicTorsionForce"
+] = PeriodicTorsionJaxGenerator.parseElement
+
+
+class NonbondJaxGenerator:
+
+    SCALETOL = 1e-5
+
+    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": [],
+            "epsilon": [],
+            "epsfix": [],
+            "sigfix": [],
+            "charge": [],
+            "coulomb14scale": [coulomb14scale],
+            "lj14scale": [lj14scale],
+        }
+        self.types = []
+        self.useAttributeFromResidue = []
+
+        # pre-configure constants
+        self.ethresh = 5e-4
+
+    def registerAtom(self, atom):
+        # use types in nb cards or resname+atomname in residue cards
+        types = self.ff._findAtomTypes(atom, 1)[0]
+        self.types.append(types)
+
+        for key in ["sigma", "epsilon", "charge"]:
+            if key not in self.useAttributeFromResidue:
+                self.params[key].append(float(atom[key]))
+
+    @staticmethod
+    def parseElement(element, ff):
+        """parse <NonbondedForce> section in XML file
+        
+        example:
+        
+          <NonbondedForce coulomb14scale="0.8333333333333334" lj14scale="0.5">
+              <UseAttributeFromResidue name="charge"/>
+              <Atom type="c" sigma="0.3315212309943831" epsilon="0.4133792"/>
+          </NonbondedForce>
+
+        """
+        existing = [f for f in ff._forces if isinstance(f, NonbondJaxGenerator)]
+
+        # TODO: useDispersionCorrection
+
+        if len(existing) == 0:
+            generator = NonbondJaxGenerator(
+                ff,
+                float(element.attrib["coulomb14scale"]),
+                float(element.attrib["lj14scale"]),
+                # useDispersionCorrection
+            )
+            ff.registerGenerator(generator)
+        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.')
+        excludedParams = [
+            node.attrib["name"] for node in element.findall("UseAttributeFromResidue")
+        ]
+        for eprm in excludedParams:
+            if eprm not in generator.useAttributeFromResidue:
+                generator.useAttributeFromResidue.append(eprm)
+        for atom in element.findall("Atom"):
+            generator.registerAtom(atom.attrib)
+
+    def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args):
+
+        methodMap = {
+            app.NoCutoff: "NoCutoff",
+            app.CutoffPeriodic: "CutoffPeriodic",
+            app.CutoffNonPeriodic: "CutoffNonPeriodic",
+            app.PME: "PME",
+        }
+        if nonbondedMethod not in methodMap:
+            raise ValueError("Illegal nonbonded method for NonbondedForce")
+        isNoCut = False
+        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])
+
+        mscales_coul = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0])  # mscale for PME
+        mscales_coul = mscales_coul.at[2].set(self.params["coulomb14scale"][0])
+        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]:
+            ifPBC = True
+        else:
+            ifPBC = False
+
+        # load LJ from types
+        map_lj = []
+        for atom in data.atoms:
+            types = data.atomType[atom]
+            ifFound = False
+            for ntp, tp in enumerate(self.types):
+                if types in tp:
+                    map_lj.append(ntp)
+                    ifFound = True
+                    break
+            if not ifFound:
+                raise mm.OpenMMException(
+                    "AtomType of %s mismatched in NonbondedForce" % (str(atom))
+                )
+        map_lj = np.array(map_lj, dtype=int)
+
+        self.ifChargeFromResidue = False
+        if "charge" in self.useAttributeFromResidue:
+            # load charge from residue cards
+            self.ifChargeFromResidue = True
+            chargeinfo = {}
+            for atom in data.atoms:
+                resname, aname = atom.residue.name, atom.name
+                prm = data.atomParameters[atom]
+                chargeinfo[resname + "+" + aname] = prm["charge"]
+            ckeys = [k for k in chargeinfo.keys()]
+            self.params["charge"] = [chargeinfo[k] for k in chargeinfo.keys()]
+            chargeidx = {}
+            for n, i in enumerate(ckeys):
+                chargeidx[i] = n
+            map_charge = []
+            for na in range(len(data.atoms)):
+                key = data.atoms[na].residue.name + "+" + data.atoms[na].name
+                if key in chargeidx:
+                    map_charge.append(chargeidx[key])
+            map_charge = np.array(map_charge, dtype=int)
+            self.params["charge"] = jnp.array(self.params["charge"])
+        else:
+            map_charge = map_lj
+
+        # nbfix!
+        map_nbfix = []
+        # implement it later
+        map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2))
+
+        colv_map = build_covalent_map(data, 6)
+
+        if unit.is_quantity(nonbondedCutoff):
+            r_cut = nonbondedCutoff.value_in_unit(unit.nanometer)
+        else:
+            r_cut = nonbondedCutoff
+        if "switchDistance" in args and args["switchDistance"] is not None:
+            r_switch = args["switchDistance"]
+            r_switch = (
+                r_switch
+                if not unit.is_quantity(r_switch)
+                else r_switch.value_in_unit(unit.nanometer)
+            )
+            ifSwitch = True
+        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,
+        )
+        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)
+        else:
+            coulforce = CoulombPMEForce(box, r_cut, self.ethresh, colv_map)
+
+        coulenergy = coulforce.generate_get_energy()
+
+        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)
+
+            return ljE + coulE
+
+        self._jaxPotential = potential_fn
+
+    def getJaxPotential(self):
+        return self._jaxPotential
+
+    def renderXML(self):
+        pass
+
+
+app.forcefield.parsers["NonbondedForce"] = NonbondJaxGenerator.parseElement
+
+
 class Hamiltonian(app.forcefield.ForceField):
-    def __init__(self, xmlname):
-        super().__init__(xmlname)
+    def __init__(self, *xmlnames):
+        super().__init__(*xmlnames)
+        # add a function to parse AtomTypes and Residues information
+        self._atomtypes = None
+        self._residues = None
         self._potentials = []
 
     def createPotential(
@@ -475,17 +2028,41 @@ def createPotential(
         topology,
         nonbondedMethod=app.NoCutoff,
         nonbondedCutoff=1.0 * unit.nanometer,
+        **args
     ):
         system = self.createSystem(
-            topology, nonbondedMethod=nonbondedMethod, nonbondedCutoff=nonbondedCutoff
+            topology,
+            nonbondedMethod=nonbondedMethod,
+            nonbondedCutoff=nonbondedCutoff,
+            **args
         )
         # load_constraints_from_system_if_needed
         # create potentials
         for generator in self._forces:
-            potentialImpl = generator.getJaxPotential()
-            self._potentials.append(potentialImpl)
+            try:
+                potentialImpl = generator.getJaxPotential()
+                self._potentials.append(potentialImpl)
+            except:
+                pass
         return [p for p in self._potentials]
 
+    def render(self, filename):
+        root = ET.Element("ForceField")
+        forceInfos = [g.renderXML() for g in self._forces]
+        for finfo in forceInfos:
+            # create xml nodes
+            if finfo is not None:
+                node = ET.SubElement(root, finfo.name)
+                for key in finfo.attributes.keys():
+                    node.set(key, finfo.attributes[key])
+                for elem in finfo.elements:
+                    subnode = ET.SubElement(node, elem.name)
+                    for key in elem.attributes.keys():
+                        subnode.set(key, elem.attributes[key])
+
+        tree = ET.ElementTree(root)
+        tree.write(filename)
+
 
 if __name__ == "__main__":
     H = Hamiltonian("forcefield.xml")
diff --git a/docs/uder_guide/tutorial.md b/dmff/classical/__init__.py
similarity index 100%
rename from docs/uder_guide/tutorial.md
rename to dmff/classical/__init__.py
diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py
new file mode 100644
index 000000000..7051c3903
--- /dev/null
+++ b/dmff/classical/inter.py
@@ -0,0 +1,301 @@
+from dmff.admp.pairwise import distribute_scalar
+import jax.numpy as jnp
+from dmff.admp.pme import energy_pme, setup_ewald_parameters
+from dmff.admp.recip import generate_pme_recip
+from dmff.admp.spatial import v_pbc_shift
+import numpy as np
+import jax.numpy as jnp
+from 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
+
+
+class LennardJonesForce:
+    def __init__(
+        self,
+        r_switch,
+        r_cut,
+        map_prm,
+        map_nbfix,
+        colvmap,
+        isSwitch=False,
+        isPBC=True,
+        isNoCut=False,
+    ) -> 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
+        self.colvmap = colvmap
+
+    def generate_get_energy(self):
+        def get_LJ_energy(dr_vec, sig, eps, box):
+            if self.ifPBC:
+                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]
+
+            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 * (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):
+
+            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
+
+            E_inter = get_LJ_energy(dr_vec, sig, eps_scale, box)
+
+            return jnp.sum(E_inter)
+
+        return get_energy
+
+
+class CoulNoCutoffForce:
+    # E=\frac{{q}_{1}{q}_{2}}{4\pi\epsilon_0\epsilon_1 r}
+
+    def __init__(self, map_prm, colvmap, epsilon_1=1.0) -> None:
+
+        self.eps_1 = epsilon_1
+        self.map_prm = map_prm
+        self.colvmap = colvmap
+
+    def generate_get_energy(self):
+        def get_coul_energy(dr_vec, chrgprod, box):
+            dr_norm = jnp.linalg.norm(dr_vec, axis=1)
+
+            dr_inv = 1.0 / dr_norm
+            E = chrgprod * ONE_4PI_EPS0 / self.eps_1 * dr_inv
+
+            return E
+
+        def get_energy(positions, box, pairs, charges, mscales):
+
+            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]]
+            charge0 = charges[chrg_map0]
+            charge1 = charges[chrg_map1]
+            chrgprod = charge0 * charge1
+            chrgprod_scale = chrgprod * mscale_pair
+            dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]]
+
+            E_inter = get_coul_energy(dr_vec, chrgprod_scale, box)
+
+            return jnp.sum(E_inter) 
+
+        return get_energy
+
+
+class CoulReactionFieldForce:
+    # E=\frac{{q}_{1}{q}_{2}}{4\pi\epsilon_0\epsilon_1}\left(\frac{1}{r}+{k}_{\mathit{rf}}{r}^{2}-{c}_{\mathit{rf}}\right)
+    def __init__(
+        self,
+        r_cut,
+        map_prm,
+        colvmap,
+        epsilon_1=1.0,
+        epsilon_solv=78.5,
+        isPBC=True,
+    ) -> None:
+
+        self.r_cut = r_cut
+        self.krf = (1.0 / r_cut ** 3) * (epsilon_solv - 1) / (2.0 * epsilon_solv + 1)
+        self.crf = (1.0 / r_cut) * 3.0 * epsilon_solv / (2.0 * epsilon_solv + 1)
+        self.exp_solv = epsilon_solv
+        self.eps_1 = epsilon_1
+        self.map_prm = map_prm
+        self.colvmap = colvmap
+        self.ifPBC = isPBC
+
+    def generate_get_energy(self):
+        def get_rf_energy(dr_vec, chrgprod, box):
+            if self.ifPBC:
+                dr_vec = v_pbc_shift(dr_vec, box, jnp.linalg.inv(box))
+            dr_norm = jnp.linalg.norm(dr_vec, axis=1)
+            chrgprod = chrgprod[dr_norm <= self.r_cut]
+            dr_norm = dr_norm[dr_norm <= self.r_cut]
+
+            dr_inv = 1.0 / dr_norm
+            E = (
+                chrgprod
+                * ONE_4PI_EPS0
+                / self.eps_1
+                * (dr_inv + self.krf * dr_norm * dr_norm - self.crf)
+            )
+
+            return E
+
+        def get_energy(positions, box, pairs, charges, mscales):
+
+            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]]
+            charge0 = charges[chrg_map0]
+            charge1 = charges[chrg_map1]
+            chrgprod = charge0 * charge1
+            chrgprod_scale = chrgprod * mscale_pair
+            dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]]
+
+            E_inter = get_rf_energy(dr_vec, chrgprod_scale, box)
+
+            return jnp.sum(E_inter)
+
+        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 generate_get_energy(self):
+        def get_energy(positions, box, pairs, Q, mScales):
+
+            return energy_pme(
+                positions,
+                box,
+                pairs,
+                Q,
+                None,
+                None,
+                None,
+                mScales,
+                None,
+                None,
+                self.covalent_map,
+                None,
+                self.pme_recip,
+                self.kappa,
+                self.K1,
+                self.K2,
+                self.K3,
+                self.lmax,
+                False,
+            )
+
+        return get_energy
+
+    def refresh_calculator(self):
+
+        self.construct_local_frames = None
+        lmax = 0
+        self.pme_recip = generate_pme_recip(
+            Ck_1, self.kappa, False, self.pme_order, self.K1, self.K2, self.K3, lmax
+        )
+
+        self.get_energy = self.genreate_get_energy()
+
+        return
+
+
+if __name__ == "__main__":
+
+    # atoms: 0, 1, 2, 3
+    # exclusion: 0 - 1, 2 - 3
+    # nbfix: 0 - 3 (3., 0.3)
+    positions = jnp.array([[0, 0, 0], [1, 0, 0], [0, 1, 0], [1, 0, 1]], dtype=float)
+    p_ref = np.array([[0, 0, 0], [1, 0, 0], [0, 1, 0], [1, 0, 1]], dtype=float)
+
+    box = jnp.array([[10, 0, 0], [0, 10, 0], [0, 0, 10]])
+
+    pairs = np.array([[0, 1], [0, 2], [1, 2], [1, 3], [2, 3]])
+    covalent_map = np.array(
+        [[0, 1, 1, 0], [1, 0, 1, 1], [1, 1, 0, 1], [0, 1, 1, 0]]
+    )  # NOTE:not sure
+    pairs_ref = np.array([[0, 2], [0, 3], [1, 2], [1, 3]])
+
+    epsilon = jnp.array([1.0, 2.0])
+    sigma = jnp.array([0.5, 0.6])
+
+    map_prm = np.array([0, 0, 1, 1])
+    map_nbfix = np.array([[0, 3]])
+    epsfix = jnp.array([3.0])
+    sigfix = jnp.array([0.8])
+    map_exclusion = np.array([[0, 1], [2, 3]])
+    scale_exclusion = jnp.array([1.0, 1.0])
+    map_14 = np.array([[]])
+
+    lj = LennardJonesForce(0, 3, map_prm, map_nbfix, map_exclusion, scale_exclusion)
+    get_energy = lj.generate_get_energy()
+
+    E = get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix)
+
+    # Eref
+    eps0 = epsilon[map_prm[pairs_ref[:, 0]]]
+    eps1 = epsilon[map_prm[pairs_ref[:, 1]]]
+    sig0 = sigma[map_prm[pairs_ref[:, 0]]]
+    sig1 = sigma[map_prm[pairs_ref[:, 1]]]
+
+    eps = np.sqrt(eps0 * eps1)
+    sig = (sig0 + sig1) / 2.0
+    p0 = p_ref[pairs_ref[:, 0]]
+    p1 = p_ref[pairs_ref[:, 1]]
+    dr_vec = p1 - p0
+    dr = np.sqrt(np.power(dr_vec, 2).sum(axis=1))
+    sig_dr = sig / dr
+    Eref = 4.0 * eps * (np.power(sig_dr, 12) - np.power(sig_dr, 6))
+    Eref = Eref.sum()
+    dr_fix = p_ref[0] - p_ref[3]
+    dr_fix = np.sqrt((dr_fix * dr_fix).sum())
+    Eref += 4.0 * 3.0 * ((0.3 / dr_fix) ** 12 - (0.3 / dr_fix) ** 6)
+
+    print(E, "vs", Eref)
+    F = grad(get_energy)(positions, box, pairs, epsilon, sigma, epsfix, sigfix)
+    print(F)
+
+    # test PME
+    rc = 4
+    ethresh = 1e-4
+    mScales = np.array([1.0, 1.0, 1.0])
+    Q = np.array([0.1, 0.1])
+    pme = CoulombPMEForce(box, rc, ethresh)
+    get_energy = pme.generate_get_energy()
+    E = get_energy(positions, box, pairs, Q, mScales)
diff --git a/dmff/classical/intra.py b/dmff/classical/intra.py
new file mode 100644
index 000000000..48327d961
--- /dev/null
+++ b/dmff/classical/intra.py
@@ -0,0 +1,140 @@
+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
+
+
+def distance(p1v, p2v):
+    return jnp.sqrt(jnp.sum(jnp.power(p1v - p2v, 2), axis=1))
+
+
+def angle(p1v, p2v, p3v):
+    v1 = (p2v - p1v) / jnp.reshape(distance(p1v, p2v), (-1, 1))
+    v2 = (p2v - p3v) / jnp.reshape(distance(p2v, p3v), (-1, 1))
+    vxx = v1[:, 0] * v2[:, 0]
+    vyy = v1[:, 1] * v2[:, 1]
+    vzz = v1[:, 2] * v2[:, 2]
+    return jnp.arccos(vxx + vyy + vzz)
+
+
+def dihedral(i, j, k, l):
+    b1, b2, b3 = j - i, k - j, l - k
+
+    c1 = vmap(jnp.cross, (0, 0))(b2, b3)
+    c2 = vmap(jnp.cross, (0, 0))(b1, b2)
+
+    p1 = (b1 * c1).sum(-1)
+    p1 = p1 * jnp.sqrt((b2 * b2).sum(-1))
+    p2 = (c1 * c2).sum(-1)
+
+    r = vmap(jnp.arctan2, (0, 0))(p1, p2)
+    return r
+
+
+class HarmonicBondJaxForce:
+    def __init__(self, p1idx, p2idx, prmidx):
+        self.p1idx = p1idx
+        self.p2idx = p2idx
+        self.prmidx = prmidx
+        self.refresh_calculators()
+
+    def generate_get_energy(self):
+        def get_energy(positions, box, pairs, k, length):
+            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 get_energy
+
+    def update_env(self, attr, val):
+        """
+        Update the environment of the calculator
+        """
+        setattr(self, attr, val)
+        self.refresh_calculators()
+
+    def refresh_calculators(self):
+        """
+        refresh the energy and force calculators according to the current environment
+        """
+        self.get_energy = self.generate_get_energy()
+        self.get_forces = value_and_grad(self.get_energy)
+
+
+class HarmonicAngleJaxForce:
+    def __init__(self, p1idx, p2idx, p3idx, prmidx):
+        self.p1idx = p1idx
+        self.p2idx = p2idx
+        self.p3idx = p3idx
+        self.prmidx = prmidx
+        self.refresh_calculators()
+
+    def generate_get_energy(self):
+        def get_energy(positions, box, pairs, k, theta0):
+            p1 = positions[self.p1idx]
+            p2 = positions[self.p2idx]
+            p3 = positions[self.p3idx]
+            kprm = k[self.prmidx]
+            theta0prm = theta0[self.prmidx]
+            ang = angle(p1, p2, p3)
+            return jnp.sum(0.5 * kprm * jnp.power(ang - theta0prm, 2))
+
+        return get_energy
+
+    def update_env(self, attr, val):
+        """
+        Update the environment of the calculator
+        """
+        setattr(self, attr, val)
+        self.refresh_calculators()
+
+    def refresh_calculators(self):
+        """
+        refresh the energy and force calculators according to the current environment
+        """
+        self.get_energy = self.generate_get_energy()
+        self.get_forces = value_and_grad(self.get_energy)
+
+
+class PeriodicTorsionJaxForce:
+    def __init__(self, p1idx, p2idx, p3idx, p4idx, prmidx, order):
+        self.p1idx = p1idx
+        self.p2idx = p2idx
+        self.p3idx = p3idx
+        self.p4idx = p4idx
+        self.prmidx = prmidx
+        self.order = order
+        self.refresh_calculators()
+
+    def generate_get_energy(self):
+        def get_energy(positions, box, pairs, k, psi):
+            p1 = positions[self.p1idx]
+            p2 = positions[self.p2idx]
+            p3 = positions[self.p3idx]
+            p4 = positions[self.p4idx]
+            kp = k[self.prmidx]
+            psip = psi[self.prmidx]
+            dih = dihedral(p1, p2, p3, p4)
+            ener = kp * (1 + jnp.cos(self.order * dih - psip))
+            return jnp.sum(ener)
+
+        return get_energy
+
+    def update_env(self, attr, val):
+        """
+        Update the environment of the calculator
+        """
+        setattr(self, attr, val)
+        self.refresh_calculators()
+
+    def refresh_calculators(self):
+        """
+        refresh the energy and force calculators according to the current environment
+        """
+        self.get_energy = self.generate_get_energy()
+        self.get_forces = value_and_grad(self.get_energy)
diff --git a/dmff/settings.py b/dmff/settings.py
index fa2e2bd92..c7965bc2d 100644
--- a/dmff/settings.py
+++ b/dmff/settings.py
@@ -1,8 +1,9 @@
 from jax.config import config
 
-PRECISION = 'double'  # 'double'
+PRECISION = 'float'  # 'double'
 
 DO_JIT = True
 
 if PRECISION == 'double':
     config.update("jax_enable_x64", True)
+    
diff --git a/dmff/sgnn/__init__.py b/dmff/sgnn/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/dmff/sgnn/gnn.py b/dmff/sgnn/gnn.py
new file mode 100755
index 000000000..37d49a6ff
--- /dev/null
+++ b/dmff/sgnn/gnn.py
@@ -0,0 +1,177 @@
+#!/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
+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):
+        self.nn = nn
+        self.G = G
+        self.G.get_all_subgraphs(nn, typify=True)
+        self.G.prepare_subgraph_feature_calc()
+        params = OrderedDict()
+        key = jax.random.PRNGKey(seed)
+        params['w'] = jax.random.uniform(key)
+        self.n_layers = n_layers
+        self.sizes = sizes
+        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
+            params[nn_name + '.weight'] = []
+            params[nn_name + '.bias'] = []
+            for i_layer in range(n_layers):
+                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))
+                dim_in = dim_out
+        key, subkey = jax.random.split(key)
+        params['fc_final.weight'] = jnp.array(initializer(subkey, (1, dim_in)))
+        key, subkey = jax.random.split(key)
+        params['fc_final.bias'] = jax.random.uniform(subkey)
+        self.params = params
+        self.sigma = sigma
+        self.mu = mu
+
+        # generate the forward functions
+        @jit_condition(static_argnums=3)
+        def forward(positions, box, params, nn):
+            features = self.G.calc_subgraph_features(positions, box)
+
+            @jit_condition(static_argnums=())
+            @partial(vmap, in_axes=(0, None), out_axes=(0))
+            @partial(vmap, in_axes=(0, None), out_axes=(0))
+            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])
+                return f
+
+            @jit_condition(static_argnums=())
+            @partial(vmap, in_axes=(0, None), out_axes=(0))
+            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])
+                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']
+
+            # @jit_condition(static_argnums=(3))
+            @partial(vmap, in_axes=(0, 0, None, None), out_axes=(0))
+            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)]
+                    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) + \
+                        w * nb_connect0.dot(f_in[1:MAX_VALENCE, :]) / jnp.piecewise(nb0, [nb0<1e-5, nb0>=1e-5], [lambda x: jnp.array(1e-5), lambda x: x]) + \
+                        w * nb_connect1.dot(f_in[MAX_VALENCE:2*MAX_VALENCE-1, :])/ jnp.piecewise(nb1, [nb1<1e-5, nb1>=1e-5], [lambda x: jnp.array(1e-5), lambda x: x])
+                    return f
+
+            features = fc0(features, params)
+            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))
+
+        return
+
+
+    def load_params(self, ifn):
+        with open(ifn, 'rb') as ifile:
+            params = pickle.load(ifile)
+        for k in params.keys():
+            params[k] = jnp.array(params[k])
+        # transform format
+        keys = list(params.keys())
+        for i_nn in [0, 1]:
+            nn_name = 'fc%d'%i_nn
+            keys_weight = []
+            keys_bias = []
+            for k in keys:
+                if re.search(nn_name + '.[0-9]+.weight', k) is not None:
+                    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] = []
+            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))
+            # params[nn_name]
+        self.params = params
+        return 
+
+
+    def save_params(self, ofn):
+        # 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
+            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]
+        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
new file mode 100755
index 000000000..5bd529136
--- /dev/null
+++ b/dmff/sgnn/graph.py
@@ -0,0 +1,1139 @@
+#!/usr/bin/env python
+import sys
+import numpy as np
+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
+
+'''
+This module works on building graphs based on molecular topology
+'''
+
+# def spatial_dr_np(r0, r1, box, box_inv):
+#     if box is None:
+#         return r1 - r0
+#     else:
+#         dr = r1 - r0
+#         # do the pbc shift thing
+#         ds = np.dot(dr, box_inv)
+#         ds -= np.floor(ds + 0.5)
+#         dr = np.dot(ds, box)
+#         return dr
+
+# ATYPE_INDEX = {
+#         'H': 0,
+#         'C': 1,
+#         'N': 2,
+#         'O': 3,
+#         'S': 4
+#         }
+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
+        }
+
+# 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
+
+# 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()])
+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):
+        self.list_atom_elems = list_atom_elems
+        self.bonds = bonds
+        self.n_atoms = len(list_atom_elems)
+        self.positions = positions
+        self._build_connectivity()
+        self._get_valences()
+        self.set_internal_coords_indices()
+        self.box = box
+        if box is not None:
+            self.box_inv = jnp.linalg.inv(box)
+        else:
+            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
+        '''
+        self.box = box
+        self.box_inv = jnp.linalg.inv(box)
+        if hasattr(self, 'subgraphs'):
+            self._propagate_attr('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
+        '''
+        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
+        '''
+        # 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
+        '''
+        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 
+
+
+    def _get_valences(self):
+        '''
+        Generate the valence number of each atom in the graph
+        '''
+        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):
+        '''
+        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
+        '''
+        self.subgraphs = []
+        if type_center == 'atom':
+            for ia in range(self.n_atoms):
+                self.subgraphs.append(TopSubGraph(self, ib, nn, type_center))
+        elif type_center == 'bond':
+            # build a subgraph around each bond
+            for ib, b in enumerate(self.bonds):
+                self.subgraphs.append(TopSubGraph(self, ib, nn, type_center))
+        self.nn = nn
+        self.n_subgraphs = len(self.subgraphs)
+        if typify:
+            self.typify_all_subgraphs()
+        if typify and id_chiral:
+            for g in self.subgraphs:
+                g._add_chirality_labels()
+                # create permutation groups, and canonical orders for atoms
+                g.get_canonical_orders_wt_permutation_grps()
+        return
+
+
+    def _update_subgraph_positions(self):
+        '''
+        pass the positions in the parent graph to subgraphs
+        '''
+        for g in self.subgraphs:
+            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
+        '''
+        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
+        '''
+        if depth == 0:
+            return self.list_atom_elems[i]
+        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.sort()
+            if len(atype_nbs) == 0:
+                return atype
+            else:
+                atype = atype + '-(' + ','.join(atype_nbs) + ')'
+                return atype
+
+
+    def typify_all_atoms(self, depth=0):
+        '''
+        Typify all atoms in graph
+        '''
+        self.atom_types = []
+        for i in range(self.n_atoms):
+            self.atom_types.append(self.typify_atom(i, depth=depth))
+        self.atom_types = np.array(self.atom_types, dtype="object")
+        return
+
+
+    def typify_subgraph(self, i):
+        '''
+        Do typification to subgraph i
+        the depth is set to be 2*nn + 4, that is the largest possible size of subgraphs
+        '''
+        self.subgraphs[i].typify_all_atoms(depth=(2*self.nn+4))
+        return
+
+
+    def typify_all_subgraphs(self):
+        '''
+        Do typification to 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
+        It uses the position info to identify the chirality of the H
+        '''
+        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)])
+            flags1 = flags.sum(axis=1)
+            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]]
+                # swap l and m, such that tl < tm
+                if tl > tm:
+                    (l, m) = (m, l)
+                    tl, tm = np.array(self.atom_types, dtype="object")[[l, m]]
+                ri, rj, rk, rl, rm = self.positions[jnp.array([i, j, k, l, m])]
+                rij = pbc_shift(rj - ri, self.box, self.box_inv)
+                rkl = pbc_shift(rl - rk, self.box, self.box_inv)
+                rkm = pbc_shift(rm - rk, self.box, self.box_inv)
+                if jnp.dot(rij, jnp.cross(rkl, rkm)) > 0:
+                    self.atom_types[j] += 'R'
+                    self.atom_types[k] += 'L'
+                else:
+                    self.atom_types[j] += 'L'
+                    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
+        It records the atom indices for all ICs, and also the equilibrium bond lengths and angles
+        It sets the following attributes in the graph:
+        bonds, a0, angles, cos_a0, diheds
+        n_bonds, n_angles, n_diheds
+        '''
+        # bonds
+        self.bonds = np.array(self.bonds)
+        # equilibrium bond lengths
+        a0 = self.bonds[:, 0]
+        a1 = self.bonds[:, 1]
+        at0 = self.list_atom_elems[a0]
+        at1 = self.list_atom_elems[a1]
+        r0 = jnp.array([COVALENT_RADIUS[e0] for e0 in at0])
+        r1 = jnp.array([COVALENT_RADIUS[e1] for e1 in at1])
+        self.b0 = r0 + r1
+        self.n_bonds = len(self.bonds)
+
+        #angles
+        angles = []
+        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:]):
+                    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:
+                    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)
+                    elif valence == 2 and self.list_atom_elems[i] == 'N':
+                        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)
+                    elif valence == 3:
+                        cos_a0 = np.cos(120.00/180*np.pi)
+                    elif valence == 4:
+                        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
+        diheds = []
+        for ib in range(len(self.bonds)):
+            j, k = self.bonds[ib]
+            ilist = np.where(self.connectivity[j] == 1)[0]
+            llist = np.where(self.connectivity[k] == 1)[0]
+            for i in ilist:
+                if i == k:
+                    continue
+                for l in llist:
+                    if l == j:
+                        continue
+                    diheds.append([i, j, k, l])
+        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):
+            '''
+            Calculate the feature value of all ICs in the subgraph
+            This function meant to be exposed to external use, with jit and grad etc.
+            It relies on the following variables in Graph:
+            self.bonds, self.angles, self.diheds
+            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):
+                pos0 = pos[idx[0]]
+                pos1 = pos[idx[1]]
+                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):
+                rj = pos[idx[0]]
+                ri = pos[idx[1]]
+                rk = pos[idx[2]]
+                r_ij = pbc_shift(rj - ri, box, box_inv)
+                r_ik = pbc_shift(rk - ri, box, box_inv)
+                n_ij = jnp.linalg.norm(r_ij)
+                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):
+                ri = pos[idx[0]]
+                rj = pos[idx[1]]
+                rk = pos[idx[2]]
+                rl = pos[idx[3]]
+                r_jk = pbc_shift(rk - rj, box, box_inv)
+                r_ji = pbc_shift(ri - rj, box, box_inv)
+                r_kl = pbc_shift(rl - rk, box, box_inv)
+                r_kj = -r_jk
+                n1 = jnp.cross(r_jk, r_ji)
+                n2 = jnp.cross(r_kl, r_kj)
+                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.
+        Specifically, find out the indices mapping between feature elements and ICs
+
+        After preparing the varibles in all subgraphs, we stack all subgraphs along the first axis
+        After stacking, each row represents a fixed-order subgraph calculation
+        The total number of rows: Ntot = \sum_g N_p(g), with N_p(g) being the permutation number of subgraph g
+        Get these variables ready:
+        (kb = ['center', 'nb_bonds_0', 'nb_bonds_1'])
+        (kf = ['bonds', 'angles0', 'angles1', 'diheds'])
+        feature_atypes: (Ntot, 2*MAX_VALENCE-1, DIM_BOND_FEATURES_ATYPES)
+        feature_indices[kf]: (Ntot, 2*MAX_VALENCE-1, DIM_BOND_FEATURES_GEOM[kf])
+        nb_connect[kb]: (Ntot, MAX_VALENCE-1)
+        self.n_features: dimensionality of bond features
+
+        Also setup the following function:
+        self.calc_subgraph_features: 
+            pos (Na*3), box (3*3) -> features (Ntot*7*n_features)
+                The calculator for the Graph features.
+        '''
+        for g in self.subgraphs:
+            g.prepare_graph_feature_calc()
+        self.n_features_atypes = DIM_BOND_FEATURES_ATYPES
+        self.n_features_geom = DIM_BOND_FEATURES_GEOM_TOT
+        self.n_features = self.n_features_atypes + self.n_features_geom
+
+        # concatenate permutations
+        self.feature_atypes = {}
+        self.feature_indices = {}
+        if self.nn == 0:
+            bond_groups = ['center']
+        else:
+            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_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.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)])
+
+        # 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)
+        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)
+        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)
+
+        # 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])
+        @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.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'])
+
+
+    def write_xyz(self, file=None):
+        '''
+        Write the structure of the subgraph in xyz format
+        '''
+        if file is None:
+            ofile = sys.stdout
+        else:
+            ofile = open(file, 'w')
+        print(self.n_atoms, file=ofile)
+        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)
+        if file is not None:
+            ofile.close()
+
+
+class TopSubGraph(TopGraph):
+
+    def __init__(self, graph, i_center, nn, type_center='bond'):
+        '''
+        Find a subgraph within the graph, centered on a certain bond/atom
+        The size of the subgraph is determined by nn (# of neighbour searches around the center)
+        i_center defines the center, could be a bond, could be an atom
+        '''
+        self.list_atom_elems = []
+        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_parent2sub = {}
+        self.parent = graph
+        self.box = graph.box
+        self.box_inv = graph.box_inv
+        self.nn = nn
+        n_atoms = 0
+        if type_center == 'atom':
+            self.map_sub2parent.append(i_center)
+            self.map_parent2sub[i_center] = n_atoms
+            n_atoms += 1
+            self.list_atom_elems.append(graph.list_atom_elems[i_center])
+            self.valences.append(graph.valences[i_center])
+        elif type_center == 'bond':
+            b0 = graph.bonds[i_center]
+            for i in b0:
+                self.map_sub2parent.append(i)
+                self.map_parent2sub[i] = n_atoms
+                n_atoms += 1
+                self.list_atom_elems.append(graph.list_atom_elems[i])
+                self.valences.append(graph.valences[i])
+            # the first bond of the subgraph is always (0, 1), the central bond
+            self.bonds.append(np.array([0, 1]))
+        self.n_atoms = n_atoms
+
+        for n in range(nn+1):
+            self.add_neighbors()
+        self._build_connectivity()
+
+        self.map_sub2parent.append(-1)  # make sure sub2parent[-1] = -1
+        self.map_sub2parent = np.array(self.map_sub2parent)
+        self.positions = graph.positions[self.map_sub2parent]
+
+        return
+
+
+    # search one more layer of neighbours
+    def add_neighbors(self):
+        atoms_in_subgraph = list(self.map_parent2sub.keys())
+        n_atoms = self.n_atoms
+        for b in self.parent.bonds:
+            flags = np.array([not (i in atoms_in_subgraph) for i in b])
+            if np.sum(flags) == 1:
+                i_old = np.array(b)[[not f for f in flags]][0]
+                i_new = np.array(b)[flags][0]
+                self.list_atom_elems.append(self.parent.list_atom_elems[i_new])
+                self.positions.append(self.parent.positions[i_new])
+                self.valences.append(self.parent.valences[i_new])
+                self.map_sub2parent.append(i_new)
+                self.map_parent2sub[i_new] = n_atoms
+                bond = np.array([n_atoms, self.map_parent2sub[i_old]])
+                self.bonds.append(np.sort(bond))
+                n_atoms += 1
+        self.n_atoms = n_atoms
+        return 
+
+
+    def get_canonical_orders_wt_permutation_grps(self):
+        '''
+        This function sets up all the canonical orders for the atoms, based on existing 
+        atom typification (atom_types) information and the connection topology.
+        Specifically, it sets the following variables in the subgraph:
+
+        g.canonical_orders
+            All the orders that are symmetrically equivalent and nondistinguishable
+        g.maps_canonical_orders
+            The reverse mapping of the canonical orders (i.e., maps from atom indices to order)
+        g.n_permutation
+            Number of canonical orders
+        '''
+        # 'orders' is a queue that stores all the sequences
+        if self.atom_types[0] == self.atom_types[1]:
+            orders = [np.array([0, 1]), np.array([1, 0])]
+        else:
+            t0 = self.atom_types[0]
+            t1 = self.atom_types[1]
+            if t0 < t1:
+                orders = [np.array([0, 1])]
+            else:
+                orders = [np.array([1, 0])]
+        # generate permutations of indices according to the atypes
+        # atoms are sorted according to their types, and the atoms
+        # with the same type will be permuted
+        def permute_using_atypes(indices, atypes):
+            set_atypes = list(set(atypes))
+            set_atypes.sort()
+            sym_classes = {}
+            permutation_grps = []
+            for t in set_atypes:
+                sym_classes[t] = np.where(atypes==t)[0]
+                permutation_grps.append(indices[sym_classes[t]])
+            # permute, create index orders
+            indices_permutations = []
+            dict_indices_range = []
+            seg_permutations = []
+            for pseg in permutation_grps:
+                seg_permutations.append(list(permutations(pseg)))
+            pfull = []
+            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) 
+                seg_permutations = []
+                for i in order:
+                    js = np.where(self.connectivity[i])[0]
+                    # remove those already in sequence
+                    js = js[[not (j in order) for j in js]]
+                    if len(js) == 0:
+                        continue
+                    # now permute js
+                    atypes = np.array(self.atom_types)[js]
+                    new_orders = permute_using_atypes(js, atypes)
+                    seg_permutations.append(new_orders)
+                for p in product(*seg_permutations):
+                    orders.append(np.concatenate((order, np.concatenate(p))))
+            return 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):
+            orders = extend_orders(orders)
+        canonical_orders = np.array(orders)
+        maps_canonical_orders = []
+        for order in canonical_orders:
+            map_order = np.zeros(self.n_atoms, dtype=int)
+            for ii, i in enumerate(order):
+                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 
+        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):
+        '''
+        Get feature elements that label the atom types
+        For each atom, a vector is specified to mark its element
+        [1 0 0 0 0] is H
+        [0 1 0 0 0] is C
+        [0 0 1 0 0] is N
+        etc.
+        These vectors are then catenated according to the given canonical order
+        '''
+        indices_atoms_center = np.array(bond)
+        indices_atoms_center = sort_by_order(indices_atoms_center, map_order)
+        # indices in the subgraph
+        i, j = indices_atoms_center
+        # elements
+        elem_i = self.list_atom_elems[i]
+        elem_j = self.list_atom_elems[j]
+        fi = np.zeros(N_ATYPES)
+        fj = np.zeros(N_ATYPES)
+        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]
+        # 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))
+        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
+        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
+        return np.array(np.concatenate((fi, fj, f_n0, f_n1)))
+
+    
+    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.
+        The geometric features of a bond will be composed by:
+        1. It's own lengths
+        2. The lengths of all it's neighbor bonds
+        3. All angles that share atoms with the bond
+        4. All diheds that are centered on the bond
+
+        Correspondingly, we prepare the indices (in parent graph) of the corresponding ICs:
+        indices['bond']: indices for all relevant bonds
+        indices['angles[12]']: indices for all relevant angles
+        indices['diheds']: indices for all relevant diheds
+
+        All IC indices will be sorted according to the given atomic order.
+        '''
+        indices = {}
+        G = self.parent
+        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 = 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[:nn0] = indices_n0
+        indices_atoms_n1[:nn1] = indices_n1
+
+        # relevant bonds
+        indices_bonds = []
+        indices_bonds.append(indices_atoms_center)
+        for i in indices_atoms_n0:
+            indices_bonds.append([indices_atoms_center[0], i])
+        for j in indices_atoms_n1:
+            indices_bonds.append([indices_atoms_center[1], j])
+        indices_bonds = np.array(indices_bonds)
+        # convert to indices in parent graph
+        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]
+            if len(match) == 0:
+                indices['bonds'].append(-1)
+            else:
+                indices['bonds'].append(match[0])
+        indices['bonds'] = np.array(indices['bonds'], dtype=int)
+
+        # relevant angles
+        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)):
+                j = set_0[jj]
+                angle = [i, indices_atoms_center[0], j]
+                indices_angles_0.append(angle)
+        indices_angles_0 = np.array(indices_angles_0, dtype=int)
+        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)):
+                j = set_1[jj]
+                angle = [i, indices_atoms_center[1], j]
+                indices_angles_1.append(angle)
+        indices_angles_1 = np.array(indices_angles_1, dtype=int)
+        # convert to indices in parent graph
+        indices['angles0'] = []
+        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]
+            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]
+            if len(match) == 0:
+                indices['angles1'].append(-1)
+            else:
+                indices['angles1'].append(match[0])
+        indices['angles0'] = np.array(indices['angles0'], dtype=int)
+        indices['angles1'] = np.array(indices['angles1'], dtype=int)
+
+        # relevant dihedrals
+        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 = 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]
+            if len(match) == 0:
+                indices['diheds'].append(-1)
+            else:
+                indices['diheds'].append(match[0])
+        indices['diheds'] = np.array(indices['diheds'], dtype=int)
+
+        # 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):
+        '''
+        Prepare the variables that are needed in feature calculations.
+        So far, we assume self.nn <= 1, so it is either only the central bond, or the central bond + its closest neighbor bonds
+        The closest neighbor bonds are grouped into two groups: (nb_bonds_0) and (nb_bonds_1)
+        The first group of bonds are attached to the first atom of the central bond
+        The second group of bonds are attached to the second atom of the central bond
+        So there are three bond groups: center (1bond), nb_bonds_0 (max 3 bonds), and nb_bonds_1 (max 3 bonds)
+        In principle, it's not necessary to dinstinguish nb_bonds_0 and nb_bonds_1. Such division is merely a historical legacy.
+
+        The following variables are set after the execution of this function
+
+        Output: 
+            self.feature_atypes:
+                Dictionary with bond groups (['center', 'nb_bonds_0', 'nb_bonds_1']) as keywords
+                'center': this group contains only one bond: the central bond
+                'nb_bonds_0': this group contains the neighbor bonds attached to the first atoms
+                'nb_bonds_1': this group contains the neighbor bonds attached to the second atoms
+                feature_atypes['...'] is a (n_sym_perm, n_bonds, n_bond_features_atype) array, stores the atype features
+                of the bond group. Atype features describes the atomtyping information of the graph, thus is bascially constant
+                during the simulation.
+            self.feature_indices:
+                Nested dictionary with bond groups (['center', 'nb_bonds_0', 'nb_bonds_1']) as the first keyword
+                and geometric feature types (['bonds', 'angles0', 'angles1', 'diheds']) as the second keyword
+                It stores all the relevant IC indices
+                Dimensionalities (when MAX_VALENCE=4):
+                feature_indices['center']['bonds']: (n_sym_perm, 1, 7)
+                feature_indices['center']['angles0']: (n_sym_perm, 1, 6)
+                feature_indices['center']['angles1']: (n_sym_perm, 1, 6)
+                feature_indices['center']['diheds']: (n_sym_perm, 1, 9)
+                feature_indices['nb_bonds_x']['bonds']: (n_sym_perm, 3, 7)
+                feature_indices['nb_bonds_x']['angles0']: (n_sym_perm, 3, 6)
+                feature_indices['nb_bonds_x']['angles1']: (n_sym_perm, 3, 6)
+                feature_indices['nb_bonds_x']['diheds']: (n_sym_perm, 3, 9)
+            self.nb_connect:
+                Dictionary with keywords: ['nb_bonds_0', 'nb_bonds_1']
+                Describes how many neighbor bonds the central bond has. E.g., if there are only 2 neighbor bonds attached to 
+                the first atom, then:
+                self.nb_connect['nb_bonds_0'] = jnp.array([1., 1., 0.])
+
+        '''
+        self.n_bond_features_atypes = DIM_BOND_FEATURES_ATYPES
+        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)
+        i, j = center_bond
+        if self.nn == 1:
+            # neighboring bonds
+            nb_bonds_0 = []
+            nb_bonds_1 = []
+            for k in np.where(self.connectivity[i] == 1)[0]:
+                if k != j:
+                    nb_bonds_0.append([i, k])
+            for l in np.where(self.connectivity[j] == 1)[0]:
+                if l != i:
+                    nb_bonds_1.append([j, l])
+        # prepare the feature calculation for all these bonds
+        feature_indices = {'center': []}
+        feature_atypes = {'center': []}
+        if self.nn == 1:
+            feature_indices['nb_bonds_0'] = []
+            feature_indices['nb_bonds_1'] = []
+            feature_atypes['nb_bonds_0'] = []
+            feature_atypes['nb_bonds_1'] = []
+
+        # 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))
+            if self.nn == 1:
+                tmp = []
+                tmp1 = []
+                for b in nb_bonds_0:
+                    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))
+                    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'])
+            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':[]}
+        if self.nn == 1:
+            self.feature_indices['nb_bonds_0'] = []
+            self.feature_indices['nb_bonds_1'] = []
+            self.feature_atypes['nb_bonds_0'] = []
+            self.feature_atypes['nb_bonds_1'] = []
+        self.weights = []
+        flags = [True for ip in indices_permutations]
+        for ip in indices_permutations:
+            # this permutation is already merged
+            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])
+                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])
+                # calcualte permuataion symemetry multiplicity
+                n = 1
+                # for jp in range(ip+1, self.n_permutations):
+                #     if is_f_indices_equivalent(feature_indices['center'][ip], feature_indices['center'][jp]) and \
+                #       is_all_f_indices_equivalent(feature_indices['nb_bonds_0'][ip], feature_indices['nb_bonds_0'][jp]) and \
+                #       is_all_f_indices_equivalent(feature_indices['nb_bonds_1'][ip], feature_indices['nb_bonds_1'][jp]) and \
+                #       np.all(feature_atypes['center'][ip] == feature_atypes['center'][jp]) and \
+                #       np.all(feature_atypes['nb_bonds_0'][ip] == feature_atypes['nb_bonds_0'][jp]) and \
+                #       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)
+        # 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]]
+        # new tensor-like feature_atypes and feature_indices
+        feature_indices = {}
+        feature_atypes = {}
+        if self.nn == 0:
+            keys = ['center']
+        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)
+        nb_list = {
+                '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))
+            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] = 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)
+                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)])
+            if self.nn == 1:
+                if kb in self.nb_connect.keys():
+                    if nb > 0:
+                        self.nb_connect[kb][0:nb] = 1.0
+                    self.nb_connect[kb] = jnp.array(self.nb_connect[kb])
+        self.feature_indices = feature_indices
+        self.feature_atypes = feature_atypes
+
+        # if self.nn == 1:
+        #     self.nb_connectivity = {}
+        #     self.nb_connectivity['nb_bonds_0'] = jnp.zeros(MAX_VALENCE-1)
+        #     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
+
+
+def sort_by_order(ilist, map_order):
+    '''
+    Sort the list according to the given canonical order
+
+    Input:
+        map_order:
+            int list: maps from atom indices to its canonical order
+        ilist:
+            int array: atom indices that needs to be sorted
+
+    Output:
+        ilist_new:
+            int array: atom indices that are sorted
+    '''
+    return np.array(ilist)[np.argsort([map_order[i] for i in ilist])]
+
+                    
+def from_pdb(pdb):
+    '''
+    This is the old version using mda
+    '''
+    u = mda.Universe(pdb)
+    list_atom_elems = np.array(u.atoms.types)
+    bonds = []
+    for bond in u.bonds:
+        bonds.append(np.sort(bond.indices))
+    bonds = np.array(bonds)
+    positions = jnp.array(u.atoms.positions)
+    if np.sum(np.abs(u.dimensions)) < 1e-8:  # no box information
+        box = None
+    else:
+        box = jnp.array(mda.lib.mdamath.triclinic_vectors(u.dimensions))
+    return TopGraph(list_atom_elems, bonds, positions=positions, box=box)
+
+
+def validation():
+    G = from_pdb('peg4.pdb')
+    nn = 1
+    G.get_all_subgraphs(nn, typify=True)
+    G.prepare_subgraph_feature_calc()
+    features = G.calc_subgraph_features(G.positions, G.box)
+    ntot, n_bonds, _ = features.shape
+
+    # validation
+    ig = 2
+    tag = 'f_nb1'
+    g = G.subgraphs[ig]
+    if tag == 'f_center':
+        kb = [0]
+    elif tag == 'f_nb0':
+        kb = [1, 2, 3]
+    else:
+        kb = [4, 5, 6]
+    for ip in range(ntot):
+        # if it is a subgraph 3 permutation
+        if G.map_subgraph_perm[ip] == ig:
+            fs = features[ip, kb, :]
+            for f in fs.flatten():
+                print('%15.8f'%f)
+            print(G.nb_connect[ip])
+            break
+
+
+if __name__ == '__main__':
+    validation()
diff --git a/dmff/utils.py b/dmff/utils.py
index 6182b8123..1d5d9ac0d 100644
--- a/dmff/utils.py
+++ b/dmff/utils.py
@@ -1,5 +1,6 @@
 from dmff.settings import DO_JIT
-from jax import jit
+from jax import jit, vmap
+import jax.numpy as jnp
 
 def jit_condition(*args, **kwargs):
     def jit_deco(func):
@@ -7,4 +8,23 @@ def jit_deco(func):
             return jit(func, *args, **kwargs)
         else:
             return func
-    return jit_deco
\ No newline at end of file
+    return jit_deco
+
+
+@jit_condition()
+@vmap
+def regularize_pairs(p):
+    dp = p[1] - p[0]
+    dp = jnp.piecewise(dp, (dp<=0, dp>0), (lambda x: jnp.array(1), lambda x: jnp.array(0)))
+    dp_vec = jnp.array([dp, 2*dp])
+    p = p - dp_vec
+    return p
+
+
+@jit_condition()
+@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)))
diff --git a/docs/about.md b/docs/about.md
index e69de29bb..835deeb6f 100644
--- a/docs/about.md
+++ b/docs/about.md
@@ -0,0 +1,3 @@
+# Lisense
+
+# Contributor
\ No newline at end of file
diff --git a/docs/admp/README.md b/docs/admp/README.md
deleted file mode 100644
index 9ca538f1a..000000000
--- a/docs/admp/README.md
+++ /dev/null
@@ -1,68 +0,0 @@
-# ADMP
-
-Automatic Differentiable Multipolar Polarizable (ADMP) force field calculator. 
-
-This module provides an auto-differentiable implementation of multipolar polarizable force fields, that resembles the behavior of [MPID](https://github.com/andysim/MPIDOpenMMPlugin) plugin of OpenMM. Supposedly, this module is developed for the following purposes:
-
-1. Achieving an easy calculation of force and virial of the multipolar polarizable forcefield. 
-2. Allowing fluctuating (geometric-dependent) multipoles/polarizabilities in multipolar polarizable potentials.
-3. Allowing the calculation of derivatives of various force field parameters, thus achieving a more systematic and automatic parameter optimization scheme.
-
-The module is based on [JAX](https://github.com/google/jax) and [JAX-MD](https://github.com/google/jax-md) projects. 
-
-
-
-## Installation
-
-### Dependencies
-
-ADMP module depends on the following packages, install them before using ADMP:
-
-1. Install [jax](https://github.com/google/jax) (pick the correct cuda version, see more details on their installation guide):
-
-   ```bash
-   pip install jax[cuda11_cudnn82] -f https://storage.googleapis.com/jax-releases/jax_releases.html
-   ```
-
-2. Install [jax-md](https://github.com/google/jax-md) :
-
-   ```bash
-   pip install jax-md --upgrade
-   ```
-
-   ADMP currently relies on the space and partition modules to provide neighbor list
-
-3. Install ADMP:
-
-   ADMP is a pure python module, just simply put it in your $PYTHONPATH.
-
-   ```bash
-   export PYTHONPATH=$PYTHONPATH:/path/to/admp	
-   ```
-
-
-
-## Settings
-
-In `admp/settings.py`, you can modify some global settings, including:
-
-**PRECISION**: single or double precision
-
-**DO_JIT**: whether do jit or not.
-
-
-
-## Example
-
-We provide a MPID 1024 water box example. In water_1024 and water_pol_1024, we show both the nonpolarizable and the polarizable cases.
-
-```bash
-cd ./examples/water_1024
-./run_admp.py
-
-cd ./examples/water_pol_1024
-./run_admp.py
-```
-
-if `DO_JIT = True`, then the first run would be a bit slow, since it tries to do the jit compilation. Further executions of `get_forces` or `get_energy` should be much faster.
-
diff --git a/docs/admp/frontend.md b/docs/admp/frontend.md
new file mode 100644
index 000000000..fa456fb73
--- /dev/null
+++ b/docs/admp/frontend.md
@@ -0,0 +1,85 @@
+# Implemented Short-Range Potentials in DMFF
+
+DMFF already provides the frontends for many frequently-used short-range potentials.
+We document them in this page:
+
+## SlaterExForce
+
+Slater-type short-range repulsive force
+Ref: jctc 12 3851
+
+Example:
+```xml
+<SlaterExForce                                                                       
+    mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" >
+    <Atom type="1" A="1" B="3.977508e+01" />
+    <Atom type="2" A="1" B="4.596271e+01" />
+    <Atom type="3" A="1" B="4.637414e+01" />
+    <Atom type="4" A="1" B="3.831504e+01" />
+    <Atom type="5" A="1" B="4.632228e+01" />
+</SlaterExForce>                                                                     
+```
+
+Formula:
+
+$$ 
+\displaylines{
+E = \sum_{ij} {A_{ij}P(B_{ij}, r)\exp(-B_{ij}r)} \\
+P(B_{ij}, r) = \frac{1}{3}B_{ij}^2 r^2 + B_{ij} r + 1 \\
+A_{ij} = A_i A_j \\
+B_{ij} = \sqrt{B_i B_j}
+}
+$$
+
+## QqTtDampingForce
+
+Charge-Charge Tang-Tonnies damping force, used in combination with normal PME
+
+Example:
+```xml
+<QqTtDampingForce
+    mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" > 
+    <Atom type="1" B="3.977508e+01" Q="0.14574378"/> 
+    <Atom type="2" B="4.596271e+01" Q="0.02178918"/> 
+    <Atom type="3" B="4.637414e+01" Q="-0.34690552"/>
+    <Atom type="4" B="3.831504e+01" Q="0.00942772"/> 
+    <Atom type="5" B="4.632228e+01" Q="0.04964274"/> 
+</QqTtDampingForce> 
+```
+
+Formula:
+
+$$
+\displaylines{
+E = \sum_{ij} {- e^{-B_{ij} r} (1 + B_{ij}r) \frac{q_i q_j}{r}} \\
+B_{ij} = \sqrt{B_i B_j}
+}
+$$
+
+## SlaterDampingForce
+
+Slater-type damping function for dispersion. Used in combination with the normal dispersion PME
+Ref: jctc 12 3851
+
+Example:
+```xml
+<SlaterDampingForce
+    mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" >
+    <Atom type="1" B="3.977508e+01" C6="1.507393e-03" C8="1.241793e-04" C10="4.890285e-06" />
+    <Atom type="2" B="4.596271e+01" C6="1.212045e-04" C8="4.577425e-06" C10="8.708729e-08" />
+    <Atom type="3" B="4.637414e+01" C6="7.159800e-04" C8="5.846871e-05" C10="2.282115e-06" />
+    <Atom type="4" B="3.831504e+01" C6="1.523005e-03" C8="1.127912e-04" C10="4.005600e-06" />
+    <Atom type="5" B="4.632228e+01" C6="1.136931e-04" C8="4.123377e-06" C10="7.495037e-08" />
+</SlaterDampingForce>
+```
+
+Formula:
+
+$$
+\displaylines{
+E = -\sum_{n=6,8,10} {\sum_{ij} {f_n(x)\frac{\sqrt{C_i^n C_j^n}}{r^n}}} \\
+f_n(x) = - e^{-B_{ij} x}\sum_{k=0}^n {\frac{(B_{ij} x)^k}{k!}} \\
+x = B_{ij}r - \frac{2(B_{ij}r)^2 + 3B_{ij}r}{(B_{ij}r)^2 + 3B_{ij}r + 3} \\
+B_{ij} = \sqrt{B_i B_j}
+}
+$$
diff --git a/docs/admp/readme.md b/docs/admp/readme.md
new file mode 100644
index 000000000..b0e157372
--- /dev/null
+++ b/docs/admp/readme.md
@@ -0,0 +1,258 @@
+# ADMP
+
+Automatic Differentiable Multipolar Polarizable (ADMP) force field calculator. 
+
+This module provides an auto-differentiable implementation of multipolar polarizable force fields, that resembles the behavior of [MPID](https://github.com/andysim/MPIDOpenMMPlugin) plugin of OpenMM. Supposedly, this module is developed for the following purposes:
+
+1. Achieving an easy calculation of force and virial of the multipolar polarizable forcefield. 
+2. Allowing fluctuating (geometric-dependent) multipoles/polarizabilities in multipolar polarizable potentials.
+3. Allowing the calculation of derivatives of various force field parameters, thus achieving a more systematic and automatic parameter optimization scheme.
+
+The module is based on [JAX](https://github.com/google/jax) and [JAX-MD](https://github.com/google/jax-md) projects. 
+
+
+## Settings
+
+In `admp/settings.py`, you can modify some global settings, including:
+
+**PRECISION**: single or double precision
+
+**DO_JIT**: whether do jit or not.
+
+In admp/pme.py, you can also modify the `DEFAULT_THOLE_WIDTH` variable 
+(You can directly set `dmff.admp.pme.DEFAULT_THOLE_WIDTH` in your code)
+
+
+## Example
+
+We provide a polarizable 1024 water box example in the water_fullpol folder:
+
+```bash
+cd ./examples/water_fullpol
+./run.py
+```
+
+if `DO_JIT = True`, then the first run would be a bit slow, since it tries to do the jit compilation. Further executions of `get_forces` or `get_energy` should be much faster.
+
+Following this example, we will introduce the frontend and the backend of the ADMP module.
+
+## Frontend
+
+In the `forcefield.xml` file, you can find the frontends of two force field components:
+
+### ADMPDispForce
+
+The corresponding XML node is like:
+
+```xml
+ <ADMPDispForce mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00">                        
+   <Atom type="380" A="1203470.743" B="37.81265679" Q="-0.741706" C6="0.001383816" C8="7.27065e-05" C10="1.8076465e-6"/>
+   <Atom type="381" A="83.2283563" B="37.78544799"  Q="0.370853" C6="5.7929e-05" C8="1.416624e-06" C10="2.26525e-08"/>  
+ </ADMPDispForce>                                                                                                       
+```
+
+It computes the following function:
+
+$$
+\displaylines{
+E = \sum_{i<j} {A_{ij}\exp(-B_{ij}r) + \left(f_1(B_{ij}, r) - 1\right)\frac{q_i q_j}{r} -f_6(B_{ij}, r)\frac{C^6_{ij}}{r^6} - \frac{C^8_{ij}}{r^8} - \frac{C^{10}_{ij}}{r^{10}}} \\
+A_{ij} = \sqrt{A_i A_j} \\
+B_{ij} = \sqrt{B_i B_j} \\
+C_{ij}^6 = \sqrt{C_i^6 C_j^6} \\
+C_{ij}^8 = \sqrt{C_i^8 C_j^8} \\
+C_{ij}^{10} = \sqrt{C_i^{10} C_j^{10}} \\
+f_n(r, B) = 1 - e^{-B r}\sum_{k=0}^n {\frac{(B r)^k}{k!}}
+}
+$$
+
+This is actually composed by two calculators: a long-range PME calculator to tackle the C6-10 dispersion interactions, and a short-range pairwise calculator to 
+compute the short-range damping and the exponential repulsion. If you only needs the long-range part, you should use `ADMPDispPmeForce`.
+
+We do support other forms of short-range damping and repulsive potentials, which is documented in the [ADMP Frontend](frontend.md) page in details. 
+
+The `mScales1x` attributes specify the nonbonding scaling factors applied on atom pairs that are topologically connected.
+
+All input parameters are in `nm` and `kJ/mol`.
+
+### ADMPPmeForce
+
+It compute the polarizable PME force.
+
+The corresponding XML node is like:
+```xml
+<ADMPPmeForce lmax="2"                                                                                                         
+     mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00"                                            
+     pScale12="0.00" pScale13="0.00" pScale14="0.00" pScale15="1.00" pScale16="1.00"                                            
+     dScale12="1.00" dScale13="1.00" dScale14="1.00" dScale15="1.00" dScale16="1.00">                                           
+   <Atom type="380" kz="381" kx="-381"                                                                                          
+             c0="-0.803721"                                                                                                     
+             dX="0.0" dY="0.0"  dZ="-0.00784325"                                                                                
+             qXX="0.000366476" qXY="0.0" qYY="-0.000381799" qXZ="0.0" qYZ="0.0" qZZ="1.53231e-05"                               
+             />                                                                                                                 
+   <Atom type="381" kz="380" kx="381"                                                                                           
+             c0="0.401876"                                                                                                      
+             dX="-0.00121713" dY="0.0"  dZ="-0.00095895"                                                                        
+             qXX="6.7161e-06" qXY="0.0" qYY="-3.37874e-05" qXZ="1.25905e-05" qYZ="0.0" qZZ="2.70713e-05"                        
+             />                                                                                                                 
+   <Polarize type="380" polarizabilityXX="1.1249e-03" polarizabilityYY="1.1249e-03" polarizabilityZZ="1.1249e-03" thole="0.33"/>
+   <Polarize type="381" polarizabilityXX="2.6906e-04" polarizabilityYY="2.6906e-04" polarizabilityZZ="2.6906e-04" thole="0.33"/>
+ </ADMPPmeForce>                                                                                                                
+</ForceField>                                                                                                                   
+```
+
+In here, the `mScales`, `pScales`, and `dScales` are explained in the [theory](../user_guide/theory.md) page. `lmax` specifies
+the highest order of multipoles (`lmax=2` means up to quadrupole). All input parameters that follows are in `nm` and `kJ/mol`.
+Currently, we only support the isotropic polarizabilities, meaning the `XX`, `YY`, and `ZZ` components will be averaged.
+
+The multipole moments are specified in local frames with Cartesian representations. One needs to be careful about the convention
+of the Cartesian tensor: in the frontend of ADMP, we adopt the openmm convention, the quadrupole value of which is 3 times smaller 
+than the convention adopted in Anthony's book.
+
+In `run.py`, when creating the potential function, several key parameters are noted:
+```python
+potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+```
+* `ethresh`: this is the energy threshold for PME
+* `rc`: the cutoff distance. `rc`, `ethresh`, and `box` together, determine the $K_{max}$ and $\kappa$
+   (please see [theory](../user_guide/theory.md)).
+   Note that the `rc` variable in here is only used to determine the PME settings. The user has to make sure the `rc`
+   value used in here is the same as the one used in neighbor list construction.
+* `nonbondedMethod`: Currently two methods are supported: `CutoffPeriodic` and `PME` (default). When `CutoffPeriodic`
+   is used, PME is turned off by setting $\kappa=0$ and removing the reciprocal space contribution.
+
+
+## Backend
+
+The backend of ADMP can be invoked independently without the frontend API, which is much more flexible. 
+It can be utilized to implement fancy force fields with fluctuating atomic parameters.
+***Note that all backend functions are assuming `angstrom` unit, instead of `nm`.*** This is different to the frontend!
+
+The examples for backend are: examples/water_1024 and examples/water_pol_1024
+
+There are mainly three calculators implemented in ADMP backend:
+
+### ADMPPmeForce
+
+The `ADMPPmeForce` is initialized as:
+
+```python
+pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=True, lpme=True, steps_pol=None)
+```
+
+The inputs are:
+
+* `box`: the 3*3 box matrix. Vectors are arranged in rows, in angstrom.
+
+* `axis_type`: the axis type for the local frame definition for each atom:
+```python
+ZThenX = 0            
+Bisector = 1          
+ZBisect = 2           
+ThreeFold = 3         
+ZOnly = 4
+NoAxisType = 5        
+LastAxisTypeIndex = 6 
+```
+
+* `axis_indices`: indices for local axis definitions, see introduction to local frame in [theory](../user_guide/theory.md)
+
+* `covalent_map`: a $N\times N$ ($N$ being the number of atoms) matrix of covalent spacings between atoms. 
+  $n$ means the two atoms are $n$ bonds away, and 0 means the two atoms are considered as not bonded topologically.
+
+* `rc`: cutoff distance in real space. Only used to determine the PME settings.
+
+* `ethresh`: energy threshold for PME.
+
+* `lmax`: max L for multipoles.
+
+* `lpol`: whether turn on polarization?
+
+* `lpme`: wether turn on PME?
+
+* `steps_pol`: specifies number of SCF steps when solving induced dipoles. If set to None, then the SCF iteration will stop 
+  when the field is less than `dmff.admp.settings.POL_CONV`. Otherwise, exact `steps_pol` number of iterations will be performed.
+  ***This tag is important, and needs to be set if you want to jit the function externally.***
+
+Once the `pme_force` is initialized, the differentiable calculator can be called as:
+
+```python
+# if lpol = False
+E = pme_force.get_energy(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, U_init=U)
+# if lpol = True
+E = pme_force.get_energy(positions, box, pairs, Q_local, mScales)
+```
+
+Important inputs include:
+
+* `Q_local`: spherical harmonic multipole moments in local frame (in Angstrom).
+
+* `pol`: polarizability for each atom
+
+* `tholes`: thole width for each atom
+
+* `mScales`, `pScales`, `dScales`: topological scaling factors
+
+* `U_init`: initial values for induced dipoles. 
+
+
+### ADMPDispPmeForce
+
+This force computes the long range dispersion interactions with C6, C8, and C10 terms.
+It is initialized and called as:
+
+```python
+disp_force = ADMPDispPmeForce(box, covalent_map, rc, ethresh, pmax, lpme=True)
+E = disp_force.get_energy(positions, box, pairs, c_list, mScales)
+```
+
+Most parameters are similar to the PME force, several other important parameters include:
+
+* `pmax`: maximum power of dispersion, usually 10.
+
+* `c_list`: the ***square root*** of dispersion coefficients. (N*3) array, that is,
+  sqrt(C6), sqrt(C8), and sqrt(C10) of each atom.
+
+
+### Short-Range Pairwise Force
+
+DMFF provides a simple approach to raise a distance-dependent pair interaction kernel into
+a many-body potential function. Suppose you want to implement a function looks like this:
+
+$$
+E = \sum_{ij} {f(r_{ij}; a_i, a_j, b_i, b_j, c_i, c_j)}
+$$
+
+Where $a,b,c$ are atomic parameters.
+
+Then you need to define a pairwise kernel looks like:
+
+```python
+from jax import vmap, jit
+
+def f_kernel(r, m, a_i, a_j, b_i, b_j, c_i, c_j):
+    # do calculations, get E
+    return E * m
+
+f_kernel = vmap(jit(f_kernel))
+```
+
+Then raise it to a many-body potential for a particular system:
+
+```python
+potential_fn = generate_pairwise_interaction(f_kernel, covalent_map)
+# a_list, b_list, c_list are atomic parameter lists
+E = potential_fn(positions, box, pairs, mScales, a_list, b_list, c_list)
+```
+
+The resulted `potential_fn` function will take care the following business for you:
+
+1. Topological scaling based on `covalent_map` and `mScales`;
+
+2. Assign parameters for each interacting pair;
+
+We can use this to immplement short-range repulsion and short-range damping quite easily.
+
+
+
+
+
diff --git a/docs/assets/DMFF_arch.md b/docs/assets/DMFF_arch.md
new file mode 100644
index 000000000..e0bd17511
--- /dev/null
+++ b/docs/assets/DMFF_arch.md
@@ -0,0 +1,73 @@
+```mermaid
+flowchart TB
+E(["atomic & topological params"])
+subgraph G1["Parser & Typification"]
+A["force field xml"] --> B(["parseElement"])
+B --> C[Generators with forcefield params]
+C --> D(["createPotential"])
+D --> E
+end
+subgraph G2["ADMP Calculators"]
+E --> |init|F(["General Pairwise Calculator"])
+E --> |init|G(["Multipole PME Caculator"])
+E --> |init|H(["Dispersion PME Calculator"])
+end
+subgraph G3["Classical Calculators"]
+E --> |init|K["Intramol Calculators"]
+E --> |init|L["Intermol Calculators"]
+end
+J["pairs (neighbor list from jax-md)"] --> |input|I
+F --> |return|I(["potential(pos, box, pairs, params)"])
+G --> |return|I
+H --> |return|I
+K --> |return|I
+L --> |return|I
+C --> |differentiable generator.params|I
+```
+
+
+
+```mermaid
+graph 
+A("kernel(dr, m, p0i, p0j, p1i, p1j, ...)") --> D([generate_pairwise_interaction])
+B[covalent_map] --> D
+C[static variables] --> D
+D --> E(["pair_energy(pos, box, pairs, p0list, p1list, ...)"])
+```
+
+```mermaid
+classDiagram
+	class ADMPPmeForce
+	ADMPPmeForce : +axis_type
+	ADMPPmeForce : +axis_indices
+	ADMPPmeForce : +rc
+	ADMPPmeForce : +ethresh
+	ADMPPmeForce : +kappa, K1, K2, K3
+	ADMPPmeForce : +pme_order
+	ADMPPmeForce : +covalent_map
+	ADMPPmeForce : +lpol
+	ADMPPmeForce : +n_atoms
+	ADMPPmeForce : +__init__(self, box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=False)
+    ADMPPmeForce : +update_env(attr, val)
+    ADMPPmeForce : +get_energy(pos, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales)
+
+```
+
+
+
+``` Mermaid
+classDiagram
+	class ADMPDispPmeForce
+	ADMPDispPmeForce : +kappa, K1, K2, K3
+	ADMPDispPmeForce : +pme_order
+	ADMPDispPmeForce : +rc
+	ADMPDispPmeForce : +ethresh
+	ADMPDispPmeForce : +pmax
+	ADMPDispPmeForce : +covalent_map
+	ADMPDispPmeForce : +__init__(self, box, covalent_map, rc, ethresh, pmax)
+	ADMPDispPmeForce : +update_env(attr, val)
+	ADMPDispPmeForce : +get_energy(positions, box, pairs, c_list, mScales)
+```
+
+
+
diff --git a/docs/assets/arch.png b/docs/assets/arch.png
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+<svg xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink" version="1.1" width="271px" height="593px" viewBox="-0.5 -0.5 271 593"><defs/><g><rect x="16" y="16" width="238" height="180" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe flex-start; justify-content: unsafe flex-start; width: 240px; height: 180px; padding-top: 16px; margin-left: 16px;"><div style="box-sizing: border-box; font-size: 0; text-align: left; width: 240px; height: 180px; overflow: hidden; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; width: 100%; height: 100%; white-space: nowrap; "><p style="margin:0px;margin-top:4px;text-align:center;"><b>Hamiltonian</b></p><hr /><p style="margin:0px;margin-left:4px;">暴露给用户，继承自OpenMM Forcefield</p><hr /><p style="margin:0px;margin-left:4px;">+ _generators: dict</p><hr /><p style="margin:0px;margin-left:4px;"><span style="background-color: initial;">+ createPotential(topology, **args)</span><br /></p><p style="margin:0px;margin-left:4px;">   读入OpenMM Topology，使用</p><p style="margin:0px;margin-left:4px;">   ResidueTemplate创建<span style="background-color: initial;">SystemData，</span></p><p style="margin:0px;margin-left:4px;"><span style="background-color: initial;">   而后</span><span style="background-color: initial;">构造势函数</span></p></div></div></div></foreignObject></g><path d="M 135 326 L 135 202.37" fill="none" stroke="#000000" stroke-miterlimit="10" pointer-events="stroke"/><path d="M 135 197.12 L 138.5 204.12 L 135 202.37 L 131.5 204.12 Z" fill="#000000" stroke="#000000" stroke-miterlimit="10" pointer-events="all"/><rect x="17" y="326" width="236" height="250" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe flex-start; justify-content: unsafe flex-start; width: 238px; height: 250px; padding-top: 326px; margin-left: 17px;"><div style="box-sizing: border-box; font-size: 0; text-align: left; width: 238px; height: 250px; overflow: hidden; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; width: 100%; height: 100%; white-space: nowrap; "><p style="margin:0px;margin-top:4px;text-align:center;"><b>Generator</b></p><hr /><p style="margin:0px;margin-left:4px;">存储力场参数，并负责从拓扑结构生成</p><p style="margin:0px;margin-left:4px;">整体的势函数<br /></p><hr /><p style="margin:0px;margin-left:4px;">+ param: jax array</p><p style="margin:0px;margin-left:4px;">   力场参数信息</p><p style="margin:0px;margin-left:4px;">+ meta: dict</p><p style="margin:0px;margin-left:4px;">    势函数构建所需信息</p><hr /><p style="margin:0px;margin-left:4px;">+ __init__()</p><p style="margin:0px;margin-left:4px;">+ parseElement(xml node)</p><p style="margin:0px;margin-left:4px;">   从xml node中读取参数</p><p style="margin:0px;margin-left:4px;">+ createForce(SystemData)</p><p style="margin:0px;margin-left:4px;">   使用拓扑信息创建JAX势函数</p><p style="margin:0px;margin-left:4px;">+ renderXML()</p><p style="margin:0px;margin-left:4px;">   使用XML结构化存储力场参数</p></div></div></div></foreignObject></g></g></svg>
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+++ b/docs/assets/opemm_workflow.svg
@@ -0,0 +1 @@
+<svg xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink" version="1.1" width="516px" height="748px" viewBox="-0.5 -0.5 516 748"><defs/><g><path d="M 96 76 L 96 109.63" fill="none" stroke="#000000" stroke-miterlimit="10" pointer-events="stroke"/><path d="M 96 114.88 L 92.5 107.88 L 96 109.63 L 99.5 107.88 Z" fill="#000000" stroke="#000000" stroke-miterlimit="10" pointer-events="all"/><rect x="36" y="16" width="120" height="60" rx="9" ry="9" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe center; justify-content: unsafe center; width: 118px; height: 1px; padding-top: 46px; margin-left: 37px;"><div style="box-sizing: border-box; font-size: 0; text-align: center; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; white-space: normal; word-wrap: normal; ">创建app.forcefield.parser字典</div></div></div></foreignObject></g><path d="M 166 146 L 371 146 Q 381 146 381 156 L 381 209.63" fill="none" stroke="#000000" stroke-miterlimit="10" pointer-events="stroke"/><path d="M 381 214.88 L 377.5 207.88 L 381 209.63 L 384.5 207.88 Z" fill="#000000" stroke="#000000" stroke-miterlimit="10" pointer-events="all"/><rect x="26" y="116" width="140" height="60" rx="9" ry="9" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe center; justify-content: unsafe center; width: 138px; height: 1px; padding-top: 146px; margin-left: 27px;"><div style="box-sizing: border-box; font-size: 0; text-align: center; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; white-space: normal; word-wrap: normal; ">将所有Generator的parseElement方法注册到app.forcefield.parser中</div></div></div></foreignObject></g><path d="M 96 276 L 96 309.63" fill="none" stroke="#000000" stroke-miterlimit="10" pointer-events="stroke"/><path d="M 96 314.88 L 92.5 307.88 L 96 309.63 L 99.5 307.88 Z" fill="#000000" stroke="#000000" stroke-miterlimit="10" pointer-events="all"/><rect x="36" y="216" width="120" height="60" rx="9" ry="9" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe center; justify-content: unsafe center; width: 118px; height: 1px; padding-top: 246px; margin-left: 37px;"><div style="box-sizing: border-box; font-size: 0; text-align: center; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; white-space: normal; word-wrap: normal; ">初始化Residue Template部分</div></div></div></foreignObject></g><path d="M 96 376 L 96 386 Q 96 396 96 391 L 96 388.5 Q 96 386 96 392.82 L 96 399.63" fill="none" stroke="#000000" stroke-miterlimit="10" pointer-events="stroke"/><path d="M 96 404.88 L 92.5 397.88 L 96 399.63 L 99.5 397.88 Z" fill="#000000" stroke="#000000" stroke-miterlimit="10" pointer-events="all"/><rect x="36" y="316" width="120" height="60" rx="9" ry="9" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe center; justify-content: unsafe center; width: 118px; height: 1px; padding-top: 346px; margin-left: 37px;"><div style="box-sizing: border-box; font-size: 0; text-align: center; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; white-space: normal; word-wrap: normal; ">调用parser字典中所有的parseElement方法解析XML</div></div></div></foreignObject></g><path d="M 156 436 L 371 436 Q 381 436 381 446 L 381 489.63" fill="none" stroke="#000000" stroke-miterlimit="10" pointer-events="stroke"/><path d="M 381 494.88 L 377.5 487.88 L 381 489.63 L 384.5 487.88 Z" fill="#000000" stroke="#000000" stroke-miterlimit="10" pointer-events="all"/><rect x="36" y="406" width="120" height="60" rx="9" ry="9" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe center; justify-content: unsafe center; width: 118px; height: 1px; padding-top: 436px; margin-left: 37px;"><div style="box-sizing: border-box; font-size: 0; text-align: center; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; white-space: normal; word-wrap: normal; ">将每个调用到的Generator注册到ff object中</div></div></div></foreignObject></g><path d="M 96 556 L 96 566 Q 96 576 96 573.5 L 96 572.25 Q 96 571 96 577.82 L 96 584.63" fill="none" stroke="#000000" stroke-miterlimit="10" pointer-events="stroke"/><path d="M 96 589.88 L 92.5 582.88 L 96 584.63 L 99.5 582.88 Z" fill="#000000" stroke="#000000" stroke-miterlimit="10" pointer-events="all"/><rect x="36" y="496" width="120" height="60" rx="9" ry="9" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe center; justify-content: unsafe center; width: 118px; height: 1px; padding-top: 526px; margin-left: 37px;"><div style="box-sizing: border-box; font-size: 0; text-align: center; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; white-space: normal; word-wrap: normal; ">用Residue Template对topology进行匹配以分配AtomType</div></div></div></foreignObject></g><path d="M 176 621 L 371 621 Q 381 621 381 631 L 381 664.63" fill="none" stroke="#000000" stroke-miterlimit="10" pointer-events="stroke"/><path d="M 381 669.88 L 377.5 662.88 L 381 664.63 L 384.5 662.88 Z" fill="#000000" stroke="#000000" stroke-miterlimit="10" pointer-events="all"/><rect x="16" y="591" width="160" height="60" rx="9" ry="9" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe center; justify-content: unsafe center; width: 158px; height: 1px; padding-top: 621px; margin-left: 17px;"><div style="box-sizing: border-box; font-size: 0; text-align: center; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; white-space: normal; word-wrap: normal; ">调用所有已注册的Generator的createForce方法来创建对应topology的势函数</div></div></div></foreignObject></g><path d="M 286 46 L 167.97 46" fill="none" stroke="#000000" stroke-width="4" stroke-miterlimit="10" pointer-events="stroke"/><path d="M 160.47 46 L 170.47 41 L 167.97 46 L 170.47 51 Z" fill="#000000" stroke="#000000" stroke-width="4" stroke-miterlimit="10" pointer-events="all"/><rect x="286" y="16" width="190" height="60" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe center; justify-content: unsafe center; width: 188px; height: 1px; padding-top: 46px; margin-left: 287px;"><div style="box-sizing: border-box; font-size: 0; text-align: center; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; white-space: normal; word-wrap: normal; ">import openmm.app as app</div></div></div></foreignObject></g><path d="M 271 246 L 167.97 246" fill="none" stroke="#000000" stroke-width="4" stroke-miterlimit="10" pointer-events="stroke"/><path d="M 160.47 246 L 170.47 241 L 167.97 246 L 170.47 251 Z" fill="#000000" stroke="#000000" stroke-width="4" stroke-miterlimit="10" pointer-events="all"/><rect x="271" y="216" width="220" height="60" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe center; justify-content: unsafe center; width: 218px; height: 1px; padding-top: 246px; margin-left: 272px;"><div style="box-sizing: border-box; font-size: 0; text-align: center; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; white-space: normal; word-wrap: normal; ">ff = app.ForceField("forcefield.xml")</div></div></div></foreignObject></g><path d="M 263.5 526 L 166.1 526" fill="none" stroke="#000000" stroke-width="3" stroke-miterlimit="10" pointer-events="stroke"/><path d="M 159.35 526 L 168.35 521.5 L 166.1 526 L 168.35 530.5 Z" fill="#000000" stroke="#000000" stroke-width="3" stroke-miterlimit="10" pointer-events="all"/><rect x="263.5" y="496" width="235" height="60" fill="#ffffff" stroke="#000000" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe center; justify-content: unsafe center; width: 233px; height: 1px; padding-top: 526px; margin-left: 265px;"><div style="box-sizing: border-box; font-size: 0; text-align: center; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; white-space: normal; word-wrap: normal; ">system = ff.createSystem(topology, args)</div></div></div></foreignObject></g><path d="M 321 731 L 345 671 L 441 671 L 417 731 Z" fill="#ffffff" stroke="#000000" stroke-miterlimit="10" pointer-events="all"/><g transform="translate(-0.5 -0.5)"><foreignObject style="overflow: visible; text-align: left;" pointer-events="none" width="100%" height="100%"><div xmlns="http://www.w3.org/1999/xhtml" style="display: flex; align-items: unsafe center; justify-content: unsafe center; width: 118px; height: 1px; padding-top: 701px; margin-left: 322px;"><div style="box-sizing: border-box; font-size: 0; text-align: center; "><div style="display: inline-block; font-size: 12px; font-family: Helvetica; color: #000000; line-height: 1.2; pointer-events: all; white-space: normal; word-wrap: normal; ">流程结束</div></div></div></foreignObject></g></g></svg>
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index 000000000..0204000df
--- /dev/null
+++ b/docs/dev_guide/arch.md
@@ -0,0 +1,352 @@
+# Architecture of DMFF
+
+![arch](../assets/arch.png)
+
+The overall architechture of DMFF can be divided into two parts: 1. parser & typing and 2. calculators. 
+We usually refer to the former as the *frontend* and the latter as the *backend* for ease of description.
+
+DMFF introduces different forms of force fields in a modular way. For each force field form 
+(in OpenMM, each form is also called a `Force`), there is a frontend module and a backend module. 
+The frontend module is responsible for input file parsing, molecular topology construction, atom typification, 
+and dispatching the forcefield parameters into the atomic parameter; The backend module is the calculation kernel, 
+which calculates the energy & force of the system, using particle positions and atomic parameters as inputs.
+
+In the design of the frontend modules, DMFF reuses the frontend parser from OpenMM for topology analysis. 
+The core class in frontend is the `Generator` class, which should be defined for each force field form. 
+All frontend `Generators` are currently put in `api.py` and are called by the top-level `Hamiltonian` class.
+
+The backend module is usually an automatically differentiable calculator built with Jax. 
+
+The structures of the frontend and the backend modules will be introduced in detail in below.
+
+## How Frontend Works
+
+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 
+according to the `*Force` tags found in XML. The frontend generator has the same form as the OpenMM's generators 
+[forcefield.py](https://github.com/openmm/openmm/blob/master/wrappers/python/openmm/app/forcefield.py). 
+The `Generator` class parses the corresponding XML tag to obtain the force field parameters, 
+then use the parameters to initialize the backend calculator. 
+It also provides the interface to wrap the backend calculators into potential functions, 
+which are eventually returned to the users.
+
+When users use DMFF, the only thing they need to do is to initilize the the `Hamiltonian` class. 
+In this process, `Hamiltonian` will automatically parse and initialize the corresponding potential function 
+according to the tags in XML. The call logic is shown in the following chart. 
+The box represents the command executed in Python script, 
+and the rounded box represents the internal operation logic of OpenMM when executing the command.
+
+![openmm_workflow](../assets/opemm_workflow.svg)
+
+### 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. 
+It is responsible for parsing the XML force field files and generating potential functions to calculate system energy 
+with the given topology information. First, the usage of the `Hamiltonian` class is given:
+
+
+```python
+H = Hamiltonian('forcefield.xml')
+app.Topology.loadBondDefinitions("residues.xml")
+pdb = app.PDBFile("waterbox_31ang.pdb")
+rc = 4.0
+# generator stores all force field parameters
+generators = H.getGenerators()
+disp_generator = generators[0]
+pme_generator = generators[1]
+
+potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom)
+# pot_fn is the actual energy calculator
+pot_disp = potentials[0]
+pot_pme = potentials[1]
+```
+
+`Hamiltonian` class performs the following operations during instantiation:
+
+* read Residue tag in XML, generate Residue template;
+* read AtomTypes tag, store AtomType of each atom;
+* for each Force tag, call corresponding `parseElement` method in `app.forcefield.parser` to parse itself, and register `generator`.
+
+`app.forcefield.parser` is a `dict`, the keys are Force tag names, and the values are the `parseElement` method 
+of the corresponding `generator`. When `Hamiltonian` parses the XML file, it will use the tag name to look up the 
+corresponding `parseElement` method, then calls it to initialize the `generator` instance, which stores the raw 
+parameters from the XML file. You can access all the generators by the `getGenerators()` method in Hamiltonian. 
+
+
+### Generator Class
+
+
+The generator class is in charge of input file analysis, molecular topology construction, atom classification, 
+and expanding force field parameters to atomic parameters. It is a middle layerthat links `Hamiltonian` with the backend. 
+See the following chart for its design logic:
+
+![generator](../assets/generator.svg)
+
+In a custom generator one must define the following methods:
+
+
+* @staticmethod parseElement(element, hamiltonian): OpenMM uses `element.etree` to parse tags in XML file, 
+and the first argument `element` is an `Element` object. For instance, if there were a section in XML file 
+that defines a harmonic bond stretching potential:
+
+```xml
+  <HarmonicJaxBondForce>
+    <Bond type1="ow" type2="hw" length="0.0957" k="462750.4"/>
+    <Bond type1="hw" type2="hw" length="0.1513" k="462750.4"/>
+  </HarmonicJaxBondForce>
+```
+
+This input will be converted into an `Element` object first and be passed to the `HarmonicBondJaxGenerator.parseElement` 
+method, which should have been registered in `app.forcefield.parsers["HarmonicBondForce"]`.
+The developer needs to define the `parseElement` method to parse the input `Element` object and to initialize the generator itself.
+For example, in this case, you can use `element.findall("Bond")` to get an iterator that iterates over all the <Bond\> tags. 
+Then you can use `.attrib` to access all the properties (`type1`, `type2`, `length`, and `k`) within each <Bond\> tag in `dict` format. 
+These properties, as force field parameters, can be classified into two categories. The first category is differentiable parameters 
+(such as `length` and `k`), which may be subject to further optimization. By design, these parameters should be fed into the potential 
+function as explicit input arguments. Therefore, these parameters should be gathered in a `dict` object named `params`, which is then 
+saved as an attribute of the `generator`. The second category is non-differentiable variables (such as `type1` and `type2`): it is 
+unlikely that you are going to optimize them, so they are also called *static* variables. These variables will be used by the potential 
+function implicitly and not be exposed to the users. Therefore, you may save them in `generator` at will, as long as they can be 
+accessed by the potential function later.
+
+  
+* `createForce(self, system, data, nonbondedMethod, *args)` pre-process the force field parameters from XML, and use them to initialize
+the backend calculators, then wrap the calculators using a potential function and returns it. 
+`System` and `data` are given by OpenMM's forcefield class, which store topology/atomType information (for now you need to use 
+debug tool to access). Bear in mind that we should not break the derivative chain from the XML raw data (force field parameters) 
+to the per-atom properties (atomic parameters). So we should do the parameter dispatch (i.e., dispatching force field parameters to 
+each atom) within the returned potential function. Therefore, in `createForce`, we usually only construct the atomtype index map using 
+the information in `data`, but do not dispatch parameters! The atomtype map will be used in potential function implicitly, to dispatch
+parameters.
+
+Here is an example:
+
+```python
+map_atomtype = np.zeros(n_atoms, dtype=int)
+
+for i in range(n_atoms):
+    atype = data.atomType[data.atoms[i]]
+    map_atomtype[i] = np.where(self.types == atype)[0][0]
+```
+
+Finally, we need to bind the calculator's compute function to `self._jaxPotential`, which is the final potential function (`potential_fn`) 
+returned to users:
+
+
+```python
+            
+def potential_fn(positions, box, pairs, params):
+    return bforce.get_energy(
+        positions, box, pairs, params["k"], params["length"]
+    )
+
+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). 
+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. 
+
+Here is a pseudo-code of the frontend module, demonstrating basic API and method
+
+```python
+from openmm import app
+
+class SimpleJAXGenerator:
+    
+    def __init__(self, hamiltonian):
+        self.ff = hamiltonian
+        self.params = None
+        self._jaxPotential = None
+        init_other_attributes_if_needed
+        
+    @staticmethod
+    def parseElement(element, hamiltonian):
+        parse_xml_element
+        generator = SimpleGenerator(hamiltonian, args_from_xml)
+        hamiltonian.registerGenerator(generator)
+        
+    def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args):
+        generate_constraints_if_needed
+        # Create JAX energy function from system information
+        create_jax_potential
+        self._jaxPotential = jaxPotential
+        
+    def getJaxPotential(self, data, **args):
+        return self._jaxPotential
+        
+    def renderXML(self):
+        render_xml_forcefield_from_params
+        
+        
+app.parsers["SimpleJAXForce"] = SimpleJAXGenerator.parseElement
+
+class Hamiltonian(app.ForceField):
+
+    def __init__(self, **args):
+        super(app.ForceField, self).__init__(self, **args)
+        self._potentials = []
+        
+    def createPotential(self, topology, **args):
+        system = self.createSystem(topology, **args)
+        load_constraints_from_system_if_needed
+        # create potentials
+        for generator in self._generators:
+            potentialImpl = generator.getJaxPotential(data)
+            self._potentials.append(potentialImpl)
+        return [p for p in self._potentials]
+```
+
+And here is a HarmonicBond potential implement:
+
+```python
+class HarmonicBondJaxGenerator:
+    def __init__(self, hamiltonian):
+        self.ff = hamiltonian
+        self.params = {"k": [], "length": []}
+        self._jaxPotential = None
+        self.types = []
+
+    def registerBondType(self, bond):
+
+        types = self.ff._findAtomTypes(bond, 2)
+        # self.ff._findAtomTypes is a function implemented in OpenMM to patch 
+        # atom types. The first argument is xml element. The second argument is 
+        # the number of types needed to be patched. 
+        # The return of this function is:
+        # [[atype1, atype2, ...], [atype3, atype4, ...], ...]
+        # When patching by atom types, the function would return a list with 
+        # patched atom types. When patching by atom classes, the function would 
+        # return a list with all the atom types patched to the class.
+        
+        self.types.append(types)
+        self.params["k"].append(float(bond["k"]))
+        self.params["length"].append(float(bond["length"]))  # length := r0
+
+    @staticmethod
+    def parseElement(element, hamiltonian):
+        # Work with xml tree. Element is the node of forcefield.
+        # Use element.findall and element.attrib to get the 
+        # children nodes and attributes in the node.
+            
+        generator = HarmonicBondJaxGenerator(hamiltonian)
+        hamiltonian.registerGenerator(generator)
+        for bondtype in element.findall("Bond"):
+            generator.registerBondType(bondtype.attrib)
+
+    def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args):
+        # jax it!
+        for k in self.params.keys():
+            self.params[k] = jnp.array(self.params[k])
+        self.types = np.array(self.types)
+
+        n_bonds = len(data.bonds)
+        # data is the data structure built by OpenMM, saving topology information of the system.
+        # The object maintains all the bonds, angles, dihedrals and impropers.
+        # And it also maintains the atomtype of each particle.
+        # Use data.atoms, data.bonds, data.angles, data.dihedrals, data.impropers 
+        # to get the atom types.
+        map_atom1 = np.zeros(n_bonds, dtype=int)
+        map_atom2 = np.zeros(n_bonds, dtype=int)
+        map_param = np.zeros(n_bonds, dtype=int)
+        for i in range(n_bonds):
+            idx1 = data.bonds[i].atom1
+            idx2 = data.bonds[i].atom2
+            type1 = data.atomType[data.atoms[idx1]]
+            type2 = data.atomType[data.atoms[idx2]]
+            ifFound = False
+            for ii in range(len(self.types)):
+                if (type1 in self.types[ii][0] and type2 in self.types[ii][1]) or (
+                    type1 in self.types[ii][1] and type2 in self.types[ii][0]
+                ):
+                    map_atom1[i] = idx1
+                    map_atom2[i] = idx2
+                    map_param[i] = ii
+                    ifFound = True
+                    break
+            if not ifFound:
+                raise BaseException("No parameter for bond %i - %i" % (idx1, idx2))
+        
+        # HarmonicBondJaxForce is the backend class to build potential function
+        bforce = HarmonicBondJaxForce(map_atom1, map_atom2, map_param)
+
+        # potential_fn is the function to call potential, in which the dict self.params
+        # is fed to harmonic bond potential function
+            
+        def potential_fn(positions, box, pairs, params):
+            return bforce.get_energy(
+                positions, box, pairs, params["k"], params["length"]
+            )
+
+        self._jaxPotential = potential_fn
+        # self._top_data = data
+
+    def getJaxPotential(self):
+        return self._jaxPotential
+
+# register all parsers
+app.forcefield.parsers["HarmonicBondForce"] = HarmonicBondJaxGenerator.parseElement
+```
+
+## How Backend Works
+
+### 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, 
+the Force class of harmonic bond potential is shown below as an example.
+
+```python
+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
+        self.p2idx = p2idx
+        self.prmidx = prmidx
+        self.refresh_calculators()
+
+    def generate_get_energy(self):
+        def get_energy(positions, box, pairs, k, length):
+            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 get_energy
+
+    def update_env(self, attr, val):
+        """
+        Update the environment of the calculator
+        """
+        setattr(self, attr, val)
+        self.refresh_calculators()
+
+    def refresh_calculators(self):
+        """
+        refresh the energy and force calculators according to the current environment
+        """
+        self.get_energy = self.generate_get_energy()
+        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 *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:
+
+* `__init__`: The initializer, saves all the *static* variables.
+* `update_env(self, attr, val)`: updates the saved *static* variables, and refresh the calculators
+* `generate_get_energy(self)`: generate a potential calculator named `get_energy` using the current 
+  environment.
+* `refresh_calculators(self)`: refresh all calculators if environment is updated.
+  
+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. 
diff --git a/docs/dev_guide/convention.md b/docs/dev_guide/convention.md
new file mode 100644
index 000000000..6aa83f78a
--- /dev/null
+++ b/docs/dev_guide/convention.md
@@ -0,0 +1,22 @@
+# Code Convention
+
+In this section, you will learn:
+    - How is DMFF organized
+    - 
+
+## 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
+
+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.
+
diff --git a/docs/dev_guide/introduction.md b/docs/dev_guide/introduction.md
new file mode 100644
index 000000000..864be0e1e
--- /dev/null
+++ b/docs/dev_guide/introduction.md
@@ -0,0 +1,21 @@
+# 1. Introduction
+
+In the developer's guide, you will learn:
+    
++ Architecture of DMFF
++ Code convention
++ Implement a new function form
++ Write docs
++ Checklist before PR
+
+DMFF aims to establish a force field calculation and parameter fitting framework based on the automatic differentiation technique. For different forms of force field, DMFF calculates energy and energy gradients through different sub-modules. DMFF ensures sufficient decoupling and modularization at the beginning of the design so new modules can be added easily. 
+
+In the *Architecture of DMFF* section, the overall design of DMFF will be introduced carefully. We will talk about how the parameters are loaded from the XML file and how they are organized for the following energy and gradient calculations. This work is primarily carried out by the `Generator` class. Then we will explain the heavy-lifting `calculators`, which are pure functions that take atomic positions and force field parameters as inputs and compute the energy.
+
+When developing DMFF, the developers need to obey some programming styles and standards. These are explained in the *Code convention* section. These conventions will help the code reviewers and other developers to understand and maintain the project.
+
+In the *Implementation of New Potentials* section, we will show how to implement a new calculator for a new potential. Before you turn your equations into code, this section will introduce the specs that your code should follow, making it consistent with other force field sub-modules in DMFF.
+
+In the *Document Writing* section, we will talk about how to write docs for your new module. DMFF is a collection of force field calculators, and each force field calculator has its own parameters and may be invoked in different ways. Therefore, to make it easy to use and easy to maintain, the developers are required to document the theroy behind the code and the user interface of the code before PR. 
+
+In the *Checklist before PR* section is what you should do before you submit your PR to Github. In this section, you will learn how to write unit tests, check format, and add proper commentsin your code.
diff --git a/docs/dev_guide/profile.md b/docs/dev_guide/profile.md
new file mode 100644
index 000000000..14a981b77
--- /dev/null
+++ b/docs/dev_guide/profile.md
@@ -0,0 +1,2 @@
+# How to profile
+
diff --git a/docs/dev_guide/write_docs.md b/docs/dev_guide/write_docs.md
new file mode 100644
index 000000000..3c6019c1d
--- /dev/null
+++ b/docs/dev_guide/write_docs.md
@@ -0,0 +1,33 @@
+# Write related docs
+
+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
+
+Before we start to write our docs, run the following command in termianl to install MKDocs:
+
+```
+pip install mkdocs
+```
+
+To support latex rendering, we also need markdown extension:
+
+```
+pip install pymdown-extensions
+```
+
+## 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
+
+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:
+
+```
+mkdocs serve
+```
+
+Open up http://127.0.0.1:8000/ in your browser, and you'll see the default home page being displayed. The dev-server also supports auto-reloading, and will rebuild your documentation whenever anything in the configuration file, documentation directory, or theme directory changes.
\ No newline at end of file
diff --git a/docs/index.md b/docs/index.md
index 000ea3455..5406747fb 100644
--- a/docs/index.md
+++ b/docs/index.md
@@ -1,17 +1,27 @@
-# Welcome to MkDocs
+# DMFF
 
-For full documentation visit [mkdocs.org](https://www.mkdocs.org).
+**DMFF** (**D**ifferentiable **M**olecular **F**orce **F**ield) is a Jax-based python package that provides a full differentiable implementation of molecular force field models. This project aims to establish an extensible codebase to minimize the efforts in force field parameterization, and to ease the force and virial tensor evaluations for advanced complicated potentials (e.g., polarizable models with geometry-dependent atomic parameters). Currently, this project mainly focuses on the molecular systems such as: water, biological macromolecules (peptides, proteins, nucleic acids), organic polymers, and small organic molecules (organic electrolyte, drug-like molecules) etc. We support both the conventional point charge models (OPLS and AMBER like) and multipolar polarizable models (AMOEBA and MPID like). The entire project is backed by the XLA technique in JAX, thus can be "jitted" and run in GPU devices much more efficiently compared to normal python codes.
 
-## Commands
+The behavior of organic molecular systems (e.g., protein folding, polymer structure, etc.) is often determined by a complex effect of many different types of interactions. The existing organic molecular force fields are mainly empirically fitted and their performance relies heavily on error cancellation. Therefore, the transferability and the prediction power of these force fields are insufficient. For new molecules, the parameter fitting process requires essential manual intervention and can be quite cumbersome. In order to automate the parametrization process and increase the robustness of the model, it is necessary to apply modern AI techniques in conventional force field development. This project serves for this purpose by utilizing the automatic differentiable programming technique to develop a codebase, which allows a more convenient incorporation of modern AI optimization techniques. It also helps the realization of many exciting functions including (but not limited to): hybrid machine learning/force field models and parameter optimization based on trajectory.
 
-* `mkdocs new [dir-name]` - Create a new project.
-* `mkdocs serve` - Start the live-reloading docs server.
-* `mkdocs build` - Build the documentation site.
-* `mkdocs -h` - Print help message and exit.
+## User Guide
 
-## Project layout
++ [1. Introduction](user_guide/introduction.md)
++ [2. Installation](user_guide/installation.md)
++ [3. Compute energy and forces](user_guide/compute.md)
++ [4. Compute gradients with auto differentiable framework](user_guide/auto_diff.md)
++ [5. Theories](user_guide/theory.md)
++ [6. Introduction to force field xml files](user_guide/xml_spec.md)
 
-    mkdocs.yml    # The configuration file.
-    docs/
-        index.md  # The documentation homepage.
-        ...       # Other markdown pages, images and other files.
+## Developer Guide
++ [1. Introduction](dev_guide/introduction.md)
++ [2. Architecture](dev_guide/arch.md)
++ [3. Convention](dev_guide/convention.md)
+
+## Modules
++ [1. ADMP](modules/admp.md)
+
+
+## Support and Contribution
+
+Please visit our repository on [GitHub](https://github.com/deepmodeling/DMFF) for the library source code. Any issues or bugs may be reported at our issue tracker. All contributions to DMFF are welcomed via pull requests!
diff --git a/docs/modules/admp.md b/docs/modules/admp.md
new file mode 100644
index 000000000..02cab44d7
--- /dev/null
+++ b/docs/modules/admp.md
@@ -0,0 +1,5 @@
+# ADMP
+
+Automatic Differentiable Multipolar Polarizable (ADMP) force field calculator.
+
+[Introduction](../admp/readme.md)
diff --git a/docs/user_guide/installation.md b/docs/user_guide/installation.md
new file mode 100644
index 000000000..4798144e7
--- /dev/null
+++ b/docs/user_guide/installation.md
@@ -0,0 +1,41 @@
+# 2. Installation
+## 2.1 Install Dependencies
++ Install [jax](https://github.com/google/jax) (select the correct cuda version, see more details in the Jax installation guide):
+```bash
+pip install jax[cuda11_cudnn82] -f https://storage.googleapis.com/jax-releases/jax_releases.html
+```
++ Install [jax-md](https://github.com/google/jax-md):
+```bash
+pip install jax-md
+```
++ Install [OpenMM](https://openmm.org/):
+```bash
+conda install -c conda-forge openmm
+```
+## 2.2 Install DMFF from Source Code
+One can download the DMFF source code from github:
+```bash
+git clone https://github.com/deepmodeling/DMFF.git
+```
+Then you may install DMFF using `pip`:
+```bash
+cd dmff
+pip install . --user
+```
+
+## 2.3 Test Installation
+To test if DMFF is correctly installed, you can run the following commands in an interactive python session:
+```python
+>>> import dmff
+>>> import dmff.admp
+```
+
+You can also run the example scripts to test whether DMFF is installed correctly.
+```bash
+cd ./examples/water_1024
+python ./run_admp.py
+
+cd ./examples/water_pol_1024
+python ./run_admp.py
+```
+Note that the scripts will run slower than expect if `DO_JIT = True` in `dmff/settings.py`. This is because the programm will do the jit compilation when a function is invoked in the first time.
diff --git a/docs/user_guide/introduction.md b/docs/user_guide/introduction.md
new file mode 100644
index 000000000..fc8033ec1
--- /dev/null
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+# 1. Introduction
+
+In this user guide, you will learn how to:
+
+- Install DMFF
+- Compute energy and force
+- Auto differentiate potential functions
+- Couple DMFF with MD engine
+
+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:
+
+- ADMP module: Automatic Differentiable Multipolar Polarizable potential (MPID like potentials)
+- Classical module: implements classical force fields (OPLS or GAFF like potentials)
+- SGNN module: implements subgragh neural network model for intramolecular interactions
+
+Each module implements a particular form of force field, which takes a unique set of input parameters, usually provided in a XML file. With DMFF, one can easily compute the energy as well as energy gradients including: forces, virial tensors, and gradients with respect to force field parameters etc.
+
diff --git a/docs/user_guide/multipole_pme.md b/docs/user_guide/multipole_pme.md
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+# Notes on Multipolar Ewald
+
+
+
+## References:
+
+* [Anthony's book](https://oxford.universitypressscholarship.com/view/10.1093/acprof:oso/9780199672394.001.0001/acprof-9780199672394)
+* The Multipolar Ewald paper in JCTC:  ***J. Chem. Theory Comput.*** 2015, **11**, 2, 436–450 [Link](https://pubs.acs.org/doi/abs/10.1021/ct5007983)
+* The `convert_mom_to_xml.py` code, which converts the CAMCASP moments (global harmonics) to OpenMM moments (local cartesian).
+* The dispersion Ewald/PME: [Link](https://aip.scitation.org/doi/pdf/10.1063/1.470117)
+
+
+
+## Relevant mathematics
+
+### Cartesian Tensors
+
+Multipole operators in Cartesian Tensors:
+
+$$
+\displaylines{
+\begin{align}
+&\hat{q} = 1 \\
+&\hat{\mu}_{\alpha} = r_{\alpha} \\
+&\hat{\Theta}_{\alpha\beta}=\frac{3}{2}\left(r_{\alpha}r_{\beta}-\frac{1}{3}r^2\delta_{\alpha\beta}\right)
+\end{align}
+}
+$$
+
+Interaction Hamiltonian (up to quadrupole):
+
+$$
+\displaylines{
+\hat{H}' = T q^{A} q^{B}+T_{\alpha}\left(q^{A} \hat{\mu}_{\alpha}^{B}-\hat{\mu}_{\alpha}^{A} q^{B}\right)+T_{\alpha \beta}\left(\frac{1}{3} q^{A} \hat{\Theta}_{\alpha \beta}^{B}-\hat{\mu}_{\alpha}^{A} \hat{\mu}_{\beta}^{B}+\frac{1}{3} \hat{\Theta}_{\alpha \beta}^{A} q^{B}\right) \\
+-\frac{1}{3} T_{\alpha \beta \gamma}\left(\hat{\mu}_{\alpha}^{A} \hat{\Theta}_{\beta \gamma}^{B}-\hat{\Theta}_{\alpha \beta}^{A} \hat{\mu}_{\gamma}^{B}\right) +\frac{1}{9}T_{\alpha \beta \gamma \delta}\hat{\Theta}_{\alpha \beta}^{A} \hat{\Theta}_{\gamma \delta}^{B} + \cdots
+}
+$$
+
+And the corresponding interaction tensors are:
+
+$$
+T_{\alpha \beta \ldots v}^{(n)}=\frac{1}{4 \pi \epsilon_{0}} \nabla_{\alpha} \nabla_{\beta} \ldots \nabla_{v} \frac{1}{R}
+$$
+
+The first few terms are listed in the page 4 of Anthony's book (up to quad-quad interactions).
+
+### Spherical Tensors
+
+The often seen spherical harmonics include:
+
+* The original spherical harmonics (**adopting the convention without $(-1)^m$**):
+
+$$
+Y_{lm}(\theta, \phi) = \sqrt{\frac{2 l+1}{4 \pi} \frac{(l-m) !}{(l+m) !}} P_{l}^{m}(\cos \theta) e^{i m \phi}
+$$
+
+  with $P_l^m$ being the associated Legendre Polynomials:
+$$
+P_{\ell}^{m}(x)=\frac{(-1)^{m}}{2^{\ell} \ell !}\left(1-x^{2}\right)^{m / 2} \frac{d^{\ell+m}}{d x^{\ell+m}}\left(x^{2}-1\right)^{\ell}
+$$
+  Note we have:
+$$
+P_{\ell}^{-m}(x)=(-1)^{m} \frac{(\ell-m) !}{(\ell+m) !} P_{\ell}^{m}(x)
+$$
+  The exact form of these polynomials can be found in: 
+
+  [Associated_Legendre_polynomials](https://en.wikipedia.org/wiki/Associated_Legendre_polynomials)
+
+  The lowest few orders of them are:
+
+$$
+\displaylines{
+\begin{aligned}
+&P_{0}^{0}(x)=1 \\
+&P_{1}^{0}(x)=x \\
+&P_{1}^{1}(x)=-\left(1-x^{2}\right)^{1 / 2} \\
+&P_{2}^{0}(x)=\frac{1}{2}\left(3 x^{2}-1\right) \\
+&P_{2}^{1}(x)=-3 x\left(1-x^{2}\right)^{1 / 2} \\
+&P_{2}^{2}(x)=3\left(1-x^{2}\right)
+\end{aligned}
+}
+$$
+
+* We also use the renormalized spherical harmonics:
+
+$$
+\displaylines{
+C_{l m}(\theta, \varphi)=\sqrt{\frac{4 \pi}{2 l+1}} Y_{l m}(\theta, \varphi) \\
+ = \sqrt{\frac{(l-m) !}{(l+m) !}} P_{l}^{m}(\cos \theta) e^{i m \phi} \\
+ =\epsilon_m\sqrt{\frac{(l-|m|)!}{(l+|m|)!}} P_l^{|m|}(\cos\theta)e^{im\phi}
+}
+$$
+
+**Note that I believe the equation B.1.3 in Pg. 272 of Anthony's book is not quite right** (missing an absolute value in $P_l^m$). Definition of $\epsilon_m$ can be found in Pg. 272.
+
+* Now we can define the regular and irregular spherical harmonics:
+
+$$
+\displaylines{
+\begin{aligned}
+R_{l m}(\vec{r}) &=r^{l} C_{l m}(\theta, \varphi) \\
+I_{l m}(\vec{r}) &=r^{-l-1} C_{l m}(\theta, \varphi)
+\end{aligned}
+}
+$$
+
+In particular:
+
+$$
+R_{lm}(\vec{r}) = r^l \cdot \sqrt{\frac{(l-m) !}{(l+m) !}} P_{l}^{m}(\cos \theta) e^{i m \phi}
+$$
+
+From this we can define the real-valued regular spherical harmonics (for $m>0$):
+
+$$
+\displaylines{
+\begin{aligned}
+R_{l m c} &=\sqrt{\frac{1}{2}}\left[(-1)^{m} R_{l m}+R_{l,-m}\right] \\
+\mathrm{i} R_{l m s} &=\sqrt{\frac{1}{2}}\left[(-1)^{m} R_{l m}-R_{l,-m}\right]
+\end{aligned}
+}
+$$
+
+According to my derivation, that is:
+
+$$
+\displaylines{
+\begin{cases}
+R_{l0} = r^l\cdot C_{l0} = r^l\cdot P_l^{0}(\cos\theta)\\
+R_{lmc} = (-1)^m \cdot \sqrt{2} \cdot r^l \sqrt{\frac{(l-m)!}{(l+m)!}}P_l^m(\cos\theta)\cos(m\phi) \\
+R_{lms} = (-1)^m \cdot \sqrt{2} \cdot r^l \sqrt{\frac{(l-m)!}{(l+m)!}}P_l^m(\cos\theta)\sin(m\phi)
+\end{cases}
+}
+$$
+
+In Anthony's book, they usually use Greek letters ($\mu,\nu,\kappa$ etc.​) or letter $t,u$ to represent $1c, 1s, 2c, 2s$​ etc. These are the projector functions to compute all the moments.
+
+In the real-valued regular spherical harmonics representation, the interaction energy is:
+
+$$
+\hat{H}' = \sum_{at,bu} {\hat{Q}_t^a T_{tu}^{ab}\hat{Q}_u^b}
+$$
+
+The interaction tensor $T_{tu}^{AB}$ can be found in Appendix F of Anthony's book (pg. 291).
+
+* A couple of things regarding paper: ***J. Chem. Theory Comput.*** 2015, **11**, 2, 436–450 (https://pubs.acs.org/doi/abs/10.1021/ct5007983)
+
+In this paper, the definition (***in their notation***) of:
+
+$$
+\displaylines{
+C_{l\mu} = (-1)^{\mu}\sqrt{\left(2-\delta_{\mu, 0}\right)(l+\mu) !(l-\mu) !}\cdot R_{l\mu} \\
+=
+\begin{cases}
+(-1)^{m}\sqrt{\left(2-\delta_{m, 0}\right)(l+m) !(l-m) !} \cdot R_{l mc}(\vec{r}) & \mu \geq 0 \\ 
+(-1)^{-m}\sqrt{2(l-m) !(l+m) !} \cdot R_{lms}(\vec{r}) & \mu<0
+\end{cases} \\
+(\text{Here, we assumes $m=|\mu|$}) \\
+=
+\begin{cases}
+r^l\cdot P_l^0(\cos\theta) & \mu=0 \\
+(-1)^m\cdot\sqrt{2}\cdot r^l\sqrt{\frac{(l-m)!}{(l+m)!}}P_l^m(\cos\theta)\cos(m\phi) & \mu\gt 0 \\
+(-1)^m\cdot\sqrt{2}\cdot r^l\sqrt{\frac{(l-m)!}{(l+m)!}}P_l^m(\cos\theta)\sin(m\phi) & \mu\lt 0
+\end{cases}
+}
+$$
+
+This is identical to Eqn. 14. **Therefore, the $C_{l\mu}$ in the JCTC paper is identical to the $R_\mu$ in Anthony's book**.
+
+And the interaction function also checks out! So we have a compact form for the interaction tensor in table F.1 of the book
+
+$$
+T_{tu}^{ab} = \frac{R_t(\nabla_a)}{(2l_t-1)!!}\frac{R_u(\nabla_b)}{(2l_u-1)!!}\frac{1}{R_{ab}}
+$$
+
+This is verified manually by computing the $T_{21c,11c}=T_{xz, x} = \sqrt{3}\frac{1}{R^4}\left(\hat{z}-5\hat{x}^2\hat{z}\right)$​ tensor.
+
+
+
+## Rotations
+
+Assume the local frame matrix for a particular atom is:
+
+$$
+\displaylines{
+\mathbf{R} = 
+\left[
+\matrix{
+\mathbf{r_1^T} \\
+\mathbf{r_2^T} \\
+\mathbf{r_3^T} \\
+}\right] = \left[
+\matrix{
+x_1 & y_1 & z_1 \\
+x_2 & y_2 & z_2 \\
+x_3 & y_3 & z_3 
+}\right]
+}
+$$
+
+Then for any vector, the local ($\vec{r}'$)-to-global (\vec{r}) transform is:
+
+$$
+\vec{r}=\mathbf{R}^T\cdot\vec{r}'
+$$
+
+Following the convention in the `convert_mom_to_xml.py` code, assuming the order for spherical harmonics is: $Q_{00}, Q_{10}, Q_{11c}, Q_{11s}, Q_{20}, Q_{21c}, Q_{21s}, Q_{22c}, Q_{22s}$​​
+
+* **Dipole rotation**
+
+For dipole, the harmonics-to-cartesian conversion is:
+
+$$
+\mathbf{C}_1=\left[
+\matrix{
+0 & 1 & 0 \\
+0 & 0 & 1 \\
+1 & 0 & 0
+}
+\right]
+$$
+
+So the **local-harmonics-to-global-harmonics** conversion for dipole moments is:
+
+$$
+\mathbf{R}_{1}^{l-g}=\mathbf{C}_1^T\mathbf{R}^T\mathbf{C}_1
+$$
+
+* **Quadrupole rotation**
+
+First of all, the cartesian moments are:
+
+$$
+\displaylines{
+\mathbf{\Theta}=
+\int {d\vec{r}\cdot\rho(\vec{r})\cdot\left(\frac{3}{2}\left[\matrix{
+xx & xy & xz \\
+yx & yy & yz \\
+zx & zy & zz \\
+}\right] - \frac{1}{2}r^2\mathbf{I} \right)} \\
+= \int {d\vec{r}\cdot\rho(\vec{r})\cdot\left(\frac{3}{2}\vec{r}\vec{r}^T -\frac{1}{2}(\vec{r}^T\cdot\vec{r})\mathbf{I}\right)}
+}
+$$
+
+Then obviously, the **local-to-global** conversion is:
+
+$$
+\mathbf{\Theta} = \mathbf{R}^T\mathbf{\Theta}'\mathbf{R}
+$$
+
+The conversion between $\vec{\Theta}=[xx,yy,zz,xy,xz,yz]$​​​​ and harmonic moments ($\vec{Q}=[Q_{20}, Q_{21c}, Q_{21s}, Q_{22c}, Q_{22s}]$​​​​​) is:
+
+$$
+\displaylines{
+\mathbf{C}_2^{h-c} = \left[\matrix{
+-\frac{1}{2} & 0 & 0 & \frac{\sqrt{3}}{2} & 0 \\
+-\frac{1}{2} & 0 & 0 & -\frac{\sqrt{3}}{2} & 0 \\
+1 & 0 & 0 & 0 & 0 \\
+0 & 0 & 0 & 0 & \frac{\sqrt{3}}{2} \\
+0 & \frac{\sqrt{3}}{2} & 0 & 0 & 0 \\
+0 & 0 & \frac{\sqrt{3}}{2} & 0 & 0
+}\right]
+}
+$$
+
+$$
+\vec{\Theta} = \mathbf{C}_2^{h-c} \vec{Q}
+$$
+
+And the inversed conversion is:
+
+$$
+\displaylines{
+\mathbf{C}_2^{c-h} = \left[\matrix{
+0 & 0 & 1 & 0 & 0 & 0 \\
+0 & 0 & 0 & 0 & \frac{2}{\sqrt{3}} & 0 \\
+0 & 0 & 0 & 0 & 0 & \frac{2}{\sqrt{3}} \\
+\frac{1}{\sqrt{3}} & -\frac{1}{\sqrt{3}} & 0 & 0 & 0 & 0 \\
+0 & 0 & 0 & \frac{2}{\sqrt{3}} & 0 & 0 \\
+}\right]
+}
+$$
+
+$$
+\vec{Q} = \mathbf{C}_2^{c-h}\vec{\Theta}
+$$
+
+So the rotation procedure from **local-to-global** rotation for (spherical harmonics) quadrupole moments is:
+
+$$
+\displaylines{
+\vec{\Theta}' = \mathbf{C}_2^{h-c} \vec{Q}' \\
+\mathbf{\Theta} = \mathbf{R}^T\mathbf{\Theta}'\mathbf{R} \\
+\vec{Q} = \mathbf{C}_2^{c-h}\vec{\Theta}
+}
+$$
+
+And vice-versa for the invert process.
+
+Using `sympy`, we can derive the actual linear transformation matrix, which is coded in `test_rot_quad.py`. The derivation is done using `derive_rot_mat.py`
+
+
+
+
+
+## Multipolar Ewald
+
+* **The reciprocal space part:**
+
+  The structure factor is:
+
+  $$
+  S(\vec{k}) = \sum_{a,t} Q_t^a\frac{R_t(\vec{k})(-i)^{l_t}}{(2l-1)!!}e^{-i\vec{k}\cdot\vec{R}_a}
+  $$
+
+  The reciprocal space energy is:
+
+  $$
+  E_{recip} = \sum_{k\neq 0} {\frac{2\pi}{V k^2}\exp\left(-\frac{k^2}{4\kappa^2}\right)\left|S(\vec{k})\right|^2}
+  $$
+  
+* The real space part:
+
+$$
+\displaylines{
+E_{real} = \sum_{\substack{a<b \\ t\in a, u\in b}} {Q_t^a \tilde{T}_{tu}^{ab} Q_u^b}
+}
+$$
+
+​    And the damped real space operator is (**to be derived!**):
+
+$$
+\displaylines{
+\tilde{T}_{t, u}^{a, b}=\frac{C_{t}\left(\nabla_{a}\right)}{(2 l_t-1) ! !} \frac{C_u\left(\nabla_{b}\right)}{(2 l_u-1) ! !} \frac{\operatorname{erfc}\left(\kappa R_{a b}\right)}{R_{a b}}
+}
+$$
+
+* The self energy is:
+
+$$
+E_{self} = - \sum_{a, l \mu \in a} {Q_{l \mu}^a}^2 \sqrt{\frac{\kappa^2}{\pi}} \frac{(2 \kappa^2)^{l}}{(2 l+1) ! !}
+$$
+
+## Multipolar PME
+
+* The real space and the self parta are the same as ewald
+* The reciprocal space part, the structural factor is:
+
+$$
+\displaylines{
+\begin{align}
+S(\vec{k}) & = \sum_{\vec{m}} {\exp\left[-2\pi i\left(\frac{m_1k_1}{K_1}+ \frac{m_2k_2}{K_2} + \frac{m_3k_3}{K_3}\right)\right]}
+\sum_{a,l\mu} {Q_{l\mu}^a \frac{R_{l\mu}(\nabla_a)}{(2l-1)!!}\theta(\vec{R_m}-\vec{R}_a)} \\
+& =FFT\left(\sum_{a,l\mu} {Q_{l\mu}^a \frac{R_{l\mu}(\nabla_a)}{(2l-1)!!}\theta(\vec{R}_m-\vec{R}_a)}\right) \\
+& =FFT\left(Q(\vec{m})\right)
+\end{align}
+}
+$$
+
+Here, $Q(\vec{m})$ is the "spreading" of moments on real space grid.
+
+And the energy is:
+
+$$
+\displaylines{
+E_{recip} = \sum_{\vec{k}\neq 0} {\frac{2\pi}{Vk^2}\exp\left[\frac{k^2}{4\kappa^2}\right]\left|S(\vec{k})\right|^2}\frac{1}{\left|\theta(\vec{k})\right|^2} \\
+\theta(\vec{k}) = \theta(k_1)\theta(k_2)\theta(k_3) \\
+\theta(k) = \sum_{m=-n/2}^{n/2} {M_n\left(m+\frac{n}{2}\right)\exp\left(-2\pi i\frac{mk}{K}\right)}
+}
+$$
+
+The expression for $M_6(u)$​​ and its derivatives (related to $R_{l\mu}(\nabla_a)\theta(\vec{R}_m-\vec{R}_a)$​​​) is (**dervied by `derive_theta.py` code**):
+
+$$
+\displaylines{
+M_6(u)=\begin{cases}
+\frac{u^{5}}{120}  & 0 \le u \le 1  \\
+\frac{u^{5}}{120} - \frac{\left(u - 1\right)^{5}}{20}  & 1 \le u \le 2  \\
+\frac{u^{5}}{120} + \frac{\left(u - 2\right)^{5}}{8} - \frac{\left(u - 1\right)^{5}}{20}  & 2 \le u \le 3  \\
+\frac{u^{5}}{120} - \frac{\left(u - 3\right)^{5}}{6} + \frac{\left(u - 2\right)^{5}}{8} - \frac{\left(u - 1\right)^{5}}{20}  & 3 \le u \le 4  \\
+\frac{u^{5}}{24} - u^{4} + \frac{19 u^{3}}{2} - \frac{89 u^{2}}{2} + \frac{409 u}{4} - \frac{1829}{20}  & 4 \le u \le 5  \\
+- \frac{u^{5}}{120} + \frac{u^{4}}{4} - 3 u^{3} + 18 u^{2} - 54 u + \frac{324}{5}  & 5 \le u \le 6  \\
+\end{cases}
+}
+$$
+
+$$
+\displaylines{
+M'_6(u)=\begin{cases}
+\frac{u^{4}}{24}  & 0 \le u \le 1  \\
+\frac{u^{4}}{24} - \frac{\left(u - 1\right)^{4}}{4}  & 1 \le u \le 2  \\
+\frac{u^{4}}{24} + \frac{5 \left(u - 2\right)^{4}}{8} - \frac{\left(u - 1\right)^{4}}{4}  & 2 \le u \le 3  \\
+- \frac{5 u^{4}}{12} + 6 u^{3} - \frac{63 u^{2}}{2} + 71 u - \frac{231}{4}  & 3 \le u \le 4  \\
+\frac{5 u^{4}}{24} - 4 u^{3} + \frac{57 u^{2}}{2} - 89 u + \frac{409}{4}  & 4 \le u \le 5  \\
+- \frac{u^{4}}{24} + u^{3} - 9 u^{2} + 36 u - 54  & 5 \le u \le 6  \\
+\end{cases}
+}
+$$
+
+$$
+\displaylines{
+M''_6(u)=\begin{cases}
+\frac{u^{3}}{6}  & 0 \le u \le 1  \\
+\frac{u^{3}}{6} - \left(u - 1\right)^{3}  & 1 \le u \le 2  \\
+\frac{5 u^{3}}{3} - 12 u^{2} + 27 u - 19  & 2 \le u \le 3  \\
+- \frac{5 u^{3}}{3} + 18 u^{2} - 63 u + 71  & 3 \le u \le 4  \\
+\frac{5 u^{3}}{6} - 12 u^{2} + 57 u - 89  & 4 \le u \le 5  \\
+- \frac{u^{3}}{6} + 3 u^{2} - 18 u + 36  & 5 \le u \le 6  \\
+\end{cases}
+}
+$$
+
+And we have something like:
+
+$$
+\displaylines{
+\partial_\alpha\partial_\beta \theta(\vec{R}_m-\vec{R}_a) =  (2\pi)^2 \frac{K_\alpha K_\beta}{L_\alpha L_\beta}
+M'_\alpha M'_\beta M_\gamma \\
+\partial_\alpha^2 \theta(\vec{R}_m-\vec{R}_a) =  (2\pi)^2 \left(\frac{K_\alpha}{L_\alpha}\right)^2
+M''_\alpha M_\beta M_\gamma
+}
+$$
+
+**Also, be aware of the position of $R_a$, taking derivative w.r.t $a$ (i.e., the $\nabla_a$) gives a $(-1)^l$ term!!!**
+
+
+
+## FFP Method
+
+* The real space part is the same as Ewald, but simply replacing $\kappa$ with $\kappa/\sqrt{2}$​.
+* There is no self term.
+* The reciprocal space part is computed as following:
+
+  First define the gaussian multipole function
+
+$$
+\displaylines{
+\chi_{l \mu}\left(\vec{r}-\vec{R}_{a}\right)=\frac{C_{l \mu}\left(\vec{r}-\vec{R}_{a}\right)}{(2 l-1) ! !}(2 \kappa^2)^{l}\left(\frac{\kappa^2}{\pi}\right)^{3 / 2} \mathrm{e}^{-\kappa^2\left|\vec{r}-\vec{R}_{a}\right|^{2}}
+}
+$$
+
+​       Then, use this function to spread moments on real space grid:
+
+$$
+Q(\vec{m}) = \sum_{a,l\mu} {Q_{l\mu}^a} \chi_{l\mu}(\vec{R}_m - \vec{R}_a)
+$$
+
+​        Then do Fourier transform:
+
+$$
+\tilde{\rho}(\vec{k}) = \frac{V}{K}FFT(Q(\vec{m}))
+$$
+
+​        And the energy is:
+
+$$
+E_{recip} = \sum_{\vec{k}\neq 0} {\frac{2\pi}{Vk^2}}\left|\tilde{\rho}(\vec{k})\right|^2
+$$
+
+* This seems to be simpler to code, but maybe slower than PME.
+
+## Notes on the MPID Code:
+
+* NOTE! We may directly copy the real space code from MPID plugin (`reference/src/SimTKReference/MPIDReferenceForce.cpp`)! Just notice the key quantities in the `calculatePmeDirectElectrostaticPairIxn` are:
+  * mScale: the scaling between permanent multipole interactions
+  * pScale: the scaling between permanent and induced dipole
+  * dScale: the scaling between induced-induced dipole (? not sure about this yet, seems to be equivalent to pScale)
+  * `rInvVec[n]` is simply $\frac{1}{r^n}$​​
+  * `alphaRVec[n]` is simply $\kappa^n r^n$
+  * `X` is: $ 2\frac{\exp(-\kappa^2 r^2)}{\sqrt{\pi}}$​​
+
+* Regarding why the final energy is computed as the **interactions between fixed multipoles and fixed multipoles + half induced dipoles**. It can be understood as this:
+
+  The energy as a function of induced dipole moments ($\mathbf{\mu}$​) is effectively a quadratic function:
+
+  $$
+  E_{tot} = \frac{1}{2}\mathbf{\mu}^T\mathbf{K}\mathbf{\mu} - F^T\mathbf{\mu}
+  $$
+
+  The first term contains the energy penalty for being polarized (the diagonal $\frac{1}{2\alpha} \mu^2$​​​ terms), and also the off-diagonal induced dipole - induced dipole interactions. $\mathbf{K}$​ must be symmetric, and $F$​, as a vector, is effectively the permanent electric field on each site. The second term is the interactions between induced dipole and fixed multipoles
+
+  Then we minimize $E_{tot}$​ with respect to $\mu$, we obtain:
+
+  $$
+  \mathbf{K\mu} = F
+  $$
+
+  Then we have the total energy:
+
+  $$
+  E_{tot} = \frac{1}{2}\mu^TF-F^T\mu=-\frac{1}{2} F^T\mu
+  $$
+
+  That is, exactly the interactions between fixed multipole with half induced dipole (**formally, without the induced dip - induced dip interaction!**).
+
+
+
+
+
+## Notes on the Dispersion PME
+
+### Ewald    
+
+​    Another extension for PME is the PME for potential with form $C_iC_j/r^p$​​ (e.g., dispersion interactions). See the original derivation in the Appendix A of:
+
+​    https://aip.scitation.org/doi/pdf/10.1063/1.470117
+
+​    Assuming that $C_{ij}=\sqrt{C_iC_j}=c_ic_j$​​ (suppose we define $c_i=\sqrt{C_i}$​​)
+
+​    Then the basic Ewald energy ($\sum_{i<j}c_ic_j/r^p$) equations are:
+
+$$
+\displaylines{
+E_{real} = \sum_{i<j} \frac{c_ic_j}{r^p}g_p(\kappa r_{ij}) \\
+E_{recip} = \frac{\pi^{3/2}\kappa^{p-3}}{2V} \sum_\vec{k} f_p\left(\frac{k}{2\kappa}\right)\left|S(\vec{k})\right|^2 \\
+E_{self} =-\frac{\kappa^p}{p\Gamma(p/2)}\sum_i c_i^2
+}
+$$
+
+In here, we have:
+
+$$
+\displaylines{
+f_p(x) = \frac{2x^{p-3}}{\Gamma(p/2)}\int_x^{\infty}{s^{2-p}\exp(-s^2)ds} \\
+g_p(x) = \frac{2}{\Gamma(p/2)}\int_x^{\infty}{s^{p-1}\exp(-s^2)ds} \\
+S(\vec{k}) = \sum_i {c_i\exp(i\vec{k}\cdot\vec{r}_i)}
+}
+$$
+
+* The real space part:
+
+​    The real space part mainly depends on $g_p$​, for dispersion, we have the following recursive relationship for $g$:
+
+$$
+\displaylines{
+\begin{align}
+g_2(x) &= \exp(-x^2) \\
+g_p(x) &= \frac{x^{p-2}}{\Gamma\left(\frac{p}2{}\right)}\exp(-x^2) + g_{p-2}(x)
+\end{align}
+}
+$$
+
+Therefore, we have:
+
+$$
+\displaylines{
+\begin{align}
+g_6 & = \left(1+x^2+\frac{1}{2}x^4\right)\exp(-x^2) \\
+g_8 & = \left(1+x^2+\frac{1}{2}x^4 + \frac{1}{6}x^6\right)\exp(-x^2) \\
+g_{10} & = \left(1+x^2+\frac{1}{2}x^4 + \frac{1}{6}x^6 + \frac{1}{24}x^8\right)\exp(-x^2)
+\end{align}
+}
+$$
+
+* The reciprocal space part:
+
+  The recursive relation of $f_p$​ is:
+
+$$
+\displaylines{
+\begin{align}
+f_2(x) & = \frac{\sqrt{\pi}}{x} \text{erfc}(x) \\
+f_p(x) & = \frac{2}{(p-3)\Gamma\left(\frac{p}{2}\right)}\exp(-x^2) - \frac{4 x^2}{(p-2)(p-3)}f_{p-2}(x)
+\end{align}
+}
+$$
+
+  Therefore, we have:
+
+$$
+\displaylines{
+\begin{align}
+f_6 & = \left(\frac{1}{3} - \frac{2}{3}x^2\right) \exp(-x^2) + \frac{2}{3}x^3 \sqrt{\pi}\cdot\text{erfc}(x) \\
+f_8 & = \left(\frac{1}{15} - \frac{2}{45}x^2 +\frac{4}{45}x^4\right) \exp(-x^2) - \frac{4}{45}x^5 \sqrt{\pi}\cdot\text{erfc}(x) \\
+f_{10} &= \left(\frac{1}{84} - \frac{1}{210}x^2 +\frac{1}{315}x^4 - \frac{2}{315}x^6\right) \exp(-x^2) + \frac{2}{315}x^7 \sqrt{\pi}\cdot\text{erfc}(x)
+\end{align}
+}
+$$
+  
+  NOTE: compare to the $p=1$ (Coulombic interaction case), the $\vec{k} = 0$ term is well defined and should not be dropped!
+  
+* **So literally, you can simply take the monopole (charge) PME code (use $\sqrt{C_i}$ as charges), and do the following changes:**
+
+  * In real space:
+
+  $$
+  \operatorname{erfc}(\kappa r) \rightarrow g_p(\kappa r)
+  $$
+
+  * In reciprocal space:
+
+  $$
+  \frac{2\pi}{Vk^2}\exp\left(-\frac{k^2}{4\kappa^2}\right) \rightarrow \frac{\pi^{3/2}\kappa^{p-3}}{2V}f_p\left(\frac{k}{2\kappa}\right)
+  $$
+
+  And include the $\Gamma$ point in the reciprocal space summation.
+
+  * In self-energy:
+
+  $$
+  \frac{\kappa}{\sqrt{\pi}} \rightarrow \frac{\kappa^p}{p\Gamma(p/2)}
+  $$
+
+That is it!
+
diff --git a/docs/user_guide/theory.md b/docs/user_guide/theory.md
new file mode 100644
index 000000000..7932b5e76
--- /dev/null
+++ b/docs/user_guide/theory.md
@@ -0,0 +1,247 @@
+# Theoretical background
+
+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:
+
+1. ADMP (**A**utomatic **D**ifferentiable **M**ultipolar **P**olarizable Potential) module
+  ADMP mainly deals with multipolar polarizable models. Its core function is very similar to the MPID plugin in OpenMM, implementing PME calculators for multipolar polarizable electrostatic interactions and long-range dispersion interactions (with the shape of $c_i c_j/r^p$). It also devises a user-defined real-space pairwise interaction calculator based on cutoff scheme.
+  
+2. Classical module
+  The classical module implements conventional (AMBER and OPLS like) force fields. For long-range interactions, it invokes the ADMP PME kernel, but wrapps it in a more "classical" way. It also incoporates the classical intramolecular terms: bonds, angles, proper and improper dihedrals etc.
+
+All interations involved in DMFF are briefly introduced below and the users are encouraged to read the references for more mathematical details:
+
+## Electrostatic Interaction
+
+The electrostatic interaction between two atoms can be described using multipole expansion, in which the electron cloud of an atom can be expanded as a series of multipole moments including charges, dipoles, quadrupoles, and octupoles etc. If only the charges (zero-moment) are considered, it is reduced to the point charge model in classical force fields:
+
+$$
+V=\sum_{ij} \frac{q_i q_j}{r_{ij}}
+$$
+
+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:
+
+$$
+V=\sum_{tu} \hat{Q}_t^A T^{AB}_{tu} \hat{Q}_u^B
+$$
+
+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:
+
+$$0, 10, 1c, 1s, 20, 21c, 21s, 22c, 22s, ...$$
+
+The $T_{tu}^{AB}$ represents the interaction tensor between multipoles. The mathematical expression of these tensors can be found in the appendix F of Ref 1. The user can also find the conversion rule between different representations in Ref 1 & 5.
+
+
+## Coordinate System for Multipoles
+
+Different to charges, the definition of multipole moments depends on the coordinate system. The exact value of the moment tensor will be rotated in accord to different coordinate systems. There are three types of frames involved in DMFF, each used in a different scenario:
+
+  - Global frame: coordinate system binds to the simulation box. It is same for all the atoms. We use this frame to calculate the charge density structure factor $S(\vec{k})$ in reciprocal space.
+  - Local frame: this frame is defined differently on each atom, determined by the positions of its peripheral atoms. Normally, atomic multipole moments are most stable in the local frame, so it is the most suitable frame for force field input. In DMFF API, the local frames are defined using the same way as the AMOEBA plugin in OpenMM. The details can found in the following references:
+      * [OpenMM forcefield.py](https://github.com/openmm/openmm/blob/master/wrappers/python/openmm/app/forcefield.py#L4894), line 4894~4933
+      * [J. Chem. Theory Comput. 2013, 9, 9, 4046–4063](https://pubs.acs.org/doi/abs/10.1021/ct4003702)
+  - Quasi internal frame, aka. QI frame: this frame is defined for each pair of interaction sites, in which the z-axis is pointing from one site to another. In this frame, the real-space interaction tensor ($T_{tu}^{AB}$) can be greatly simplified due to symmetry. We thus use this frame in the real space calculation of PME.
+
+
+## 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:
+
+$$
+\displaylines{
+1-\left(1+a u+\frac{1}{2} a^{2} u^{2}\right) e^{-a u} \\ 
+a=a_i + a_j \\ 
+u=r_{ij}/\left(\alpha_i \alpha_j\right)^{1/6} 
+}
+$$
+
+Other damping functions between multipole moments can be found in Ref 6, table I. 
+
+It is noted that the atomic damping parameter $a=a_i+a_j$ is only effective on topological neighboring pairs (with $pscale = 0$), while a default value of $a_{default}$ is set for all other pairs. In DMFF, the atomic $a_i$ is specified via the xml API, while $a_{default}$  is controlled by the `dmff.admp.pme.DEFAULT_THOLE_WIDTH` variable, which is set to 5.0 by default.
+
+We solve $U_{ind}$ by minimizing the electrostatic energy:
+
+$$
+V=V_{perm-perm}+V_{perm-ind}+V_{ind-ind}
+$$
+
+The last two terms are related to $U_{ind}$. Without introducing the nonlinear polarization terms (e.g., some force fields introduce $U^4$ to avoid polarization catastrophe), the last two terms are quadratic to $U_{ind}$: 
+
+$$
+V_{perm-ind}+V_{ind-ind}=U^TKU-FU
+$$
+
+where the off-diagonal term of $K$ matrix is induced-induced dipole interaction, the diagonal term is formation energy of the induced dipoles ($\sum_i \frac{U_i^2}{2\alpha_i}$); the $F$ matrix represents permanent multipole - induced dipole interaction. We use the gradient descent method to optimize energy to get $U_{ind}$.
+
+In the current version, we temporarily assume that the polarizability is spherically symmetric, thus the polarizability $\alpha_i$ is a scalar, not a tensor. **Thus the inputs (`polarizabilityXX, polarizabilityYY, polarizabilityZZ`) in the xml API is averaged internally**. In future, it is relatively simple to relax this restriction: simply change the reciprocal of the polarizability to the inverse of the matrix when calculating the diagonal terms of the $K$ matrix.
+
+## Dispersion Interaction
+
+In ADMP, we assume that the following expansion is used for the long-range dispersion interaction:
+
+$$
+V_{disp}=\sum_{ij}-\frac{C_{ij}^6}{r_{ij}^6}-\frac{C_{ij}^8}{r_{ij}^8}-\frac{C_{ij}^{10}}{r_{ij}^{10}}-...
+$$
+
+where the dispersion coefficients are determined by the following combination rule:
+
+$$
+C^n_{ij}=\sqrt{C_i^n C_j^n}
+$$
+
+Note that the dispersion terms should be consecutive even powers according to the perturbation theory, so the odd dispersion terms are not supported in ADMP. 
+
+In ADMP, this long-range dispersion is computed using PME (*vida infra*), just as electrostatic terms.
+
+In the classical module, dispersions are treated as short-range interactions using standard cutoff scheme.
+
+## Long-Range Interaction with PME
+
+The long-range potential includes electrostatic, polarization, and dispersion (in ADMP) interactions. Taking charge-charge interaction as example, the interaction decays in the form of $O(\frac{1}{r})$, and its energy does not converge with the increase of cutoff distance. The multipole electrostatics and dispersion interactions also converge slow with respect to cutoff distance. We therefore use Particle Meshed Ewald(PME) method to calculate these interactions.
+
+In PME, the interaction tensor is splitted into the short-range part and the long-range part, which are tackled in real space and reciprocal space, respectively. For example, the Coulomb interaction is decomposed as:
+
+$$
+\frac{1}{r}=\frac{erfc(\kappa r)}{r}+\frac{erf(\kappa r)}{r}
+$$
+
+The first term is a short-range term, which can be calculated directly by using a simple distance cutoff in real space. The second term is a long-range term, which needs to be calculated in reciprocal space by fast Fourier transform(FFT). The total energy of charge-charge interaction is computed as:
+
+$$
+\displaylines{
+E_{real} = \sum_{ij}\frac{erfc(\kappa r_{ij})}{r_{ij}}  \\
+E_{recip} = \sum_{\vec{k}\neq 0} {\frac{2\pi}{Vk^2}\exp\left[\frac{k^2}{4\kappa^2}\right]\left|S(\vec{k})\right|^2}\frac{1}{\left|\theta(\vec{k})\right|^2} \\ 
+E_{self} = -\frac{\kappa}{\sqrt{\pi}}\sum_i {q_i^2} \\
+E = E_{real}+E_{recip}+E_{self}
+}
+$$
+
+As for multipolar PME and dispersion PME, the users and developers are referred to Ref 2, 3, and 5 for mathematical details.
+
+The key parameters in PME include:
+
+  - $\kappa$: controls the separation of the long-range and the short-range. The larger $\kappa$ is, the faster the real space energy decays, the smaller the cutoff distance can be used in the real space, and more difficult it is to converge the reciprocal energy and the larger $K_{max}$ it needs;
+
+  - $r_{c}$: cutoff distance in real space;
+
+  - $K_{max}$: controls the number of maximum k-points in all three dimensions
+
+
+In DMFF, we determine these parameters in the same way as in [OpenMM](http://docs.openmm.org/latest/userguide/theory/02_standard_forces.html#coulomb-interaction-with-particle-mesh-ewald):
+
+$$
+\displaylines{
+\kappa=\sqrt{-\log (2 \delta)} / r_{c} \\ 
+K_{max}=\frac{2 \kappa d}{3 d^{1 / 5}}
+}
+$$
+
+where the user needs to specify the cutoff distance $r_c$ when building the neighbor list, the width of the box in each dimension $d$ (determined from the input box matrix), and the energy accuracy $\delta$.
+
+In the current version, the dispersion PME calculator uses the same parameters as in electrostatic PME.
+
+## Short-Range Interaction
+
+Short-range pair interaction refers to all interactions with the following form:
+
+$$
+V=\sum_{ij}v(r_{ij})
+$$
+
+Some common short-range pair interactions include:
+
+  -  The repulsive part of the Buckingham or the Lennard-Jones potential:
+
+$$
+\displaylines{
+v(r)=A\exp(-\beta r) \\ 
+v(r)=\frac{C^{12}}{r^{12}}
+}
+$$
+
+  - Tang-Tonnies Damping: damping function for short-range electrostatic and dispersion energies.
+$$
+    f_n(r, \beta) = 1 - e^{-\beta r}\sum_{k=0}^n {\frac{(\beta r)^k}{k!}}
+$$
+
+In ADMP, the user can define a pairwise kernel function $f(dr)=f(dr, m, a_i,a_j,b_i,b_j,\dots)$ ($a_i, b_i$ are atomic parameters), then use `generate_pairwise_interaction` to raise the kernel function into an energy calculator (see details in ADMP manual).
+
+## Combination Rule
+
+For most traditional force fields, pairwise parameters between interacting particles are determined by atomic parameters. This mathematical relationship is called the combination rule. For example, in the calculation of LJ potential, the following combination rule may be used:    
+
+$$
+\displaylines{
+v(r)=4\varepsilon\left[\left(\frac{\sigma}{r}\right)^{12}-\left(\frac{\sigma}{r}\right)^6\right] \\ 
+\sigma=\frac{\sigma_i + \sigma_j}{2} \\ 
+\varepsilon=\sqrt{\varepsilon_i \varepsilon_j}
+}
+$$
+
+In ADMP module, we do not make any assumptions about the specific mathematical forms of the combination rule and $v(r)$. Users need to write them in the definition of the pairwise kernel function.
+
+## Neighbor List
+
+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. 
+
+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).
+
+## Topological scaling
+
+In order to avoid double-counting with the bonding term, we often need to scale the non-bonding interactions between two atoms that are topologically connected. The scaling factor depends on the topological distance between the two atoms. We define two atoms separated by one bond as "1-2" interaction, and those separated by two bonds as "1-3" interaction, and so on. For example, in the OPLS-AA force field, all "1-2" nonbonding interactions are turned off completely, while all "1-3" non-bonding interactions are scaled by 50%. DMFF supports such feature, and important variables related to topological scaling include:
+
+  - `covalent_Map`: a $N\times N$ matrix, which defines the topological spacings between atoms. If the matrix element is 0, it indicates that the **topological** distance between the two atoms is too far (or the two atoms are not connected), so the nonbonding interaction is fully turned on between them.
+
+  - `mScales`: The list of scaling factors. The first element is the scaling factor for all 1-2 nonbonding interaction, the second element is the scaling for 1-3 interactions, and so on. The list can be of any length, but the last number of the list **must be 1**, which represents the complete, unscaled nonbonding interaction.
+
+  - `pScales`/`dScales`: similar to `mScales`, but only related to polarizable calculations. They are scaling factors for induced-perm and induced-induced interactions, respectively. 
+
+
+## General Many-Body Interactions (such as ML force field)
+
+  TODO:
+
+## Bonding Interaction
+
+Intramolecular bonding interactions refer to all interactions that depend on internal coordinates (IC), such as bonds, angles, and dihedrals, etc.
+
+  * Harmonic Bonding Terms
+    The definition of the bonding term in DMFF is the same as in OpenMM. For each bond, we have:
+$$
+E=\frac{1}{2}k(x-x_0)^2
+$$
+    Note prefactor $1/2$ before the force constant.
+  
+  * Harmonic Angle Terms
+    we have: 
+$$
+E=\frac{1}{2} k\left(\theta-\theta_{0}\right)^{2}
+$$
+  
+  * Dihedral Terms
+    1. Proper dihedral
+    2. Improper dihedral
+  
+  * Multi IC coupling term
+
+## Typification
+
+Before energy calculation, atomic and IC parameters (such as charge, multipole moment, dispersion coefficient, polarizability, force constant of each bond and angle, etc.) need to be assigned first. 
+
+Generally, these parameters should be dependent on the chemical and geometric environment of each atom and IC. However, in  conventional force field, in order to reduce the number of parameters, atoms and ICs are classified according to their topological environment, and atoms/ICS in the same class would share parameters. The process of classifying each atom and IC and assigning the corresponding parameters according to their class is called typification.
+
+In DMFF, the input parameters that need to be optimized are called **force field parameters**, and the parameters of each atom and IC after typification are called **atomic parameters**. Note that in an ideal force field, if we can directly predict atomic parameters using machine learning model, the process of typification is *not necessary*. Therefore, in DMFF, we decouple the typification code with the computation kernels, so that the core calculators based on atomic parameters has their own API and can be invoked independently. The typification code, in combination with the xml/pdb input parsers, composes the high-level API (the `dmff.api` module).
+
+The design of the high-level DMFF API is based on the existing framework of OpenMM. DMFF needs to keep the derivation chain uninterrupted when dispatching the force field params into atomic params. Therefore, maintaining the basic design logic of OpenMM, we rewrite the typification part of OpenMM using Jax. Briefly speaking, OpenMM/DMFF requires the users to clearly define the type of each atom in each residue and the connection mode between atoms in residue templates. Then the residue templates are used to match the PDB file to typify the whole system. See the following [documents](../dev_guide/arch.MD) for details.
+
+## References
+
+1. [Anthony's book](https://oxford.universitypressscholarship.com/view/10.1093/acprof:oso/9780199672394.001.0001/acprof-9780199672394)
+2. [The Multipolar Ewald paper in JCTC:  J. Chem. Theory Comput. 2015, 11, 2, 436–450](https://pubs.acs.org/doi/abs/10.1021/ct5007983)
+3. [The dispersion Ewald/PME](https://aip.scitation.org/doi/pdf/10.1063/1.470117)
+4. [Frenkel & Smit book](https://www.elsevier.com/books/understanding-molecular-simulation/frenkel/978-0-12-267351-1)
+5. Note on multipole ewald. [link](multipole_pme.md)
+6. [MPID Reference](https://doi.org/10.1063/1.4984113)
diff --git a/docs/user_guide/tutorial.md b/docs/user_guide/tutorial.md
new file mode 100644
index 000000000..c48fab261
--- /dev/null
+++ b/docs/user_guide/tutorial.md
@@ -0,0 +1,7 @@
+# Tutorial
+
+## install DMFF
+
+## compute energy and force
+
+## auto differentiation
\ No newline at end of file
diff --git a/docs/user_guide/xml_spec.md b/docs/user_guide/xml_spec.md
new file mode 100644
index 000000000..c9ac7c747
--- /dev/null
+++ b/docs/user_guide/xml_spec.md
@@ -0,0 +1,222 @@
+# How to write XML file
+
+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.
+
+Overall speaking, the typification process is composed by the following steps:
+
+1. Build the residue topology (draw all bonds) according to the residue name. This is done by matching the residue template in the topology file.
+
+2. Match the residue topology with the right parameter template.
+
+3. Use the information in the matched parameter template to define the potential function. More specifically, go over all forces (i.e., potential components), and for each force (e.g., the bond stretching potential), match all terms (e.g., find all bonds) and register these terms in the total potential. 
+
+The files involved in this process are introduced below.
+
+## Topology file
+
+Topology file is used to describe the bonding information of residues. Whenever a residue name is matched, the OpenMM topology module will add keys for atoms according to the information in the topology file.
+
+An example of the residue topology XML file is as follows:
+```xml
+<!-- residues.xml -->
+<Residues>
+    <Residue name="ALA">
+        <Bond from="-C" to="N"/>
+        <Bond from="C" to="CA"/>
+        <Bond from="C" to="O"/>
+        <Bond from="C" to="OXT"/>
+        <Bond from="CA" to="CB"/>
+        <Bond from="CA" to="HA"/>
+        <Bond from="CA" to="N"/>
+        <Bond from="CB" to="HB1"/>
+        <Bond from="CB" to="HB2"/>
+        <Bond from="CB" to="HB3"/>
+        <Bond from="H" to="N"/>
+        <Bond from="H2" to="N"/>
+        <Bond from="H3" to="N"/>
+        <Bond from="HXT" to="OXT"/>
+    </Residue>
+</Residues>
+```
+
+Where "-C" indicates an external bond between the "C" atom and the **previous** residue. During typification, the code will try to match all atoms in the topology template with the actual atoms in the real structure. Once a match is successful, the matched atom will be bonded accordingly. If the match fails, this template atom will be skipped. Therefore, the actual number of bonds in the matched structure can be less than the number of bonds defined in the template. 
+
+The XML file registration method is as follows:
+
+``` python
+try:
+    import openmm.app as app
+except:
+    import simtk.openmm.app as app
+    
+app.Topology.loadBondDefinations("residues.xml") # register residue topology
+
+# Create topology and add atoms and residues to it, which is automatically performed when reading PDB
+top = app.Topology()
+...
+top.createStandardBonds() # Connect keys according to template files
+```
+
+After this process, the bonding topologies are constructed in the matched residue, but the force field parameters are not yet assigned. It should be noted that disulfide bonds are not registered in this step. The OpenMM topology class will look for SG atoms in Cys that are not connected to Hg, and connect SG atom pairs within 0.3nm as disulfide bonds.
+
+## Force field Parameter File
+
+After all bonds are constructed using the topology file, the force field parameters will be assigned using the force field parameter file.
+
+The force field parameter file is as follows:
+``` xml
+<!-- tip3p.xml -->
+<ForceField>
+    <Residues>
+        <Residue name="HOH">
+            <Atom name="O" type="spce-O" charge="-0.8476" />
+            <Atom name="H1" type="spce-H" charge="0.4238" />
+            <Atom name="H2" type="spce-H" charge="0.4238" />
+            <Bond atomName1="O" atomName2="H1"/>
+            <Bond atomName1="O" atomName2="H2"/>
+        </Residue>
+    </Residues>
+    <AtomTypes>
+        <Type name="spce-O" class="OW" element="O" mass="15.99943"/>
+        <Type name="spce-H" class="HW" element="H" mass="1.007947"/>
+    </AtomTypes>
+    <HarmonicBondForce>
+        <Bond class1="OW" class2="HW" length="0.1" k="462750.4"/>
+    </HarmonicBondForce>
+    <HarmonicAngleForce>
+        <Angle class1="HW" class2="OW" class3="HW" angle="1.91061193216" k="836.8"/>
+    </HarmonicAngleForce>
+    <NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
+        <UseAttributeFromResidue name="charge"/>
+        <Atom type="spce-O" sigma="0.31657195050398818" epsilon="0.6497752"/>
+        <Atom type="spce-H" sigma="1" epsilon="0"/>
+    </NonbondedForce>
+</ForceField>
+```
+This file can be further divided into the residue part and the force field part.
+
+### Residue Part
+``` xml
+<!-- tip3p.xml -->
+<ForceField>
+    <Residues>
+        <Residue name="HOH">
+            <Atom name="O" type="spce-O" charge="-0.8476" />
+            <Atom name="H1" type="spce-H" charge="0.4238" />
+            <Atom name="H2" type="spce-H" charge="0.4238" />
+            <Bond atomName1="O" atomName2="H1"/>
+            <Bond atomName1="O" atomName2="H2"/>
+        </Residue>
+    </Residues>
+    ...
+</ForceField>
+```
+The `<atom>` node of the residue part defines all the atoms involved in the residue and some paramemters per atom, which can be called by the force field part on demand. The `<bond>` node defines the bonding information of the residue. The information contained in this part is different from that in the topology file discussed above. Take ALA as an example, we usually have at least three states for ALA, N-end, C-end and in-chain. The corresponding parameter templates in the force field file are as follows:
+
+``` xml
+<Residue name="ALA">
+  <Atom charge="-0.4157" name="N" type="protein-N"/>
+  <Atom charge="0.2719" name="H" type="protein-H"/>
+  <Atom charge="0.0337" name="CA" type="protein-CX"/>
+  <Atom charge="0.0823" name="HA" type="protein-H1"/>
+  <Atom charge="-0.1825" name="CB" type="protein-CT"/>
+  <Atom charge="0.0603" name="HB1" type="protein-HC"/>
+  <Atom charge="0.0603" name="HB2" type="protein-HC"/>
+  <Atom charge="0.0603" name="HB3" type="protein-HC"/>
+  <Atom charge="0.5973" name="C" type="protein-C"/>
+  <Atom charge="-0.5679" name="O" type="protein-O"/>
+  <Bond atomName1="N" atomName2="H"/>
+  <Bond atomName1="N" atomName2="CA"/>
+  <Bond atomName1="CA" atomName2="HA"/>
+  <Bond atomName1="CA" atomName2="CB"/>
+  <Bond atomName1="CA" atomName2="C"/>
+  <Bond atomName1="CB" atomName2="HB1"/>
+  <Bond atomName1="CB" atomName2="HB2"/>
+  <Bond atomName1="CB" atomName2="HB3"/>
+  <Bond atomName1="C" atomName2="O"/>
+  <ExternalBond atomName="N"/>
+  <ExternalBond atomName="C"/>
+</Residue>
+<Residue name="CALA">
+  <Atom charge="-0.3821" name="N" type="protein-N"/>
+  <Atom charge="0.2681" name="H" type="protein-H"/>
+  <Atom charge="-0.1747" name="CA" type="protein-CX"/>
+  <Atom charge="0.1067" name="HA" type="protein-H1"/>
+  <Atom charge="-0.2093" name="CB" type="protein-CT"/>
+  <Atom charge="0.0764" name="HB1" type="protein-HC"/>
+  <Atom charge="0.0764" name="HB2" type="protein-HC"/>
+  <Atom charge="0.0764" name="HB3" type="protein-HC"/>
+  <Atom charge="0.7731" name="C" type="protein-C"/>
+  <Atom charge="-0.8055" name="O" type="protein-O2"/>
+  <Atom charge="-0.8055" name="OXT" type="protein-O2"/>
+  <Bond atomName1="N" atomName2="H"/>
+  <Bond atomName1="N" atomName2="CA"/>
+  <\displaylines{Bond atomName1="CA" atomName2="HA"/>
+  <Bond atomName1="CA" atomName2="CB"/>
+  <Bond atomName1="CA" atomName2="C"/>
+  <Bond atomName1="CB" atomName2="HB1"/>
+  <Bond atomName1="CB" atomName2="HB2"/>
+  <Bond atomName1="CB" atomName2="HB3"/>
+  <Bond atomName1="C" atomName2="O"/>
+  <Bond atomName1="C" atomName2="OXT"/>
+  <ExternalBond atomName="N"/>
+</Residue>
+<Residue name="NALA">
+  <Atom charge="0.1414" name="N" type="protein-N3"/>
+  <Atom charge="0.1997" name="H1" type="protein-H"/>
+  <Atom charge="0.1997" name="H2" type="protein-H"/>
+  <Atom charge="0.1997" name="H3" type="protein-H"/>
+  <Atom charge="0.0962" name="CA" type="protein-CX"/>
+  <Atom charge="0.0889" name="HA" type="protein-HP"/>
+  <Atom charge="-0.0597" name="CB" type="protein-CT"/>
+  <Atom charge="0.03" name="HB1" type="protein-HC"/>
+  <Atom charge="0.03" name="HB2" type="protein-HC"/>
+  <Atom charge="0.03" name="HB3" type="protein-HC"/>
+  <Atom charge="0.6163" name="C" type="protein-C"/>
+  <Atom charge="-0.5722" name="O" type="protein-O"/>
+  <Bond atomName1="N" atomName2="H1"/>
+  <Bond atomName1="N" atomName2="H2"/>
+  <Bond atomName1="N" atomName2="H3"/>
+  <Bond atomName1="N" atomName2="CA"/>
+  <Bond atomName1="CA" atomName2="HA"/>
+  <Bond atomName1="CA" atomName2="CB"/>
+  <Bond atomName1="CA" atomName2="C"/>
+  <Bond atomName1="CB" atomName2="HB1"/>
+  <Bond atomName1="CB" atomName2="HB2"/>
+  <Bond atomName1="CB" atomName2="HB3"/>
+  <Bond atomName1="C" atomName2="O"/>
+  <ExternalBond atomName="C"/>
+</Residue>
+```
+
+In this example, the atom numbers and the bonding configurations of ALA, CALA and NALA are different. When matching each ALA, OpenMM will try to match CALA, NALA, and ALA separately. It will compare each parameter template with the topology of the residue, and select the one with the right number of atoms, element composition, and bonding configurations as the matched template. The parameter template contains atom type and class information, which are then used to assign force field parameters.
+
+
+### Forcefield Part
+```xml
+<!-- tip3p.xml -->
+<ForceField>
+    ...
+    <AtomTypes>
+        <Type name="spce-O" class="OW" element="O" mass="15.99943"/>
+        <Type name="spce-H" class="HW" element="H" mass="1.007947"/>
+    </AtomTypes>
+    <HarmonicBondForce>
+        <Bond class1="OW" class2="HW" length="0.1" k="462750.4"/>
+    </HarmonicBondForce>
+    <HarmonicAngleForce>
+        <Angle class1="HW" class2="OW" class3="HW" angle="1.91061193216" k="836.8"/>
+    </HarmonicAngleForce>
+    <NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
+        <UseAttributeFromResidue name="charge"/>
+        <Atom type="spce-O" sigma="0.31657195050398818" epsilon="0.6497752"/>
+        <Atom type="spce-H" sigma="1" epsilon="0"/>
+    </NonbondedForce>
+</ForceField>
+```
+
+The `<atomtypes>` node defines all atom types. The `type` label of each atom in the residue part will match the `name` label of each child node of `<atomtypes>`. For each atom type, it also defines a `class` tag for different matching scenarios. The `name` tag of different `<type>` must be different, but the `class` tag can be the same.
+
+The `<*Force>` node defines the matching rule of a potential function. For example, `<HarmonicBondForce>` defines harmonic bond, and the `<NonBondedForce>` node defines intermolecular interaction. For more information about each force, the readers are referred to this document: [details](http://docs.openmm.org/latest/userguide/application/05_creating_ffs.html#writing-the-xml-file).
+
+In the matching process, OpenMM will iterate all atoms, bonds, angles, dihedrals and impropers, and add all matched entries to the total potential function. Matching can be carried out according to the `type` tag, corresponding to the `name` of each atom defined in `<atomtype>`; It can also be based on the `class` tag, corresponding to the `class` of each atom in `<atomtype>`. This design is applicable to the situation when there are many types of atoms but they are roughly the same. For example, there are few kinds of LJ parameters in small molecular force field, but there are many kinds of intramolecular force parameters. We can even create a separate type for a specific small molecule to define the intra molecular interaction, but it belongs to the same class on LJ, so as to achieve the effect that the small molecule parameters can be tuned and do not affect each other.
diff --git a/examples/classical/gaff-2.11.xml b/examples/classical/gaff-2.11.xml
new file mode 100644
index 000000000..335d5f240
--- /dev/null
+++ b/examples/classical/gaff-2.11.xml
@@ -0,0 +1,7469 @@
+<ForceField>
+  <AtomTypes>
+    <Type element="C" name="c" class="c" mass="12.01"/>
+    <Type element="C" name="cs" class="cs" mass="12.01"/>
+    <Type element="C" name="c1" class="c1" mass="12.01"/>
+    <Type element="C" name="c2" class="c2" mass="12.01"/>
+    <Type element="C" name="c3" class="c3" mass="12.01"/>
+    <Type element="C" name="ca" class="ca" mass="12.01"/>
+    <Type element="C" name="cp" class="cp" mass="12.01"/>
+    <Type element="C" name="cq" class="cq" mass="12.01"/>
+    <Type element="C" name="cc" class="cc" mass="12.01"/>
+    <Type element="C" name="cd" class="cd" mass="12.01"/>
+    <Type element="C" name="ce" class="ce" mass="12.01"/>
+    <Type element="C" name="cf" class="cf" mass="12.01"/>
+    <Type element="C" name="cg" class="cg" mass="12.01"/>
+    <Type element="C" name="ch" class="ch" mass="12.01"/>
+    <Type element="C" name="cx" class="cx" mass="12.01"/>
+    <Type element="C" name="cy" class="cy" mass="12.01"/>
+    <Type element="C" name="cu" class="cu" mass="12.01"/>
+    <Type element="C" name="cv" class="cv" mass="12.01"/>
+    <Type element="C" name="cz" class="cz" mass="12.01"/>
+    <Type element="H" name="h1" class="h1" mass="1.008"/>
+    <Type element="H" name="h2" class="h2" mass="1.008"/>
+    <Type element="H" name="h3" class="h3" mass="1.008"/>
+    <Type element="H" name="h4" class="h4" mass="1.008"/>
+    <Type element="H" name="h5" class="h5" mass="1.008"/>
+    <Type element="H" name="ha" class="ha" mass="1.008"/>
+    <Type element="H" name="hc" class="hc" mass="1.008"/>
+    <Type element="H" name="hn" class="hn" mass="1.008"/>
+    <Type element="H" name="ho" class="ho" mass="1.008"/>
+    <Type element="H" name="hp" class="hp" mass="1.008"/>
+    <Type element="H" name="hs" class="hs" mass="1.008"/>
+    <Type element="H" name="hw" class="hw" mass="1.008"/>
+    <Type element="H" name="hx" class="hx" mass="1.008"/>
+    <Type element="F" name="f" class="f" mass="19.0"/>
+    <Type element="Cl" name="cl" class="cl" mass="35.45"/>
+    <Type element="Br" name="br" class="br" mass="79.9"/>
+    <Type element="I" name="i" class="i" mass="126.9"/>
+    <Type element="N" name="n" class="n" mass="14.01"/>
+    <Type element="N" name="n1" class="n1" mass="14.01"/>
+    <Type element="N" name="n2" class="n2" mass="14.01"/>
+    <Type element="N" name="n3" class="n3" mass="14.01"/>
+    <Type element="N" name="n4" class="n4" mass="14.01"/>
+    <Type element="N" name="na" class="na" mass="14.01"/>
+    <Type element="N" name="nb" class="nb" mass="14.01"/>
+    <Type element="N" name="nc" class="nc" mass="14.01"/>
+    <Type element="N" name="nd" class="nd" mass="14.01"/>
+    <Type element="N" name="ne" class="ne" mass="14.01"/>
+    <Type element="N" name="nf" class="nf" mass="14.01"/>
+    <Type element="N" name="nh" class="nh" mass="14.01"/>
+    <Type element="N" name="no" class="no" mass="14.01"/>
+    <Type element="N" name="ns" class="ns" mass="14.01"/>
+    <Type element="N" name="nt" class="nt" mass="14.01"/>
+    <Type element="N" name="nx" class="nx" mass="14.01"/>
+    <Type element="N" name="ny" class="ny" mass="14.01"/>
+    <Type element="N" name="nz" class="nz" mass="14.01"/>
+    <Type element="N" name="n+" class="n+" mass="14.01"/>
+    <Type element="N" name="nu" class="nu" mass="14.01"/>
+    <Type element="N" name="nv" class="nv" mass="14.01"/>
+    <Type element="N" name="n7" class="n7" mass="14.01"/>
+    <Type element="N" name="n8" class="n8" mass="14.01"/>
+    <Type element="N" name="n9" class="n9" mass="14.01"/>
+    <Type element="N" name="ni" class="ni" mass="14.01"/>
+    <Type element="N" name="nj" class="nj" mass="14.01"/>
+    <Type element="N" name="nk" class="nk" mass="14.01"/>
+    <Type element="N" name="nl" class="nl" mass="14.01"/>
+    <Type element="N" name="nm" class="nm" mass="14.01"/>
+    <Type element="N" name="nn" class="nn" mass="14.01"/>
+    <Type element="N" name="np" class="np" mass="14.01"/>
+    <Type element="N" name="nq" class="nq" mass="14.01"/>
+    <Type element="N" name="n5" class="n5" mass="14.01"/>
+    <Type element="N" name="n6" class="n6" mass="14.01"/>
+    <Type element="O" name="o" class="o" mass="16.0"/>
+    <Type element="O" name="oh" class="oh" mass="16.0"/>
+    <Type element="O" name="op" class="op" mass="16.0"/>
+    <Type element="O" name="oq" class="oq" mass="16.0"/>
+    <Type element="O" name="os" class="os" mass="16.0"/>
+    <Type element="O" name="ow" class="ow" mass="16.0"/>
+    <Type element="P" name="p2" class="p2" mass="30.97"/>
+    <Type element="P" name="p3" class="p3" mass="30.97"/>
+    <Type element="P" name="p4" class="p4" mass="30.97"/>
+    <Type element="P" name="p5" class="p5" mass="30.97"/>
+    <Type element="P" name="pb" class="pb" mass="30.97"/>
+    <Type element="P" name="pc" class="pc" mass="30.97"/>
+    <Type element="P" name="pd" class="pd" mass="30.97"/>
+    <Type element="P" name="pe" class="pe" mass="30.97"/>
+    <Type element="P" name="pf" class="pf" mass="30.97"/>
+    <Type element="P" name="px" class="px" mass="30.97"/>
+    <Type element="P" name="py" class="py" mass="30.97"/>
+    <Type element="S" name="s" class="s" mass="32.06"/>
+    <Type element="S" name="s2" class="s2" mass="32.06"/>
+    <Type element="S" name="s4" class="s4" mass="32.06"/>
+    <Type element="S" name="s6" class="s6" mass="32.06"/>
+    <Type element="S" name="sh" class="sh" mass="32.06"/>
+    <Type element="S" name="sp" class="sp" mass="32.06"/>
+    <Type element="S" name="sq" class="sq" mass="32.06"/>
+    <Type element="S" name="ss" class="ss" mass="32.06"/>
+    <Type element="S" name="sx" class="sx" mass="32.06"/>
+    <Type element="S" name="sy" class="sy" mass="32.06"/>
+  </AtomTypes>
+  <HarmonicBondForce>
+    <Bond type1="ow" type2="hw" length="0.09572000000000001" k="462750.3999999999"/>
+    <Bond type1="hw" type2="hw" length="0.15136000000000002" k="462750.3999999999"/>
+    <Bond type1="br" type2="br" length="0.2542" k="67780.79999999999"/>
+    <Bond type1="br" type2="c1" length="0.1787" k="189953.59999999998"/>
+    <Bond type1="br" type2="c2" length="0.18930000000000002" k="141335.52"/>
+    <Bond type1="br" type2="c" length="0.1946" k="122591.19999999998"/>
+    <Bond type1="br" type2="c3" length="0.1978" k="112716.95999999996"/>
+    <Bond type1="br" type2="ca" length="0.1908" k="135728.95999999996"/>
+    <Bond type1="br" type2="cc" length="0.1885" k="144347.99999999997"/>
+    <Bond type1="br" type2="cx" length="0.1937" k="125519.99999999997"/>
+    <Bond type1="br" type2="n1" length="0.18600000000000003" k="118407.19999999998"/>
+    <Bond type1="br" type2="n2" length="0.20379999999999998" k="74056.79999999999"/>
+    <Bond type1="br" type2="n" length="0.18730000000000002" k="114223.19999999998"/>
+    <Bond type1="br" type2="n3" length="0.1952" k="92382.71999999999"/>
+    <Bond type1="br" type2="n4" length="0.1926" k="98993.43999999997"/>
+    <Bond type1="br" type2="na" length="0.2002" k="81169.59999999999"/>
+    <Bond type1="br" type2="nh" length="0.19440000000000002" k="94391.03999999998"/>
+    <Bond type1="br" type2="no" length="0.2101" k="63345.75999999999"/>
+    <Bond type1="br" type2="o" length="0.18000000000000002" k="162004.47999999995"/>
+    <Bond type1="br" type2="oh" length="0.18660000000000002" k="134641.11999999997"/>
+    <Bond type1="br" type2="os" length="0.1887" k="127109.91999999998"/>
+    <Bond type1="br" type2="p2" length="0.221" k="111378.07999999997"/>
+    <Bond type1="br" type2="p3" length="0.2231" k="106106.23999999998"/>
+    <Bond type1="br" type2="p4" length="0.2171" k="122089.11999999998"/>
+    <Bond type1="br" type2="p5" length="0.21960000000000002" k="115059.99999999997"/>
+    <Bond type1="br" type2="s" length="0.22200000000000003" k="141586.55999999997"/>
+    <Bond type1="br" type2="s4" length="0.23410000000000003" k="107779.83999999998"/>
+    <Bond type1="br" type2="s6" length="0.2214" k="143594.87999999998"/>
+    <Bond type1="br" type2="sh" length="0.2209" k="145268.47999999998"/>
+    <Bond type1="br" type2="ss" length="0.2203" k="147276.79999999996"/>
+    <Bond type1="c1" type2="c1" length="0.1198" k="700652.6399999998"/>
+    <Bond type1="c1" type2="c2" length="0.1307" k="448441.1199999999"/>
+    <Bond type1="c1" type2="c3" length="0.14670000000000002" k="247609.11999999994"/>
+    <Bond type1="c1" type2="ca" length="0.144" k="272462.07999999996"/>
+    <Bond type1="c1" type2="ce" length="0.1315" k="434048.16"/>
+    <Bond type1="c1" type2="cg" length="0.1216" k="650026.2399999999"/>
+    <Bond type1="c1" type2="ch" length="0.12190000000000001" k="640486.7199999999"/>
+    <Bond type1="c1" type2="cl" length="0.16310000000000002" k="218823.19999999995"/>
+    <Bond type1="c1" type2="cx" length="0.14450000000000002" k="267692.31999999995"/>
+    <Bond type1="c1" type2="f" length="0.127" k="403504.9599999999"/>
+    <Bond type1="c1" type2="ha" length="0.1067" k="362920.1599999999"/>
+    <Bond type1="c1" type2="hc" length="0.10600000000000001" k="375053.7599999999"/>
+    <Bond type1="c1" type2="i" length="0.19890000000000002" k="128448.79999999997"/>
+    <Bond type1="c1" type2="n1" length="0.11530000000000001" k="746007.1999999998"/>
+    <Bond type1="c1" type2="n2" length="0.11970000000000001" k="616554.2399999999"/>
+    <Bond type1="c1" type2="n3" length="0.13470000000000001" k="335556.79999999993"/>
+    <Bond type1="c1" type2="n4" length="0.14170000000000002" k="259073.27999999997"/>
+    <Bond type1="c1" type2="n" length="0.133" k="358903.5199999999"/>
+    <Bond type1="c1" type2="na" length="0.13620000000000002" k="317565.5999999999"/>
+    <Bond type1="c1" type2="ne" length="0.1202" k="602914.3999999999"/>
+    <Bond type1="c1" type2="nf" length="0.1202" k="602914.3999999999"/>
+    <Bond type1="c1" type2="nh" length="0.1342" k="342251.19999999995"/>
+    <Bond type1="c1" type2="no" length="0.1405" k="270704.79999999993"/>
+    <Bond type1="c1" type2="o" length="0.1172" k="665255.9999999999"/>
+    <Bond type1="c1" type2="oh" length="0.13260000000000002" k="353296.9599999999"/>
+    <Bond type1="c1" type2="os" length="0.1318" k="364342.7199999999"/>
+    <Bond type1="c1" type2="p2" length="0.17700000000000002" k="180748.79999999996"/>
+    <Bond type1="c1" type2="p3" length="0.17900000000000002" k="170623.51999999996"/>
+    <Bond type1="c1" type2="p4" length="0.17900000000000002" k="170623.51999999996"/>
+    <Bond type1="c1" type2="p5" length="0.1753" k="189953.59999999998"/>
+    <Bond type1="c1" type2="s2" length="0.1595" k="318402.39999999997"/>
+    <Bond type1="c1" type2="s" length="0.1603" k="310118.07999999996"/>
+    <Bond type1="c1" type2="s4" length="0.1746" k="199995.19999999995"/>
+    <Bond type1="c1" type2="s6" length="0.17220000000000002" k="214722.87999999998"/>
+    <Bond type1="c1" type2="sh" length="0.168" k="243843.51999999993"/>
+    <Bond type1="c1" type2="ss" length="0.169" k="236647.03999999998"/>
+    <Bond type1="c2" type2="c2" length="0.13340000000000002" k="403170.23999999993"/>
+    <Bond type1="c2" type2="c3" length="0.15100000000000002" k="213886.07999999996"/>
+    <Bond type1="c2" type2="ca" length="0.1385" k="333381.11999999994"/>
+    <Bond type1="c2" type2="cc" length="0.1359" k="366518.3999999999"/>
+    <Bond type1="c2" type2="cd" length="0.1359" k="366518.3999999999"/>
+    <Bond type1="c2" type2="ce" length="0.13460000000000003" k="385346.3999999999"/>
+    <Bond type1="c2" type2="cf" length="0.13460000000000003" k="385346.3999999999"/>
+    <Bond type1="c2" type2="cl" length="0.17310000000000003" k="161251.35999999996"/>
+    <Bond type1="c2" type2="cu" length="0.13240000000000002" k="419571.5199999999"/>
+    <Bond type1="c2" type2="cx" length="0.14850000000000002" k="232630.39999999997"/>
+    <Bond type1="c2" type2="cy" length="0.1511" k="212798.23999999996"/>
+    <Bond type1="c2" type2="f" length="0.1339" k="308026.07999999996"/>
+    <Bond type1="c2" type2="h4" length="0.1087" k="329866.55999999994"/>
+    <Bond type1="c2" type2="h5" length="0.1091" k="323088.48"/>
+    <Bond type1="c2" type2="ha" length="0.10880000000000001" k="328192.9599999999"/>
+    <Bond type1="c2" type2="hc" length="0.1087" k="329615.5199999999"/>
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+    <Proper type1="hc" type2="c3" type3="c" type4="c3" periodicity1="2" phase1="0.0" k1="0.0"/>
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+    <Proper type1="ho" type2="oh" type3="c" type4="c3" periodicity1="2" phase1="3.141592653589793" k1="7.447520000000001"/>
+    <Proper type1="ho" type2="oh" type3="cs" type4="c3" periodicity1="2" phase1="3.141592653589793" k1="12.21728"/>
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+    <Proper type1="o" type2="n" type3="c" type4="c3" periodicity1="2" phase1="3.141592653589793" k1="1.5480800000000001"/>
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+    <Proper type1="os" type2="py" type3="c" type4="c3" periodicity1="2" phase1="0.0" k1="9.916080000000001"/>
+    <Proper type1="os" type2="py" type3="cs" type4="c3" periodicity1="2" phase1="0.0" k1="2.092"/>
+    <Improper type1="c" type2="" type3="o" type4="o" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
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+    <Improper type1="c2" type2="c2" type3="c3" type4="na" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c3" type3="ca" type4="n2" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c3" type3="ca" type4="na" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c2" type3="ca" type4="ca" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c3" type3="ca" type4="ca" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="ca" type3="ca" type4="f" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="ca" type3="ca" type4="cl" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
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+    <Improper type1="ca" type2="ca" type3="ca" type4="i" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
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+    <Improper type1="na" type2="c3" type3="ca" type4="ca" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c" type2="ca" type3="hc" type4="o" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="ca" type3="n2" type4="n2" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
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+    <Improper type1="c" type2="hc" type3="o" type4="os" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c2" type3="n2" type4="n2" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="n2" type3="n2" type4="na" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+  </PeriodicTorsionForce>
+  <NonbondedForce coulomb14scale="0.8333333333333334" lj14scale="0.5">
+    <UseAttributeFromResidue name="charge"/>
+    <Atom type="c" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cs" sigma="0.3315212309943831" epsilon="0.4133792"/>
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+    <Atom type="ca" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cp" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cq" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cc" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cd" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="ce" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cf" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cg" sigma="0.34789594943380253" epsilon="0.6677664"/>
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+    <Atom type="cv" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cz" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="h1" sigma="0.24219972551363267" epsilon="0.0870272"/>
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+    <Atom type="h3" sigma="0.20656377678801907" epsilon="0.0870272"/>
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+    <Atom type="hw" sigma="1.0" epsilon="0.0"/>
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+    <Atom type="br" sigma="0.36125943020590756" epsilon="1.6451488"/>
+    <Atom type="i" sigma="0.38411989131338875" epsilon="2.073172"/>
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+    <Atom type="n2" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="n3" sigma="0.336510263815969" epsilon="0.3589872"/>
+    <Atom type="n4" sigma="0.24995054436145359" epsilon="16.2121632"/>
+    <Atom type="na" sigma="0.3205809947356197" epsilon="0.8543728"/>
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+    <Atom type="nc" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="nd" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="ne" sigma="0.33841678707278927" epsilon="0.3937144"/>
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+    <Atom type="n6" sigma="0.3507646433062144" epsilon="0.2184048"/>
+    <Atom type="o" sigma="0.3048120874245357" epsilon="0.6121192000000001"/>
+    <Atom type="oh" sigma="0.3242871334030835" epsilon="0.389112"/>
+    <Atom type="op" sigma="0.3156097798883966" epsilon="0.3037584"/>
+    <Atom type="oq" sigma="0.3156097798883966" epsilon="0.3037584"/>
+    <Atom type="os" sigma="0.3156097798883966" epsilon="0.3037584"/>
+    <Atom type="ow" sigma="1.0" epsilon="0.0"/>
+    <Atom type="p2" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="p3" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="p4" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="p5" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pb" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pc" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pd" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pe" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pf" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="px" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="py" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="s" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="s2" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="s4" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="s6" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sh" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sp" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sq" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="ss" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sx" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sy" sigma="0.35324134174264454" epsilon="1.1815616"/>
+  </NonbondedForce>
+</ForceField>
diff --git a/examples/classical/lig-prm.xml b/examples/classical/lig-prm.xml
new file mode 100644
index 000000000..fefbe56b0
--- /dev/null
+++ b/examples/classical/lig-prm.xml
@@ -0,0 +1,145 @@
+<ForceField>
+    <Info>
+        <DateGenerated>2022-01-13</DateGenerated>
+    </Info>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="nb" charge="-0.7540151515151515"/>
+            <Atom name="C1" type="ca" charge="0.8628848484848485"/>
+            <Atom name="N2" type="nb" charge="-0.7490151515151515"/>
+            <Atom name="C2" type="ca" charge="0.44918484848484846"/>
+            <Atom name="C3" type="ca" charge="-0.30991515151515153"/>
+            <Atom name="C4" type="ca" charge="0.5867848484848485"/>
+            <Atom name="C5" type="c3" charge="-0.0171151515151515"/>
+            <Atom name="C6" type="c3" charge="-0.0231151515151515"/>
+            <Atom name="C7" type="cc" charge="-0.1356151515151515"/>
+            <Atom name="C8" type="cd" charge="-0.21381515151515149"/>
+            <Atom name="N3" type="na" charge="0.1603848484848485"/>
+            <Atom name="N4" type="nd" charge="-0.4778151515151515"/>
+            <Atom name="C9" type="cc" charge="0.25678484848484845"/>
+            <Atom name="N5" type="nh" charge="-0.7003151515151516"/>
+            <Atom name="C10" type="c" charge="0.6015848484848485"/>
+            <Atom name="O1" type="o" charge="-0.6191151515151515"/>
+            <Atom name="C11" type="ca" charge="0.1865848484848485"/>
+            <Atom name="C12" type="ca" charge="-0.1500151515151515"/>
+            <Atom name="C13" type="ca" charge="0.1055848484848485"/>
+            <Atom name="C14" type="ca" charge="-0.1370151515151515"/>
+            <Atom name="C15" type="ca" charge="-0.0830151515151515"/>
+            <Atom name="C16" type="ca" charge="0.0380848484848485"/>
+            <Atom name="O2" type="os" charge="-0.37091515151515153"/>
+            <Atom name="C17" type="c3" charge="0.8166848484848485"/>
+            <Atom name="F1" type="f" charge="-0.2079821515151515"/>
+            <Atom name="F2" type="f" charge="-0.2079821515151515"/>
+            <Atom name="F3" type="f" charge="-0.2079821515151515"/>
+            <Atom name="N6" type="n" charge="-0.6570151515151516"/>
+            <Atom name="C18" type="c3" charge="0.0052848484848485"/>
+            <Atom name="C19" type="c3" charge="0.1103848484848485"/>
+            <Atom name="O3" type="oh" charge="-0.5838151515151515"/>
+            <Atom name="N7" type="nh" charge="-0.6450151515151515"/>
+            <Atom name="C20" type="c3" charge="0.1547848484848485"/>
+            <Atom name="C21" type="c3" charge="0.10428484848484851"/>
+            <Atom name="N8" type="n4" charge="-0.6754151515151515"/>
+            <Atom name="C22" type="c3" charge="0.10428484848484851"/>
+            <Atom name="C23" type="c3" charge="0.1547848484848485"/>
+            <Atom name="C24" type="c3" charge="0.0830848484848485"/>
+            <Atom name="H1" type="hc" charge="0.0851848484848485"/>
+            <Atom name="H2" type="hc" charge="0.0851848484848485"/>
+            <Atom name="H3" type="hc" charge="0.061184848484848495"/>
+            <Atom name="H4" type="hc" charge="0.061184848484848495"/>
+            <Atom name="H5" type="hn" charge="0.44978484848484845"/>
+            <Atom name="H6" type="ha" charge="0.1649848484848485"/>
+            <Atom name="H7" type="ha" charge="0.1479848484848485"/>
+            <Atom name="H8" type="ha" charge="0.16998484848484852"/>
+            <Atom name="H9" type="hn" charge="0.3224848484848485"/>
+            <Atom name="H10" type="hn" charge="0.3224848484848485"/>
+            <Atom name="H11" type="h1" charge="0.0871848484848485"/>
+            <Atom name="H12" type="h1" charge="0.0871848484848485"/>
+            <Atom name="H13" type="h1" charge="0.0666848484848485"/>
+            <Atom name="H14" type="h1" charge="0.0666848484848485"/>
+            <Atom name="H15" type="ho" charge="0.3999848484848485"/>
+            <Atom name="H16" type="h1" charge="0.0859348484848485"/>
+            <Atom name="H17" type="h1" charge="0.0859348484848485"/>
+            <Atom name="H18" type="hx" charge="0.1051848484848485"/>
+            <Atom name="H19" type="hx" charge="0.1051848484848485"/>
+            <Atom name="H20" type="hn" charge="0.45978484848484846"/>
+            <Atom name="H21" type="hx" charge="0.1051848484848485"/>
+            <Atom name="H22" type="hx" charge="0.1051848484848485"/>
+            <Atom name="H23" type="h1" charge="0.0859348484848485"/>
+            <Atom name="H24" type="h1" charge="0.0859348484848485"/>
+            <Atom name="H25" type="hx" charge="0.1053518484848485"/>
+            <Atom name="H26" type="hx" charge="0.1053518484848485"/>
+            <Atom name="H27" type="hx" charge="0.1053518484848485"/>
+            <Atom name="H28" type="h4" charge="0.026084848484848502"/>
+            <Bond atomName1="F3" atomName2="C17"/>
+            <Bond atomName1="F2" atomName2="C17"/>
+            <Bond atomName1="F1" atomName2="C17"/>
+            <Bond atomName1="C17" atomName2="O2"/>
+            <Bond atomName1="O2" atomName2="C16"/>
+            <Bond atomName1="C16" atomName2="C15"/>
+            <Bond atomName1="C16" atomName2="C11"/>
+            <Bond atomName1="C15" atomName2="C14"/>
+            <Bond atomName1="N5" atomName2="C11"/>
+            <Bond atomName1="N5" atomName2="C1"/>
+            <Bond atomName1="C11" atomName2="C12"/>
+            <Bond atomName1="C14" atomName2="C13"/>
+            <Bond atomName1="C12" atomName2="C13"/>
+            <Bond atomName1="C13" atomName2="N7"/>
+            <Bond atomName1="C23" atomName2="N7"/>
+            <Bond atomName1="C23" atomName2="C22"/>
+            <Bond atomName1="N1" atomName2="C1"/>
+            <Bond atomName1="N1" atomName2="C2"/>
+            <Bond atomName1="C1" atomName2="N2"/>
+            <Bond atomName1="N7" atomName2="C20"/>
+            <Bond atomName1="C20" atomName2="C21"/>
+            <Bond atomName1="C2" atomName2="C3"/>
+            <Bond atomName1="C22" atomName2="N8"/>
+            <Bond atomName1="N8" atomName2="C21"/>
+            <Bond atomName1="N8" atomName2="C24"/>
+            <Bond atomName1="N2" atomName2="C4"/>
+            <Bond atomName1="C3" atomName2="C4"/>
+            <Bond atomName1="C3" atomName2="C6"/>
+            <Bond atomName1="C4" atomName2="C8"/>
+            <Bond atomName1="C6" atomName2="C5"/>
+            <Bond atomName1="C18" atomName2="N3"/>
+            <Bond atomName1="C18" atomName2="C19"/>
+            <Bond atomName1="C8" atomName2="N3"/>
+            <Bond atomName1="C8" atomName2="C7"/>
+            <Bond atomName1="N3" atomName2="N4"/>
+            <Bond atomName1="C5" atomName2="C7"/>
+            <Bond atomName1="C7" atomName2="C9"/>
+            <Bond atomName1="C19" atomName2="O3"/>
+            <Bond atomName1="N4" atomName2="C9"/>
+            <Bond atomName1="C9" atomName2="C10"/>
+            <Bond atomName1="C10" atomName2="O1"/>
+            <Bond atomName1="C10" atomName2="N6"/>
+            <Bond atomName1="C5" atomName2="H1"/>
+            <Bond atomName1="C5" atomName2="H2"/>
+            <Bond atomName1="C6" atomName2="H3"/>
+            <Bond atomName1="C6" atomName2="H4"/>
+            <Bond atomName1="N5" atomName2="H5"/>
+            <Bond atomName1="C12" atomName2="H6"/>
+            <Bond atomName1="C14" atomName2="H7"/>
+            <Bond atomName1="C15" atomName2="H8"/>
+            <Bond atomName1="N6" atomName2="H9"/>
+            <Bond atomName1="N6" atomName2="H10"/>
+            <Bond atomName1="C18" atomName2="H11"/>
+            <Bond atomName1="C18" atomName2="H12"/>
+            <Bond atomName1="C19" atomName2="H13"/>
+            <Bond atomName1="C19" atomName2="H14"/>
+            <Bond atomName1="O3" atomName2="H15"/>
+            <Bond atomName1="C20" atomName2="H16"/>
+            <Bond atomName1="C20" atomName2="H17"/>
+            <Bond atomName1="C21" atomName2="H18"/>
+            <Bond atomName1="C21" atomName2="H19"/>
+            <Bond atomName1="N8" atomName2="H20"/>
+            <Bond atomName1="C22" atomName2="H21"/>
+            <Bond atomName1="C22" atomName2="H22"/>
+            <Bond atomName1="C23" atomName2="H23"/>
+            <Bond atomName1="C23" atomName2="H24"/>
+            <Bond atomName1="C24" atomName2="H25"/>
+            <Bond atomName1="C24" atomName2="H26"/>
+            <Bond atomName1="C24" atomName2="H27"/>
+            <Bond atomName1="C2" atomName2="H28"/>
+        </Residue>
+    </Residues>
+</ForceField>
diff --git a/examples/classical/lig-top.xml b/examples/classical/lig-top.xml
new file mode 100644
index 000000000..f287a5cd2
--- /dev/null
+++ b/examples/classical/lig-top.xml
@@ -0,0 +1,74 @@
+<Residues>
+    <Residue name='LIG'>
+        <Bond from='F3' to='C17'/>
+        <Bond from='F2' to='C17'/>
+        <Bond from='F1' to='C17'/>
+        <Bond from='C17' to='O2'/>
+        <Bond from='O2' to='C16'/>
+        <Bond from='C16' to='C15'/>
+        <Bond from='C16' to='C11'/>
+        <Bond from='C15' to='C14'/>
+        <Bond from='N5' to='C11'/>
+        <Bond from='N5' to='C1'/>
+        <Bond from='C11' to='C12'/>
+        <Bond from='C14' to='C13'/>
+        <Bond from='C12' to='C13'/>
+        <Bond from='C13' to='N7'/>
+        <Bond from='C23' to='N7'/>
+        <Bond from='C23' to='C22'/>
+        <Bond from='N1' to='C1'/>
+        <Bond from='N1' to='C2'/>
+        <Bond from='C1' to='N2'/>
+        <Bond from='N7' to='C20'/>
+        <Bond from='C20' to='C21'/>
+        <Bond from='C2' to='C3'/>
+        <Bond from='C22' to='N8'/>
+        <Bond from='N8' to='C21'/>
+        <Bond from='N8' to='C24'/>
+        <Bond from='N2' to='C4'/>
+        <Bond from='C3' to='C4'/>
+        <Bond from='C3' to='C6'/>
+        <Bond from='C4' to='C8'/>
+        <Bond from='C6' to='C5'/>
+        <Bond from='C18' to='N3'/>
+        <Bond from='C18' to='C19'/>
+        <Bond from='C8' to='N3'/>
+        <Bond from='C8' to='C7'/>
+        <Bond from='N3' to='N4'/>
+        <Bond from='C5' to='C7'/>
+        <Bond from='C7' to='C9'/>
+        <Bond from='C19' to='O3'/>
+        <Bond from='N4' to='C9'/>
+        <Bond from='C9' to='C10'/>
+        <Bond from='C10' to='O1'/>
+        <Bond from='C10' to='N6'/>
+        <Bond from='C5' to='H1'/>
+        <Bond from='C5' to='H2'/>
+        <Bond from='C6' to='H3'/>
+        <Bond from='C6' to='H4'/>
+        <Bond from='N5' to='H5'/>
+        <Bond from='C12' to='H6'/>
+        <Bond from='C14' to='H7'/>
+        <Bond from='C15' to='H8'/>
+        <Bond from='N6' to='H9'/>
+        <Bond from='N6' to='H10'/>
+        <Bond from='C18' to='H11'/>
+        <Bond from='C18' to='H12'/>
+        <Bond from='C19' to='H13'/>
+        <Bond from='C19' to='H14'/>
+        <Bond from='O3' to='H15'/>
+        <Bond from='C20' to='H16'/>
+        <Bond from='C20' to='H17'/>
+        <Bond from='C21' to='H18'/>
+        <Bond from='C21' to='H19'/>
+        <Bond from='N8' to='H20'/>
+        <Bond from='C22' to='H21'/>
+        <Bond from='C22' to='H22'/>
+        <Bond from='C23' to='H23'/>
+        <Bond from='C23' to='H24'/>
+        <Bond from='C24' to='H25'/>
+        <Bond from='C24' to='H26'/>
+        <Bond from='C24' to='H27'/>
+        <Bond from='C2' to='H28'/>
+    </Residue>
+</Residues>
diff --git a/examples/classical/lig.pdb b/examples/classical/lig.pdb
new file mode 100644
index 000000000..102a728d7
--- /dev/null
+++ b/examples/classical/lig.pdb
@@ -0,0 +1,69 @@
+REMARK   1 CREATED WITH OPENMM 7.6, 2022-01-13
+HETATM    1  N1  LIG A   1     -43.959  14.987   8.022  1.00  0.00           N  
+HETATM    2  C1  LIG A   1     -44.170  13.741   8.211  1.00  0.00           C  
+HETATM    3  N2  LIG A   1     -43.809  13.116   9.424  1.00  0.00           N  
+HETATM    4  C2  LIG A   1     -43.349  15.775   9.031  1.00  0.00           C  
+HETATM    5  C3  LIG A   1     -42.992  15.185  10.193  1.00  0.00           C  
+HETATM    6  C4  LIG A   1     -43.249  13.756  10.359  1.00  0.00           C  
+HETATM    7  C5  LIG A   1     -41.405  15.095  12.249  1.00  0.00           C  
+HETATM    8  C6  LIG A   1     -42.331  15.977  11.325  1.00  0.00           C  
+HETATM    9  C7  LIG A   1     -41.861  13.645  12.355  1.00  0.00           C  
+HETATM   10  C8  LIG A   1     -42.724  13.081  11.541  1.00  0.00           C  
+HETATM   11  N3  LIG A   1     -42.914  11.763  11.977  1.00  0.00           N  
+HETATM   12  N4  LIG A   1     -42.137  11.543  13.076  1.00  0.00           N  
+HETATM   13  C9  LIG A   1     -41.488  12.622  13.335  1.00  0.00           C  
+HETATM   14  N5  LIG A   1     -44.702  12.908   7.219  1.00  0.00           N  
+HETATM   15  C10 LIG A   1     -40.510  12.742  14.454  1.00  0.00           C  
+HETATM   16  O1  LIG A   1     -39.982  13.815  14.738  1.00  0.00           O  
+HETATM   17  C11 LIG A   1     -45.103  11.514   7.284  1.00  0.00           C  
+HETATM   18  C12 LIG A   1     -44.195  10.590   7.720  1.00  0.00           C  
+HETATM   19  C13 LIG A   1     -44.561   9.134   7.798  1.00  0.00           C  
+HETATM   20  C14 LIG A   1     -45.816   8.749   7.423  1.00  0.00           C  
+HETATM   21  C15 LIG A   1     -46.793   9.732   6.956  1.00  0.00           C  
+HETATM   22  C16 LIG A   1     -46.474  11.050   6.883  1.00  0.00           C  
+HETATM   23  O2  LIG A   1     -47.390  12.033   6.438  1.00  0.00           O  
+HETATM   24  C17 LIG A   1     -47.858  11.964   5.076  1.00  0.00           C  
+HETATM   25  F1  LIG A   1     -48.865  11.048   4.992  1.00  0.00           F  
+HETATM   26  F2  LIG A   1     -48.336  13.205   4.673  1.00  0.00           F  
+HETATM   27  F3  LIG A   1     -46.864  11.550   4.200  1.00  0.00           F  
+HETATM   28  N6  LIG A   1     -40.171  11.604  15.192  1.00  0.00           N  
+HETATM   29  C18 LIG A   1     -43.759  10.766  11.350  1.00  0.00           C  
+HETATM   30  C19 LIG A   1     -44.422   9.875  12.402  1.00  0.00           C  
+HETATM   31  O3  LIG A   1     -43.650   8.677  12.505  1.00  0.00           O  
+HETATM   32  N7  LIG A   1     -43.622   8.150   8.249  1.00  0.00           N  
+HETATM   33  C20 LIG A   1     -44.124   6.921   8.920  1.00  0.00           C  
+HETATM   34  C21 LIG A   1     -43.078   6.214   9.812  1.00  0.00           C  
+HETATM   35  N8  LIG A   1     -41.716   6.273   9.227  1.00  0.00           N  
+HETATM   36  C22 LIG A   1     -41.308   7.688   9.088  1.00  0.00           C  
+HETATM   37  C23 LIG A   1     -42.185   8.370   8.010  1.00  0.00           C  
+HETATM   38  C24 LIG A   1     -40.777   5.598  10.127  1.00  0.00           C  
+HETATM   39  H1  LIG A   1     -41.400  15.522  13.230  1.00  0.00           H  
+HETATM   40  H2  LIG A   1     -40.431  15.088  11.806  1.00  0.00           H  
+HETATM   41  H3  LIG A   1     -43.100  16.410  11.930  1.00  0.00           H  
+HETATM   42  H4  LIG A   1     -41.709  16.719  10.870  1.00  0.00           H  
+HETATM   43  H5  LIG A   1     -44.823  13.334   6.340  1.00  0.00           H  
+HETATM   44  H6  LIG A   1     -43.249  10.895   7.998  1.00  0.00           H  
+HETATM   45  H7  LIG A   1     -46.078   7.752   7.470  1.00  0.00           H  
+HETATM   46  H8  LIG A   1     -47.737   9.420   6.678  1.00  0.00           H  
+HETATM   47  H9  LIG A   1     -40.585  10.737  14.977  1.00  0.00           H  
+HETATM   48  H10 LIG A   1     -39.519  11.670  15.926  1.00  0.00           H  
+HETATM   49  H11 LIG A   1     -43.163  10.159  10.702  1.00  0.00           H  
+HETATM   50  H12 LIG A   1     -44.524  11.266  10.793  1.00  0.00           H  
+HETATM   51  H13 LIG A   1     -45.422   9.640  12.102  1.00  0.00           H  
+HETATM   52  H14 LIG A   1     -44.463  10.377  13.346  1.00  0.00           H  
+HETATM   53  H15 LIG A   1     -43.623   8.235  11.642  1.00  0.00           H  
+HETATM   54  H16 LIG A   1     -44.442   6.232   8.165  1.00  0.00           H  
+HETATM   55  H17 LIG A   1     -44.922   7.226   9.565  1.00  0.00           H  
+HETATM   56  H18 LIG A   1     -43.360   5.188   9.928  1.00  0.00           H  
+HETATM   57  H19 LIG A   1     -43.054   6.718  10.755  1.00  0.00           H  
+HETATM   58  H20 LIG A   1     -41.715   5.818   8.314  1.00  0.00           H  
+HETATM   59  H21 LIG A   1     -41.437   8.191  10.024  1.00  0.00           H  
+HETATM   60  H22 LIG A   1     -40.279   7.737   8.797  1.00  0.00           H  
+HETATM   61  H23 LIG A   1     -41.990   9.422   8.021  1.00  0.00           H  
+HETATM   62  H24 LIG A   1     -41.938   7.941   7.062  1.00  0.00           H  
+HETATM   63  H25 LIG A   1     -40.786   6.083  11.081  1.00  0.00           H  
+HETATM   64  H26 LIG A   1     -39.791   5.643   9.713  1.00  0.00           H  
+HETATM   65  H27 LIG A   1     -41.068   4.575  10.244  1.00  0.00           H  
+HETATM   66  H28 LIG A   1     -43.181  16.782   8.880  1.00  0.00           H  
+TER      67      LIG A   1
+END
diff --git a/examples/classical/test_xml.py b/examples/classical/test_xml.py
new file mode 100644
index 000000000..e0e6c2912
--- /dev/null
+++ b/examples/classical/test_xml.py
@@ -0,0 +1,76 @@
+import openmm as mm 
+import openmm.app as app
+import openmm.unit as unit 
+import numpy as np
+from jax_md import space, partition
+import sys
+sys.path.append('/home/lijichen/work/DMFF/')
+from dmff.api import Hamiltonian
+
+def forcegroupify(system):
+    forcegroups = {}
+    for i in range(system.getNumForces()):
+        force = system.getForce(i)
+        force.setForceGroup(i)
+        forcegroups[force] = i
+    return forcegroups
+
+def getEnergyDecomposition(context, forcegroups):
+    energies = {}
+    for f, i in forcegroups.items():
+        energies[f] = context.getState(getEnergy=True, groups=2**i).getPotentialEnergy()
+    return energies
+
+if __name__ == "__main__":
+
+    print("MM Reference Energy:")
+    app.Topology.loadBondDefinitions("lig-top.xml")
+    pdb = app.PDBFile("lig.pdb")
+    ff = app.ForceField("gaff-2.11.xml", "lig-prm.xml")
+    system = ff.createSystem(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False)
+
+    print("Dih info:")
+    for force in system.getForces():
+        if isinstance(force, mm.PeriodicTorsionForce):
+            print("No. of dihs:", force.getNumTorsions())
+
+    forcegroups = forcegroupify(system)
+    integrator = mm.VerletIntegrator(0.1)
+    context = mm.Context(system, integrator)
+    context.setPositions(pdb.positions)
+    state = context.getState(getEnergy=True)
+    energy = state.getPotentialEnergy()
+    energies = getEnergyDecomposition(context, forcegroups)
+    print(energy)
+    for key in energies.keys():
+        print(key.getName(), energies[key])
+
+    print()
+    print("Jax Energy")
+    
+    
+    h = Hamiltonian("gaff-2.11.xml", "lig-prm.xml")
+    system = h.createPotential(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False)
+
+    positions = 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]
+    ])
+    
+    # neighbor list
+    rc = 4
+    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        
+
+    bondE = h._potentials[0]
+    print("Bond:", bondE(positions, box, pairs, h.getGenerators()[0].params))
+
+    angleE = h._potentials[1]
+    print("Angle:", angleE(positions, box, pairs, h.getGenerators()[1].params))
+
+    dihE = h._potentials[2]
+    print("Torsion:", dihE(positions, box, pairs, h.getGenerators()[2].params))
diff --git a/examples/openmm_api/forcefield.xml b/examples/openmm_api/forcefield.xml
index f3e9c3f3d..0dc44c980 100644
--- a/examples/openmm_api/forcefield.xml
+++ b/examples/openmm_api/forcefield.xml
@@ -20,7 +20,7 @@
    <Atom type="381" A="83.2283563" B="37.78544799"  Q="0.370853" C6="5.7929e-05" C8="1.416624e-06" C10="2.26525e-08"/>
  </ADMPDispForce>
 
- <ADMPPmeForce lmax="2" pmax="10" mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00" pScale12="0.00" pScale13="0.00" pScale14="0.00" pScale15="1.00" pScale16="1.00" dScale12="0.00" dScale13="0.00" dScale14="0.00" dScale15="1.00" dScale16="1.00">
+ <ADMPPmeForce lmax="2" mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00" pScale12="0.00" pScale13="0.00" pScale14="0.00" pScale15="1.00" pScale16="1.00" dScale12="0.00" dScale13="0.00" dScale14="0.00" dScale15="1.00" dScale16="1.00">
    <Atom type="380" kz="-381" kx="-381"
              c0="-1.0614"
              dX="0.0" dY="0.0"  dZ="-0.023671684"
@@ -33,7 +33,7 @@
              qXX="0.0" qXY="0.0" qYY="0.0" qXZ="0.0" qYZ="0.0" qZZ="0.0"
              oXXX="0.0" oXXY="0.0" oXYY="0.0" oYYY="0.0" oXXZ="0.0" oXYZ="0.0" oYYZ="0.0" oXZZ="0.0" oYZZ="0.0" oZZZ="0.0"
              /> 
-   <Polarize type="380" polarizabilityXX="0.00088" polarizabilityYY="0.00088" polarizabilityZZ="0.00088" thole="8.0"/>
+  <Polarize type="380" polarizabilityXX="0.00088" polarizabilityYY="0.00088" polarizabilityZZ="0.00088" thole="8.0"/>
    <Polarize type="381" polarizabilityXX="0.000" polarizabilityYY="0.000" polarizabilityZZ="0.000" thole="0.0"/>
  </ADMPPmeForce>
 
diff --git a/examples/openmm_api/ref_out b/examples/openmm_api/ref_out
index 0ce55e4e2..cb9e16afb 100644
--- a/examples/openmm_api/ref_out
+++ b/examples/openmm_api/ref_out
@@ -1,3 +1,2 @@
-166834.94
-[-8.7891670e+06 -1.6102563e+08  0.0000000e+00  0.0000000e+00
-  1.7047870e+05]
+-58623.438
+[-1858260.4    257434.5         0.          0.    -251000.27]
diff --git a/examples/openmm_api/run.py b/examples/openmm_api/run.py
index b8565fcf1..0c4349949 100755
--- a/examples/openmm_api/run.py
+++ b/examples/openmm_api/run.py
@@ -9,18 +9,20 @@
 from dmff.api import Hamiltonian
 from jax_md import space, partition
 from jax import grad
-
+from time import time
 
 if __name__ == '__main__':
     
     H = Hamiltonian('forcefield.xml')
     app.Topology.loadBondDefinitions("residues.xml")
-    pdb = app.PDBFile("water1024.pdb")
+    pdb = app.PDBFile("waterbox_31ang.pdb")
     rc = 4.0
     # generator stores all force field parameters
     generator = H.getGenerators()
     disp_generator = generator[0]
     pme_generator = generator[1]
+    
+    pme_generator.lpol = True # debug
     pme_generator.ref_dip = 'dipole_1024'
     potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom)
     # pot_fn is the actual energy calculator
@@ -35,14 +37,13 @@
     displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False)
     neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse)
     nbr = neighbor_list_fn.allocate(positions)
-    pairs = nbr.idx.T
+    pairs = nbr.idx.T    
 
-    print(pot_disp(positions, box, pairs, disp_generator.params))
-    param_grad = grad(pot_disp, argnums=3)(positions, box, pairs, generator[0].params)
-    print(param_grad['mScales'])
+    # print(pot_disp(positions, box, pairs, disp_generator.params))
+    # param_grad = grad(pot_disp, argnums=3)(positions, box, pairs, generator[0].params)
+    # print(param_grad['mScales'])
     
     print(pot_pme(positions, box, pairs, pme_generator.params))
-    param_grad = grad(pot_pme, argnums=3)(positions, box, pairs, generator[1].params)
+    param_grad = grad(pot_pme, argnums=(3))(positions, box, pairs, pme_generator.params)
     print(param_grad['mScales'])
-
     
diff --git a/examples/openmm_api/water1024.pdb b/examples/openmm_api/water1024.pdb
new file mode 100644
index 000000000..61123b49d
--- /dev/null
+++ b/examples/openmm_api/water1024.pdb
@@ -0,0 +1,3075 @@
+REMARK  testcase for ADMP forcefield                                  
+CRYST1   50.000   50.000   50.000  90.00  90.00  90.00 P 1           1
+HETATM    1  O   HOH A   1       6.151  10.912  26.734  1.00  0.00           O  
+HETATM    2  H1  HOH A   1       5.478  11.372  26.233  1.00  0.00           H  
+HETATM    3  H2  HOH A   1       6.773  11.592  26.985  1.00  0.00           H  
+HETATM    4  O   HOH A   2      12.550   2.171  44.888  1.00  0.00           O  
+HETATM    5  H1  HOH A   2      13.046   2.984  44.792  1.00  0.00           H  
+HETATM    6  H2  HOH A   2      12.159   2.229  45.758  1.00  0.00           H  
+HETATM    7  O   HOH A   3      46.148  27.324  43.627  1.00  0.00           O  
+HETATM    8  H1  HOH A   3      46.403  28.072  44.167  1.00  0.00           H  
+HETATM    9  H2  HOH A   3      45.334  27.011  44.017  1.00  0.00           H  
+HETATM   10  O   HOH A   4      40.594  22.790  34.698  1.00  0.00           O  
+HETATM   11  H1  HOH A   4      40.164  21.938  34.615  1.00  0.00           H  
+HETATM   12  H2  HOH A   4      39.930  23.359  35.082  1.00  0.00           H  
+HETATM   13  O   HOH A   5      33.118  26.837  14.565  1.00  0.00           O  
+HETATM   14  H1  HOH A   5      33.572  26.369  15.267  1.00  0.00           H  
+HETATM   15  H2  HOH A   5      32.245  26.450  14.543  1.00  0.00           H  
+HETATM   16  O   HOH A   6      40.034  31.573  47.251  1.00  0.00           O  
+HETATM   17  H1  HOH A   6      39.640  32.286  47.755  1.00  0.00           H  
+HETATM   18  H2  HOH A   6      39.677  31.674  46.371  1.00  0.00           H  
+HETATM   19  O   HOH A   7      49.815  10.339   6.098  1.00  0.00           O  
+HETATM   20  H1  HOH A   7      49.912  11.183   6.540  1.00  0.00           H  
+HETATM   21  H2  HOH A   7      49.116   9.895   6.574  1.00  0.00           H  
+HETATM   22  O   HOH A   8      10.855   9.466  36.213  1.00  0.00           O  
+HETATM   23  H1  HOH A   8      11.018   9.388  35.273  1.00  0.00           H  
+HETATM   24  H2  HOH A   8       9.916   9.319  36.308  1.00  0.00           H  
+HETATM   25  O   HOH A   9      21.272  43.663  40.433  1.00  0.00           O  
+HETATM   26  H1  HOH A   9      21.139  43.690  41.380  1.00  0.00           H  
+HETATM   27  H2  HOH A   9      21.984  43.038  40.307  1.00  0.00           H  
+HETATM   28  O   HOH A  10      35.753  44.780  38.645  1.00  0.00           O  
+HETATM   29  H1  HOH A  10      36.224  45.549  38.967  1.00  0.00           H  
+HETATM   30  H2  HOH A  10      34.836  45.047  38.630  1.00  0.00           H  
+HETATM   31  O   HOH A  11      29.889  39.528   9.239  1.00  0.00           O  
+HETATM   32  H1  HOH A  11      29.181  39.592   8.598  1.00  0.00           H  
+HETATM   33  H2  HOH A  11      30.536  40.168   8.948  1.00  0.00           H  
+HETATM   34  O   HOH A  12      21.616  29.638  45.881  1.00  0.00           O  
+HETATM   35  H1  HOH A  12      21.943  29.335  46.728  1.00  0.00           H  
+HETATM   36  H2  HOH A  12      20.739  29.971  46.065  1.00  0.00           H  
+HETATM   37  O   HOH A  13       0.005  29.640  36.910  1.00  0.00           O  
+HETATM   38  H1  HOH A  13       0.000  30.328  37.575  1.00  0.00           H  
+HETATM   39  H2  HOH A  13       0.692  29.899  36.299  1.00  0.00           H  
+HETATM   40  O   HOH A  14       2.764  43.853  42.732  1.00  0.00           O  
+HETATM   41  H1  HOH A  14       2.189  43.883  41.966  1.00  0.00           H  
+HETATM   42  H2  HOH A  14       2.986  44.766  42.902  1.00  0.00           H  
+HETATM   43  O   HOH A  15      10.324   5.385  39.574  1.00  0.00           O  
+HETATM   44  H1  HOH A  15       9.508   5.129  40.005  1.00  0.00           H  
+HETATM   45  H2  HOH A  15      10.924   5.582  40.291  1.00  0.00           H  
+HETATM   46  O   HOH A  16      16.091  35.659   5.421  1.00  0.00           O  
+HETATM   47  H1  HOH A  16      16.481  36.317   5.998  1.00  0.00           H  
+HETATM   48  H2  HOH A  16      15.967  36.111   4.588  1.00  0.00           H  
+HETATM   49  O   HOH A  17       9.401   4.374  18.073  1.00  0.00           O  
+HETATM   50  H1  HOH A  17       8.784   3.933  17.489  1.00  0.00           H  
+HETATM   51  H2  HOH A  17       8.897   5.084  18.466  1.00  0.00           H  
+HETATM   52  O   HOH A  18      20.255  44.908  19.573  1.00  0.00           O  
+HETATM   53  H1  HOH A  18      19.313  44.823  19.424  1.00  0.00           H  
+HETATM   54  H2  HOH A  18      20.537  44.034  19.838  1.00  0.00           H  
+HETATM   55  O   HOH A  19      23.927  22.842  11.483  1.00  0.00           O  
+HETATM   56  H1  HOH A  19      23.610  23.507  12.095  1.00  0.00           H  
+HETATM   57  H2  HOH A  19      23.607  22.015  11.837  1.00  0.00           H  
+HETATM   58  O   HOH A  20      43.629  25.630  31.651  1.00  0.00           O  
+HETATM   59  H1  HOH A  20      42.714  25.635  31.933  1.00  0.00           H  
+HETATM   60  H2  HOH A  20      44.088  26.146  32.311  1.00  0.00           H  
+HETATM   61  O   HOH A  21      26.278  18.996  46.617  1.00  0.00           O  
+HETATM   62  H1  HOH A  21      25.644  19.703  46.737  1.00  0.00           H  
+HETATM   63  H2  HOH A  21      26.687  18.890  47.474  1.00  0.00           H  
+HETATM   64  O   HOH A  22      43.578   0.881  26.370  1.00  0.00           O  
+HETATM   65  H1  HOH A  22      44.087   0.335  25.770  1.00  0.00           H  
+HETATM   66  H2  HOH A  22      42.697   0.890  26.001  1.00  0.00           H  
+HETATM   67  O   HOH A  23      11.967  11.477  29.754  1.00  0.00           O  
+HETATM   68  H1  HOH A  23      11.838  12.395  29.516  1.00  0.00           H  
+HETATM   69  H2  HOH A  23      12.899  11.407  29.951  1.00  0.00           H  
+HETATM   70  O   HOH A  24       0.851  35.755  36.667  1.00  0.00           O  
+HETATM   71  H1  HOH A  24       0.615  36.504  37.215  1.00  0.00           H  
+HETATM   72  H2  HOH A  24       1.803  35.794  36.602  1.00  0.00           H  
+HETATM   73  O   HOH A  25      11.692  27.787  30.997  1.00  0.00           O  
+HETATM   74  H1  HOH A  25      11.485  28.635  30.604  1.00  0.00           H  
+HETATM   75  H2  HOH A  25      12.632  27.682  30.863  1.00  0.00           H  
+HETATM   76  O   HOH A  26       8.295  17.260  23.637  1.00  0.00           O  
+HETATM   77  H1  HOH A  26       8.099  18.090  23.202  1.00  0.00           H  
+HETATM   78  H2  HOH A  26       7.453  16.958  23.972  1.00  0.00           H  
+HETATM   79  O   HOH A  27      33.921  30.567  29.637  1.00  0.00           O  
+HETATM   80  H1  HOH A  27      33.946  31.514  29.496  1.00  0.00           H  
+HETATM   81  H2  HOH A  27      34.212  30.449  30.539  1.00  0.00           H  
+HETATM   82  O   HOH A  28      41.329  36.813  18.771  1.00  0.00           O  
+HETATM   83  H1  HOH A  28      40.808  37.425  19.292  1.00  0.00           H  
+HETATM   84  H2  HOH A  28      42.076  37.328  18.471  1.00  0.00           H  
+HETATM   85  O   HOH A  29      25.788  31.230  47.843  1.00  0.00           O  
+HETATM   86  H1  HOH A  29      26.400  30.669  48.319  1.00  0.00           H  
+HETATM   87  H2  HOH A  29      25.489  31.866  48.491  1.00  0.00           H  
+HETATM   88  O   HOH A  30      26.887  29.994  38.981  1.00  0.00           O  
+HETATM   89  H1  HOH A  30      26.729  30.693  38.347  1.00  0.00           H  
+HETATM   90  H2  HOH A  30      26.048  29.872  39.422  1.00  0.00           H  
+HETATM   91  O   HOH A  31       7.358  25.186  43.231  1.00  0.00           O  
+HETATM   92  H1  HOH A  31       7.137  26.106  43.372  1.00  0.00           H  
+HETATM   93  H2  HOH A  31       7.753  25.163  42.361  1.00  0.00           H  
+HETATM   94  O   HOH A  32      48.233  28.815  26.308  1.00  0.00           O  
+HETATM   95  H1  HOH A  32      48.423  28.316  25.514  1.00  0.00           H  
+HETATM   96  H2  HOH A  32      48.407  28.206  27.023  1.00  0.00           H  
+HETATM   97  O   HOH A  33      25.978  36.217  33.090  1.00  0.00           O  
+HETATM   98  H1  HOH A  33      26.211  35.656  32.351  1.00  0.00           H  
+HETATM   99  H2  HOH A  33      25.729  37.049  32.692  1.00  0.00           H  
+HETATM  100  O   HOH A  34       1.073  18.333   3.389  1.00  0.00           O  
+HETATM  101  H1  HOH A  34       0.154  18.074   3.325  1.00  0.00           H  
+HETATM  102  H2  HOH A  34       1.387  18.335   2.487  1.00  0.00           H  
+HETATM  103  O   HOH A  35       7.602  35.488   9.012  1.00  0.00           O  
+HETATM  104  H1  HOH A  35       7.851  34.610   8.722  1.00  0.00           H  
+HETATM  105  H2  HOH A  35       8.397  35.848   9.402  1.00  0.00           H  
+HETATM  106  O   HOH A  36      31.687  29.537  12.400  1.00  0.00           O  
+HETATM  107  H1  HOH A  36      31.758  28.881  11.706  1.00  0.00           H  
+HETATM  108  H2  HOH A  36      31.082  30.190  12.054  1.00  0.00           H  
+HETATM  109  O   HOH A  37      14.022  21.951  29.138  1.00  0.00           O  
+HETATM  110  H1  HOH A  37      13.922  21.147  29.648  1.00  0.00           H  
+HETATM  111  H2  HOH A  37      14.825  22.349  29.468  1.00  0.00           H  
+HETATM  112  O   HOH A  38      35.815   5.649  30.538  1.00  0.00           O  
+HETATM  113  H1  HOH A  38      36.250   6.023  29.772  1.00  0.00           H  
+HETATM  114  H2  HOH A  38      34.919   5.976  30.490  1.00  0.00           H  
+HETATM  115  O   HOH A  39      44.368  44.723  32.156  1.00  0.00           O  
+HETATM  116  H1  HOH A  39      43.554  44.530  32.622  1.00  0.00           H  
+HETATM  117  H2  HOH A  39      45.050  44.300  32.676  1.00  0.00           H  
+HETATM  118  O   HOH A  40      43.418  43.692  25.308  1.00  0.00           O  
+HETATM  119  H1  HOH A  40      44.162  43.092  25.246  1.00  0.00           H  
+HETATM  120  H2  HOH A  40      43.389  44.129  24.458  1.00  0.00           H  
+HETATM  121  O   HOH A  41      28.443  14.096  33.492  1.00  0.00           O  
+HETATM  122  H1  HOH A  41      28.129  13.598  32.737  1.00  0.00           H  
+HETATM  123  H2  HOH A  41      27.660  14.266  34.012  1.00  0.00           H  
+HETATM  124  O   HOH A  42      15.934  39.259  20.862  1.00  0.00           O  
+HETATM  125  H1  HOH A  42      15.922  39.625  19.978  1.00  0.00           H  
+HETATM  126  H2  HOH A  42      16.146  38.336  20.738  1.00  0.00           H  
+HETATM  127  O   HOH A  43      42.310  26.848  34.686  1.00  0.00           O  
+HETATM  128  H1  HOH A  43      42.731  26.283  34.037  1.00  0.00           H  
+HETATM  129  H2  HOH A  43      41.395  26.885  34.416  1.00  0.00           H  
+HETATM  130  O   HOH A  44      33.903  16.522  25.778  1.00  0.00           O  
+HETATM  131  H1  HOH A  44      33.166  15.932  25.622  1.00  0.00           H  
+HETATM  132  H2  HOH A  44      34.062  16.466  26.718  1.00  0.00           H  
+HETATM  133  O   HOH A  45      39.033  46.458  47.207  1.00  0.00           O  
+HETATM  134  H1  HOH A  45      39.439  46.519  48.072  1.00  0.00           H  
+HETATM  135  H2  HOH A  45      38.569  45.623  47.217  1.00  0.00           H  
+HETATM  136  O   HOH A  46      23.853  44.157  14.062  1.00  0.00           O  
+HETATM  137  H1  HOH A  46      24.799  44.213  14.202  1.00  0.00           H  
+HETATM  138  H2  HOH A  46      23.519  45.013  14.324  1.00  0.00           H  
+HETATM  139  O   HOH A  47      46.585   4.433  35.865  1.00  0.00           O  
+HETATM  140  H1  HOH A  47      46.425   4.030  36.719  1.00  0.00           H  
+HETATM  141  H2  HOH A  47      47.334   5.009  36.007  1.00  0.00           H  
+HETATM  142  O   HOH A  48      45.664  30.713  43.434  1.00  0.00           O  
+HETATM  143  H1  HOH A  48      44.799  30.998  43.141  1.00  0.00           H  
+HETATM  144  H2  HOH A  48      45.716  30.996  44.346  1.00  0.00           H  
+HETATM  145  O   HOH A  49      34.836   5.637  38.867  1.00  0.00           O  
+HETATM  146  H1  HOH A  49      34.438   4.914  39.352  1.00  0.00           H  
+HETATM  147  H2  HOH A  49      35.669   5.794  39.308  1.00  0.00           H  
+HETATM  148  O   HOH A  50      49.255  19.337   7.792  1.00  0.00           O  
+HETATM  149  H1  HOH A  50      49.979  18.747   7.581  1.00  0.00           H  
+HETATM  150  H2  HOH A  50      49.112  19.839   6.992  1.00  0.00           H  
+HETATM  151  O   HOH A  51      30.520  22.550  17.927  1.00  0.00           O  
+HETATM  152  H1  HOH A  51      30.968  22.070  18.624  1.00  0.00           H  
+HETATM  153  H2  HOH A  51      30.412  23.434  18.273  1.00  0.00           H  
+HETATM  154  O   HOH A  52      16.816  13.004  12.328  1.00  0.00           O  
+HETATM  155  H1  HOH A  52      17.246  13.854  12.419  1.00  0.00           H  
+HETATM  156  H2  HOH A  52      17.508  12.414  12.035  1.00  0.00           H  
+HETATM  157  O   HOH A  53      42.152  33.922  16.020  1.00  0.00           O  
+HETATM  158  H1  HOH A  53      42.914  34.320  15.599  1.00  0.00           H  
+HETATM  159  H2  HOH A  53      41.516  34.632  16.089  1.00  0.00           H  
+HETATM  160  O   HOH A  54      34.962   1.054  39.704  1.00  0.00           O  
+HETATM  161  H1  HOH A  54      34.870   0.411  40.407  1.00  0.00           H  
+HETATM  162  H2  HOH A  54      34.728   1.888  40.107  1.00  0.00           H  
+HETATM  163  O   HOH A  55       4.852  39.350  42.155  1.00  0.00           O  
+HETATM  164  H1  HOH A  55       5.462  39.987  42.528  1.00  0.00           H  
+HETATM  165  H2  HOH A  55       4.131  39.311  42.780  1.00  0.00           H  
+HETATM  166  O   HOH A  56      35.052   8.586  38.954  1.00  0.00           O  
+HETATM  167  H1  HOH A  56      34.984   8.724  38.009  1.00  0.00           H  
+HETATM  168  H2  HOH A  56      34.941   9.455  39.334  1.00  0.00           H  
+HETATM  169  O   HOH A  57      23.302  13.812   8.923  1.00  0.00           O  
+HETATM  170  H1  HOH A  57      23.496  13.120   9.556  1.00  0.00           H  
+HETATM  171  H2  HOH A  57      23.795  14.569   9.234  1.00  0.00           H  
+HETATM  172  O   HOH A  58      48.045  47.881  33.392  1.00  0.00           O  
+HETATM  173  H1  HOH A  58      48.827  47.469  33.024  1.00  0.00           H  
+HETATM  174  H2  HOH A  58      47.318  47.503  32.900  1.00  0.00           H  
+HETATM  175  O   HOH A  59      47.963  47.365  38.718  1.00  0.00           O  
+HETATM  176  H1  HOH A  59      47.969  48.195  38.241  1.00  0.00           H  
+HETATM  177  H2  HOH A  59      47.689  46.717  38.072  1.00  0.00           H  
+HETATM  178  O   HOH A  60      46.169  21.437  10.235  1.00  0.00           O  
+HETATM  179  H1  HOH A  60      46.467  21.817   9.409  1.00  0.00           H  
+HETATM  180  H2  HOH A  60      45.348  20.998  10.018  1.00  0.00           H  
+HETATM  181  O   HOH A  61      27.218  32.487  26.197  1.00  0.00           O  
+HETATM  182  H1  HOH A  61      26.479  32.932  26.612  1.00  0.00           H  
+HETATM  183  H2  HOH A  61      27.982  32.772  26.694  1.00  0.00           H  
+HETATM  184  O   HOH A  62      43.817  36.399  16.494  1.00  0.00           O  
+HETATM  185  H1  HOH A  62      43.957  35.778  17.209  1.00  0.00           H  
+HETATM  186  H2  HOH A  62      44.666  36.819  16.369  1.00  0.00           H  
+HETATM  187  O   HOH A  63      10.054  12.231  43.611  1.00  0.00           O  
+HETATM  188  H1  HOH A  63      10.384  12.877  44.236  1.00  0.00           H  
+HETATM  189  H2  HOH A  63       9.198  11.978  43.953  1.00  0.00           H  
+HETATM  190  O   HOH A  64       9.767  39.986   9.024  1.00  0.00           O  
+HETATM  191  H1  HOH A  64       9.274  40.803   9.103  1.00  0.00           H  
+HETATM  192  H2  HOH A  64      10.675  40.235   9.188  1.00  0.00           H  
+HETATM  193  O   HOH A  65      27.980  33.009  22.732  1.00  0.00           O  
+HETATM  194  H1  HOH A  65      27.293  33.033  22.066  1.00  0.00           H  
+HETATM  195  H2  HOH A  65      28.552  33.743  22.516  1.00  0.00           H  
+HETATM  196  O   HOH A  66       0.006  35.929  39.629  1.00  0.00           O  
+HETATM  197  H1  HOH A  66       0.274  36.792  39.946  1.00  0.00           H  
+HETATM  198  H2  HOH A  66       0.198  35.336  40.353  1.00  0.00           H  
+HETATM  199  O   HOH A  67      43.754   5.879  33.391  1.00  0.00           O  
+HETATM  200  H1  HOH A  67      43.383   5.141  33.875  1.00  0.00           H  
+HETATM  201  H2  HOH A  67      43.226   6.631  33.654  1.00  0.00           H  
+HETATM  202  O   HOH A  68      16.153   5.452   7.416  1.00  0.00           O  
+HETATM  203  H1  HOH A  68      15.998   5.819   8.287  1.00  0.00           H  
+HETATM  204  H2  HOH A  68      16.201   4.508   7.557  1.00  0.00           H  
+HETATM  205  O   HOH A  69       6.157  37.365   7.820  1.00  0.00           O  
+HETATM  206  H1  HOH A  69       5.738  36.539   7.575  1.00  0.00           H  
+HETATM  207  H2  HOH A  69       6.201  37.864   7.006  1.00  0.00           H  
+HETATM  208  O   HOH A  70      38.820  21.685   4.868  1.00  0.00           O  
+HETATM  209  H1  HOH A  70      39.706  21.536   4.536  1.00  0.00           H  
+HETATM  210  H2  HOH A  70      38.906  22.430   5.460  1.00  0.00           H  
+HETATM  211  O   HOH A  71      39.752   4.314  34.768  1.00  0.00           O  
+HETATM  212  H1  HOH A  71      40.004   4.985  34.134  1.00  0.00           H  
+HETATM  213  H2  HOH A  71      40.069   3.495  34.393  1.00  0.00           H  
+HETATM  214  O   HOH A  72      30.828   4.957  13.676  1.00  0.00           O  
+HETATM  215  H1  HOH A  72      30.521   4.100  13.973  1.00  0.00           H  
+HETATM  216  H2  HOH A  72      30.570   5.560  14.370  1.00  0.00           H  
+HETATM  217  O   HOH A  73      11.951  36.221  14.674  1.00  0.00           O  
+HETATM  218  H1  HOH A  73      12.442  36.365  13.864  1.00  0.00           H  
+HETATM  219  H2  HOH A  73      12.520  35.666  15.204  1.00  0.00           H  
+HETATM  220  O   HOH A  74      17.071  15.826  34.735  1.00  0.00           O  
+HETATM  221  H1  HOH A  74      17.590  15.040  34.906  1.00  0.00           H  
+HETATM  222  H2  HOH A  74      16.670  16.039  35.576  1.00  0.00           H  
+HETATM  223  O   HOH A  75       4.308   9.229  33.467  1.00  0.00           O  
+HETATM  224  H1  HOH A  75       4.260   8.729  34.282  1.00  0.00           H  
+HETATM  225  H2  HOH A  75       5.209   9.546  33.431  1.00  0.00           H  
+HETATM  226  O   HOH A  76       1.199   8.357  46.881  1.00  0.00           O  
+HETATM  227  H1  HOH A  76       1.402   8.042  47.762  1.00  0.00           H  
+HETATM  228  H2  HOH A  76       0.250   8.279  46.809  1.00  0.00           H  
+HETATM  229  O   HOH A  77      17.732  48.670  27.048  1.00  0.00           O  
+HETATM  230  H1  HOH A  77      17.835  47.719  27.007  1.00  0.00           H  
+HETATM  231  H2  HOH A  77      17.883  48.968  26.153  1.00  0.00           H  
+HETATM  232  O   HOH A  78      29.805  38.190  27.814  1.00  0.00           O  
+HETATM  233  H1  HOH A  78      28.966  38.650  27.818  1.00  0.00           H  
+HETATM  234  H2  HOH A  78      30.421  38.808  28.204  1.00  0.00           H  
+HETATM  235  O   HOH A  79      21.317  23.625  29.134  1.00  0.00           O  
+HETATM  236  H1  HOH A  79      20.712  23.764  28.405  1.00  0.00           H  
+HETATM  237  H2  HOH A  79      20.924  24.093  29.867  1.00  0.00           H  
+HETATM  238  O   HOH A  80      42.732   7.143  49.361  1.00  0.00           O  
+HETATM  239  H1  HOH A  80      42.541   7.515  48.500  1.00  0.00           H  
+HETATM  240  H2  HOH A  80      42.628   7.873  49.968  1.00  0.00           H  
+HETATM  241  O   HOH A  81      16.255   5.466  38.637  1.00  0.00           O  
+HETATM  242  H1  HOH A  81      15.533   4.970  39.024  1.00  0.00           H  
+HETATM  243  H2  HOH A  81      16.744   4.824  38.127  1.00  0.00           H  
+HETATM  244  O   HOH A  82      28.221  24.013  19.080  1.00  0.00           O  
+HETATM  245  H1  HOH A  82      27.291  24.099  18.870  1.00  0.00           H  
+HETATM  246  H2  HOH A  82      28.617  24.821  18.759  1.00  0.00           H  
+HETATM  247  O   HOH A  83       9.793  26.257  39.436  1.00  0.00           O  
+HETATM  248  H1  HOH A  83       9.011  26.319  39.984  1.00  0.00           H  
+HETATM  249  H2  HOH A  83       9.850  27.106  39.001  1.00  0.00           H  
+HETATM  250  O   HOH A  84      39.514   8.011  42.206  1.00  0.00           O  
+HETATM  251  H1  HOH A  84      40.130   8.591  42.655  1.00  0.00           H  
+HETATM  252  H2  HOH A  84      39.971   7.175  42.145  1.00  0.00           H  
+HETATM  253  O   HOH A  85      17.844   2.939  46.079  1.00  0.00           O  
+HETATM  254  H1  HOH A  85      17.782   2.522  46.939  1.00  0.00           H  
+HETATM  255  H2  HOH A  85      17.727   2.225  45.455  1.00  0.00           H  
+HETATM  256  O   HOH A  86      48.868  44.392  42.012  1.00  0.00           O  
+HETATM  257  H1  HOH A  86      48.161  44.921  42.382  1.00  0.00           H  
+HETATM  258  H2  HOH A  86      48.464  43.922  41.285  1.00  0.00           H  
+HETATM  259  O   HOH A  87      29.407  25.249  43.329  1.00  0.00           O  
+HETATM  260  H1  HOH A  87      29.004  24.976  42.504  1.00  0.00           H  
+HETATM  261  H2  HOH A  87      29.695  24.435  43.738  1.00  0.00           H  
+HETATM  262  O   HOH A  88      11.728  38.155   2.936  1.00  0.00           O  
+HETATM  263  H1  HOH A  88      11.152  38.841   2.599  1.00  0.00           H  
+HETATM  264  H2  HOH A  88      11.829  37.545   2.207  1.00  0.00           H  
+HETATM  265  O   HOH A  89      42.251  38.405  24.935  1.00  0.00           O  
+HETATM  266  H1  HOH A  89      43.208  38.419  24.973  1.00  0.00           H  
+HETATM  267  H2  HOH A  89      41.971  38.828  25.744  1.00  0.00           H  
+HETATM  268  O   HOH A  90      21.103  25.734  44.801  1.00  0.00           O  
+HETATM  269  H1  HOH A  90      21.103  25.320  43.938  1.00  0.00           H  
+HETATM  270  H2  HOH A  90      22.026  25.882  44.999  1.00  0.00           H  
+HETATM  271  O   HOH A  91       0.427  32.871  38.868  1.00  0.00           O  
+HETATM  272  H1  HOH A  91       0.998  33.597  38.616  1.00  0.00           H  
+HETATM  273  H2  HOH A  91       0.003  32.604  38.054  1.00  0.00           H  
+HETATM  274  O   HOH A  92      49.217  30.965  18.351  1.00  0.00           O  
+HETATM  275  H1  HOH A  92      49.378  30.404  17.592  1.00  0.00           H  
+HETATM  276  H2  HOH A  92      48.768  31.730  17.994  1.00  0.00           H  
+HETATM  277  O   HOH A  93      25.706   7.944  23.915  1.00  0.00           O  
+HETATM  278  H1  HOH A  93      26.560   7.688  24.263  1.00  0.00           H  
+HETATM  279  H2  HOH A  93      25.078   7.409  24.397  1.00  0.00           H  
+HETATM  280  O   HOH A  94       1.609  42.292  37.577  1.00  0.00           O  
+HETATM  281  H1  HOH A  94       1.026  41.831  38.181  1.00  0.00           H  
+HETATM  282  H2  HOH A  94       2.485  42.149  37.931  1.00  0.00           H  
+HETATM  283  O   HOH A  95      20.995  43.565  32.784  1.00  0.00           O  
+HETATM  284  H1  HOH A  95      20.286  43.882  33.344  1.00  0.00           H  
+HETATM  285  H2  HOH A  95      21.431  42.892  33.304  1.00  0.00           H  
+HETATM  286  O   HOH A  96      31.514   3.565   5.591  1.00  0.00           O  
+HETATM  287  H1  HOH A  96      31.494   4.522   5.578  1.00  0.00           H  
+HETATM  288  H2  HOH A  96      30.612   3.307   5.770  1.00  0.00           H  
+HETATM  289  O   HOH A  97      38.892  31.994   3.332  1.00  0.00           O  
+HETATM  290  H1  HOH A  97      38.892  32.717   2.705  1.00  0.00           H  
+HETATM  291  H2  HOH A  97      39.718  31.540   3.178  1.00  0.00           H  
+HETATM  292  O   HOH A  98      30.446  33.862  11.753  1.00  0.00           O  
+HETATM  293  H1  HOH A  98      31.336  34.106  11.499  1.00  0.00           H  
+HETATM  294  H2  HOH A  98      30.510  33.648  12.682  1.00  0.00           H  
+HETATM  295  O   HOH A  99      20.091  47.050  42.681  1.00  0.00           O  
+HETATM  296  H1  HOH A  99      19.353  47.461  42.231  1.00  0.00           H  
+HETATM  297  H2  HOH A  99      20.324  46.305  42.130  1.00  0.00           H  
+HETATM  298  O   HOH A 100      14.273  31.618  29.238  1.00  0.00           O  
+HETATM  299  H1  HOH A 100      14.599  30.727  29.116  1.00  0.00           H  
+HETATM  300  H2  HOH A 100      14.952  32.057  29.747  1.00  0.00           H  
+HETATM  301  O   HOH A 101      38.422  40.348  29.570  1.00  0.00           O  
+HETATM  302  H1  HOH A 101      39.052  39.635  29.458  1.00  0.00           H  
+HETATM  303  H2  HOH A 101      38.951  41.143  29.548  1.00  0.00           H  
+HETATM  304  O   HOH A 102       7.507  47.780   9.342  1.00  0.00           O  
+HETATM  305  H1  HOH A 102       7.159  48.577   8.942  1.00  0.00           H  
+HETATM  306  H2  HOH A 102       7.977  47.340   8.636  1.00  0.00           H  
+HETATM  307  O   HOH A 103      16.880  25.590  41.072  1.00  0.00           O  
+HETATM  308  H1  HOH A 103      17.419  25.940  40.362  1.00  0.00           H  
+HETATM  309  H2  HOH A 103      16.080  25.293  40.644  1.00  0.00           H  
+HETATM  310  O   HOH A 104      27.531   1.908  35.206  1.00  0.00           O  
+HETATM  311  H1  HOH A 104      28.133   2.044  35.938  1.00  0.00           H  
+HETATM  312  H2  HOH A 104      26.698   2.265  35.509  1.00  0.00           H  
+HETATM  313  O   HOH A 105      18.598   9.178  45.643  1.00  0.00           O  
+HETATM  314  H1  HOH A 105      18.553   8.792  46.518  1.00  0.00           H  
+HETATM  315  H2  HOH A 105      19.004  10.033  45.776  1.00  0.00           H  
+HETATM  316  O   HOH A 106      35.802   8.011  11.689  1.00  0.00           O  
+HETATM  317  H1  HOH A 106      36.071   8.630  12.368  1.00  0.00           H  
+HETATM  318  H2  HOH A 106      36.581   7.892  11.148  1.00  0.00           H  
+HETATM  319  O   HOH A 107       5.967  41.290  20.414  1.00  0.00           O  
+HETATM  320  H1  HOH A 107       5.324  40.621  20.181  1.00  0.00           H  
+HETATM  321  H2  HOH A 107       5.910  41.935  19.712  1.00  0.00           H  
+HETATM  322  O   HOH A 108       7.595  18.776  47.511  1.00  0.00           O  
+HETATM  323  H1  HOH A 108       7.337  19.119  48.367  1.00  0.00           H  
+HETATM  324  H2  HOH A 108       8.057  17.963  47.706  1.00  0.00           H  
+HETATM  325  O   HOH A 109      27.414  33.262   9.719  1.00  0.00           O  
+HETATM  326  H1  HOH A 109      26.718  33.338  10.373  1.00  0.00           H  
+HETATM  327  H2  HOH A 109      27.732  32.366   9.808  1.00  0.00           H  
+HETATM  328  O   HOH A 110      14.293  34.508  44.917  1.00  0.00           O  
+HETATM  329  H1  HOH A 110      13.783  33.838  44.461  1.00  0.00           H  
+HETATM  330  H2  HOH A 110      15.090  34.059  45.193  1.00  0.00           H  
+HETATM  331  O   HOH A 111       4.375  30.138  15.856  1.00  0.00           O  
+HETATM  332  H1  HOH A 111       4.898  30.914  16.059  1.00  0.00           H  
+HETATM  333  H2  HOH A 111       4.968  29.567  15.372  1.00  0.00           H  
+HETATM  334  O   HOH A 112      44.428  30.610   4.467  1.00  0.00           O  
+HETATM  335  H1  HOH A 112      44.480  30.632   3.511  1.00  0.00           H  
+HETATM  336  H2  HOH A 112      45.289  30.900   4.763  1.00  0.00           H  
+HETATM  337  O   HOH A 113      46.672  22.349  36.545  1.00  0.00           O  
+HETATM  338  H1  HOH A 113      46.225  23.169  36.334  1.00  0.00           H  
+HETATM  339  H2  HOH A 113      47.272  22.206  35.815  1.00  0.00           H  
+HETATM  340  O   HOH A 114      20.688  38.088  21.293  1.00  0.00           O  
+HETATM  341  H1  HOH A 114      21.467  37.833  20.799  1.00  0.00           H  
+HETATM  342  H2  HOH A 114      20.980  38.125  22.202  1.00  0.00           H  
+HETATM  343  O   HOH A 115      14.919  39.637  48.870  1.00  0.00           O  
+HETATM  344  H1  HOH A 115      14.463  40.350  48.422  1.00  0.00           H  
+HETATM  345  H2  HOH A 115      15.575  39.338  48.244  1.00  0.00           H  
+HETATM  346  O   HOH A 116       5.498  15.531  41.933  1.00  0.00           O  
+HETATM  347  H1  HOH A 116       4.944  15.058  42.554  1.00  0.00           H  
+HETATM  348  H2  HOH A 116       6.381  15.452  42.289  1.00  0.00           H  
+HETATM  349  O   HOH A 117      11.622  13.254  49.280  1.00  0.00           O  
+HETATM  350  H1  HOH A 117      11.424  12.793  48.465  1.00  0.00           H  
+HETATM  351  H2  HOH A 117      10.790  13.642  49.546  1.00  0.00           H  
+HETATM  352  O   HOH A 118      31.956  15.269  12.934  1.00  0.00           O  
+HETATM  353  H1  HOH A 118      32.097  14.348  13.151  1.00  0.00           H  
+HETATM  354  H2  HOH A 118      32.782  15.698  13.150  1.00  0.00           H  
+HETATM  355  O   HOH A 119      22.286  23.872  39.145  1.00  0.00           O  
+HETATM  356  H1  HOH A 119      23.042  23.531  39.623  1.00  0.00           H  
+HETATM  357  H2  HOH A 119      22.522  23.782  38.223  1.00  0.00           H  
+HETATM  358  O   HOH A 120      11.045  43.884  36.405  1.00  0.00           O  
+HETATM  359  H1  HOH A 120      11.107  43.563  37.305  1.00  0.00           H  
+HETATM  360  H2  HOH A 120      10.896  43.101  35.879  1.00  0.00           H  
+HETATM  361  O   HOH A 121      22.992   7.941   1.949  1.00  0.00           O  
+HETATM  362  H1  HOH A 121      22.504   7.247   1.506  1.00  0.00           H  
+HETATM  363  H2  HOH A 121      22.578   8.751   1.655  1.00  0.00           H  
+HETATM  364  O   HOH A 122       5.889  34.711  37.399  1.00  0.00           O  
+HETATM  365  H1  HOH A 122       5.072  34.218  37.478  1.00  0.00           H  
+HETATM  366  H2  HOH A 122       5.884  35.044  36.503  1.00  0.00           H  
+HETATM  367  O   HOH A 123      47.497  36.247  46.703  1.00  0.00           O  
+HETATM  368  H1  HOH A 123      47.488  36.859  45.966  1.00  0.00           H  
+HETATM  369  H2  HOH A 123      47.618  35.388  46.302  1.00  0.00           H  
+HETATM  370  O   HOH A 124      40.451  48.946  44.772  1.00  0.00           O  
+HETATM  371  H1  HOH A 124      41.223  49.293  44.325  1.00  0.00           H  
+HETATM  372  H2  HOH A 124      39.712  49.247  44.246  1.00  0.00           H  
+HETATM  373  O   HOH A 125      16.433  42.097  39.528  1.00  0.00           O  
+HETATM  374  H1  HOH A 125      16.730  41.559  38.794  1.00  0.00           H  
+HETATM  375  H2  HOH A 125      16.062  41.473  40.149  1.00  0.00           H  
+HETATM  376  O   HOH A 126      31.541  38.601   7.207  1.00  0.00           O  
+HETATM  377  H1  HOH A 126      32.086  38.464   6.431  1.00  0.00           H  
+HETATM  378  H2  HOH A 126      30.841  37.956   7.128  1.00  0.00           H  
+HETATM  379  O   HOH A 127       0.612  37.295   6.270  1.00  0.00           O  
+HETATM  380  H1  HOH A 127       0.905  37.597   5.410  1.00  0.00           H  
+HETATM  381  H2  HOH A 127       0.055  38.000   6.596  1.00  0.00           H  
+HETATM  382  O   HOH A 128      46.443  12.298   5.973  1.00  0.00           O  
+HETATM  383  H1  HOH A 128      46.958  12.424   6.770  1.00  0.00           H  
+HETATM  384  H2  HOH A 128      45.535  12.379   6.257  1.00  0.00           H  
+HETATM  385  O   HOH A 129      47.549  23.231  47.613  1.00  0.00           O  
+HETATM  386  H1  HOH A 129      48.268  22.632  47.412  1.00  0.00           H  
+HETATM  387  H2  HOH A 129      47.188  23.469  46.760  1.00  0.00           H  
+HETATM  388  O   HOH A 130      38.046  16.133  27.846  1.00  0.00           O  
+HETATM  389  H1  HOH A 130      38.703  16.784  28.091  1.00  0.00           H  
+HETATM  390  H2  HOH A 130      37.299  16.319  28.412  1.00  0.00           H  
+HETATM  391  O   HOH A 131      21.243  24.954  15.010  1.00  0.00           O  
+HETATM  392  H1  HOH A 131      21.504  25.816  14.687  1.00  0.00           H  
+HETATM  393  H2  HOH A 131      21.727  24.336  14.464  1.00  0.00           H  
+HETATM  394  O   HOH A 132       6.098   0.851   4.968  1.00  0.00           O  
+HETATM  395  H1  HOH A 132       5.664   0.005   5.081  1.00  0.00           H  
+HETATM  396  H2  HOH A 132       5.702   1.222   4.181  1.00  0.00           H  
+HETATM  397  O   HOH A 133      35.004  49.306  48.884  1.00  0.00           O  
+HETATM  398  H1  HOH A 133      35.905  49.042  48.698  1.00  0.00           H  
+HETATM  399  H2  HOH A 133      34.818  49.995  48.249  1.00  0.00           H  
+HETATM  400  O   HOH A 134      41.038  31.736   7.277  1.00  0.00           O  
+HETATM  401  H1  HOH A 134      41.633  32.058   7.954  1.00  0.00           H  
+HETATM  402  H2  HOH A 134      40.168  31.995   7.577  1.00  0.00           H  
+HETATM  403  O   HOH A 135      26.669  36.906   6.867  1.00  0.00           O  
+HETATM  404  H1  HOH A 135      25.717  36.997   6.829  1.00  0.00           H  
+HETATM  405  H2  HOH A 135      26.855  36.108   6.376  1.00  0.00           H  
+HETATM  406  O   HOH A 136      21.380  16.109   7.514  1.00  0.00           O  
+HETATM  407  H1  HOH A 136      22.215  15.786   7.852  1.00  0.00           H  
+HETATM  408  H2  HOH A 136      21.342  15.789   6.615  1.00  0.00           H  
+HETATM  409  O   HOH A 137      46.839   3.073  42.554  1.00  0.00           O  
+HETATM  410  H1  HOH A 137      46.920   3.851  43.105  1.00  0.00           H  
+HETATM  411  H2  HOH A 137      47.730   2.734  42.481  1.00  0.00           H  
+HETATM  412  O   HOH A 138      16.644  32.128  47.096  1.00  0.00           O  
+HETATM  413  H1  HOH A 138      15.724  32.210  47.349  1.00  0.00           H  
+HETATM  414  H2  HOH A 138      17.117  32.069  47.924  1.00  0.00           H  
+HETATM  415  O   HOH A 139      16.403  48.566  28.807  1.00  0.00           O  
+HETATM  416  H1  HOH A 139      16.918  48.625  29.612  1.00  0.00           H  
+HETATM  417  H2  HOH A 139      16.065  47.672  28.802  1.00  0.00           H  
+HETATM  418  O   HOH A 140       5.299  25.530  19.192  1.00  0.00           O  
+HETATM  419  H1  HOH A 140       5.558  25.981  19.995  1.00  0.00           H  
+HETATM  420  H2  HOH A 140       4.484  25.085  19.417  1.00  0.00           H  
+HETATM  421  O   HOH A 141      18.139  29.710   0.636  1.00  0.00           O  
+HETATM  422  H1  HOH A 141      18.427  30.299   1.333  1.00  0.00           H  
+HETATM  423  H2  HOH A 141      18.947  29.406   0.227  1.00  0.00           H  
+HETATM  424  O   HOH A 142      48.630  38.232  31.076  1.00  0.00           O  
+HETATM  425  H1  HOH A 142      47.989  38.511  31.730  1.00  0.00           H  
+HETATM  426  H2  HOH A 142      48.111  37.810  30.394  1.00  0.00           H  
+HETATM  427  O   HOH A 143      44.693  31.708   7.745  1.00  0.00           O  
+HETATM  428  H1  HOH A 143      43.961  31.504   7.163  1.00  0.00           H  
+HETATM  429  H2  HOH A 143      45.003  32.563   7.452  1.00  0.00           H  
+HETATM  430  O   HOH A 144      44.045   8.301  26.038  1.00  0.00           O  
+HETATM  431  H1  HOH A 144      43.385   8.786  26.534  1.00  0.00           H  
+HETATM  432  H2  HOH A 144      43.700   8.266  25.147  1.00  0.00           H  
+HETATM  433  O   HOH A 145       2.437  23.621  30.311  1.00  0.00           O  
+HETATM  434  H1  HOH A 145       2.809  23.674  31.192  1.00  0.00           H  
+HETATM  435  H2  HOH A 145       3.188  23.470  29.741  1.00  0.00           H  
+HETATM  436  O   HOH A 146      32.696  21.306  12.777  1.00  0.00           O  
+HETATM  437  H1  HOH A 146      31.747  21.201  12.696  1.00  0.00           H  
+HETATM  438  H2  HOH A 146      32.835  22.251  12.766  1.00  0.00           H  
+HETATM  439  O   HOH A 147       9.841  15.239  15.184  1.00  0.00           O  
+HETATM  440  H1  HOH A 147      10.627  15.723  14.930  1.00  0.00           H  
+HETATM  441  H2  HOH A 147       9.147  15.599  14.635  1.00  0.00           H  
+HETATM  442  O   HOH A 148      38.483  44.372  36.216  1.00  0.00           O  
+HETATM  443  H1  HOH A 148      38.996  43.818  36.805  1.00  0.00           H  
+HETATM  444  H2  HOH A 148      38.715  45.265  36.460  1.00  0.00           H  
+HETATM  445  O   HOH A 149      23.546  29.948  49.958  1.00  0.00           O  
+HETATM  446  H1  HOH A 149      22.849  29.881  49.305  1.00  0.00           H  
+HETATM  447  H2  HOH A 149      23.997  30.764  49.748  1.00  0.00           H  
+HETATM  448  O   HOH A 150      32.581  40.735   7.418  1.00  0.00           O  
+HETATM  449  H1  HOH A 150      32.644  40.750   8.373  1.00  0.00           H  
+HETATM  450  H2  HOH A 150      31.833  41.294   7.216  1.00  0.00           H  
+HETATM  451  O   HOH A 151      11.491  49.695  21.664  1.00  0.00           O  
+HETATM  452  H1  HOH A 151      11.081  49.877  20.818  1.00  0.00           H  
+HETATM  453  H2  HOH A 151      10.881  49.108  22.107  1.00  0.00           H  
+HETATM  454  O   HOH A 152      42.077  18.402   9.716  1.00  0.00           O  
+HETATM  455  H1  HOH A 152      41.765  18.746   8.879  1.00  0.00           H  
+HETATM  456  H2  HOH A 152      43.003  18.216   9.570  1.00  0.00           H  
+HETATM  457  O   HOH A 153       9.811  32.811  21.913  1.00  0.00           O  
+HETATM  458  H1  HOH A 153       8.998  32.374  21.661  1.00  0.00           H  
+HETATM  459  H2  HOH A 153       9.858  33.580  21.347  1.00  0.00           H  
+HETATM  460  O   HOH A 154      31.511   3.291   2.057  1.00  0.00           O  
+HETATM  461  H1  HOH A 154      32.047   2.498   2.016  1.00  0.00           H  
+HETATM  462  H2  HOH A 154      32.012   3.945   1.574  1.00  0.00           H  
+HETATM  463  O   HOH A 155      30.609  34.589  32.551  1.00  0.00           O  
+HETATM  464  H1  HOH A 155      29.844  34.976  32.126  1.00  0.00           H  
+HETATM  465  H2  HOH A 155      31.355  34.921  32.056  1.00  0.00           H  
+HETATM  466  O   HOH A 156      33.475  41.242  16.494  1.00  0.00           O  
+HETATM  467  H1  HOH A 156      34.136  40.925  15.879  1.00  0.00           H  
+HETATM  468  H2  HOH A 156      32.680  41.330  15.972  1.00  0.00           H  
+HETATM  469  O   HOH A 157      37.770  16.970  40.700  1.00  0.00           O  
+HETATM  470  H1  HOH A 157      38.390  16.990  39.971  1.00  0.00           H  
+HETATM  471  H2  HOH A 157      38.181  16.406  41.353  1.00  0.00           H  
+HETATM  472  O   HOH A 158      20.332   8.906  24.932  1.00  0.00           O  
+HETATM  473  H1  HOH A 158      20.661   8.529  24.116  1.00  0.00           H  
+HETATM  474  H2  HOH A 158      21.026   9.494  25.224  1.00  0.00           H  
+HETATM  475  O   HOH A 159      19.913  40.848  43.124  1.00  0.00           O  
+HETATM  476  H1  HOH A 159      19.615  39.968  43.358  1.00  0.00           H  
+HETATM  477  H2  HOH A 159      20.571  40.707  42.445  1.00  0.00           H  
+HETATM  478  O   HOH A 160      34.903  15.713  44.966  1.00  0.00           O  
+HETATM  479  H1  HOH A 160      35.157  14.856  45.309  1.00  0.00           H  
+HETATM  480  H2  HOH A 160      35.256  16.339  45.596  1.00  0.00           H  
+HETATM  481  O   HOH A 161      16.756   4.892  32.410  1.00  0.00           O  
+HETATM  482  H1  HOH A 161      17.588   4.435  32.531  1.00  0.00           H  
+HETATM  483  H2  HOH A 161      16.267   4.346  31.797  1.00  0.00           H  
+HETATM  484  O   HOH A 162      20.926  29.788  22.021  1.00  0.00           O  
+HETATM  485  H1  HOH A 162      20.371  29.944  22.785  1.00  0.00           H  
+HETATM  486  H2  HOH A 162      20.506  29.065  21.560  1.00  0.00           H  
+HETATM  487  O   HOH A 163      46.571   5.620   8.627  1.00  0.00           O  
+HETATM  488  H1  HOH A 163      45.774   6.150   8.622  1.00  0.00           H  
+HETATM  489  H2  HOH A 163      46.344   4.838   8.126  1.00  0.00           H  
+HETATM  490  O   HOH A 164      27.339  13.897  10.465  1.00  0.00           O  
+HETATM  491  H1  HOH A 164      26.823  13.481   9.773  1.00  0.00           H  
+HETATM  492  H2  HOH A 164      27.585  14.747  10.105  1.00  0.00           H  
+HETATM  493  O   HOH A 165      31.281  11.457  16.843  1.00  0.00           O  
+HETATM  494  H1  HOH A 165      31.381  12.270  17.339  1.00  0.00           H  
+HETATM  495  H2  HOH A 165      30.456  11.086  17.152  1.00  0.00           H  
+HETATM  496  O   HOH A 166      11.629  43.905  25.743  1.00  0.00           O  
+HETATM  497  H1  HOH A 166      11.144  44.318  25.029  1.00  0.00           H  
+HETATM  498  H2  HOH A 166      12.297  44.544  25.983  1.00  0.00           H  
+HETATM  499  O   HOH A 167      27.593  49.424  46.476  1.00  0.00           O  
+HETATM  500  H1  HOH A 167      26.866  49.956  46.800  1.00  0.00           H  
+HETATM  501  H2  HOH A 167      28.221  49.409  47.196  1.00  0.00           H  
+HETATM  502  O   HOH A 168       7.488  38.316   1.522  1.00  0.00           O  
+HETATM  503  H1  HOH A 168       8.039  37.540   1.632  1.00  0.00           H  
+HETATM  504  H2  HOH A 168       8.098  39.051   1.544  1.00  0.00           H  
+HETATM  505  O   HOH A 169      27.930   3.077  22.804  1.00  0.00           O  
+HETATM  506  H1  HOH A 169      26.987   2.957  22.693  1.00  0.00           H  
+HETATM  507  H2  HOH A 169      28.318   2.674  22.029  1.00  0.00           H  
+HETATM  508  O   HOH A 170      22.588  29.803  25.328  1.00  0.00           O  
+HETATM  509  H1  HOH A 170      21.955  30.513  25.222  1.00  0.00           H  
+HETATM  510  H2  HOH A 170      22.778  29.786  26.264  1.00  0.00           H  
+HETATM  511  O   HOH A 171      25.079   2.225   6.224  1.00  0.00           O  
+HETATM  512  H1  HOH A 171      24.301   2.512   5.746  1.00  0.00           H  
+HETATM  513  H2  HOH A 171      25.796   2.730   5.844  1.00  0.00           H  
+HETATM  514  O   HOH A 172      43.046  26.916   5.457  1.00  0.00           O  
+HETATM  515  H1  HOH A 172      43.690  26.899   6.164  1.00  0.00           H  
+HETATM  516  H2  HOH A 172      42.805  26.001   5.327  1.00  0.00           H  
+HETATM  517  O   HOH A 173      42.017   2.030  33.274  1.00  0.00           O  
+HETATM  518  H1  HOH A 173      41.953   2.026  32.319  1.00  0.00           H  
+HETATM  519  H2  HOH A 173      41.156   1.744  33.575  1.00  0.00           H  
+HETATM  520  O   HOH A 174      38.595  41.652  23.812  1.00  0.00           O  
+HETATM  521  H1  HOH A 174      38.786  40.916  23.230  1.00  0.00           H  
+HETATM  522  H2  HOH A 174      37.846  42.089  23.411  1.00  0.00           H  
+HETATM  523  O   HOH A 175      16.200  44.305  42.349  1.00  0.00           O  
+HETATM  524  H1  HOH A 175      15.472  44.103  42.937  1.00  0.00           H  
+HETATM  525  H2  HOH A 175      15.925  45.096  41.888  1.00  0.00           H  
+HETATM  526  O   HOH A 176       4.993  29.996   4.393  1.00  0.00           O  
+HETATM  527  H1  HOH A 176       5.739  29.751   4.940  1.00  0.00           H  
+HETATM  528  H2  HOH A 176       5.380  30.247   3.556  1.00  0.00           H  
+HETATM  529  O   HOH A 177       3.473  49.333  39.885  1.00  0.00           O  
+HETATM  530  H1  HOH A 177       4.355  49.360  40.256  1.00  0.00           H  
+HETATM  531  H2  HOH A 177       2.983  49.988  40.379  1.00  0.00           H  
+HETATM  532  O   HOH A 178      14.655  12.992   2.773  1.00  0.00           O  
+HETATM  533  H1  HOH A 178      15.231  13.741   2.929  1.00  0.00           H  
+HETATM  534  H2  HOH A 178      13.786  13.299   3.023  1.00  0.00           H  
+HETATM  535  O   HOH A 179      43.176  23.824   5.206  1.00  0.00           O  
+HETATM  536  H1  HOH A 179      42.999  22.997   5.654  1.00  0.00           H  
+HETATM  537  H2  HOH A 179      42.849  23.693   4.318  1.00  0.00           H  
+HETATM  538  O   HOH A 180       5.085   4.543   3.763  1.00  0.00           O  
+HETATM  539  H1  HOH A 180       4.738   5.299   4.237  1.00  0.00           H  
+HETATM  540  H2  HOH A 180       4.670   3.788   4.177  1.00  0.00           H  
+HETATM  541  O   HOH A 181      49.920  46.860  39.697  1.00  0.00           O  
+HETATM  542  H1  HOH A 181      49.453  47.197  40.462  1.00  0.00           H  
+HETATM  543  H2  HOH A 181      49.996  45.921  39.854  1.00  0.00           H  
+HETATM  544  O   HOH A 182      13.467   6.961  32.688  1.00  0.00           O  
+HETATM  545  H1  HOH A 182      13.391   6.127  32.225  1.00  0.00           H  
+HETATM  546  H2  HOH A 182      12.870   7.548  32.226  1.00  0.00           H  
+HETATM  547  O   HOH A 183      32.681  32.570   2.170  1.00  0.00           O  
+HETATM  548  H1  HOH A 183      31.816  32.673   2.568  1.00  0.00           H  
+HETATM  549  H2  HOH A 183      32.524  32.639   1.231  1.00  0.00           H  
+HETATM  550  O   HOH A 184      30.853   7.823  25.435  1.00  0.00           O  
+HETATM  551  H1  HOH A 184      30.277   7.067  25.320  1.00  0.00           H  
+HETATM  552  H2  HOH A 184      30.466   8.313  26.158  1.00  0.00           H  
+HETATM  553  O   HOH A 185       1.430   4.582  47.854  1.00  0.00           O  
+HETATM  554  H1  HOH A 185       0.995   5.062  48.559  1.00  0.00           H  
+HETATM  555  H2  HOH A 185       1.201   3.667  48.008  1.00  0.00           H  
+HETATM  556  O   HOH A 186      30.226  37.405  24.165  1.00  0.00           O  
+HETATM  557  H1  HOH A 186      29.723  36.592  24.217  1.00  0.00           H  
+HETATM  558  H2  HOH A 186      31.136  37.134  24.271  1.00  0.00           H  
+HETATM  559  O   HOH A 187      22.862  37.691   5.296  1.00  0.00           O  
+HETATM  560  H1  HOH A 187      23.478  37.523   6.010  1.00  0.00           H  
+HETATM  561  H2  HOH A 187      22.556  38.583   5.447  1.00  0.00           H  
+HETATM  562  O   HOH A 188      40.674  39.983  41.945  1.00  0.00           O  
+HETATM  563  H1  HOH A 188      39.952  39.551  41.488  1.00  0.00           H  
+HETATM  564  H2  HOH A 188      40.717  40.855  41.557  1.00  0.00           H  
+HETATM  565  O   HOH A 189      11.523   0.251  34.418  1.00  0.00           O  
+HETATM  566  H1  HOH A 189      11.552   1.203  34.523  1.00  0.00           H  
+HETATM  567  H2  HOH A 189      12.332   0.034  33.959  1.00  0.00           H  
+HETATM  568  O   HOH A 190       1.773  22.373   3.296  1.00  0.00           O  
+HETATM  569  H1  HOH A 190       2.003  21.712   3.949  1.00  0.00           H  
+HETATM  570  H2  HOH A 190       2.171  23.179   3.617  1.00  0.00           H  
+HETATM  571  O   HOH A 191      48.516  26.257  29.814  1.00  0.00           O  
+HETATM  572  H1  HOH A 191      49.335  26.730  29.959  1.00  0.00           H  
+HETATM  573  H2  HOH A 191      47.838  26.929  29.864  1.00  0.00           H  
+HETATM  574  O   HOH A 192      48.953  31.403   4.436  1.00  0.00           O  
+HETATM  575  H1  HOH A 192      48.478  32.172   4.118  1.00  0.00           H  
+HETATM  576  H2  HOH A 192      49.079  30.860   3.660  1.00  0.00           H  
+HETATM  577  O   HOH A 193       9.456   5.978  43.179  1.00  0.00           O  
+HETATM  578  H1  HOH A 193       8.979   6.259  43.960  1.00  0.00           H  
+HETATM  579  H2  HOH A 193       9.297   6.669  42.539  1.00  0.00           H  
+HETATM  580  O   HOH A 194      31.701   9.900  37.973  1.00  0.00           O  
+HETATM  581  H1  HOH A 194      31.991  10.601  38.557  1.00  0.00           H  
+HETATM  582  H2  HOH A 194      30.793   9.739  38.221  1.00  0.00           H  
+HETATM  583  O   HOH A 195      28.190  36.953   9.904  1.00  0.00           O  
+HETATM  584  H1  HOH A 195      27.972  37.357   9.064  1.00  0.00           H  
+HETATM  585  H2  HOH A 195      28.220  37.682  10.521  1.00  0.00           H  
+HETATM  586  O   HOH A 196      17.262  25.041  12.174  1.00  0.00           O  
+HETATM  587  H1  HOH A 196      17.569  24.489  11.455  1.00  0.00           H  
+HETATM  588  H2  HOH A 196      16.388  25.321  11.908  1.00  0.00           H  
+HETATM  589  O   HOH A 197      39.014  22.758  12.611  1.00  0.00           O  
+HETATM  590  H1  HOH A 197      39.097  22.274  11.789  1.00  0.00           H  
+HETATM  591  H2  HOH A 197      38.732  22.105  13.249  1.00  0.00           H  
+HETATM  592  O   HOH A 198      39.306  24.018   2.933  1.00  0.00           O  
+HETATM  593  H1  HOH A 198      39.429  23.069   2.976  1.00  0.00           H  
+HETATM  594  H2  HOH A 198      38.692  24.150   2.213  1.00  0.00           H  
+HETATM  595  O   HOH A 199      28.771  49.695   4.931  1.00  0.00           O  
+HETATM  596  H1  HOH A 199      29.215  49.569   5.770  1.00  0.00           H  
+HETATM  597  H2  HOH A 199      27.896  50.000   5.165  1.00  0.00           H  
+HETATM  598  O   HOH A 200      10.530  26.023  15.999  1.00  0.00           O  
+HETATM  599  H1  HOH A 200       9.654  26.032  15.614  1.00  0.00           H  
+HETATM  600  H2  HOH A 200      10.936  26.832  15.695  1.00  0.00           H  
+HETATM  601  O   HOH A 201      24.417  25.009   1.612  1.00  0.00           O  
+HETATM  602  H1  HOH A 201      24.564  25.877   1.235  1.00  0.00           H  
+HETATM  603  H2  HOH A 201      23.681  25.127   2.209  1.00  0.00           H  
+HETATM  604  O   HOH A 202       9.546  41.461  48.203  1.00  0.00           O  
+HETATM  605  H1  HOH A 202       9.050  41.833  48.933  1.00  0.00           H  
+HETATM  606  H2  HOH A 202       9.653  40.539  48.429  1.00  0.00           H  
+HETATM  607  O   HOH A 203      16.056  32.958  11.056  1.00  0.00           O  
+HETATM  608  H1  HOH A 203      15.565  32.495  10.378  1.00  0.00           H  
+HETATM  609  H2  HOH A 203      15.984  33.881  10.818  1.00  0.00           H  
+HETATM  610  O   HOH A 204      10.169  24.718  30.067  1.00  0.00           O  
+HETATM  611  H1  HOH A 204       9.679  24.897  29.265  1.00  0.00           H  
+HETATM  612  H2  HOH A 204      10.010  23.793  30.247  1.00  0.00           H  
+HETATM  613  O   HOH A 205      49.646  43.995  44.122  1.00  0.00           O  
+HETATM  614  H1  HOH A 205      49.398  44.688  44.735  1.00  0.00           H  
+HETATM  615  H2  HOH A 205      49.244  43.204  44.476  1.00  0.00           H  
+HETATM  616  O   HOH A 206      23.292  31.088  29.956  1.00  0.00           O  
+HETATM  617  H1  HOH A 206      23.270  31.292  29.021  1.00  0.00           H  
+HETATM  618  H2  HOH A 206      23.823  31.781  30.343  1.00  0.00           H  
+HETATM  619  O   HOH A 207      21.321   4.258  15.291  1.00  0.00           O  
+HETATM  620  H1  HOH A 207      21.469   3.639  14.575  1.00  0.00           H  
+HETATM  621  H2  HOH A 207      20.633   4.837  14.970  1.00  0.00           H  
+HETATM  622  O   HOH A 208      45.943  25.910  40.486  1.00  0.00           O  
+HETATM  623  H1  HOH A 208      45.493  26.516  39.897  1.00  0.00           H  
+HETATM  624  H2  HOH A 208      46.835  25.862  40.147  1.00  0.00           H  
+HETATM  625  O   HOH A 209      23.763  21.646  21.049  1.00  0.00           O  
+HETATM  626  H1  HOH A 209      24.190  22.500  21.120  1.00  0.00           H  
+HETATM  627  H2  HOH A 209      24.428  21.073  20.673  1.00  0.00           H  
+HETATM  628  O   HOH A 210      20.855  27.815   1.501  1.00  0.00           O  
+HETATM  629  H1  HOH A 210      21.576  27.617   2.099  1.00  0.00           H  
+HETATM  630  H2  HOH A 210      20.284  28.399   1.997  1.00  0.00           H  
+HETATM  631  O   HOH A 211      24.108  37.417   9.267  1.00  0.00           O  
+HETATM  632  H1  HOH A 211      23.281  37.370   8.786  1.00  0.00           H  
+HETATM  633  H2  HOH A 211      24.117  38.293   9.648  1.00  0.00           H  
+HETATM  634  O   HOH A 212      25.984   3.490  13.636  1.00  0.00           O  
+HETATM  635  H1  HOH A 212      25.368   2.881  14.043  1.00  0.00           H  
+HETATM  636  H2  HOH A 212      26.045   3.201  12.727  1.00  0.00           H  
+HETATM  637  O   HOH A 213       3.720  24.943   2.909  1.00  0.00           O  
+HETATM  638  H1  HOH A 213       3.252  24.515   2.192  1.00  0.00           H  
+HETATM  639  H2  HOH A 213       4.124  24.227   3.396  1.00  0.00           H  
+HETATM  640  O   HOH A 214      20.947  49.086  28.589  1.00  0.00           O  
+HETATM  641  H1  HOH A 214      20.279  49.751  28.758  1.00  0.00           H  
+HETATM  642  H2  HOH A 214      20.502  48.424  28.064  1.00  0.00           H  
+HETATM  643  O   HOH A 215      47.409  30.486  45.729  1.00  0.00           O  
+HETATM  644  H1  HOH A 215      47.339  30.757  46.645  1.00  0.00           H  
+HETATM  645  H2  HOH A 215      48.072  29.799  45.731  1.00  0.00           H  
+HETATM  646  O   HOH A 216       3.064  33.066  35.397  1.00  0.00           O  
+HETATM  647  H1  HOH A 216       3.249  33.762  34.766  1.00  0.00           H  
+HETATM  648  H2  HOH A 216       3.227  33.464  36.250  1.00  0.00           H  
+HETATM  649  O   HOH A 217      41.111  49.499  25.079  1.00  0.00           O  
+HETATM  650  H1  HOH A 217      41.237  48.558  24.953  1.00  0.00           H  
+HETATM  651  H2  HOH A 217      41.645  49.715  25.841  1.00  0.00           H  
+HETATM  652  O   HOH A 218      40.002  42.842  31.581  1.00  0.00           O  
+HETATM  653  H1  HOH A 218      40.050  43.663  32.072  1.00  0.00           H  
+HETATM  654  H2  HOH A 218      40.430  42.199  32.143  1.00  0.00           H  
+HETATM  655  O   HOH A 219      11.100  16.528   7.630  1.00  0.00           O  
+HETATM  656  H1  HOH A 219      11.530  15.922   7.025  1.00  0.00           H  
+HETATM  657  H2  HOH A 219      10.643  17.149   7.066  1.00  0.00           H  
+HETATM  658  O   HOH A 220       8.327  19.626  37.582  1.00  0.00           O  
+HETATM  659  H1  HOH A 220       8.540  20.009  36.731  1.00  0.00           H  
+HETATM  660  H2  HOH A 220       9.174  19.412  37.969  1.00  0.00           H  
+HETATM  661  O   HOH A 221       8.611  32.444  38.427  1.00  0.00           O  
+HETATM  662  H1  HOH A 221       9.386  32.371  38.985  1.00  0.00           H  
+HETATM  663  H2  HOH A 221       8.647  33.333  38.079  1.00  0.00           H  
+HETATM  664  O   HOH A 222      32.992  13.476  19.962  1.00  0.00           O  
+HETATM  665  H1  HOH A 222      32.991  12.665  20.470  1.00  0.00           H  
+HETATM  666  H2  HOH A 222      33.589  14.055  20.432  1.00  0.00           H  
+HETATM  667  O   HOH A 223      46.724  33.958  21.015  1.00  0.00           O  
+HETATM  668  H1  HOH A 223      46.679  34.356  20.146  1.00  0.00           H  
+HETATM  669  H2  HOH A 223      47.567  33.508  21.031  1.00  0.00           H  
+HETATM  670  O   HOH A 224       7.194  33.808  26.261  1.00  0.00           O  
+HETATM  671  H1  HOH A 224       6.240  33.873  26.214  1.00  0.00           H  
+HETATM  672  H2  HOH A 224       7.366  32.878  26.397  1.00  0.00           H  
+HETATM  673  O   HOH A 225       8.135  41.762  30.866  1.00  0.00           O  
+HETATM  674  H1  HOH A 225       7.579  42.479  30.560  1.00  0.00           H  
+HETATM  675  H2  HOH A 225       7.586  41.276  31.478  1.00  0.00           H  
+HETATM  676  O   HOH A 226      24.786  22.809  15.681  1.00  0.00           O  
+HETATM  677  H1  HOH A 226      24.469  23.592  15.230  1.00  0.00           H  
+HETATM  678  H2  HOH A 226      24.570  22.088  15.092  1.00  0.00           H  
+HETATM  679  O   HOH A 227       9.390  48.700  12.541  1.00  0.00           O  
+HETATM  680  H1  HOH A 227       9.275  49.316  13.266  1.00  0.00           H  
+HETATM  681  H2  HOH A 227       9.347  47.837  12.949  1.00  0.00           H  
+HETATM  682  O   HOH A 228      26.651  37.376  44.836  1.00  0.00           O  
+HETATM  683  H1  HOH A 228      26.908  36.600  45.334  1.00  0.00           H  
+HETATM  684  H2  HOH A 228      26.316  37.033  44.009  1.00  0.00           H  
+HETATM  685  O   HOH A 229      46.070   2.407  17.247  1.00  0.00           O  
+HETATM  686  H1  HOH A 229      46.868   2.492  16.724  1.00  0.00           H  
+HETATM  687  H2  HOH A 229      45.639   1.626  16.904  1.00  0.00           H  
+HETATM  688  O   HOH A 230      42.495  37.411  21.587  1.00  0.00           O  
+HETATM  689  H1  HOH A 230      42.178  36.673  21.066  1.00  0.00           H  
+HETATM  690  H2  HOH A 230      41.703  37.869  21.864  1.00  0.00           H  
+HETATM  691  O   HOH A 231      22.092  33.705  44.529  1.00  0.00           O  
+HETATM  692  H1  HOH A 231      22.847  33.380  45.019  1.00  0.00           H  
+HETATM  693  H2  HOH A 231      21.433  33.018  44.617  1.00  0.00           H  
+HETATM  694  O   HOH A 232      15.949   3.189  21.628  1.00  0.00           O  
+HETATM  695  H1  HOH A 232      15.480   3.488  20.848  1.00  0.00           H  
+HETATM  696  H2  HOH A 232      16.826   3.556  21.538  1.00  0.00           H  
+HETATM  697  O   HOH A 233      44.107  47.629  38.976  1.00  0.00           O  
+HETATM  698  H1  HOH A 233      44.552  48.455  39.166  1.00  0.00           H  
+HETATM  699  H2  HOH A 233      43.524  47.492  39.721  1.00  0.00           H  
+HETATM  700  O   HOH A 234      49.993  33.094  37.445  1.00  0.00           O  
+HETATM  701  H1  HOH A 234      49.409  32.397  37.145  1.00  0.00           H  
+HETATM  702  H2  HOH A 234      49.769  33.847  36.901  1.00  0.00           H  
+HETATM  703  O   HOH A 235      26.841   6.559  12.164  1.00  0.00           O  
+HETATM  704  H1  HOH A 235      26.902   7.283  11.540  1.00  0.00           H  
+HETATM  705  H2  HOH A 235      27.379   5.867  11.785  1.00  0.00           H  
+HETATM  706  O   HOH A 236      49.478  25.544  32.415  1.00  0.00           O  
+HETATM  707  H1  HOH A 236      49.343  24.895  31.724  1.00  0.00           H  
+HETATM  708  H2  HOH A 236      50.000  26.230  32.004  1.00  0.00           H  
+HETATM  709  O   HOH A 237      44.802  47.887  15.447  1.00  0.00           O  
+HETATM  710  H1  HOH A 237      45.029  47.292  14.733  1.00  0.00           H  
+HETATM  711  H2  HOH A 237      43.919  48.187  15.241  1.00  0.00           H  
+HETATM  712  O   HOH A 238      36.338  36.398  26.144  1.00  0.00           O  
+HETATM  713  H1  HOH A 238      37.125  36.085  25.697  1.00  0.00           H  
+HETATM  714  H2  HOH A 238      36.497  36.215  27.068  1.00  0.00           H  
+HETATM  715  O   HOH A 239      47.968  42.245   9.473  1.00  0.00           O  
+HETATM  716  H1  HOH A 239      47.845  41.299   9.556  1.00  0.00           H  
+HETATM  717  H2  HOH A 239      47.223  42.540   8.953  1.00  0.00           H  
+HETATM  718  O   HOH A 240       0.920   2.386   6.555  1.00  0.00           O  
+HETATM  719  H1  HOH A 240       1.303   2.603   7.406  1.00  0.00           H  
+HETATM  720  H2  HOH A 240       0.553   3.208   6.239  1.00  0.00           H  
+HETATM  721  O   HOH A 241      19.757  22.689  38.075  1.00  0.00           O  
+HETATM  722  H1  HOH A 241      20.100  23.185  37.331  1.00  0.00           H  
+HETATM  723  H2  HOH A 241      19.583  21.817  37.724  1.00  0.00           H  
+HETATM  724  O   HOH A 242       4.961  16.536  25.784  1.00  0.00           O  
+HETATM  725  H1  HOH A 242       5.816  16.910  25.571  1.00  0.00           H  
+HETATM  726  H2  HOH A 242       4.821  15.862  25.122  1.00  0.00           H  
+HETATM  727  O   HOH A 243       4.778  33.764   3.987  1.00  0.00           O  
+HETATM  728  H1  HOH A 243       5.297  34.388   3.479  1.00  0.00           H  
+HETATM  729  H2  HOH A 243       4.078  33.494   3.395  1.00  0.00           H  
+HETATM  730  O   HOH A 244      40.482  45.841  25.384  1.00  0.00           O  
+HETATM  731  H1  HOH A 244      39.828  45.174  25.593  1.00  0.00           H  
+HETATM  732  H2  HOH A 244      40.047  46.672  25.565  1.00  0.00           H  
+HETATM  733  O   HOH A 245       8.226   3.152   7.200  1.00  0.00           O  
+HETATM  734  H1  HOH A 245       9.004   2.595   7.202  1.00  0.00           H  
+HETATM  735  H2  HOH A 245       8.503   3.953   6.760  1.00  0.00           H  
+HETATM  736  O   HOH A 246      16.814  36.361  43.840  1.00  0.00           O  
+HETATM  737  H1  HOH A 246      17.170  35.478  43.742  1.00  0.00           H  
+HETATM  738  H2  HOH A 246      17.411  36.796  44.446  1.00  0.00           H  
+HETATM  739  O   HOH A 247      12.467  39.184  43.949  1.00  0.00           O  
+HETATM  740  H1  HOH A 247      11.670  39.482  43.510  1.00  0.00           H  
+HETATM  741  H2  HOH A 247      13.172  39.673  43.529  1.00  0.00           H  
+HETATM  742  O   HOH A 248      45.796  46.573   8.069  1.00  0.00           O  
+HETATM  743  H1  HOH A 248      46.209  46.854   7.252  1.00  0.00           H  
+HETATM  744  H2  HOH A 248      45.911  45.625   8.084  1.00  0.00           H  
+HETATM  745  O   HOH A 249      31.636  17.425   3.673  1.00  0.00           O  
+HETATM  746  H1  HOH A 249      32.420  16.883   3.761  1.00  0.00           H  
+HETATM  747  H2  HOH A 249      30.973  16.836   3.318  1.00  0.00           H  
+HETATM  748  O   HOH A 250      33.046   2.496  20.363  1.00  0.00           O  
+HETATM  749  H1  HOH A 250      33.609   2.155  19.668  1.00  0.00           H  
+HETATM  750  H2  HOH A 250      32.305   1.894  20.391  1.00  0.00           H  
+HETATM  751  O   HOH A 251      22.488  47.553  16.015  1.00  0.00           O  
+HETATM  752  H1  HOH A 251      22.762  47.379  15.114  1.00  0.00           H  
+HETATM  753  H2  HOH A 251      21.591  47.230  16.061  1.00  0.00           H  
+HETATM  754  O   HOH A 252      32.223  48.328  19.335  1.00  0.00           O  
+HETATM  755  H1  HOH A 252      32.516  49.240  19.324  1.00  0.00           H  
+HETATM  756  H2  HOH A 252      32.680  47.937  20.078  1.00  0.00           H  
+HETATM  757  O   HOH A 253      39.221  15.712  12.464  1.00  0.00           O  
+HETATM  758  H1  HOH A 253      39.487  16.070  11.617  1.00  0.00           H  
+HETATM  759  H2  HOH A 253      39.252  14.764  12.346  1.00  0.00           H  
+HETATM  760  O   HOH A 254      49.371  12.566  25.498  1.00  0.00           O  
+HETATM  761  H1  HOH A 254      50.000  13.280  25.603  1.00  0.00           H  
+HETATM  762  H2  HOH A 254      48.585  12.984  25.152  1.00  0.00           H  
+HETATM  763  O   HOH A 255      45.767  20.725   4.049  1.00  0.00           O  
+HETATM  764  H1  HOH A 255      45.899  21.661   4.201  1.00  0.00           H  
+HETATM  765  H2  HOH A 255      46.636  20.340   4.144  1.00  0.00           H  
+HETATM  766  O   HOH A 256       8.350  30.570  35.016  1.00  0.00           O  
+HETATM  767  H1  HOH A 256       8.545  31.304  35.600  1.00  0.00           H  
+HETATM  768  H2  HOH A 256       7.448  30.331  35.223  1.00  0.00           H  
+HETATM  769  O   HOH A 257       6.668   2.583  17.425  1.00  0.00           O  
+HETATM  770  H1  HOH A 257       6.375   3.493  17.478  1.00  0.00           H  
+HETATM  771  H2  HOH A 257       5.862   2.069  17.439  1.00  0.00           H  
+HETATM  772  O   HOH A 258       2.896  25.375  36.149  1.00  0.00           O  
+HETATM  773  H1  HOH A 258       3.799  25.483  35.851  1.00  0.00           H  
+HETATM  774  H2  HOH A 258       2.533  24.701  35.577  1.00  0.00           H  
+HETATM  775  O   HOH A 259      37.926  46.308  28.242  1.00  0.00           O  
+HETATM  776  H1  HOH A 259      37.760  47.226  28.025  1.00  0.00           H  
+HETATM  777  H2  HOH A 259      38.650  46.334  28.865  1.00  0.00           H  
+HETATM  778  O   HOH A 260       6.359  32.728  46.267  1.00  0.00           O  
+HETATM  779  H1  HOH A 260       7.261  32.587  46.555  1.00  0.00           H  
+HETATM  780  H2  HOH A 260       6.250  33.677  46.273  1.00  0.00           H  
+HETATM  781  O   HOH A 261      35.511  30.025  15.336  1.00  0.00           O  
+HETATM  782  H1  HOH A 261      34.644  29.644  15.479  1.00  0.00           H  
+HETATM  783  H2  HOH A 261      36.080  29.569  15.953  1.00  0.00           H  
+HETATM  784  O   HOH A 262      10.205  33.369  33.228  1.00  0.00           O  
+HETATM  785  H1  HOH A 262      10.445  32.547  32.800  1.00  0.00           H  
+HETATM  786  H2  HOH A 262      10.930  33.961  33.037  1.00  0.00           H  
+HETATM  787  O   HOH A 263      13.272  34.118   7.111  1.00  0.00           O  
+HETATM  788  H1  HOH A 263      12.599  34.034   7.788  1.00  0.00           H  
+HETATM  789  H2  HOH A 263      14.060  33.752   7.508  1.00  0.00           H  
+HETATM  790  O   HOH A 264      20.925   4.120  41.968  1.00  0.00           O  
+HETATM  791  H1  HOH A 264      20.815   4.206  41.021  1.00  0.00           H  
+HETATM  792  H2  HOH A 264      21.408   4.902  42.228  1.00  0.00           H  
+HETATM  793  O   HOH A 265      15.922  44.150  37.173  1.00  0.00           O  
+HETATM  794  H1  HOH A 265      15.469  44.775  36.607  1.00  0.00           H  
+HETATM  795  H2  HOH A 265      16.570  43.736  36.606  1.00  0.00           H  
+HETATM  796  O   HOH A 266      12.918  24.815  25.567  1.00  0.00           O  
+HETATM  797  H1  HOH A 266      12.389  24.170  25.098  1.00  0.00           H  
+HETATM  798  H2  HOH A 266      12.965  25.565  24.976  1.00  0.00           H  
+HETATM  799  O   HOH A 267      43.154   0.800  18.471  1.00  0.00           O  
+HETATM  800  H1  HOH A 267      43.152   1.716  18.193  1.00  0.00           H  
+HETATM  801  H2  HOH A 267      43.517   0.816  19.354  1.00  0.00           H  
+HETATM  802  O   HOH A 268      12.343   6.684  49.427  1.00  0.00           O  
+HETATM  803  H1  HOH A 268      12.251   7.448  49.997  1.00  0.00           H  
+HETATM  804  H2  HOH A 268      11.742   6.037  49.790  1.00  0.00           H  
+HETATM  805  O   HOH A 269      27.065   7.953  36.916  1.00  0.00           O  
+HETATM  806  H1  HOH A 269      27.819   8.452  36.600  1.00  0.00           H  
+HETATM  807  H2  HOH A 269      26.959   7.248  36.281  1.00  0.00           H  
+HETATM  808  O   HOH A 270      46.680   5.017   2.258  1.00  0.00           O  
+HETATM  809  H1  HOH A 270      45.904   4.541   2.553  1.00  0.00           H  
+HETATM  810  H2  HOH A 270      47.336   4.852   2.933  1.00  0.00           H  
+HETATM  811  O   HOH A 271      37.122  27.106  20.471  1.00  0.00           O  
+HETATM  812  H1  HOH A 271      37.820  27.598  20.904  1.00  0.00           H  
+HETATM  813  H2  HOH A 271      36.341  27.644  20.586  1.00  0.00           H  
+HETATM  814  O   HOH A 272      36.262  32.606  23.681  1.00  0.00           O  
+HETATM  815  H1  HOH A 272      36.864  32.173  24.287  1.00  0.00           H  
+HETATM  816  H2  HOH A 272      36.525  33.524  23.695  1.00  0.00           H  
+HETATM  817  O   HOH A 273      37.707  39.043  17.556  1.00  0.00           O  
+HETATM  818  H1  HOH A 273      36.884  39.436  17.264  1.00  0.00           H  
+HETATM  819  H2  HOH A 273      37.864  39.425  18.418  1.00  0.00           H  
+HETATM  820  O   HOH A 274      34.521  24.436  22.560  1.00  0.00           O  
+HETATM  821  H1  HOH A 274      34.768  24.142  23.437  1.00  0.00           H  
+HETATM  822  H2  HOH A 274      33.595  24.214  22.483  1.00  0.00           H  
+HETATM  823  O   HOH A 275      20.063  26.056  41.881  1.00  0.00           O  
+HETATM  824  H1  HOH A 275      19.214  26.157  42.312  1.00  0.00           H  
+HETATM  825  H2  HOH A 275      20.161  25.114  41.757  1.00  0.00           H  
+HETATM  826  O   HOH A 276      35.555  44.832  23.361  1.00  0.00           O  
+HETATM  827  H1  HOH A 276      36.257  44.557  23.951  1.00  0.00           H  
+HETATM  828  H2  HOH A 276      35.153  45.581  23.796  1.00  0.00           H  
+HETATM  829  O   HOH A 277      14.997  34.758  23.151  1.00  0.00           O  
+HETATM  830  H1  HOH A 277      15.427  35.497  23.581  1.00  0.00           H  
+HETATM  831  H2  HOH A 277      14.504  34.327  23.846  1.00  0.00           H  
+HETATM  832  O   HOH A 278      48.101  18.597  19.776  1.00  0.00           O  
+HETATM  833  H1  HOH A 278      48.797  18.693  19.126  1.00  0.00           H  
+HETATM  834  H2  HOH A 278      47.373  18.208  19.294  1.00  0.00           H  
+HETATM  835  O   HOH A 279      17.625   0.722  19.204  1.00  0.00           O  
+HETATM  836  H1  HOH A 279      17.554   0.371  18.316  1.00  0.00           H  
+HETATM  837  H2  HOH A 279      18.511   1.074  19.255  1.00  0.00           H  
+HETATM  838  O   HOH A 280      16.838  33.485  23.198  1.00  0.00           O  
+HETATM  839  H1  HOH A 280      16.770  33.038  24.042  1.00  0.00           H  
+HETATM  840  H2  HOH A 280      17.775  33.612  23.066  1.00  0.00           H  
+HETATM  841  O   HOH A 281      44.653  15.947  48.499  1.00  0.00           O  
+HETATM  842  H1  HOH A 281      43.917  15.694  47.941  1.00  0.00           H  
+HETATM  843  H2  HOH A 281      44.955  16.778  48.137  1.00  0.00           H  
+HETATM  844  O   HOH A 282       7.923  37.987   9.095  1.00  0.00           O  
+HETATM  845  H1  HOH A 282       8.552  38.090   9.809  1.00  0.00           H  
+HETATM  846  H2  HOH A 282       7.427  38.804   9.091  1.00  0.00           H  
+HETATM  847  O   HOH A 283       8.880  26.008  25.241  1.00  0.00           O  
+HETATM  848  H1  HOH A 283       9.802  25.754  25.197  1.00  0.00           H  
+HETATM  849  H2  HOH A 283       8.467  25.325  25.766  1.00  0.00           H  
+HETATM  850  O   HOH A 284      42.802  36.005  10.941  1.00  0.00           O  
+HETATM  851  H1  HOH A 284      42.859  35.282  10.316  1.00  0.00           H  
+HETATM  852  H2  HOH A 284      43.044  36.779  10.436  1.00  0.00           H  
+HETATM  853  O   HOH A 285      26.675  11.161  24.738  1.00  0.00           O  
+HETATM  854  H1  HOH A 285      26.446  10.835  23.868  1.00  0.00           H  
+HETATM  855  H2  HOH A 285      26.403  12.077  24.732  1.00  0.00           H  
+HETATM  856  O   HOH A 286      39.857  27.830  43.979  1.00  0.00           O  
+HETATM  857  H1  HOH A 286      39.866  28.770  44.163  1.00  0.00           H  
+HETATM  858  H2  HOH A 286      39.871  27.415  44.839  1.00  0.00           H  
+HETATM  859  O   HOH A 287      23.107   4.344   0.966  1.00  0.00           O  
+HETATM  860  H1  HOH A 287      23.301   4.267   0.031  1.00  0.00           H  
+HETATM  861  H2  HOH A 287      22.250   4.765   1.000  1.00  0.00           H  
+HETATM  862  O   HOH A 288      23.338  29.767  20.894  1.00  0.00           O  
+HETATM  863  H1  HOH A 288      22.870  29.664  20.065  1.00  0.00           H  
+HETATM  864  H2  HOH A 288      23.403  28.881  21.246  1.00  0.00           H  
+HETATM  865  O   HOH A 289      15.541  36.576  15.661  1.00  0.00           O  
+HETATM  866  H1  HOH A 289      16.305  36.097  15.984  1.00  0.00           H  
+HETATM  867  H2  HOH A 289      14.875  35.905  15.527  1.00  0.00           H  
+HETATM  868  O   HOH A 290      42.254  28.010  22.939  1.00  0.00           O  
+HETATM  869  H1  HOH A 290      42.306  28.755  23.537  1.00  0.00           H  
+HETATM  870  H2  HOH A 290      41.938  27.288  23.479  1.00  0.00           H  
+HETATM  871  O   HOH A 291       5.107  32.066  36.400  1.00  0.00           O  
+HETATM  872  H1  HOH A 291       5.855  31.833  36.951  1.00  0.00           H  
+HETATM  873  H2  HOH A 291       5.426  32.779  35.849  1.00  0.00           H  
+HETATM  874  O   HOH A 292      20.963  48.896  12.843  1.00  0.00           O  
+HETATM  875  H1  HOH A 292      21.717  49.111  12.294  1.00  0.00           H  
+HETATM  876  H2  HOH A 292      20.727  48.005  12.592  1.00  0.00           H  
+HETATM  877  O   HOH A 293      27.815  41.307  15.592  1.00  0.00           O  
+HETATM  878  H1  HOH A 293      27.201  41.776  16.157  1.00  0.00           H  
+HETATM  879  H2  HOH A 293      27.864  40.429  15.964  1.00  0.00           H  
+HETATM  880  O   HOH A 294      14.876  29.051  20.106  1.00  0.00           O  
+HETATM  881  H1  HOH A 294      15.691  28.559  20.206  1.00  0.00           H  
+HETATM  882  H2  HOH A 294      14.245  28.410  19.784  1.00  0.00           H  
+HETATM  883  O   HOH A 295      24.779  16.551  40.490  1.00  0.00           O  
+HETATM  884  H1  HOH A 295      24.797  17.183  41.208  1.00  0.00           H  
+HETATM  885  H2  HOH A 295      24.315  16.999  39.785  1.00  0.00           H  
+HETATM  886  O   HOH A 296       0.003  18.378  44.475  1.00  0.00           O  
+HETATM  887  H1  HOH A 296       0.187  17.473  44.729  1.00  0.00           H  
+HETATM  888  H2  HOH A 296       0.838  18.713  44.153  1.00  0.00           H  
+HETATM  889  O   HOH A 297      41.377   5.565   5.476  1.00  0.00           O  
+HETATM  890  H1  HOH A 297      40.764   5.148   6.082  1.00  0.00           H  
+HETATM  891  H2  HOH A 297      42.239   5.397   5.852  1.00  0.00           H  
+HETATM  892  O   HOH A 298      46.676  27.229  12.482  1.00  0.00           O  
+HETATM  893  H1  HOH A 298      47.275  27.770  11.968  1.00  0.00           H  
+HETATM  894  H2  HOH A 298      46.621  26.405  12.001  1.00  0.00           H  
+HETATM  895  O   HOH A 299      22.453   6.482  20.946  1.00  0.00           O  
+HETATM  896  H1  HOH A 299      21.630   6.075  21.220  1.00  0.00           H  
+HETATM  897  H2  HOH A 299      23.112   6.111  21.530  1.00  0.00           H  
+HETATM  898  O   HOH A 300      47.543  29.422  31.288  1.00  0.00           O  
+HETATM  899  H1  HOH A 300      48.152  30.139  31.465  1.00  0.00           H  
+HETATM  900  H2  HOH A 300      47.965  28.649  31.658  1.00  0.00           H  
+HETATM  901  O   HOH A 301      46.131  44.163  34.654  1.00  0.00           O  
+HETATM  902  H1  HOH A 301      45.851  44.257  35.565  1.00  0.00           H  
+HETATM  903  H2  HOH A 301      46.638  44.952  34.475  1.00  0.00           H  
+HETATM  904  O   HOH A 302      31.240  14.669  36.268  1.00  0.00           O  
+HETATM  905  H1  HOH A 302      30.617  15.332  36.566  1.00  0.00           H  
+HETATM  906  H2  HOH A 302      31.219  13.996  36.945  1.00  0.00           H  
+HETATM  907  O   HOH A 303      17.337  43.568  44.546  1.00  0.00           O  
+HETATM  908  H1  HOH A 303      18.060  42.942  44.603  1.00  0.00           H  
+HETATM  909  H2  HOH A 303      17.046  43.682  45.449  1.00  0.00           H  
+HETATM  910  O   HOH A 304      48.897   2.300  47.328  1.00  0.00           O  
+HETATM  911  H1  HOH A 304      49.533   2.465  48.024  1.00  0.00           H  
+HETATM  912  H2  HOH A 304      49.415   1.946  46.607  1.00  0.00           H  
+HETATM  913  O   HOH A 305      30.520   9.930  12.039  1.00  0.00           O  
+HETATM  914  H1  HOH A 305      31.203   9.789  11.383  1.00  0.00           H  
+HETATM  915  H2  HOH A 305      29.846   9.286  11.829  1.00  0.00           H  
+HETATM  916  O   HOH A 306      22.699  42.527  44.985  1.00  0.00           O  
+HETATM  917  H1  HOH A 306      22.988  42.219  45.844  1.00  0.00           H  
+HETATM  918  H2  HOH A 306      22.431  41.736  44.522  1.00  0.00           H  
+HETATM  919  O   HOH A 307      48.081  32.348  35.129  1.00  0.00           O  
+HETATM  920  H1  HOH A 307      48.933  32.364  34.693  1.00  0.00           H  
+HETATM  921  H2  HOH A 307      48.016  31.470  35.500  1.00  0.00           H  
+HETATM  922  O   HOH A 308      28.611   1.440  27.509  1.00  0.00           O  
+HETATM  923  H1  HOH A 308      27.986   1.903  28.066  1.00  0.00           H  
+HETATM  924  H2  HOH A 308      28.571   0.532  27.803  1.00  0.00           H  
+HETATM  925  O   HOH A 309       7.546  45.010  37.108  1.00  0.00           O  
+HETATM  926  H1  HOH A 309       8.107  45.412  36.445  1.00  0.00           H  
+HETATM  927  H2  HOH A 309       7.467  44.097  36.838  1.00  0.00           H  
+HETATM  928  O   HOH A 310      19.541  32.042  32.548  1.00  0.00           O  
+HETATM  929  H1  HOH A 310      19.074  31.322  32.973  1.00  0.00           H  
+HETATM  930  H2  HOH A 310      19.128  32.833  32.890  1.00  0.00           H  
+HETATM  931  O   HOH A 311      39.619  31.836  24.409  1.00  0.00           O  
+HETATM  932  H1  HOH A 311      39.333  30.997  24.768  1.00  0.00           H  
+HETATM  933  H2  HOH A 311      39.120  32.490  24.895  1.00  0.00           H  
+HETATM  934  O   HOH A 312      38.255  11.232  33.445  1.00  0.00           O  
+HETATM  935  H1  HOH A 312      38.356  11.831  34.185  1.00  0.00           H  
+HETATM  936  H2  HOH A 312      38.732  11.649  32.730  1.00  0.00           H  
+HETATM  937  O   HOH A 313      10.471  27.401  48.183  1.00  0.00           O  
+HETATM  938  H1  HOH A 313      10.850  26.524  48.112  1.00  0.00           H  
+HETATM  939  H2  HOH A 313       9.535  27.271  48.045  1.00  0.00           H  
+HETATM  940  O   HOH A 314       7.668  41.618  41.125  1.00  0.00           O  
+HETATM  941  H1  HOH A 314       7.291  41.870  41.968  1.00  0.00           H  
+HETATM  942  H2  HOH A 314       7.838  40.681  41.206  1.00  0.00           H  
+HETATM  943  O   HOH A 315      42.701  25.751  36.547  1.00  0.00           O  
+HETATM  944  H1  HOH A 315      42.936  24.824  36.503  1.00  0.00           H  
+HETATM  945  H2  HOH A 315      41.826  25.760  36.932  1.00  0.00           H  
+HETATM  946  O   HOH A 316      39.267   2.564   8.046  1.00  0.00           O  
+HETATM  947  H1  HOH A 316      38.819   1.811   7.659  1.00  0.00           H  
+HETATM  948  H2  HOH A 316      39.026   3.301   7.489  1.00  0.00           H  
+HETATM  949  O   HOH A 317       5.389  22.208  32.072  1.00  0.00           O  
+HETATM  950  H1  HOH A 317       5.311  22.998  32.607  1.00  0.00           H  
+HETATM  951  H2  HOH A 317       5.177  21.492  32.668  1.00  0.00           H  
+HETATM  952  O   HOH A 318      36.651  16.083  36.303  1.00  0.00           O  
+HETATM  953  H1  HOH A 318      36.469  15.227  36.691  1.00  0.00           H  
+HETATM  954  H2  HOH A 318      36.976  16.612  37.029  1.00  0.00           H  
+HETATM  955  O   HOH A 319       7.897  33.772   1.751  1.00  0.00           O  
+HETATM  956  H1  HOH A 319       7.870  34.616   2.202  1.00  0.00           H  
+HETATM  957  H2  HOH A 319       7.074  33.347   1.982  1.00  0.00           H  
+HETATM  958  O   HOH A 320      36.946   9.379   7.835  1.00  0.00           O  
+HETATM  959  H1  HOH A 320      36.169   9.606   8.345  1.00  0.00           H  
+HETATM  960  H2  HOH A 320      36.799   8.476   7.559  1.00  0.00           H  
+HETATM  961  O   HOH A 321       2.986  46.459  24.133  1.00  0.00           O  
+HETATM  962  H1  HOH A 321       2.777  45.746  24.737  1.00  0.00           H  
+HETATM  963  H2  HOH A 321       3.838  46.779  24.422  1.00  0.00           H  
+HETATM  964  O   HOH A 322      39.305   7.930  48.041  1.00  0.00           O  
+HETATM  965  H1  HOH A 322      38.557   8.203  47.510  1.00  0.00           H  
+HETATM  966  H2  HOH A 322      39.083   7.050  48.338  1.00  0.00           H  
+HETATM  967  O   HOH A 323      42.354   7.751   4.170  1.00  0.00           O  
+HETATM  968  H1  HOH A 323      43.214   8.172   4.164  1.00  0.00           H  
+HETATM  969  H2  HOH A 323      42.354   7.190   3.397  1.00  0.00           H  
+HETATM  970  O   HOH A 324      26.287  43.225   6.433  1.00  0.00           O  
+HETATM  971  H1  HOH A 324      27.095  43.415   6.910  1.00  0.00           H  
+HETATM  972  H2  HOH A 324      26.560  42.665   5.708  1.00  0.00           H  
+HETATM  973  O   HOH A 325      15.328  47.074  31.602  1.00  0.00           O  
+HETATM  974  H1  HOH A 325      15.541  47.955  31.295  1.00  0.00           H  
+HETATM  975  H2  HOH A 325      15.630  46.495  30.905  1.00  0.00           H  
+HETATM  976  O   HOH A 326      24.931   2.659  47.471  1.00  0.00           O  
+HETATM  977  H1  HOH A 326      24.364   3.280  47.927  1.00  0.00           H  
+HETATM  978  H2  HOH A 326      24.340   1.977  47.157  1.00  0.00           H  
+HETATM  979  O   HOH A 327      10.336  15.342   3.498  1.00  0.00           O  
+HETATM  980  H1  HOH A 327      11.191  15.741   3.338  1.00  0.00           H  
+HETATM  981  H2  HOH A 327      10.245  14.681   2.814  1.00  0.00           H  
+HETATM  982  O   HOH A 328      11.882  45.498   6.294  1.00  0.00           O  
+HETATM  983  H1  HOH A 328      11.310  46.266   6.298  1.00  0.00           H  
+HETATM  984  H2  HOH A 328      11.702  45.059   7.123  1.00  0.00           H  
+HETATM  985  O   HOH A 329      29.713  10.436  42.632  1.00  0.00           O  
+HETATM  986  H1  HOH A 329      30.480  10.321  42.070  1.00  0.00           H  
+HETATM  987  H2  HOH A 329      29.208  11.131  42.212  1.00  0.00           H  
+HETATM  988  O   HOH A 330      27.176   9.045  22.066  1.00  0.00           O  
+HETATM  989  H1  HOH A 330      27.934   8.653  22.500  1.00  0.00           H  
+HETATM  990  H2  HOH A 330      27.545   9.547  21.342  1.00  0.00           H  
+HETATM  991  O   HOH A 331      25.076  28.528  16.864  1.00  0.00           O  
+HETATM  992  H1  HOH A 331      24.589  28.282  17.650  1.00  0.00           H  
+HETATM  993  H2  HOH A 331      24.445  29.006  16.328  1.00  0.00           H  
+HETATM  994  O   HOH A 332      22.907  31.426  46.201  1.00  0.00           O  
+HETATM  995  H1  HOH A 332      23.691  31.366  45.655  1.00  0.00           H  
+HETATM  996  H2  HOH A 332      23.146  32.032  46.901  1.00  0.00           H  
+HETATM  997  O   HOH A 333      35.961  46.003  29.228  1.00  0.00           O  
+HETATM  998  H1  HOH A 333      35.362  46.690  29.523  1.00  0.00           H  
+HETATM  999  H2  HOH A 333      36.118  45.470  30.004  1.00  0.00           H  
+HETATM 1000  O   HOH A 334      38.379   7.679   4.789  1.00  0.00           O  
+HETATM 1001  H1  HOH A 334      38.771   6.809   4.870  1.00  0.00           H  
+HETATM 1002  H2  HOH A 334      39.124   8.277   4.759  1.00  0.00           H  
+HETATM 1003  O   HOH A 335       8.890  35.182  23.922  1.00  0.00           O  
+HETATM 1004  H1  HOH A 335       8.913  35.691  23.112  1.00  0.00           H  
+HETATM 1005  H2  HOH A 335       8.900  34.271  23.635  1.00  0.00           H  
+HETATM 1006  O   HOH A 336      11.795   5.979  45.336  1.00  0.00           O  
+HETATM 1007  H1  HOH A 336      10.852   5.817  45.338  1.00  0.00           H  
+HETATM 1008  H2  HOH A 336      12.189   5.114  45.237  1.00  0.00           H  
+HETATM 1009  O   HOH A 337      35.623  28.253  10.213  1.00  0.00           O  
+HETATM 1010  H1  HOH A 337      36.228  27.527  10.053  1.00  0.00           H  
+HETATM 1011  H2  HOH A 337      35.913  28.630  11.041  1.00  0.00           H  
+HETATM 1012  O   HOH A 338      41.832  19.551  14.998  1.00  0.00           O  
+HETATM 1013  H1  HOH A 338      41.067  19.135  15.395  1.00  0.00           H  
+HETATM 1014  H2  HOH A 338      42.130  18.928  14.337  1.00  0.00           H  
+HETATM 1015  O   HOH A 339      45.521  18.542  42.449  1.00  0.00           O  
+HETATM 1016  H1  HOH A 339      45.232  19.116  41.739  1.00  0.00           H  
+HETATM 1017  H2  HOH A 339      46.454  18.726  42.543  1.00  0.00           H  
+HETATM 1018  O   HOH A 340      22.741  27.510  49.197  1.00  0.00           O  
+HETATM 1019  H1  HOH A 340      22.427  27.643  48.303  1.00  0.00           H  
+HETATM 1020  H2  HOH A 340      23.658  27.779  49.174  1.00  0.00           H  
+HETATM 1021  O   HOH A 341      20.249  43.463  45.461  1.00  0.00           O  
+HETATM 1022  H1  HOH A 341      20.704  44.025  44.833  1.00  0.00           H  
+HETATM 1023  H2  HOH A 341      20.368  42.577  45.122  1.00  0.00           H  
+HETATM 1024  O   HOH A 342      21.419  10.306  21.366  1.00  0.00           O  
+HETATM 1025  H1  HOH A 342      20.739  10.729  20.840  1.00  0.00           H  
+HETATM 1026  H2  HOH A 342      22.137  10.154  20.755  1.00  0.00           H  
+HETATM 1027  O   HOH A 343       2.402  15.944  30.409  1.00  0.00           O  
+HETATM 1028  H1  HOH A 343       1.648  16.316  30.866  1.00  0.00           H  
+HETATM 1029  H2  HOH A 343       2.825  16.692  29.991  1.00  0.00           H  
+HETATM 1030  O   HOH A 344      37.478  36.340  44.707  1.00  0.00           O  
+HETATM 1031  H1  HOH A 344      38.011  36.060  43.962  1.00  0.00           H  
+HETATM 1032  H2  HOH A 344      37.832  35.858  45.452  1.00  0.00           H  
+HETATM 1033  O   HOH A 345      35.994  31.792  34.554  1.00  0.00           O  
+HETATM 1034  H1  HOH A 345      35.800  31.226  33.807  1.00  0.00           H  
+HETATM 1035  H2  HOH A 345      35.460  31.443  35.266  1.00  0.00           H  
+HETATM 1036  O   HOH A 346      42.950  29.794  20.490  1.00  0.00           O  
+HETATM 1037  H1  HOH A 346      42.024  29.557  20.444  1.00  0.00           H  
+HETATM 1038  H2  HOH A 346      43.036  30.277  21.310  1.00  0.00           H  
+HETATM 1039  O   HOH A 347      44.292  36.026  25.722  1.00  0.00           O  
+HETATM 1040  H1  HOH A 347      44.261  35.997  26.678  1.00  0.00           H  
+HETATM 1041  H2  HOH A 347      43.482  35.603  25.441  1.00  0.00           H  
+HETATM 1042  O   HOH A 348      12.208  10.992   7.252  1.00  0.00           O  
+HETATM 1043  H1  HOH A 348      11.422  11.003   6.706  1.00  0.00           H  
+HETATM 1044  H2  HOH A 348      12.728  11.731   6.942  1.00  0.00           H  
+HETATM 1045  O   HOH A 349       3.273  38.819   4.165  1.00  0.00           O  
+HETATM 1046  H1  HOH A 349       4.078  38.415   4.490  1.00  0.00           H  
+HETATM 1047  H2  HOH A 349       2.904  38.175   3.564  1.00  0.00           H  
+HETATM 1048  O   HOH A 350      15.404  31.284   4.728  1.00  0.00           O  
+HETATM 1049  H1  HOH A 350      15.117  30.370   4.726  1.00  0.00           H  
+HETATM 1050  H2  HOH A 350      15.729  31.437   3.843  1.00  0.00           H  
+HETATM 1051  O   HOH A 351      46.521  46.144  40.751  1.00  0.00           O  
+HETATM 1052  H1  HOH A 351      47.311  46.524  41.136  1.00  0.00           H  
+HETATM 1053  H2  HOH A 351      45.801  46.629  41.149  1.00  0.00           H  
+HETATM 1054  O   HOH A 352      30.604  13.371  39.391  1.00  0.00           O  
+HETATM 1055  H1  HOH A 352      30.389  13.566  40.303  1.00  0.00           H  
+HETATM 1056  H2  HOH A 352      30.439  12.434  39.298  1.00  0.00           H  
+HETATM 1057  O   HOH A 353      31.239  28.586  45.468  1.00  0.00           O  
+HETATM 1058  H1  HOH A 353      30.348  28.410  45.769  1.00  0.00           H  
+HETATM 1059  H2  HOH A 353      31.413  29.485  45.741  1.00  0.00           H  
+HETATM 1060  O   HOH A 354      42.029  44.888  14.794  1.00  0.00           O  
+HETATM 1061  H1  HOH A 354      42.047  45.419  15.590  1.00  0.00           H  
+HETATM 1062  H2  HOH A 354      41.525  44.113  15.031  1.00  0.00           H  
+HETATM 1063  O   HOH A 355      27.127  40.644  45.232  1.00  0.00           O  
+HETATM 1064  H1  HOH A 355      26.422  40.188  45.693  1.00  0.00           H  
+HETATM 1065  H2  HOH A 355      26.961  40.471  44.307  1.00  0.00           H  
+HETATM 1066  O   HOH A 356      19.759  20.208  44.779  1.00  0.00           O  
+HETATM 1067  H1  HOH A 356      19.731  20.923  44.143  1.00  0.00           H  
+HETATM 1068  H2  HOH A 356      20.403  19.597  44.428  1.00  0.00           H  
+HETATM 1069  O   HOH A 357      14.098   7.092  18.711  1.00  0.00           O  
+HETATM 1070  H1  HOH A 357      13.617   7.837  18.350  1.00  0.00           H  
+HETATM 1071  H2  HOH A 357      14.857   6.995  18.139  1.00  0.00           H  
+HETATM 1072  O   HOH A 358       1.016  22.030   0.789  1.00  0.00           O  
+HETATM 1073  H1  HOH A 358       0.338  21.772   1.413  1.00  0.00           H  
+HETATM 1074  H2  HOH A 358       1.832  21.719   1.177  1.00  0.00           H  
+HETATM 1075  O   HOH A 359      16.962  16.946  41.876  1.00  0.00           O  
+HETATM 1076  H1  HOH A 359      16.812  17.346  42.732  1.00  0.00           H  
+HETATM 1077  H2  HOH A 359      16.349  17.389  41.292  1.00  0.00           H  
+HETATM 1078  O   HOH A 360      34.392   3.346  15.906  1.00  0.00           O  
+HETATM 1079  H1  HOH A 360      34.613   2.923  15.076  1.00  0.00           H  
+HETATM 1080  H2  HOH A 360      33.455   3.522  15.846  1.00  0.00           H  
+HETATM 1081  O   HOH A 361      29.713  22.219  28.174  1.00  0.00           O  
+HETATM 1082  H1  HOH A 361      29.819  22.368  29.113  1.00  0.00           H  
+HETATM 1083  H2  HOH A 361      30.591  22.005  27.863  1.00  0.00           H  
+HETATM 1084  O   HOH A 362      42.481  26.216  41.839  1.00  0.00           O  
+HETATM 1085  H1  HOH A 362      42.528  25.539  41.165  1.00  0.00           H  
+HETATM 1086  H2  HOH A 362      43.240  26.772  41.676  1.00  0.00           H  
+HETATM 1087  O   HOH A 363      16.391   1.161   7.720  1.00  0.00           O  
+HETATM 1088  H1  HOH A 363      15.724   1.314   8.389  1.00  0.00           H  
+HETATM 1089  H2  HOH A 363      16.939   0.465   8.079  1.00  0.00           H  
+HETATM 1090  O   HOH A 364      35.272  18.709  41.500  1.00  0.00           O  
+HETATM 1091  H1  HOH A 364      35.281  18.210  40.684  1.00  0.00           H  
+HETATM 1092  H2  HOH A 364      34.377  19.036  41.574  1.00  0.00           H  
+HETATM 1093  O   HOH A 365      11.281  40.011   4.937  1.00  0.00           O  
+HETATM 1094  H1  HOH A 365      10.423  39.736   4.614  1.00  0.00           H  
+HETATM 1095  H2  HOH A 365      11.628  40.577   4.250  1.00  0.00           H  
+HETATM 1096  O   HOH A 366      15.862   7.036  27.479  1.00  0.00           O  
+HETATM 1097  H1  HOH A 366      14.918   6.887  27.544  1.00  0.00           H  
+HETATM 1098  H2  HOH A 366      16.162   7.085  28.385  1.00  0.00           H  
+HETATM 1099  O   HOH A 367      21.156  20.898  41.708  1.00  0.00           O  
+HETATM 1100  H1  HOH A 367      21.508  20.296  41.052  1.00  0.00           H  
+HETATM 1101  H2  HOH A 367      20.400  20.443  42.072  1.00  0.00           H  
+HETATM 1102  O   HOH A 368       6.694  26.775  28.485  1.00  0.00           O  
+HETATM 1103  H1  HOH A 368       6.082  27.073  29.158  1.00  0.00           H  
+HETATM 1104  H2  HOH A 368       7.001  25.926  28.796  1.00  0.00           H  
+HETATM 1105  O   HOH A 369       8.511  12.050  33.311  1.00  0.00           O  
+HETATM 1106  H1  HOH A 369       8.534  12.478  32.455  1.00  0.00           H  
+HETATM 1107  H2  HOH A 369       9.255  11.450  33.301  1.00  0.00           H  
+HETATM 1108  O   HOH A 370      44.466  31.420  36.550  1.00  0.00           O  
+HETATM 1109  H1  HOH A 370      43.889  30.907  37.116  1.00  0.00           H  
+HETATM 1110  H2  HOH A 370      45.324  31.366  36.966  1.00  0.00           H  
+HETATM 1111  O   HOH A 371      32.242  43.774  17.655  1.00  0.00           O  
+HETATM 1112  H1  HOH A 371      32.602  44.493  17.135  1.00  0.00           H  
+HETATM 1113  H2  HOH A 371      31.994  44.176  18.485  1.00  0.00           H  
+HETATM 1114  O   HOH A 372       9.697   9.895  40.272  1.00  0.00           O  
+HETATM 1115  H1  HOH A 372      10.205  10.406  40.902  1.00  0.00           H  
+HETATM 1116  H2  HOH A 372       9.225   9.257  40.804  1.00  0.00           H  
+HETATM 1117  O   HOH A 373       3.047  40.160   6.152  1.00  0.00           O  
+HETATM 1118  H1  HOH A 373       2.366  39.717   6.658  1.00  0.00           H  
+HETATM 1119  H2  HOH A 373       3.864  39.924   6.588  1.00  0.00           H  
+HETATM 1120  O   HOH A 374      21.380  20.488  37.974  1.00  0.00           O  
+HETATM 1121  H1  HOH A 374      22.267  20.803  37.798  1.00  0.00           H  
+HETATM 1122  H2  HOH A 374      21.468  19.944  38.754  1.00  0.00           H  
+HETATM 1123  O   HOH A 375       5.568  19.556   6.381  1.00  0.00           O  
+HETATM 1124  H1  HOH A 375       5.392  19.131   5.541  1.00  0.00           H  
+HETATM 1125  H2  HOH A 375       4.864  19.259   6.954  1.00  0.00           H  
+HETATM 1126  O   HOH A 376      41.623   1.526  22.627  1.00  0.00           O  
+HETATM 1127  H1  HOH A 376      42.304   1.797  23.243  1.00  0.00           H  
+HETATM 1128  H2  HOH A 376      40.817   1.897  22.979  1.00  0.00           H  
+HETATM 1129  O   HOH A 377      47.604  10.840  41.987  1.00  0.00           O  
+HETATM 1130  H1  HOH A 377      47.962  10.232  41.340  1.00  0.00           H  
+HETATM 1131  H2  HOH A 377      46.656  10.764  41.891  1.00  0.00           H  
+HETATM 1132  O   HOH A 378      15.395  23.610  10.410  1.00  0.00           O  
+HETATM 1133  H1  HOH A 378      15.488  24.261   9.714  1.00  0.00           H  
+HETATM 1134  H2  HOH A 378      14.538  23.215  10.259  1.00  0.00           H  
+HETATM 1135  O   HOH A 379      26.709  10.386  48.674  1.00  0.00           O  
+HETATM 1136  H1  HOH A 379      25.822  10.643  48.422  1.00  0.00           H  
+HETATM 1137  H2  HOH A 379      26.614  10.021  49.552  1.00  0.00           H  
+HETATM 1138  O   HOH A 380      41.528  31.120  38.785  1.00  0.00           O  
+HETATM 1139  H1  HOH A 380      41.358  30.545  38.040  1.00  0.00           H  
+HETATM 1140  H2  HOH A 380      42.322  30.770  39.185  1.00  0.00           H  
+HETATM 1141  O   HOH A 381      34.781  14.154  47.936  1.00  0.00           O  
+HETATM 1142  H1  HOH A 381      35.675  14.493  47.895  1.00  0.00           H  
+HETATM 1143  H2  HOH A 381      34.397  14.578  48.701  1.00  0.00           H  
+HETATM 1144  O   HOH A 382      20.049   7.606  37.012  1.00  0.00           O  
+HETATM 1145  H1  HOH A 382      20.324   6.821  37.486  1.00  0.00           H  
+HETATM 1146  H2  HOH A 382      20.836   7.907  36.563  1.00  0.00           H  
+HETATM 1147  O   HOH A 383      39.898   5.803  22.446  1.00  0.00           O  
+HETATM 1148  H1  HOH A 383      39.939   5.138  21.759  1.00  0.00           H  
+HETATM 1149  H2  HOH A 383      40.032   6.632  21.989  1.00  0.00           H  
+HETATM 1150  O   HOH A 384      14.548   1.529  22.861  1.00  0.00           O  
+HETATM 1151  H1  HOH A 384      14.651   1.399  21.919  1.00  0.00           H  
+HETATM 1152  H2  HOH A 384      14.437   0.649  23.216  1.00  0.00           H  
+HETATM 1153  O   HOH A 385      32.834  27.195   6.141  1.00  0.00           O  
+HETATM 1154  H1  HOH A 385      32.026  27.244   6.652  1.00  0.00           H  
+HETATM 1155  H2  HOH A 385      32.542  27.100   5.236  1.00  0.00           H  
+HETATM 1156  O   HOH A 386      32.644  19.748  36.820  1.00  0.00           O  
+HETATM 1157  H1  HOH A 386      33.165  19.436  37.560  1.00  0.00           H  
+HETATM 1158  H2  HOH A 386      31.828  20.056  37.211  1.00  0.00           H  
+HETATM 1159  O   HOH A 387      45.633  27.292  35.369  1.00  0.00           O  
+HETATM 1160  H1  HOH A 387      46.415  27.271  35.921  1.00  0.00           H  
+HETATM 1161  H2  HOH A 387      45.023  27.861  35.835  1.00  0.00           H  
+HETATM 1162  O   HOH A 388      21.952  11.312  49.083  1.00  0.00           O  
+HETATM 1163  H1  HOH A 388      22.699  10.772  49.344  1.00  0.00           H  
+HETATM 1164  H2  HOH A 388      21.547  11.577  49.906  1.00  0.00           H  
+HETATM 1165  O   HOH A 389       7.951   8.438   6.246  1.00  0.00           O  
+HETATM 1166  H1  HOH A 389       8.426   9.064   6.793  1.00  0.00           H  
+HETATM 1167  H2  HOH A 389       7.028   8.631   6.404  1.00  0.00           H  
+HETATM 1168  O   HOH A 390       0.708  49.805   8.993  1.00  0.00           O  
+HETATM 1169  H1  HOH A 390       0.167  49.941   9.771  1.00  0.00           H  
+HETATM 1170  H2  HOH A 390       1.355  49.154   9.259  1.00  0.00           H  
+HETATM 1171  O   HOH A 391      43.692  17.357   6.955  1.00  0.00           O  
+HETATM 1172  H1  HOH A 391      43.360  16.785   7.647  1.00  0.00           H  
+HETATM 1173  H2  HOH A 391      43.359  18.225   7.178  1.00  0.00           H  
+HETATM 1174  O   HOH A 392       5.320   2.407  42.237  1.00  0.00           O  
+HETATM 1175  H1  HOH A 392       4.861   2.599  43.055  1.00  0.00           H  
+HETATM 1176  H2  HOH A 392       6.247   2.446  42.465  1.00  0.00           H  
+HETATM 1177  O   HOH A 393      34.082  11.187  12.480  1.00  0.00           O  
+HETATM 1178  H1  HOH A 393      33.747  11.783  13.150  1.00  0.00           H  
+HETATM 1179  H2  HOH A 393      33.892  10.313  12.817  1.00  0.00           H  
+HETATM 1180  O   HOH A 394      37.721   0.797  36.590  1.00  0.00           O  
+HETATM 1181  H1  HOH A 394      38.463   0.689  35.994  1.00  0.00           H  
+HETATM 1182  H2  HOH A 394      37.163   0.040  36.421  1.00  0.00           H  
+HETATM 1183  O   HOH A 395       4.154  43.336   3.063  1.00  0.00           O  
+HETATM 1184  H1  HOH A 395       4.059  42.673   2.379  1.00  0.00           H  
+HETATM 1185  H2  HOH A 395       3.577  44.047   2.792  1.00  0.00           H  
+HETATM 1186  O   HOH A 396      28.037  32.725  44.787  1.00  0.00           O  
+HETATM 1187  H1  HOH A 396      27.667  32.485  45.637  1.00  0.00           H  
+HETATM 1188  H2  HOH A 396      27.441  33.388  44.443  1.00  0.00           H  
+HETATM 1189  O   HOH A 397       4.134  33.571  41.198  1.00  0.00           O  
+HETATM 1190  H1  HOH A 397       3.951  33.884  42.084  1.00  0.00           H  
+HETATM 1191  H2  HOH A 397       3.273  33.432  40.808  1.00  0.00           H  
+HETATM 1192  O   HOH A 398       4.473  11.037   3.766  1.00  0.00           O  
+HETATM 1193  H1  HOH A 398       4.581  11.108   4.715  1.00  0.00           H  
+HETATM 1194  H2  HOH A 398       4.800  10.165   3.551  1.00  0.00           H  
+HETATM 1195  O   HOH A 399      26.641   9.590  14.746  1.00  0.00           O  
+HETATM 1196  H1  HOH A 399      26.826  10.246  15.418  1.00  0.00           H  
+HETATM 1197  H2  HOH A 399      25.811   9.198  15.013  1.00  0.00           H  
+HETATM 1198  O   HOH A 400      29.377   1.097  13.778  1.00  0.00           O  
+HETATM 1199  H1  HOH A 400      30.291   1.223  13.522  1.00  0.00           H  
+HETATM 1200  H2  HOH A 400      29.395   1.068  14.733  1.00  0.00           H  
+HETATM 1201  O   HOH A 401       0.865  28.865  21.101  1.00  0.00           O  
+HETATM 1202  H1  HOH A 401       1.157  28.618  20.223  1.00  0.00           H  
+HETATM 1203  H2  HOH A 401       0.008  28.452  21.196  1.00  0.00           H  
+HETATM 1204  O   HOH A 402      49.681  10.041   0.155  1.00  0.00           O  
+HETATM 1205  H1  HOH A 402      49.978  10.893   0.476  1.00  0.00           H  
+HETATM 1206  H2  HOH A 402      49.988   9.417   0.810  1.00  0.00           H  
+HETATM 1207  O   HOH A 403       7.167  18.402   7.399  1.00  0.00           O  
+HETATM 1208  H1  HOH A 403       7.746  17.874   6.848  1.00  0.00           H  
+HETATM 1209  H2  HOH A 403       6.713  17.767   7.950  1.00  0.00           H  
+HETATM 1210  O   HOH A 404      38.182  14.723  35.098  1.00  0.00           O  
+HETATM 1211  H1  HOH A 404      37.645  15.221  34.481  1.00  0.00           H  
+HETATM 1212  H2  HOH A 404      39.073  14.803  34.763  1.00  0.00           H  
+HETATM 1213  O   HOH A 405       6.049  23.764  30.633  1.00  0.00           O  
+HETATM 1214  H1  HOH A 405       6.459  23.545  29.796  1.00  0.00           H  
+HETATM 1215  H2  HOH A 405       5.389  24.419  30.414  1.00  0.00           H  
+HETATM 1216  O   HOH A 406      49.439  35.728  26.656  1.00  0.00           O  
+HETATM 1217  H1  HOH A 406      48.623  35.967  27.096  1.00  0.00           H  
+HETATM 1218  H2  HOH A 406      49.557  34.800  26.853  1.00  0.00           H  
+HETATM 1219  O   HOH A 407      30.139  19.937  22.581  1.00  0.00           O  
+HETATM 1220  H1  HOH A 407      31.009  19.967  22.980  1.00  0.00           H  
+HETATM 1221  H2  HOH A 407      29.878  20.853  22.501  1.00  0.00           H  
+HETATM 1222  O   HOH A 408      34.622   1.037  45.961  1.00  0.00           O  
+HETATM 1223  H1  HOH A 408      34.118   1.451  45.260  1.00  0.00           H  
+HETATM 1224  H2  HOH A 408      35.452   1.510  45.973  1.00  0.00           H  
+HETATM 1225  O   HOH A 409      22.426   2.852  26.734  1.00  0.00           O  
+HETATM 1226  H1  HOH A 409      21.907   3.011  25.945  1.00  0.00           H  
+HETATM 1227  H2  HOH A 409      23.321   3.069  26.481  1.00  0.00           H  
+HETATM 1228  O   HOH A 410      48.907   1.615   6.596  1.00  0.00           O  
+HETATM 1229  H1  HOH A 410      47.988   1.858   6.481  1.00  0.00           H  
+HETATM 1230  H2  HOH A 410      49.144   1.174   5.782  1.00  0.00           H  
+HETATM 1231  O   HOH A 411      28.491   6.421  21.953  1.00  0.00           O  
+HETATM 1232  H1  HOH A 411      29.126   6.954  21.475  1.00  0.00           H  
+HETATM 1233  H2  HOH A 411      28.969   6.103  22.717  1.00  0.00           H  
+HETATM 1234  O   HOH A 412      37.650  29.237  24.398  1.00  0.00           O  
+HETATM 1235  H1  HOH A 412      37.392  29.751  23.633  1.00  0.00           H  
+HETATM 1236  H2  HOH A 412      36.966  29.404  25.043  1.00  0.00           H  
+HETATM 1237  O   HOH A 413      21.676  24.183   9.455  1.00  0.00           O  
+HETATM 1238  H1  HOH A 413      21.985  25.042   9.165  1.00  0.00           H  
+HETATM 1239  H2  HOH A 413      21.901  23.591   8.739  1.00  0.00           H  
+HETATM 1240  O   HOH A 414       9.909  41.396  14.845  1.00  0.00           O  
+HETATM 1241  H1  HOH A 414       9.393  41.283  14.046  1.00  0.00           H  
+HETATM 1242  H2  HOH A 414       9.945  42.341  14.977  1.00  0.00           H  
+HETATM 1243  O   HOH A 415      25.375  33.094  45.314  1.00  0.00           O  
+HETATM 1244  H1  HOH A 415      24.943  33.004  44.465  1.00  0.00           H  
+HETATM 1245  H2  HOH A 415      25.427  34.036  45.461  1.00  0.00           H  
+HETATM 1246  O   HOH A 416      36.467  12.408  47.503  1.00  0.00           O  
+HETATM 1247  H1  HOH A 416      36.119  11.605  47.890  1.00  0.00           H  
+HETATM 1248  H2  HOH A 416      36.328  12.303  46.563  1.00  0.00           H  
+HETATM 1249  O   HOH A 417       2.777  20.956  34.398  1.00  0.00           O  
+HETATM 1250  H1  HOH A 417       3.309  21.630  33.976  1.00  0.00           H  
+HETATM 1251  H2  HOH A 417       2.347  21.405  35.123  1.00  0.00           H  
+HETATM 1252  O   HOH A 418      18.044  11.418   8.355  1.00  0.00           O  
+HETATM 1253  H1  HOH A 418      17.738  11.419   7.447  1.00  0.00           H  
+HETATM 1254  H2  HOH A 418      18.895  10.985   8.322  1.00  0.00           H  
+HETATM 1255  O   HOH A 419      23.820   7.700  12.839  1.00  0.00           O  
+HETATM 1256  H1  HOH A 419      22.939   7.416  13.083  1.00  0.00           H  
+HETATM 1257  H2  HOH A 419      24.195   8.048  13.646  1.00  0.00           H  
+HETATM 1258  O   HOH A 420      32.094  44.104  46.364  1.00  0.00           O  
+HETATM 1259  H1  HOH A 420      32.304  44.599  47.156  1.00  0.00           H  
+HETATM 1260  H2  HOH A 420      31.207  43.781  46.508  1.00  0.00           H  
+HETATM 1261  O   HOH A 421      37.792   7.072   0.865  1.00  0.00           O  
+HETATM 1262  H1  HOH A 421      38.616   7.200   0.394  1.00  0.00           H  
+HETATM 1263  H2  HOH A 421      37.442   6.252   0.521  1.00  0.00           H  
+HETATM 1264  O   HOH A 422      26.776  38.527  38.523  1.00  0.00           O  
+HETATM 1265  H1  HOH A 422      26.216  39.082  37.979  1.00  0.00           H  
+HETATM 1266  H2  HOH A 422      27.648  38.620  38.145  1.00  0.00           H  
+HETATM 1267  O   HOH A 423       7.105   1.238  38.971  1.00  0.00           O  
+HETATM 1268  H1  HOH A 423       6.443   1.893  38.752  1.00  0.00           H  
+HETATM 1269  H2  HOH A 423       6.873   0.474  38.446  1.00  0.00           H  
+HETATM 1270  O   HOH A 424      42.793  17.860  40.315  1.00  0.00           O  
+HETATM 1271  H1  HOH A 424      43.312  18.382  40.927  1.00  0.00           H  
+HETATM 1272  H2  HOH A 424      41.909  17.872  40.678  1.00  0.00           H  
+HETATM 1273  O   HOH A 425      37.140   7.710  40.839  1.00  0.00           O  
+HETATM 1274  H1  HOH A 425      37.799   8.345  40.559  1.00  0.00           H  
+HETATM 1275  H2  HOH A 425      37.347   7.536  41.756  1.00  0.00           H  
+HETATM 1276  O   HOH A 426       1.389  11.119  46.678  1.00  0.00           O  
+HETATM 1277  H1  HOH A 426       2.216  11.528  46.421  1.00  0.00           H  
+HETATM 1278  H2  HOH A 426       1.154  10.565  45.936  1.00  0.00           H  
+HETATM 1279  O   HOH A 427       2.955  26.475  11.324  1.00  0.00           O  
+HETATM 1280  H1  HOH A 427       3.275  26.080  10.512  1.00  0.00           H  
+HETATM 1281  H2  HOH A 427       3.586  26.205  11.989  1.00  0.00           H  
+HETATM 1282  O   HOH A 428      46.081  42.777   6.507  1.00  0.00           O  
+HETATM 1283  H1  HOH A 428      45.489  42.708   5.758  1.00  0.00           H  
+HETATM 1284  H2  HOH A 428      45.562  43.202   7.187  1.00  0.00           H  
+HETATM 1285  O   HOH A 429      25.597  21.744   2.830  1.00  0.00           O  
+HETATM 1286  H1  HOH A 429      25.313  21.463   3.700  1.00  0.00           H  
+HETATM 1287  H2  HOH A 429      26.466  22.117   2.968  1.00  0.00           H  
+HETATM 1288  O   HOH A 430      23.734  13.642  37.415  1.00  0.00           O  
+HETATM 1289  H1  HOH A 430      23.873  13.599  38.361  1.00  0.00           H  
+HETATM 1290  H2  HOH A 430      24.604  13.788  37.049  1.00  0.00           H  
+HETATM 1291  O   HOH A 431       9.066  32.045   4.261  1.00  0.00           O  
+HETATM 1292  H1  HOH A 431       8.734  32.765   4.797  1.00  0.00           H  
+HETATM 1293  H2  HOH A 431       8.535  32.069   3.467  1.00  0.00           H  
+HETATM 1294  O   HOH A 432      37.143   5.609  23.264  1.00  0.00           O  
+HETATM 1295  H1  HOH A 432      37.213   5.201  22.401  1.00  0.00           H  
+HETATM 1296  H2  HOH A 432      37.067   4.876  23.872  1.00  0.00           H  
+HETATM 1297  O   HOH A 433      33.589  34.991  21.106  1.00  0.00           O  
+HETATM 1298  H1  HOH A 433      33.084  34.827  21.902  1.00  0.00           H  
+HETATM 1299  H2  HOH A 433      34.253  34.304  21.095  1.00  0.00           H  
+HETATM 1300  O   HOH A 434       6.524  48.156  13.237  1.00  0.00           O  
+HETATM 1301  H1  HOH A 434       6.347  48.989  12.800  1.00  0.00           H  
+HETATM 1302  H2  HOH A 434       7.284  48.329  13.790  1.00  0.00           H  
+HETATM 1303  O   HOH A 435      48.983  34.572  42.208  1.00  0.00           O  
+HETATM 1304  H1  HOH A 435      48.106  34.455  41.841  1.00  0.00           H  
+HETATM 1305  H2  HOH A 435      48.939  34.166  43.072  1.00  0.00           H  
+HETATM 1306  O   HOH A 436      39.666  25.951  42.669  1.00  0.00           O  
+HETATM 1307  H1  HOH A 436      38.840  26.401  42.491  1.00  0.00           H  
+HETATM 1308  H2  HOH A 436      40.208  26.128  41.902  1.00  0.00           H  
+HETATM 1309  O   HOH A 437       6.177  34.201  48.799  1.00  0.00           O  
+HETATM 1310  H1  HOH A 437       5.582  34.593  48.160  1.00  0.00           H  
+HETATM 1311  H2  HOH A 437       7.016  34.630  48.643  1.00  0.00           H  
+HETATM 1312  O   HOH A 438      30.861  26.831  19.978  1.00  0.00           O  
+HETATM 1313  H1  HOH A 438      31.187  26.154  19.385  1.00  0.00           H  
+HETATM 1314  H2  HOH A 438      29.912  26.813  19.867  1.00  0.00           H  
+HETATM 1315  O   HOH A 439      43.541  22.772  33.716  1.00  0.00           O  
+HETATM 1316  H1  HOH A 439      42.778  23.341  33.822  1.00  0.00           H  
+HETATM 1317  H2  HOH A 439      43.334  21.992  34.227  1.00  0.00           H  
+HETATM 1318  O   HOH A 440      33.318  15.176  42.636  1.00  0.00           O  
+HETATM 1319  H1  HOH A 440      34.072  14.595  42.537  1.00  0.00           H  
+HETATM 1320  H2  HOH A 440      32.869  15.135  41.794  1.00  0.00           H  
+HETATM 1321  O   HOH A 441      10.458  48.320   2.173  1.00  0.00           O  
+HETATM 1322  H1  HOH A 441       9.650  47.808   2.144  1.00  0.00           H  
+HETATM 1323  H2  HOH A 441      10.252  49.065   2.735  1.00  0.00           H  
+HETATM 1324  O   HOH A 442      10.861  38.472  14.912  1.00  0.00           O  
+HETATM 1325  H1  HOH A 442      11.506  38.336  14.218  1.00  0.00           H  
+HETATM 1326  H2  HOH A 442      10.111  37.939  14.654  1.00  0.00           H  
+HETATM 1327  O   HOH A 443       5.232  31.138  48.330  1.00  0.00           O  
+HETATM 1328  H1  HOH A 443       5.559  31.028  47.437  1.00  0.00           H  
+HETATM 1329  H2  HOH A 443       5.846  30.649  48.875  1.00  0.00           H  
+HETATM 1330  O   HOH A 444      19.833  42.686  38.232  1.00  0.00           O  
+HETATM 1331  H1  HOH A 444      19.703  43.430  38.820  1.00  0.00           H  
+HETATM 1332  H2  HOH A 444      19.334  41.974  38.630  1.00  0.00           H  
+HETATM 1333  O   HOH A 445      15.179  41.690  46.677  1.00  0.00           O  
+HETATM 1334  H1  HOH A 445      15.342  42.307  45.963  1.00  0.00           H  
+HETATM 1335  H2  HOH A 445      14.576  41.047  46.308  1.00  0.00           H  
+HETATM 1336  O   HOH A 446      40.714  25.294  30.915  1.00  0.00           O  
+HETATM 1337  H1  HOH A 446      41.370  24.855  30.373  1.00  0.00           H  
+HETATM 1338  H2  HOH A 446      40.902  26.226  30.815  1.00  0.00           H  
+HETATM 1339  O   HOH A 447      18.569  25.722  26.988  1.00  0.00           O  
+HETATM 1340  H1  HOH A 447      19.158  24.969  27.034  1.00  0.00           H  
+HETATM 1341  H2  HOH A 447      18.452  25.881  26.053  1.00  0.00           H  
+HETATM 1342  O   HOH A 448      43.175  14.613  16.264  1.00  0.00           O  
+HETATM 1343  H1  HOH A 448      43.431  15.394  16.755  1.00  0.00           H  
+HETATM 1344  H2  HOH A 448      43.630  14.692  15.428  1.00  0.00           H  
+HETATM 1345  O   HOH A 449      45.570  14.573  11.790  1.00  0.00           O  
+HETATM 1346  H1  HOH A 449      44.998  15.257  11.444  1.00  0.00           H  
+HETATM 1347  H2  HOH A 449      45.121  13.755  11.585  1.00  0.00           H  
+HETATM 1348  O   HOH A 450      24.943   3.463  28.892  1.00  0.00           O  
+HETATM 1349  H1  HOH A 450      24.906   2.557  29.198  1.00  0.00           H  
+HETATM 1350  H2  HOH A 450      25.442   3.925  29.563  1.00  0.00           H  
+HETATM 1351  O   HOH A 451      45.393  24.068  44.295  1.00  0.00           O  
+HETATM 1352  H1  HOH A 451      45.123  23.319  43.762  1.00  0.00           H  
+HETATM 1353  H2  HOH A 451      45.572  24.762  43.664  1.00  0.00           H  
+HETATM 1354  O   HOH A 452      42.067  47.174  12.223  1.00  0.00           O  
+HETATM 1355  H1  HOH A 452      42.611  46.535  11.761  1.00  0.00           H  
+HETATM 1356  H2  HOH A 452      42.620  47.949  12.302  1.00  0.00           H  
+HETATM 1357  O   HOH A 453      28.110  13.583  21.096  1.00  0.00           O  
+HETATM 1358  H1  HOH A 453      28.029  12.979  20.358  1.00  0.00           H  
+HETATM 1359  H2  HOH A 453      28.856  13.256  21.595  1.00  0.00           H  
+HETATM 1360  O   HOH A 454       3.600  15.127  47.181  1.00  0.00           O  
+HETATM 1361  H1  HOH A 454       3.440  14.648  47.995  1.00  0.00           H  
+HETATM 1362  H2  HOH A 454       4.416  15.600  47.335  1.00  0.00           H  
+HETATM 1363  O   HOH A 455       7.303  47.726  16.231  1.00  0.00           O  
+HETATM 1364  H1  HOH A 455       6.400  48.013  16.098  1.00  0.00           H  
+HETATM 1365  H2  HOH A 455       7.739  48.475  16.633  1.00  0.00           H  
+HETATM 1366  O   HOH A 456      20.535  48.278  45.797  1.00  0.00           O  
+HETATM 1367  H1  HOH A 456      20.203  49.176  45.821  1.00  0.00           H  
+HETATM 1368  H2  HOH A 456      20.490  48.028  44.876  1.00  0.00           H  
+HETATM 1369  O   HOH A 457      11.327  46.165  10.474  1.00  0.00           O  
+HETATM 1370  H1  HOH A 457      11.611  46.023  11.377  1.00  0.00           H  
+HETATM 1371  H2  HOH A 457      11.991  46.741  10.100  1.00  0.00           H  
+HETATM 1372  O   HOH A 458       8.074  40.274  19.515  1.00  0.00           O  
+HETATM 1373  H1  HOH A 458       7.608  39.440  19.447  1.00  0.00           H  
+HETATM 1374  H2  HOH A 458       8.116  40.452  20.453  1.00  0.00           H  
+HETATM 1375  O   HOH A 459      20.592  26.488  30.111  1.00  0.00           O  
+HETATM 1376  H1  HOH A 459      20.195  27.329  30.338  1.00  0.00           H  
+HETATM 1377  H2  HOH A 459      19.955  26.066  29.538  1.00  0.00           H  
+HETATM 1378  O   HOH A 460       7.357  10.997  34.868  1.00  0.00           O  
+HETATM 1379  H1  HOH A 460       6.524  11.319  35.211  1.00  0.00           H  
+HETATM 1380  H2  HOH A 460       7.480  10.149  35.290  1.00  0.00           H  
+HETATM 1381  O   HOH A 461      24.196  37.331   2.275  1.00  0.00           O  
+HETATM 1382  H1  HOH A 461      24.287  36.415   2.540  1.00  0.00           H  
+HETATM 1383  H2  HOH A 461      24.734  37.409   1.489  1.00  0.00           H  
+HETATM 1384  O   HOH A 462      12.198  32.956  21.617  1.00  0.00           O  
+HETATM 1385  H1  HOH A 462      12.545  32.077  21.468  1.00  0.00           H  
+HETATM 1386  H2  HOH A 462      11.956  33.271  20.748  1.00  0.00           H  
+HETATM 1387  O   HOH A 463       6.819  11.167  39.327  1.00  0.00           O  
+HETATM 1388  H1  HOH A 463       6.195  11.892  39.292  1.00  0.00           H  
+HETATM 1389  H2  HOH A 463       6.402  10.515  39.887  1.00  0.00           H  
+HETATM 1390  O   HOH A 464       1.800  36.337   2.966  1.00  0.00           O  
+HETATM 1391  H1  HOH A 464       0.867  36.143   2.869  1.00  0.00           H  
+HETATM 1392  H2  HOH A 464       2.191  36.060   2.139  1.00  0.00           H  
+HETATM 1393  O   HOH A 465      40.353   2.300  37.792  1.00  0.00           O  
+HETATM 1394  H1  HOH A 465      39.799   3.078  37.860  1.00  0.00           H  
+HETATM 1395  H2  HOH A 465      40.826   2.267  38.622  1.00  0.00           H  
+HETATM 1396  O   HOH A 466      10.399  46.720  37.359  1.00  0.00           O  
+HETATM 1397  H1  HOH A 466      10.648  47.066  38.217  1.00  0.00           H  
+HETATM 1398  H2  HOH A 466      11.207  46.730  36.851  1.00  0.00           H  
+HETATM 1399  O   HOH A 467      17.384  19.886  49.152  1.00  0.00           O  
+HETATM 1400  H1  HOH A 467      16.689  19.344  48.778  1.00  0.00           H  
+HETATM 1401  H2  HOH A 467      17.571  19.487  50.000  1.00  0.00           H  
+HETATM 1402  O   HOH A 468      16.739  47.936  49.202  1.00  0.00           O  
+HETATM 1403  H1  HOH A 468      16.293  48.750  49.437  1.00  0.00           H  
+HETATM 1404  H2  HOH A 468      16.054  47.270  49.226  1.00  0.00           H  
+HETATM 1405  O   HOH A 469      18.046  13.611   6.777  1.00  0.00           O  
+HETATM 1406  H1  HOH A 469      18.211  14.135   5.992  1.00  0.00           H  
+HETATM 1407  H2  HOH A 469      17.635  14.218   7.390  1.00  0.00           H  
+HETATM 1408  O   HOH A 470      34.896  42.873  24.352  1.00  0.00           O  
+HETATM 1409  H1  HOH A 470      35.281  42.080  24.725  1.00  0.00           H  
+HETATM 1410  H2  HOH A 470      34.518  43.333  25.099  1.00  0.00           H  
+HETATM 1411  O   HOH A 471      34.529  47.055  40.110  1.00  0.00           O  
+HETATM 1412  H1  HOH A 471      34.559  46.363  40.772  1.00  0.00           H  
+HETATM 1413  H2  HOH A 471      33.714  47.522  40.286  1.00  0.00           H  
+HETATM 1414  O   HOH A 472      48.296  44.341  13.000  1.00  0.00           O  
+HETATM 1415  H1  HOH A 472      48.074  44.017  12.126  1.00  0.00           H  
+HETATM 1416  H2  HOH A 472      48.568  45.246  12.860  1.00  0.00           H  
+HETATM 1417  O   HOH A 473      42.828  37.819  12.516  1.00  0.00           O  
+HETATM 1418  H1  HOH A 473      42.698  38.568  13.098  1.00  0.00           H  
+HETATM 1419  H2  HOH A 473      42.218  37.157  12.836  1.00  0.00           H  
+HETATM 1420  O   HOH A 474      26.864  15.352  38.715  1.00  0.00           O  
+HETATM 1421  H1  HOH A 474      26.539  14.512  39.039  1.00  0.00           H  
+HETATM 1422  H2  HOH A 474      26.401  15.487  37.890  1.00  0.00           H  
+HETATM 1423  O   HOH A 475      35.284  36.306  49.313  1.00  0.00           O  
+HETATM 1424  H1  HOH A 475      35.238  37.025  48.683  1.00  0.00           H  
+HETATM 1425  H2  HOH A 475      35.896  36.608  49.981  1.00  0.00           H  
+HETATM 1426  O   HOH A 476       3.377  13.450  30.180  1.00  0.00           O  
+HETATM 1427  H1  HOH A 476       2.601  13.560  29.630  1.00  0.00           H  
+HETATM 1428  H2  HOH A 476       4.102  13.759  29.640  1.00  0.00           H  
+HETATM 1429  O   HOH A 477      39.947  15.283  17.128  1.00  0.00           O  
+HETATM 1430  H1  HOH A 477      39.555  14.501  16.740  1.00  0.00           H  
+HETATM 1431  H2  HOH A 477      39.234  15.919  17.163  1.00  0.00           H  
+HETATM 1432  O   HOH A 478      38.030  11.041  18.215  1.00  0.00           O  
+HETATM 1433  H1  HOH A 478      38.094  11.767  17.594  1.00  0.00           H  
+HETATM 1434  H2  HOH A 478      38.604  10.366  17.858  1.00  0.00           H  
+HETATM 1435  O   HOH A 479      36.495  47.555  15.670  1.00  0.00           O  
+HETATM 1436  H1  HOH A 479      36.560  47.554  14.715  1.00  0.00           H  
+HETATM 1437  H2  HOH A 479      37.117  46.888  15.955  1.00  0.00           H  
+HETATM 1438  O   HOH A 480      12.083  20.199  16.643  1.00  0.00           O  
+HETATM 1439  H1  HOH A 480      11.576  19.391  16.734  1.00  0.00           H  
+HETATM 1440  H2  HOH A 480      12.957  19.972  16.955  1.00  0.00           H  
+HETATM 1441  O   HOH A 481      17.977  37.766  37.247  1.00  0.00           O  
+HETATM 1442  H1  HOH A 481      17.134  37.366  37.460  1.00  0.00           H  
+HETATM 1443  H2  HOH A 481      17.773  38.422  36.584  1.00  0.00           H  
+HETATM 1444  O   HOH A 482      28.319  48.616  31.439  1.00  0.00           O  
+HETATM 1445  H1  HOH A 482      29.092  49.174  31.350  1.00  0.00           H  
+HETATM 1446  H2  HOH A 482      28.583  47.935  32.055  1.00  0.00           H  
+HETATM 1447  O   HOH A 483      36.826  16.481   7.807  1.00  0.00           O  
+HETATM 1448  H1  HOH A 483      37.411  16.667   8.542  1.00  0.00           H  
+HETATM 1449  H2  HOH A 483      35.973  16.807   8.089  1.00  0.00           H  
+HETATM 1450  O   HOH A 484       4.694   5.743  33.621  1.00  0.00           O  
+HETATM 1451  H1  HOH A 484       3.990   6.033  33.040  1.00  0.00           H  
+HETATM 1452  H2  HOH A 484       4.937   6.525  34.114  1.00  0.00           H  
+HETATM 1453  O   HOH A 485      46.778  15.439  31.782  1.00  0.00           O  
+HETATM 1454  H1  HOH A 485      47.699  15.384  31.527  1.00  0.00           H  
+HETATM 1455  H2  HOH A 485      46.671  16.330  32.110  1.00  0.00           H  
+HETATM 1456  O   HOH A 486      48.080  32.670  25.129  1.00  0.00           O  
+HETATM 1457  H1  HOH A 486      47.698  32.290  25.921  1.00  0.00           H  
+HETATM 1458  H2  HOH A 486      48.659  33.360  25.448  1.00  0.00           H  
+HETATM 1459  O   HOH A 487      25.928  38.356  35.138  1.00  0.00           O  
+HETATM 1460  H1  HOH A 487      25.343  37.720  35.550  1.00  0.00           H  
+HETATM 1461  H2  HOH A 487      26.765  37.902  35.063  1.00  0.00           H  
+HETATM 1462  O   HOH A 488      14.267   4.109  10.382  1.00  0.00           O  
+HETATM 1463  H1  HOH A 488      13.877   4.087  11.256  1.00  0.00           H  
+HETATM 1464  H2  HOH A 488      15.142   3.743  10.499  1.00  0.00           H  
+HETATM 1465  O   HOH A 489      48.095  32.187  48.677  1.00  0.00           O  
+HETATM 1466  H1  HOH A 489      48.087  33.137  48.555  1.00  0.00           H  
+HETATM 1467  H2  HOH A 489      47.456  32.027  49.368  1.00  0.00           H  
+HETATM 1468  O   HOH A 490      44.464  28.578  31.333  1.00  0.00           O  
+HETATM 1469  H1  HOH A 490      45.387  28.777  31.177  1.00  0.00           H  
+HETATM 1470  H2  HOH A 490      44.335  28.740  32.265  1.00  0.00           H  
+HETATM 1471  O   HOH A 491      40.751  24.429  48.375  1.00  0.00           O  
+HETATM 1472  H1  HOH A 491      41.117  24.988  47.690  1.00  0.00           H  
+HETATM 1473  H2  HOH A 491      41.316  23.659  48.388  1.00  0.00           H  
+HETATM 1474  O   HOH A 492      18.874  18.615  10.465  1.00  0.00           O  
+HETATM 1475  H1  HOH A 492      18.780  19.540  10.691  1.00  0.00           H  
+HETATM 1476  H2  HOH A 492      19.652  18.579   9.912  1.00  0.00           H  
+HETATM 1477  O   HOH A 493      15.185  26.412   8.602  1.00  0.00           O  
+HETATM 1478  H1  HOH A 493      15.647  25.751   8.085  1.00  0.00           H  
+HETATM 1479  H2  HOH A 493      14.289  26.087   8.666  1.00  0.00           H  
+HETATM 1480  O   HOH A 494       5.260   4.821  29.279  1.00  0.00           O  
+HETATM 1481  H1  HOH A 494       4.570   4.188  29.083  1.00  0.00           H  
+HETATM 1482  H2  HOH A 494       4.814   5.529  29.740  1.00  0.00           H  
+HETATM 1483  O   HOH A 495      35.061  36.965  32.492  1.00  0.00           O  
+HETATM 1484  H1  HOH A 495      34.111  36.976  32.377  1.00  0.00           H  
+HETATM 1485  H2  HOH A 495      35.405  37.377  31.702  1.00  0.00           H  
+HETATM 1486  O   HOH A 496      41.508  20.141  44.880  1.00  0.00           O  
+HETATM 1487  H1  HOH A 496      40.984  20.922  45.060  1.00  0.00           H  
+HETATM 1488  H2  HOH A 496      40.869  19.473  44.635  1.00  0.00           H  
+HETATM 1489  O   HOH A 497      42.463  29.320  29.895  1.00  0.00           O  
+HETATM 1490  H1  HOH A 497      41.952  29.553  30.670  1.00  0.00           H  
+HETATM 1491  H2  HOH A 497      43.246  29.866  29.949  1.00  0.00           H  
+HETATM 1492  O   HOH A 498      17.473  42.760   4.730  1.00  0.00           O  
+HETATM 1493  H1  HOH A 498      17.936  42.588   5.550  1.00  0.00           H  
+HETATM 1494  H2  HOH A 498      17.589  41.964   4.215  1.00  0.00           H  
+HETATM 1495  O   HOH A 499      11.106  27.378  17.855  1.00  0.00           O  
+HETATM 1496  H1  HOH A 499      10.893  26.652  18.441  1.00  0.00           H  
+HETATM 1497  H2  HOH A 499      12.040  27.281  17.680  1.00  0.00           H  
+HETATM 1498  O   HOH A 500      44.361  14.106  20.734  1.00  0.00           O  
+HETATM 1499  H1  HOH A 500      44.760  13.767  21.535  1.00  0.00           H  
+HETATM 1500  H2  HOH A 500      44.643  15.018  20.690  1.00  0.00           H  
+HETATM 1501  O   HOH A 501      27.426  10.055  38.622  1.00  0.00           O  
+HETATM 1502  H1  HOH A 501      28.069   9.627  39.188  1.00  0.00           H  
+HETATM 1503  H2  HOH A 501      27.192  10.857  39.085  1.00  0.00           H  
+HETATM 1504  O   HOH A 502      47.519  34.346  39.568  1.00  0.00           O  
+HETATM 1505  H1  HOH A 502      47.788  33.460  39.324  1.00  0.00           H  
+HETATM 1506  H2  HOH A 502      48.315  34.869  39.493  1.00  0.00           H  
+HETATM 1507  O   HOH A 503      30.931  18.586  39.356  1.00  0.00           O  
+HETATM 1508  H1  HOH A 503      30.783  17.755  39.808  1.00  0.00           H  
+HETATM 1509  H2  HOH A 503      31.777  18.890  39.680  1.00  0.00           H  
+HETATM 1510  O   HOH A 504      23.878  25.866  19.617  1.00  0.00           O  
+HETATM 1511  H1  HOH A 504      23.196  25.212  19.461  1.00  0.00           H  
+HETATM 1512  H2  HOH A 504      24.163  26.131  18.745  1.00  0.00           H  
+HETATM 1513  O   HOH A 505      39.871  38.648  26.547  1.00  0.00           O  
+HETATM 1514  H1  HOH A 505      39.882  38.421  27.477  1.00  0.00           H  
+HETATM 1515  H2  HOH A 505      39.371  37.947  26.134  1.00  0.00           H  
+HETATM 1516  O   HOH A 506       2.525  22.786  11.397  1.00  0.00           O  
+HETATM 1517  H1  HOH A 506       1.801  22.159  11.390  1.00  0.00           H  
+HETATM 1518  H2  HOH A 506       3.023  22.571  12.183  1.00  0.00           H  
+HETATM 1519  O   HOH A 507      26.265   0.495  11.192  1.00  0.00           O  
+HETATM 1520  H1  HOH A 507      27.089   0.859  10.869  1.00  0.00           H  
+HETATM 1521  H2  HOH A 507      26.099   0.960  12.010  1.00  0.00           H  
+HETATM 1522  O   HOH A 508      29.412  10.031  27.915  1.00  0.00           O  
+HETATM 1523  H1  HOH A 508      29.870   9.396  28.466  1.00  0.00           H  
+HETATM 1524  H2  HOH A 508      29.296  10.797  28.473  1.00  0.00           H  
+HETATM 1525  O   HOH A 509      27.565  36.541  49.230  1.00  0.00           O  
+HETATM 1526  H1  HOH A 509      26.842  36.445  48.610  1.00  0.00           H  
+HETATM 1527  H2  HOH A 509      28.019  37.334  48.952  1.00  0.00           H  
+HETATM 1528  O   HOH A 510      15.032  23.020  16.730  1.00  0.00           O  
+HETATM 1529  H1  HOH A 510      15.150  22.883  15.790  1.00  0.00           H  
+HETATM 1530  H2  HOH A 510      15.906  22.916  17.101  1.00  0.00           H  
+HETATM 1531  O   HOH A 511      25.643  19.306  49.519  1.00  0.00           O  
+HETATM 1532  H1  HOH A 511      24.760  19.588  49.280  1.00  0.00           H  
+HETATM 1533  H2  HOH A 511      26.161  20.109  49.521  1.00  0.00           H  
+HETATM 1534  O   HOH A 512      46.632  48.940  43.952  1.00  0.00           O  
+HETATM 1535  H1  HOH A 512      47.483  49.024  44.382  1.00  0.00           H  
+HETATM 1536  H2  HOH A 512      46.037  48.667  44.647  1.00  0.00           H  
+HETATM 1537  O   HOH A 513      47.703   6.880   5.152  1.00  0.00           O  
+HETATM 1538  H1  HOH A 513      47.861   7.671   4.637  1.00  0.00           H  
+HETATM 1539  H2  HOH A 513      47.455   7.200   6.017  1.00  0.00           H  
+HETATM 1540  O   HOH A 514      12.649  30.012   6.208  1.00  0.00           O  
+HETATM 1541  H1  HOH A 514      12.399  30.259   5.317  1.00  0.00           H  
+HETATM 1542  H2  HOH A 514      13.313  29.335   6.093  1.00  0.00           H  
+HETATM 1543  O   HOH A 515      49.481   8.202  37.122  1.00  0.00           O  
+HETATM 1544  H1  HOH A 515      48.690   8.234  37.659  1.00  0.00           H  
+HETATM 1545  H2  HOH A 515      49.386   7.409  36.598  1.00  0.00           H  
+HETATM 1546  O   HOH A 516      16.386  22.189  25.509  1.00  0.00           O  
+HETATM 1547  H1  HOH A 516      15.892  22.099  24.694  1.00  0.00           H  
+HETATM 1548  H2  HOH A 516      16.968  22.932  25.359  1.00  0.00           H  
+HETATM 1549  O   HOH A 517       1.631  25.599   7.151  1.00  0.00           O  
+HETATM 1550  H1  HOH A 517       1.952  26.081   7.913  1.00  0.00           H  
+HETATM 1551  H2  HOH A 517       0.705  25.829   7.092  1.00  0.00           H  
+HETATM 1552  O   HOH A 518      36.235   2.868  49.140  1.00  0.00           O  
+HETATM 1553  H1  HOH A 518      36.476   2.506  48.287  1.00  0.00           H  
+HETATM 1554  H2  HOH A 518      36.705   2.328  49.773  1.00  0.00           H  
+HETATM 1555  O   HOH A 519      23.796  49.303  47.160  1.00  0.00           O  
+HETATM 1556  H1  HOH A 519      23.141  49.053  46.509  1.00  0.00           H  
+HETATM 1557  H2  HOH A 519      24.467  48.626  47.101  1.00  0.00           H  
+HETATM 1558  O   HOH A 520      27.031  24.532  37.815  1.00  0.00           O  
+HETATM 1559  H1  HOH A 520      27.707  23.914  38.093  1.00  0.00           H  
+HETATM 1560  H2  HOH A 520      26.842  25.052  38.594  1.00  0.00           H  
+HETATM 1561  O   HOH A 521      48.751   8.880  26.574  1.00  0.00           O  
+HETATM 1562  H1  HOH A 521      48.200   8.331  27.132  1.00  0.00           H  
+HETATM 1563  H2  HOH A 521      49.641   8.724  26.885  1.00  0.00           H  
+HETATM 1564  O   HOH A 522      19.578   8.146  48.942  1.00  0.00           O  
+HETATM 1565  H1  HOH A 522      18.764   7.856  48.529  1.00  0.00           H  
+HETATM 1566  H2  HOH A 522      19.597   7.694  49.783  1.00  0.00           H  
+HETATM 1567  O   HOH A 523       7.232  26.060  32.592  1.00  0.00           O  
+HETATM 1568  H1  HOH A 523       6.740  26.815  32.269  1.00  0.00           H  
+HETATM 1569  H2  HOH A 523       8.023  26.041  32.057  1.00  0.00           H  
+HETATM 1570  O   HOH A 524      17.209  30.207  35.001  1.00  0.00           O  
+HETATM 1571  H1  HOH A 524      16.965  29.575  34.324  1.00  0.00           H  
+HETATM 1572  H2  HOH A 524      16.845  31.037  34.700  1.00  0.00           H  
+HETATM 1573  O   HOH A 525      15.520  19.130  32.296  1.00  0.00           O  
+HETATM 1574  H1  HOH A 525      15.270  18.214  32.418  1.00  0.00           H  
+HETATM 1575  H2  HOH A 525      14.712  19.567  32.029  1.00  0.00           H  
+HETATM 1576  O   HOH A 526      46.572   8.042  10.289  1.00  0.00           O  
+HETATM 1577  H1  HOH A 526      45.926   7.594  10.835  1.00  0.00           H  
+HETATM 1578  H2  HOH A 526      47.400   7.928  10.751  1.00  0.00           H  
+HETATM 1579  O   HOH A 527      14.418  37.884  23.735  1.00  0.00           O  
+HETATM 1580  H1  HOH A 527      15.196  37.785  23.186  1.00  0.00           H  
+HETATM 1581  H2  HOH A 527      13.787  37.264  23.373  1.00  0.00           H  
+HETATM 1582  O   HOH A 528      34.289  28.455  35.266  1.00  0.00           O  
+HETATM 1583  H1  HOH A 528      33.676  28.671  34.563  1.00  0.00           H  
+HETATM 1584  H2  HOH A 528      34.887  29.200  35.302  1.00  0.00           H  
+HETATM 1585  O   HOH A 529      46.310  43.810  25.371  1.00  0.00           O  
+HETATM 1586  H1  HOH A 529      46.307  42.997  25.876  1.00  0.00           H  
+HETATM 1587  H2  HOH A 529      46.826  44.419  25.896  1.00  0.00           H  
+HETATM 1588  O   HOH A 530      38.007  24.927  25.992  1.00  0.00           O  
+HETATM 1589  H1  HOH A 530      37.875  24.330  26.729  1.00  0.00           H  
+HETATM 1590  H2  HOH A 530      38.402  24.386  25.311  1.00  0.00           H  
+HETATM 1591  O   HOH A 531      21.815   2.746  10.328  1.00  0.00           O  
+HETATM 1592  H1  HOH A 531      22.183   3.594  10.081  1.00  0.00           H  
+HETATM 1593  H2  HOH A 531      22.387   2.104   9.912  1.00  0.00           H  
+HETATM 1594  O   HOH A 532       8.470  11.543  19.150  1.00  0.00           O  
+HETATM 1595  H1  HOH A 532       8.066  12.211  18.596  1.00  0.00           H  
+HETATM 1596  H2  HOH A 532       8.630  11.984  19.982  1.00  0.00           H  
+HETATM 1597  O   HOH A 533      27.525  48.703  13.406  1.00  0.00           O  
+HETATM 1598  H1  HOH A 533      27.694  48.021  12.755  1.00  0.00           H  
+HETATM 1599  H2  HOH A 533      26.728  49.134  13.102  1.00  0.00           H  
+HETATM 1600  O   HOH A 534      19.304  47.863  36.253  1.00  0.00           O  
+HETATM 1601  H1  HOH A 534      18.814  48.182  37.011  1.00  0.00           H  
+HETATM 1602  H2  HOH A 534      19.778  47.099  36.576  1.00  0.00           H  
+HETATM 1603  O   HOH A 535      33.396  17.973  14.741  1.00  0.00           O  
+HETATM 1604  H1  HOH A 535      32.909  17.425  15.357  1.00  0.00           H  
+HETATM 1605  H2  HOH A 535      34.286  17.994  15.089  1.00  0.00           H  
+HETATM 1606  O   HOH A 536      35.374  11.470  24.509  1.00  0.00           O  
+HETATM 1607  H1  HOH A 536      35.444  12.162  23.851  1.00  0.00           H  
+HETATM 1608  H2  HOH A 536      35.902  10.753  24.162  1.00  0.00           H  
+HETATM 1609  O   HOH A 537      27.407   5.500  25.103  1.00  0.00           O  
+HETATM 1610  H1  HOH A 537      27.254   4.830  25.770  1.00  0.00           H  
+HETATM 1611  H2  HOH A 537      26.721   5.356  24.454  1.00  0.00           H  
+HETATM 1612  O   HOH A 538       5.351  10.300  37.036  1.00  0.00           O  
+HETATM 1613  H1  HOH A 538       5.417   9.587  36.399  1.00  0.00           H  
+HETATM 1614  H2  HOH A 538       6.249  10.451  37.324  1.00  0.00           H  
+HETATM 1615  O   HOH A 539      11.580  23.912  15.061  1.00  0.00           O  
+HETATM 1616  H1  HOH A 539      12.501  23.686  14.930  1.00  0.00           H  
+HETATM 1617  H2  HOH A 539      11.145  23.626  14.260  1.00  0.00           H  
+HETATM 1618  O   HOH A 540      41.960  45.600  26.996  1.00  0.00           O  
+HETATM 1619  H1  HOH A 540      42.001  45.011  27.750  1.00  0.00           H  
+HETATM 1620  H2  HOH A 540      42.410  46.392  27.284  1.00  0.00           H  
+HETATM 1621  O   HOH A 541      36.762  23.907   4.884  1.00  0.00           O  
+HETATM 1622  H1  HOH A 541      37.088  24.706   4.469  1.00  0.00           H  
+HETATM 1623  H2  HOH A 541      36.984  23.209   4.270  1.00  0.00           H  
+HETATM 1624  O   HOH A 542      40.034  26.210  19.078  1.00  0.00           O  
+HETATM 1625  H1  HOH A 542      39.693  26.652  19.856  1.00  0.00           H  
+HETATM 1626  H2  HOH A 542      39.769  25.298  19.184  1.00  0.00           H  
+HETATM 1627  O   HOH A 543       1.577  13.191   3.938  1.00  0.00           O  
+HETATM 1628  H1  HOH A 543       1.678  12.615   4.696  1.00  0.00           H  
+HETATM 1629  H2  HOH A 543       2.219  12.873   3.306  1.00  0.00           H  
+HETATM 1630  O   HOH A 544      20.060  34.350  40.852  1.00  0.00           O  
+HETATM 1631  H1  HOH A 544      20.837  34.324  40.294  1.00  0.00           H  
+HETATM 1632  H2  HOH A 544      19.984  33.465  41.203  1.00  0.00           H  
+HETATM 1633  O   HOH A 545      34.452  35.570  46.826  1.00  0.00           O  
+HETATM 1634  H1  HOH A 545      35.164  35.305  46.243  1.00  0.00           H  
+HETATM 1635  H2  HOH A 545      34.317  36.497  46.637  1.00  0.00           H  
+HETATM 1636  O   HOH A 546      30.617  16.672   6.401  1.00  0.00           O  
+HETATM 1637  H1  HOH A 546      31.413  16.396   6.857  1.00  0.00           H  
+HETATM 1638  H2  HOH A 546      29.909  16.481   7.014  1.00  0.00           H  
+HETATM 1639  O   HOH A 547      21.890  18.131  41.175  1.00  0.00           O  
+HETATM 1640  H1  HOH A 547      22.698  18.462  40.783  1.00  0.00           H  
+HETATM 1641  H2  HOH A 547      21.828  17.226  40.875  1.00  0.00           H  
+HETATM 1642  O   HOH A 548      43.505  20.626  23.140  1.00  0.00           O  
+HETATM 1643  H1  HOH A 548      44.065  20.411  23.886  1.00  0.00           H  
+HETATM 1644  H2  HOH A 548      42.752  21.071  23.524  1.00  0.00           H  
+HETATM 1645  O   HOH A 549      14.248  13.060  36.450  1.00  0.00           O  
+HETATM 1646  H1  HOH A 549      13.312  13.159  36.271  1.00  0.00           H  
+HETATM 1647  H2  HOH A 549      14.396  13.563  37.248  1.00  0.00           H  
+HETATM 1648  O   HOH A 550      24.863  26.470  36.096  1.00  0.00           O  
+HETATM 1649  H1  HOH A 550      25.017  26.683  35.175  1.00  0.00           H  
+HETATM 1650  H2  HOH A 550      25.012  27.290  36.562  1.00  0.00           H  
+HETATM 1651  O   HOH A 551       2.088   0.360  40.052  1.00  0.00           O  
+HETATM 1652  H1  HOH A 551       2.295   1.293  40.118  1.00  0.00           H  
+HETATM 1653  H2  HOH A 551       1.285   0.254  40.558  1.00  0.00           H  
+HETATM 1654  O   HOH A 552      35.031  47.576   2.077  1.00  0.00           O  
+HETATM 1655  H1  HOH A 552      35.049  48.282   2.723  1.00  0.00           H  
+HETATM 1656  H2  HOH A 552      34.725  47.991   1.273  1.00  0.00           H  
+HETATM 1657  O   HOH A 553      34.797   8.018  41.883  1.00  0.00           O  
+HETATM 1658  H1  HOH A 553      34.981   7.137  42.210  1.00  0.00           H  
+HETATM 1659  H2  HOH A 553      35.339   8.593  42.419  1.00  0.00           H  
+HETATM 1660  O   HOH A 554      13.556  49.406  46.503  1.00  0.00           O  
+HETATM 1661  H1  HOH A 554      13.739  49.990  47.239  1.00  0.00           H  
+HETATM 1662  H2  HOH A 554      13.436  48.546  46.900  1.00  0.00           H  
+HETATM 1663  O   HOH A 555      31.734  27.608  17.331  1.00  0.00           O  
+HETATM 1664  H1  HOH A 555      31.145  28.231  17.758  1.00  0.00           H  
+HETATM 1665  H2  HOH A 555      32.495  27.561  17.906  1.00  0.00           H  
+HETATM 1666  O   HOH A 556      36.703   8.971   0.580  1.00  0.00           O  
+HETATM 1667  H1  HOH A 556      36.997   9.111   1.480  1.00  0.00           H  
+HETATM 1668  H2  HOH A 556      36.010   9.615   0.450  1.00  0.00           H  
+HETATM 1669  O   HOH A 557      16.016   2.974  35.133  1.00  0.00           O  
+HETATM 1670  H1  HOH A 557      15.156   2.555  35.175  1.00  0.00           H  
+HETATM 1671  H2  HOH A 557      16.336   2.958  36.033  1.00  0.00           H  
+HETATM 1672  O   HOH A 558       5.451  47.956  47.185  1.00  0.00           O  
+HETATM 1673  H1  HOH A 558       6.083  48.525  47.624  1.00  0.00           H  
+HETATM 1674  H2  HOH A 558       5.771  47.070  47.344  1.00  0.00           H  
+HETATM 1675  O   HOH A 559      46.884  21.142  45.143  1.00  0.00           O  
+HETATM 1676  H1  HOH A 559      46.210  21.338  45.794  1.00  0.00           H  
+HETATM 1677  H2  HOH A 559      47.087  20.218  45.276  1.00  0.00           H  
+HETATM 1678  O   HOH A 560      16.303   3.797  28.424  1.00  0.00           O  
+HETATM 1679  H1  HOH A 560      16.250   2.872  28.182  1.00  0.00           H  
+HETATM 1680  H2  HOH A 560      15.478   4.173  28.124  1.00  0.00           H  
+HETATM 1681  O   HOH A 561      47.817  44.437  31.582  1.00  0.00           O  
+HETATM 1682  H1  HOH A 561      47.378  44.774  30.801  1.00  0.00           H  
+HETATM 1683  H2  HOH A 561      47.473  44.966  32.299  1.00  0.00           H  
+HETATM 1684  O   HOH A 562      22.572  28.955  36.144  1.00  0.00           O  
+HETATM 1685  H1  HOH A 562      22.134  28.373  35.523  1.00  0.00           H  
+HETATM 1686  H2  HOH A 562      22.725  29.760  35.654  1.00  0.00           H  
+HETATM 1687  O   HOH A 563      21.559  40.084  12.898  1.00  0.00           O  
+HETATM 1688  H1  HOH A 563      20.654  40.355  13.054  1.00  0.00           H  
+HETATM 1689  H2  HOH A 563      21.542  39.665  12.040  1.00  0.00           H  
+HETATM 1690  O   HOH A 564       1.442   6.421  36.640  1.00  0.00           O  
+HETATM 1691  H1  HOH A 564       0.888   6.807  37.319  1.00  0.00           H  
+HETATM 1692  H2  HOH A 564       2.298   6.323  37.054  1.00  0.00           H  
+HETATM 1693  O   HOH A 565      35.721   8.418  25.135  1.00  0.00           O  
+HETATM 1694  H1  HOH A 565      35.698   8.317  26.087  1.00  0.00           H  
+HETATM 1695  H2  HOH A 565      35.756   7.524  24.798  1.00  0.00           H  
+HETATM 1696  O   HOH A 566      14.775  25.584  28.840  1.00  0.00           O  
+HETATM 1697  H1  HOH A 566      14.141  24.869  28.783  1.00  0.00           H  
+HETATM 1698  H2  HOH A 566      14.285  26.313  29.216  1.00  0.00           H  
+HETATM 1699  O   HOH A 567       0.967  28.846   5.906  1.00  0.00           O  
+HETATM 1700  H1  HOH A 567       1.828  29.211   6.108  1.00  0.00           H  
+HETATM 1701  H2  HOH A 567       0.948  28.005   6.360  1.00  0.00           H  
+HETATM 1702  O   HOH A 568      36.652  32.042  10.649  1.00  0.00           O  
+HETATM 1703  H1  HOH A 568      35.720  31.904  10.478  1.00  0.00           H  
+HETATM 1704  H2  HOH A 568      36.949  32.597   9.931  1.00  0.00           H  
+HETATM 1705  O   HOH A 569      25.158  34.750   7.813  1.00  0.00           O  
+HETATM 1706  H1  HOH A 569      25.548  34.074   7.257  1.00  0.00           H  
+HETATM 1707  H2  HOH A 569      25.878  35.057   8.361  1.00  0.00           H  
+HETATM 1708  O   HOH A 570      45.900  24.540  26.324  1.00  0.00           O  
+HETATM 1709  H1  HOH A 570      45.513  25.170  25.717  1.00  0.00           H  
+HETATM 1710  H2  HOH A 570      45.965  25.011  27.153  1.00  0.00           H  
+HETATM 1711  O   HOH A 571      27.136  27.348  41.027  1.00  0.00           O  
+HETATM 1712  H1  HOH A 571      26.541  27.997  40.653  1.00  0.00           H  
+HETATM 1713  H2  HOH A 571      26.809  27.202  41.913  1.00  0.00           H  
+HETATM 1714  O   HOH A 572      16.972  40.789  10.157  1.00  0.00           O  
+HETATM 1715  H1  HOH A 572      16.293  40.441  10.734  1.00  0.00           H  
+HETATM 1716  H2  HOH A 572      17.162  41.659  10.504  1.00  0.00           H  
+HETATM 1717  O   HOH A 573      46.297   9.399   3.927  1.00  0.00           O  
+HETATM 1718  H1  HOH A 573      47.030   9.302   3.319  1.00  0.00           H  
+HETATM 1719  H2  HOH A 573      45.546   9.036   3.459  1.00  0.00           H  
+HETATM 1720  O   HOH A 574      46.810  45.333   5.642  1.00  0.00           O  
+HETATM 1721  H1  HOH A 574      46.274  45.785   4.989  1.00  0.00           H  
+HETATM 1722  H2  HOH A 574      47.676  45.726   5.557  1.00  0.00           H  
+HETATM 1723  O   HOH A 575      40.580  21.623  49.733  1.00  0.00           O  
+HETATM 1724  H1  HOH A 575      41.304  20.997  49.763  1.00  0.00           H  
+HETATM 1725  H2  HOH A 575      40.374  21.710  48.804  1.00  0.00           H  
+HETATM 1726  O   HOH A 576       3.164  41.633  34.046  1.00  0.00           O  
+HETATM 1727  H1  HOH A 576       3.412  41.630  34.970  1.00  0.00           H  
+HETATM 1728  H2  HOH A 576       2.221  41.482  34.049  1.00  0.00           H  
+HETATM 1729  O   HOH A 577       3.741  19.140  12.322  1.00  0.00           O  
+HETATM 1730  H1  HOH A 577       4.389  19.455  12.952  1.00  0.00           H  
+HETATM 1731  H2  HOH A 577       2.909  19.490  12.636  1.00  0.00           H  
+HETATM 1732  O   HOH A 578      11.989  29.710   9.587  1.00  0.00           O  
+HETATM 1733  H1  HOH A 578      11.358  30.409   9.759  1.00  0.00           H  
+HETATM 1734  H2  HOH A 578      12.815  30.164   9.428  1.00  0.00           H  
+HETATM 1735  O   HOH A 579      24.668  34.509  48.140  1.00  0.00           O  
+HETATM 1736  H1  HOH A 579      24.035  34.333  48.836  1.00  0.00           H  
+HETATM 1737  H2  HOH A 579      24.611  33.749  47.564  1.00  0.00           H  
+HETATM 1738  O   HOH A 580       7.031  30.296  16.668  1.00  0.00           O  
+HETATM 1739  H1  HOH A 580       7.333  29.799  15.908  1.00  0.00           H  
+HETATM 1740  H2  HOH A 580       7.831  30.605  17.089  1.00  0.00           H  
+HETATM 1741  O   HOH A 581      12.359  33.362  14.684  1.00  0.00           O  
+HETATM 1742  H1  HOH A 581      12.047  32.473  14.513  1.00  0.00           H  
+HETATM 1743  H2  HOH A 581      12.970  33.268  15.412  1.00  0.00           H  
+HETATM 1744  O   HOH A 582      24.650  30.969   1.545  1.00  0.00           O  
+HETATM 1745  H1  HOH A 582      24.028  31.225   0.863  1.00  0.00           H  
+HETATM 1746  H2  HOH A 582      25.509  31.089   1.146  1.00  0.00           H  
+HETATM 1747  O   HOH A 583      48.998  23.278  41.274  1.00  0.00           O  
+HETATM 1748  H1  HOH A 583      48.224  23.380  41.829  1.00  0.00           H  
+HETATM 1749  H2  HOH A 583      49.663  23.828  41.684  1.00  0.00           H  
+HETATM 1750  O   HOH A 584      21.691  48.310  35.897  1.00  0.00           O  
+HETATM 1751  H1  HOH A 584      22.280  48.257  35.144  1.00  0.00           H  
+HETATM 1752  H2  HOH A 584      22.214  48.721  36.583  1.00  0.00           H  
+HETATM 1753  O   HOH A 585      47.757  34.982  32.079  1.00  0.00           O  
+HETATM 1754  H1  HOH A 585      47.245  35.733  32.379  1.00  0.00           H  
+HETATM 1755  H2  HOH A 585      48.129  34.608  32.876  1.00  0.00           H  
+HETATM 1756  O   HOH A 586      38.038  28.442  45.787  1.00  0.00           O  
+HETATM 1757  H1  HOH A 586      37.173  28.778  45.552  1.00  0.00           H  
+HETATM 1758  H2  HOH A 586      38.247  28.872  46.614  1.00  0.00           H  
+HETATM 1759  O   HOH A 587      42.034  30.090  42.151  1.00  0.00           O  
+HETATM 1760  H1  HOH A 587      41.577  30.523  41.429  1.00  0.00           H  
+HETATM 1761  H2  HOH A 587      42.648  29.494  41.725  1.00  0.00           H  
+HETATM 1762  O   HOH A 588      36.897  49.551  25.156  1.00  0.00           O  
+HETATM 1763  H1  HOH A 588      37.275  48.755  24.783  1.00  0.00           H  
+HETATM 1764  H2  HOH A 588      36.146  49.248  25.663  1.00  0.00           H  
+HETATM 1765  O   HOH A 589      25.119  31.781  10.256  1.00  0.00           O  
+HETATM 1766  H1  HOH A 589      24.989  31.059   9.642  1.00  0.00           H  
+HETATM 1767  H2  HOH A 589      24.627  32.509   9.880  1.00  0.00           H  
+HETATM 1768  O   HOH A 590      35.809  37.642  12.356  1.00  0.00           O  
+HETATM 1769  H1  HOH A 590      36.612  37.540  11.845  1.00  0.00           H  
+HETATM 1770  H2  HOH A 590      35.539  36.749  12.564  1.00  0.00           H  
+HETATM 1771  O   HOH A 591      12.792  33.509  47.210  1.00  0.00           O  
+HETATM 1772  H1  HOH A 591      12.871  32.707  46.693  1.00  0.00           H  
+HETATM 1773  H2  HOH A 591      12.106  34.010  46.774  1.00  0.00           H  
+HETATM 1774  O   HOH A 592       5.851   8.304  25.495  1.00  0.00           O  
+HETATM 1775  H1  HOH A 592       5.554   9.212  25.440  1.00  0.00           H  
+HETATM 1776  H2  HOH A 592       6.376   8.269  26.292  1.00  0.00           H  
+HETATM 1777  O   HOH A 593      10.312   7.806   2.696  1.00  0.00           O  
+HETATM 1778  H1  HOH A 593      11.213   7.842   3.018  1.00  0.00           H  
+HETATM 1779  H2  HOH A 593       9.776   8.032   3.453  1.00  0.00           H  
+HETATM 1780  O   HOH A 594      12.807  29.489   0.901  1.00  0.00           O  
+HETATM 1781  H1  HOH A 594      12.407  28.741   1.345  1.00  0.00           H  
+HETATM 1782  H2  HOH A 594      12.942  29.193   0.002  1.00  0.00           H  
+HETATM 1783  O   HOH A 595      27.200  26.638   0.882  1.00  0.00           O  
+HETATM 1784  H1  HOH A 595      27.848  26.438   1.557  1.00  0.00           H  
+HETATM 1785  H2  HOH A 595      26.473  27.040   1.355  1.00  0.00           H  
+HETATM 1786  O   HOH A 596       0.992  37.080  24.041  1.00  0.00           O  
+HETATM 1787  H1  HOH A 596       1.741  37.457  23.579  1.00  0.00           H  
+HETATM 1788  H2  HOH A 596       1.026  37.467  24.913  1.00  0.00           H  
+HETATM 1789  O   HOH A 597      28.681  19.887  45.630  1.00  0.00           O  
+HETATM 1790  H1  HOH A 597      28.162  20.366  46.276  1.00  0.00           H  
+HETATM 1791  H2  HOH A 597      29.548  19.812  46.025  1.00  0.00           H  
+HETATM 1792  O   HOH A 598      32.451  16.543  38.102  1.00  0.00           O  
+HETATM 1793  H1  HOH A 598      32.696  17.033  37.316  1.00  0.00           H  
+HETATM 1794  H2  HOH A 598      33.215  16.003  38.297  1.00  0.00           H  
+HETATM 1795  O   HOH A 599      12.722  43.206  16.027  1.00  0.00           O  
+HETATM 1796  H1  HOH A 599      12.063  43.747  15.591  1.00  0.00           H  
+HETATM 1797  H2  HOH A 599      12.651  43.438  16.951  1.00  0.00           H  
+HETATM 1798  O   HOH A 600      10.804  35.616  30.683  1.00  0.00           O  
+HETATM 1799  H1  HOH A 600      11.219  35.033  30.047  1.00  0.00           H  
+HETATM 1800  H2  HOH A 600      11.350  35.551  31.464  1.00  0.00           H  
+HETATM 1801  O   HOH A 601      36.916  49.360  42.457  1.00  0.00           O  
+HETATM 1802  H1  HOH A 601      36.001  49.639  42.479  1.00  0.00           H  
+HETATM 1803  H2  HOH A 601      37.348  49.993  41.886  1.00  0.00           H  
+HETATM 1804  O   HOH A 602      23.183  16.215  27.870  1.00  0.00           O  
+HETATM 1805  H1  HOH A 602      23.386  15.678  27.103  1.00  0.00           H  
+HETATM 1806  H2  HOH A 602      22.644  15.652  28.422  1.00  0.00           H  
+HETATM 1807  O   HOH A 603       2.814  20.604   8.166  1.00  0.00           O  
+HETATM 1808  H1  HOH A 603       2.289  19.986   8.674  1.00  0.00           H  
+HETATM 1809  H2  HOH A 603       3.714  20.438   8.439  1.00  0.00           H  
+HETATM 1810  O   HOH A 604      40.104  39.329   9.287  1.00  0.00           O  
+HETATM 1811  H1  HOH A 604      40.989  39.010   9.467  1.00  0.00           H  
+HETATM 1812  H2  HOH A 604      39.726  38.674   8.703  1.00  0.00           H  
+HETATM 1813  O   HOH A 605      33.341  34.234  42.445  1.00  0.00           O  
+HETATM 1814  H1  HOH A 605      32.650  34.497  41.837  1.00  0.00           H  
+HETATM 1815  H2  HOH A 605      33.644  35.052  42.835  1.00  0.00           H  
+HETATM 1816  O   HOH A 606       5.110  46.521  40.467  1.00  0.00           O  
+HETATM 1817  H1  HOH A 606       6.001  46.698  40.163  1.00  0.00           H  
+HETATM 1818  H2  HOH A 606       4.969  45.596  40.273  1.00  0.00           H  
+HETATM 1819  O   HOH A 607      30.394   3.214  16.603  1.00  0.00           O  
+HETATM 1820  H1  HOH A 607      30.292   2.520  17.255  1.00  0.00           H  
+HETATM 1821  H2  HOH A 607      31.036   3.810  16.984  1.00  0.00           H  
+HETATM 1822  O   HOH A 608      47.267  45.659   9.838  1.00  0.00           O  
+HETATM 1823  H1  HOH A 608      48.086  46.120   9.654  1.00  0.00           H  
+HETATM 1824  H2  HOH A 608      46.840  46.184  10.513  1.00  0.00           H  
+HETATM 1825  O   HOH A 609      29.848  36.134  17.234  1.00  0.00           O  
+HETATM 1826  H1  HOH A 609      29.816  37.001  16.828  1.00  0.00           H  
+HETATM 1827  H2  HOH A 609      29.264  36.200  17.987  1.00  0.00           H  
+HETATM 1828  O   HOH A 610      38.699   6.970  10.408  1.00  0.00           O  
+HETATM 1829  H1  HOH A 610      39.398   6.727   9.801  1.00  0.00           H  
+HETATM 1830  H2  HOH A 610      37.956   6.427  10.150  1.00  0.00           H  
+HETATM 1831  O   HOH A 611      38.010  31.079  42.305  1.00  0.00           O  
+HETATM 1832  H1  HOH A 611      38.238  31.647  43.042  1.00  0.00           H  
+HETATM 1833  H2  HOH A 611      37.171  30.694  42.548  1.00  0.00           H  
+HETATM 1834  O   HOH A 612      21.602  41.084   7.778  1.00  0.00           O  
+HETATM 1835  H1  HOH A 612      21.821  40.407   8.419  1.00  0.00           H  
+HETATM 1836  H2  HOH A 612      21.198  41.781   8.292  1.00  0.00           H  
+HETATM 1837  O   HOH A 613      28.315  17.935  21.003  1.00  0.00           O  
+HETATM 1838  H1  HOH A 613      27.448  17.788  20.626  1.00  0.00           H  
+HETATM 1839  H2  HOH A 613      28.840  18.271  20.278  1.00  0.00           H  
+HETATM 1840  O   HOH A 614      16.719  29.342  23.021  1.00  0.00           O  
+HETATM 1841  H1  HOH A 614      17.540  29.623  22.615  1.00  0.00           H  
+HETATM 1842  H2  HOH A 614      16.152  29.115  22.286  1.00  0.00           H  
+HETATM 1843  O   HOH A 615       1.573   0.698  33.839  1.00  0.00           O  
+HETATM 1844  H1  HOH A 615       0.881   1.304  34.102  1.00  0.00           H  
+HETATM 1845  H2  HOH A 615       1.197   0.202  33.114  1.00  0.00           H  
+HETATM 1846  O   HOH A 616      19.766  34.010  38.182  1.00  0.00           O  
+HETATM 1847  H1  HOH A 616      18.934  33.735  37.796  1.00  0.00           H  
+HETATM 1848  H2  HOH A 616      19.733  34.965  38.172  1.00  0.00           H  
+HETATM 1849  O   HOH A 617      42.228  21.234  41.851  1.00  0.00           O  
+HETATM 1850  H1  HOH A 617      41.594  21.916  42.072  1.00  0.00           H  
+HETATM 1851  H2  HOH A 617      41.941  20.467  42.345  1.00  0.00           H  
+HETATM 1852  O   HOH A 618      20.127   3.426  30.146  1.00  0.00           O  
+HETATM 1853  H1  HOH A 618      20.654   2.884  30.734  1.00  0.00           H  
+HETATM 1854  H2  HOH A 618      20.563   4.277  30.147  1.00  0.00           H  
+HETATM 1855  O   HOH A 619      33.309   8.738  31.529  1.00  0.00           O  
+HETATM 1856  H1  HOH A 619      34.191   8.624  31.176  1.00  0.00           H  
+HETATM 1857  H2  HOH A 619      33.316   8.261  32.357  1.00  0.00           H  
+HETATM 1858  O   HOH A 620       7.560  47.397  37.896  1.00  0.00           O  
+HETATM 1859  H1  HOH A 620       8.114  46.983  38.558  1.00  0.00           H  
+HETATM 1860  H2  HOH A 620       7.940  48.265  37.772  1.00  0.00           H  
+HETATM 1861  O   HOH A 621      38.677  38.212  23.979  1.00  0.00           O  
+HETATM 1862  H1  HOH A 621      39.481  38.406  23.497  1.00  0.00           H  
+HETATM 1863  H2  HOH A 621      37.997  38.176  23.308  1.00  0.00           H  
+HETATM 1864  O   HOH A 622       2.554  10.615   5.754  1.00  0.00           O  
+HETATM 1865  H1  HOH A 622       2.749   9.831   6.268  1.00  0.00           H  
+HETATM 1866  H2  HOH A 622       1.664  10.479   5.434  1.00  0.00           H  
+HETATM 1867  O   HOH A 623      17.178   5.215  19.038  1.00  0.00           O  
+HETATM 1868  H1  HOH A 623      17.261   6.098  18.678  1.00  0.00           H  
+HETATM 1869  H2  HOH A 623      17.587   4.649  18.386  1.00  0.00           H  
+HETATM 1870  O   HOH A 624      22.480  21.693  43.486  1.00  0.00           O  
+HETATM 1871  H1  HOH A 624      23.306  22.175  43.461  1.00  0.00           H  
+HETATM 1872  H2  HOH A 624      22.735  20.774  43.433  1.00  0.00           H  
+HETATM 1873  O   HOH A 625       1.211  38.765  20.886  1.00  0.00           O  
+HETATM 1874  H1  HOH A 625       1.533  39.641  21.101  1.00  0.00           H  
+HETATM 1875  H2  HOH A 625       0.801  38.454  21.691  1.00  0.00           H  
+HETATM 1876  O   HOH A 626      13.662  10.557  24.230  1.00  0.00           O  
+HETATM 1877  H1  HOH A 626      13.416   9.815  24.783  1.00  0.00           H  
+HETATM 1878  H2  HOH A 626      12.896  11.127  24.236  1.00  0.00           H  
+HETATM 1879  O   HOH A 627      39.460  40.857   4.817  1.00  0.00           O  
+HETATM 1880  H1  HOH A 627      39.125  41.127   3.962  1.00  0.00           H  
+HETATM 1881  H2  HOH A 627      39.028  40.024   4.994  1.00  0.00           H  
+HETATM 1882  O   HOH A 628      25.669  23.573  48.597  1.00  0.00           O  
+HETATM 1883  H1  HOH A 628      26.107  23.506  47.748  1.00  0.00           H  
+HETATM 1884  H2  HOH A 628      26.372  23.756  49.217  1.00  0.00           H  
+HETATM 1885  O   HOH A 629      11.840   5.997  37.019  1.00  0.00           O  
+HETATM 1886  H1  HOH A 629      12.076   5.420  37.746  1.00  0.00           H  
+HETATM 1887  H2  HOH A 629      12.676   6.259  36.638  1.00  0.00           H  
+HETATM 1888  O   HOH A 630       7.764   6.513   3.292  1.00  0.00           O  
+HETATM 1889  H1  HOH A 630       8.188   5.878   2.714  1.00  0.00           H  
+HETATM 1890  H2  HOH A 630       6.913   6.677   2.887  1.00  0.00           H  
+HETATM 1891  O   HOH A 631      43.156  35.569  43.218  1.00  0.00           O  
+HETATM 1892  H1  HOH A 631      42.817  36.234  42.617  1.00  0.00           H  
+HETATM 1893  H2  HOH A 631      43.810  36.027  43.741  1.00  0.00           H  
+HETATM 1894  O   HOH A 632      37.015  46.191  25.570  1.00  0.00           O  
+HETATM 1895  H1  HOH A 632      37.068  46.560  24.688  1.00  0.00           H  
+HETATM 1896  H2  HOH A 632      37.882  46.335  25.945  1.00  0.00           H  
+HETATM 1897  O   HOH A 633      16.173  29.836  25.755  1.00  0.00           O  
+HETATM 1898  H1  HOH A 633      15.328  29.582  25.385  1.00  0.00           H  
+HETATM 1899  H2  HOH A 633      16.321  30.724  25.435  1.00  0.00           H  
+HETATM 1900  O   HOH A 634      10.416   1.352  13.543  1.00  0.00           O  
+HETATM 1901  H1  HOH A 634      10.554   1.922  12.786  1.00  0.00           H  
+HETATM 1902  H2  HOH A 634       9.797   0.692  13.238  1.00  0.00           H  
+HETATM 1903  O   HOH A 635      38.353  42.719  25.828  1.00  0.00           O  
+HETATM 1904  H1  HOH A 635      38.710  43.410  26.386  1.00  0.00           H  
+HETATM 1905  H2  HOH A 635      37.507  43.056  25.539  1.00  0.00           H  
+HETATM 1906  O   HOH A 636      26.538   3.980   1.110  1.00  0.00           O  
+HETATM 1907  H1  HOH A 636      26.195   4.369   1.915  1.00  0.00           H  
+HETATM 1908  H2  HOH A 636      26.410   4.653   0.443  1.00  0.00           H  
+HETATM 1909  O   HOH A 637      27.969  47.738  15.943  1.00  0.00           O  
+HETATM 1910  H1  HOH A 637      27.652  47.537  16.824  1.00  0.00           H  
+HETATM 1911  H2  HOH A 637      27.376  48.416  15.623  1.00  0.00           H  
+HETATM 1912  O   HOH A 638      20.814  17.084  35.352  1.00  0.00           O  
+HETATM 1913  H1  HOH A 638      20.119  17.041  36.010  1.00  0.00           H  
+HETATM 1914  H2  HOH A 638      21.597  16.779  35.808  1.00  0.00           H  
+HETATM 1915  O   HOH A 639       9.795  17.318  27.243  1.00  0.00           O  
+HETATM 1916  H1  HOH A 639      10.278  18.124  27.060  1.00  0.00           H  
+HETATM 1917  H2  HOH A 639       9.206  17.545  27.960  1.00  0.00           H  
+HETATM 1918  O   HOH A 640      44.377  35.788  48.989  1.00  0.00           O  
+HETATM 1919  H1  HOH A 640      44.632  34.933  48.642  1.00  0.00           H  
+HETATM 1920  H2  HOH A 640      43.430  35.728  49.105  1.00  0.00           H  
+HETATM 1921  O   HOH A 641      37.550  11.863  44.230  1.00  0.00           O  
+HETATM 1922  H1  HOH A 641      36.904  11.477  43.639  1.00  0.00           H  
+HETATM 1923  H2  HOH A 641      37.711  12.736  43.877  1.00  0.00           H  
+HETATM 1924  O   HOH A 642      28.947  27.155  39.434  1.00  0.00           O  
+HETATM 1925  H1  HOH A 642      29.214  27.059  38.519  1.00  0.00           H  
+HETATM 1926  H2  HOH A 642      28.513  26.330  39.646  1.00  0.00           H  
+HETATM 1927  O   HOH A 643      39.390  20.309  32.622  1.00  0.00           O  
+HETATM 1928  H1  HOH A 643      39.514  19.808  33.429  1.00  0.00           H  
+HETATM 1929  H2  HOH A 643      40.173  20.851  32.551  1.00  0.00           H  
+HETATM 1930  O   HOH A 644      14.942  38.119   3.327  1.00  0.00           O  
+HETATM 1931  H1  HOH A 644      14.764  37.435   2.680  1.00  0.00           H  
+HETATM 1932  H2  HOH A 644      14.454  38.879   3.014  1.00  0.00           H  
+HETATM 1933  O   HOH A 645       9.338  29.178  15.056  1.00  0.00           O  
+HETATM 1934  H1  HOH A 645       9.965  29.821  14.726  1.00  0.00           H  
+HETATM 1935  H2  HOH A 645       9.178  28.595  14.316  1.00  0.00           H  
+HETATM 1936  O   HOH A 646      11.493  17.052  23.104  1.00  0.00           O  
+HETATM 1937  H1  HOH A 646      10.892  17.792  23.200  1.00  0.00           H  
+HETATM 1938  H2  HOH A 646      12.079  17.307  22.395  1.00  0.00           H  
+HETATM 1939  O   HOH A 647      43.693  10.910  40.845  1.00  0.00           O  
+HETATM 1940  H1  HOH A 647      43.198  10.237  40.379  1.00  0.00           H  
+HETATM 1941  H2  HOH A 647      44.542  10.934  40.407  1.00  0.00           H  
+HETATM 1942  O   HOH A 648      37.168   1.888   9.586  1.00  0.00           O  
+HETATM 1943  H1  HOH A 648      37.236   2.202  10.488  1.00  0.00           H  
+HETATM 1944  H2  HOH A 648      36.804   2.626   9.100  1.00  0.00           H  
+HETATM 1945  O   HOH A 649      46.738  37.997  43.082  1.00  0.00           O  
+HETATM 1946  H1  HOH A 649      46.004  38.562  42.841  1.00  0.00           H  
+HETATM 1947  H2  HOH A 649      47.512  38.548  42.976  1.00  0.00           H  
+HETATM 1948  O   HOH A 650      46.208  17.678  10.732  1.00  0.00           O  
+HETATM 1949  H1  HOH A 650      47.143  17.726  10.932  1.00  0.00           H  
+HETATM 1950  H2  HOH A 650      45.784  18.149  11.446  1.00  0.00           H  
+HETATM 1951  O   HOH A 651      41.766  13.899  19.741  1.00  0.00           O  
+HETATM 1952  H1  HOH A 651      42.052  13.874  18.827  1.00  0.00           H  
+HETATM 1953  H2  HOH A 651      42.216  13.165  20.155  1.00  0.00           H  
+HETATM 1954  O   HOH A 652      25.219  46.663  38.510  1.00  0.00           O  
+HETATM 1955  H1  HOH A 652      25.786  47.404  38.723  1.00  0.00           H  
+HETATM 1956  H2  HOH A 652      24.772  46.457  39.329  1.00  0.00           H  
+HETATM 1957  O   HOH A 653       2.976   2.818   5.855  1.00  0.00           O  
+HETATM 1958  H1  HOH A 653       3.095   1.919   6.163  1.00  0.00           H  
+HETATM 1959  H2  HOH A 653       3.405   3.359   6.515  1.00  0.00           H  
+HETATM 1960  O   HOH A 654      35.623   6.717  35.278  1.00  0.00           O  
+HETATM 1961  H1  HOH A 654      36.183   6.249  35.898  1.00  0.00           H  
+HETATM 1962  H2  HOH A 654      35.915   6.422  34.418  1.00  0.00           H  
+HETATM 1963  O   HOH A 655       6.115  43.669   6.805  1.00  0.00           O  
+HETATM 1964  H1  HOH A 655       5.188  43.708   7.041  1.00  0.00           H  
+HETATM 1965  H2  HOH A 655       6.244  42.780   6.479  1.00  0.00           H  
+HETATM 1966  O   HOH A 656      49.853   7.952  14.899  1.00  0.00           O  
+HETATM 1967  H1  HOH A 656      49.962   7.946  13.948  1.00  0.00           H  
+HETATM 1968  H2  HOH A 656      49.992   8.863  15.153  1.00  0.00           H  
+HETATM 1969  O   HOH A 657      14.113  19.103  24.950  1.00  0.00           O  
+HETATM 1970  H1  HOH A 657      15.025  19.391  24.984  1.00  0.00           H  
+HETATM 1971  H2  HOH A 657      13.858  18.999  25.865  1.00  0.00           H  
+HETATM 1972  O   HOH A 658      32.619  16.909  10.029  1.00  0.00           O  
+HETATM 1973  H1  HOH A 658      32.192  17.762  10.105  1.00  0.00           H  
+HETATM 1974  H2  HOH A 658      33.250  16.891  10.746  1.00  0.00           H  
+HETATM 1975  O   HOH A 659      44.394   9.465  31.936  1.00  0.00           O  
+HETATM 1976  H1  HOH A 659      43.613   9.755  32.407  1.00  0.00           H  
+HETATM 1977  H2  HOH A 659      45.102   9.537  32.573  1.00  0.00           H  
+HETATM 1978  O   HOH A 660      16.446  17.280   2.835  1.00  0.00           O  
+HETATM 1979  H1  HOH A 660      15.508  17.470   2.838  1.00  0.00           H  
+HETATM 1980  H2  HOH A 660      16.847  18.030   3.272  1.00  0.00           H  
+HETATM 1981  O   HOH A 661      43.675  22.346  10.713  1.00  0.00           O  
+HETATM 1982  H1  HOH A 661      43.911  22.137  11.617  1.00  0.00           H  
+HETATM 1983  H2  HOH A 661      43.199  23.172  10.772  1.00  0.00           H  
+HETATM 1984  O   HOH A 662      34.447  23.706   7.240  1.00  0.00           O  
+HETATM 1985  H1  HOH A 662      33.821  23.356   6.606  1.00  0.00           H  
+HETATM 1986  H2  HOH A 662      34.699  24.557   6.886  1.00  0.00           H  
+HETATM 1987  O   HOH A 663      19.789  42.639   9.762  1.00  0.00           O  
+HETATM 1988  H1  HOH A 663      19.425  43.377   9.272  1.00  0.00           H  
+HETATM 1989  H2  HOH A 663      19.173  41.923   9.614  1.00  0.00           H  
+HETATM 1990  O   HOH A 664      41.258  30.412   1.062  1.00  0.00           O  
+HETATM 1991  H1  HOH A 664      41.181  29.458   1.078  1.00  0.00           H  
+HETATM 1992  H2  HOH A 664      40.506  30.707   0.553  1.00  0.00           H  
+HETATM 1993  O   HOH A 665      14.100  23.114   1.638  1.00  0.00           O  
+HETATM 1994  H1  HOH A 665      14.346  23.584   0.841  1.00  0.00           H  
+HETATM 1995  H2  HOH A 665      13.245  23.471   1.874  1.00  0.00           H  
+HETATM 1996  O   HOH A 666      48.735  33.295  11.400  1.00  0.00           O  
+HETATM 1997  H1  HOH A 666      47.813  33.438  11.185  1.00  0.00           H  
+HETATM 1998  H2  HOH A 666      48.762  33.290  12.355  1.00  0.00           H  
+HETATM 1999  O   HOH A 667      34.142  45.470  21.182  1.00  0.00           O  
+HETATM 2000  H1  HOH A 667      33.474  44.989  21.673  1.00  0.00           H  
+HETATM 2001  H2  HOH A 667      34.508  44.826  20.579  1.00  0.00           H  
+HETATM 2002  O   HOH A 668      49.395  13.527  13.754  1.00  0.00           O  
+HETATM 2003  H1  HOH A 668      48.604  13.581  14.291  1.00  0.00           H  
+HETATM 2004  H2  HOH A 668      50.000  12.996  14.267  1.00  0.00           H  
+HETATM 2005  O   HOH A 669       4.646  42.040  30.148  1.00  0.00           O  
+HETATM 2006  H1  HOH A 669       4.424  41.170  30.479  1.00  0.00           H  
+HETATM 2007  H2  HOH A 669       5.236  42.406  30.805  1.00  0.00           H  
+HETATM 2008  O   HOH A 670      42.249  41.283  10.648  1.00  0.00           O  
+HETATM 2009  H1  HOH A 670      42.066  42.061  10.122  1.00  0.00           H  
+HETATM 2010  H2  HOH A 670      42.874  40.782  10.128  1.00  0.00           H  
+HETATM 2011  O   HOH A 671      10.918  47.742  25.071  1.00  0.00           O  
+HETATM 2012  H1  HOH A 671      11.644  47.118  25.082  1.00  0.00           H  
+HETATM 2013  H2  HOH A 671      10.305  47.387  24.430  1.00  0.00           H  
+HETATM 2014  O   HOH A 672      14.830  31.879  14.002  1.00  0.00           O  
+HETATM 2015  H1  HOH A 672      14.247  32.323  13.385  1.00  0.00           H  
+HETATM 2016  H2  HOH A 672      15.707  32.017  13.648  1.00  0.00           H  
+HETATM 2017  O   HOH A 673      36.408  43.215  14.447  1.00  0.00           O  
+HETATM 2018  H1  HOH A 673      36.228  44.155  14.407  1.00  0.00           H  
+HETATM 2019  H2  HOH A 673      36.074  42.942  15.300  1.00  0.00           H  
+HETATM 2020  O   HOH A 674      11.124   7.801  14.731  1.00  0.00           O  
+HETATM 2021  H1  HOH A 674      10.581   7.221  15.266  1.00  0.00           H  
+HETATM 2022  H2  HOH A 674      10.566   8.555  14.548  1.00  0.00           H  
+HETATM 2023  O   HOH A 675       3.642   8.864  46.911  1.00  0.00           O  
+HETATM 2024  H1  HOH A 675       3.802   9.725  46.525  1.00  0.00           H  
+HETATM 2025  H2  HOH A 675       4.141   8.259  46.365  1.00  0.00           H  
+HETATM 2026  O   HOH A 676      29.457  37.642   0.515  1.00  0.00           O  
+HETATM 2027  H1  HOH A 676      30.227  37.504   1.068  1.00  0.00           H  
+HETATM 2028  H2  HOH A 676      28.754  37.847   1.128  1.00  0.00           H  
+HETATM 2029  O   HOH A 677      36.426   2.248   1.135  1.00  0.00           O  
+HETATM 2030  H1  HOH A 677      36.324   2.987   1.735  1.00  0.00           H  
+HETATM 2031  H2  HOH A 677      36.363   2.634   0.264  1.00  0.00           H  
+HETATM 2032  O   HOH A 678      12.113  29.214  45.641  1.00  0.00           O  
+HETATM 2033  H1  HOH A 678      11.274  29.624  45.430  1.00  0.00           H  
+HETATM 2034  H2  HOH A 678      11.885  28.458  46.178  1.00  0.00           H  
+HETATM 2035  O   HOH A 679      33.435  17.217  47.799  1.00  0.00           O  
+HETATM 2036  H1  HOH A 679      32.995  16.443  48.152  1.00  0.00           H  
+HETATM 2037  H2  HOH A 679      34.163  17.374  48.397  1.00  0.00           H  
+HETATM 2038  O   HOH A 680      40.136  47.789  19.151  1.00  0.00           O  
+HETATM 2039  H1  HOH A 680      40.572  47.071  18.691  1.00  0.00           H  
+HETATM 2040  H2  HOH A 680      40.842  48.258  19.592  1.00  0.00           H  
+HETATM 2041  O   HOH A 681      35.510   1.256  17.497  1.00  0.00           O  
+HETATM 2042  H1  HOH A 681      35.673   2.146  17.810  1.00  0.00           H  
+HETATM 2043  H2  HOH A 681      34.760   1.339  16.911  1.00  0.00           H  
+HETATM 2044  O   HOH A 682      12.129  46.367  20.203  1.00  0.00           O  
+HETATM 2045  H1  HOH A 682      12.668  45.583  20.100  1.00  0.00           H  
+HETATM 2046  H2  HOH A 682      11.368  46.074  20.701  1.00  0.00           H  
+HETATM 2047  O   HOH A 683      17.849  41.719  28.580  1.00  0.00           O  
+HETATM 2048  H1  HOH A 683      17.149  41.542  29.209  1.00  0.00           H  
+HETATM 2049  H2  HOH A 683      18.609  41.257  28.928  1.00  0.00           H  
+HETATM 2050  O   HOH A 684      45.785   2.292  14.024  1.00  0.00           O  
+HETATM 2051  H1  HOH A 684      45.894   2.895  14.760  1.00  0.00           H  
+HETATM 2052  H2  HOH A 684      45.506   1.471  14.425  1.00  0.00           H  
+HETATM 2053  O   HOH A 685      44.260  30.365  17.182  1.00  0.00           O  
+HETATM 2054  H1  HOH A 685      43.406  30.446  17.607  1.00  0.00           H  
+HETATM 2055  H2  HOH A 685      44.868  30.180  17.896  1.00  0.00           H  
+HETATM 2056  O   HOH A 686       2.593  37.561  14.972  1.00  0.00           O  
+HETATM 2057  H1  HOH A 686       2.494  37.608  14.021  1.00  0.00           H  
+HETATM 2058  H2  HOH A 686       3.477  37.227  15.107  1.00  0.00           H  
+HETATM 2059  O   HOH A 687      13.298  49.057  36.507  1.00  0.00           O  
+HETATM 2060  H1  HOH A 687      13.999  48.984  35.860  1.00  0.00           H  
+HETATM 2061  H2  HOH A 687      12.674  48.375  36.264  1.00  0.00           H  
+HETATM 2062  O   HOH A 688      39.340  28.871  29.028  1.00  0.00           O  
+HETATM 2063  H1  HOH A 688      39.473  28.233  28.327  1.00  0.00           H  
+HETATM 2064  H2  HOH A 688      40.162  28.871  29.515  1.00  0.00           H  
+HETATM 2065  O   HOH A 689       5.437  20.777  43.524  1.00  0.00           O  
+HETATM 2066  H1  HOH A 689       4.544  21.020  43.282  1.00  0.00           H  
+HETATM 2067  H2  HOH A 689       5.974  21.066  42.789  1.00  0.00           H  
+HETATM 2068  O   HOH A 690      21.134  40.858  39.231  1.00  0.00           O  
+HETATM 2069  H1  HOH A 690      22.083  40.980  39.186  1.00  0.00           H  
+HETATM 2070  H2  HOH A 690      20.920  40.344  38.455  1.00  0.00           H  
+HETATM 2071  O   HOH A 691      28.054  33.032  32.575  1.00  0.00           O  
+HETATM 2072  H1  HOH A 691      27.871  33.968  32.493  1.00  0.00           H  
+HETATM 2073  H2  HOH A 691      28.802  32.881  31.999  1.00  0.00           H  
+HETATM 2074  O   HOH A 692      20.746  29.309  37.555  1.00  0.00           O  
+HETATM 2075  H1  HOH A 692      21.374  29.765  38.115  1.00  0.00           H  
+HETATM 2076  H2  HOH A 692      19.894  29.658  37.812  1.00  0.00           H  
+HETATM 2077  O   HOH A 693      22.164  26.905  -0.023  1.00  0.00           O  
+HETATM 2078  H1  HOH A 693      22.214  26.092   0.481  1.00  0.00           H  
+HETATM 2079  H2  HOH A 693      22.882  27.440   0.311  1.00  0.00           H  
+HETATM 2080  O   HOH A 694       1.390   1.849  21.138  1.00  0.00           O  
+HETATM 2081  H1  HOH A 694       2.310   1.925  21.394  1.00  0.00           H  
+HETATM 2082  H2  HOH A 694       1.203   2.658  20.666  1.00  0.00           H  
+HETATM 2083  O   HOH A 695       8.995  15.955   1.329  1.00  0.00           O  
+HETATM 2084  H1  HOH A 695       8.206  16.224   1.799  1.00  0.00           H  
+HETATM 2085  H2  HOH A 695       9.471  16.768   1.170  1.00  0.00           H  
+HETATM 2086  O   HOH A 696      45.806  23.015   6.976  1.00  0.00           O  
+HETATM 2087  H1  HOH A 696      45.235  23.450   6.342  1.00  0.00           H  
+HETATM 2088  H2  HOH A 696      45.212  22.526   7.541  1.00  0.00           H  
+HETATM 2089  O   HOH A 697      48.670   2.953   0.673  1.00  0.00           O  
+HETATM 2090  H1  HOH A 697      47.968   2.824   0.036  1.00  0.00           H  
+HETATM 2091  H2  HOH A 697      49.041   3.806   0.455  1.00  0.00           H  
+HETATM 2092  O   HOH A 698      44.944  37.743  46.113  1.00  0.00           O  
+HETATM 2093  H1  HOH A 698      44.381  36.983  46.260  1.00  0.00           H  
+HETATM 2094  H2  HOH A 698      45.475  37.808  46.904  1.00  0.00           H  
+HETATM 2095  O   HOH A 699      12.933  37.517  46.487  1.00  0.00           O  
+HETATM 2096  H1  HOH A 699      12.997  38.367  46.052  1.00  0.00           H  
+HETATM 2097  H2  HOH A 699      12.866  37.726  47.417  1.00  0.00           H  
+HETATM 2098  O   HOH A 700       5.759   9.682  12.948  1.00  0.00           O  
+HETATM 2099  H1  HOH A 700       5.645   8.740  12.819  1.00  0.00           H  
+HETATM 2100  H2  HOH A 700       5.029  10.080  12.477  1.00  0.00           H  
+HETATM 2101  O   HOH A 701      39.652   7.766   7.707  1.00  0.00           O  
+HETATM 2102  H1  HOH A 701      40.297   7.447   7.075  1.00  0.00           H  
+HETATM 2103  H2  HOH A 701      38.814   7.441   7.382  1.00  0.00           H  
+HETATM 2104  O   HOH A 702      39.882   8.929  20.645  1.00  0.00           O  
+HETATM 2105  H1  HOH A 702      40.451   9.698  20.643  1.00  0.00           H  
+HETATM 2106  H2  HOH A 702      39.332   9.033  19.871  1.00  0.00           H  
+HETATM 2107  O   HOH A 703      39.042  48.120  30.826  1.00  0.00           O  
+HETATM 2108  H1  HOH A 703      39.528  47.462  31.324  1.00  0.00           H  
+HETATM 2109  H2  HOH A 703      39.689  48.506  30.239  1.00  0.00           H  
+HETATM 2110  O   HOH A 704      44.162  29.503  14.244  1.00  0.00           O  
+HETATM 2111  H1  HOH A 704      43.396  28.946  14.105  1.00  0.00           H  
+HETATM 2112  H2  HOH A 704      44.341  29.437  15.180  1.00  0.00           H  
+HETATM 2113  O   HOH A 705      31.796   2.870  11.342  1.00  0.00           O  
+HETATM 2114  H1  HOH A 705      31.765   1.914  11.321  1.00  0.00           H  
+HETATM 2115  H2  HOH A 705      31.310   3.111  12.128  1.00  0.00           H  
+HETATM 2116  O   HOH A 706       9.025  43.826  25.656  1.00  0.00           O  
+HETATM 2117  H1  HOH A 706       9.229  43.897  26.589  1.00  0.00           H  
+HETATM 2118  H2  HOH A 706       8.389  44.520  25.494  1.00  0.00           H  
+HETATM 2119  O   HOH A 707      49.995  32.335  45.900  1.00  0.00           O  
+HETATM 2120  H1  HOH A 707      49.798  33.247  46.114  1.00  0.00           H  
+HETATM 2121  H2  HOH A 707      49.765  31.847  46.689  1.00  0.00           H  
+HETATM 2122  O   HOH A 708      31.609  36.653  45.847  1.00  0.00           O  
+HETATM 2123  H1  HOH A 708      31.496  36.576  46.795  1.00  0.00           H  
+HETATM 2124  H2  HOH A 708      30.999  37.342  45.588  1.00  0.00           H  
+HETATM 2125  O   HOH A 709      49.993  37.560  44.753  1.00  0.00           O  
+HETATM 2126  H1  HOH A 709      49.623  37.816  45.598  1.00  0.00           H  
+HETATM 2127  H2  HOH A 709      49.802  36.627  44.679  1.00  0.00           H  
+HETATM 2128  O   HOH A 710      48.477  23.282  29.410  1.00  0.00           O  
+HETATM 2129  H1  HOH A 710      48.121  23.246  28.522  1.00  0.00           H  
+HETATM 2130  H2  HOH A 710      48.112  22.516  29.848  1.00  0.00           H  
+HETATM 2131  O   HOH A 711      19.313  33.898  13.779  1.00  0.00           O  
+HETATM 2132  H1  HOH A 711      19.940  34.500  14.181  1.00  0.00           H  
+HETATM 2133  H2  HOH A 711      18.628  34.463  13.426  1.00  0.00           H  
+HETATM 2134  O   HOH A 712       0.916  28.309  27.775  1.00  0.00           O  
+HETATM 2135  H1  HOH A 712       0.195  28.585  27.209  1.00  0.00           H  
+HETATM 2136  H2  HOH A 712       1.699  28.663  27.358  1.00  0.00           H  
+HETATM 2137  O   HOH A 713      46.073   0.270  45.689  1.00  0.00           O  
+HETATM 2138  H1  HOH A 713      46.796   0.140  45.075  1.00  0.00           H  
+HETATM 2139  H2  HOH A 713      46.491   0.341  46.545  1.00  0.00           H  
+HETATM 2140  O   HOH A 714      33.502  16.407  34.473  1.00  0.00           O  
+HETATM 2141  H1  HOH A 714      32.762  16.998  34.336  1.00  0.00           H  
+HETATM 2142  H2  HOH A 714      33.111  15.608  34.824  1.00  0.00           H  
+HETATM 2143  O   HOH A 715      37.744  48.653  19.725  1.00  0.00           O  
+HETATM 2144  H1  HOH A 715      37.757  47.704  19.851  1.00  0.00           H  
+HETATM 2145  H2  HOH A 715      37.379  48.776  18.851  1.00  0.00           H  
+HETATM 2146  O   HOH A 716      43.778  26.954   8.389  1.00  0.00           O  
+HETATM 2147  H1  HOH A 716      43.308  26.270   8.867  1.00  0.00           H  
+HETATM 2148  H2  HOH A 716      44.389  27.318   9.027  1.00  0.00           H  
+HETATM 2149  O   HOH A 717      14.459  15.926  17.768  1.00  0.00           O  
+HETATM 2150  H1  HOH A 717      13.685  16.233  17.294  1.00  0.00           H  
+HETATM 2151  H2  HOH A 717      15.186  16.408  17.379  1.00  0.00           H  
+HETATM 2152  O   HOH A 718      41.233   4.813  37.109  1.00  0.00           O  
+HETATM 2153  H1  HOH A 718      41.053   5.561  36.540  1.00  0.00           H  
+HETATM 2154  H2  HOH A 718      42.086   4.491  36.823  1.00  0.00           H  
+HETATM 2155  O   HOH A 719       8.999  41.126  44.282  1.00  0.00           O  
+HETATM 2156  H1  HOH A 719       9.135  41.846  44.897  1.00  0.00           H  
+HETATM 2157  H2  HOH A 719       8.255  40.643  44.635  1.00  0.00           H  
+HETATM 2158  O   HOH A 720      48.749  41.768  39.496  1.00  0.00           O  
+HETATM 2159  H1  HOH A 720      48.447  41.723  40.403  1.00  0.00           H  
+HETATM 2160  H2  HOH A 720      48.016  41.437  38.981  1.00  0.00           H  
+HETATM 2161  O   HOH A 721      27.472  47.130  46.836  1.00  0.00           O  
+HETATM 2162  H1  HOH A 721      27.389  46.873  47.755  1.00  0.00           H  
+HETATM 2163  H2  HOH A 721      27.625  46.311  46.369  1.00  0.00           H  
+HETATM 2164  O   HOH A 722      17.579  14.773  32.164  1.00  0.00           O  
+HETATM 2165  H1  HOH A 722      18.198  15.151  32.790  1.00  0.00           H  
+HETATM 2166  H2  HOH A 722      17.338  15.501  31.594  1.00  0.00           H  
+HETATM 2167  O   HOH A 723      41.820   4.168  45.855  1.00  0.00           O  
+HETATM 2168  H1  HOH A 723      41.878   4.123  46.809  1.00  0.00           H  
+HETATM 2169  H2  HOH A 723      41.965   5.090  45.647  1.00  0.00           H  
+HETATM 2170  O   HOH A 724      20.008  26.275  34.315  1.00  0.00           O  
+HETATM 2171  H1  HOH A 724      20.760  26.061  34.867  1.00  0.00           H  
+HETATM 2172  H2  HOH A 724      20.207  27.139  33.959  1.00  0.00           H  
+HETATM 2173  O   HOH A 725      18.305  11.773  32.788  1.00  0.00           O  
+HETATM 2174  H1  HOH A 725      18.084  11.292  33.586  1.00  0.00           H  
+HETATM 2175  H2  HOH A 725      19.187  12.106  32.943  1.00  0.00           H  
+HETATM 2176  O   HOH A 726      12.355  47.687  30.524  1.00  0.00           O  
+HETATM 2177  H1  HOH A 726      12.415  48.450  31.100  1.00  0.00           H  
+HETATM 2178  H2  HOH A 726      11.782  47.966  29.812  1.00  0.00           H  
+HETATM 2179  O   HOH A 727      17.088   5.550   3.148  1.00  0.00           O  
+HETATM 2180  H1  HOH A 727      16.904   6.486   3.233  1.00  0.00           H  
+HETATM 2181  H2  HOH A 727      17.342   5.274   4.027  1.00  0.00           H  
+HETATM 2182  O   HOH A 728       1.148  21.615  43.500  1.00  0.00           O  
+HETATM 2183  H1  HOH A 728       2.051  21.742  43.210  1.00  0.00           H  
+HETATM 2184  H2  HOH A 728       0.702  21.238  42.743  1.00  0.00           H  
+HETATM 2185  O   HOH A 729       4.538  13.083  46.799  1.00  0.00           O  
+HETATM 2186  H1  HOH A 729       3.954  12.907  46.061  1.00  0.00           H  
+HETATM 2187  H2  HOH A 729       4.522  12.279  47.316  1.00  0.00           H  
+HETATM 2188  O   HOH A 730      32.061  36.172   9.879  1.00  0.00           O  
+HETATM 2189  H1  HOH A 730      32.704  36.761   9.484  1.00  0.00           H  
+HETATM 2190  H2  HOH A 730      32.309  35.302   9.573  1.00  0.00           H  
+HETATM 2191  O   HOH A 731      38.527  36.455  13.944  1.00  0.00           O  
+HETATM 2192  H1  HOH A 731      39.473  36.477  13.804  1.00  0.00           H  
+HETATM 2193  H2  HOH A 731      38.190  37.190  13.435  1.00  0.00           H  
+HETATM 2194  O   HOH A 732      30.308  31.432  37.421  1.00  0.00           O  
+HETATM 2195  H1  HOH A 732      30.323  32.287  37.853  1.00  0.00           H  
+HETATM 2196  H2  HOH A 732      29.439  31.083  37.605  1.00  0.00           H  
+HETATM 2197  O   HOH A 733      41.130  31.712  35.138  1.00  0.00           O  
+HETATM 2198  H1  HOH A 733      41.730  31.286  35.751  1.00  0.00           H  
+HETATM 2199  H2  HOH A 733      41.697  32.083  34.465  1.00  0.00           H  
+HETATM 2200  O   HOH A 734      40.599  42.231  15.884  1.00  0.00           O  
+HETATM 2201  H1  HOH A 734      40.236  41.346  15.839  1.00  0.00           H  
+HETATM 2202  H2  HOH A 734      41.218  42.202  16.611  1.00  0.00           H  
+HETATM 2203  O   HOH A 735      41.181   9.986  34.642  1.00  0.00           O  
+HETATM 2204  H1  HOH A 735      41.053   9.250  35.240  1.00  0.00           H  
+HETATM 2205  H2  HOH A 735      42.033  10.346  34.881  1.00  0.00           H  
+HETATM 2206  O   HOH A 736      19.262  10.420  15.110  1.00  0.00           O  
+HETATM 2207  H1  HOH A 736      18.321  10.593  15.072  1.00  0.00           H  
+HETATM 2208  H2  HOH A 736      19.634  10.953  14.410  1.00  0.00           H  
+HETATM 2209  O   HOH A 737       3.639   7.841  49.619  1.00  0.00           O  
+HETATM 2210  H1  HOH A 737       3.107   8.542  49.242  1.00  0.00           H  
+HETATM 2211  H2  HOH A 737       3.061   7.081  49.635  1.00  0.00           H  
+HETATM 2212  O   HOH A 738      40.257  22.642  27.615  1.00  0.00           O  
+HETATM 2213  H1  HOH A 738      39.933  22.054  28.298  1.00  0.00           H  
+HETATM 2214  H2  HOH A 738      39.878  23.492  27.828  1.00  0.00           H  
+HETATM 2215  O   HOH A 739      44.675  40.151  31.329  1.00  0.00           O  
+HETATM 2216  H1  HOH A 739      44.528  40.877  30.723  1.00  0.00           H  
+HETATM 2217  H2  HOH A 739      45.341  39.613  30.906  1.00  0.00           H  
+HETATM 2218  O   HOH A 740       1.095   5.808  29.999  1.00  0.00           O  
+HETATM 2219  H1  HOH A 740       1.880   6.300  30.244  1.00  0.00           H  
+HETATM 2220  H2  HOH A 740       0.367   6.359  30.281  1.00  0.00           H  
+HETATM 2221  O   HOH A 741      25.737  11.787  32.253  1.00  0.00           O  
+HETATM 2222  H1  HOH A 741      25.360  12.083  31.424  1.00  0.00           H  
+HETATM 2223  H2  HOH A 741      26.678  11.920  32.152  1.00  0.00           H  
+HETATM 2224  O   HOH A 742      22.313   7.993  30.512  1.00  0.00           O  
+HETATM 2225  H1  HOH A 742      23.077   7.447  30.701  1.00  0.00           H  
+HETATM 2226  H2  HOH A 742      22.155   8.475  31.322  1.00  0.00           H  
+HETATM 2227  O   HOH A 743      37.368  27.126  40.997  1.00  0.00           O  
+HETATM 2228  H1  HOH A 743      37.213  27.505  40.131  1.00  0.00           H  
+HETATM 2229  H2  HOH A 743      36.683  27.498  41.549  1.00  0.00           H  
+HETATM 2230  O   HOH A 744       6.312  35.029  13.696  1.00  0.00           O  
+HETATM 2231  H1  HOH A 744       5.676  34.390  13.372  1.00  0.00           H  
+HETATM 2232  H2  HOH A 744       6.191  35.031  14.643  1.00  0.00           H  
+HETATM 2233  O   HOH A 745       8.069  11.443  24.316  1.00  0.00           O  
+HETATM 2234  H1  HOH A 745       7.546  10.730  24.685  1.00  0.00           H  
+HETATM 2235  H2  HOH A 745       8.904  11.038  24.090  1.00  0.00           H  
+HETATM 2236  O   HOH A 746      43.433  22.032  37.973  1.00  0.00           O  
+HETATM 2237  H1  HOH A 746      42.798  21.337  38.146  1.00  0.00           H  
+HETATM 2238  H2  HOH A 746      42.929  22.717  37.537  1.00  0.00           H  
+HETATM 2239  O   HOH A 747       8.734   8.072  34.721  1.00  0.00           O  
+HETATM 2240  H1  HOH A 747       8.860   8.782  34.090  1.00  0.00           H  
+HETATM 2241  H2  HOH A 747       9.428   7.447  34.522  1.00  0.00           H  
+HETATM 2242  O   HOH A 748       3.587  44.151  47.569  1.00  0.00           O  
+HETATM 2243  H1  HOH A 748       3.093  44.805  47.074  1.00  0.00           H  
+HETATM 2244  H2  HOH A 748       2.920  43.620  48.000  1.00  0.00           H  
+HETATM 2245  O   HOH A 749      42.549  24.984  22.501  1.00  0.00           O  
+HETATM 2246  H1  HOH A 749      41.697  24.837  22.913  1.00  0.00           H  
+HETATM 2247  H2  HOH A 749      43.116  24.310  22.871  1.00  0.00           H  
+HETATM 2248  O   HOH A 750       3.746   7.573  41.349  1.00  0.00           O  
+HETATM 2249  H1  HOH A 750       2.799   7.703  41.306  1.00  0.00           H  
+HETATM 2250  H2  HOH A 750       3.863   6.851  41.964  1.00  0.00           H  
+HETATM 2251  O   HOH A 751      42.713  33.122  46.818  1.00  0.00           O  
+HETATM 2252  H1  HOH A 751      43.509  33.150  47.349  1.00  0.00           H  
+HETATM 2253  H2  HOH A 751      42.569  34.028  46.551  1.00  0.00           H  
+HETATM 2254  O   HOH A 752      44.296  19.826   5.417  1.00  0.00           O  
+HETATM 2255  H1  HOH A 752      43.853  20.639   5.660  1.00  0.00           H  
+HETATM 2256  H2  HOH A 752      43.624  19.306   4.979  1.00  0.00           H  
+HETATM 2257  O   HOH A 753      39.198   1.703   4.425  1.00  0.00           O  
+HETATM 2258  H1  HOH A 753      39.720   1.728   5.228  1.00  0.00           H  
+HETATM 2259  H2  HOH A 753      38.579   2.424   4.518  1.00  0.00           H  
+HETATM 2260  O   HOH A 754      37.647  19.930  28.224  1.00  0.00           O  
+HETATM 2261  H1  HOH A 754      38.250  19.374  27.731  1.00  0.00           H  
+HETATM 2262  H2  HOH A 754      37.103  20.347  27.558  1.00  0.00           H  
+HETATM 2263  O   HOH A 755      24.846   6.093  15.324  1.00  0.00           O  
+HETATM 2264  H1  HOH A 755      24.338   5.350  15.650  1.00  0.00           H  
+HETATM 2265  H2  HOH A 755      25.688   6.024  15.769  1.00  0.00           H  
+HETATM 2266  O   HOH A 756      21.785   9.006  39.563  1.00  0.00           O  
+HETATM 2267  H1  HOH A 756      22.397   8.626  38.932  1.00  0.00           H  
+HETATM 2268  H2  HOH A 756      20.920   8.769  39.233  1.00  0.00           H  
+HETATM 2269  O   HOH A 757       3.785  34.422  16.587  1.00  0.00           O  
+HETATM 2270  H1  HOH A 757       3.163  34.072  15.948  1.00  0.00           H  
+HETATM 2271  H2  HOH A 757       4.618  34.011  16.362  1.00  0.00           H  
+HETATM 2272  O   HOH A 758      23.242  28.769  43.391  1.00  0.00           O  
+HETATM 2273  H1  HOH A 758      22.861  28.756  44.269  1.00  0.00           H  
+HETATM 2274  H2  HOH A 758      23.233  29.690  43.137  1.00  0.00           H  
+HETATM 2275  O   HOH A 759      14.099  15.526   6.194  1.00  0.00           O  
+HETATM 2276  H1  HOH A 759      15.000  15.457   6.512  1.00  0.00           H  
+HETATM 2277  H2  HOH A 759      13.854  14.632   5.966  1.00  0.00           H  
+HETATM 2278  O   HOH A 760       7.070  26.881  10.724  1.00  0.00           O  
+HETATM 2279  H1  HOH A 760       7.067  27.126   9.798  1.00  0.00           H  
+HETATM 2280  H2  HOH A 760       7.882  26.392  10.842  1.00  0.00           H  
+HETATM 2281  O   HOH A 761      29.994  22.484  46.453  1.00  0.00           O  
+HETATM 2282  H1  HOH A 761      30.185  23.377  46.741  1.00  0.00           H  
+HETATM 2283  H2  HOH A 761      30.068  21.954  47.245  1.00  0.00           H  
+HETATM 2284  O   HOH A 762      14.774  11.032   0.627  1.00  0.00           O  
+HETATM 2285  H1  HOH A 762      15.688  11.271   0.475  1.00  0.00           H  
+HETATM 2286  H2  HOH A 762      14.647  10.230   0.124  1.00  0.00           H  
+HETATM 2287  O   HOH A 763      22.597   6.120  34.268  1.00  0.00           O  
+HETATM 2288  H1  HOH A 763      21.990   5.936  34.986  1.00  0.00           H  
+HETATM 2289  H2  HOH A 763      23.464   6.059  34.664  1.00  0.00           H  
+HETATM 2290  O   HOH A 764      39.941  28.839  40.629  1.00  0.00           O  
+HETATM 2291  H1  HOH A 764      39.999  28.743  41.579  1.00  0.00           H  
+HETATM 2292  H2  HOH A 764      39.624  29.729  40.494  1.00  0.00           H  
+HETATM 2293  O   HOH A 765      35.552  39.265  46.701  1.00  0.00           O  
+HETATM 2294  H1  HOH A 765      34.769  39.454  47.218  1.00  0.00           H  
+HETATM 2295  H2  HOH A 765      35.984  38.554  47.169  1.00  0.00           H  
+HETATM 2296  O   HOH A 766      20.728  39.373  31.026  1.00  0.00           O  
+HETATM 2297  H1  HOH A 766      20.048  39.977  30.727  1.00  0.00           H  
+HETATM 2298  H2  HOH A 766      21.489  39.581  30.487  1.00  0.00           H  
+HETATM 2299  O   HOH A 767       6.891   2.215  36.256  1.00  0.00           O  
+HETATM 2300  H1  HOH A 767       6.018   1.873  36.451  1.00  0.00           H  
+HETATM 2301  H2  HOH A 767       6.926   3.057  36.704  1.00  0.00           H  
+HETATM 2302  O   HOH A 768      38.639  18.167  31.458  1.00  0.00           O  
+HETATM 2303  H1  HOH A 768      38.651  17.546  32.187  1.00  0.00           H  
+HETATM 2304  H2  HOH A 768      39.290  17.830  30.844  1.00  0.00           H  
+HETATM 2305  O   HOH A 769      20.167  23.398  32.250  1.00  0.00           O  
+HETATM 2306  H1  HOH A 769      20.022  22.914  33.064  1.00  0.00           H  
+HETATM 2307  H2  HOH A 769      20.654  22.793  31.693  1.00  0.00           H  
+HETATM 2308  O   HOH A 770      31.153  16.124  22.638  1.00  0.00           O  
+HETATM 2309  H1  HOH A 770      32.050  16.180  22.309  1.00  0.00           H  
+HETATM 2310  H2  HOH A 770      31.104  16.791  23.320  1.00  0.00           H  
+HETATM 2311  O   HOH A 771      28.195  19.364  10.687  1.00  0.00           O  
+HETATM 2312  H1  HOH A 771      27.311  19.002  10.624  1.00  0.00           H  
+HETATM 2313  H2  HOH A 771      28.772  18.621  10.524  1.00  0.00           H  
+HETATM 2314  O   HOH A 772      31.712  40.095  40.571  1.00  0.00           O  
+HETATM 2315  H1  HOH A 772      32.197  40.167  41.393  1.00  0.00           H  
+HETATM 2316  H2  HOH A 772      31.290  39.239  40.613  1.00  0.00           H  
+HETATM 2317  O   HOH A 773      24.176   4.257  39.791  1.00  0.00           O  
+HETATM 2318  H1  HOH A 773      24.589   3.707  40.457  1.00  0.00           H  
+HETATM 2319  H2  HOH A 773      23.507   4.749  40.264  1.00  0.00           H  
+HETATM 2320  O   HOH A 774      49.291  37.439  18.696  1.00  0.00           O  
+HETATM 2321  H1  HOH A 774      48.578  37.843  19.190  1.00  0.00           H  
+HETATM 2322  H2  HOH A 774      49.080  36.507  18.686  1.00  0.00           H  
+HETATM 2323  O   HOH A 775      25.648   7.985   2.159  1.00  0.00           O  
+HETATM 2324  H1  HOH A 775      25.148   7.251   1.799  1.00  0.00           H  
+HETATM 2325  H2  HOH A 775      25.651   8.639   1.463  1.00  0.00           H  
+HETATM 2326  O   HOH A 776      48.633  47.040  49.497  1.00  0.00           O  
+HETATM 2327  H1  HOH A 776      48.026  47.462  48.888  1.00  0.00           H  
+HETATM 2328  H2  HOH A 776      48.692  46.137  49.192  1.00  0.00           H  
+HETATM 2329  O   HOH A 777      10.287  26.298  44.804  1.00  0.00           O  
+HETATM 2330  H1  HOH A 777      11.053  26.864  44.708  1.00  0.00           H  
+HETATM 2331  H2  HOH A 777       9.563  26.808  44.444  1.00  0.00           H  
+HETATM 2332  O   HOH A 778      24.342   7.056  27.777  1.00  0.00           O  
+HETATM 2333  H1  HOH A 778      24.951   6.702  27.128  1.00  0.00           H  
+HETATM 2334  H2  HOH A 778      23.511   6.623  27.590  1.00  0.00           H  
+HETATM 2335  O   HOH A 779      38.086  25.075  46.092  1.00  0.00           O  
+HETATM 2336  H1  HOH A 779      37.895  25.681  46.809  1.00  0.00           H  
+HETATM 2337  H2  HOH A 779      37.689  25.478  45.322  1.00  0.00           H  
+HETATM 2338  O   HOH A 780      14.670  25.725  18.637  1.00  0.00           O  
+HETATM 2339  H1  HOH A 780      14.660  26.394  17.952  1.00  0.00           H  
+HETATM 2340  H2  HOH A 780      15.403  25.157  18.409  1.00  0.00           H  
+HETATM 2341  O   HOH A 781       7.746  36.226  42.015  1.00  0.00           O  
+HETATM 2342  H1  HOH A 781       8.013  36.177  41.097  1.00  0.00           H  
+HETATM 2343  H2  HOH A 781       7.696  37.162  42.202  1.00  0.00           H  
+HETATM 2344  O   HOH A 782      30.020  36.058  20.388  1.00  0.00           O  
+HETATM 2345  H1  HOH A 782      30.303  36.787  19.836  1.00  0.00           H  
+HETATM 2346  H2  HOH A 782      30.812  35.775  20.841  1.00  0.00           H  
+HETATM 2347  O   HOH A 783      49.482  35.565  14.362  1.00  0.00           O  
+HETATM 2348  H1  HOH A 783      48.666  35.545  14.861  1.00  0.00           H  
+HETATM 2349  H2  HOH A 783      50.000  34.844  14.717  1.00  0.00           H  
+HETATM 2350  O   HOH A 784      24.885  30.962  25.217  1.00  0.00           O  
+HETATM 2351  H1  HOH A 784      24.459  31.227  26.032  1.00  0.00           H  
+HETATM 2352  H2  HOH A 784      25.488  30.268  25.474  1.00  0.00           H  
+HETATM 2353  O   HOH A 785      44.056  19.123  20.445  1.00  0.00           O  
+HETATM 2354  H1  HOH A 785      44.269  19.965  20.041  1.00  0.00           H  
+HETATM 2355  H2  HOH A 785      44.162  19.272  21.383  1.00  0.00           H  
+HETATM 2356  O   HOH A 786       3.635  19.810  30.958  1.00  0.00           O  
+HETATM 2357  H1  HOH A 786       4.078  19.157  31.500  1.00  0.00           H  
+HETATM 2358  H2  HOH A 786       2.825  19.385  30.682  1.00  0.00           H  
+HETATM 2359  O   HOH A 787      42.030  49.021   9.716  1.00  0.00           O  
+HETATM 2360  H1  HOH A 787      41.244  49.512   9.477  1.00  0.00           H  
+HETATM 2361  H2  HOH A 787      42.755  49.600   9.488  1.00  0.00           H  
+HETATM 2362  O   HOH A 788      42.792  20.505  25.915  1.00  0.00           O  
+HETATM 2363  H1  HOH A 788      41.954  20.135  25.636  1.00  0.00           H  
+HETATM 2364  H2  HOH A 788      42.673  21.451  25.847  1.00  0.00           H  
+HETATM 2365  O   HOH A 789       1.698  37.965  18.026  1.00  0.00           O  
+HETATM 2366  H1  HOH A 789       1.125  37.627  17.338  1.00  0.00           H  
+HETATM 2367  H2  HOH A 789       1.959  38.831  17.719  1.00  0.00           H  
+HETATM 2368  O   HOH A 790      19.801  45.575   5.682  1.00  0.00           O  
+HETATM 2369  H1  HOH A 790      19.263  46.315   5.964  1.00  0.00           H  
+HETATM 2370  H2  HOH A 790      19.443  44.823   6.151  1.00  0.00           H  
+HETATM 2371  O   HOH A 791      10.954  13.451  12.536  1.00  0.00           O  
+HETATM 2372  H1  HOH A 791      10.414  14.132  12.938  1.00  0.00           H  
+HETATM 2373  H2  HOH A 791      10.379  12.691  12.473  1.00  0.00           H  
+HETATM 2374  O   HOH A 792      32.430  17.781  44.103  1.00  0.00           O  
+HETATM 2375  H1  HOH A 792      31.671  17.325  44.467  1.00  0.00           H  
+HETATM 2376  H2  HOH A 792      32.060  18.515  43.615  1.00  0.00           H  
+HETATM 2377  O   HOH A 793      19.077  37.941  11.675  1.00  0.00           O  
+HETATM 2378  H1  HOH A 793      20.016  38.106  11.588  1.00  0.00           H  
+HETATM 2379  H2  HOH A 793      18.746  38.685  12.173  1.00  0.00           H  
+HETATM 2380  O   HOH A 794       6.145   9.037  43.707  1.00  0.00           O  
+HETATM 2381  H1  HOH A 794       6.933   9.384  44.126  1.00  0.00           H  
+HETATM 2382  H2  HOH A 794       6.106   8.124  43.985  1.00  0.00           H  
+HETATM 2383  O   HOH A 795       7.862  46.917   3.159  1.00  0.00           O  
+HETATM 2384  H1  HOH A 795       7.584  47.651   3.708  1.00  0.00           H  
+HETATM 2385  H2  HOH A 795       7.047  46.511   2.870  1.00  0.00           H  
+HETATM 2386  O   HOH A 796      25.993   3.899  17.079  1.00  0.00           O  
+HETATM 2387  H1  HOH A 796      25.214   3.508  17.475  1.00  0.00           H  
+HETATM 2388  H2  HOH A 796      26.565   4.101  17.818  1.00  0.00           H  
+HETATM 2389  O   HOH A 797      21.937  17.340  31.384  1.00  0.00           O  
+HETATM 2390  H1  HOH A 797      22.461  17.643  32.126  1.00  0.00           H  
+HETATM 2391  H2  HOH A 797      21.046  17.617  31.588  1.00  0.00           H  
+HETATM 2392  O   HOH A 798      34.981  35.106   3.891  1.00  0.00           O  
+HETATM 2393  H1  HOH A 798      34.783  34.312   3.396  1.00  0.00           H  
+HETATM 2394  H2  HOH A 798      34.724  35.822   3.313  1.00  0.00           H  
+HETATM 2395  O   HOH A 799      46.967  32.764  42.668  1.00  0.00           O  
+HETATM 2396  H1  HOH A 799      46.752  32.303  41.857  1.00  0.00           H  
+HETATM 2397  H2  HOH A 799      46.270  33.409  42.771  1.00  0.00           H  
+HETATM 2398  O   HOH A 800      39.012  13.461   7.096  1.00  0.00           O  
+HETATM 2399  H1  HOH A 800      38.509  12.686   6.844  1.00  0.00           H  
+HETATM 2400  H2  HOH A 800      39.810  13.411   6.573  1.00  0.00           H  
+HETATM 2401  O   HOH A 801       8.203  30.704  20.373  1.00  0.00           O  
+HETATM 2402  H1  HOH A 801       7.859  30.020  20.948  1.00  0.00           H  
+HETATM 2403  H2  HOH A 801       7.495  31.342  20.305  1.00  0.00           H  
+HETATM 2404  O   HOH A 802      46.303  38.507   8.775  1.00  0.00           O  
+HETATM 2405  H1  HOH A 802      46.516  39.370   9.131  1.00  0.00           H  
+HETATM 2406  H2  HOH A 802      45.685  38.684   8.068  1.00  0.00           H  
+HETATM 2407  O   HOH A 803      36.402  30.233  19.257  1.00  0.00           O  
+HETATM 2408  H1  HOH A 803      35.497  29.956  19.402  1.00  0.00           H  
+HETATM 2409  H2  HOH A 803      36.929  29.603  19.744  1.00  0.00           H  
+HETATM 2410  O   HOH A 804      12.414  43.206   3.052  1.00  0.00           O  
+HETATM 2411  H1  HOH A 804      13.127  42.588   3.217  1.00  0.00           H  
+HETATM 2412  H2  HOH A 804      12.525  43.464   2.139  1.00  0.00           H  
+HETATM 2413  O   HOH A 805      40.054  39.016  43.847  1.00  0.00           O  
+HETATM 2414  H1  HOH A 805      40.785  39.138  44.454  1.00  0.00           H  
+HETATM 2415  H2  HOH A 805      39.513  39.795  43.962  1.00  0.00           H  
+HETATM 2416  O   HOH A 806      39.828  43.519  28.902  1.00  0.00           O  
+HETATM 2417  H1  HOH A 806      40.180  44.405  28.985  1.00  0.00           H  
+HETATM 2418  H2  HOH A 806      38.894  43.643  28.743  1.00  0.00           H  
+HETATM 2419  O   HOH A 807      27.807   1.027   3.088  1.00  0.00           O  
+HETATM 2420  H1  HOH A 807      27.855   0.170   3.513  1.00  0.00           H  
+HETATM 2421  H2  HOH A 807      28.665   1.144   2.684  1.00  0.00           H  
+HETATM 2422  O   HOH A 808      20.718  27.039  26.802  1.00  0.00           O  
+HETATM 2423  H1  HOH A 808      21.266  27.701  26.379  1.00  0.00           H  
+HETATM 2424  H2  HOH A 808      21.024  26.208  26.444  1.00  0.00           H  
+HETATM 2425  O   HOH A 809      15.864   3.982  44.207  1.00  0.00           O  
+HETATM 2426  H1  HOH A 809      16.666   4.250  44.656  1.00  0.00           H  
+HETATM 2427  H2  HOH A 809      15.227   3.855  44.907  1.00  0.00           H  
+HETATM 2428  O   HOH A 810       7.489  26.389  48.726  1.00  0.00           O  
+HETATM 2429  H1  HOH A 810       7.305  26.814  49.564  1.00  0.00           H  
+HETATM 2430  H2  HOH A 810       7.331  25.461  48.885  1.00  0.00           H  
+HETATM 2431  O   HOH A 811      38.241  14.369  23.454  1.00  0.00           O  
+HETATM 2432  H1  HOH A 811      38.852  13.886  22.898  1.00  0.00           H  
+HETATM 2433  H2  HOH A 811      38.199  15.241  23.065  1.00  0.00           H  
+HETATM 2434  O   HOH A 812      28.542  38.933  21.683  1.00  0.00           O  
+HETATM 2435  H1  HOH A 812      28.048  39.060  22.493  1.00  0.00           H  
+HETATM 2436  H2  HOH A 812      29.316  39.485  21.782  1.00  0.00           H  
+HETATM 2437  O   HOH A 813      44.943  18.926   0.212  1.00  0.00           O  
+HETATM 2438  H1  HOH A 813      44.739  19.857   0.297  1.00  0.00           H  
+HETATM 2439  H2  HOH A 813      45.644  18.773   0.843  1.00  0.00           H  
+HETATM 2440  O   HOH A 814      11.270  40.986   6.911  1.00  0.00           O  
+HETATM 2441  H1  HOH A 814      11.969  40.990   7.565  1.00  0.00           H  
+HETATM 2442  H2  HOH A 814      10.624  41.605   7.244  1.00  0.00           H  
+HETATM 2443  O   HOH A 815       0.590  15.218  25.155  1.00  0.00           O  
+HETATM 2444  H1  HOH A 815       0.586  14.633  24.397  1.00  0.00           H  
+HETATM 2445  H2  HOH A 815       1.053  15.998  24.856  1.00  0.00           H  
+HETATM 2446  O   HOH A 816      44.299   5.399  25.542  1.00  0.00           O  
+HETATM 2447  H1  HOH A 816      45.187   5.244  25.219  1.00  0.00           H  
+HETATM 2448  H2  HOH A 816      43.764   4.738  25.105  1.00  0.00           H  
+HETATM 2449  O   HOH A 817      46.748  11.887  23.908  1.00  0.00           O  
+HETATM 2450  H1  HOH A 817      46.952  12.381  23.113  1.00  0.00           H  
+HETATM 2451  H2  HOH A 817      46.835  10.971  23.652  1.00  0.00           H  
+HETATM 2452  O   HOH A 818      20.090  11.905  39.445  1.00  0.00           O  
+HETATM 2453  H1  HOH A 818      19.747  12.290  40.252  1.00  0.00           H  
+HETATM 2454  H2  HOH A 818      20.958  12.292  39.343  1.00  0.00           H  
+HETATM 2455  O   HOH A 819       9.652  29.609  18.326  1.00  0.00           O  
+HETATM 2456  H1  HOH A 819      10.596  29.760  18.373  1.00  0.00           H  
+HETATM 2457  H2  HOH A 819       9.458  29.055  19.081  1.00  0.00           H  
+HETATM 2458  O   HOH A 820      26.957  23.795   6.142  1.00  0.00           O  
+HETATM 2459  H1  HOH A 820      27.462  24.608   6.167  1.00  0.00           H  
+HETATM 2460  H2  HOH A 820      27.249  23.355   5.346  1.00  0.00           H  
+HETATM 2461  O   HOH A 821      40.657  16.881  14.991  1.00  0.00           O  
+HETATM 2462  H1  HOH A 821      40.884  16.940  15.919  1.00  0.00           H  
+HETATM 2463  H2  HOH A 821      41.480  16.665  14.555  1.00  0.00           H  
+HETATM 2464  O   HOH A 822       8.205  35.544  16.937  1.00  0.00           O  
+HETATM 2465  H1  HOH A 822       7.375  35.973  17.143  1.00  0.00           H  
+HETATM 2466  H2  HOH A 822       7.974  34.630  16.783  1.00  0.00           H  
+HETATM 2467  O   HOH A 823       0.806  11.329  33.314  1.00  0.00           O  
+HETATM 2468  H1  HOH A 823       1.436  10.730  32.912  1.00  0.00           H  
+HETATM 2469  H2  HOH A 823       0.062  11.334  32.715  1.00  0.00           H  
+HETATM 2470  O   HOH A 824      36.996  23.151  43.647  1.00  0.00           O  
+HETATM 2471  H1  HOH A 824      37.465  22.405  43.271  1.00  0.00           H  
+HETATM 2472  H2  HOH A 824      37.549  23.906  43.454  1.00  0.00           H  
+HETATM 2473  O   HOH A 825      23.110  26.786  39.841  1.00  0.00           O  
+HETATM 2474  H1  HOH A 825      23.664  26.859  39.064  1.00  0.00           H  
+HETATM 2475  H2  HOH A 825      23.100  27.666  40.214  1.00  0.00           H  
+HETATM 2476  O   HOH A 826      33.749  42.420  36.860  1.00  0.00           O  
+HETATM 2477  H1  HOH A 826      34.705  42.383  36.867  1.00  0.00           H  
+HETATM 2478  H2  HOH A 826      33.491  41.865  36.126  1.00  0.00           H  
+HETATM 2479  O   HOH A 827      19.538  22.125  40.252  1.00  0.00           O  
+HETATM 2480  H1  HOH A 827      19.338  22.280  41.176  1.00  0.00           H  
+HETATM 2481  H2  HOH A 827      20.470  22.316  40.171  1.00  0.00           H  
+HETATM 2482  O   HOH A 828      31.324  46.078  14.973  1.00  0.00           O  
+HETATM 2483  H1  HOH A 828      31.362  46.846  15.542  1.00  0.00           H  
+HETATM 2484  H2  HOH A 828      31.824  46.327  14.198  1.00  0.00           H  
+HETATM 2485  O   HOH A 829      47.618  15.425  11.801  1.00  0.00           O  
+HETATM 2486  H1  HOH A 829      48.503  15.075  11.902  1.00  0.00           H  
+HETATM 2487  H2  HOH A 829      47.402  15.789  12.657  1.00  0.00           H  
+HETATM 2488  O   HOH A 830       1.306  42.810  28.641  1.00  0.00           O  
+HETATM 2489  H1  HOH A 830       1.841  43.602  28.593  1.00  0.00           H  
+HETATM 2490  H2  HOH A 830       1.842  42.186  29.127  1.00  0.00           H  
+HETATM 2491  O   HOH A 831      44.504  14.528  23.989  1.00  0.00           O  
+HETATM 2492  H1  HOH A 831      45.354  14.629  24.418  1.00  0.00           H  
+HETATM 2493  H2  HOH A 831      43.946  15.183  24.404  1.00  0.00           H  
+HETATM 2494  O   HOH A 832      22.472   6.670  24.711  1.00  0.00           O  
+HETATM 2495  H1  HOH A 832      22.831   7.212  25.414  1.00  0.00           H  
+HETATM 2496  H2  HOH A 832      21.548   6.569  24.932  1.00  0.00           H  
+HETATM 2497  O   HOH A 833      48.312  18.493  36.456  1.00  0.00           O  
+HETATM 2498  H1  HOH A 833      49.254  18.467  36.624  1.00  0.00           H  
+HETATM 2499  H2  HOH A 833      48.225  18.987  35.643  1.00  0.00           H  
+HETATM 2500  O   HOH A 834      45.938  28.285  16.488  1.00  0.00           O  
+HETATM 2501  H1  HOH A 834      46.051  27.464  16.008  1.00  0.00           H  
+HETATM 2502  H2  HOH A 834      46.624  28.272  17.154  1.00  0.00           H  
+HETATM 2503  O   HOH A 835       6.217  44.948  30.390  1.00  0.00           O  
+HETATM 2504  H1  HOH A 835       5.411  44.499  30.135  1.00  0.00           H  
+HETATM 2505  H2  HOH A 835       6.210  44.934  31.345  1.00  0.00           H  
+HETATM 2506  O   HOH A 836      17.963  22.725   3.997  1.00  0.00           O  
+HETATM 2507  H1  HOH A 836      17.237  22.161   3.727  1.00  0.00           H  
+HETATM 2508  H2  HOH A 836      18.679  22.495   3.408  1.00  0.00           H  
+HETATM 2509  O   HOH A 837      45.158  18.668  34.494  1.00  0.00           O  
+HETATM 2510  H1  HOH A 837      45.902  18.692  33.891  1.00  0.00           H  
+HETATM 2511  H2  HOH A 837      44.587  17.986  34.146  1.00  0.00           H  
+HETATM 2512  O   HOH A 838      10.259   1.629  29.640  1.00  0.00           O  
+HETATM 2513  H1  HOH A 838       9.585   1.711  28.965  1.00  0.00           H  
+HETATM 2514  H2  HOH A 838      10.977   1.169  29.210  1.00  0.00           H  
+HETATM 2515  O   HOH A 839      36.427  21.697  34.495  1.00  0.00           O  
+HETATM 2516  H1  HOH A 839      36.153  21.019  33.877  1.00  0.00           H  
+HETATM 2517  H2  HOH A 839      36.079  22.510  34.131  1.00  0.00           H  
+HETATM 2518  O   HOH A 840      43.233   4.973  42.939  1.00  0.00           O  
+HETATM 2519  H1  HOH A 840      43.845   4.307  43.252  1.00  0.00           H  
+HETATM 2520  H2  HOH A 840      43.502   5.775  43.383  1.00  0.00           H  
+HETATM 2521  O   HOH A 841      46.747   9.137  14.735  1.00  0.00           O  
+HETATM 2522  H1  HOH A 841      45.926   9.534  14.444  1.00  0.00           H  
+HETATM 2523  H2  HOH A 841      46.493   8.543  15.439  1.00  0.00           H  
+HETATM 2524  O   HOH A 842      46.824  12.292  44.166  1.00  0.00           O  
+HETATM 2525  H1  HOH A 842      47.407  12.219  44.922  1.00  0.00           H  
+HETATM 2526  H2  HOH A 842      45.987  12.572  44.532  1.00  0.00           H  
+HETATM 2527  O   HOH A 843       9.749  22.599   6.860  1.00  0.00           O  
+HETATM 2528  H1  HOH A 843       9.924  23.407   7.343  1.00  0.00           H  
+HETATM 2529  H2  HOH A 843       9.844  22.842   5.941  1.00  0.00           H  
+HETATM 2530  O   HOH A 844      48.084   2.213  20.654  1.00  0.00           O  
+HETATM 2531  H1  HOH A 844      47.839   3.138  20.634  1.00  0.00           H  
+HETATM 2532  H2  HOH A 844      48.718   2.115  19.946  1.00  0.00           H  
+HETATM 2533  O   HOH A 845      20.685  11.197  34.541  1.00  0.00           O  
+HETATM 2534  H1  HOH A 845      21.317  10.930  35.210  1.00  0.00           H  
+HETATM 2535  H2  HOH A 845      21.205  11.668  33.893  1.00  0.00           H  
+HETATM 2536  O   HOH A 846       9.962   1.878  37.010  1.00  0.00           O  
+HETATM 2537  H1  HOH A 846       9.618   2.611  36.500  1.00  0.00           H  
+HETATM 2538  H2  HOH A 846      10.739   1.594  36.532  1.00  0.00           H  
+HETATM 2539  O   HOH A 847       2.578  26.921  46.341  1.00  0.00           O  
+HETATM 2540  H1  HOH A 847       2.394  26.243  46.992  1.00  0.00           H  
+HETATM 2541  H2  HOH A 847       2.587  27.737  46.838  1.00  0.00           H  
+HETATM 2542  O   HOH A 848      20.485  24.161  12.334  1.00  0.00           O  
+HETATM 2543  H1  HOH A 848      21.328  24.566  12.129  1.00  0.00           H  
+HETATM 2544  H2  HOH A 848      19.863  24.586  11.746  1.00  0.00           H  
+HETATM 2545  O   HOH A 849      17.745   8.515  24.574  1.00  0.00           O  
+HETATM 2546  H1  HOH A 849      16.972   8.889  24.999  1.00  0.00           H  
+HETATM 2547  H2  HOH A 849      17.918   7.708  25.054  1.00  0.00           H  
+HETATM 2548  O   HOH A 850      33.574  19.614  44.778  1.00  0.00           O  
+HETATM 2549  H1  HOH A 850      33.934  19.653  43.892  1.00  0.00           H  
+HETATM 2550  H2  HOH A 850      33.622  20.514  45.098  1.00  0.00           H  
+HETATM 2551  O   HOH A 851      40.312  33.176  40.716  1.00  0.00           O  
+HETATM 2552  H1  HOH A 851      40.052  32.535  41.378  1.00  0.00           H  
+HETATM 2553  H2  HOH A 851      41.263  33.099  40.665  1.00  0.00           H  
+HETATM 2554  O   HOH A 852      48.923  47.609  27.240  1.00  0.00           O  
+HETATM 2555  H1  HOH A 852      48.792  46.826  26.704  1.00  0.00           H  
+HETATM 2556  H2  HOH A 852      48.130  48.126  27.109  1.00  0.00           H  
+HETATM 2557  O   HOH A 853      24.652  16.899  20.132  1.00  0.00           O  
+HETATM 2558  H1  HOH A 853      25.200  16.223  19.734  1.00  0.00           H  
+HETATM 2559  H2  HOH A 853      24.096  17.210  19.419  1.00  0.00           H  
+HETATM 2560  O   HOH A 854       2.622  46.693  40.304  1.00  0.00           O  
+HETATM 2561  H1  HOH A 854       2.908  47.371  40.916  1.00  0.00           H  
+HETATM 2562  H2  HOH A 854       1.749  46.448  40.605  1.00  0.00           H  
+HETATM 2563  O   HOH A 855      48.770  19.048  26.592  1.00  0.00           O  
+HETATM 2564  H1  HOH A 855      49.503  18.984  25.979  1.00  0.00           H  
+HETATM 2565  H2  HOH A 855      48.543  18.141  26.792  1.00  0.00           H  
+HETATM 2566  O   HOH A 856       7.424  21.267   4.658  1.00  0.00           O  
+HETATM 2567  H1  HOH A 856       8.087  21.862   5.009  1.00  0.00           H  
+HETATM 2568  H2  HOH A 856       7.910  20.481   4.415  1.00  0.00           H  
+HETATM 2569  O   HOH A 857      47.461  45.600  15.359  1.00  0.00           O  
+HETATM 2570  H1  HOH A 857      46.997  46.435  15.427  1.00  0.00           H  
+HETATM 2571  H2  HOH A 857      48.177  45.669  15.987  1.00  0.00           H  
+HETATM 2572  O   HOH A 858       8.743  24.275  46.904  1.00  0.00           O  
+HETATM 2573  H1  HOH A 858       8.371  25.129  46.683  1.00  0.00           H  
+HETATM 2574  H2  HOH A 858       8.212  23.647  46.418  1.00  0.00           H  
+HETATM 2575  O   HOH A 859      48.187   0.438  12.227  1.00  0.00           O  
+HETATM 2576  H1  HOH A 859      47.550   1.139  12.369  1.00  0.00           H  
+HETATM 2577  H2  HOH A 859      48.262   0.005  13.075  1.00  0.00           H  
+HETATM 2578  O   HOH A 860      43.778   8.042   1.615  1.00  0.00           O  
+HETATM 2579  H1  HOH A 860      44.410   7.608   2.188  1.00  0.00           H  
+HETATM 2580  H2  HOH A 860      44.080   7.847   0.730  1.00  0.00           H  
+HETATM 2581  O   HOH A 861      18.183  17.728  28.677  1.00  0.00           O  
+HETATM 2582  H1  HOH A 861      18.696  16.986  28.356  1.00  0.00           H  
+HETATM 2583  H2  HOH A 861      18.721  18.494  28.486  1.00  0.00           H  
+HETATM 2584  O   HOH A 862       4.658  13.353   1.444  1.00  0.00           O  
+HETATM 2585  H1  HOH A 862       4.265  14.201   1.653  1.00  0.00           H  
+HETATM 2586  H2  HOH A 862       3.944  12.842   1.068  1.00  0.00           H  
+HETATM 2587  O   HOH A 863       3.536   4.661  49.176  1.00  0.00           O  
+HETATM 2588  H1  HOH A 863       3.483   3.989  48.496  1.00  0.00           H  
+HETATM 2589  H2  HOH A 863       3.063   4.291  49.919  1.00  0.00           H  
+HETATM 2590  O   HOH A 864      25.686  34.602  15.081  1.00  0.00           O  
+HETATM 2591  H1  HOH A 864      26.511  35.088  15.070  1.00  0.00           H  
+HETATM 2592  H2  HOH A 864      25.013  35.271  15.188  1.00  0.00           H  
+HETATM 2593  O   HOH A 865      34.401  43.608  27.522  1.00  0.00           O  
+HETATM 2594  H1  HOH A 865      35.028  43.623  28.246  1.00  0.00           H  
+HETATM 2595  H2  HOH A 865      33.646  44.096  27.846  1.00  0.00           H  
+HETATM 2596  O   HOH A 866      33.795  35.334  36.106  1.00  0.00           O  
+HETATM 2597  H1  HOH A 866      34.387  35.456  35.364  1.00  0.00           H  
+HETATM 2598  H2  HOH A 866      33.717  34.386  36.200  1.00  0.00           H  
+HETATM 2599  O   HOH A 867      48.179  48.434  30.545  1.00  0.00           O  
+HETATM 2600  H1  HOH A 867      47.666  49.133  30.137  1.00  0.00           H  
+HETATM 2601  H2  HOH A 867      48.960  48.359  30.000  1.00  0.00           H  
+HETATM 2602  O   HOH A 868      39.733  47.065  13.868  1.00  0.00           O  
+HETATM 2603  H1  HOH A 868      40.562  46.589  13.812  1.00  0.00           H  
+HETATM 2604  H2  HOH A 868      39.712  47.409  14.759  1.00  0.00           H  
+HETATM 2605  O   HOH A 869      24.338   8.917  35.485  1.00  0.00           O  
+HETATM 2606  H1  HOH A 869      25.110   9.096  36.022  1.00  0.00           H  
+HETATM 2607  H2  HOH A 869      23.618   9.341  35.949  1.00  0.00           H  
+HETATM 2608  O   HOH A 870      47.145  26.330  45.585  1.00  0.00           O  
+HETATM 2609  H1  HOH A 870      47.061  25.666  46.269  1.00  0.00           H  
+HETATM 2610  H2  HOH A 870      47.795  26.943  45.922  1.00  0.00           H  
+HETATM 2611  O   HOH A 871      25.489  42.023  25.920  1.00  0.00           O  
+HETATM 2612  H1  HOH A 871      25.887  41.410  25.302  1.00  0.00           H  
+HETATM 2613  H2  HOH A 871      25.077  42.687  25.370  1.00  0.00           H  
+HETATM 2614  O   HOH A 872       6.296  14.202  35.748  1.00  0.00           O  
+HETATM 2615  H1  HOH A 872       5.808  13.579  35.209  1.00  0.00           H  
+HETATM 2616  H2  HOH A 872       7.060  14.431  35.222  1.00  0.00           H  
+HETATM 2617  O   HOH A 873      21.258  14.752   4.505  1.00  0.00           O  
+HETATM 2618  H1  HOH A 873      22.202  14.817   4.651  1.00  0.00           H  
+HETATM 2619  H2  HOH A 873      21.161  14.054   3.860  1.00  0.00           H  
+HETATM 2620  O   HOH A 874      20.905  17.581  14.608  1.00  0.00           O  
+HETATM 2621  H1  HOH A 874      21.430  18.381  14.560  1.00  0.00           H  
+HETATM 2622  H2  HOH A 874      21.539  16.886  14.772  1.00  0.00           H  
+HETATM 2623  O   HOH A 875      43.742   2.397   7.378  1.00  0.00           O  
+HETATM 2624  H1  HOH A 875      43.610   1.550   6.951  1.00  0.00           H  
+HETATM 2625  H2  HOH A 875      43.106   2.978   6.964  1.00  0.00           H  
+HETATM 2626  O   HOH A 876      34.999  30.040  22.085  1.00  0.00           O  
+HETATM 2627  H1  HOH A 876      35.539  29.300  22.362  1.00  0.00           H  
+HETATM 2628  H2  HOH A 876      35.447  30.809  22.433  1.00  0.00           H  
+HETATM 2629  O   HOH A 877      42.421  27.233  44.436  1.00  0.00           O  
+HETATM 2630  H1  HOH A 877      42.382  27.891  43.741  1.00  0.00           H  
+HETATM 2631  H2  HOH A 877      42.174  26.415  44.009  1.00  0.00           H  
+HETATM 2632  O   HOH A 878       7.368   6.179  21.370  1.00  0.00           O  
+HETATM 2633  H1  HOH A 878       7.095   7.089  21.484  1.00  0.00           H  
+HETATM 2634  H2  HOH A 878       6.552   5.684  21.331  1.00  0.00           H  
+HETATM 2635  O   HOH A 879      49.173  35.358  29.350  1.00  0.00           O  
+HETATM 2636  H1  HOH A 879      48.804  34.499  29.142  1.00  0.00           H  
+HETATM 2637  H2  HOH A 879      48.618  35.696  30.050  1.00  0.00           H  
+HETATM 2638  O   HOH A 880      15.959  33.070  27.095  1.00  0.00           O  
+HETATM 2639  H1  HOH A 880      16.196  32.150  27.212  1.00  0.00           H  
+HETATM 2640  H2  HOH A 880      15.032  33.112  27.326  1.00  0.00           H  
+HETATM 2641  O   HOH A 881      28.336  45.944  36.290  1.00  0.00           O  
+HETATM 2642  H1  HOH A 881      27.687  45.485  36.823  1.00  0.00           H  
+HETATM 2643  H2  HOH A 881      29.140  45.909  36.806  1.00  0.00           H  
+HETATM 2644  O   HOH A 882      45.536  40.543  40.496  1.00  0.00           O  
+HETATM 2645  H1  HOH A 882      44.763  41.091  40.355  1.00  0.00           H  
+HETATM 2646  H2  HOH A 882      45.522  39.916  39.775  1.00  0.00           H  
+HETATM 2647  O   HOH A 883       3.623   8.119  37.292  1.00  0.00           O  
+HETATM 2648  H1  HOH A 883       3.622   7.945  36.350  1.00  0.00           H  
+HETATM 2649  H2  HOH A 883       3.294   9.012  37.373  1.00  0.00           H  
+HETATM 2650  O   HOH A 884      44.864  33.349  39.300  1.00  0.00           O  
+HETATM 2651  H1  HOH A 884      45.270  32.727  38.695  1.00  0.00           H  
+HETATM 2652  H2  HOH A 884      45.336  34.168  39.157  1.00  0.00           H  
+HETATM 2653  O   HOH A 885      42.829  43.341  44.847  1.00  0.00           O  
+HETATM 2654  H1  HOH A 885      42.959  43.442  45.790  1.00  0.00           H  
+HETATM 2655  H2  HOH A 885      42.264  42.576  44.761  1.00  0.00           H  
+HETATM 2656  O   HOH A 886      30.521  41.470  18.726  1.00  0.00           O  
+HETATM 2657  H1  HOH A 886      30.074  40.671  19.006  1.00  0.00           H  
+HETATM 2658  H2  HOH A 886      30.610  41.989  19.523  1.00  0.00           H  
+HETATM 2659  O   HOH A 887      38.519  16.462  19.905  1.00  0.00           O  
+HETATM 2660  H1  HOH A 887      39.308  16.241  19.410  1.00  0.00           H  
+HETATM 2661  H2  HOH A 887      37.800  16.108  19.385  1.00  0.00           H  
+HETATM 2662  O   HOH A 888      24.894  33.533  24.652  1.00  0.00           O  
+HETATM 2663  H1  HOH A 888      24.113  33.629  24.107  1.00  0.00           H  
+HETATM 2664  H2  HOH A 888      25.461  34.256  24.391  1.00  0.00           H  
+HETATM 2665  O   HOH A 889      27.218  30.385  19.119  1.00  0.00           O  
+HETATM 2666  H1  HOH A 889      26.677  29.609  19.271  1.00  0.00           H  
+HETATM 2667  H2  HOH A 889      26.806  30.826  18.378  1.00  0.00           H  
+HETATM 2668  O   HOH A 890      42.941  18.302  48.968  1.00  0.00           O  
+HETATM 2669  H1  HOH A 890      42.357  17.825  48.377  1.00  0.00           H  
+HETATM 2670  H2  HOH A 890      42.937  19.199  48.639  1.00  0.00           H  
+HETATM 2671  O   HOH A 891       8.142  18.799  33.102  1.00  0.00           O  
+HETATM 2672  H1  HOH A 891       8.173  18.212  32.345  1.00  0.00           H  
+HETATM 2673  H2  HOH A 891       9.058  18.936  33.338  1.00  0.00           H  
+HETATM 2674  O   HOH A 892      18.334  37.835   1.819  1.00  0.00           O  
+HETATM 2675  H1  HOH A 892      17.721  38.480   1.465  1.00  0.00           H  
+HETATM 2676  H2  HOH A 892      18.087  37.012   1.401  1.00  0.00           H  
+HETATM 2677  O   HOH A 893      40.431  31.745  13.652  1.00  0.00           O  
+HETATM 2678  H1  HOH A 893      40.731  32.475  14.195  1.00  0.00           H  
+HETATM 2679  H2  HOH A 893      39.527  31.597  13.924  1.00  0.00           H  
+HETATM 2680  O   HOH A 894      22.062  39.697  19.618  1.00  0.00           O  
+HETATM 2681  H1  HOH A 894      21.110  39.661  19.524  1.00  0.00           H  
+HETATM 2682  H2  HOH A 894      22.349  40.309  18.942  1.00  0.00           H  
+HETATM 2683  O   HOH A 895      47.438   1.970   9.491  1.00  0.00           O  
+HETATM 2684  H1  HOH A 895      47.434   2.858   9.133  1.00  0.00           H  
+HETATM 2685  H2  HOH A 895      46.516   1.723   9.533  1.00  0.00           H  
+HETATM 2686  O   HOH A 896      36.207  29.676  40.318  1.00  0.00           O  
+HETATM 2687  H1  HOH A 896      36.550  30.433  39.842  1.00  0.00           H  
+HETATM 2688  H2  HOH A 896      35.258  29.766  40.263  1.00  0.00           H  
+HETATM 2689  O   HOH A 897       5.569  17.249  43.367  1.00  0.00           O  
+HETATM 2690  H1  HOH A 897       4.913  17.762  42.895  1.00  0.00           H  
+HETATM 2691  H2  HOH A 897       6.019  17.884  43.921  1.00  0.00           H  
+HETATM 2692  O   HOH A 898      39.996  29.403  14.394  1.00  0.00           O  
+HETATM 2693  H1  HOH A 898      40.566  28.764  13.966  1.00  0.00           H  
+HETATM 2694  H2  HOH A 898      39.446  28.885  14.978  1.00  0.00           H  
+HETATM 2695  O   HOH A 899      47.901  18.798  30.935  1.00  0.00           O  
+HETATM 2696  H1  HOH A 899      48.096  19.082  30.042  1.00  0.00           H  
+HETATM 2697  H2  HOH A 899      48.115  17.867  30.944  1.00  0.00           H  
+HETATM 2698  O   HOH A 900      22.874  24.632  48.579  1.00  0.00           O  
+HETATM 2699  H1  HOH A 900      22.813  23.911  47.951  1.00  0.00           H  
+HETATM 2700  H2  HOH A 900      22.229  25.269  48.279  1.00  0.00           H  
+HETATM 2701  O   HOH A 901      16.429  11.660  18.540  1.00  0.00           O  
+HETATM 2702  H1  HOH A 901      15.894  12.149  17.915  1.00  0.00           H  
+HETATM 2703  H2  HOH A 901      17.292  11.613  18.135  1.00  0.00           H  
+HETATM 2704  O   HOH A 902      31.629  20.321  17.198  1.00  0.00           O  
+HETATM 2705  H1  HOH A 902      31.596  19.981  18.092  1.00  0.00           H  
+HETATM 2706  H2  HOH A 902      32.538  20.199  16.927  1.00  0.00           H  
+HETATM 2707  O   HOH A 903       8.321   7.357  31.985  1.00  0.00           O  
+HETATM 2708  H1  HOH A 903       8.486   6.570  32.505  1.00  0.00           H  
+HETATM 2709  H2  HOH A 903       7.533   7.739  32.367  1.00  0.00           H  
+HETATM 2710  O   HOH A 904      41.778  14.892  35.181  1.00  0.00           O  
+HETATM 2711  H1  HOH A 904      41.139  15.590  35.036  1.00  0.00           H  
+HETATM 2712  H2  HOH A 904      41.938  14.903  36.123  1.00  0.00           H  
+HETATM 2713  O   HOH A 905      30.349  43.027   7.951  1.00  0.00           O  
+HETATM 2714  H1  HOH A 905      29.620  42.954   7.334  1.00  0.00           H  
+HETATM 2715  H2  HOH A 905      30.892  43.731   7.602  1.00  0.00           H  
+HETATM 2716  O   HOH A 906       0.831  30.870  11.346  1.00  0.00           O  
+HETATM 2717  H1  HOH A 906       1.370  31.458  10.817  1.00  0.00           H  
+HETATM 2718  H2  HOH A 906       1.432  30.186  11.636  1.00  0.00           H  
+HETATM 2719  O   HOH A 907      38.569  46.521   3.447  1.00  0.00           O  
+HETATM 2720  H1  HOH A 907      39.342  46.883   3.882  1.00  0.00           H  
+HETATM 2721  H2  HOH A 907      38.794  45.609   3.274  1.00  0.00           H  
+HETATM 2722  O   HOH A 908      16.141  11.172  25.952  1.00  0.00           O  
+HETATM 2723  H1  HOH A 908      16.418  11.275  26.862  1.00  0.00           H  
+HETATM 2724  H2  HOH A 908      15.188  11.233  25.981  1.00  0.00           H  
+HETATM 2725  O   HOH A 909      21.787   2.717  32.686  1.00  0.00           O  
+HETATM 2726  H1  HOH A 909      21.433   3.309  33.350  1.00  0.00           H  
+HETATM 2727  H2  HOH A 909      21.288   1.910  32.792  1.00  0.00           H  
+HETATM 2728  O   HOH A 910      47.133  12.210   1.151  1.00  0.00           O  
+HETATM 2729  H1  HOH A 910      47.672  12.593   1.843  1.00  0.00           H  
+HETATM 2730  H2  HOH A 910      47.187  12.834   0.429  1.00  0.00           H  
+HETATM 2731  O   HOH A 911      14.830  21.149  19.626  1.00  0.00           O  
+HETATM 2732  H1  HOH A 911      15.165  21.521  20.442  1.00  0.00           H  
+HETATM 2733  H2  HOH A 911      13.917  21.429  19.590  1.00  0.00           H  
+HETATM 2734  O   HOH A 912      41.488  41.004  21.819  1.00  0.00           O  
+HETATM 2735  H1  HOH A 912      41.782  41.899  21.652  1.00  0.00           H  
+HETATM 2736  H2  HOH A 912      41.636  40.871  22.753  1.00  0.00           H  
+HETATM 2737  O   HOH A 913      11.072  12.423   2.201  1.00  0.00           O  
+HETATM 2738  H1  HOH A 913      11.591  12.223   2.981  1.00  0.00           H  
+HETATM 2739  H2  HOH A 913      10.881  11.571   1.813  1.00  0.00           H  
+HETATM 2740  O   HOH A 914      17.301  33.297  42.042  1.00  0.00           O  
+HETATM 2741  H1  HOH A 914      16.715  32.735  42.548  1.00  0.00           H  
+HETATM 2742  H2  HOH A 914      18.168  33.138  42.412  1.00  0.00           H  
+HETATM 2743  O   HOH A 915      14.514  44.094   6.822  1.00  0.00           O  
+HETATM 2744  H1  HOH A 915      15.234  44.291   6.222  1.00  0.00           H  
+HETATM 2745  H2  HOH A 915      14.135  43.284   6.488  1.00  0.00           H  
+HETATM 2746  O   HOH A 916      22.414  36.701  45.538  1.00  0.00           O  
+HETATM 2747  H1  HOH A 916      21.758  36.497  46.205  1.00  0.00           H  
+HETATM 2748  H2  HOH A 916      22.279  36.044  44.857  1.00  0.00           H  
+HETATM 2749  O   HOH A 917      47.005  19.487   8.484  1.00  0.00           O  
+HETATM 2750  H1  HOH A 917      46.668  19.342   9.369  1.00  0.00           H  
+HETATM 2751  H2  HOH A 917      47.108  18.610   8.118  1.00  0.00           H  
+HETATM 2752  O   HOH A 918       8.408  22.176  30.091  1.00  0.00           O  
+HETATM 2753  H1  HOH A 918       8.673  21.465  30.675  1.00  0.00           H  
+HETATM 2754  H2  HOH A 918       8.803  21.957  29.249  1.00  0.00           H  
+HETATM 2755  O   HOH A 919      14.164  42.800  24.798  1.00  0.00           O  
+HETATM 2756  H1  HOH A 919      13.719  42.654  25.633  1.00  0.00           H  
+HETATM 2757  H2  HOH A 919      14.611  41.975  24.616  1.00  0.00           H  
+HETATM 2758  O   HOH A 920       3.619  32.692  23.510  1.00  0.00           O  
+HETATM 2759  H1  HOH A 920       3.469  33.415  22.901  1.00  0.00           H  
+HETATM 2760  H2  HOH A 920       4.440  32.299  23.221  1.00  0.00           H  
+HETATM 2761  O   HOH A 921      48.074   5.496  16.082  1.00  0.00           O  
+HETATM 2762  H1  HOH A 921      47.934   6.122  16.792  1.00  0.00           H  
+HETATM 2763  H2  HOH A 921      48.773   4.926  16.396  1.00  0.00           H  
+HETATM 2764  O   HOH A 922       6.490   7.879  38.519  1.00  0.00           O  
+HETATM 2765  H1  HOH A 922       7.020   7.696  39.296  1.00  0.00           H  
+HETATM 2766  H2  HOH A 922       5.750   8.387  38.847  1.00  0.00           H  
+HETATM 2767  O   HOH A 923       8.353  37.301  32.595  1.00  0.00           O  
+HETATM 2768  H1  HOH A 923       8.160  36.594  33.212  1.00  0.00           H  
+HETATM 2769  H2  HOH A 923       9.185  37.662  32.894  1.00  0.00           H  
+HETATM 2770  O   HOH A 924      19.118  19.033  32.489  1.00  0.00           O  
+HETATM 2771  H1  HOH A 924      20.021  19.228  32.739  1.00  0.00           H  
+HETATM 2772  H2  HOH A 924      19.068  18.078  32.492  1.00  0.00           H  
+HETATM 2773  O   HOH A 925      37.755  27.769  37.018  1.00  0.00           O  
+HETATM 2774  H1  HOH A 925      37.305  26.981  37.324  1.00  0.00           H  
+HETATM 2775  H2  HOH A 925      38.280  27.474  36.276  1.00  0.00           H  
+HETATM 2776  O   HOH A 926      14.237  49.097  17.020  1.00  0.00           O  
+HETATM 2777  H1  HOH A 926      15.149  49.182  17.297  1.00  0.00           H  
+HETATM 2778  H2  HOH A 926      13.968  48.236  17.336  1.00  0.00           H  
+HETATM 2779  O   HOH A 927      13.688  28.157   3.718  1.00  0.00           O  
+HETATM 2780  H1  HOH A 927      13.220  27.587   3.108  1.00  0.00           H  
+HETATM 2781  H2  HOH A 927      13.534  29.041   3.389  1.00  0.00           H  
+HETATM 2782  O   HOH A 928      47.064  15.965  44.172  1.00  0.00           O  
+HETATM 2783  H1  HOH A 928      46.807  16.198  43.279  1.00  0.00           H  
+HETATM 2784  H2  HOH A 928      47.623  16.684  44.458  1.00  0.00           H  
+HETATM 2785  O   HOH A 929       4.002  37.220  12.218  1.00  0.00           O  
+HETATM 2786  H1  HOH A 929       3.352  37.131  11.521  1.00  0.00           H  
+HETATM 2787  H2  HOH A 929       4.546  37.958  11.948  1.00  0.00           H  
+HETATM 2788  O   HOH A 930      24.378   5.575  44.590  1.00  0.00           O  
+HETATM 2789  H1  HOH A 930      25.272   5.296  44.392  1.00  0.00           H  
+HETATM 2790  H2  HOH A 930      24.106   6.078  43.825  1.00  0.00           H  
+HETATM 2791  O   HOH A 931      28.237   6.620  41.782  1.00  0.00           O  
+HETATM 2792  H1  HOH A 931      27.517   7.119  42.167  1.00  0.00           H  
+HETATM 2793  H2  HOH A 931      28.062   5.714  42.029  1.00  0.00           H  
+HETATM 2794  O   HOH A 932      38.593   1.459  46.827  1.00  0.00           O  
+HETATM 2795  H1  HOH A 932      38.430   0.743  47.441  1.00  0.00           H  
+HETATM 2796  H2  HOH A 932      37.753   1.603  46.394  1.00  0.00           H  
+HETATM 2797  O   HOH A 933      20.266  30.580  14.205  1.00  0.00           O  
+HETATM 2798  H1  HOH A 933      19.740  30.658  15.001  1.00  0.00           H  
+HETATM 2799  H2  HOH A 933      19.806  31.112  13.558  1.00  0.00           H  
+HETATM 2800  O   HOH A 934       2.782   3.820  41.183  1.00  0.00           O  
+HETATM 2801  H1  HOH A 934       3.356   3.974  40.433  1.00  0.00           H  
+HETATM 2802  H2  HOH A 934       3.190   3.098  41.656  1.00  0.00           H  
+HETATM 2803  O   HOH A 935      32.224  20.114  47.593  1.00  0.00           O  
+HETATM 2804  H1  HOH A 935      31.718  19.995  46.789  1.00  0.00           H  
+HETATM 2805  H2  HOH A 935      33.053  19.671  47.425  1.00  0.00           H  
+HETATM 2806  O   HOH A 936      49.901  37.036   9.913  1.00  0.00           O  
+HETATM 2807  H1  HOH A 936      49.344  37.145  10.684  1.00  0.00           H  
+HETATM 2808  H2  HOH A 936      49.851  37.875   9.458  1.00  0.00           H  
+HETATM 2809  O   HOH A 937      34.423  25.986  31.574  1.00  0.00           O  
+HETATM 2810  H1  HOH A 937      34.202  25.792  30.663  1.00  0.00           H  
+HETATM 2811  H2  HOH A 937      33.864  26.726  31.806  1.00  0.00           H  
+HETATM 2812  O   HOH A 938      38.630  32.134  18.220  1.00  0.00           O  
+HETATM 2813  H1  HOH A 938      38.388  33.059  18.175  1.00  0.00           H  
+HETATM 2814  H2  HOH A 938      38.794  31.883  17.313  1.00  0.00           H  
+HETATM 2815  O   HOH A 939      29.751  30.936  21.097  1.00  0.00           O  
+HETATM 2816  H1  HOH A 939      30.652  31.088  21.383  1.00  0.00           H  
+HETATM 2817  H2  HOH A 939      29.589  31.612  20.441  1.00  0.00           H  
+HETATM 2818  O   HOH A 940      24.546  33.447  39.324  1.00  0.00           O  
+HETATM 2819  H1  HOH A 940      24.735  32.746  39.948  1.00  0.00           H  
+HETATM 2820  H2  HOH A 940      24.039  34.085  39.824  1.00  0.00           H  
+HETATM 2821  O   HOH A 941      48.952  42.552  33.101  1.00  0.00           O  
+HETATM 2822  H1  HOH A 941      49.886  42.369  33.000  1.00  0.00           H  
+HETATM 2823  H2  HOH A 941      48.578  42.387  32.237  1.00  0.00           H  
+HETATM 2824  O   HOH A 942      10.339  18.432  35.284  1.00  0.00           O  
+HETATM 2825  H1  HOH A 942      11.006  18.335  34.605  1.00  0.00           H  
+HETATM 2826  H2  HOH A 942      10.184  19.374  35.339  1.00  0.00           H  
+HETATM 2827  O   HOH A 943      47.874  19.648  12.697  1.00  0.00           O  
+HETATM 2828  H1  HOH A 943      47.551  19.951  13.546  1.00  0.00           H  
+HETATM 2829  H2  HOH A 943      47.991  18.706  12.804  1.00  0.00           H  
+HETATM 2830  O   HOH A 944      19.941  19.564  26.385  1.00  0.00           O  
+HETATM 2831  H1  HOH A 944      20.418  19.009  25.768  1.00  0.00           H  
+HETATM 2832  H2  HOH A 944      19.256  19.975  25.860  1.00  0.00           H  
+HETATM 2833  O   HOH A 945      33.338  45.226   4.923  1.00  0.00           O  
+HETATM 2834  H1  HOH A 945      33.329  46.168   5.094  1.00  0.00           H  
+HETATM 2835  H2  HOH A 945      32.737  44.857   5.568  1.00  0.00           H  
+HETATM 2836  O   HOH A 946      23.576   7.907  46.302  1.00  0.00           O  
+HETATM 2837  H1  HOH A 946      24.317   8.184  45.764  1.00  0.00           H  
+HETATM 2838  H2  HOH A 946      23.410   7.004  46.038  1.00  0.00           H  
+HETATM 2839  O   HOH A 947      32.554   4.789  32.246  1.00  0.00           O  
+HETATM 2840  H1  HOH A 947      33.255   4.988  32.867  1.00  0.00           H  
+HETATM 2841  H2  HOH A 947      31.786   5.236  32.598  1.00  0.00           H  
+HETATM 2842  O   HOH A 948      22.708  45.710  38.721  1.00  0.00           O  
+HETATM 2843  H1  HOH A 948      22.796  45.481  39.647  1.00  0.00           H  
+HETATM 2844  H2  HOH A 948      23.212  45.043  38.259  1.00  0.00           H  
+HETATM 2845  O   HOH A 949       2.421  45.341  29.881  1.00  0.00           O  
+HETATM 2846  H1  HOH A 949       3.103  45.698  29.311  1.00  0.00           H  
+HETATM 2847  H2  HOH A 949       2.890  44.784  30.499  1.00  0.00           H  
+HETATM 2848  O   HOH A 950      27.453  29.166   2.891  1.00  0.00           O  
+HETATM 2849  H1  HOH A 950      26.666  29.106   3.433  1.00  0.00           H  
+HETATM 2850  H2  HOH A 950      27.126  29.202   1.994  1.00  0.00           H  
+HETATM 2851  O   HOH A 951      12.428  12.280  16.076  1.00  0.00           O  
+HETATM 2852  H1  HOH A 951      11.590  12.467  16.500  1.00  0.00           H  
+HETATM 2853  H2  HOH A 951      12.200  11.748  15.315  1.00  0.00           H  
+HETATM 2854  O   HOH A 952      35.458   4.511   6.096  1.00  0.00           O  
+HETATM 2855  H1  HOH A 952      34.752   4.010   5.687  1.00  0.00           H  
+HETATM 2856  H2  HOH A 952      35.564   5.279   5.536  1.00  0.00           H  
+HETATM 2857  O   HOH A 953      15.658  40.127  32.249  1.00  0.00           O  
+HETATM 2858  H1  HOH A 953      15.388  40.894  32.754  1.00  0.00           H  
+HETATM 2859  H2  HOH A 953      15.237  39.389  32.688  1.00  0.00           H  
+HETATM 2860  O   HOH A 954      33.530  31.896  32.663  1.00  0.00           O  
+HETATM 2861  H1  HOH A 954      33.313  32.714  33.110  1.00  0.00           H  
+HETATM 2862  H2  HOH A 954      32.843  31.287  32.925  1.00  0.00           H  
+HETATM 2863  O   HOH A 955      41.564  20.308  11.757  1.00  0.00           O  
+HETATM 2864  H1  HOH A 955      42.353  19.834  12.019  1.00  0.00           H  
+HETATM 2865  H2  HOH A 955      41.840  21.221  11.698  1.00  0.00           H  
+HETATM 2866  O   HOH A 956       4.513  22.401   5.175  1.00  0.00           O  
+HETATM 2867  H1  HOH A 956       3.964  23.012   5.668  1.00  0.00           H  
+HETATM 2868  H2  HOH A 956       4.278  21.539   5.514  1.00  0.00           H  
+HETATM 2869  O   HOH A 957       2.735  18.107  35.644  1.00  0.00           O  
+HETATM 2870  H1  HOH A 957       3.104  18.729  35.017  1.00  0.00           H  
+HETATM 2871  H2  HOH A 957       2.794  18.551  36.488  1.00  0.00           H  
+HETATM 2872  O   HOH A 958       4.221  39.021  34.058  1.00  0.00           O  
+HETATM 2873  H1  HOH A 958       3.553  38.384  33.804  1.00  0.00           H  
+HETATM 2874  H2  HOH A 958       4.246  39.647  33.337  1.00  0.00           H  
+HETATM 2875  O   HOH A 959      33.623  35.709  38.936  1.00  0.00           O  
+HETATM 2876  H1  HOH A 959      34.138  36.498  38.770  1.00  0.00           H  
+HETATM 2877  H2  HOH A 959      34.206  35.140  39.436  1.00  0.00           H  
+HETATM 2878  O   HOH A 960       3.034  32.992  12.580  1.00  0.00           O  
+HETATM 2879  H1  HOH A 960       2.667  32.915  13.461  1.00  0.00           H  
+HETATM 2880  H2  HOH A 960       3.570  33.783  12.611  1.00  0.00           H  
+HETATM 2881  O   HOH A 961      27.020  18.950   6.055  1.00  0.00           O  
+HETATM 2882  H1  HOH A 961      26.734  18.130   5.650  1.00  0.00           H  
+HETATM 2883  H2  HOH A 961      26.266  19.531   5.982  1.00  0.00           H  
+HETATM 2884  O   HOH A 962      28.353  28.694  23.376  1.00  0.00           O  
+HETATM 2885  H1  HOH A 962      28.313  29.643  23.259  1.00  0.00           H  
+HETATM 2886  H2  HOH A 962      28.720  28.573  24.250  1.00  0.00           H  
+HETATM 2887  O   HOH A 963       4.725  25.102  33.838  1.00  0.00           O  
+HETATM 2888  H1  HOH A 963       5.673  25.075  33.969  1.00  0.00           H  
+HETATM 2889  H2  HOH A 963       4.613  25.145  32.890  1.00  0.00           H  
+HETATM 2890  O   HOH A 964      34.624   6.918  17.733  1.00  0.00           O  
+HETATM 2891  H1  HOH A 964      34.652   7.604  17.065  1.00  0.00           H  
+HETATM 2892  H2  HOH A 964      34.621   6.100  17.239  1.00  0.00           H  
+HETATM 2893  O   HOH A 965       4.909  26.371  47.594  1.00  0.00           O  
+HETATM 2894  H1  HOH A 965       4.909  26.966  46.845  1.00  0.00           H  
+HETATM 2895  H2  HOH A 965       5.446  25.631  47.315  1.00  0.00           H  
+HETATM 2896  O   HOH A 966      19.430  14.718  30.595  1.00  0.00           O  
+HETATM 2897  H1  HOH A 966      20.152  15.302  30.829  1.00  0.00           H  
+HETATM 2898  H2  HOH A 966      19.317  14.838  29.654  1.00  0.00           H  
+HETATM 2899  O   HOH A 967      48.507  11.303  11.749  1.00  0.00           O  
+HETATM 2900  H1  HOH A 967      48.532  10.486  12.246  1.00  0.00           H  
+HETATM 2901  H2  HOH A 967      48.973  11.933  12.296  1.00  0.00           H  
+HETATM 2902  O   HOH A 968      37.128  26.619  24.350  1.00  0.00           O  
+HETATM 2903  H1  HOH A 968      36.389  26.972  24.845  1.00  0.00           H  
+HETATM 2904  H2  HOH A 968      36.798  25.809  23.967  1.00  0.00           H  
+HETATM 2905  O   HOH A 969      25.110  41.448   1.636  1.00  0.00           O  
+HETATM 2906  H1  HOH A 969      25.985  41.399   1.251  1.00  0.00           H  
+HETATM 2907  H2  HOH A 969      24.892  40.545   1.856  1.00  0.00           H  
+HETATM 2908  O   HOH A 970      14.864  11.261  10.906  1.00  0.00           O  
+HETATM 2909  H1  HOH A 970      15.589  10.894  11.414  1.00  0.00           H  
+HETATM 2910  H2  HOH A 970      14.563  12.008  11.421  1.00  0.00           H  
+HETATM 2911  O   HOH A 971      20.548  45.504  21.799  1.00  0.00           O  
+HETATM 2912  H1  HOH A 971      19.918  46.174  22.064  1.00  0.00           H  
+HETATM 2913  H2  HOH A 971      20.088  44.676  21.928  1.00  0.00           H  
+HETATM 2914  O   HOH A 972      21.474  42.285  14.870  1.00  0.00           O  
+HETATM 2915  H1  HOH A 972      20.846  41.567  14.955  1.00  0.00           H  
+HETATM 2916  H2  HOH A 972      22.165  41.937  14.310  1.00  0.00           H  
+HETATM 2917  O   HOH A 973      45.490  17.297  37.032  1.00  0.00           O  
+HETATM 2918  H1  HOH A 973      46.038  17.323  37.817  1.00  0.00           H  
+HETATM 2919  H2  HOH A 973      46.099  17.431  36.308  1.00  0.00           H  
+HETATM 2920  O   HOH A 974      39.857  26.886  10.325  1.00  0.00           O  
+HETATM 2921  H1  HOH A 974      38.909  26.972  10.219  1.00  0.00           H  
+HETATM 2922  H2  HOH A 974      40.160  27.771  10.517  1.00  0.00           H  
+HETATM 2923  O   HOH A 975       2.138   6.529  26.973  1.00  0.00           O  
+HETATM 2924  H1  HOH A 975       2.578   6.006  26.303  1.00  0.00           H  
+HETATM 2925  H2  HOH A 975       1.599   5.903  27.454  1.00  0.00           H  
+HETATM 2926  O   HOH A 976      24.253  25.477   4.365  1.00  0.00           O  
+HETATM 2927  H1  HOH A 976      24.223  25.651   5.306  1.00  0.00           H  
+HETATM 2928  H2  HOH A 976      24.623  24.599   4.293  1.00  0.00           H  
+HETATM 2929  O   HOH A 977       1.716  30.464  32.827  1.00  0.00           O  
+HETATM 2930  H1  HOH A 977       1.049  30.656  32.168  1.00  0.00           H  
+HETATM 2931  H2  HOH A 977       2.446  31.040  32.607  1.00  0.00           H  
+HETATM 2932  O   HOH A 978      39.663  11.150  48.614  1.00  0.00           O  
+HETATM 2933  H1  HOH A 978      40.347  10.485  48.531  1.00  0.00           H  
+HETATM 2934  H2  HOH A 978      40.128  11.983  48.557  1.00  0.00           H  
+HETATM 2935  O   HOH A 979       7.364  47.941  21.230  1.00  0.00           O  
+HETATM 2936  H1  HOH A 979       8.248  48.293  21.343  1.00  0.00           H  
+HETATM 2937  H2  HOH A 979       7.442  47.016  21.458  1.00  0.00           H  
+HETATM 2938  O   HOH A 980      37.087  20.443   0.598  1.00  0.00           O  
+HETATM 2939  H1  HOH A 980      37.594  20.704   1.367  1.00  0.00           H  
+HETATM 2940  H2  HOH A 980      37.093  19.487   0.618  1.00  0.00           H  
+HETATM 2941  O   HOH A 981       6.981  23.459  22.217  1.00  0.00           O  
+HETATM 2942  H1  HOH A 981       7.098  23.401  21.269  1.00  0.00           H  
+HETATM 2943  H2  HOH A 981       6.545  24.298  22.357  1.00  0.00           H  
+HETATM 2944  O   HOH A 982      15.341  34.271  19.524  1.00  0.00           O  
+HETATM 2945  H1  HOH A 982      15.316  33.750  20.327  1.00  0.00           H  
+HETATM 2946  H2  HOH A 982      14.671  34.941  19.651  1.00  0.00           H  
+HETATM 2947  O   HOH A 983      10.809  12.146  46.382  1.00  0.00           O  
+HETATM 2948  H1  HOH A 983      11.170  11.278  46.201  1.00  0.00           H  
+HETATM 2949  H2  HOH A 983       9.864  12.010  46.427  1.00  0.00           H  
+HETATM 2950  O   HOH A 984       8.771   6.779   8.960  1.00  0.00           O  
+HETATM 2951  H1  HOH A 984       9.293   5.980   8.875  1.00  0.00           H  
+HETATM 2952  H2  HOH A 984       9.317   7.370   9.475  1.00  0.00           H  
+HETATM 2953  O   HOH A 985       2.988  35.875  39.245  1.00  0.00           O  
+HETATM 2954  H1  HOH A 985       2.533  36.407  39.898  1.00  0.00           H  
+HETATM 2955  H2  HOH A 985       2.909  36.370  38.432  1.00  0.00           H  
+HETATM 2956  O   HOH A 986      21.351  19.921  29.172  1.00  0.00           O  
+HETATM 2957  H1  HOH A 986      20.422  19.916  28.940  1.00  0.00           H  
+HETATM 2958  H2  HOH A 986      21.799  20.182  28.370  1.00  0.00           H  
+HETATM 2959  O   HOH A 987      45.437  20.292  37.419  1.00  0.00           O  
+HETATM 2960  H1  HOH A 987      45.176  20.649  36.570  1.00  0.00           H  
+HETATM 2961  H2  HOH A 987      46.112  19.648  37.214  1.00  0.00           H  
+HETATM 2962  O   HOH A 988      17.931   8.094  39.114  1.00  0.00           O  
+HETATM 2963  H1  HOH A 988      17.126   8.436  39.504  1.00  0.00           H  
+HETATM 2964  H2  HOH A 988      17.944   7.170  39.357  1.00  0.00           H  
+HETATM 2965  O   HOH A 989      27.889  28.102  17.199  1.00  0.00           O  
+HETATM 2966  H1  HOH A 989      27.791  27.478  17.917  1.00  0.00           H  
+HETATM 2967  H2  HOH A 989      28.616  28.664  17.464  1.00  0.00           H  
+HETATM 2968  O   HOH A 990      37.677  44.955  21.483  1.00  0.00           O  
+HETATM 2969  H1  HOH A 990      37.975  44.072  21.698  1.00  0.00           H  
+HETATM 2970  H2  HOH A 990      37.075  44.835  20.751  1.00  0.00           H  
+HETATM 2971  O   HOH A 991       6.914  22.263  10.184  1.00  0.00           O  
+HETATM 2972  H1  HOH A 991       6.341  22.890   9.742  1.00  0.00           H  
+HETATM 2973  H2  HOH A 991       7.064  22.642  11.049  1.00  0.00           H  
+HETATM 2974  O   HOH A 992      27.064  17.468   0.635  1.00  0.00           O  
+HETATM 2975  H1  HOH A 992      26.555  16.663   0.544  1.00  0.00           H  
+HETATM 2976  H2  HOH A 992      26.416  18.169   0.599  1.00  0.00           H  
+HETATM 2977  O   HOH A 993       4.677  25.666  28.109  1.00  0.00           O  
+HETATM 2978  H1  HOH A 993       5.003  25.998  27.273  1.00  0.00           H  
+HETATM 2979  H2  HOH A 993       4.942  24.749  28.126  1.00  0.00           H  
+HETATM 2980  O   HOH A 994       7.990  28.113  30.593  1.00  0.00           O  
+HETATM 2981  H1  HOH A 994       8.873  27.747  30.653  1.00  0.00           H  
+HETATM 2982  H2  HOH A 994       7.873  28.595  31.410  1.00  0.00           H  
+HETATM 2983  O   HOH A 995      26.720  11.533  18.898  1.00  0.00           O  
+HETATM 2984  H1  HOH A 995      26.049  11.602  18.219  1.00  0.00           H  
+HETATM 2985  H2  HOH A 995      27.522  11.837  18.477  1.00  0.00           H  
+HETATM 2986  O   HOH A 996      15.543  41.468  13.907  1.00  0.00           O  
+HETATM 2987  H1  HOH A 996      16.001  41.156  13.126  1.00  0.00           H  
+HETATM 2988  H2  HOH A 996      14.616  41.381  13.694  1.00  0.00           H  
+HETATM 2989  O   HOH A 997      45.367  22.636  41.311  1.00  0.00           O  
+HETATM 2990  H1  HOH A 997      46.300  22.468  41.176  1.00  0.00           H  
+HETATM 2991  H2  HOH A 997      44.947  22.322  40.512  1.00  0.00           H  
+HETATM 2992  O   HOH A 998      44.788  35.783  31.272  1.00  0.00           O  
+HETATM 2993  H1  HOH A 998      44.084  35.846  30.627  1.00  0.00           H  
+HETATM 2994  H2  HOH A 998      45.523  36.246  30.874  1.00  0.00           H  
+HETATM 2995  O   HOH A 999      49.012  34.429   3.015  1.00  0.00           O  
+HETATM 2996  H1  HOH A 999      48.678  33.756   2.422  1.00  0.00           H  
+HETATM 2997  H2  HOH A 999      49.811  34.053   3.381  1.00  0.00           H  
+HETATM 2998  O   HOH A1000      14.621  47.950  33.963  1.00  0.00           O  
+HETATM 2999  H1  HOH A1000      15.556  47.981  33.760  1.00  0.00           H  
+HETATM 3000  H2  HOH A1000      14.188  48.178  33.142  1.00  0.00           H  
+HETATM 3001  O   HOH A1001      38.530  31.297  34.589  1.00  0.00           O  
+HETATM 3002  H1  HOH A1001      39.245  31.393  33.960  1.00  0.00           H  
+HETATM 3003  H2  HOH A1001      37.975  30.612  34.221  1.00  0.00           H  
+HETATM 3004  O   HOH A1002      11.427   6.378  17.630  1.00  0.00           O  
+HETATM 3005  H1  HOH A1002      11.934   5.591  17.832  1.00  0.00           H  
+HETATM 3006  H2  HOH A1002      11.528   6.934  18.400  1.00  0.00           H  
+HETATM 3007  O   HOH A1003      25.470   0.853  26.518  1.00  0.00           O  
+HETATM 3008  H1  HOH A1003      25.395   1.360  27.326  1.00  0.00           H  
+HETATM 3009  H2  HOH A1003      24.949   1.337  25.880  1.00  0.00           H  
+HETATM 3010  O   HOH A1004      44.358  33.493  17.591  1.00  0.00           O  
+HETATM 3011  H1  HOH A1004      44.023  32.687  17.196  1.00  0.00           H  
+HETATM 3012  H2  HOH A1004      45.106  33.211  18.115  1.00  0.00           H  
+HETATM 3013  O   HOH A1005      39.339  18.161  36.351  1.00  0.00           O  
+HETATM 3014  H1  HOH A1005      39.070  17.746  37.170  1.00  0.00           H  
+HETATM 3015  H2  HOH A1005      40.042  18.758  36.602  1.00  0.00           H  
+HETATM 3016  O   HOH A1006      19.784  44.582  16.458  1.00  0.00           O  
+HETATM 3017  H1  HOH A1006      20.494  45.012  15.981  1.00  0.00           H  
+HETATM 3018  H2  HOH A1006      19.678  43.737  16.024  1.00  0.00           H  
+HETATM 3019  O   HOH A1007      10.990  44.441  28.218  1.00  0.00           O  
+HETATM 3020  H1  HOH A1007      11.195  43.703  28.791  1.00  0.00           H  
+HETATM 3021  H2  HOH A1007      10.583  45.087  28.792  1.00  0.00           H  
+HETATM 3022  O   HOH A1008      34.288  41.400   2.723  1.00  0.00           O  
+HETATM 3023  H1  HOH A1008      34.436  40.455   2.695  1.00  0.00           H  
+HETATM 3024  H2  HOH A1008      34.321  41.676   1.809  1.00  0.00           H  
+HETATM 3025  O   HOH A1009      49.206  49.302  41.341  1.00  0.00           O  
+HETATM 3026  H1  HOH A1009      48.761  49.953  41.884  1.00  0.00           H  
+HETATM 3027  H2  HOH A1009      49.876  48.929  41.911  1.00  0.00           H  
+HETATM 3028  O   HOH A1010      40.539  41.039  38.151  1.00  0.00           O  
+HETATM 3029  H1  HOH A1010      39.832  41.451  37.653  1.00  0.00           H  
+HETATM 3030  H2  HOH A1010      41.340  41.335  37.722  1.00  0.00           H  
+HETATM 3031  O   HOH A1011       1.010  39.947  28.635  1.00  0.00           O  
+HETATM 3032  H1  HOH A1011       1.775  40.169  28.103  1.00  0.00           H  
+HETATM 3033  H2  HOH A1011       1.182  39.061  28.947  1.00  0.00           H  
+HETATM 3034  O   HOH A1012      49.720  43.120  24.185  1.00  0.00           O  
+HETATM 3035  H1  HOH A1012      49.748  42.916  23.250  1.00  0.00           H  
+HETATM 3036  H2  HOH A1012      48.819  43.398  24.344  1.00  0.00           H  
+HETATM 3037  O   HOH A1013      37.634  40.802  39.496  1.00  0.00           O  
+HETATM 3038  H1  HOH A1013      37.408  39.992  39.954  1.00  0.00           H  
+HETATM 3039  H2  HOH A1013      38.583  40.870  39.582  1.00  0.00           H  
+HETATM 3040  O   HOH A1014      18.131  34.259  15.777  1.00  0.00           O  
+HETATM 3041  H1  HOH A1014      18.312  34.737  16.587  1.00  0.00           H  
+HETATM 3042  H2  HOH A1014      17.331  33.769  15.961  1.00  0.00           H  
+HETATM 3043  O   HOH A1015      46.095   5.170  48.188  1.00  0.00           O  
+HETATM 3044  H1  HOH A1015      47.030   5.310  48.034  1.00  0.00           H  
+HETATM 3045  H2  HOH A1015      45.661   5.834  47.656  1.00  0.00           H  
+HETATM 3046  O   HOH A1016      47.854  11.464  17.569  1.00  0.00           O  
+HETATM 3047  H1  HOH A1016      46.954  11.776  17.466  1.00  0.00           H  
+HETATM 3048  H2  HOH A1016      48.323  11.831  16.822  1.00  0.00           H  
+HETATM 3049  O   HOH A1017      14.573  22.744  34.903  1.00  0.00           O  
+HETATM 3050  H1  HOH A1017      15.212  22.553  34.216  1.00  0.00           H  
+HETATM 3051  H2  HOH A1017      13.768  22.322  34.608  1.00  0.00           H  
+HETATM 3052  O   HOH A1018      47.040  15.538  15.727  1.00  0.00           O  
+HETATM 3053  H1  HOH A1018      47.116  16.072  14.936  1.00  0.00           H  
+HETATM 3054  H2  HOH A1018      47.012  14.638  15.409  1.00  0.00           H  
+HETATM 3055  O   HOH A1019      49.131  25.861  17.631  1.00  0.00           O  
+HETATM 3056  H1  HOH A1019      48.599  25.524  16.910  1.00  0.00           H  
+HETATM 3057  H2  HOH A1019      48.794  25.420  18.408  1.00  0.00           H  
+HETATM 3058  O   HOH A1020       4.033  44.625  35.493  1.00  0.00           O  
+HETATM 3059  H1  HOH A1020       4.046  44.159  34.657  1.00  0.00           H  
+HETATM 3060  H2  HOH A1020       3.113  44.640  35.748  1.00  0.00           H  
+HETATM 3061  O   HOH A1021      37.973  46.358   9.636  1.00  0.00           O  
+HETATM 3062  H1  HOH A1021      37.824  47.247   9.959  1.00  0.00           H  
+HETATM 3063  H2  HOH A1021      38.912  46.319   9.462  1.00  0.00           H  
+HETATM 3064  O   HOH A1022      35.859  39.993   9.841  1.00  0.00           O  
+HETATM 3065  H1  HOH A1022      35.806  39.289   9.195  1.00  0.00           H  
+HETATM 3066  H2  HOH A1022      36.781  40.023  10.091  1.00  0.00           H  
+HETATM 3067  O   HOH A1023      27.164  18.385  27.109  1.00  0.00           O  
+HETATM 3068  H1  HOH A1023      27.541  18.734  27.917  1.00  0.00           H  
+HETATM 3069  H2  HOH A1023      26.388  17.905  27.391  1.00  0.00           H  
+HETATM 3070  O   HOH A1024      43.009   0.618  37.643  1.00  0.00           O  
+HETATM 3071  H1  HOH A1024      43.436   0.145  38.357  1.00  0.00           H  
+HETATM 3072  H2  HOH A1024      42.813   1.479  38.007  1.00  0.00           H  
+END
\ No newline at end of file
diff --git a/examples/openmm_api/waterbox_31ang.pdb b/examples/openmm_api/waterbox_31ang.pdb
new file mode 100644
index 000000000..75a37cddc
--- /dev/null
+++ b/examples/openmm_api/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/peg_slater_isa/benchmark.xml b/examples/peg_slater_isa/benchmark.xml
new file mode 100644
index 000000000..2dcc5f1a4
--- /dev/null
+++ b/examples/peg_slater_isa/benchmark.xml
@@ -0,0 +1,77 @@
+<ForceField>  
+   <AtomTypes>    
+      <Type class="CT" element="C" mass="12.0107" name="1" />    
+      <Type class="HC" element="H" mass="1.00784" name="2" />    
+      <Type class="OS" element="O" mass="15.999" name="3" />    
+      <Type class="CT" element="C" mass="12.0107" name="4" />    
+      <Type class="HC" element="H" mass="1.00784" name="5" />    
+   </AtomTypes>  
+   <Residues>    
+       <Residue name="TER">      
+           <Atom name="C00" type="1" />      
+           <Atom name="H01" type="2" />      
+           <Atom name="H02" type="2" />      
+           <Atom name="O03" type="3" />      
+           <Atom name="C04" type="4" />      
+           <Atom name="H05" type="5" />      
+           <Atom name="H06" type="5" />      
+           <Atom name="H07" type="5" />      
+           <Bond from="0" to="1" />      
+           <Bond from="0" to="2" />      
+           <Bond from="0" to="3" />      
+           <Bond from="3" to="4" />      
+           <Bond from="4" to="5" />      
+           <Bond from="4" to="6" />      
+           <Bond from="4" to="7" />      
+           <ExternalBond atomName="C00" />      
+       </Residue>    
+       <Residue name="INT">
+           <Atom name="C00" type="1" />      
+           <Atom name="H01" type="2" />      
+           <Atom name="H02" type="2" />      
+           <Atom name="O03" type="3" />      
+           <Atom name="C04" type="1" />      
+           <Atom name="H05" type="2" />      
+           <Atom name="H06" type="2" />      
+           <Bond from="0" to="1" />
+           <Bond from="0" to="2" />
+           <Bond from="0" to="3" />
+           <Bond from="3" to="4" />
+           <Bond from="4" to="5" />
+           <Bond from="4" to="6" />
+           <ExternalBond atomName="C00" />      
+           <ExternalBond atomName="C04" />      
+       </Residue>
+   </Residues>  
+   <AmoebaMultipoleForce direct11Scale="1.0" direct12Scale="1.0" direct13Scale="1.0" direct14Scale="1.0" mpole12Scale="0.5" mpole13Scale="0.5" mpole14Scale="0.8" mpole15Scale="0.8" mutual11Scale="0.0" mutual12Scale="0.0" mutual13Scale="1.0" mutual14Scale="1.0" polar12Scale="1.0" polar13Scale="0.0" polar14Intra="0.5" polar14Scale="1.0" polar15Scale="1.0">    
+        <Multipole c0="0.14574378" d1="0.00158195" d2="0.00011841" d3="0.00693851" kx="1" kz="3" q11="-0.00005399" q21="0.00000367" q22="-0.00005356" q31="-0.00002917" q32="0.00000185" q33="0.00010755" type="1" />    
+        <Multipole c0="0.02178918" d1="-0.00043629" d2="0.00004082" d3="-0.00219400" kx="2" kz="1" q11="-0.00002509" q21="0.00000025" q22="0.00000855" q31="0.00000249" q32="-0.00000070" q33="0.00001654" type="2" />    
+        <Multipole c0="-0.34690552" d1="0.00074502" d2="-0.00008518" d3="0.01025277" kx="4" kz="-1" q11="0.00033647" q21="-0.00000009" q22="-0.00023636" q31="0.00000021" q32="0.00000353" q33="-0.00010012" type="3" />    
+        <Multipole c0="-0.34690552" d1="0.00074502" d2="-0.00008518" d3="0.01025277" kx="1" kz="-1" q11="0.00033647" q21="-0.00000009" q22="-0.00023636" q31="0.00000021" q32="0.00000353" q33="-0.00010012" type="3" />    
+        <Multipole c0="0.00942772" d1="0.00001267" d2="0.00003435" d3="0.00815618" kx="5" kz="3" q11="-0.00006481" q21="0.00000355" q22="-0.00006754" q31="0.00000077" q32="0.00000115" q33="0.00013235" type="4" />    
+        <Multipole c0="0.04964274" d1="0.00046553" d2="-0.00001268" d3="-0.00206894" kx="3" kz="4" q11="0.00001716" q21="-0.00000005" q22="-0.00003286" q31="0.00000060" q32="0.00000033" q33="0.00001570" type="5" />    
+        <Polarize pgrp1="1" pgrp2="2" pgrp3="3" polarizability="1.072970e-03" thole="0.33" type="1" />    
+        <Polarize pgrp1="1" polarizability="3.680091e-04" thole="0.33" type="2" />    
+        <Polarize pgrp1="1" pgrp2="4" polarizability="6.192140e-04" thole="0.33" type="3" />    
+        <Polarize pgrp1="3" pgrp2="5" polarizability="1.099428e-03" thole="0.33" type="4" />    
+        <Polarize pgrp1="4" polarizability="3.365314e-04" thole="0.33" type="5" />    
+   </AmoebaMultipoleForce>  
+   <CustomNonbondedForce bondCutoff="4" energy="A*exp(-B*r) - 138.935584*exp(-B*r)*(1+B*r)*Q/r
+ - (1-exp(-x)*(1+x+0.5*x^2+x^3/6+x^4/24+x^5/120+x^6/720)) * C6/(r^6)
+ - (1-exp(-x)*(1+x+0.5*x^2+x^3/6+x^4/24+x^5/120+x^6/720+x^7/5040+x^8/40320)) * C8/(r^8)
+ - (1-exp(-x)*(1+x+0.5*x^2+x^3/6+x^4/24+x^5/120+x^6/720+x^7/5040+x^8/40320+x^9/362880+x^10/3628800)) * C10/(r^10);
+ x=B*r - (2*B^2*r+3*B)/(B^2*r^2+3*B*r+3)*r;
+ B=sqrt(B1*B2); Q=Q1*Q2; C6=sqrt(C61*C62); C8=sqrt(C81*C82); C10=sqrt(C101*C102); A=sqrt(A1*A2)">    
+        <PerParticleParameter name="B" />    
+        <PerParticleParameter name="Q" />    
+        <PerParticleParameter name="C6" />    
+        <PerParticleParameter name="C8" />    
+        <PerParticleParameter name="C10" />    
+        <PerParticleParameter name="A" />    
+        <Atom A="0.0" type="1" B="3.977508e+01" C6="1.507393e-03" C8="1.241793e-04" C10="4.890285e-06" Q="1.457438e-01" />    
+        <Atom A="0.0" type="2" B="4.596271e+01" C6="1.212045e-04" C8="4.577425e-06" C10="8.708729e-08" Q="2.178918e-02" />    
+        <Atom A="0.0" type="3" B="4.637414e+01" C6="7.159800e-04" C8="5.846871e-05" C10="2.282115e-06" Q="-3.469055e-01" />    
+        <Atom A="0.0" type="4" B="3.831504e+01" C6="1.523005e-03" C8="1.127912e-04" C10="4.005600e-06" Q="9.427719e-03" />    
+        <Atom A="0.0" type="5" B="4.632228e+01" C6="1.136931e-04" C8="4.123377e-06" C10="7.495037e-08" Q="4.964274e-02" />    
+   </CustomNonbondedForce>  
+</ForceField>
diff --git a/examples/peg_slater_isa/calc_energy_comps.py b/examples/peg_slater_isa/calc_energy_comps.py
new file mode 100755
index 000000000..8066a28d9
--- /dev/null
+++ b/examples/peg_slater_isa/calc_energy_comps.py
@@ -0,0 +1,202 @@
+#!/usr/bin/env python
+import numpy as np
+import openmm
+from openmm import *
+from openmm.app import *
+from openmm.unit import *
+import jax
+import jax_md
+import jax.numpy as jnp
+import dmff
+from dmff.api import Hamiltonian
+import pickle
+import time
+
+
+if __name__ == '__main__':
+    ff = 'forcefield.xml'
+    pdb_AB = PDBFile('peg2_dimer.pdb')
+    pdb_A = PDBFile('peg2.pdb')
+    pdb_B = PDBFile('peg2.pdb')
+    H_AB = Hamiltonian(ff)
+    H_A = Hamiltonian(ff)
+    H_B = Hamiltonian(ff)
+    pme_generator_AB, \
+            disp_generator_AB, \
+            ex_generator_AB, \
+            sr_es_generator_AB, \
+            sr_pol_generator_AB, \
+            sr_disp_generator_AB, \
+            dhf_generator_AB, \
+            dmp_es_generator_AB, \
+            dmp_disp_generator_AB = H_AB.getGenerators()
+    pme_generator_A, \
+            disp_generator_A, \
+            ex_generator_A, \
+            sr_es_generator_A, \
+            sr_pol_generator_A, \
+            sr_disp_generator_A, \
+            dhf_generator_A, \
+            dmp_es_generator_A, \
+            dmp_disp_generator_A = H_A.getGenerators()
+    pme_generator_B, \
+            disp_generator_B, \
+            ex_generator_B, \
+            sr_es_generator_B, \
+            sr_pol_generator_B, \
+            sr_disp_generator_B, \
+            dhf_generator_B, \
+            dmp_es_generator_B, \
+            dmp_disp_generator_B = H_B.getGenerators()
+
+    rc = 15
+
+    # get potential functions
+    potentials_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_AB, \
+            pot_disp_AB, \
+            pot_ex_AB, \
+            pot_sr_es_AB, \
+            pot_sr_pol_AB, \
+            pot_sr_disp_AB, \
+            pot_dhf_AB, \
+            pot_dmp_es_AB, \
+            pot_dmp_disp_AB = potentials_AB
+    potentials_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_A, \
+            pot_disp_A, \
+            pot_ex_A, \
+            pot_sr_es_A, \
+            pot_sr_pol_A, \
+            pot_sr_disp_A, \
+            pot_dhf_A, \
+            pot_dmp_es_A, \
+            pot_dmp_disp_A = potentials_A
+    potentials_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_B, \
+            pot_disp_B, \
+            pot_ex_B, \
+            pot_sr_es_B, \
+            pot_sr_pol_B, \
+            pot_sr_disp_B, \
+            pot_dhf_B, \
+            pot_dmp_es_B, \
+            pot_dmp_disp_B = potentials_B
+
+    pos_AB0 = jnp.array(pdb_AB.positions._value) * 10
+    n_atoms = len(pos_AB0)
+    n_atoms_A = n_atoms // 2
+    n_atoms_B = n_atoms // 2
+    pos_A0 = jnp.array(pdb_AB.positions._value[:n_atoms_A]) * 10
+    pos_B0 = jnp.array(pdb_AB.positions._value[n_atoms_A:n_atoms]) * 10
+    box = jnp.array(pdb_AB.topology.getPeriodicBoxVectors()._value) * 10
+    # nn list initial allocation
+    displacement_fn, shift_fn = jax_md.space.periodic_general(box, fractional_coordinates=False)
+    neighbor_list_fn = jax_md.partition.neighbor_list(displacement_fn, box, rc, 0, format=jax_md.partition.OrderedSparse)
+    nbr_AB = neighbor_list_fn.allocate(pos_AB0)
+    nbr_A = neighbor_list_fn.allocate(pos_A0)
+    nbr_B = neighbor_list_fn.allocate(pos_B0)
+    pairs_AB = np.array(nbr_AB.idx.T)
+    pairs_A = np.array(nbr_A.idx.T)
+    pairs_B = np.array(nbr_B.idx.T)
+    pairs_AB =  pairs_AB[pairs_AB[:, 0] < pairs_AB[:, 1]]
+    pairs_A =  pairs_A[pairs_A[:, 0] < pairs_A[:, 1]]
+    pairs_B =  pairs_B[pairs_B[:, 0] < pairs_B[:, 1]]
+
+    # load data
+    with open('data.pickle', 'rb') as ifile:
+        data = pickle.load(ifile)
+
+    keys = list(data.keys())
+    keys.sort()
+    # for sid in keys:
+    for sid in ['000']:
+        scan_res = data[sid]
+        scan_res['tot_full'] = scan_res['tot'].copy()
+        npts = len(scan_res['tot'])
+        print(sid)
+
+        for ipt in range(npts):
+            E_es_ref = scan_res['es'][ipt]
+            E_pol_ref = scan_res['pol'][ipt]
+            E_disp_ref = scan_res['disp'][ipt]
+            E_ex_ref = scan_res['ex'][ipt]
+            E_dhf_ref = scan_res['dhf'][ipt]
+            E_tot_ref = scan_res['tot'][ipt]
+
+            # get position array
+            pos_A = jnp.array(scan_res['posA'][ipt])
+            pos_B = jnp.array(scan_res['posB'][ipt])
+            pos_AB = jnp.concatenate([pos_A, pos_B], axis=0)
+     
+
+            #####################
+            # exchange repulsion
+            #####################
+            E_ex_AB = pot_ex_AB(pos_AB, box, pairs_AB, ex_generator_AB.params)
+            E_ex_A = pot_ex_A(pos_A, box, pairs_A, ex_generator_AB.params)
+            E_ex_B = pot_ex_B(pos_B, box, pairs_B, ex_generator_AB.params)
+            E_ex = E_ex_AB - E_ex_A - E_ex_B
+
+            #######################
+            # electrostatic + pol
+            #######################
+            E_AB = pot_pme_AB(pos_AB, box, pairs_AB, pme_generator_AB.params)
+            E_A = pot_pme_A(pos_A, box, pairs_A, pme_generator_A.params)
+            E_B = pot_pme_B(pos_B, box, pairs_A, pme_generator_B.params)
+            E_espol = E_AB - E_A - E_B
+
+            # use induced dipole of monomers to compute electrostatic interaction
+            U_ind_AB = jnp.vstack((pme_generator_A.pme_force.U_ind, pme_generator_B.pme_force.U_ind))
+            params = pme_generator_AB.params
+            map_atypes = pme_generator_AB.map_atomtype
+            Q_local = params['Q_local'][map_atypes]
+            pol = params['pol'][map_atypes]
+            tholes = params['tholes'][map_atypes]
+            pme_force = pme_generator_AB.pme_force
+            E_AB_nonpol = pme_force.energy_fn(pos_AB, box, pairs_AB, Q_local, U_ind_AB, pol, tholes, params['mScales'], params['pScales'], params['dScales'])
+            E_es = E_AB_nonpol - E_A - E_B
+            E_dmp_es = pot_dmp_es_AB(pos_AB, box, pairs_AB, dmp_es_generator_AB.params) \
+                     - pot_dmp_es_A(pos_A, box, pairs_A, dmp_es_generator_A.params) \
+                     - pot_dmp_es_B(pos_B, box, pairs_B, dmp_es_generator_B.params)
+            E_sr_es = pot_sr_es_AB(pos_AB, box, pairs_AB, sr_es_generator_AB.params) \
+                    - pot_sr_es_A(pos_A, box, pairs_A, sr_es_generator_AB.params) \
+                    - pot_sr_es_B(pos_B, box, pairs_B, sr_es_generator_AB.params)
+
+
+            ###################################
+            # polarization (induction) energy
+            ###################################
+            E_pol = E_espol - E_es
+            E_sr_pol = pot_sr_pol_AB(pos_AB, box, pairs_AB, sr_pol_generator_AB.params) \
+                     - pot_sr_pol_A(pos_A, box, pairs_A, sr_pol_generator_AB.params) \
+                     - pot_sr_pol_B(pos_B, box, pairs_B, sr_pol_generator_AB.params)
+
+
+            #############
+            # dispersion
+            #############
+            E_AB_disp = pot_disp_AB(pos_AB, box, pairs_AB, disp_generator_AB.params)
+            E_A_disp = pot_disp_A(pos_A, box, pairs_A, disp_generator_AB.params)
+            E_B_disp = pot_disp_B(pos_B, box, pairs_B, disp_generator_AB.params)
+            E_disp = E_AB_disp - E_A_disp - E_B_disp
+            E_dmp_disp = pot_dmp_disp_AB(pos_AB, box, pairs_AB, dmp_disp_generator_AB.params) \
+                       - pot_dmp_disp_A(pos_A, box, pairs_A, dmp_disp_generator_A.params) \
+                       - pot_dmp_disp_B(pos_B, box, pairs_B, dmp_disp_generator_B.params)
+            E_sr_disp = pot_sr_disp_AB(pos_AB, box, pairs_AB, sr_disp_generator_AB.params) \
+                      - pot_sr_disp_A(pos_A, box, pairs_A, sr_disp_generator_AB.params) \
+                      - pot_sr_disp_B(pos_B, box, pairs_B, sr_disp_generator_AB.params)
+
+            ###########
+            # dhf
+            ###########
+            E_AB_dhf = pot_dhf_AB(pos_AB, box, pairs_AB, dhf_generator_AB.params)
+            E_A_dhf = pot_dhf_A(pos_A, box, pairs_A, dhf_generator_AB.params)
+            E_B_dhf = pot_dhf_B(pos_B, box, pairs_B, dhf_generator_AB.params)
+            E_dhf = E_AB_dhf - E_A_dhf - E_B_dhf
+
+            # total energy
+            E_tot = (E_es + E_sr_es + E_dmp_es) + (E_ex) + (E_pol + E_sr_pol) + (E_disp + E_dmp_disp + E_sr_disp) + (E_dhf)
+            # print(E_dmp_es + E_disp + E_dmp_disp)
+            print(E_es + E_pol)
+
diff --git a/examples/peg_slater_isa/check.py b/examples/peg_slater_isa/check.py
new file mode 100755
index 000000000..5b2f22abd
--- /dev/null
+++ b/examples/peg_slater_isa/check.py
@@ -0,0 +1,262 @@
+#!/usr/bin/env python
+import sys
+import numpy as np
+import openmm
+from openmm import *
+from openmm.app import *
+from openmm.unit import *
+import jax
+import jax_md
+import jax.numpy as jnp
+import dmff
+from dmff.api import Hamiltonian
+import pickle
+import time
+from jax import value_and_grad, jit
+import optax
+
+
+if __name__ == '__main__':
+    ff = 'forcefield.xml'
+    pdb_AB = PDBFile('peg2_dimer.pdb')
+    pdb_A = PDBFile('peg2.pdb')
+    pdb_B = PDBFile('peg2.pdb')
+    param_file = 'params.0.pickle'
+    H_AB = Hamiltonian(ff)
+    H_A = Hamiltonian(ff)
+    H_B = Hamiltonian(ff)
+    pme_generator_AB, \
+            disp_generator_AB, \
+            ex_generator_AB, \
+            sr_es_generator_AB, \
+            sr_pol_generator_AB, \
+            sr_disp_generator_AB, \
+            dhf_generator_AB, \
+            dmp_es_generator_AB, \
+            dmp_disp_generator_AB = H_AB.getGenerators()
+    pme_generator_A, \
+            disp_generator_A, \
+            ex_generator_A, \
+            sr_es_generator_A, \
+            sr_pol_generator_A, \
+            sr_disp_generator_A, \
+            dhf_generator_A, \
+            dmp_es_generator_A, \
+            dmp_disp_generator_A = H_A.getGenerators()
+    pme_generator_B, \
+            disp_generator_B, \
+            ex_generator_B, \
+            sr_es_generator_B, \
+            sr_pol_generator_B, \
+            sr_disp_generator_B, \
+            dhf_generator_B, \
+            dmp_es_generator_B, \
+            dmp_disp_generator_B = H_B.getGenerators()
+
+    rc = 15
+
+    # get potential functions
+    potentials_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_AB, \
+            pot_disp_AB, \
+            pot_ex_AB, \
+            pot_sr_es_AB, \
+            pot_sr_pol_AB, \
+            pot_sr_disp_AB, \
+            pot_dhf_AB, \
+            pot_dmp_es_AB, \
+            pot_dmp_disp_AB = potentials_AB
+    potentials_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_A, \
+            pot_disp_A, \
+            pot_ex_A, \
+            pot_sr_es_A, \
+            pot_sr_pol_A, \
+            pot_sr_disp_A, \
+            pot_dhf_A, \
+            pot_dmp_es_A, \
+            pot_dmp_disp_A = potentials_A
+    potentials_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_B, \
+            pot_disp_B, \
+            pot_ex_B, \
+            pot_sr_es_B, \
+            pot_sr_pol_B, \
+            pot_sr_disp_B, \
+            pot_dhf_B, \
+            pot_dmp_es_B, \
+            pot_dmp_disp_B = potentials_B
+
+    # init positions used to set up neighbor list
+    pos_AB0 = jnp.array(pdb_AB.positions._value) * 10
+    n_atoms = len(pos_AB0)
+    n_atoms_A = n_atoms // 2
+    n_atoms_B = n_atoms // 2
+    pos_A0 = jnp.array(pdb_AB.positions._value[:n_atoms_A]) * 10
+    pos_B0 = jnp.array(pdb_AB.positions._value[n_atoms_A:n_atoms]) * 10
+    box = jnp.array(pdb_AB.topology.getPeriodicBoxVectors()._value) * 10
+
+    # nn list initial allocation
+    displacement_fn, shift_fn = jax_md.space.periodic_general(box, fractional_coordinates=False)
+    neighbor_list_fn = jax_md.partition.neighbor_list(displacement_fn, box, rc, 0, format=jax_md.partition.OrderedSparse)
+    nbr_AB = neighbor_list_fn.allocate(pos_AB0)
+    nbr_A = neighbor_list_fn.allocate(pos_A0)
+    nbr_B = neighbor_list_fn.allocate(pos_B0)
+    pairs_AB = np.array(nbr_AB.idx.T)
+    pairs_A = np.array(nbr_A.idx.T)
+    pairs_B = np.array(nbr_B.idx.T)
+    pairs_AB =  pairs_AB[pairs_AB[:, 0] < pairs_AB[:, 1]]
+    pairs_A =  pairs_A[pairs_A[:, 0] < pairs_A[:, 1]]
+    pairs_B =  pairs_B[pairs_B[:, 0] < pairs_B[:, 1]]
+
+
+    # construct total force field params
+    comps = ['ex', 'es', 'pol', 'disp', 'dhf', 'tot']
+    # load parameters
+    with open(param_file, 'rb') as ifile:
+        params = pickle.load(ifile)
+
+    # setting up params for all calculators
+    params_ex = {}
+    params_sr_es = {}
+    params_sr_pol = {}
+    params_sr_disp = {}
+    params_dhf = {}
+    params_dmp_es = {}
+    params_dmp_disp = {}
+    for k in ['B', 'mScales']:
+        params_ex[k] = params[k]
+        params_sr_es[k] = params[k]
+        params_sr_pol[k] = params[k]
+        params_sr_disp[k] = params[k]
+        params_dhf[k] = params[k]
+        params_dmp_es[k] = params[k]
+        params_dmp_disp[k] = params[k]
+    params_ex['A'] = params['A_ex']
+    params_sr_es['A'] = params['A_es']
+    params_sr_pol['A'] = params['A_pol']
+    params_sr_disp['A'] = params['A_disp']
+    params_dhf['A'] = params['A_dhf']
+    # damping parameters
+    params_dmp_es['Q'] = params['Q']
+    params_dmp_disp['C6'] = params['C6']
+    params_dmp_disp['C8'] = params['C8']
+    params_dmp_disp['C10'] = params['C10']
+    # long range parameters
+    params_espol = {}
+    for k in ['mScales', 'pScales', 'dScales', 'Q_local', 'pol', 'tholes']:
+        params_espol[k] = params[k]
+    params_disp = {}
+    for k in ['B', 'C6', 'C8', 'C10', 'mScales']:
+        params_disp[k] = params[k]
+
+
+    # load data
+    with open('data.pickle', 'rb') as ifile:
+        data = pickle.load(ifile)
+    with open('data_sr.pickle', 'rb') as ifile:
+        data_sr = pickle.load(ifile)
+    with open('data_lr.pickle', 'rb') as ifile:
+        data_lr = pickle.load(ifile)
+    sids = list(data.keys())
+    sids.sort()
+
+    # run test
+    # for sid in sids:
+    for sid in [sys.argv[1]]:
+        scan_res = data[sid]
+        scan_res_sr = data_sr[sid]
+        scan_res_lr = data_lr[sid]
+        npts = len(scan_res['tot'])
+
+        for ipt in range(npts):
+            E_es_ref = scan_res['es'][ipt]
+            E_pol_ref = scan_res['pol'][ipt]
+            E_disp_ref = scan_res['disp'][ipt]
+            E_ex_ref = scan_res['ex'][ipt]
+            E_dhf_ref = scan_res['dhf'][ipt]
+            E_tot_ref = scan_res['tot'][ipt]
+
+            pos_A = jnp.array(scan_res['posA'][ipt])
+            pos_B = jnp.array(scan_res['posB'][ipt])
+            pos_AB = jnp.concatenate([pos_A, pos_B], axis=0)
+
+            #####################
+            # exchange repulsion
+            #####################
+            E_ex_AB = pot_ex_AB(pos_AB, box, pairs_AB, params_ex)
+            E_ex_A = pot_ex_A(pos_A, box, pairs_A, params_ex)
+            E_ex_B = pot_ex_B(pos_B, box, pairs_B, params_ex)
+            E_ex = E_ex_AB - E_ex_A - E_ex_B
+
+            #######################
+            # electrostatic + pol
+            #######################
+            E_AB = pot_pme_AB(pos_AB, box, pairs_AB, params_espol)
+            E_A = pot_pme_A(pos_A, box, pairs_A, params_espol)
+            E_B = pot_pme_B(pos_B, box, pairs_A, params_espol)
+            E_espol = E_AB - E_A - E_B
+
+            # use induced dipole of monomers to compute electrostatic interaction
+            U_ind_AB = jnp.vstack((pme_generator_A.pme_force.U_ind, pme_generator_B.pme_force.U_ind))
+            params = params_espol
+            map_atypes = pme_generator_AB.map_atomtype
+            Q_local = params['Q_local'][map_atypes]
+            pol = params['pol'][map_atypes]
+            tholes = params['tholes'][map_atypes]
+            pme_force = pme_generator_AB.pme_force
+            E_AB_nonpol = pme_force.energy_fn(pos_AB, box, pairs_AB, Q_local, U_ind_AB, pol, tholes, params['mScales'], params['pScales'], params['dScales'])
+            E_es = E_AB_nonpol - E_A - E_B
+            E_dmp_es = pot_dmp_es_AB(pos_AB, box, pairs_AB, params_dmp_es) \
+                     - pot_dmp_es_A(pos_A, box, pairs_A, params_dmp_es) \
+                     - pot_dmp_es_B(pos_B, box, pairs_B, params_dmp_es)
+            E_sr_es = pot_sr_es_AB(pos_AB, box, pairs_AB, params_sr_es) \
+                    - pot_sr_es_A(pos_A, box, pairs_A, params_sr_es) \
+                    - pot_sr_es_B(pos_B, box, pairs_B, params_sr_es)
+
+
+            ###################################
+            # polarization (induction) energy
+            ###################################
+            E_pol = E_espol - E_es
+            E_sr_pol = pot_sr_pol_AB(pos_AB, box, pairs_AB, params_sr_pol) \
+                     - pot_sr_pol_A(pos_A, box, pairs_A, params_sr_pol) \
+                     - pot_sr_pol_B(pos_B, box, pairs_B, params_sr_pol)
+
+
+            #############
+            # dispersion
+            #############
+            E_AB_disp = pot_disp_AB(pos_AB, box, pairs_AB, params_disp)
+            E_A_disp = pot_disp_A(pos_A, box, pairs_A, params_disp)
+            E_B_disp = pot_disp_B(pos_B, box, pairs_B, params_disp)
+            E_disp = E_AB_disp - E_A_disp - E_B_disp
+            E_dmp_disp = pot_dmp_disp_AB(pos_AB, box, pairs_AB, params_dmp_disp) \
+                       - pot_dmp_disp_A(pos_A, box, pairs_A, params_dmp_disp) \
+                       - pot_dmp_disp_B(pos_B, box, pairs_B, params_dmp_disp)
+            E_sr_disp = pot_sr_disp_AB(pos_AB, box, pairs_AB, params_sr_disp) \
+                      - pot_sr_disp_A(pos_A, box, pairs_A, params_sr_disp) \
+                      - pot_sr_disp_B(pos_B, box, pairs_B, params_sr_disp)
+
+            ###########
+            # dhf
+            ###########
+            E_AB_dhf = pot_dhf_AB(pos_AB, box, pairs_AB, params_dhf)
+            E_A_dhf = pot_dhf_A(pos_A, box, pairs_A, params_dhf)
+            E_B_dhf = pot_dhf_B(pos_B, box, pairs_B, params_dhf)
+            E_dhf = E_AB_dhf - E_A_dhf - E_B_dhf
+
+            # total energy
+            E_tot = (E_es + E_sr_es + E_dmp_es) + (E_ex) + (E_pol + E_sr_pol) + (E_disp + E_dmp_disp + E_sr_disp) + (E_dhf)
+            E_tot_sr = (E_sr_es + E_dmp_es) + (E_ex) + (E_sr_pol) + (E_sr_disp + E_dmp_disp) + (E_dhf)
+            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/data.pickle b/examples/peg_slater_isa/data.pickle
new file mode 100644
index 000000000..e2ab58d9c
Binary files /dev/null and b/examples/peg_slater_isa/data.pickle differ
diff --git a/examples/peg_slater_isa/data_lr.pickle b/examples/peg_slater_isa/data_lr.pickle
new file mode 100644
index 000000000..928c60557
Binary files /dev/null and b/examples/peg_slater_isa/data_lr.pickle differ
diff --git a/examples/peg_slater_isa/data_sr.pickle b/examples/peg_slater_isa/data_sr.pickle
new file mode 100644
index 000000000..82276c420
Binary files /dev/null and b/examples/peg_slater_isa/data_sr.pickle differ
diff --git a/examples/peg_slater_isa/fit.py b/examples/peg_slater_isa/fit.py
new file mode 100755
index 000000000..d5b5bccb8
--- /dev/null
+++ b/examples/peg_slater_isa/fit.py
@@ -0,0 +1,298 @@
+#!/usr/bin/env python
+import sys
+import numpy as np
+import openmm
+from openmm import *
+from openmm.app import *
+from openmm.unit import *
+import jax
+import jax_md
+import jax.numpy as jnp
+import dmff
+from dmff.api import Hamiltonian
+import pickle
+import time
+from jax import value_and_grad, jit
+import optax
+
+
+if __name__ == '__main__':
+    restart = 'params.0.pickle' # None
+    ff = 'forcefield.xml'
+    pdb_AB = PDBFile('peg2_dimer.pdb')
+    pdb_A = PDBFile('peg2.pdb')
+    pdb_B = PDBFile('peg2.pdb')
+    H_AB = Hamiltonian(ff)
+    H_A = Hamiltonian(ff)
+    H_B = Hamiltonian(ff)
+    pme_generator_AB, \
+            disp_generator_AB, \
+            ex_generator_AB, \
+            sr_es_generator_AB, \
+            sr_pol_generator_AB, \
+            sr_disp_generator_AB, \
+            dhf_generator_AB, \
+            dmp_es_generator_AB, \
+            dmp_disp_generator_AB = H_AB.getGenerators()
+    pme_generator_A, \
+            disp_generator_A, \
+            ex_generator_A, \
+            sr_es_generator_A, \
+            sr_pol_generator_A, \
+            sr_disp_generator_A, \
+            dhf_generator_A, \
+            dmp_es_generator_A, \
+            dmp_disp_generator_A = H_A.getGenerators()
+    pme_generator_B, \
+            disp_generator_B, \
+            ex_generator_B, \
+            sr_es_generator_B, \
+            sr_pol_generator_B, \
+            sr_disp_generator_B, \
+            dhf_generator_B, \
+            dmp_es_generator_B, \
+            dmp_disp_generator_B = H_B.getGenerators()
+
+    rc = 15
+
+    # get potential functions
+    potentials_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_AB, \
+            pot_disp_AB, \
+            pot_ex_AB, \
+            pot_sr_es_AB, \
+            pot_sr_pol_AB, \
+            pot_sr_disp_AB, \
+            pot_dhf_AB, \
+            pot_dmp_es_AB, \
+            pot_dmp_disp_AB = potentials_AB
+    potentials_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_A, \
+            pot_disp_A, \
+            pot_ex_A, \
+            pot_sr_es_A, \
+            pot_sr_pol_A, \
+            pot_sr_disp_A, \
+            pot_dhf_A, \
+            pot_dmp_es_A, \
+            pot_dmp_disp_A = potentials_A
+    potentials_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_B, \
+            pot_disp_B, \
+            pot_ex_B, \
+            pot_sr_es_B, \
+            pot_sr_pol_B, \
+            pot_sr_disp_B, \
+            pot_dhf_B, \
+            pot_dmp_es_B, \
+            pot_dmp_disp_B = potentials_B
+
+    pos_AB0 = jnp.array(pdb_AB.positions._value) * 10
+    n_atoms = len(pos_AB0)
+    n_atoms_A = n_atoms // 2
+    n_atoms_B = n_atoms // 2
+    pos_A0 = jnp.array(pdb_AB.positions._value[:n_atoms_A]) * 10
+    pos_B0 = jnp.array(pdb_AB.positions._value[n_atoms_A:n_atoms]) * 10
+    box = jnp.array(pdb_AB.topology.getPeriodicBoxVectors()._value) * 10
+    # nn list initial allocation
+    displacement_fn, shift_fn = jax_md.space.periodic_general(box, fractional_coordinates=False)
+    neighbor_list_fn = jax_md.partition.neighbor_list(displacement_fn, box, rc, 0, format=jax_md.partition.OrderedSparse)
+    nbr_AB = neighbor_list_fn.allocate(pos_AB0)
+    nbr_A = neighbor_list_fn.allocate(pos_A0)
+    nbr_B = neighbor_list_fn.allocate(pos_B0)
+    pairs_AB = np.array(nbr_AB.idx.T)
+    pairs_A = np.array(nbr_A.idx.T)
+    pairs_B = np.array(nbr_B.idx.T)
+
+
+    # construct total force field params
+    comps = ['ex', 'es', 'pol', 'disp', 'dhf', 'tot']
+    weights_comps = jnp.array([0.001, 0.001, 0.001, 0.001, 0.001, 1.0])
+    if restart is None:
+        params = {}
+        sr_generators = {
+                'ex': ex_generator_AB,
+                'es': sr_es_generator_AB,
+                'pol': sr_pol_generator_AB,
+                'disp': sr_disp_generator_AB,
+                'dhf': dhf_generator_AB,
+                }
+        for k in pme_generator_AB.params:
+            params[k] = pme_generator_AB.params[k]
+        for k in disp_generator_AB.params:
+            params[k] = disp_generator_AB.params[k]
+        for c in comps:
+            if c == 'tot':
+                continue
+            gen = sr_generators[c]
+            for k in gen.params:
+                if k == 'A':
+                    params['A_'+c] = gen.params[k]
+                else:
+                    params[k] = gen.params[k]
+        # a random initialization of A
+        for c in comps:
+            if c == 'tot':
+                continue
+            params['A_'+c] = jnp.array(np.random.random(params['A_'+c].shape))
+        # specify charges for es damping
+        params['Q'] = dmp_es_generator_AB.params['Q']
+    else:
+        with open(restart, 'rb') as ifile:
+            params = pickle.load(ifile)
+
+
+    @jit
+    def MSELoss(params, scan_res):
+        '''
+        The weighted mean squared error loss function
+        Conducted for each scan
+        '''
+        E_tot_full = scan_res['tot_full']
+        kT = 2.494 # 300 K = 2.494 kJ/mol
+        weights_pts = jnp.piecewise(E_tot_full, [E_tot_full<25, E_tot_full>=25], [lambda x: jnp.array(1.0), lambda x: jnp.exp(-(x-25)/kT)])
+        npts = len(weights_pts)
+        
+        energies = {
+                'ex': jnp.zeros(npts), 
+                'es': jnp.zeros(npts), 
+                'pol': jnp.zeros(npts),
+                'disp': jnp.zeros(npts),
+                'dhf': jnp.zeros(npts),
+                'tot': jnp.zeros(npts)
+                }
+
+        # setting up params for all calculators
+        params_ex = {}
+        params_sr_es = {}
+        params_sr_pol = {}
+        params_sr_disp = {}
+        params_dhf = {}
+        params_dmp_es = {}  # electrostatic damping
+        params_dmp_disp = {} # dispersion damping
+        for k in ['B', 'mScales']:
+            params_ex[k] = params[k]
+            params_sr_es[k] = params[k]
+            params_sr_pol[k] = params[k]
+            params_sr_disp[k] = params[k]
+            params_dhf[k] = params[k]
+            params_dmp_es[k] = params[k]
+            params_dmp_disp[k] = params[k]
+        params_ex['A'] = params['A_ex']
+        params_sr_es['A'] = params['A_es']
+        params_sr_pol['A'] = params['A_pol']
+        params_sr_disp['A'] = params['A_disp']
+        params_dhf['A'] = params['A_dhf']
+        # damping parameters
+        params_dmp_es['Q'] = params['Q']
+        params_dmp_disp['C6'] = params['C6']
+        params_dmp_disp['C8'] = params['C8']
+        params_dmp_disp['C10'] = params['C10']
+
+        # calculate each points, only the short range and damping components
+        for ipt in range(npts):
+            # get position array
+            pos_A = jnp.array(scan_res['posA'][ipt])
+            pos_B = jnp.array(scan_res['posB'][ipt])
+            pos_AB = jnp.concatenate([pos_A, pos_B], axis=0)
+     
+            #####################
+            # exchange repulsion
+            #####################
+            E_ex_AB = pot_ex_AB(pos_AB, box, pairs_AB, params_ex)
+            E_ex_A = pot_ex_A(pos_A, box, pairs_A, params_ex)
+            E_ex_B = pot_ex_B(pos_B, box, pairs_B, params_ex)
+            E_ex = E_ex_AB - E_ex_A - E_ex_B
+
+            #######################
+            # electrostatic + pol
+            #######################
+            E_dmp_es = pot_dmp_es_AB(pos_AB, box, pairs_AB, params_dmp_es) \
+                     - pot_dmp_es_A(pos_A, box, pairs_A, params_dmp_es) \
+                     - pot_dmp_es_B(pos_B, box, pairs_B, params_dmp_es)
+            E_sr_es = pot_sr_es_AB(pos_AB, box, pairs_AB, params_sr_es) \
+                    - pot_sr_es_A(pos_A, box, pairs_A, params_sr_es) \
+                    - pot_sr_es_B(pos_B, box, pairs_B, params_sr_es)
+
+            ###################################
+            # polarization (induction) energy
+            ###################################
+            E_sr_pol = pot_sr_pol_AB(pos_AB, box, pairs_AB, params_sr_pol) \
+                     - pot_sr_pol_A(pos_A, box, pairs_A, params_sr_pol) \
+                     - pot_sr_pol_B(pos_B, box, pairs_B, params_sr_pol)
+
+            #############
+            # dispersion
+            #############
+            E_dmp_disp = pot_dmp_disp_AB(pos_AB, box, pairs_AB, params_dmp_disp) \
+                       - pot_dmp_disp_A(pos_A, box, pairs_A, params_dmp_disp) \
+                       - pot_dmp_disp_B(pos_B, box, pairs_B, params_dmp_disp)
+            E_sr_disp = pot_sr_disp_AB(pos_AB, box, pairs_AB, params_sr_disp) \
+                      - pot_sr_disp_A(pos_A, box, pairs_A, params_sr_disp) \
+                      - pot_sr_disp_B(pos_B, box, pairs_B, params_sr_disp)
+
+            ###########
+            # dhf
+            ###########
+            E_AB_dhf = pot_dhf_AB(pos_AB, box, pairs_AB, params_dhf)
+            E_A_dhf = pot_dhf_A(pos_A, box, pairs_A, params_dhf)
+            E_B_dhf = pot_dhf_B(pos_B, box, pairs_B, params_dhf)
+            E_dhf = E_AB_dhf - E_A_dhf - E_B_dhf
+
+            energies['ex'] = energies['ex'].at[ipt].set(E_ex)
+            energies['es'] = energies['es'].at[ipt].set(E_dmp_es + E_sr_es)
+            energies['pol'] = energies['pol'].at[ipt].set(E_sr_pol)
+            energies['disp'] = energies['disp'].at[ipt].set(E_dmp_disp + E_sr_disp)
+            energies['dhf'] = energies['dhf'].at[ipt].set(E_dhf)
+            energies['tot'] = energies['tot'].at[ipt].set(E_ex 
+                                                        + E_dmp_es + E_sr_es
+                                                        + E_sr_pol 
+                                                        + E_dmp_disp + E_sr_disp 
+                                                        + E_dhf)
+
+
+        errs = jnp.zeros(len(comps))
+        for ic, c in enumerate(comps):
+            dE = energies[c] - scan_res[c]
+            mse = dE**2 * weights_pts / jnp.sum(weights_pts)
+            errs = errs.at[ic].set(jnp.sum(mse))
+
+        return jnp.sum(weights_comps * errs)
+
+
+    # load data
+    with open('data_sr.pickle', 'rb') as ifile:
+        data = pickle.load(ifile)
+
+    err, gradients = value_and_grad(MSELoss, argnums=(0))(params, data['000'])
+    sids = np.array(list(data.keys()))
+
+
+    # only optimize these parameters A/B
+    def mask_fn(grads):
+        for k in grads:
+            if k.startswith('A_') or k == 'B':
+                continue
+            else:
+                grads[k] = 0.0
+        return grads
+
+    # 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):
+        np.random.shuffle(sids)
+        for sid in sids:
+            loss, grads = value_and_grad(MSELoss, argnums=(0))(params, data[sid])
+            grads = mask_fn(grads)
+            print(loss)
+            sys.stdout.flush()
+            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/examples/peg_slater_isa/fit.sh b/examples/peg_slater_isa/fit.sh
new file mode 100644
index 000000000..6e2a876a1
--- /dev/null
+++ b/examples/peg_slater_isa/fit.sh
@@ -0,0 +1,6 @@
+#!/bin/bash
+#SBATCH -N 1 -n 1 --gres=gpu:1
+#SBATCH -t 24:00:00 -o out -e err
+#SBATCH -p rtx3090
+
+./fit.py > log
diff --git a/examples/peg_slater_isa/forcefield.xml b/examples/peg_slater_isa/forcefield.xml
new file mode 100644
index 000000000..25d90db50
--- /dev/null
+++ b/examples/peg_slater_isa/forcefield.xml
@@ -0,0 +1,145 @@
+<ForceField>  
+   <AtomTypes>    
+      <Type class="CT" element="C" mass="12.0107" name="1" />    
+      <Type class="HC" element="H" mass="1.00784" name="2" />    
+      <Type class="OS" element="O" mass="15.999" name="3" />    
+      <Type class="CT" element="C" mass="12.0107" name="4" />    
+      <Type class="HC" element="H" mass="1.00784" name="5" />    
+   </AtomTypes>  
+   <Residues>    
+       <Residue name="TER">      
+           <Atom name="C00" type="1" />      
+           <Atom name="H01" type="2" />      
+           <Atom name="H02" type="2" />      
+           <Atom name="O03" type="3" />      
+           <Atom name="C04" type="4" />      
+           <Atom name="H05" type="5" />      
+           <Atom name="H06" type="5" />      
+           <Atom name="H07" type="5" />      
+           <Bond from="0" to="1" />      
+           <Bond from="0" to="2" />      
+           <Bond from="0" to="3" />      
+           <Bond from="3" to="4" />      
+           <Bond from="4" to="5" />      
+           <Bond from="4" to="6" />      
+           <Bond from="4" to="7" />      
+           <ExternalBond atomName="C00" />  
+       </Residue>                         
+       <Residue name="INT">               
+           <Atom name="C00" type="1" />   
+           <Atom name="H01" type="2" />   
+           <Atom name="H02" type="2" />   
+           <Atom name="O03" type="3" />   
+           <Atom name="C04" type="1" />   
+           <Atom name="H05" type="2" />   
+           <Atom name="H06" type="2" />   
+           <Bond from="0" to="1" />       
+           <Bond from="0" to="2" />       
+           <Bond from="0" to="3" />       
+           <Bond from="3" to="4" />       
+           <Bond from="4" to="5" />       
+           <Bond from="4" to="6" />       
+           <ExternalBond atomName="C00" />
+           <ExternalBond atomName="C04" />
+       </Residue>    
+   </Residues>  
+   <ADMPPmeForce lmax="2" 
+       mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" 
+       pScale12="0.00" pScale13="0.00" pScale14="0.00" pScale15="0.00" pScale16="0.00" 
+       dScale12="1.00" dScale13="1.00" dScale14="1.00" dScale15="1.00" dScale16="1.00">
+       <Atom type="1" kx="1" kz="3" 
+           c0="0.14574378" 
+           dX="0.00158195" dY="0.00011841" dZ="0.00693851" 
+           qXX="-0.00005399" qXY="0.00000367" qYY="-0.00005356" qXZ="-0.00002917" qYZ="0.00000185" qZZ="0.00010755" /> 
+       <Atom type="2" kx="2" kz="1" 
+           c0="0.02178918" 
+           dX="-0.00043629" dY="0.00004082" dZ="-0.00219400" 
+           qXX="-0.00002509" qXY="0.00000025" qYY="0.00000855" qXZ="0.00000249" qYZ="-0.00000070" qZZ="0.00001654" />    
+       <Atom type="3" kx="4" kz="-1" 
+           c0="-0.34690552" 
+           dX="0.00074502" dY="-0.00008518" dZ="0.01025277" 
+           qXX="0.00033647" qXY="-0.00000009" qYY="-0.00023636" qXZ="0.00000021" qYZ="0.00000353" qZZ="-0.00010012" />    
+       <Atom type="3" kx="1" kz="-1" 
+           c0="-0.34690552" 
+           dX="0.00074502" dY="-0.00008518" dZ="0.01025277" 
+           qXX="0.00033647" qXY="-0.00000009" qYY="-0.00023636" qXZ="0.00000021" qYZ="0.00000353" qZZ="-0.00010012" />    
+       <Atom type="4" kx="5" kz="3" 
+           c0="0.00942772" 
+           dX="0.00001267" dY="0.00003435" dZ="0.00815618" 
+           qXX="-0.00006481" qXY="0.00000355" qYY="-0.00006754" qXZ="0.00000077" qYZ="0.00000115" qZZ="0.00013235" />   
+       <Atom type="5" kx="3" kz="4" 
+           c0="0.04964274" 
+           dX="0.00046553" dY="-0.00001268" dZ="-0.00206894" 
+           qXX="0.00001716" qXY="-0.00000005" qYY="-0.00003286" qXZ="0.00000060" qYZ="0.00000033" qZZ="0.00001570" />    
+       <Polarize type="1" polarizabilityXX="1.072970e-03" polarizabilityYY="1.072970e-03" polarizabilityZZ="1.072970e-03" thole="0.33" />    
+       <Polarize type="2" polarizabilityXX="3.680091e-04" polarizabilityYY="3.680091e-04" polarizabilityZZ="3.680091e-04" thole="0.33" />    
+       <Polarize type="3" polarizabilityXX="6.192140e-04" polarizabilityYY="6.192140e-04" polarizabilityZZ="6.192140e-04" thole="0.33" />    
+       <Polarize type="4" polarizabilityXX="1.099428e-03" polarizabilityYY="1.099428e-03" polarizabilityZZ="1.099428e-03" thole="0.33" />    
+       <Polarize type="5" polarizabilityXX="3.365314e-04" polarizabilityYY="3.365314e-04" polarizabilityZZ="3.365314e-04" thole="0.33" />    
+   </ADMPPmeForce>
+   <ADMPDispPmeForce 
+       mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" >
+       <Atom type="1" C6="1.507393e-03" C8="1.241793e-04" C10="4.890285e-06" />    
+       <Atom type="2" C6="1.212045e-04" C8="4.577425e-06" C10="8.708729e-08" />    
+       <Atom type="3" C6="7.159800e-04" C8="5.846871e-05" C10="2.282115e-06" />    
+       <Atom type="4" C6="1.523005e-03" C8="1.127912e-04" C10="4.005600e-06" />    
+       <Atom type="5" C6="1.136931e-04" C8="4.123377e-06" C10="7.495037e-08" />    
+   </ADMPDispPmeForce>
+   <SlaterExForce
+       mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" >
+       <Atom type="1" A="1" B="3.977508e+01" />    
+       <Atom type="2" A="1" B="4.596271e+01" />    
+       <Atom type="3" A="1" B="4.637414e+01" />    
+       <Atom type="4" A="1" B="3.831504e+01" />    
+       <Atom type="5" A="1" B="4.632228e+01" />    
+   </SlaterExForce>
+   <SlaterSrEsForce
+       mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" >
+       <Atom type="1" A="1" B="3.977508e+01" Q="0.14574378"/>    
+       <Atom type="2" A="1" B="4.596271e+01" Q="0.02178918"/>    
+       <Atom type="3" A="1" B="4.637414e+01" Q="-0.34690552"/>    
+       <Atom type="4" A="1" B="3.831504e+01" Q="0.00942772"/>    
+       <Atom type="5" A="1" B="4.632228e+01" Q="0.04964274"/>    
+   </SlaterSrEsForce>
+   <SlaterSrPolForce
+       mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" >
+       <Atom type="1" A="1" B="3.977508e+01" />    
+       <Atom type="2" A="1" B="4.596271e+01" />    
+       <Atom type="3" A="1" B="4.637414e+01" />    
+       <Atom type="4" A="1" B="3.831504e+01" />    
+       <Atom type="5" A="1" B="4.632228e+01" />    
+   </SlaterSrPolForce>
+   <SlaterSrDispForce
+       mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" >
+       <Atom type="1" A="1" B="3.977508e+01" />    
+       <Atom type="2" A="1" B="4.596271e+01" />    
+       <Atom type="3" A="1" B="4.637414e+01" />    
+       <Atom type="4" A="1" B="3.831504e+01" />    
+       <Atom type="5" A="1" B="4.632228e+01" />    
+   </SlaterSrDispForce>
+   <SlaterDhfForce
+       mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" >
+       <Atom type="1" A="1" B="3.977508e+01" />    
+       <Atom type="2" A="1" B="4.596271e+01" />    
+       <Atom type="3" A="1" B="4.637414e+01" />    
+       <Atom type="4" A="1" B="3.831504e+01" />    
+       <Atom type="5" A="1" B="4.632228e+01" />    
+   </SlaterDhfForce>
+   <QqTtDampingForce
+       mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" >
+       <Atom type="1" B="3.977508e+01" Q="0.14574378"/>    
+       <Atom type="2" B="4.596271e+01" Q="0.02178918"/>    
+       <Atom type="3" B="4.637414e+01" Q="-0.34690552"/>    
+       <Atom type="4" B="3.831504e+01" Q="0.00942772"/>    
+       <Atom type="5" B="4.632228e+01" Q="0.04964274"/>    
+   </QqTtDampingForce>
+   <SlaterDampingForce
+       mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" >
+       <Atom type="1" B="3.977508e+01" C6="1.507393e-03" C8="1.241793e-04" C10="4.890285e-06" />    
+       <Atom type="2" B="4.596271e+01" C6="1.212045e-04" C8="4.577425e-06" C10="8.708729e-08" />    
+       <Atom type="3" B="4.637414e+01" C6="7.159800e-04" C8="5.846871e-05" C10="2.282115e-06" />    
+       <Atom type="4" B="3.831504e+01" C6="1.523005e-03" C8="1.127912e-04" C10="4.005600e-06" />    
+       <Atom type="5" B="4.632228e+01" C6="1.136931e-04" C8="4.123377e-06" C10="7.495037e-08" />    
+   </SlaterDampingForce>
+</ForceField>
+
diff --git a/examples/peg_slater_isa/forcefield_nonpol.xml b/examples/peg_slater_isa/forcefield_nonpol.xml
new file mode 100644
index 000000000..7160d4f2d
--- /dev/null
+++ b/examples/peg_slater_isa/forcefield_nonpol.xml
@@ -0,0 +1,75 @@
+<ForceField>  
+   <AtomTypes>    
+      <Type class="CT" element="C" mass="12.0107" name="1" />    
+      <Type class="HC" element="H" mass="1.00784" name="2" />    
+      <Type class="OS" element="O" mass="15.999" name="3" />    
+      <Type class="CT" element="C" mass="12.0107" name="4" />    
+      <Type class="HC" element="H" mass="1.00784" name="5" />    
+   </AtomTypes>  
+   <Residues>    
+       <Residue name="TER">      
+           <Atom name="C00" type="1" />      
+           <Atom name="H01" type="2" />      
+           <Atom name="H02" type="2" />      
+           <Atom name="O03" type="3" />      
+           <Atom name="C04" type="4" />      
+           <Atom name="H05" type="5" />      
+           <Atom name="H06" type="5" />      
+           <Atom name="H07" type="5" />      
+           <Bond from="0" to="1" />      
+           <Bond from="0" to="2" />      
+           <Bond from="0" to="3" />      
+           <Bond from="3" to="4" />      
+           <Bond from="4" to="5" />      
+           <Bond from="4" to="6" />      
+           <Bond from="4" to="7" />      
+           <ExternalBond atomName="C00" />  
+       </Residue>                         
+       <Residue name="INT">               
+           <Atom name="C00" type="1" />   
+           <Atom name="H01" type="2" />   
+           <Atom name="H02" type="2" />   
+           <Atom name="O03" type="3" />   
+           <Atom name="C04" type="1" />   
+           <Atom name="H05" type="2" />   
+           <Atom name="H06" type="2" />   
+           <Bond from="0" to="1" />       
+           <Bond from="0" to="2" />       
+           <Bond from="0" to="3" />       
+           <Bond from="3" to="4" />       
+           <Bond from="4" to="5" />       
+           <Bond from="4" to="6" />       
+           <ExternalBond atomName="C00" />
+           <ExternalBond atomName="C04" />
+       </Residue>    
+   </Residues>  
+   <ADMPPmeForce lmax="2" 
+       mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="0.00" mScale16="0.00" 
+       pScale12="0.00" pScale13="0.00" pScale14="0.00" pScale15="0.00" pScale16="0.00" 
+       dScale12="0.00" dScale13="0.00" dScale14="0.00" dScale15="0.00" dScale16="0.00">
+       <Atom type="1" kx="1" kz="3" 
+           c0="0.14574378" 
+           dX="0.00158195" dY="0.00011841" dZ="0.00693851" 
+           qXX="-0.00005399" qXY="0.00000367" qYY="-0.00005356" qXZ="-0.00002917" qYZ="0.00000185" qZZ="0.00010755" /> 
+       <Atom type="2" kx="2" kz="1" 
+           c0="0.02178918" 
+           dX="-0.00043629" dY="0.00004082" dZ="-0.00219400" 
+           qXX="-0.00002509" qXY="0.00000025" qYY="0.00000855" qXZ="0.00000249" qYZ="-0.00000070" qZZ="0.00001654" />    
+       <Atom type="3" kx="4" kz="-1" 
+           c0="-0.34690552" 
+           dX="0.00074502" dY="-0.00008518" dZ="0.01025277" 
+           qXX="0.00033647" qXY="-0.00000009" qYY="-0.00023636" qXZ="0.00000021" qYZ="0.00000353" qZZ="-0.00010012" />    
+       <Atom type="3" kx="1" kz="-1" 
+           c0="-0.34690552" 
+           dX="0.00074502" dY="-0.00008518" dZ="0.01025277" 
+           qXX="0.00033647" qXY="-0.00000009" qYY="-0.00023636" qXZ="0.00000021" qYZ="0.00000353" qZZ="-0.00010012" />    
+       <Atom type="4" kx="5" kz="3" 
+           c0="0.00942772" 
+           dX="0.00001267" dY="0.00003435" dZ="0.00815618" 
+           qXX="-0.00006481" qXY="0.00000355" qYY="-0.00006754" qXZ="0.00000077" qYZ="0.00000115" qZZ="0.00013235" />   
+       <Atom type="5" kx="3" kz="4" 
+           c0="0.04964274" 
+           dX="0.00046553" dY="-0.00001268" dZ="-0.00206894" 
+           qXX="0.00001716" qXY="-0.00000005" qYY="-0.00003286" qXZ="0.00000060" qYZ="0.00000033" qZZ="0.00001570" />    
+   </ADMPPmeForce>
+</ForceField>
diff --git a/examples/peg_slater_isa/params.0.pickle b/examples/peg_slater_isa/params.0.pickle
new file mode 100644
index 000000000..c6e9cd939
Binary files /dev/null and b/examples/peg_slater_isa/params.0.pickle differ
diff --git a/examples/peg_slater_isa/peg2.pdb b/examples/peg_slater_isa/peg2.pdb
new file mode 100644
index 000000000..e44d9f14b
--- /dev/null
+++ b/examples/peg_slater_isa/peg2.pdb
@@ -0,0 +1,35 @@
+TITLE     MDANALYSIS FRAME 0: Created by PDBWriter
+CRYST1   30.000   30.000   30.000  90.00  90.00  90.00 P 1           1
+ATOM      1  C00 TER M   1      14.058  13.500  16.329  0.00  1.00      SYST C
+ATOM      2  H01 TER M   1      14.410  14.387  16.870  0.00  1.00      SYST H
+ATOM      3  H02 TER M   1      14.412  12.614  16.871  0.00  1.00      SYST H
+ATOM      4  O03 TER M   1      14.578  13.500  15.000  0.00  1.00      SYST O
+ATOM      5  C04 TER M   1      16.000  13.500  15.000  0.00  1.00      SYST C
+ATOM      6  H05 TER M   1      16.344  13.499  13.962  0.00  1.00      SYST H
+ATOM      7  H06 TER M   1      16.382  12.602  15.496  0.00  1.00      SYST H
+ATOM      8  H07 TER M   1      16.382  14.399  15.493  0.00  1.00      SYST H
+ATOM      9  C00 TER M   2      12.535  13.498  16.276  0.00  1.00      SYST C
+ATOM     10  H01 TER M   2      12.184  12.612  15.734  0.00  1.00      SYST H
+ATOM     11  H02 TER M   2      12.182  14.385  15.735  0.00  1.00      SYST H
+ATOM     12  O03 TER M   2      12.015  13.496  17.605  0.00  1.00      SYST O
+ATOM     13  C04 TER M   2      10.593  13.493  17.605  0.00  1.00      SYST C
+ATOM     14  H05 TER M   2      10.250  13.491  18.643  0.00  1.00      SYST H
+ATOM     15  H06 TER M   2      10.213  12.595  17.109  0.00  1.00      SYST H
+ATOM     16  H07 TER M   2      10.209  14.391  17.112  0.00  1.00      SYST H
+CONECT    1    2    3    4    9
+CONECT    2    1
+CONECT    3    1
+CONECT    4    1    5
+CONECT    5    4    6    7    8
+CONECT    6    5
+CONECT    7    5
+CONECT    8    5
+CONECT    9    1   10   11   12
+CONECT   10    9
+CONECT   11    9
+CONECT   12    9   13
+CONECT   13   12   14   15   16
+CONECT   14   13
+CONECT   15   13
+CONECT   16   13
+END
diff --git a/examples/peg_slater_isa/peg2_dimer.pdb b/examples/peg_slater_isa/peg2_dimer.pdb
new file mode 100644
index 000000000..5bff255ca
--- /dev/null
+++ b/examples/peg_slater_isa/peg2_dimer.pdb
@@ -0,0 +1,67 @@
+TITLE     MDANALYSIS FRAME 0: Created by PDBWriter
+CRYST1   30.000   30.000   30.000  90.00  90.00  90.00 P 1           1
+ATOM      1  C00 TER M   1      14.058  13.500  16.329  0.00  1.00      SYST C
+ATOM      2  H01 TER M   1      14.410  14.387  16.870  0.00  1.00      SYST H
+ATOM      3  H02 TER M   1      14.412  12.614  16.871  0.00  1.00      SYST H
+ATOM      4  O03 TER M   1      14.578  13.500  15.000  0.00  1.00      SYST O
+ATOM      5  C04 TER M   1      16.000  13.500  15.000  0.00  1.00      SYST C
+ATOM      6  H05 TER M   1      16.344  13.499  13.962  0.00  1.00      SYST H
+ATOM      7  H06 TER M   1      16.382  12.602  15.496  0.00  1.00      SYST H
+ATOM      8  H07 TER M   1      16.382  14.399  15.493  0.00  1.00      SYST H
+ATOM      9  C00 TER M   2      12.535  13.498  16.276  0.00  1.00      SYST C
+ATOM     10  H01 TER M   2      12.184  12.612  15.734  0.00  1.00      SYST H
+ATOM     11  H02 TER M   2      12.182  14.385  15.735  0.00  1.00      SYST H
+ATOM     12  O03 TER M   2      12.015  13.496  17.605  0.00  1.00      SYST O
+ATOM     13  C04 TER M   2      10.593  13.493  17.605  0.00  1.00      SYST C
+ATOM     14  H05 TER M   2      10.250  13.491  18.643  0.00  1.00      SYST H
+ATOM     15  H06 TER M   2      10.213  12.595  17.109  0.00  1.00      SYST H
+ATOM     16  H07 TER M   2      10.209  14.391  17.112  0.00  1.00      SYST H
+ATOM     17  C00 TER M   3      14.058  18.500  16.329  0.00  1.00      SYST C
+ATOM     18  H01 TER M   3      14.410  19.387  16.870  0.00  1.00      SYST H
+ATOM     19  H02 TER M   3      14.412  17.614  16.871  0.00  1.00      SYST H
+ATOM     20  O03 TER M   3      14.578  18.500  15.000  0.00  1.00      SYST O
+ATOM     21  C04 TER M   3      16.000  18.500  15.000  0.00  1.00      SYST C
+ATOM     22  H05 TER M   3      16.344  18.499  13.962  0.00  1.00      SYST H
+ATOM     23  H06 TER M   3      16.382  17.602  15.496  0.00  1.00      SYST H
+ATOM     24  H07 TER M   3      16.382  19.399  15.493  0.00  1.00      SYST H
+ATOM     25  C00 TER M   4      12.535  18.498  16.276  0.00  1.00      SYST C
+ATOM     26  H01 TER M   4      12.184  17.612  15.734  0.00  1.00      SYST H
+ATOM     27  H02 TER M   4      12.182  19.385  15.735  0.00  1.00      SYST H
+ATOM     28  O03 TER M   4      12.015  18.496  17.605  0.00  1.00      SYST O
+ATOM     29  C04 TER M   4      10.593  18.493  17.605  0.00  1.00      SYST C
+ATOM     30  H05 TER M   4      10.250  18.491  18.643  0.00  1.00      SYST H
+ATOM     31  H06 TER M   4      10.213  17.595  17.109  0.00  1.00      SYST H
+ATOM     32  H07 TER M   4      10.209  19.391  17.112  0.00  1.00      SYST H
+CONECT    1    2    3    4    9
+CONECT    2    1
+CONECT    3    1
+CONECT    4    1    5
+CONECT    5    4    6    7    8
+CONECT    6    5
+CONECT    7    5
+CONECT    8    5
+CONECT    9    1   10   11   12
+CONECT   10    9
+CONECT   11    9
+CONECT   12    9   13
+CONECT   13   12   14   15   16
+CONECT   14   13
+CONECT   15   13
+CONECT   16   13
+CONECT   17   18   19   20   25
+CONECT   18   17
+CONECT   19   17
+CONECT   20   17   21
+CONECT   21   20   22   23   24
+CONECT   22   21
+CONECT   23   21
+CONECT   24   21
+CONECT   25   17   26   27   28
+CONECT   26   25
+CONECT   27   25
+CONECT   28   25   29
+CONECT   29   28   30   31   32
+CONECT   30   29
+CONECT   31   29
+CONECT   32   29
+END
diff --git a/examples/peg_slater_isa/peg4.pdb b/examples/peg_slater_isa/peg4.pdb
new file mode 100644
index 000000000..2c11081d1
--- /dev/null
+++ b/examples/peg_slater_isa/peg4.pdb
@@ -0,0 +1,63 @@
+REMARK
+CRYST1   50.000   50.000   50.000  90.00  90.00  90.00 P 1           1 
+ATOM      1  C00 TER     1      -2.962   3.637  -1.170
+ATOM      2  H01 TER     1      -2.608   4.142  -0.296
+ATOM      3  H02 TER     1      -4.032   3.635  -1.171
+ATOM      4  O03 TER     1      -2.484   2.289  -1.168
+ATOM      5  C04 TER     1      -2.961   1.615   0.000
+ATOM      6  H05 TER     1      -2.604   0.606   0.000
+ATOM      7  H06 TER     1      -2.604   2.119   0.874
+ATOM      8  H07 TER     1      -4.031   1.615   0.000
+ATOM      9  C00 INT     2      -2.449   6.384  -3.596
+ATOM     10  H01 INT     2      -2.804   5.879  -4.470
+ATOM     11  H02 INT     2      -1.379   6.386  -3.595
+ATOM     12  O03 INT     2      -2.927   5.710  -2.429
+ATOM     13  C04 INT     2      -2.448   4.362  -2.427
+ATOM     14  H05 INT     2      -2.803   3.856  -3.301
+ATOM     15  H06 INT     2      -1.378   4.364  -2.425
+ATOM     16  C00 INT     3      -2.966   9.857  -4.767
+ATOM     17  H01 INT     3      -2.612  10.363  -3.893
+ATOM     18  H02 INT     3      -4.036   9.855  -4.768
+ATOM     19  O03 INT     3      -2.488   8.509  -4.765
+ATOM     20  C04 INT     3      -2.965   7.835  -3.597
+ATOM     21  H05 INT     3      -2.610   8.340  -2.724
+ATOM     22  H06 INT     3      -4.035   7.833  -3.599
+ATOM     23  C00 TER     4      -2.452  10.582  -6.024
+ATOM     24  H01 TER     4      -2.807  10.077  -6.898
+ATOM     25  H02 TER     4      -1.382  10.584  -6.022
+ATOM     26  O03 TER     4      -2.931  11.930  -6.026
+ATOM     27  C04 TER     4      -2.453  12.604  -7.193
+ATOM     28  H05 TER     4      -2.808  12.099  -8.067
+ATOM     29  H06 TER     4      -2.812  13.613  -7.194
+ATOM     30  H07 TER     4      -1.383  12.606  -7.192
+TER
+CONECT    5    6
+CONECT    5    7
+CONECT    5    8
+CONECT    5    4
+CONECT    4    1
+CONECT    1    2
+CONECT    1    3
+CONECT    1   13
+CONECT   13   14
+CONECT   13   15
+CONECT   13   12
+CONECT   12    9
+CONECT    9   10
+CONECT    9   11
+CONECT    9   20
+CONECT   20   21
+CONECT   20   22
+CONECT   20   19
+CONECT   19   16
+CONECT   16   17
+CONECT   16   18
+CONECT   16   23
+CONECT   23   24
+CONECT   23   25
+CONECT   23   26
+CONECT   26   27
+CONECT   27   28
+CONECT   27   29
+CONECT   27   30
+END
diff --git a/examples/peg_slater_isa/remove_lr.py b/examples/peg_slater_isa/remove_lr.py
new file mode 100755
index 000000000..125ab83e1
--- /dev/null
+++ b/examples/peg_slater_isa/remove_lr.py
@@ -0,0 +1,222 @@
+#!/usr/bin/env python
+import numpy as np
+import openmm
+from openmm import *
+from openmm.app import *
+from openmm.unit import *
+import jax
+import jax_md
+import jax.numpy as jnp
+import dmff
+from dmff.api import Hamiltonian
+import pickle
+import time
+
+
+if __name__ == '__main__':
+    ff = 'forcefield.xml'
+    pdb_AB = PDBFile('peg2_dimer.pdb')
+    pdb_A = PDBFile('peg2.pdb')
+    pdb_B = PDBFile('peg2.pdb')
+    H_AB = Hamiltonian(ff)
+    H_A = Hamiltonian(ff)
+    H_B = Hamiltonian(ff)
+    pme_generator_AB, \
+            disp_generator_AB, \
+            ex_generator_AB, \
+            sr_es_generator_AB, \
+            sr_pol_generator_AB, \
+            sr_disp_generator_AB, \
+            dhf_generator_AB, \
+            dmp_es_generator_AB, \
+            dmp_disp_generator_AB = H_AB.getGenerators()
+    pme_generator_A, \
+            disp_generator_A, \
+            ex_generator_A, \
+            sr_es_generator_A, \
+            sr_pol_generator_A, \
+            sr_disp_generator_A, \
+            dhf_generator_A, \
+            dmp_es_generator_A, \
+            dmp_disp_generator_A = H_A.getGenerators()
+    pme_generator_B, \
+            disp_generator_B, \
+            ex_generator_B, \
+            sr_es_generator_B, \
+            sr_pol_generator_B, \
+            sr_disp_generator_B, \
+            dhf_generator_B, \
+            dmp_es_generator_B, \
+            dmp_disp_generator_B = H_B.getGenerators()
+
+    rc = 15
+
+    # get potential functions
+    potentials_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_AB, \
+            pot_disp_AB, \
+            pot_ex_AB, \
+            pot_sr_es_AB, \
+            pot_sr_pol_AB, \
+            pot_sr_disp_AB, \
+            pot_dhf_AB, \
+            pot_dmp_es_AB, \
+            pot_dmp_disp_AB = potentials_AB
+    potentials_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_A, \
+            pot_disp_A, \
+            pot_ex_A, \
+            pot_sr_es_A, \
+            pot_sr_pol_A, \
+            pot_sr_disp_A, \
+            pot_dhf_A, \
+            pot_dmp_es_A, \
+            pot_dmp_disp_A = potentials_A
+    potentials_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4)
+    pot_pme_B, \
+            pot_disp_B, \
+            pot_ex_B, \
+            pot_sr_es_B, \
+            pot_sr_pol_B, \
+            pot_sr_disp_B, \
+            pot_dhf_B, \
+            pot_dmp_es_B, \
+            pot_dmp_disp_B = potentials_B
+
+    pos_AB0 = jnp.array(pdb_AB.positions._value) * 10
+    n_atoms = len(pos_AB0)
+    n_atoms_A = n_atoms // 2
+    n_atoms_B = n_atoms // 2
+    pos_A0 = jnp.array(pdb_AB.positions._value[:n_atoms_A]) * 10
+    pos_B0 = jnp.array(pdb_AB.positions._value[n_atoms_A:n_atoms]) * 10
+    box = jnp.array(pdb_AB.topology.getPeriodicBoxVectors()._value) * 10
+    # nn list initial allocation
+    displacement_fn, shift_fn = jax_md.space.periodic_general(box, fractional_coordinates=False)
+    neighbor_list_fn = jax_md.partition.neighbor_list(displacement_fn, box, rc, 0, format=jax_md.partition.OrderedSparse)
+    nbr_AB = neighbor_list_fn.allocate(pos_AB0)
+    nbr_A = neighbor_list_fn.allocate(pos_A0)
+    nbr_B = neighbor_list_fn.allocate(pos_B0)
+    pairs_AB = np.array(nbr_AB.idx.T)
+    pairs_A = np.array(nbr_A.idx.T)
+    pairs_B = np.array(nbr_B.idx.T)
+    pairs_AB =  pairs_AB[pairs_AB[:, 0] < pairs_AB[:, 1]]
+    pairs_A =  pairs_A[pairs_A[:, 0] < pairs_A[:, 1]]
+    pairs_B =  pairs_B[pairs_B[:, 0] < pairs_B[:, 1]]
+
+    # load data
+    with open('data.pickle', 'rb') as ifile:
+        data = pickle.load(ifile)
+
+    keys = list(data.keys())
+    keys.sort()
+    data_lr = {}
+    for sid in keys:
+        scan_res = data[sid]
+        scan_res['tot_full'] = scan_res['tot'].copy()
+        npts = len(scan_res['tot'])
+        # long range 
+        scan_res_lr = {}
+        scan_res_lr['es'] = np.zeros(npts)
+        scan_res_lr['pol'] = np.zeros(npts)
+        scan_res_lr['disp'] = np.zeros(npts)
+        scan_res_lr['tot'] = np.zeros(npts)
+        print(sid)
+
+        for ipt in range(npts):
+            E_es_ref = scan_res['es'][ipt]
+            E_pol_ref = scan_res['pol'][ipt]
+            E_disp_ref = scan_res['disp'][ipt]
+            E_ex_ref = scan_res['ex'][ipt]
+            E_dhf_ref = scan_res['dhf'][ipt]
+            E_tot_ref = scan_res['tot'][ipt]
+
+            # get position array
+            pos_A = jnp.array(scan_res['posA'][ipt])
+            pos_B = jnp.array(scan_res['posB'][ipt])
+            pos_AB = jnp.concatenate([pos_A, pos_B], axis=0)
+     
+
+            #####################
+            # exchange repulsion
+            #####################
+            # E_ex_AB = pot_ex_AB(pos_AB, box, pairs_AB, ex_generator_AB.params)
+            # E_ex_A = pot_ex_A(pos_A, box, pairs_A, ex_generator_AB.params)
+            # E_ex_B = pot_ex_B(pos_B, box, pairs_B, ex_generator_AB.params)
+            # E_ex = E_ex_AB - E_ex_A - E_ex_B
+
+            #######################
+            # electrostatic + pol
+            #######################
+            E_AB = pot_pme_AB(pos_AB, box, pairs_AB, pme_generator_AB.params)
+            E_A = pot_pme_A(pos_A, box, pairs_A, pme_generator_A.params)
+            E_B = pot_pme_B(pos_B, box, pairs_A, pme_generator_B.params)
+            E_espol = E_AB - E_A - E_B
+
+            # use induced dipole of monomers to compute electrostatic interaction
+            U_ind_AB = jnp.vstack((pme_generator_A.pme_force.U_ind, pme_generator_B.pme_force.U_ind))
+            params = pme_generator_AB.params
+            map_atypes = pme_generator_AB.map_atomtype
+            Q_local = params['Q_local'][map_atypes]
+            pol = params['pol'][map_atypes]
+            tholes = params['tholes'][map_atypes]
+            pme_force = pme_generator_AB.pme_force
+            E_AB_nonpol = pme_force.energy_fn(pos_AB, box, pairs_AB, Q_local, U_ind_AB, pol, tholes, params['mScales'], params['pScales'], params['dScales'])
+            E_es = E_AB_nonpol - E_A - E_B
+            # E_dmp_es = pot_dmp_es_AB(pos_AB, box, pairs_AB, dmp_es_generator_AB.params) \
+            #          - pot_dmp_es_A(pos_A, box, pairs_A, dmp_es_generator_A.params) \
+            #          - pot_dmp_es_B(pos_B, box, pairs_B, dmp_es_generator_B.params)
+            # E_sr_es = pot_sr_es_AB(pos_AB, box, pairs_AB, sr_es_generator_AB.params) \
+            #         - pot_sr_es_A(pos_A, box, pairs_A, sr_es_generator_AB.params) \
+            #         - pot_sr_es_B(pos_B, box, pairs_B, sr_es_generator_AB.params)
+
+
+            ###################################
+            # polarization (induction) energy
+            ###################################
+            E_pol = E_espol - E_es
+            # E_sr_pol = pot_sr_pol_AB(pos_AB, box, pairs_AB, sr_pol_generator_AB.params) \
+            #          - pot_sr_pol_A(pos_A, box, pairs_A, sr_pol_generator_AB.params) \
+            #          - pot_sr_pol_B(pos_B, box, pairs_B, sr_pol_generator_AB.params)
+
+
+            #############
+            # dispersion
+            #############
+            E_AB_disp = pot_disp_AB(pos_AB, box, pairs_AB, disp_generator_AB.params)
+            E_A_disp = pot_disp_A(pos_A, box, pairs_A, disp_generator_AB.params)
+            E_B_disp = pot_disp_B(pos_B, box, pairs_B, disp_generator_AB.params)
+            E_disp = E_AB_disp - E_A_disp - E_B_disp
+            # E_dmp_disp = pot_dmp_disp_AB(pos_AB, box, pairs_AB, dmp_disp_generator_AB.params) \
+            #            - pot_dmp_disp_A(pos_A, box, pairs_A, dmp_disp_generator_A.params) \
+            #            - pot_dmp_disp_B(pos_B, box, pairs_B, dmp_disp_generator_B.params)
+            # E_sr_disp = pot_sr_disp_AB(pos_AB, box, pairs_AB, sr_disp_generator_AB.params) \
+            #           - pot_sr_disp_A(pos_A, box, pairs_A, sr_disp_generator_AB.params) \
+            #           - pot_sr_disp_B(pos_B, box, pairs_B, sr_disp_generator_AB.params)
+
+            ###########
+            # dhf
+            ###########
+            # E_AB_dhf = pot_dhf_AB(pos_AB, box, pairs_AB, dhf_generator_AB.params)
+            # E_A_dhf = pot_dhf_A(pos_A, box, pairs_A, dhf_generator_AB.params)
+            # E_B_dhf = pot_dhf_B(pos_B, box, pairs_B, dhf_generator_AB.params)
+            # E_dhf = E_AB_dhf - E_A_dhf - E_B_dhf
+
+            # remove long range
+            scan_res['es'][ipt] -= E_es
+            scan_res['pol'][ipt] -= E_pol
+            scan_res['disp'][ipt] -= E_disp
+            scan_res['tot'][ipt] -= (E_es + E_pol + E_disp)
+            # save long range
+            scan_res_lr['es'][ipt] = E_es
+            scan_res_lr['pol'][ipt] = E_pol
+            scan_res_lr['disp'][ipt] = E_disp
+            scan_res_lr['tot'][ipt] = E_es + E_pol + E_disp
+        data[sid] = scan_res
+        data_lr[sid] = scan_res_lr
+
+
+with open('data_sr.pickle', 'wb') as ofile:
+    pickle.dump(data, ofile)
+
+with open('data_lr.pickle', 'wb') as ofile:
+    pickle.dump(data_lr, ofile)
diff --git a/examples/peg_slater_isa/residues.xml b/examples/peg_slater_isa/residues.xml
new file mode 100644
index 000000000..d8e0ea8e7
--- /dev/null
+++ b/examples/peg_slater_isa/residues.xml
@@ -0,0 +1,29 @@
+<Residues>    
+    <Residue name="TER">      
+        <Bond from="C00" to="H01" />      
+        <Bond from="C00" to="H02" />      
+        <Bond from="C00" to="O03" />      
+        <Bond from="O03" to="C04" />      
+        <Bond from="C04" to="H05" />      
+        <Bond from="C04" to="H06" />      
+        <Bond from="C04" to="H07" />      
+        <ExternalBond atomName="C00" />      
+   </Residue>    
+   <Residue name="INT">               
+       <Atom name="C00" type="1" />   
+       <Atom name="H01" type="2" />   
+       <Atom name="H02" type="2" />   
+       <Atom name="O03" type="3" />   
+       <Atom name="C04" type="1" />   
+       <Atom name="H05" type="2" />   
+       <Atom name="H06" type="2" />   
+       <Bond from="0" to="1" />       
+       <Bond from="0" to="2" />       
+       <Bond from="0" to="3" />       
+       <Bond from="3" to="4" />       
+       <Bond from="4" to="5" />       
+       <Bond from="4" to="6" />       
+       <ExternalBond atomName="C00" />
+       <ExternalBond atomName="C04" />
+   </Residue>    
+</Residues>  
diff --git a/examples/peg_slater_isa/run_amoeba.py b/examples/peg_slater_isa/run_amoeba.py
new file mode 100755
index 000000000..bf2f9b891
--- /dev/null
+++ b/examples/peg_slater_isa/run_amoeba.py
@@ -0,0 +1,97 @@
+#!/usr/bin/env python
+import sys
+import numpy as np
+import openmm
+from openmm import *
+from openmm.app import *
+from openmm.unit import *
+import pickle
+
+if __name__ == '__main__':
+    pdb_AB = PDBFile('peg2_dimer.pdb')
+    pdb_A = PDBFile('peg2.pdb')
+    pdb_B = PDBFile('peg2.pdb')
+    forcefield = ForceField('benchmark.xml')
+
+    system_AB = forcefield.createSystem(pdb_AB.topology, nonbondedMethod=PME, nonbondedCutoff=15*angstrom)
+    system_A = forcefield.createSystem(pdb_A.topology, nonbondedMethod=PME, nonbondedCutoff=15*angstrom)
+    system_B = forcefield.createSystem(pdb_B.topology, nonbondedMethod=PME, nonbondedCutoff=15*angstrom)
+    forces_AB = system_AB.getForces()
+    forces_A = system_A.getForces()
+    forces_B = system_B.getForces()
+    for i in range(len(forces_AB)):
+        forces_AB[i].setForceGroup(i)
+        forces_A[i].setForceGroup(i)
+        forces_B[i].setForceGroup(i)
+
+    platform_AB = Platform.getPlatformByName('CUDA')
+    platform_A = Platform.getPlatformByName('CUDA')
+    platform_B = Platform.getPlatformByName('CUDA')
+    properties = {}
+
+    integrator_AB = LangevinIntegrator(300*kelvin, 1.0/picosecond, 1*femtosecond)
+    integrator_A = LangevinIntegrator(300*kelvin, 1.0/picosecond, 1*femtosecond)
+    integrator_B = LangevinIntegrator(300*kelvin, 1.0/picosecond, 1*femtosecond)
+
+    simulation_AB = Simulation(pdb_AB.topology, system_AB, integrator_AB, platform=platform_AB)
+    simulation_A = Simulation(pdb_A.topology, system_A, integrator_A, platform=platform_A)
+    simulation_B = Simulation(pdb_B.topology, system_B, integrator_B, platform=platform_B)
+
+
+    pos_AB0 = np.array(pdb_AB.positions._value) * 10
+    n_atoms = len(pos_AB0)
+    n_atoms_A = n_atoms // 2
+    n_atoms_B = n_atoms // 2
+    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)
+
+    for sid in ['000']:
+        scan_res = data[sid]
+
+        for ipt in range(len(scan_res['posA'])):
+            pos_A = np.array(scan_res['posA'][ipt])
+            pos_B = np.array(scan_res['posB'][ipt])
+            pos_AB = np.vstack([pos_A, pos_B])
+            E_es_ref = scan_res['es'][ipt]
+            E_pol_ref = scan_res['pol'][ipt]
+
+            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, groups=2**0)
+            state_A = simulation_A.context.getState(getEnergy=True, groups=2**0)
+            state_B = simulation_B.context.getState(getEnergy=True, groups=2**0)
+            # 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(E_AB - E_A - E_B)
diff --git a/examples/peg_slater_isa/tot_slater.xml b/examples/peg_slater_isa/tot_slater.xml
new file mode 100644
index 000000000..105d498cf
--- /dev/null
+++ b/examples/peg_slater_isa/tot_slater.xml
@@ -0,0 +1,78 @@
+<ForceField>  
+   <AtomTypes>    
+      <Type class="CT" element="C" mass="12.0107" name="1" />    
+      <Type class="HC" element="H" mass="1.00784" name="2" />    
+      <Type class="OS" element="O" mass="15.999" name="3" />    
+      <Type class="CT" element="C" mass="12.0107" name="4" />    
+      <Type class="HC" element="H" mass="1.00784" name="5" />    
+   </AtomTypes>  
+   <Residues>    
+       <Residue name="TER">      
+           <Atom name="C00" type="1" />      
+           <Atom name="H01" type="2" />      
+           <Atom name="H02" type="2" />      
+           <Atom name="O03" type="3" />      
+           <Atom name="C04" type="4" />      
+           <Atom name="H05" type="5" />      
+           <Atom name="H06" type="5" />      
+           <Atom name="H07" type="5" />      
+           <Bond from="0" to="1" />      
+           <Bond from="0" to="2" />      
+           <Bond from="0" to="3" />      
+           <Bond from="3" to="4" />      
+           <Bond from="4" to="5" />      
+           <Bond from="4" to="6" />      
+           <Bond from="4" to="7" />      
+           <ExternalBond atomName="C00" />      
+      </Residue>    
+   </Residues>  
+   <AmoebaMultipoleForce direct11Scale="1.0" direct12Scale="1.0" direct13Scale="1.0" direct14Scale="1.0" mpole12Scale="0.5" mpole13Scale="0.5" mpole14Scale="0.8" mpole15Scale="0.8" mutual11Scale="0.0" mutual12Scale="0.0" mutual13Scale="1.0" mutual14Scale="1.0" polar12Scale="1.0" polar13Scale="0.0" polar14Intra="0.5" polar14Scale="1.0" polar15Scale="1.0">    
+        <Multipole c0="0.14574378" d1="0.00158195" d2="0.00011841" d3="0.00693851" kx="1" kz="3" q11="-0.00005399" q21="0.00000367" q22="-0.00005356" q31="-0.00002917" q32="0.00000185" q33="0.00010755" type="1" />    
+        <Multipole c0="0.02178918" d1="-0.00043629" d2="0.00004082" d3="-0.00219400" kx="2" kz="1" q11="-0.00002509" q21="0.00000025" q22="0.00000855" q31="0.00000249" q32="-0.00000070" q33="0.00001654" type="2" />    
+        <Multipole c0="-0.34690552" d1="0.00074502" d2="-0.00008518" d3="0.01025277" kx="4" kz="-1" q11="0.00033647" q21="-0.00000009" q22="-0.00023636" q31="0.00000021" q32="0.00000353" q33="-0.00010012" type="3" />    
+        <Multipole c0="0.00942772" d1="0.00001267" d2="0.00003435" d3="0.00815618" kx="5" kz="3" q11="-0.00006481" q21="0.00000355" q22="-0.00006754" q31="0.00000077" q32="0.00000115" q33="0.00013235" type="4" />    
+        <Multipole c0="0.04964274" d1="0.00046553" d2="-0.00001268" d3="-0.00206894" kx="3" kz="4" q11="0.00001716" q21="-0.00000005" q22="-0.00003286" q31="0.00000060" q32="0.00000033" q33="0.00001570" type="5" />    
+        <Polarize pgrp1="1" pgrp2="2" pgrp3="3" polarizability="1.072970e-03" thole="0.33" type="1" />    
+        <Polarize pgrp1="1" polarizability="3.680091e-04" thole="0.33" type="2" />    
+        <Polarize pgrp1="1" pgrp2="4" polarizability="6.192140e-04" thole="0.33" type="3" />    
+        <Polarize pgrp1="3" pgrp2="5" polarizability="1.099428e-03" thole="0.33" type="4" />    
+        <Polarize pgrp1="4" polarizability="3.365314e-04" thole="0.33" type="5" />    
+   </AmoebaMultipoleForce>  
+   <CustomNonbondedForce bondCutoff="4" energy="A*exp(-B*r) - 138.935584*exp(-B*r)*(1+B*r)*Q/r
+ - (1-exp(-x)*(1+x+0.5*x^2+x^3/6+x^4/24+x^5/120+x^6/720)) * C6/(r^6)
+ - (1-exp(-x)*(1+x+0.5*x^2+x^3/6+x^4/24+x^5/120+x^6/720+x^7/5040+x^8/40320)) * C8/(r^8)
+ - (1-exp(-x)*(1+x+0.5*x^2+x^3/6+x^4/24+x^5/120+x^6/720+x^7/5040+x^8/40320+x^9/362880+x^10/3628800)) * C10/(r^10);
+ x=B*r - (2*B^2*r+3*B)/(B^2*r^2+3*B*r+3)*r;
+ B=sqrt(B1*B2); Q=Q1*Q2; C6=sqrt(C61*C62); C8=sqrt(C81*C82); C10=sqrt(C101*C102); A=sqrt(A1*A2)">    
+        <PerParticleParameter name="B" />    
+        <PerParticleParameter name="Q" />    
+        <PerParticleParameter name="C6" />    
+        <PerParticleParameter name="C8" />    
+        <PerParticleParameter name="C10" />    
+        <PerParticleParameter name="A" />    
+        <Atom A="0.0" B="3.977508e+01" C10="4.890285e-06" C6="1.507393e-03" C8="1.241793e-04" Q="1.457438e-01" type="1" />    
+        <Atom A="0.0" B="4.596271e+01" C10="8.708729e-08" C6="1.212045e-04" C8="4.577425e-06" Q="2.178918e-02" type="2" />    
+        <Atom A="0.0" B="4.637414e+01" C10="2.282115e-06" C6="7.159800e-04" C8="5.846871e-05" Q="-3.469055e-01" type="3" />    
+        <Atom A="0.0" B="3.831504e+01" C10="4.005600e-06" C6="1.523005e-03" C8="1.127912e-04" Q="9.427719e-03" type="4" />    
+        <Atom A="0.0" B="4.632228e+01" C10="7.495037e-08" C6="1.136931e-04" C8="4.123377e-06" Q="4.964274e-02" type="5" />    
+   </CustomNonbondedForce>  
+   <HarmonicBondForce>    
+        <Bond class1="OS" class2="CT" k="267776.000000" length="0.141000" />    
+        <Bond class1="CT" class2="CT" k="224262.400000" length="0.152900" />    
+        <Bond class1="HC" class2="CT" k="284512.000000" length="0.109000" />    
+   </HarmonicBondForce>  
+   <HarmonicAngleForce>    
+        <Angle angle="1.911136" class1="CT" class2="OS" class3="CT" k="502.080000" />    
+        <Angle angle="1.911136" class1="OS" class2="CT" class3="CT" k="418.400000" />    
+        <Angle angle="1.911136" class1="OS" class2="CT" class3="HC" k="292.880000" />    
+        <Angle angle="1.932079" class1="CT" class2="CT" class3="HC" k="313.800000" />    
+        <Angle angle="1.881465" class1="HC" class2="CT" class3="HC" k="276.144000" />    
+   </HarmonicAngleForce>  
+   <PeriodicTorsionForce>    
+         <Proper class1="CT" class2="CT" class3="OS" class4="CT" k1="1.359800" k2="-0.523000" k3="1.401640" k4="0.000000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00" phase2="3.141592653589793" phase3="0.00" phase4="3.141592653589793" />    
+         <Proper class1="HC" class2="CT" class3="OS" class4="CT" k1="0.000000" k2="0.000000" k3="1.589920" k4="0.000000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00" phase2="3.141592653589793" phase3="0.00" phase4="3.141592653589793" />    
+         <Proper class1="HC" class2="CT" class3="CT" class4="OS" k1="0.000000" k2="0.000000" k3="0.979056" k4="0.000000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00" phase2="3.141592653589793" phase3="0.00" phase4="3.141592653589793" />    
+         <Proper class1="HC" class2="CT" class3="CT" class4="HC" k1="0.000000" k2="0.000000" k3="0.627600" k4="0.000000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00" phase2="3.141592653589793" phase3="0.00" phase4="3.141592653589793" />    
+         <Proper class1="OS" class2="CT" class3="CT" class4="OS" k1="-1.150600" k2="0.000000" k3="0.000000" k4="0.000000" periodicity1="1" periodicity2="2" periodicity3="3" periodicity4="4" phase1="0.00" phase2="3.141592653589793" phase3="0.00" phase4="3.141592653589793" />    
+   </PeriodicTorsionForce>  
+</ForceField>
diff --git a/examples/sgnn/model.pickle b/examples/sgnn/model.pickle
new file mode 100644
index 000000000..44bfa0f21
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diff --git a/examples/sgnn/model1.pickle b/examples/sgnn/model1.pickle
new file mode 100644
index 000000000..0c3959cd9
Binary files /dev/null and b/examples/sgnn/model1.pickle differ
diff --git a/examples/sgnn/model1.pth b/examples/sgnn/model1.pth
new file mode 100644
index 000000000..7a3e3087a
Binary files /dev/null and b/examples/sgnn/model1.pth differ
diff --git a/examples/sgnn/mse_testing.xvg b/examples/sgnn/mse_testing.xvg
new file mode 100644
index 000000000..1307acff2
--- /dev/null
+++ b/examples/sgnn/mse_testing.xvg
@@ -0,0 +1,270 @@
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diff --git a/examples/sgnn/peg4.pdb b/examples/sgnn/peg4.pdb
new file mode 100644
index 000000000..2c11081d1
--- /dev/null
+++ b/examples/sgnn/peg4.pdb
@@ -0,0 +1,63 @@
+REMARK
+CRYST1   50.000   50.000   50.000  90.00  90.00  90.00 P 1           1 
+ATOM      1  C00 TER     1      -2.962   3.637  -1.170
+ATOM      2  H01 TER     1      -2.608   4.142  -0.296
+ATOM      3  H02 TER     1      -4.032   3.635  -1.171
+ATOM      4  O03 TER     1      -2.484   2.289  -1.168
+ATOM      5  C04 TER     1      -2.961   1.615   0.000
+ATOM      6  H05 TER     1      -2.604   0.606   0.000
+ATOM      7  H06 TER     1      -2.604   2.119   0.874
+ATOM      8  H07 TER     1      -4.031   1.615   0.000
+ATOM      9  C00 INT     2      -2.449   6.384  -3.596
+ATOM     10  H01 INT     2      -2.804   5.879  -4.470
+ATOM     11  H02 INT     2      -1.379   6.386  -3.595
+ATOM     12  O03 INT     2      -2.927   5.710  -2.429
+ATOM     13  C04 INT     2      -2.448   4.362  -2.427
+ATOM     14  H05 INT     2      -2.803   3.856  -3.301
+ATOM     15  H06 INT     2      -1.378   4.364  -2.425
+ATOM     16  C00 INT     3      -2.966   9.857  -4.767
+ATOM     17  H01 INT     3      -2.612  10.363  -3.893
+ATOM     18  H02 INT     3      -4.036   9.855  -4.768
+ATOM     19  O03 INT     3      -2.488   8.509  -4.765
+ATOM     20  C04 INT     3      -2.965   7.835  -3.597
+ATOM     21  H05 INT     3      -2.610   8.340  -2.724
+ATOM     22  H06 INT     3      -4.035   7.833  -3.599
+ATOM     23  C00 TER     4      -2.452  10.582  -6.024
+ATOM     24  H01 TER     4      -2.807  10.077  -6.898
+ATOM     25  H02 TER     4      -1.382  10.584  -6.022
+ATOM     26  O03 TER     4      -2.931  11.930  -6.026
+ATOM     27  C04 TER     4      -2.453  12.604  -7.193
+ATOM     28  H05 TER     4      -2.808  12.099  -8.067
+ATOM     29  H06 TER     4      -2.812  13.613  -7.194
+ATOM     30  H07 TER     4      -1.383  12.606  -7.192
+TER
+CONECT    5    6
+CONECT    5    7
+CONECT    5    8
+CONECT    5    4
+CONECT    4    1
+CONECT    1    2
+CONECT    1    3
+CONECT    1   13
+CONECT   13   14
+CONECT   13   15
+CONECT   13   12
+CONECT   12    9
+CONECT    9   10
+CONECT    9   11
+CONECT    9   20
+CONECT   20   21
+CONECT   20   22
+CONECT   20   19
+CONECT   19   16
+CONECT   16   17
+CONECT   16   18
+CONECT   16   23
+CONECT   23   24
+CONECT   23   25
+CONECT   23   26
+CONECT   26   27
+CONECT   27   28
+CONECT   27   29
+CONECT   27   30
+END
diff --git a/examples/sgnn/pth2pickle.py b/examples/sgnn/pth2pickle.py
new file mode 100755
index 000000000..d05bb9081
--- /dev/null
+++ b/examples/sgnn/pth2pickle.py
@@ -0,0 +1,17 @@
+#!/usr/bin/env python
+import sys
+import torch
+import pickle
+import re
+
+# load pth
+pth = sys.argv[1]
+state_dict = torch.load(sys.argv[1])
+
+for k in state_dict:
+    state_dict[k] = state_dict[k].numpy()
+
+ofn = re.sub('\.pth$', '.pickle', pth)
+with open(ofn, 'wb') as ofile:
+    pickle.dump(state_dict, ofile)
+
diff --git a/examples/sgnn/ref_out b/examples/sgnn/ref_out
new file mode 100644
index 000000000..57af15b72
--- /dev/null
+++ b/examples/sgnn/ref_out
@@ -0,0 +1,37 @@
+Energy: -21.588348
+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  ]]
+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 ]
diff --git a/examples/sgnn/run.py b/examples/sgnn/run.py
new file mode 100755
index 000000000..2165b24c7
--- /dev/null
+++ b/examples/sgnn/run.py
@@ -0,0 +1,45 @@
+#!/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 dmff
+from dmff.sgnn.gnn import MolGNN
+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
+from collections import OrderedDict
+from functools import partial
+
+
+if __name__ == '__main__':
+    # params = load_params('benchmark/model1.pickle')
+    G = from_pdb('peg4.pdb')
+    model = MolGNN(G, nn=1)
+    model.load_params('model1.pickle')
+    E = model.forward(G.positions, G.box, model.params)
+
+    with open('set_test_lowT.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('Energy:', E)
+    print('Force')
+    print(F)
+
+    # test batch processing
+    pos = jnp.array(data['positions'][:20])
+    box = jnp.tile(box, (20, 1, 1))
+    E = model.batch_forward(pos, box, model.params)
+    print('Batched Energies:')
+    print(E)
diff --git a/examples/sgnn/set_test.pickle b/examples/sgnn/set_test.pickle
new file mode 100644
index 000000000..d9528869f
Binary files /dev/null and b/examples/sgnn/set_test.pickle differ
diff --git a/examples/sgnn/set_test_lowT.pickle b/examples/sgnn/set_test_lowT.pickle
new file mode 100644
index 000000000..fc8023ec4
Binary files /dev/null and b/examples/sgnn/set_test_lowT.pickle differ
diff --git a/examples/sgnn/test.py b/examples/sgnn/test.py
new file mode 100755
index 000000000..5b190c9d3
--- /dev/null
+++ b/examples/sgnn/test.py
@@ -0,0 +1,62 @@
+#!/usr/bin/env python
+import sys
+import jax
+import jax.numpy as jnp
+from jax import grad, value_and_grad, jit
+import numpy as np
+import dmff
+from dmff.utils import jit_condition
+from dmff.sgnn.gnn import MolGNN
+from dmff.sgnn.graph import TopGraph, from_pdb
+import optax
+import pickle
+# use pytorch data loader
+from torch.utils.data import DataLoader
+
+class MolDataSet():
+
+    def __init__(self, pdb, pickle_fn):
+        self.file = pickle_fn
+        with open(pickle_fn, 'rb') as f:
+            self.data = pickle.load(f)
+        self.n_data = len(self.data['positions'])
+        self.pickle = pickle_fn
+        self.pdb = pdb
+        return
+
+    def __getitem__(self, i):
+        return [self.data['positions'][i], self.data['energies'][i]]
+
+    def __len__(self):
+        return self.n_data
+
+
+if __name__ == "__main__":
+
+    # training and testing data
+    dataset = MolDataSet('peg4.pdb', 'set009_remove_nb2.pickle')
+    loader = DataLoader(dataset, shuffle=True, batch_size=100)
+    box = jnp.eye(3) * 50
+
+    # Graph and model
+    G = from_pdb('peg4.pdb')
+    model = MolGNN(G, nn=1)
+    model.batch_forward = jax.vmap(model.forward, in_axes=(0, None, None), out_axes=(0))
+    model.load_params(sys.argv[1])
+
+    # evaluate test
+    ene_refs = []
+    ene_preds = []
+    for pos, e in loader:
+        ene_ref = jnp.array(e.numpy())
+        pos = jnp.array(pos.numpy())
+        ene_pred = model.batch_forward(pos, box, model.params)
+        ene_preds.append(ene_pred)
+        ene_refs.append(ene_ref)
+    ene_ref = jnp.concatenate(ene_refs)
+    ene_ref = ene_ref - jnp.average(ene_ref)
+    ene_pred = jnp.concatenate(ene_preds)
+    ene_pred = ene_pred - jnp.average(ene_pred)
+    err = ene_pred - ene_ref
+    loss = jnp.average(err**2)
+    print(loss)
diff --git a/examples/sgnn/test_data.xvg b/examples/sgnn/test_data.xvg
new file mode 100644
index 000000000..7ae968a83
--- /dev/null
+++ b/examples/sgnn/test_data.xvg
@@ -0,0 +1,2000 @@
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diff --git a/examples/sgnn/train.py b/examples/sgnn/train.py
new file mode 100755
index 000000000..d2059dfd0
--- /dev/null
+++ b/examples/sgnn/train.py
@@ -0,0 +1,104 @@
+#!/usr/bin/env python
+import sys
+import jax
+import jax.numpy as jnp
+from jax import grad, value_and_grad, jit
+import numpy as np
+import dmff
+from dmff.utils import jit_condition
+from dmff.sgnn.gnn import MolGNN
+from dmff.sgnn.graph import TopGraph, from_pdb
+import optax
+import pickle
+# use pytorch data loader
+from torch.utils.data import DataLoader
+
+class MolDataSet():
+
+    def __init__(self, pdb, pickle_fn):
+        self.file = pickle_fn
+        with open(pickle_fn, 'rb') as f:
+            self.data = pickle.load(f)
+        self.n_data = len(self.data['positions'])
+        self.pickle = pickle_fn
+        self.pdb = pdb
+        return
+
+    def __getitem__(self, i):
+        return [self.data['positions'][i], self.data['energies'][i]]
+
+    def __len__(self):
+        return self.n_data
+
+
+if __name__ == "__main__":
+    restart = None # 'model1.pickle'
+
+    # training and testing data
+    dataset = MolDataSet('peg4.pdb', 'set_train.pickle')
+    train_loader = DataLoader(dataset, shuffle=True, batch_size=8)
+    dataset_test = MolDataSet('peg4.pdb', 'set_test.pickle')
+    test_loader = DataLoader(dataset_test, batch_size=100)
+    box = jnp.eye(3) * 50
+
+    # Graph and model
+    G = from_pdb('peg4.pdb')
+    model = MolGNN(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)
+
+    # optmizer
+    optimizer = optax.adam(0.0001)
+    opt_state = optimizer.init(model.params)
+
+    # mean square loss function
+    def MSELoss(params, positions, box, ene_ref):
+        ene = model.batch_forward(positions, box, params)
+        err = ene - ene_ref
+        # we do not care about constant shifts
+        err -= jnp.average(err)
+        return jnp.average(err**2)
+    MSELoss = jit(MSELoss)
+
+    # train
+    n_epochs = 2000
+    iprint = 0
+    for i_epoch in range(n_epochs):
+        # train an epoch
+        for ibatch, (pos, e) in enumerate(train_loader):
+            pos = jnp.array(pos.numpy())
+            ene_ref = jnp.array(e.numpy())
+            loss, gradients = value_and_grad(MSELoss, argnums=(0))(model.params, pos, box, ene_ref)
+            updates, opt_state = optimizer.update(gradients, opt_state)
+            model.params = optax.apply_updates(model.params, updates)
+            print(loss)
+            iprint += 1
+            sys.stdout.flush()
+
+        # save model after each epoch
+        model.save_params('model.pickle')
+
+        # evaluate test
+        ene_refs = []
+        ene_preds = []
+        for pos, e in test_loader:
+            ene_ref = jnp.array(e.numpy())
+            pos = jnp.array(pos.numpy())
+            ene_pred = model.batch_forward(pos, box, model.params)
+            ene_preds.append(ene_pred)
+            ene_refs.append(ene_ref)
+        ene_ref = jnp.concatenate(ene_refs)
+        ene_ref = ene_ref - jnp.average(ene_ref)
+        ene_pred = jnp.concatenate(ene_preds)
+        ene_pred = ene_pred - jnp.average(ene_pred)
+        err = ene_pred - ene_ref
+        loss = jnp.average(err**2)
+        # print test loss
+        with open('mse_testing.xvg', 'a') as f:
+            print(iprint, loss, file=f)
+        # print test data
+        with open('test_data.xvg', 'w') as f:
+            for e1, e2 in zip(ene_pred, ene_ref):
+                print(e2, e2, e1, file=f)
+            
diff --git a/examples/water_1024/run_admp.py b/examples/water_1024/run.py
similarity index 99%
rename from examples/water_1024/run_admp.py
rename to examples/water_1024/run.py
index 7bdb58204..ccb4a3945 100755
--- a/examples/water_1024/run_admp.py
+++ b/examples/water_1024/run.py
@@ -16,7 +16,7 @@
 
 # below is the validation code
 if __name__ == '__main__':
-    pdb = 'water1024.pdb'
+    pdb = 'waterbox_31ang.pdb'
     xml = 'mpidwater.xml'
     pdbinfo = read_pdb(pdb)
     serials = pdbinfo['serials']
diff --git a/examples/water_1024/water1024.pdb b/examples/water_1024/water1024.pdb
new file mode 100644
index 000000000..61123b49d
--- /dev/null
+++ b/examples/water_1024/water1024.pdb
@@ -0,0 +1,3075 @@
+REMARK  testcase for ADMP forcefield                                  
+CRYST1   50.000   50.000   50.000  90.00  90.00  90.00 P 1           1
+HETATM    1  O   HOH A   1       6.151  10.912  26.734  1.00  0.00           O  
+HETATM    2  H1  HOH A   1       5.478  11.372  26.233  1.00  0.00           H  
+HETATM    3  H2  HOH A   1       6.773  11.592  26.985  1.00  0.00           H  
+HETATM    4  O   HOH A   2      12.550   2.171  44.888  1.00  0.00           O  
+HETATM    5  H1  HOH A   2      13.046   2.984  44.792  1.00  0.00           H  
+HETATM    6  H2  HOH A   2      12.159   2.229  45.758  1.00  0.00           H  
+HETATM    7  O   HOH A   3      46.148  27.324  43.627  1.00  0.00           O  
+HETATM    8  H1  HOH A   3      46.403  28.072  44.167  1.00  0.00           H  
+HETATM    9  H2  HOH A   3      45.334  27.011  44.017  1.00  0.00           H  
+HETATM   10  O   HOH A   4      40.594  22.790  34.698  1.00  0.00           O  
+HETATM   11  H1  HOH A   4      40.164  21.938  34.615  1.00  0.00           H  
+HETATM   12  H2  HOH A   4      39.930  23.359  35.082  1.00  0.00           H  
+HETATM   13  O   HOH A   5      33.118  26.837  14.565  1.00  0.00           O  
+HETATM   14  H1  HOH A   5      33.572  26.369  15.267  1.00  0.00           H  
+HETATM   15  H2  HOH A   5      32.245  26.450  14.543  1.00  0.00           H  
+HETATM   16  O   HOH A   6      40.034  31.573  47.251  1.00  0.00           O  
+HETATM   17  H1  HOH A   6      39.640  32.286  47.755  1.00  0.00           H  
+HETATM   18  H2  HOH A   6      39.677  31.674  46.371  1.00  0.00           H  
+HETATM   19  O   HOH A   7      49.815  10.339   6.098  1.00  0.00           O  
+HETATM   20  H1  HOH A   7      49.912  11.183   6.540  1.00  0.00           H  
+HETATM   21  H2  HOH A   7      49.116   9.895   6.574  1.00  0.00           H  
+HETATM   22  O   HOH A   8      10.855   9.466  36.213  1.00  0.00           O  
+HETATM   23  H1  HOH A   8      11.018   9.388  35.273  1.00  0.00           H  
+HETATM   24  H2  HOH A   8       9.916   9.319  36.308  1.00  0.00           H  
+HETATM   25  O   HOH A   9      21.272  43.663  40.433  1.00  0.00           O  
+HETATM   26  H1  HOH A   9      21.139  43.690  41.380  1.00  0.00           H  
+HETATM   27  H2  HOH A   9      21.984  43.038  40.307  1.00  0.00           H  
+HETATM   28  O   HOH A  10      35.753  44.780  38.645  1.00  0.00           O  
+HETATM   29  H1  HOH A  10      36.224  45.549  38.967  1.00  0.00           H  
+HETATM   30  H2  HOH A  10      34.836  45.047  38.630  1.00  0.00           H  
+HETATM   31  O   HOH A  11      29.889  39.528   9.239  1.00  0.00           O  
+HETATM   32  H1  HOH A  11      29.181  39.592   8.598  1.00  0.00           H  
+HETATM   33  H2  HOH A  11      30.536  40.168   8.948  1.00  0.00           H  
+HETATM   34  O   HOH A  12      21.616  29.638  45.881  1.00  0.00           O  
+HETATM   35  H1  HOH A  12      21.943  29.335  46.728  1.00  0.00           H  
+HETATM   36  H2  HOH A  12      20.739  29.971  46.065  1.00  0.00           H  
+HETATM   37  O   HOH A  13       0.005  29.640  36.910  1.00  0.00           O  
+HETATM   38  H1  HOH A  13       0.000  30.328  37.575  1.00  0.00           H  
+HETATM   39  H2  HOH A  13       0.692  29.899  36.299  1.00  0.00           H  
+HETATM   40  O   HOH A  14       2.764  43.853  42.732  1.00  0.00           O  
+HETATM   41  H1  HOH A  14       2.189  43.883  41.966  1.00  0.00           H  
+HETATM   42  H2  HOH A  14       2.986  44.766  42.902  1.00  0.00           H  
+HETATM   43  O   HOH A  15      10.324   5.385  39.574  1.00  0.00           O  
+HETATM   44  H1  HOH A  15       9.508   5.129  40.005  1.00  0.00           H  
+HETATM   45  H2  HOH A  15      10.924   5.582  40.291  1.00  0.00           H  
+HETATM   46  O   HOH A  16      16.091  35.659   5.421  1.00  0.00           O  
+HETATM   47  H1  HOH A  16      16.481  36.317   5.998  1.00  0.00           H  
+HETATM   48  H2  HOH A  16      15.967  36.111   4.588  1.00  0.00           H  
+HETATM   49  O   HOH A  17       9.401   4.374  18.073  1.00  0.00           O  
+HETATM   50  H1  HOH A  17       8.784   3.933  17.489  1.00  0.00           H  
+HETATM   51  H2  HOH A  17       8.897   5.084  18.466  1.00  0.00           H  
+HETATM   52  O   HOH A  18      20.255  44.908  19.573  1.00  0.00           O  
+HETATM   53  H1  HOH A  18      19.313  44.823  19.424  1.00  0.00           H  
+HETATM   54  H2  HOH A  18      20.537  44.034  19.838  1.00  0.00           H  
+HETATM   55  O   HOH A  19      23.927  22.842  11.483  1.00  0.00           O  
+HETATM   56  H1  HOH A  19      23.610  23.507  12.095  1.00  0.00           H  
+HETATM   57  H2  HOH A  19      23.607  22.015  11.837  1.00  0.00           H  
+HETATM   58  O   HOH A  20      43.629  25.630  31.651  1.00  0.00           O  
+HETATM   59  H1  HOH A  20      42.714  25.635  31.933  1.00  0.00           H  
+HETATM   60  H2  HOH A  20      44.088  26.146  32.311  1.00  0.00           H  
+HETATM   61  O   HOH A  21      26.278  18.996  46.617  1.00  0.00           O  
+HETATM   62  H1  HOH A  21      25.644  19.703  46.737  1.00  0.00           H  
+HETATM   63  H2  HOH A  21      26.687  18.890  47.474  1.00  0.00           H  
+HETATM   64  O   HOH A  22      43.578   0.881  26.370  1.00  0.00           O  
+HETATM   65  H1  HOH A  22      44.087   0.335  25.770  1.00  0.00           H  
+HETATM   66  H2  HOH A  22      42.697   0.890  26.001  1.00  0.00           H  
+HETATM   67  O   HOH A  23      11.967  11.477  29.754  1.00  0.00           O  
+HETATM   68  H1  HOH A  23      11.838  12.395  29.516  1.00  0.00           H  
+HETATM   69  H2  HOH A  23      12.899  11.407  29.951  1.00  0.00           H  
+HETATM   70  O   HOH A  24       0.851  35.755  36.667  1.00  0.00           O  
+HETATM   71  H1  HOH A  24       0.615  36.504  37.215  1.00  0.00           H  
+HETATM   72  H2  HOH A  24       1.803  35.794  36.602  1.00  0.00           H  
+HETATM   73  O   HOH A  25      11.692  27.787  30.997  1.00  0.00           O  
+HETATM   74  H1  HOH A  25      11.485  28.635  30.604  1.00  0.00           H  
+HETATM   75  H2  HOH A  25      12.632  27.682  30.863  1.00  0.00           H  
+HETATM   76  O   HOH A  26       8.295  17.260  23.637  1.00  0.00           O  
+HETATM   77  H1  HOH A  26       8.099  18.090  23.202  1.00  0.00           H  
+HETATM   78  H2  HOH A  26       7.453  16.958  23.972  1.00  0.00           H  
+HETATM   79  O   HOH A  27      33.921  30.567  29.637  1.00  0.00           O  
+HETATM   80  H1  HOH A  27      33.946  31.514  29.496  1.00  0.00           H  
+HETATM   81  H2  HOH A  27      34.212  30.449  30.539  1.00  0.00           H  
+HETATM   82  O   HOH A  28      41.329  36.813  18.771  1.00  0.00           O  
+HETATM   83  H1  HOH A  28      40.808  37.425  19.292  1.00  0.00           H  
+HETATM   84  H2  HOH A  28      42.076  37.328  18.471  1.00  0.00           H  
+HETATM   85  O   HOH A  29      25.788  31.230  47.843  1.00  0.00           O  
+HETATM   86  H1  HOH A  29      26.400  30.669  48.319  1.00  0.00           H  
+HETATM   87  H2  HOH A  29      25.489  31.866  48.491  1.00  0.00           H  
+HETATM   88  O   HOH A  30      26.887  29.994  38.981  1.00  0.00           O  
+HETATM   89  H1  HOH A  30      26.729  30.693  38.347  1.00  0.00           H  
+HETATM   90  H2  HOH A  30      26.048  29.872  39.422  1.00  0.00           H  
+HETATM   91  O   HOH A  31       7.358  25.186  43.231  1.00  0.00           O  
+HETATM   92  H1  HOH A  31       7.137  26.106  43.372  1.00  0.00           H  
+HETATM   93  H2  HOH A  31       7.753  25.163  42.361  1.00  0.00           H  
+HETATM   94  O   HOH A  32      48.233  28.815  26.308  1.00  0.00           O  
+HETATM   95  H1  HOH A  32      48.423  28.316  25.514  1.00  0.00           H  
+HETATM   96  H2  HOH A  32      48.407  28.206  27.023  1.00  0.00           H  
+HETATM   97  O   HOH A  33      25.978  36.217  33.090  1.00  0.00           O  
+HETATM   98  H1  HOH A  33      26.211  35.656  32.351  1.00  0.00           H  
+HETATM   99  H2  HOH A  33      25.729  37.049  32.692  1.00  0.00           H  
+HETATM  100  O   HOH A  34       1.073  18.333   3.389  1.00  0.00           O  
+HETATM  101  H1  HOH A  34       0.154  18.074   3.325  1.00  0.00           H  
+HETATM  102  H2  HOH A  34       1.387  18.335   2.487  1.00  0.00           H  
+HETATM  103  O   HOH A  35       7.602  35.488   9.012  1.00  0.00           O  
+HETATM  104  H1  HOH A  35       7.851  34.610   8.722  1.00  0.00           H  
+HETATM  105  H2  HOH A  35       8.397  35.848   9.402  1.00  0.00           H  
+HETATM  106  O   HOH A  36      31.687  29.537  12.400  1.00  0.00           O  
+HETATM  107  H1  HOH A  36      31.758  28.881  11.706  1.00  0.00           H  
+HETATM  108  H2  HOH A  36      31.082  30.190  12.054  1.00  0.00           H  
+HETATM  109  O   HOH A  37      14.022  21.951  29.138  1.00  0.00           O  
+HETATM  110  H1  HOH A  37      13.922  21.147  29.648  1.00  0.00           H  
+HETATM  111  H2  HOH A  37      14.825  22.349  29.468  1.00  0.00           H  
+HETATM  112  O   HOH A  38      35.815   5.649  30.538  1.00  0.00           O  
+HETATM  113  H1  HOH A  38      36.250   6.023  29.772  1.00  0.00           H  
+HETATM  114  H2  HOH A  38      34.919   5.976  30.490  1.00  0.00           H  
+HETATM  115  O   HOH A  39      44.368  44.723  32.156  1.00  0.00           O  
+HETATM  116  H1  HOH A  39      43.554  44.530  32.622  1.00  0.00           H  
+HETATM  117  H2  HOH A  39      45.050  44.300  32.676  1.00  0.00           H  
+HETATM  118  O   HOH A  40      43.418  43.692  25.308  1.00  0.00           O  
+HETATM  119  H1  HOH A  40      44.162  43.092  25.246  1.00  0.00           H  
+HETATM  120  H2  HOH A  40      43.389  44.129  24.458  1.00  0.00           H  
+HETATM  121  O   HOH A  41      28.443  14.096  33.492  1.00  0.00           O  
+HETATM  122  H1  HOH A  41      28.129  13.598  32.737  1.00  0.00           H  
+HETATM  123  H2  HOH A  41      27.660  14.266  34.012  1.00  0.00           H  
+HETATM  124  O   HOH A  42      15.934  39.259  20.862  1.00  0.00           O  
+HETATM  125  H1  HOH A  42      15.922  39.625  19.978  1.00  0.00           H  
+HETATM  126  H2  HOH A  42      16.146  38.336  20.738  1.00  0.00           H  
+HETATM  127  O   HOH A  43      42.310  26.848  34.686  1.00  0.00           O  
+HETATM  128  H1  HOH A  43      42.731  26.283  34.037  1.00  0.00           H  
+HETATM  129  H2  HOH A  43      41.395  26.885  34.416  1.00  0.00           H  
+HETATM  130  O   HOH A  44      33.903  16.522  25.778  1.00  0.00           O  
+HETATM  131  H1  HOH A  44      33.166  15.932  25.622  1.00  0.00           H  
+HETATM  132  H2  HOH A  44      34.062  16.466  26.718  1.00  0.00           H  
+HETATM  133  O   HOH A  45      39.033  46.458  47.207  1.00  0.00           O  
+HETATM  134  H1  HOH A  45      39.439  46.519  48.072  1.00  0.00           H  
+HETATM  135  H2  HOH A  45      38.569  45.623  47.217  1.00  0.00           H  
+HETATM  136  O   HOH A  46      23.853  44.157  14.062  1.00  0.00           O  
+HETATM  137  H1  HOH A  46      24.799  44.213  14.202  1.00  0.00           H  
+HETATM  138  H2  HOH A  46      23.519  45.013  14.324  1.00  0.00           H  
+HETATM  139  O   HOH A  47      46.585   4.433  35.865  1.00  0.00           O  
+HETATM  140  H1  HOH A  47      46.425   4.030  36.719  1.00  0.00           H  
+HETATM  141  H2  HOH A  47      47.334   5.009  36.007  1.00  0.00           H  
+HETATM  142  O   HOH A  48      45.664  30.713  43.434  1.00  0.00           O  
+HETATM  143  H1  HOH A  48      44.799  30.998  43.141  1.00  0.00           H  
+HETATM  144  H2  HOH A  48      45.716  30.996  44.346  1.00  0.00           H  
+HETATM  145  O   HOH A  49      34.836   5.637  38.867  1.00  0.00           O  
+HETATM  146  H1  HOH A  49      34.438   4.914  39.352  1.00  0.00           H  
+HETATM  147  H2  HOH A  49      35.669   5.794  39.308  1.00  0.00           H  
+HETATM  148  O   HOH A  50      49.255  19.337   7.792  1.00  0.00           O  
+HETATM  149  H1  HOH A  50      49.979  18.747   7.581  1.00  0.00           H  
+HETATM  150  H2  HOH A  50      49.112  19.839   6.992  1.00  0.00           H  
+HETATM  151  O   HOH A  51      30.520  22.550  17.927  1.00  0.00           O  
+HETATM  152  H1  HOH A  51      30.968  22.070  18.624  1.00  0.00           H  
+HETATM  153  H2  HOH A  51      30.412  23.434  18.273  1.00  0.00           H  
+HETATM  154  O   HOH A  52      16.816  13.004  12.328  1.00  0.00           O  
+HETATM  155  H1  HOH A  52      17.246  13.854  12.419  1.00  0.00           H  
+HETATM  156  H2  HOH A  52      17.508  12.414  12.035  1.00  0.00           H  
+HETATM  157  O   HOH A  53      42.152  33.922  16.020  1.00  0.00           O  
+HETATM  158  H1  HOH A  53      42.914  34.320  15.599  1.00  0.00           H  
+HETATM  159  H2  HOH A  53      41.516  34.632  16.089  1.00  0.00           H  
+HETATM  160  O   HOH A  54      34.962   1.054  39.704  1.00  0.00           O  
+HETATM  161  H1  HOH A  54      34.870   0.411  40.407  1.00  0.00           H  
+HETATM  162  H2  HOH A  54      34.728   1.888  40.107  1.00  0.00           H  
+HETATM  163  O   HOH A  55       4.852  39.350  42.155  1.00  0.00           O  
+HETATM  164  H1  HOH A  55       5.462  39.987  42.528  1.00  0.00           H  
+HETATM  165  H2  HOH A  55       4.131  39.311  42.780  1.00  0.00           H  
+HETATM  166  O   HOH A  56      35.052   8.586  38.954  1.00  0.00           O  
+HETATM  167  H1  HOH A  56      34.984   8.724  38.009  1.00  0.00           H  
+HETATM  168  H2  HOH A  56      34.941   9.455  39.334  1.00  0.00           H  
+HETATM  169  O   HOH A  57      23.302  13.812   8.923  1.00  0.00           O  
+HETATM  170  H1  HOH A  57      23.496  13.120   9.556  1.00  0.00           H  
+HETATM  171  H2  HOH A  57      23.795  14.569   9.234  1.00  0.00           H  
+HETATM  172  O   HOH A  58      48.045  47.881  33.392  1.00  0.00           O  
+HETATM  173  H1  HOH A  58      48.827  47.469  33.024  1.00  0.00           H  
+HETATM  174  H2  HOH A  58      47.318  47.503  32.900  1.00  0.00           H  
+HETATM  175  O   HOH A  59      47.963  47.365  38.718  1.00  0.00           O  
+HETATM  176  H1  HOH A  59      47.969  48.195  38.241  1.00  0.00           H  
+HETATM  177  H2  HOH A  59      47.689  46.717  38.072  1.00  0.00           H  
+HETATM  178  O   HOH A  60      46.169  21.437  10.235  1.00  0.00           O  
+HETATM  179  H1  HOH A  60      46.467  21.817   9.409  1.00  0.00           H  
+HETATM  180  H2  HOH A  60      45.348  20.998  10.018  1.00  0.00           H  
+HETATM  181  O   HOH A  61      27.218  32.487  26.197  1.00  0.00           O  
+HETATM  182  H1  HOH A  61      26.479  32.932  26.612  1.00  0.00           H  
+HETATM  183  H2  HOH A  61      27.982  32.772  26.694  1.00  0.00           H  
+HETATM  184  O   HOH A  62      43.817  36.399  16.494  1.00  0.00           O  
+HETATM  185  H1  HOH A  62      43.957  35.778  17.209  1.00  0.00           H  
+HETATM  186  H2  HOH A  62      44.666  36.819  16.369  1.00  0.00           H  
+HETATM  187  O   HOH A  63      10.054  12.231  43.611  1.00  0.00           O  
+HETATM  188  H1  HOH A  63      10.384  12.877  44.236  1.00  0.00           H  
+HETATM  189  H2  HOH A  63       9.198  11.978  43.953  1.00  0.00           H  
+HETATM  190  O   HOH A  64       9.767  39.986   9.024  1.00  0.00           O  
+HETATM  191  H1  HOH A  64       9.274  40.803   9.103  1.00  0.00           H  
+HETATM  192  H2  HOH A  64      10.675  40.235   9.188  1.00  0.00           H  
+HETATM  193  O   HOH A  65      27.980  33.009  22.732  1.00  0.00           O  
+HETATM  194  H1  HOH A  65      27.293  33.033  22.066  1.00  0.00           H  
+HETATM  195  H2  HOH A  65      28.552  33.743  22.516  1.00  0.00           H  
+HETATM  196  O   HOH A  66       0.006  35.929  39.629  1.00  0.00           O  
+HETATM  197  H1  HOH A  66       0.274  36.792  39.946  1.00  0.00           H  
+HETATM  198  H2  HOH A  66       0.198  35.336  40.353  1.00  0.00           H  
+HETATM  199  O   HOH A  67      43.754   5.879  33.391  1.00  0.00           O  
+HETATM  200  H1  HOH A  67      43.383   5.141  33.875  1.00  0.00           H  
+HETATM  201  H2  HOH A  67      43.226   6.631  33.654  1.00  0.00           H  
+HETATM  202  O   HOH A  68      16.153   5.452   7.416  1.00  0.00           O  
+HETATM  203  H1  HOH A  68      15.998   5.819   8.287  1.00  0.00           H  
+HETATM  204  H2  HOH A  68      16.201   4.508   7.557  1.00  0.00           H  
+HETATM  205  O   HOH A  69       6.157  37.365   7.820  1.00  0.00           O  
+HETATM  206  H1  HOH A  69       5.738  36.539   7.575  1.00  0.00           H  
+HETATM  207  H2  HOH A  69       6.201  37.864   7.006  1.00  0.00           H  
+HETATM  208  O   HOH A  70      38.820  21.685   4.868  1.00  0.00           O  
+HETATM  209  H1  HOH A  70      39.706  21.536   4.536  1.00  0.00           H  
+HETATM  210  H2  HOH A  70      38.906  22.430   5.460  1.00  0.00           H  
+HETATM  211  O   HOH A  71      39.752   4.314  34.768  1.00  0.00           O  
+HETATM  212  H1  HOH A  71      40.004   4.985  34.134  1.00  0.00           H  
+HETATM  213  H2  HOH A  71      40.069   3.495  34.393  1.00  0.00           H  
+HETATM  214  O   HOH A  72      30.828   4.957  13.676  1.00  0.00           O  
+HETATM  215  H1  HOH A  72      30.521   4.100  13.973  1.00  0.00           H  
+HETATM  216  H2  HOH A  72      30.570   5.560  14.370  1.00  0.00           H  
+HETATM  217  O   HOH A  73      11.951  36.221  14.674  1.00  0.00           O  
+HETATM  218  H1  HOH A  73      12.442  36.365  13.864  1.00  0.00           H  
+HETATM  219  H2  HOH A  73      12.520  35.666  15.204  1.00  0.00           H  
+HETATM  220  O   HOH A  74      17.071  15.826  34.735  1.00  0.00           O  
+HETATM  221  H1  HOH A  74      17.590  15.040  34.906  1.00  0.00           H  
+HETATM  222  H2  HOH A  74      16.670  16.039  35.576  1.00  0.00           H  
+HETATM  223  O   HOH A  75       4.308   9.229  33.467  1.00  0.00           O  
+HETATM  224  H1  HOH A  75       4.260   8.729  34.282  1.00  0.00           H  
+HETATM  225  H2  HOH A  75       5.209   9.546  33.431  1.00  0.00           H  
+HETATM  226  O   HOH A  76       1.199   8.357  46.881  1.00  0.00           O  
+HETATM  227  H1  HOH A  76       1.402   8.042  47.762  1.00  0.00           H  
+HETATM  228  H2  HOH A  76       0.250   8.279  46.809  1.00  0.00           H  
+HETATM  229  O   HOH A  77      17.732  48.670  27.048  1.00  0.00           O  
+HETATM  230  H1  HOH A  77      17.835  47.719  27.007  1.00  0.00           H  
+HETATM  231  H2  HOH A  77      17.883  48.968  26.153  1.00  0.00           H  
+HETATM  232  O   HOH A  78      29.805  38.190  27.814  1.00  0.00           O  
+HETATM  233  H1  HOH A  78      28.966  38.650  27.818  1.00  0.00           H  
+HETATM  234  H2  HOH A  78      30.421  38.808  28.204  1.00  0.00           H  
+HETATM  235  O   HOH A  79      21.317  23.625  29.134  1.00  0.00           O  
+HETATM  236  H1  HOH A  79      20.712  23.764  28.405  1.00  0.00           H  
+HETATM  237  H2  HOH A  79      20.924  24.093  29.867  1.00  0.00           H  
+HETATM  238  O   HOH A  80      42.732   7.143  49.361  1.00  0.00           O  
+HETATM  239  H1  HOH A  80      42.541   7.515  48.500  1.00  0.00           H  
+HETATM  240  H2  HOH A  80      42.628   7.873  49.968  1.00  0.00           H  
+HETATM  241  O   HOH A  81      16.255   5.466  38.637  1.00  0.00           O  
+HETATM  242  H1  HOH A  81      15.533   4.970  39.024  1.00  0.00           H  
+HETATM  243  H2  HOH A  81      16.744   4.824  38.127  1.00  0.00           H  
+HETATM  244  O   HOH A  82      28.221  24.013  19.080  1.00  0.00           O  
+HETATM  245  H1  HOH A  82      27.291  24.099  18.870  1.00  0.00           H  
+HETATM  246  H2  HOH A  82      28.617  24.821  18.759  1.00  0.00           H  
+HETATM  247  O   HOH A  83       9.793  26.257  39.436  1.00  0.00           O  
+HETATM  248  H1  HOH A  83       9.011  26.319  39.984  1.00  0.00           H  
+HETATM  249  H2  HOH A  83       9.850  27.106  39.001  1.00  0.00           H  
+HETATM  250  O   HOH A  84      39.514   8.011  42.206  1.00  0.00           O  
+HETATM  251  H1  HOH A  84      40.130   8.591  42.655  1.00  0.00           H  
+HETATM  252  H2  HOH A  84      39.971   7.175  42.145  1.00  0.00           H  
+HETATM  253  O   HOH A  85      17.844   2.939  46.079  1.00  0.00           O  
+HETATM  254  H1  HOH A  85      17.782   2.522  46.939  1.00  0.00           H  
+HETATM  255  H2  HOH A  85      17.727   2.225  45.455  1.00  0.00           H  
+HETATM  256  O   HOH A  86      48.868  44.392  42.012  1.00  0.00           O  
+HETATM  257  H1  HOH A  86      48.161  44.921  42.382  1.00  0.00           H  
+HETATM  258  H2  HOH A  86      48.464  43.922  41.285  1.00  0.00           H  
+HETATM  259  O   HOH A  87      29.407  25.249  43.329  1.00  0.00           O  
+HETATM  260  H1  HOH A  87      29.004  24.976  42.504  1.00  0.00           H  
+HETATM  261  H2  HOH A  87      29.695  24.435  43.738  1.00  0.00           H  
+HETATM  262  O   HOH A  88      11.728  38.155   2.936  1.00  0.00           O  
+HETATM  263  H1  HOH A  88      11.152  38.841   2.599  1.00  0.00           H  
+HETATM  264  H2  HOH A  88      11.829  37.545   2.207  1.00  0.00           H  
+HETATM  265  O   HOH A  89      42.251  38.405  24.935  1.00  0.00           O  
+HETATM  266  H1  HOH A  89      43.208  38.419  24.973  1.00  0.00           H  
+HETATM  267  H2  HOH A  89      41.971  38.828  25.744  1.00  0.00           H  
+HETATM  268  O   HOH A  90      21.103  25.734  44.801  1.00  0.00           O  
+HETATM  269  H1  HOH A  90      21.103  25.320  43.938  1.00  0.00           H  
+HETATM  270  H2  HOH A  90      22.026  25.882  44.999  1.00  0.00           H  
+HETATM  271  O   HOH A  91       0.427  32.871  38.868  1.00  0.00           O  
+HETATM  272  H1  HOH A  91       0.998  33.597  38.616  1.00  0.00           H  
+HETATM  273  H2  HOH A  91       0.003  32.604  38.054  1.00  0.00           H  
+HETATM  274  O   HOH A  92      49.217  30.965  18.351  1.00  0.00           O  
+HETATM  275  H1  HOH A  92      49.378  30.404  17.592  1.00  0.00           H  
+HETATM  276  H2  HOH A  92      48.768  31.730  17.994  1.00  0.00           H  
+HETATM  277  O   HOH A  93      25.706   7.944  23.915  1.00  0.00           O  
+HETATM  278  H1  HOH A  93      26.560   7.688  24.263  1.00  0.00           H  
+HETATM  279  H2  HOH A  93      25.078   7.409  24.397  1.00  0.00           H  
+HETATM  280  O   HOH A  94       1.609  42.292  37.577  1.00  0.00           O  
+HETATM  281  H1  HOH A  94       1.026  41.831  38.181  1.00  0.00           H  
+HETATM  282  H2  HOH A  94       2.485  42.149  37.931  1.00  0.00           H  
+HETATM  283  O   HOH A  95      20.995  43.565  32.784  1.00  0.00           O  
+HETATM  284  H1  HOH A  95      20.286  43.882  33.344  1.00  0.00           H  
+HETATM  285  H2  HOH A  95      21.431  42.892  33.304  1.00  0.00           H  
+HETATM  286  O   HOH A  96      31.514   3.565   5.591  1.00  0.00           O  
+HETATM  287  H1  HOH A  96      31.494   4.522   5.578  1.00  0.00           H  
+HETATM  288  H2  HOH A  96      30.612   3.307   5.770  1.00  0.00           H  
+HETATM  289  O   HOH A  97      38.892  31.994   3.332  1.00  0.00           O  
+HETATM  290  H1  HOH A  97      38.892  32.717   2.705  1.00  0.00           H  
+HETATM  291  H2  HOH A  97      39.718  31.540   3.178  1.00  0.00           H  
+HETATM  292  O   HOH A  98      30.446  33.862  11.753  1.00  0.00           O  
+HETATM  293  H1  HOH A  98      31.336  34.106  11.499  1.00  0.00           H  
+HETATM  294  H2  HOH A  98      30.510  33.648  12.682  1.00  0.00           H  
+HETATM  295  O   HOH A  99      20.091  47.050  42.681  1.00  0.00           O  
+HETATM  296  H1  HOH A  99      19.353  47.461  42.231  1.00  0.00           H  
+HETATM  297  H2  HOH A  99      20.324  46.305  42.130  1.00  0.00           H  
+HETATM  298  O   HOH A 100      14.273  31.618  29.238  1.00  0.00           O  
+HETATM  299  H1  HOH A 100      14.599  30.727  29.116  1.00  0.00           H  
+HETATM  300  H2  HOH A 100      14.952  32.057  29.747  1.00  0.00           H  
+HETATM  301  O   HOH A 101      38.422  40.348  29.570  1.00  0.00           O  
+HETATM  302  H1  HOH A 101      39.052  39.635  29.458  1.00  0.00           H  
+HETATM  303  H2  HOH A 101      38.951  41.143  29.548  1.00  0.00           H  
+HETATM  304  O   HOH A 102       7.507  47.780   9.342  1.00  0.00           O  
+HETATM  305  H1  HOH A 102       7.159  48.577   8.942  1.00  0.00           H  
+HETATM  306  H2  HOH A 102       7.977  47.340   8.636  1.00  0.00           H  
+HETATM  307  O   HOH A 103      16.880  25.590  41.072  1.00  0.00           O  
+HETATM  308  H1  HOH A 103      17.419  25.940  40.362  1.00  0.00           H  
+HETATM  309  H2  HOH A 103      16.080  25.293  40.644  1.00  0.00           H  
+HETATM  310  O   HOH A 104      27.531   1.908  35.206  1.00  0.00           O  
+HETATM  311  H1  HOH A 104      28.133   2.044  35.938  1.00  0.00           H  
+HETATM  312  H2  HOH A 104      26.698   2.265  35.509  1.00  0.00           H  
+HETATM  313  O   HOH A 105      18.598   9.178  45.643  1.00  0.00           O  
+HETATM  314  H1  HOH A 105      18.553   8.792  46.518  1.00  0.00           H  
+HETATM  315  H2  HOH A 105      19.004  10.033  45.776  1.00  0.00           H  
+HETATM  316  O   HOH A 106      35.802   8.011  11.689  1.00  0.00           O  
+HETATM  317  H1  HOH A 106      36.071   8.630  12.368  1.00  0.00           H  
+HETATM  318  H2  HOH A 106      36.581   7.892  11.148  1.00  0.00           H  
+HETATM  319  O   HOH A 107       5.967  41.290  20.414  1.00  0.00           O  
+HETATM  320  H1  HOH A 107       5.324  40.621  20.181  1.00  0.00           H  
+HETATM  321  H2  HOH A 107       5.910  41.935  19.712  1.00  0.00           H  
+HETATM  322  O   HOH A 108       7.595  18.776  47.511  1.00  0.00           O  
+HETATM  323  H1  HOH A 108       7.337  19.119  48.367  1.00  0.00           H  
+HETATM  324  H2  HOH A 108       8.057  17.963  47.706  1.00  0.00           H  
+HETATM  325  O   HOH A 109      27.414  33.262   9.719  1.00  0.00           O  
+HETATM  326  H1  HOH A 109      26.718  33.338  10.373  1.00  0.00           H  
+HETATM  327  H2  HOH A 109      27.732  32.366   9.808  1.00  0.00           H  
+HETATM  328  O   HOH A 110      14.293  34.508  44.917  1.00  0.00           O  
+HETATM  329  H1  HOH A 110      13.783  33.838  44.461  1.00  0.00           H  
+HETATM  330  H2  HOH A 110      15.090  34.059  45.193  1.00  0.00           H  
+HETATM  331  O   HOH A 111       4.375  30.138  15.856  1.00  0.00           O  
+HETATM  332  H1  HOH A 111       4.898  30.914  16.059  1.00  0.00           H  
+HETATM  333  H2  HOH A 111       4.968  29.567  15.372  1.00  0.00           H  
+HETATM  334  O   HOH A 112      44.428  30.610   4.467  1.00  0.00           O  
+HETATM  335  H1  HOH A 112      44.480  30.632   3.511  1.00  0.00           H  
+HETATM  336  H2  HOH A 112      45.289  30.900   4.763  1.00  0.00           H  
+HETATM  337  O   HOH A 113      46.672  22.349  36.545  1.00  0.00           O  
+HETATM  338  H1  HOH A 113      46.225  23.169  36.334  1.00  0.00           H  
+HETATM  339  H2  HOH A 113      47.272  22.206  35.815  1.00  0.00           H  
+HETATM  340  O   HOH A 114      20.688  38.088  21.293  1.00  0.00           O  
+HETATM  341  H1  HOH A 114      21.467  37.833  20.799  1.00  0.00           H  
+HETATM  342  H2  HOH A 114      20.980  38.125  22.202  1.00  0.00           H  
+HETATM  343  O   HOH A 115      14.919  39.637  48.870  1.00  0.00           O  
+HETATM  344  H1  HOH A 115      14.463  40.350  48.422  1.00  0.00           H  
+HETATM  345  H2  HOH A 115      15.575  39.338  48.244  1.00  0.00           H  
+HETATM  346  O   HOH A 116       5.498  15.531  41.933  1.00  0.00           O  
+HETATM  347  H1  HOH A 116       4.944  15.058  42.554  1.00  0.00           H  
+HETATM  348  H2  HOH A 116       6.381  15.452  42.289  1.00  0.00           H  
+HETATM  349  O   HOH A 117      11.622  13.254  49.280  1.00  0.00           O  
+HETATM  350  H1  HOH A 117      11.424  12.793  48.465  1.00  0.00           H  
+HETATM  351  H2  HOH A 117      10.790  13.642  49.546  1.00  0.00           H  
+HETATM  352  O   HOH A 118      31.956  15.269  12.934  1.00  0.00           O  
+HETATM  353  H1  HOH A 118      32.097  14.348  13.151  1.00  0.00           H  
+HETATM  354  H2  HOH A 118      32.782  15.698  13.150  1.00  0.00           H  
+HETATM  355  O   HOH A 119      22.286  23.872  39.145  1.00  0.00           O  
+HETATM  356  H1  HOH A 119      23.042  23.531  39.623  1.00  0.00           H  
+HETATM  357  H2  HOH A 119      22.522  23.782  38.223  1.00  0.00           H  
+HETATM  358  O   HOH A 120      11.045  43.884  36.405  1.00  0.00           O  
+HETATM  359  H1  HOH A 120      11.107  43.563  37.305  1.00  0.00           H  
+HETATM  360  H2  HOH A 120      10.896  43.101  35.879  1.00  0.00           H  
+HETATM  361  O   HOH A 121      22.992   7.941   1.949  1.00  0.00           O  
+HETATM  362  H1  HOH A 121      22.504   7.247   1.506  1.00  0.00           H  
+HETATM  363  H2  HOH A 121      22.578   8.751   1.655  1.00  0.00           H  
+HETATM  364  O   HOH A 122       5.889  34.711  37.399  1.00  0.00           O  
+HETATM  365  H1  HOH A 122       5.072  34.218  37.478  1.00  0.00           H  
+HETATM  366  H2  HOH A 122       5.884  35.044  36.503  1.00  0.00           H  
+HETATM  367  O   HOH A 123      47.497  36.247  46.703  1.00  0.00           O  
+HETATM  368  H1  HOH A 123      47.488  36.859  45.966  1.00  0.00           H  
+HETATM  369  H2  HOH A 123      47.618  35.388  46.302  1.00  0.00           H  
+HETATM  370  O   HOH A 124      40.451  48.946  44.772  1.00  0.00           O  
+HETATM  371  H1  HOH A 124      41.223  49.293  44.325  1.00  0.00           H  
+HETATM  372  H2  HOH A 124      39.712  49.247  44.246  1.00  0.00           H  
+HETATM  373  O   HOH A 125      16.433  42.097  39.528  1.00  0.00           O  
+HETATM  374  H1  HOH A 125      16.730  41.559  38.794  1.00  0.00           H  
+HETATM  375  H2  HOH A 125      16.062  41.473  40.149  1.00  0.00           H  
+HETATM  376  O   HOH A 126      31.541  38.601   7.207  1.00  0.00           O  
+HETATM  377  H1  HOH A 126      32.086  38.464   6.431  1.00  0.00           H  
+HETATM  378  H2  HOH A 126      30.841  37.956   7.128  1.00  0.00           H  
+HETATM  379  O   HOH A 127       0.612  37.295   6.270  1.00  0.00           O  
+HETATM  380  H1  HOH A 127       0.905  37.597   5.410  1.00  0.00           H  
+HETATM  381  H2  HOH A 127       0.055  38.000   6.596  1.00  0.00           H  
+HETATM  382  O   HOH A 128      46.443  12.298   5.973  1.00  0.00           O  
+HETATM  383  H1  HOH A 128      46.958  12.424   6.770  1.00  0.00           H  
+HETATM  384  H2  HOH A 128      45.535  12.379   6.257  1.00  0.00           H  
+HETATM  385  O   HOH A 129      47.549  23.231  47.613  1.00  0.00           O  
+HETATM  386  H1  HOH A 129      48.268  22.632  47.412  1.00  0.00           H  
+HETATM  387  H2  HOH A 129      47.188  23.469  46.760  1.00  0.00           H  
+HETATM  388  O   HOH A 130      38.046  16.133  27.846  1.00  0.00           O  
+HETATM  389  H1  HOH A 130      38.703  16.784  28.091  1.00  0.00           H  
+HETATM  390  H2  HOH A 130      37.299  16.319  28.412  1.00  0.00           H  
+HETATM  391  O   HOH A 131      21.243  24.954  15.010  1.00  0.00           O  
+HETATM  392  H1  HOH A 131      21.504  25.816  14.687  1.00  0.00           H  
+HETATM  393  H2  HOH A 131      21.727  24.336  14.464  1.00  0.00           H  
+HETATM  394  O   HOH A 132       6.098   0.851   4.968  1.00  0.00           O  
+HETATM  395  H1  HOH A 132       5.664   0.005   5.081  1.00  0.00           H  
+HETATM  396  H2  HOH A 132       5.702   1.222   4.181  1.00  0.00           H  
+HETATM  397  O   HOH A 133      35.004  49.306  48.884  1.00  0.00           O  
+HETATM  398  H1  HOH A 133      35.905  49.042  48.698  1.00  0.00           H  
+HETATM  399  H2  HOH A 133      34.818  49.995  48.249  1.00  0.00           H  
+HETATM  400  O   HOH A 134      41.038  31.736   7.277  1.00  0.00           O  
+HETATM  401  H1  HOH A 134      41.633  32.058   7.954  1.00  0.00           H  
+HETATM  402  H2  HOH A 134      40.168  31.995   7.577  1.00  0.00           H  
+HETATM  403  O   HOH A 135      26.669  36.906   6.867  1.00  0.00           O  
+HETATM  404  H1  HOH A 135      25.717  36.997   6.829  1.00  0.00           H  
+HETATM  405  H2  HOH A 135      26.855  36.108   6.376  1.00  0.00           H  
+HETATM  406  O   HOH A 136      21.380  16.109   7.514  1.00  0.00           O  
+HETATM  407  H1  HOH A 136      22.215  15.786   7.852  1.00  0.00           H  
+HETATM  408  H2  HOH A 136      21.342  15.789   6.615  1.00  0.00           H  
+HETATM  409  O   HOH A 137      46.839   3.073  42.554  1.00  0.00           O  
+HETATM  410  H1  HOH A 137      46.920   3.851  43.105  1.00  0.00           H  
+HETATM  411  H2  HOH A 137      47.730   2.734  42.481  1.00  0.00           H  
+HETATM  412  O   HOH A 138      16.644  32.128  47.096  1.00  0.00           O  
+HETATM  413  H1  HOH A 138      15.724  32.210  47.349  1.00  0.00           H  
+HETATM  414  H2  HOH A 138      17.117  32.069  47.924  1.00  0.00           H  
+HETATM  415  O   HOH A 139      16.403  48.566  28.807  1.00  0.00           O  
+HETATM  416  H1  HOH A 139      16.918  48.625  29.612  1.00  0.00           H  
+HETATM  417  H2  HOH A 139      16.065  47.672  28.802  1.00  0.00           H  
+HETATM  418  O   HOH A 140       5.299  25.530  19.192  1.00  0.00           O  
+HETATM  419  H1  HOH A 140       5.558  25.981  19.995  1.00  0.00           H  
+HETATM  420  H2  HOH A 140       4.484  25.085  19.417  1.00  0.00           H  
+HETATM  421  O   HOH A 141      18.139  29.710   0.636  1.00  0.00           O  
+HETATM  422  H1  HOH A 141      18.427  30.299   1.333  1.00  0.00           H  
+HETATM  423  H2  HOH A 141      18.947  29.406   0.227  1.00  0.00           H  
+HETATM  424  O   HOH A 142      48.630  38.232  31.076  1.00  0.00           O  
+HETATM  425  H1  HOH A 142      47.989  38.511  31.730  1.00  0.00           H  
+HETATM  426  H2  HOH A 142      48.111  37.810  30.394  1.00  0.00           H  
+HETATM  427  O   HOH A 143      44.693  31.708   7.745  1.00  0.00           O  
+HETATM  428  H1  HOH A 143      43.961  31.504   7.163  1.00  0.00           H  
+HETATM  429  H2  HOH A 143      45.003  32.563   7.452  1.00  0.00           H  
+HETATM  430  O   HOH A 144      44.045   8.301  26.038  1.00  0.00           O  
+HETATM  431  H1  HOH A 144      43.385   8.786  26.534  1.00  0.00           H  
+HETATM  432  H2  HOH A 144      43.700   8.266  25.147  1.00  0.00           H  
+HETATM  433  O   HOH A 145       2.437  23.621  30.311  1.00  0.00           O  
+HETATM  434  H1  HOH A 145       2.809  23.674  31.192  1.00  0.00           H  
+HETATM  435  H2  HOH A 145       3.188  23.470  29.741  1.00  0.00           H  
+HETATM  436  O   HOH A 146      32.696  21.306  12.777  1.00  0.00           O  
+HETATM  437  H1  HOH A 146      31.747  21.201  12.696  1.00  0.00           H  
+HETATM  438  H2  HOH A 146      32.835  22.251  12.766  1.00  0.00           H  
+HETATM  439  O   HOH A 147       9.841  15.239  15.184  1.00  0.00           O  
+HETATM  440  H1  HOH A 147      10.627  15.723  14.930  1.00  0.00           H  
+HETATM  441  H2  HOH A 147       9.147  15.599  14.635  1.00  0.00           H  
+HETATM  442  O   HOH A 148      38.483  44.372  36.216  1.00  0.00           O  
+HETATM  443  H1  HOH A 148      38.996  43.818  36.805  1.00  0.00           H  
+HETATM  444  H2  HOH A 148      38.715  45.265  36.460  1.00  0.00           H  
+HETATM  445  O   HOH A 149      23.546  29.948  49.958  1.00  0.00           O  
+HETATM  446  H1  HOH A 149      22.849  29.881  49.305  1.00  0.00           H  
+HETATM  447  H2  HOH A 149      23.997  30.764  49.748  1.00  0.00           H  
+HETATM  448  O   HOH A 150      32.581  40.735   7.418  1.00  0.00           O  
+HETATM  449  H1  HOH A 150      32.644  40.750   8.373  1.00  0.00           H  
+HETATM  450  H2  HOH A 150      31.833  41.294   7.216  1.00  0.00           H  
+HETATM  451  O   HOH A 151      11.491  49.695  21.664  1.00  0.00           O  
+HETATM  452  H1  HOH A 151      11.081  49.877  20.818  1.00  0.00           H  
+HETATM  453  H2  HOH A 151      10.881  49.108  22.107  1.00  0.00           H  
+HETATM  454  O   HOH A 152      42.077  18.402   9.716  1.00  0.00           O  
+HETATM  455  H1  HOH A 152      41.765  18.746   8.879  1.00  0.00           H  
+HETATM  456  H2  HOH A 152      43.003  18.216   9.570  1.00  0.00           H  
+HETATM  457  O   HOH A 153       9.811  32.811  21.913  1.00  0.00           O  
+HETATM  458  H1  HOH A 153       8.998  32.374  21.661  1.00  0.00           H  
+HETATM  459  H2  HOH A 153       9.858  33.580  21.347  1.00  0.00           H  
+HETATM  460  O   HOH A 154      31.511   3.291   2.057  1.00  0.00           O  
+HETATM  461  H1  HOH A 154      32.047   2.498   2.016  1.00  0.00           H  
+HETATM  462  H2  HOH A 154      32.012   3.945   1.574  1.00  0.00           H  
+HETATM  463  O   HOH A 155      30.609  34.589  32.551  1.00  0.00           O  
+HETATM  464  H1  HOH A 155      29.844  34.976  32.126  1.00  0.00           H  
+HETATM  465  H2  HOH A 155      31.355  34.921  32.056  1.00  0.00           H  
+HETATM  466  O   HOH A 156      33.475  41.242  16.494  1.00  0.00           O  
+HETATM  467  H1  HOH A 156      34.136  40.925  15.879  1.00  0.00           H  
+HETATM  468  H2  HOH A 156      32.680  41.330  15.972  1.00  0.00           H  
+HETATM  469  O   HOH A 157      37.770  16.970  40.700  1.00  0.00           O  
+HETATM  470  H1  HOH A 157      38.390  16.990  39.971  1.00  0.00           H  
+HETATM  471  H2  HOH A 157      38.181  16.406  41.353  1.00  0.00           H  
+HETATM  472  O   HOH A 158      20.332   8.906  24.932  1.00  0.00           O  
+HETATM  473  H1  HOH A 158      20.661   8.529  24.116  1.00  0.00           H  
+HETATM  474  H2  HOH A 158      21.026   9.494  25.224  1.00  0.00           H  
+HETATM  475  O   HOH A 159      19.913  40.848  43.124  1.00  0.00           O  
+HETATM  476  H1  HOH A 159      19.615  39.968  43.358  1.00  0.00           H  
+HETATM  477  H2  HOH A 159      20.571  40.707  42.445  1.00  0.00           H  
+HETATM  478  O   HOH A 160      34.903  15.713  44.966  1.00  0.00           O  
+HETATM  479  H1  HOH A 160      35.157  14.856  45.309  1.00  0.00           H  
+HETATM  480  H2  HOH A 160      35.256  16.339  45.596  1.00  0.00           H  
+HETATM  481  O   HOH A 161      16.756   4.892  32.410  1.00  0.00           O  
+HETATM  482  H1  HOH A 161      17.588   4.435  32.531  1.00  0.00           H  
+HETATM  483  H2  HOH A 161      16.267   4.346  31.797  1.00  0.00           H  
+HETATM  484  O   HOH A 162      20.926  29.788  22.021  1.00  0.00           O  
+HETATM  485  H1  HOH A 162      20.371  29.944  22.785  1.00  0.00           H  
+HETATM  486  H2  HOH A 162      20.506  29.065  21.560  1.00  0.00           H  
+HETATM  487  O   HOH A 163      46.571   5.620   8.627  1.00  0.00           O  
+HETATM  488  H1  HOH A 163      45.774   6.150   8.622  1.00  0.00           H  
+HETATM  489  H2  HOH A 163      46.344   4.838   8.126  1.00  0.00           H  
+HETATM  490  O   HOH A 164      27.339  13.897  10.465  1.00  0.00           O  
+HETATM  491  H1  HOH A 164      26.823  13.481   9.773  1.00  0.00           H  
+HETATM  492  H2  HOH A 164      27.585  14.747  10.105  1.00  0.00           H  
+HETATM  493  O   HOH A 165      31.281  11.457  16.843  1.00  0.00           O  
+HETATM  494  H1  HOH A 165      31.381  12.270  17.339  1.00  0.00           H  
+HETATM  495  H2  HOH A 165      30.456  11.086  17.152  1.00  0.00           H  
+HETATM  496  O   HOH A 166      11.629  43.905  25.743  1.00  0.00           O  
+HETATM  497  H1  HOH A 166      11.144  44.318  25.029  1.00  0.00           H  
+HETATM  498  H2  HOH A 166      12.297  44.544  25.983  1.00  0.00           H  
+HETATM  499  O   HOH A 167      27.593  49.424  46.476  1.00  0.00           O  
+HETATM  500  H1  HOH A 167      26.866  49.956  46.800  1.00  0.00           H  
+HETATM  501  H2  HOH A 167      28.221  49.409  47.196  1.00  0.00           H  
+HETATM  502  O   HOH A 168       7.488  38.316   1.522  1.00  0.00           O  
+HETATM  503  H1  HOH A 168       8.039  37.540   1.632  1.00  0.00           H  
+HETATM  504  H2  HOH A 168       8.098  39.051   1.544  1.00  0.00           H  
+HETATM  505  O   HOH A 169      27.930   3.077  22.804  1.00  0.00           O  
+HETATM  506  H1  HOH A 169      26.987   2.957  22.693  1.00  0.00           H  
+HETATM  507  H2  HOH A 169      28.318   2.674  22.029  1.00  0.00           H  
+HETATM  508  O   HOH A 170      22.588  29.803  25.328  1.00  0.00           O  
+HETATM  509  H1  HOH A 170      21.955  30.513  25.222  1.00  0.00           H  
+HETATM  510  H2  HOH A 170      22.778  29.786  26.264  1.00  0.00           H  
+HETATM  511  O   HOH A 171      25.079   2.225   6.224  1.00  0.00           O  
+HETATM  512  H1  HOH A 171      24.301   2.512   5.746  1.00  0.00           H  
+HETATM  513  H2  HOH A 171      25.796   2.730   5.844  1.00  0.00           H  
+HETATM  514  O   HOH A 172      43.046  26.916   5.457  1.00  0.00           O  
+HETATM  515  H1  HOH A 172      43.690  26.899   6.164  1.00  0.00           H  
+HETATM  516  H2  HOH A 172      42.805  26.001   5.327  1.00  0.00           H  
+HETATM  517  O   HOH A 173      42.017   2.030  33.274  1.00  0.00           O  
+HETATM  518  H1  HOH A 173      41.953   2.026  32.319  1.00  0.00           H  
+HETATM  519  H2  HOH A 173      41.156   1.744  33.575  1.00  0.00           H  
+HETATM  520  O   HOH A 174      38.595  41.652  23.812  1.00  0.00           O  
+HETATM  521  H1  HOH A 174      38.786  40.916  23.230  1.00  0.00           H  
+HETATM  522  H2  HOH A 174      37.846  42.089  23.411  1.00  0.00           H  
+HETATM  523  O   HOH A 175      16.200  44.305  42.349  1.00  0.00           O  
+HETATM  524  H1  HOH A 175      15.472  44.103  42.937  1.00  0.00           H  
+HETATM  525  H2  HOH A 175      15.925  45.096  41.888  1.00  0.00           H  
+HETATM  526  O   HOH A 176       4.993  29.996   4.393  1.00  0.00           O  
+HETATM  527  H1  HOH A 176       5.739  29.751   4.940  1.00  0.00           H  
+HETATM  528  H2  HOH A 176       5.380  30.247   3.556  1.00  0.00           H  
+HETATM  529  O   HOH A 177       3.473  49.333  39.885  1.00  0.00           O  
+HETATM  530  H1  HOH A 177       4.355  49.360  40.256  1.00  0.00           H  
+HETATM  531  H2  HOH A 177       2.983  49.988  40.379  1.00  0.00           H  
+HETATM  532  O   HOH A 178      14.655  12.992   2.773  1.00  0.00           O  
+HETATM  533  H1  HOH A 178      15.231  13.741   2.929  1.00  0.00           H  
+HETATM  534  H2  HOH A 178      13.786  13.299   3.023  1.00  0.00           H  
+HETATM  535  O   HOH A 179      43.176  23.824   5.206  1.00  0.00           O  
+HETATM  536  H1  HOH A 179      42.999  22.997   5.654  1.00  0.00           H  
+HETATM  537  H2  HOH A 179      42.849  23.693   4.318  1.00  0.00           H  
+HETATM  538  O   HOH A 180       5.085   4.543   3.763  1.00  0.00           O  
+HETATM  539  H1  HOH A 180       4.738   5.299   4.237  1.00  0.00           H  
+HETATM  540  H2  HOH A 180       4.670   3.788   4.177  1.00  0.00           H  
+HETATM  541  O   HOH A 181      49.920  46.860  39.697  1.00  0.00           O  
+HETATM  542  H1  HOH A 181      49.453  47.197  40.462  1.00  0.00           H  
+HETATM  543  H2  HOH A 181      49.996  45.921  39.854  1.00  0.00           H  
+HETATM  544  O   HOH A 182      13.467   6.961  32.688  1.00  0.00           O  
+HETATM  545  H1  HOH A 182      13.391   6.127  32.225  1.00  0.00           H  
+HETATM  546  H2  HOH A 182      12.870   7.548  32.226  1.00  0.00           H  
+HETATM  547  O   HOH A 183      32.681  32.570   2.170  1.00  0.00           O  
+HETATM  548  H1  HOH A 183      31.816  32.673   2.568  1.00  0.00           H  
+HETATM  549  H2  HOH A 183      32.524  32.639   1.231  1.00  0.00           H  
+HETATM  550  O   HOH A 184      30.853   7.823  25.435  1.00  0.00           O  
+HETATM  551  H1  HOH A 184      30.277   7.067  25.320  1.00  0.00           H  
+HETATM  552  H2  HOH A 184      30.466   8.313  26.158  1.00  0.00           H  
+HETATM  553  O   HOH A 185       1.430   4.582  47.854  1.00  0.00           O  
+HETATM  554  H1  HOH A 185       0.995   5.062  48.559  1.00  0.00           H  
+HETATM  555  H2  HOH A 185       1.201   3.667  48.008  1.00  0.00           H  
+HETATM  556  O   HOH A 186      30.226  37.405  24.165  1.00  0.00           O  
+HETATM  557  H1  HOH A 186      29.723  36.592  24.217  1.00  0.00           H  
+HETATM  558  H2  HOH A 186      31.136  37.134  24.271  1.00  0.00           H  
+HETATM  559  O   HOH A 187      22.862  37.691   5.296  1.00  0.00           O  
+HETATM  560  H1  HOH A 187      23.478  37.523   6.010  1.00  0.00           H  
+HETATM  561  H2  HOH A 187      22.556  38.583   5.447  1.00  0.00           H  
+HETATM  562  O   HOH A 188      40.674  39.983  41.945  1.00  0.00           O  
+HETATM  563  H1  HOH A 188      39.952  39.551  41.488  1.00  0.00           H  
+HETATM  564  H2  HOH A 188      40.717  40.855  41.557  1.00  0.00           H  
+HETATM  565  O   HOH A 189      11.523   0.251  34.418  1.00  0.00           O  
+HETATM  566  H1  HOH A 189      11.552   1.203  34.523  1.00  0.00           H  
+HETATM  567  H2  HOH A 189      12.332   0.034  33.959  1.00  0.00           H  
+HETATM  568  O   HOH A 190       1.773  22.373   3.296  1.00  0.00           O  
+HETATM  569  H1  HOH A 190       2.003  21.712   3.949  1.00  0.00           H  
+HETATM  570  H2  HOH A 190       2.171  23.179   3.617  1.00  0.00           H  
+HETATM  571  O   HOH A 191      48.516  26.257  29.814  1.00  0.00           O  
+HETATM  572  H1  HOH A 191      49.335  26.730  29.959  1.00  0.00           H  
+HETATM  573  H2  HOH A 191      47.838  26.929  29.864  1.00  0.00           H  
+HETATM  574  O   HOH A 192      48.953  31.403   4.436  1.00  0.00           O  
+HETATM  575  H1  HOH A 192      48.478  32.172   4.118  1.00  0.00           H  
+HETATM  576  H2  HOH A 192      49.079  30.860   3.660  1.00  0.00           H  
+HETATM  577  O   HOH A 193       9.456   5.978  43.179  1.00  0.00           O  
+HETATM  578  H1  HOH A 193       8.979   6.259  43.960  1.00  0.00           H  
+HETATM  579  H2  HOH A 193       9.297   6.669  42.539  1.00  0.00           H  
+HETATM  580  O   HOH A 194      31.701   9.900  37.973  1.00  0.00           O  
+HETATM  581  H1  HOH A 194      31.991  10.601  38.557  1.00  0.00           H  
+HETATM  582  H2  HOH A 194      30.793   9.739  38.221  1.00  0.00           H  
+HETATM  583  O   HOH A 195      28.190  36.953   9.904  1.00  0.00           O  
+HETATM  584  H1  HOH A 195      27.972  37.357   9.064  1.00  0.00           H  
+HETATM  585  H2  HOH A 195      28.220  37.682  10.521  1.00  0.00           H  
+HETATM  586  O   HOH A 196      17.262  25.041  12.174  1.00  0.00           O  
+HETATM  587  H1  HOH A 196      17.569  24.489  11.455  1.00  0.00           H  
+HETATM  588  H2  HOH A 196      16.388  25.321  11.908  1.00  0.00           H  
+HETATM  589  O   HOH A 197      39.014  22.758  12.611  1.00  0.00           O  
+HETATM  590  H1  HOH A 197      39.097  22.274  11.789  1.00  0.00           H  
+HETATM  591  H2  HOH A 197      38.732  22.105  13.249  1.00  0.00           H  
+HETATM  592  O   HOH A 198      39.306  24.018   2.933  1.00  0.00           O  
+HETATM  593  H1  HOH A 198      39.429  23.069   2.976  1.00  0.00           H  
+HETATM  594  H2  HOH A 198      38.692  24.150   2.213  1.00  0.00           H  
+HETATM  595  O   HOH A 199      28.771  49.695   4.931  1.00  0.00           O  
+HETATM  596  H1  HOH A 199      29.215  49.569   5.770  1.00  0.00           H  
+HETATM  597  H2  HOH A 199      27.896  50.000   5.165  1.00  0.00           H  
+HETATM  598  O   HOH A 200      10.530  26.023  15.999  1.00  0.00           O  
+HETATM  599  H1  HOH A 200       9.654  26.032  15.614  1.00  0.00           H  
+HETATM  600  H2  HOH A 200      10.936  26.832  15.695  1.00  0.00           H  
+HETATM  601  O   HOH A 201      24.417  25.009   1.612  1.00  0.00           O  
+HETATM  602  H1  HOH A 201      24.564  25.877   1.235  1.00  0.00           H  
+HETATM  603  H2  HOH A 201      23.681  25.127   2.209  1.00  0.00           H  
+HETATM  604  O   HOH A 202       9.546  41.461  48.203  1.00  0.00           O  
+HETATM  605  H1  HOH A 202       9.050  41.833  48.933  1.00  0.00           H  
+HETATM  606  H2  HOH A 202       9.653  40.539  48.429  1.00  0.00           H  
+HETATM  607  O   HOH A 203      16.056  32.958  11.056  1.00  0.00           O  
+HETATM  608  H1  HOH A 203      15.565  32.495  10.378  1.00  0.00           H  
+HETATM  609  H2  HOH A 203      15.984  33.881  10.818  1.00  0.00           H  
+HETATM  610  O   HOH A 204      10.169  24.718  30.067  1.00  0.00           O  
+HETATM  611  H1  HOH A 204       9.679  24.897  29.265  1.00  0.00           H  
+HETATM  612  H2  HOH A 204      10.010  23.793  30.247  1.00  0.00           H  
+HETATM  613  O   HOH A 205      49.646  43.995  44.122  1.00  0.00           O  
+HETATM  614  H1  HOH A 205      49.398  44.688  44.735  1.00  0.00           H  
+HETATM  615  H2  HOH A 205      49.244  43.204  44.476  1.00  0.00           H  
+HETATM  616  O   HOH A 206      23.292  31.088  29.956  1.00  0.00           O  
+HETATM  617  H1  HOH A 206      23.270  31.292  29.021  1.00  0.00           H  
+HETATM  618  H2  HOH A 206      23.823  31.781  30.343  1.00  0.00           H  
+HETATM  619  O   HOH A 207      21.321   4.258  15.291  1.00  0.00           O  
+HETATM  620  H1  HOH A 207      21.469   3.639  14.575  1.00  0.00           H  
+HETATM  621  H2  HOH A 207      20.633   4.837  14.970  1.00  0.00           H  
+HETATM  622  O   HOH A 208      45.943  25.910  40.486  1.00  0.00           O  
+HETATM  623  H1  HOH A 208      45.493  26.516  39.897  1.00  0.00           H  
+HETATM  624  H2  HOH A 208      46.835  25.862  40.147  1.00  0.00           H  
+HETATM  625  O   HOH A 209      23.763  21.646  21.049  1.00  0.00           O  
+HETATM  626  H1  HOH A 209      24.190  22.500  21.120  1.00  0.00           H  
+HETATM  627  H2  HOH A 209      24.428  21.073  20.673  1.00  0.00           H  
+HETATM  628  O   HOH A 210      20.855  27.815   1.501  1.00  0.00           O  
+HETATM  629  H1  HOH A 210      21.576  27.617   2.099  1.00  0.00           H  
+HETATM  630  H2  HOH A 210      20.284  28.399   1.997  1.00  0.00           H  
+HETATM  631  O   HOH A 211      24.108  37.417   9.267  1.00  0.00           O  
+HETATM  632  H1  HOH A 211      23.281  37.370   8.786  1.00  0.00           H  
+HETATM  633  H2  HOH A 211      24.117  38.293   9.648  1.00  0.00           H  
+HETATM  634  O   HOH A 212      25.984   3.490  13.636  1.00  0.00           O  
+HETATM  635  H1  HOH A 212      25.368   2.881  14.043  1.00  0.00           H  
+HETATM  636  H2  HOH A 212      26.045   3.201  12.727  1.00  0.00           H  
+HETATM  637  O   HOH A 213       3.720  24.943   2.909  1.00  0.00           O  
+HETATM  638  H1  HOH A 213       3.252  24.515   2.192  1.00  0.00           H  
+HETATM  639  H2  HOH A 213       4.124  24.227   3.396  1.00  0.00           H  
+HETATM  640  O   HOH A 214      20.947  49.086  28.589  1.00  0.00           O  
+HETATM  641  H1  HOH A 214      20.279  49.751  28.758  1.00  0.00           H  
+HETATM  642  H2  HOH A 214      20.502  48.424  28.064  1.00  0.00           H  
+HETATM  643  O   HOH A 215      47.409  30.486  45.729  1.00  0.00           O  
+HETATM  644  H1  HOH A 215      47.339  30.757  46.645  1.00  0.00           H  
+HETATM  645  H2  HOH A 215      48.072  29.799  45.731  1.00  0.00           H  
+HETATM  646  O   HOH A 216       3.064  33.066  35.397  1.00  0.00           O  
+HETATM  647  H1  HOH A 216       3.249  33.762  34.766  1.00  0.00           H  
+HETATM  648  H2  HOH A 216       3.227  33.464  36.250  1.00  0.00           H  
+HETATM  649  O   HOH A 217      41.111  49.499  25.079  1.00  0.00           O  
+HETATM  650  H1  HOH A 217      41.237  48.558  24.953  1.00  0.00           H  
+HETATM  651  H2  HOH A 217      41.645  49.715  25.841  1.00  0.00           H  
+HETATM  652  O   HOH A 218      40.002  42.842  31.581  1.00  0.00           O  
+HETATM  653  H1  HOH A 218      40.050  43.663  32.072  1.00  0.00           H  
+HETATM  654  H2  HOH A 218      40.430  42.199  32.143  1.00  0.00           H  
+HETATM  655  O   HOH A 219      11.100  16.528   7.630  1.00  0.00           O  
+HETATM  656  H1  HOH A 219      11.530  15.922   7.025  1.00  0.00           H  
+HETATM  657  H2  HOH A 219      10.643  17.149   7.066  1.00  0.00           H  
+HETATM  658  O   HOH A 220       8.327  19.626  37.582  1.00  0.00           O  
+HETATM  659  H1  HOH A 220       8.540  20.009  36.731  1.00  0.00           H  
+HETATM  660  H2  HOH A 220       9.174  19.412  37.969  1.00  0.00           H  
+HETATM  661  O   HOH A 221       8.611  32.444  38.427  1.00  0.00           O  
+HETATM  662  H1  HOH A 221       9.386  32.371  38.985  1.00  0.00           H  
+HETATM  663  H2  HOH A 221       8.647  33.333  38.079  1.00  0.00           H  
+HETATM  664  O   HOH A 222      32.992  13.476  19.962  1.00  0.00           O  
+HETATM  665  H1  HOH A 222      32.991  12.665  20.470  1.00  0.00           H  
+HETATM  666  H2  HOH A 222      33.589  14.055  20.432  1.00  0.00           H  
+HETATM  667  O   HOH A 223      46.724  33.958  21.015  1.00  0.00           O  
+HETATM  668  H1  HOH A 223      46.679  34.356  20.146  1.00  0.00           H  
+HETATM  669  H2  HOH A 223      47.567  33.508  21.031  1.00  0.00           H  
+HETATM  670  O   HOH A 224       7.194  33.808  26.261  1.00  0.00           O  
+HETATM  671  H1  HOH A 224       6.240  33.873  26.214  1.00  0.00           H  
+HETATM  672  H2  HOH A 224       7.366  32.878  26.397  1.00  0.00           H  
+HETATM  673  O   HOH A 225       8.135  41.762  30.866  1.00  0.00           O  
+HETATM  674  H1  HOH A 225       7.579  42.479  30.560  1.00  0.00           H  
+HETATM  675  H2  HOH A 225       7.586  41.276  31.478  1.00  0.00           H  
+HETATM  676  O   HOH A 226      24.786  22.809  15.681  1.00  0.00           O  
+HETATM  677  H1  HOH A 226      24.469  23.592  15.230  1.00  0.00           H  
+HETATM  678  H2  HOH A 226      24.570  22.088  15.092  1.00  0.00           H  
+HETATM  679  O   HOH A 227       9.390  48.700  12.541  1.00  0.00           O  
+HETATM  680  H1  HOH A 227       9.275  49.316  13.266  1.00  0.00           H  
+HETATM  681  H2  HOH A 227       9.347  47.837  12.949  1.00  0.00           H  
+HETATM  682  O   HOH A 228      26.651  37.376  44.836  1.00  0.00           O  
+HETATM  683  H1  HOH A 228      26.908  36.600  45.334  1.00  0.00           H  
+HETATM  684  H2  HOH A 228      26.316  37.033  44.009  1.00  0.00           H  
+HETATM  685  O   HOH A 229      46.070   2.407  17.247  1.00  0.00           O  
+HETATM  686  H1  HOH A 229      46.868   2.492  16.724  1.00  0.00           H  
+HETATM  687  H2  HOH A 229      45.639   1.626  16.904  1.00  0.00           H  
+HETATM  688  O   HOH A 230      42.495  37.411  21.587  1.00  0.00           O  
+HETATM  689  H1  HOH A 230      42.178  36.673  21.066  1.00  0.00           H  
+HETATM  690  H2  HOH A 230      41.703  37.869  21.864  1.00  0.00           H  
+HETATM  691  O   HOH A 231      22.092  33.705  44.529  1.00  0.00           O  
+HETATM  692  H1  HOH A 231      22.847  33.380  45.019  1.00  0.00           H  
+HETATM  693  H2  HOH A 231      21.433  33.018  44.617  1.00  0.00           H  
+HETATM  694  O   HOH A 232      15.949   3.189  21.628  1.00  0.00           O  
+HETATM  695  H1  HOH A 232      15.480   3.488  20.848  1.00  0.00           H  
+HETATM  696  H2  HOH A 232      16.826   3.556  21.538  1.00  0.00           H  
+HETATM  697  O   HOH A 233      44.107  47.629  38.976  1.00  0.00           O  
+HETATM  698  H1  HOH A 233      44.552  48.455  39.166  1.00  0.00           H  
+HETATM  699  H2  HOH A 233      43.524  47.492  39.721  1.00  0.00           H  
+HETATM  700  O   HOH A 234      49.993  33.094  37.445  1.00  0.00           O  
+HETATM  701  H1  HOH A 234      49.409  32.397  37.145  1.00  0.00           H  
+HETATM  702  H2  HOH A 234      49.769  33.847  36.901  1.00  0.00           H  
+HETATM  703  O   HOH A 235      26.841   6.559  12.164  1.00  0.00           O  
+HETATM  704  H1  HOH A 235      26.902   7.283  11.540  1.00  0.00           H  
+HETATM  705  H2  HOH A 235      27.379   5.867  11.785  1.00  0.00           H  
+HETATM  706  O   HOH A 236      49.478  25.544  32.415  1.00  0.00           O  
+HETATM  707  H1  HOH A 236      49.343  24.895  31.724  1.00  0.00           H  
+HETATM  708  H2  HOH A 236      50.000  26.230  32.004  1.00  0.00           H  
+HETATM  709  O   HOH A 237      44.802  47.887  15.447  1.00  0.00           O  
+HETATM  710  H1  HOH A 237      45.029  47.292  14.733  1.00  0.00           H  
+HETATM  711  H2  HOH A 237      43.919  48.187  15.241  1.00  0.00           H  
+HETATM  712  O   HOH A 238      36.338  36.398  26.144  1.00  0.00           O  
+HETATM  713  H1  HOH A 238      37.125  36.085  25.697  1.00  0.00           H  
+HETATM  714  H2  HOH A 238      36.497  36.215  27.068  1.00  0.00           H  
+HETATM  715  O   HOH A 239      47.968  42.245   9.473  1.00  0.00           O  
+HETATM  716  H1  HOH A 239      47.845  41.299   9.556  1.00  0.00           H  
+HETATM  717  H2  HOH A 239      47.223  42.540   8.953  1.00  0.00           H  
+HETATM  718  O   HOH A 240       0.920   2.386   6.555  1.00  0.00           O  
+HETATM  719  H1  HOH A 240       1.303   2.603   7.406  1.00  0.00           H  
+HETATM  720  H2  HOH A 240       0.553   3.208   6.239  1.00  0.00           H  
+HETATM  721  O   HOH A 241      19.757  22.689  38.075  1.00  0.00           O  
+HETATM  722  H1  HOH A 241      20.100  23.185  37.331  1.00  0.00           H  
+HETATM  723  H2  HOH A 241      19.583  21.817  37.724  1.00  0.00           H  
+HETATM  724  O   HOH A 242       4.961  16.536  25.784  1.00  0.00           O  
+HETATM  725  H1  HOH A 242       5.816  16.910  25.571  1.00  0.00           H  
+HETATM  726  H2  HOH A 242       4.821  15.862  25.122  1.00  0.00           H  
+HETATM  727  O   HOH A 243       4.778  33.764   3.987  1.00  0.00           O  
+HETATM  728  H1  HOH A 243       5.297  34.388   3.479  1.00  0.00           H  
+HETATM  729  H2  HOH A 243       4.078  33.494   3.395  1.00  0.00           H  
+HETATM  730  O   HOH A 244      40.482  45.841  25.384  1.00  0.00           O  
+HETATM  731  H1  HOH A 244      39.828  45.174  25.593  1.00  0.00           H  
+HETATM  732  H2  HOH A 244      40.047  46.672  25.565  1.00  0.00           H  
+HETATM  733  O   HOH A 245       8.226   3.152   7.200  1.00  0.00           O  
+HETATM  734  H1  HOH A 245       9.004   2.595   7.202  1.00  0.00           H  
+HETATM  735  H2  HOH A 245       8.503   3.953   6.760  1.00  0.00           H  
+HETATM  736  O   HOH A 246      16.814  36.361  43.840  1.00  0.00           O  
+HETATM  737  H1  HOH A 246      17.170  35.478  43.742  1.00  0.00           H  
+HETATM  738  H2  HOH A 246      17.411  36.796  44.446  1.00  0.00           H  
+HETATM  739  O   HOH A 247      12.467  39.184  43.949  1.00  0.00           O  
+HETATM  740  H1  HOH A 247      11.670  39.482  43.510  1.00  0.00           H  
+HETATM  741  H2  HOH A 247      13.172  39.673  43.529  1.00  0.00           H  
+HETATM  742  O   HOH A 248      45.796  46.573   8.069  1.00  0.00           O  
+HETATM  743  H1  HOH A 248      46.209  46.854   7.252  1.00  0.00           H  
+HETATM  744  H2  HOH A 248      45.911  45.625   8.084  1.00  0.00           H  
+HETATM  745  O   HOH A 249      31.636  17.425   3.673  1.00  0.00           O  
+HETATM  746  H1  HOH A 249      32.420  16.883   3.761  1.00  0.00           H  
+HETATM  747  H2  HOH A 249      30.973  16.836   3.318  1.00  0.00           H  
+HETATM  748  O   HOH A 250      33.046   2.496  20.363  1.00  0.00           O  
+HETATM  749  H1  HOH A 250      33.609   2.155  19.668  1.00  0.00           H  
+HETATM  750  H2  HOH A 250      32.305   1.894  20.391  1.00  0.00           H  
+HETATM  751  O   HOH A 251      22.488  47.553  16.015  1.00  0.00           O  
+HETATM  752  H1  HOH A 251      22.762  47.379  15.114  1.00  0.00           H  
+HETATM  753  H2  HOH A 251      21.591  47.230  16.061  1.00  0.00           H  
+HETATM  754  O   HOH A 252      32.223  48.328  19.335  1.00  0.00           O  
+HETATM  755  H1  HOH A 252      32.516  49.240  19.324  1.00  0.00           H  
+HETATM  756  H2  HOH A 252      32.680  47.937  20.078  1.00  0.00           H  
+HETATM  757  O   HOH A 253      39.221  15.712  12.464  1.00  0.00           O  
+HETATM  758  H1  HOH A 253      39.487  16.070  11.617  1.00  0.00           H  
+HETATM  759  H2  HOH A 253      39.252  14.764  12.346  1.00  0.00           H  
+HETATM  760  O   HOH A 254      49.371  12.566  25.498  1.00  0.00           O  
+HETATM  761  H1  HOH A 254      50.000  13.280  25.603  1.00  0.00           H  
+HETATM  762  H2  HOH A 254      48.585  12.984  25.152  1.00  0.00           H  
+HETATM  763  O   HOH A 255      45.767  20.725   4.049  1.00  0.00           O  
+HETATM  764  H1  HOH A 255      45.899  21.661   4.201  1.00  0.00           H  
+HETATM  765  H2  HOH A 255      46.636  20.340   4.144  1.00  0.00           H  
+HETATM  766  O   HOH A 256       8.350  30.570  35.016  1.00  0.00           O  
+HETATM  767  H1  HOH A 256       8.545  31.304  35.600  1.00  0.00           H  
+HETATM  768  H2  HOH A 256       7.448  30.331  35.223  1.00  0.00           H  
+HETATM  769  O   HOH A 257       6.668   2.583  17.425  1.00  0.00           O  
+HETATM  770  H1  HOH A 257       6.375   3.493  17.478  1.00  0.00           H  
+HETATM  771  H2  HOH A 257       5.862   2.069  17.439  1.00  0.00           H  
+HETATM  772  O   HOH A 258       2.896  25.375  36.149  1.00  0.00           O  
+HETATM  773  H1  HOH A 258       3.799  25.483  35.851  1.00  0.00           H  
+HETATM  774  H2  HOH A 258       2.533  24.701  35.577  1.00  0.00           H  
+HETATM  775  O   HOH A 259      37.926  46.308  28.242  1.00  0.00           O  
+HETATM  776  H1  HOH A 259      37.760  47.226  28.025  1.00  0.00           H  
+HETATM  777  H2  HOH A 259      38.650  46.334  28.865  1.00  0.00           H  
+HETATM  778  O   HOH A 260       6.359  32.728  46.267  1.00  0.00           O  
+HETATM  779  H1  HOH A 260       7.261  32.587  46.555  1.00  0.00           H  
+HETATM  780  H2  HOH A 260       6.250  33.677  46.273  1.00  0.00           H  
+HETATM  781  O   HOH A 261      35.511  30.025  15.336  1.00  0.00           O  
+HETATM  782  H1  HOH A 261      34.644  29.644  15.479  1.00  0.00           H  
+HETATM  783  H2  HOH A 261      36.080  29.569  15.953  1.00  0.00           H  
+HETATM  784  O   HOH A 262      10.205  33.369  33.228  1.00  0.00           O  
+HETATM  785  H1  HOH A 262      10.445  32.547  32.800  1.00  0.00           H  
+HETATM  786  H2  HOH A 262      10.930  33.961  33.037  1.00  0.00           H  
+HETATM  787  O   HOH A 263      13.272  34.118   7.111  1.00  0.00           O  
+HETATM  788  H1  HOH A 263      12.599  34.034   7.788  1.00  0.00           H  
+HETATM  789  H2  HOH A 263      14.060  33.752   7.508  1.00  0.00           H  
+HETATM  790  O   HOH A 264      20.925   4.120  41.968  1.00  0.00           O  
+HETATM  791  H1  HOH A 264      20.815   4.206  41.021  1.00  0.00           H  
+HETATM  792  H2  HOH A 264      21.408   4.902  42.228  1.00  0.00           H  
+HETATM  793  O   HOH A 265      15.922  44.150  37.173  1.00  0.00           O  
+HETATM  794  H1  HOH A 265      15.469  44.775  36.607  1.00  0.00           H  
+HETATM  795  H2  HOH A 265      16.570  43.736  36.606  1.00  0.00           H  
+HETATM  796  O   HOH A 266      12.918  24.815  25.567  1.00  0.00           O  
+HETATM  797  H1  HOH A 266      12.389  24.170  25.098  1.00  0.00           H  
+HETATM  798  H2  HOH A 266      12.965  25.565  24.976  1.00  0.00           H  
+HETATM  799  O   HOH A 267      43.154   0.800  18.471  1.00  0.00           O  
+HETATM  800  H1  HOH A 267      43.152   1.716  18.193  1.00  0.00           H  
+HETATM  801  H2  HOH A 267      43.517   0.816  19.354  1.00  0.00           H  
+HETATM  802  O   HOH A 268      12.343   6.684  49.427  1.00  0.00           O  
+HETATM  803  H1  HOH A 268      12.251   7.448  49.997  1.00  0.00           H  
+HETATM  804  H2  HOH A 268      11.742   6.037  49.790  1.00  0.00           H  
+HETATM  805  O   HOH A 269      27.065   7.953  36.916  1.00  0.00           O  
+HETATM  806  H1  HOH A 269      27.819   8.452  36.600  1.00  0.00           H  
+HETATM  807  H2  HOH A 269      26.959   7.248  36.281  1.00  0.00           H  
+HETATM  808  O   HOH A 270      46.680   5.017   2.258  1.00  0.00           O  
+HETATM  809  H1  HOH A 270      45.904   4.541   2.553  1.00  0.00           H  
+HETATM  810  H2  HOH A 270      47.336   4.852   2.933  1.00  0.00           H  
+HETATM  811  O   HOH A 271      37.122  27.106  20.471  1.00  0.00           O  
+HETATM  812  H1  HOH A 271      37.820  27.598  20.904  1.00  0.00           H  
+HETATM  813  H2  HOH A 271      36.341  27.644  20.586  1.00  0.00           H  
+HETATM  814  O   HOH A 272      36.262  32.606  23.681  1.00  0.00           O  
+HETATM  815  H1  HOH A 272      36.864  32.173  24.287  1.00  0.00           H  
+HETATM  816  H2  HOH A 272      36.525  33.524  23.695  1.00  0.00           H  
+HETATM  817  O   HOH A 273      37.707  39.043  17.556  1.00  0.00           O  
+HETATM  818  H1  HOH A 273      36.884  39.436  17.264  1.00  0.00           H  
+HETATM  819  H2  HOH A 273      37.864  39.425  18.418  1.00  0.00           H  
+HETATM  820  O   HOH A 274      34.521  24.436  22.560  1.00  0.00           O  
+HETATM  821  H1  HOH A 274      34.768  24.142  23.437  1.00  0.00           H  
+HETATM  822  H2  HOH A 274      33.595  24.214  22.483  1.00  0.00           H  
+HETATM  823  O   HOH A 275      20.063  26.056  41.881  1.00  0.00           O  
+HETATM  824  H1  HOH A 275      19.214  26.157  42.312  1.00  0.00           H  
+HETATM  825  H2  HOH A 275      20.161  25.114  41.757  1.00  0.00           H  
+HETATM  826  O   HOH A 276      35.555  44.832  23.361  1.00  0.00           O  
+HETATM  827  H1  HOH A 276      36.257  44.557  23.951  1.00  0.00           H  
+HETATM  828  H2  HOH A 276      35.153  45.581  23.796  1.00  0.00           H  
+HETATM  829  O   HOH A 277      14.997  34.758  23.151  1.00  0.00           O  
+HETATM  830  H1  HOH A 277      15.427  35.497  23.581  1.00  0.00           H  
+HETATM  831  H2  HOH A 277      14.504  34.327  23.846  1.00  0.00           H  
+HETATM  832  O   HOH A 278      48.101  18.597  19.776  1.00  0.00           O  
+HETATM  833  H1  HOH A 278      48.797  18.693  19.126  1.00  0.00           H  
+HETATM  834  H2  HOH A 278      47.373  18.208  19.294  1.00  0.00           H  
+HETATM  835  O   HOH A 279      17.625   0.722  19.204  1.00  0.00           O  
+HETATM  836  H1  HOH A 279      17.554   0.371  18.316  1.00  0.00           H  
+HETATM  837  H2  HOH A 279      18.511   1.074  19.255  1.00  0.00           H  
+HETATM  838  O   HOH A 280      16.838  33.485  23.198  1.00  0.00           O  
+HETATM  839  H1  HOH A 280      16.770  33.038  24.042  1.00  0.00           H  
+HETATM  840  H2  HOH A 280      17.775  33.612  23.066  1.00  0.00           H  
+HETATM  841  O   HOH A 281      44.653  15.947  48.499  1.00  0.00           O  
+HETATM  842  H1  HOH A 281      43.917  15.694  47.941  1.00  0.00           H  
+HETATM  843  H2  HOH A 281      44.955  16.778  48.137  1.00  0.00           H  
+HETATM  844  O   HOH A 282       7.923  37.987   9.095  1.00  0.00           O  
+HETATM  845  H1  HOH A 282       8.552  38.090   9.809  1.00  0.00           H  
+HETATM  846  H2  HOH A 282       7.427  38.804   9.091  1.00  0.00           H  
+HETATM  847  O   HOH A 283       8.880  26.008  25.241  1.00  0.00           O  
+HETATM  848  H1  HOH A 283       9.802  25.754  25.197  1.00  0.00           H  
+HETATM  849  H2  HOH A 283       8.467  25.325  25.766  1.00  0.00           H  
+HETATM  850  O   HOH A 284      42.802  36.005  10.941  1.00  0.00           O  
+HETATM  851  H1  HOH A 284      42.859  35.282  10.316  1.00  0.00           H  
+HETATM  852  H2  HOH A 284      43.044  36.779  10.436  1.00  0.00           H  
+HETATM  853  O   HOH A 285      26.675  11.161  24.738  1.00  0.00           O  
+HETATM  854  H1  HOH A 285      26.446  10.835  23.868  1.00  0.00           H  
+HETATM  855  H2  HOH A 285      26.403  12.077  24.732  1.00  0.00           H  
+HETATM  856  O   HOH A 286      39.857  27.830  43.979  1.00  0.00           O  
+HETATM  857  H1  HOH A 286      39.866  28.770  44.163  1.00  0.00           H  
+HETATM  858  H2  HOH A 286      39.871  27.415  44.839  1.00  0.00           H  
+HETATM  859  O   HOH A 287      23.107   4.344   0.966  1.00  0.00           O  
+HETATM  860  H1  HOH A 287      23.301   4.267   0.031  1.00  0.00           H  
+HETATM  861  H2  HOH A 287      22.250   4.765   1.000  1.00  0.00           H  
+HETATM  862  O   HOH A 288      23.338  29.767  20.894  1.00  0.00           O  
+HETATM  863  H1  HOH A 288      22.870  29.664  20.065  1.00  0.00           H  
+HETATM  864  H2  HOH A 288      23.403  28.881  21.246  1.00  0.00           H  
+HETATM  865  O   HOH A 289      15.541  36.576  15.661  1.00  0.00           O  
+HETATM  866  H1  HOH A 289      16.305  36.097  15.984  1.00  0.00           H  
+HETATM  867  H2  HOH A 289      14.875  35.905  15.527  1.00  0.00           H  
+HETATM  868  O   HOH A 290      42.254  28.010  22.939  1.00  0.00           O  
+HETATM  869  H1  HOH A 290      42.306  28.755  23.537  1.00  0.00           H  
+HETATM  870  H2  HOH A 290      41.938  27.288  23.479  1.00  0.00           H  
+HETATM  871  O   HOH A 291       5.107  32.066  36.400  1.00  0.00           O  
+HETATM  872  H1  HOH A 291       5.855  31.833  36.951  1.00  0.00           H  
+HETATM  873  H2  HOH A 291       5.426  32.779  35.849  1.00  0.00           H  
+HETATM  874  O   HOH A 292      20.963  48.896  12.843  1.00  0.00           O  
+HETATM  875  H1  HOH A 292      21.717  49.111  12.294  1.00  0.00           H  
+HETATM  876  H2  HOH A 292      20.727  48.005  12.592  1.00  0.00           H  
+HETATM  877  O   HOH A 293      27.815  41.307  15.592  1.00  0.00           O  
+HETATM  878  H1  HOH A 293      27.201  41.776  16.157  1.00  0.00           H  
+HETATM  879  H2  HOH A 293      27.864  40.429  15.964  1.00  0.00           H  
+HETATM  880  O   HOH A 294      14.876  29.051  20.106  1.00  0.00           O  
+HETATM  881  H1  HOH A 294      15.691  28.559  20.206  1.00  0.00           H  
+HETATM  882  H2  HOH A 294      14.245  28.410  19.784  1.00  0.00           H  
+HETATM  883  O   HOH A 295      24.779  16.551  40.490  1.00  0.00           O  
+HETATM  884  H1  HOH A 295      24.797  17.183  41.208  1.00  0.00           H  
+HETATM  885  H2  HOH A 295      24.315  16.999  39.785  1.00  0.00           H  
+HETATM  886  O   HOH A 296       0.003  18.378  44.475  1.00  0.00           O  
+HETATM  887  H1  HOH A 296       0.187  17.473  44.729  1.00  0.00           H  
+HETATM  888  H2  HOH A 296       0.838  18.713  44.153  1.00  0.00           H  
+HETATM  889  O   HOH A 297      41.377   5.565   5.476  1.00  0.00           O  
+HETATM  890  H1  HOH A 297      40.764   5.148   6.082  1.00  0.00           H  
+HETATM  891  H2  HOH A 297      42.239   5.397   5.852  1.00  0.00           H  
+HETATM  892  O   HOH A 298      46.676  27.229  12.482  1.00  0.00           O  
+HETATM  893  H1  HOH A 298      47.275  27.770  11.968  1.00  0.00           H  
+HETATM  894  H2  HOH A 298      46.621  26.405  12.001  1.00  0.00           H  
+HETATM  895  O   HOH A 299      22.453   6.482  20.946  1.00  0.00           O  
+HETATM  896  H1  HOH A 299      21.630   6.075  21.220  1.00  0.00           H  
+HETATM  897  H2  HOH A 299      23.112   6.111  21.530  1.00  0.00           H  
+HETATM  898  O   HOH A 300      47.543  29.422  31.288  1.00  0.00           O  
+HETATM  899  H1  HOH A 300      48.152  30.139  31.465  1.00  0.00           H  
+HETATM  900  H2  HOH A 300      47.965  28.649  31.658  1.00  0.00           H  
+HETATM  901  O   HOH A 301      46.131  44.163  34.654  1.00  0.00           O  
+HETATM  902  H1  HOH A 301      45.851  44.257  35.565  1.00  0.00           H  
+HETATM  903  H2  HOH A 301      46.638  44.952  34.475  1.00  0.00           H  
+HETATM  904  O   HOH A 302      31.240  14.669  36.268  1.00  0.00           O  
+HETATM  905  H1  HOH A 302      30.617  15.332  36.566  1.00  0.00           H  
+HETATM  906  H2  HOH A 302      31.219  13.996  36.945  1.00  0.00           H  
+HETATM  907  O   HOH A 303      17.337  43.568  44.546  1.00  0.00           O  
+HETATM  908  H1  HOH A 303      18.060  42.942  44.603  1.00  0.00           H  
+HETATM  909  H2  HOH A 303      17.046  43.682  45.449  1.00  0.00           H  
+HETATM  910  O   HOH A 304      48.897   2.300  47.328  1.00  0.00           O  
+HETATM  911  H1  HOH A 304      49.533   2.465  48.024  1.00  0.00           H  
+HETATM  912  H2  HOH A 304      49.415   1.946  46.607  1.00  0.00           H  
+HETATM  913  O   HOH A 305      30.520   9.930  12.039  1.00  0.00           O  
+HETATM  914  H1  HOH A 305      31.203   9.789  11.383  1.00  0.00           H  
+HETATM  915  H2  HOH A 305      29.846   9.286  11.829  1.00  0.00           H  
+HETATM  916  O   HOH A 306      22.699  42.527  44.985  1.00  0.00           O  
+HETATM  917  H1  HOH A 306      22.988  42.219  45.844  1.00  0.00           H  
+HETATM  918  H2  HOH A 306      22.431  41.736  44.522  1.00  0.00           H  
+HETATM  919  O   HOH A 307      48.081  32.348  35.129  1.00  0.00           O  
+HETATM  920  H1  HOH A 307      48.933  32.364  34.693  1.00  0.00           H  
+HETATM  921  H2  HOH A 307      48.016  31.470  35.500  1.00  0.00           H  
+HETATM  922  O   HOH A 308      28.611   1.440  27.509  1.00  0.00           O  
+HETATM  923  H1  HOH A 308      27.986   1.903  28.066  1.00  0.00           H  
+HETATM  924  H2  HOH A 308      28.571   0.532  27.803  1.00  0.00           H  
+HETATM  925  O   HOH A 309       7.546  45.010  37.108  1.00  0.00           O  
+HETATM  926  H1  HOH A 309       8.107  45.412  36.445  1.00  0.00           H  
+HETATM  927  H2  HOH A 309       7.467  44.097  36.838  1.00  0.00           H  
+HETATM  928  O   HOH A 310      19.541  32.042  32.548  1.00  0.00           O  
+HETATM  929  H1  HOH A 310      19.074  31.322  32.973  1.00  0.00           H  
+HETATM  930  H2  HOH A 310      19.128  32.833  32.890  1.00  0.00           H  
+HETATM  931  O   HOH A 311      39.619  31.836  24.409  1.00  0.00           O  
+HETATM  932  H1  HOH A 311      39.333  30.997  24.768  1.00  0.00           H  
+HETATM  933  H2  HOH A 311      39.120  32.490  24.895  1.00  0.00           H  
+HETATM  934  O   HOH A 312      38.255  11.232  33.445  1.00  0.00           O  
+HETATM  935  H1  HOH A 312      38.356  11.831  34.185  1.00  0.00           H  
+HETATM  936  H2  HOH A 312      38.732  11.649  32.730  1.00  0.00           H  
+HETATM  937  O   HOH A 313      10.471  27.401  48.183  1.00  0.00           O  
+HETATM  938  H1  HOH A 313      10.850  26.524  48.112  1.00  0.00           H  
+HETATM  939  H2  HOH A 313       9.535  27.271  48.045  1.00  0.00           H  
+HETATM  940  O   HOH A 314       7.668  41.618  41.125  1.00  0.00           O  
+HETATM  941  H1  HOH A 314       7.291  41.870  41.968  1.00  0.00           H  
+HETATM  942  H2  HOH A 314       7.838  40.681  41.206  1.00  0.00           H  
+HETATM  943  O   HOH A 315      42.701  25.751  36.547  1.00  0.00           O  
+HETATM  944  H1  HOH A 315      42.936  24.824  36.503  1.00  0.00           H  
+HETATM  945  H2  HOH A 315      41.826  25.760  36.932  1.00  0.00           H  
+HETATM  946  O   HOH A 316      39.267   2.564   8.046  1.00  0.00           O  
+HETATM  947  H1  HOH A 316      38.819   1.811   7.659  1.00  0.00           H  
+HETATM  948  H2  HOH A 316      39.026   3.301   7.489  1.00  0.00           H  
+HETATM  949  O   HOH A 317       5.389  22.208  32.072  1.00  0.00           O  
+HETATM  950  H1  HOH A 317       5.311  22.998  32.607  1.00  0.00           H  
+HETATM  951  H2  HOH A 317       5.177  21.492  32.668  1.00  0.00           H  
+HETATM  952  O   HOH A 318      36.651  16.083  36.303  1.00  0.00           O  
+HETATM  953  H1  HOH A 318      36.469  15.227  36.691  1.00  0.00           H  
+HETATM  954  H2  HOH A 318      36.976  16.612  37.029  1.00  0.00           H  
+HETATM  955  O   HOH A 319       7.897  33.772   1.751  1.00  0.00           O  
+HETATM  956  H1  HOH A 319       7.870  34.616   2.202  1.00  0.00           H  
+HETATM  957  H2  HOH A 319       7.074  33.347   1.982  1.00  0.00           H  
+HETATM  958  O   HOH A 320      36.946   9.379   7.835  1.00  0.00           O  
+HETATM  959  H1  HOH A 320      36.169   9.606   8.345  1.00  0.00           H  
+HETATM  960  H2  HOH A 320      36.799   8.476   7.559  1.00  0.00           H  
+HETATM  961  O   HOH A 321       2.986  46.459  24.133  1.00  0.00           O  
+HETATM  962  H1  HOH A 321       2.777  45.746  24.737  1.00  0.00           H  
+HETATM  963  H2  HOH A 321       3.838  46.779  24.422  1.00  0.00           H  
+HETATM  964  O   HOH A 322      39.305   7.930  48.041  1.00  0.00           O  
+HETATM  965  H1  HOH A 322      38.557   8.203  47.510  1.00  0.00           H  
+HETATM  966  H2  HOH A 322      39.083   7.050  48.338  1.00  0.00           H  
+HETATM  967  O   HOH A 323      42.354   7.751   4.170  1.00  0.00           O  
+HETATM  968  H1  HOH A 323      43.214   8.172   4.164  1.00  0.00           H  
+HETATM  969  H2  HOH A 323      42.354   7.190   3.397  1.00  0.00           H  
+HETATM  970  O   HOH A 324      26.287  43.225   6.433  1.00  0.00           O  
+HETATM  971  H1  HOH A 324      27.095  43.415   6.910  1.00  0.00           H  
+HETATM  972  H2  HOH A 324      26.560  42.665   5.708  1.00  0.00           H  
+HETATM  973  O   HOH A 325      15.328  47.074  31.602  1.00  0.00           O  
+HETATM  974  H1  HOH A 325      15.541  47.955  31.295  1.00  0.00           H  
+HETATM  975  H2  HOH A 325      15.630  46.495  30.905  1.00  0.00           H  
+HETATM  976  O   HOH A 326      24.931   2.659  47.471  1.00  0.00           O  
+HETATM  977  H1  HOH A 326      24.364   3.280  47.927  1.00  0.00           H  
+HETATM  978  H2  HOH A 326      24.340   1.977  47.157  1.00  0.00           H  
+HETATM  979  O   HOH A 327      10.336  15.342   3.498  1.00  0.00           O  
+HETATM  980  H1  HOH A 327      11.191  15.741   3.338  1.00  0.00           H  
+HETATM  981  H2  HOH A 327      10.245  14.681   2.814  1.00  0.00           H  
+HETATM  982  O   HOH A 328      11.882  45.498   6.294  1.00  0.00           O  
+HETATM  983  H1  HOH A 328      11.310  46.266   6.298  1.00  0.00           H  
+HETATM  984  H2  HOH A 328      11.702  45.059   7.123  1.00  0.00           H  
+HETATM  985  O   HOH A 329      29.713  10.436  42.632  1.00  0.00           O  
+HETATM  986  H1  HOH A 329      30.480  10.321  42.070  1.00  0.00           H  
+HETATM  987  H2  HOH A 329      29.208  11.131  42.212  1.00  0.00           H  
+HETATM  988  O   HOH A 330      27.176   9.045  22.066  1.00  0.00           O  
+HETATM  989  H1  HOH A 330      27.934   8.653  22.500  1.00  0.00           H  
+HETATM  990  H2  HOH A 330      27.545   9.547  21.342  1.00  0.00           H  
+HETATM  991  O   HOH A 331      25.076  28.528  16.864  1.00  0.00           O  
+HETATM  992  H1  HOH A 331      24.589  28.282  17.650  1.00  0.00           H  
+HETATM  993  H2  HOH A 331      24.445  29.006  16.328  1.00  0.00           H  
+HETATM  994  O   HOH A 332      22.907  31.426  46.201  1.00  0.00           O  
+HETATM  995  H1  HOH A 332      23.691  31.366  45.655  1.00  0.00           H  
+HETATM  996  H2  HOH A 332      23.146  32.032  46.901  1.00  0.00           H  
+HETATM  997  O   HOH A 333      35.961  46.003  29.228  1.00  0.00           O  
+HETATM  998  H1  HOH A 333      35.362  46.690  29.523  1.00  0.00           H  
+HETATM  999  H2  HOH A 333      36.118  45.470  30.004  1.00  0.00           H  
+HETATM 1000  O   HOH A 334      38.379   7.679   4.789  1.00  0.00           O  
+HETATM 1001  H1  HOH A 334      38.771   6.809   4.870  1.00  0.00           H  
+HETATM 1002  H2  HOH A 334      39.124   8.277   4.759  1.00  0.00           H  
+HETATM 1003  O   HOH A 335       8.890  35.182  23.922  1.00  0.00           O  
+HETATM 1004  H1  HOH A 335       8.913  35.691  23.112  1.00  0.00           H  
+HETATM 1005  H2  HOH A 335       8.900  34.271  23.635  1.00  0.00           H  
+HETATM 1006  O   HOH A 336      11.795   5.979  45.336  1.00  0.00           O  
+HETATM 1007  H1  HOH A 336      10.852   5.817  45.338  1.00  0.00           H  
+HETATM 1008  H2  HOH A 336      12.189   5.114  45.237  1.00  0.00           H  
+HETATM 1009  O   HOH A 337      35.623  28.253  10.213  1.00  0.00           O  
+HETATM 1010  H1  HOH A 337      36.228  27.527  10.053  1.00  0.00           H  
+HETATM 1011  H2  HOH A 337      35.913  28.630  11.041  1.00  0.00           H  
+HETATM 1012  O   HOH A 338      41.832  19.551  14.998  1.00  0.00           O  
+HETATM 1013  H1  HOH A 338      41.067  19.135  15.395  1.00  0.00           H  
+HETATM 1014  H2  HOH A 338      42.130  18.928  14.337  1.00  0.00           H  
+HETATM 1015  O   HOH A 339      45.521  18.542  42.449  1.00  0.00           O  
+HETATM 1016  H1  HOH A 339      45.232  19.116  41.739  1.00  0.00           H  
+HETATM 1017  H2  HOH A 339      46.454  18.726  42.543  1.00  0.00           H  
+HETATM 1018  O   HOH A 340      22.741  27.510  49.197  1.00  0.00           O  
+HETATM 1019  H1  HOH A 340      22.427  27.643  48.303  1.00  0.00           H  
+HETATM 1020  H2  HOH A 340      23.658  27.779  49.174  1.00  0.00           H  
+HETATM 1021  O   HOH A 341      20.249  43.463  45.461  1.00  0.00           O  
+HETATM 1022  H1  HOH A 341      20.704  44.025  44.833  1.00  0.00           H  
+HETATM 1023  H2  HOH A 341      20.368  42.577  45.122  1.00  0.00           H  
+HETATM 1024  O   HOH A 342      21.419  10.306  21.366  1.00  0.00           O  
+HETATM 1025  H1  HOH A 342      20.739  10.729  20.840  1.00  0.00           H  
+HETATM 1026  H2  HOH A 342      22.137  10.154  20.755  1.00  0.00           H  
+HETATM 1027  O   HOH A 343       2.402  15.944  30.409  1.00  0.00           O  
+HETATM 1028  H1  HOH A 343       1.648  16.316  30.866  1.00  0.00           H  
+HETATM 1029  H2  HOH A 343       2.825  16.692  29.991  1.00  0.00           H  
+HETATM 1030  O   HOH A 344      37.478  36.340  44.707  1.00  0.00           O  
+HETATM 1031  H1  HOH A 344      38.011  36.060  43.962  1.00  0.00           H  
+HETATM 1032  H2  HOH A 344      37.832  35.858  45.452  1.00  0.00           H  
+HETATM 1033  O   HOH A 345      35.994  31.792  34.554  1.00  0.00           O  
+HETATM 1034  H1  HOH A 345      35.800  31.226  33.807  1.00  0.00           H  
+HETATM 1035  H2  HOH A 345      35.460  31.443  35.266  1.00  0.00           H  
+HETATM 1036  O   HOH A 346      42.950  29.794  20.490  1.00  0.00           O  
+HETATM 1037  H1  HOH A 346      42.024  29.557  20.444  1.00  0.00           H  
+HETATM 1038  H2  HOH A 346      43.036  30.277  21.310  1.00  0.00           H  
+HETATM 1039  O   HOH A 347      44.292  36.026  25.722  1.00  0.00           O  
+HETATM 1040  H1  HOH A 347      44.261  35.997  26.678  1.00  0.00           H  
+HETATM 1041  H2  HOH A 347      43.482  35.603  25.441  1.00  0.00           H  
+HETATM 1042  O   HOH A 348      12.208  10.992   7.252  1.00  0.00           O  
+HETATM 1043  H1  HOH A 348      11.422  11.003   6.706  1.00  0.00           H  
+HETATM 1044  H2  HOH A 348      12.728  11.731   6.942  1.00  0.00           H  
+HETATM 1045  O   HOH A 349       3.273  38.819   4.165  1.00  0.00           O  
+HETATM 1046  H1  HOH A 349       4.078  38.415   4.490  1.00  0.00           H  
+HETATM 1047  H2  HOH A 349       2.904  38.175   3.564  1.00  0.00           H  
+HETATM 1048  O   HOH A 350      15.404  31.284   4.728  1.00  0.00           O  
+HETATM 1049  H1  HOH A 350      15.117  30.370   4.726  1.00  0.00           H  
+HETATM 1050  H2  HOH A 350      15.729  31.437   3.843  1.00  0.00           H  
+HETATM 1051  O   HOH A 351      46.521  46.144  40.751  1.00  0.00           O  
+HETATM 1052  H1  HOH A 351      47.311  46.524  41.136  1.00  0.00           H  
+HETATM 1053  H2  HOH A 351      45.801  46.629  41.149  1.00  0.00           H  
+HETATM 1054  O   HOH A 352      30.604  13.371  39.391  1.00  0.00           O  
+HETATM 1055  H1  HOH A 352      30.389  13.566  40.303  1.00  0.00           H  
+HETATM 1056  H2  HOH A 352      30.439  12.434  39.298  1.00  0.00           H  
+HETATM 1057  O   HOH A 353      31.239  28.586  45.468  1.00  0.00           O  
+HETATM 1058  H1  HOH A 353      30.348  28.410  45.769  1.00  0.00           H  
+HETATM 1059  H2  HOH A 353      31.413  29.485  45.741  1.00  0.00           H  
+HETATM 1060  O   HOH A 354      42.029  44.888  14.794  1.00  0.00           O  
+HETATM 1061  H1  HOH A 354      42.047  45.419  15.590  1.00  0.00           H  
+HETATM 1062  H2  HOH A 354      41.525  44.113  15.031  1.00  0.00           H  
+HETATM 1063  O   HOH A 355      27.127  40.644  45.232  1.00  0.00           O  
+HETATM 1064  H1  HOH A 355      26.422  40.188  45.693  1.00  0.00           H  
+HETATM 1065  H2  HOH A 355      26.961  40.471  44.307  1.00  0.00           H  
+HETATM 1066  O   HOH A 356      19.759  20.208  44.779  1.00  0.00           O  
+HETATM 1067  H1  HOH A 356      19.731  20.923  44.143  1.00  0.00           H  
+HETATM 1068  H2  HOH A 356      20.403  19.597  44.428  1.00  0.00           H  
+HETATM 1069  O   HOH A 357      14.098   7.092  18.711  1.00  0.00           O  
+HETATM 1070  H1  HOH A 357      13.617   7.837  18.350  1.00  0.00           H  
+HETATM 1071  H2  HOH A 357      14.857   6.995  18.139  1.00  0.00           H  
+HETATM 1072  O   HOH A 358       1.016  22.030   0.789  1.00  0.00           O  
+HETATM 1073  H1  HOH A 358       0.338  21.772   1.413  1.00  0.00           H  
+HETATM 1074  H2  HOH A 358       1.832  21.719   1.177  1.00  0.00           H  
+HETATM 1075  O   HOH A 359      16.962  16.946  41.876  1.00  0.00           O  
+HETATM 1076  H1  HOH A 359      16.812  17.346  42.732  1.00  0.00           H  
+HETATM 1077  H2  HOH A 359      16.349  17.389  41.292  1.00  0.00           H  
+HETATM 1078  O   HOH A 360      34.392   3.346  15.906  1.00  0.00           O  
+HETATM 1079  H1  HOH A 360      34.613   2.923  15.076  1.00  0.00           H  
+HETATM 1080  H2  HOH A 360      33.455   3.522  15.846  1.00  0.00           H  
+HETATM 1081  O   HOH A 361      29.713  22.219  28.174  1.00  0.00           O  
+HETATM 1082  H1  HOH A 361      29.819  22.368  29.113  1.00  0.00           H  
+HETATM 1083  H2  HOH A 361      30.591  22.005  27.863  1.00  0.00           H  
+HETATM 1084  O   HOH A 362      42.481  26.216  41.839  1.00  0.00           O  
+HETATM 1085  H1  HOH A 362      42.528  25.539  41.165  1.00  0.00           H  
+HETATM 1086  H2  HOH A 362      43.240  26.772  41.676  1.00  0.00           H  
+HETATM 1087  O   HOH A 363      16.391   1.161   7.720  1.00  0.00           O  
+HETATM 1088  H1  HOH A 363      15.724   1.314   8.389  1.00  0.00           H  
+HETATM 1089  H2  HOH A 363      16.939   0.465   8.079  1.00  0.00           H  
+HETATM 1090  O   HOH A 364      35.272  18.709  41.500  1.00  0.00           O  
+HETATM 1091  H1  HOH A 364      35.281  18.210  40.684  1.00  0.00           H  
+HETATM 1092  H2  HOH A 364      34.377  19.036  41.574  1.00  0.00           H  
+HETATM 1093  O   HOH A 365      11.281  40.011   4.937  1.00  0.00           O  
+HETATM 1094  H1  HOH A 365      10.423  39.736   4.614  1.00  0.00           H  
+HETATM 1095  H2  HOH A 365      11.628  40.577   4.250  1.00  0.00           H  
+HETATM 1096  O   HOH A 366      15.862   7.036  27.479  1.00  0.00           O  
+HETATM 1097  H1  HOH A 366      14.918   6.887  27.544  1.00  0.00           H  
+HETATM 1098  H2  HOH A 366      16.162   7.085  28.385  1.00  0.00           H  
+HETATM 1099  O   HOH A 367      21.156  20.898  41.708  1.00  0.00           O  
+HETATM 1100  H1  HOH A 367      21.508  20.296  41.052  1.00  0.00           H  
+HETATM 1101  H2  HOH A 367      20.400  20.443  42.072  1.00  0.00           H  
+HETATM 1102  O   HOH A 368       6.694  26.775  28.485  1.00  0.00           O  
+HETATM 1103  H1  HOH A 368       6.082  27.073  29.158  1.00  0.00           H  
+HETATM 1104  H2  HOH A 368       7.001  25.926  28.796  1.00  0.00           H  
+HETATM 1105  O   HOH A 369       8.511  12.050  33.311  1.00  0.00           O  
+HETATM 1106  H1  HOH A 369       8.534  12.478  32.455  1.00  0.00           H  
+HETATM 1107  H2  HOH A 369       9.255  11.450  33.301  1.00  0.00           H  
+HETATM 1108  O   HOH A 370      44.466  31.420  36.550  1.00  0.00           O  
+HETATM 1109  H1  HOH A 370      43.889  30.907  37.116  1.00  0.00           H  
+HETATM 1110  H2  HOH A 370      45.324  31.366  36.966  1.00  0.00           H  
+HETATM 1111  O   HOH A 371      32.242  43.774  17.655  1.00  0.00           O  
+HETATM 1112  H1  HOH A 371      32.602  44.493  17.135  1.00  0.00           H  
+HETATM 1113  H2  HOH A 371      31.994  44.176  18.485  1.00  0.00           H  
+HETATM 1114  O   HOH A 372       9.697   9.895  40.272  1.00  0.00           O  
+HETATM 1115  H1  HOH A 372      10.205  10.406  40.902  1.00  0.00           H  
+HETATM 1116  H2  HOH A 372       9.225   9.257  40.804  1.00  0.00           H  
+HETATM 1117  O   HOH A 373       3.047  40.160   6.152  1.00  0.00           O  
+HETATM 1118  H1  HOH A 373       2.366  39.717   6.658  1.00  0.00           H  
+HETATM 1119  H2  HOH A 373       3.864  39.924   6.588  1.00  0.00           H  
+HETATM 1120  O   HOH A 374      21.380  20.488  37.974  1.00  0.00           O  
+HETATM 1121  H1  HOH A 374      22.267  20.803  37.798  1.00  0.00           H  
+HETATM 1122  H2  HOH A 374      21.468  19.944  38.754  1.00  0.00           H  
+HETATM 1123  O   HOH A 375       5.568  19.556   6.381  1.00  0.00           O  
+HETATM 1124  H1  HOH A 375       5.392  19.131   5.541  1.00  0.00           H  
+HETATM 1125  H2  HOH A 375       4.864  19.259   6.954  1.00  0.00           H  
+HETATM 1126  O   HOH A 376      41.623   1.526  22.627  1.00  0.00           O  
+HETATM 1127  H1  HOH A 376      42.304   1.797  23.243  1.00  0.00           H  
+HETATM 1128  H2  HOH A 376      40.817   1.897  22.979  1.00  0.00           H  
+HETATM 1129  O   HOH A 377      47.604  10.840  41.987  1.00  0.00           O  
+HETATM 1130  H1  HOH A 377      47.962  10.232  41.340  1.00  0.00           H  
+HETATM 1131  H2  HOH A 377      46.656  10.764  41.891  1.00  0.00           H  
+HETATM 1132  O   HOH A 378      15.395  23.610  10.410  1.00  0.00           O  
+HETATM 1133  H1  HOH A 378      15.488  24.261   9.714  1.00  0.00           H  
+HETATM 1134  H2  HOH A 378      14.538  23.215  10.259  1.00  0.00           H  
+HETATM 1135  O   HOH A 379      26.709  10.386  48.674  1.00  0.00           O  
+HETATM 1136  H1  HOH A 379      25.822  10.643  48.422  1.00  0.00           H  
+HETATM 1137  H2  HOH A 379      26.614  10.021  49.552  1.00  0.00           H  
+HETATM 1138  O   HOH A 380      41.528  31.120  38.785  1.00  0.00           O  
+HETATM 1139  H1  HOH A 380      41.358  30.545  38.040  1.00  0.00           H  
+HETATM 1140  H2  HOH A 380      42.322  30.770  39.185  1.00  0.00           H  
+HETATM 1141  O   HOH A 381      34.781  14.154  47.936  1.00  0.00           O  
+HETATM 1142  H1  HOH A 381      35.675  14.493  47.895  1.00  0.00           H  
+HETATM 1143  H2  HOH A 381      34.397  14.578  48.701  1.00  0.00           H  
+HETATM 1144  O   HOH A 382      20.049   7.606  37.012  1.00  0.00           O  
+HETATM 1145  H1  HOH A 382      20.324   6.821  37.486  1.00  0.00           H  
+HETATM 1146  H2  HOH A 382      20.836   7.907  36.563  1.00  0.00           H  
+HETATM 1147  O   HOH A 383      39.898   5.803  22.446  1.00  0.00           O  
+HETATM 1148  H1  HOH A 383      39.939   5.138  21.759  1.00  0.00           H  
+HETATM 1149  H2  HOH A 383      40.032   6.632  21.989  1.00  0.00           H  
+HETATM 1150  O   HOH A 384      14.548   1.529  22.861  1.00  0.00           O  
+HETATM 1151  H1  HOH A 384      14.651   1.399  21.919  1.00  0.00           H  
+HETATM 1152  H2  HOH A 384      14.437   0.649  23.216  1.00  0.00           H  
+HETATM 1153  O   HOH A 385      32.834  27.195   6.141  1.00  0.00           O  
+HETATM 1154  H1  HOH A 385      32.026  27.244   6.652  1.00  0.00           H  
+HETATM 1155  H2  HOH A 385      32.542  27.100   5.236  1.00  0.00           H  
+HETATM 1156  O   HOH A 386      32.644  19.748  36.820  1.00  0.00           O  
+HETATM 1157  H1  HOH A 386      33.165  19.436  37.560  1.00  0.00           H  
+HETATM 1158  H2  HOH A 386      31.828  20.056  37.211  1.00  0.00           H  
+HETATM 1159  O   HOH A 387      45.633  27.292  35.369  1.00  0.00           O  
+HETATM 1160  H1  HOH A 387      46.415  27.271  35.921  1.00  0.00           H  
+HETATM 1161  H2  HOH A 387      45.023  27.861  35.835  1.00  0.00           H  
+HETATM 1162  O   HOH A 388      21.952  11.312  49.083  1.00  0.00           O  
+HETATM 1163  H1  HOH A 388      22.699  10.772  49.344  1.00  0.00           H  
+HETATM 1164  H2  HOH A 388      21.547  11.577  49.906  1.00  0.00           H  
+HETATM 1165  O   HOH A 389       7.951   8.438   6.246  1.00  0.00           O  
+HETATM 1166  H1  HOH A 389       8.426   9.064   6.793  1.00  0.00           H  
+HETATM 1167  H2  HOH A 389       7.028   8.631   6.404  1.00  0.00           H  
+HETATM 1168  O   HOH A 390       0.708  49.805   8.993  1.00  0.00           O  
+HETATM 1169  H1  HOH A 390       0.167  49.941   9.771  1.00  0.00           H  
+HETATM 1170  H2  HOH A 390       1.355  49.154   9.259  1.00  0.00           H  
+HETATM 1171  O   HOH A 391      43.692  17.357   6.955  1.00  0.00           O  
+HETATM 1172  H1  HOH A 391      43.360  16.785   7.647  1.00  0.00           H  
+HETATM 1173  H2  HOH A 391      43.359  18.225   7.178  1.00  0.00           H  
+HETATM 1174  O   HOH A 392       5.320   2.407  42.237  1.00  0.00           O  
+HETATM 1175  H1  HOH A 392       4.861   2.599  43.055  1.00  0.00           H  
+HETATM 1176  H2  HOH A 392       6.247   2.446  42.465  1.00  0.00           H  
+HETATM 1177  O   HOH A 393      34.082  11.187  12.480  1.00  0.00           O  
+HETATM 1178  H1  HOH A 393      33.747  11.783  13.150  1.00  0.00           H  
+HETATM 1179  H2  HOH A 393      33.892  10.313  12.817  1.00  0.00           H  
+HETATM 1180  O   HOH A 394      37.721   0.797  36.590  1.00  0.00           O  
+HETATM 1181  H1  HOH A 394      38.463   0.689  35.994  1.00  0.00           H  
+HETATM 1182  H2  HOH A 394      37.163   0.040  36.421  1.00  0.00           H  
+HETATM 1183  O   HOH A 395       4.154  43.336   3.063  1.00  0.00           O  
+HETATM 1184  H1  HOH A 395       4.059  42.673   2.379  1.00  0.00           H  
+HETATM 1185  H2  HOH A 395       3.577  44.047   2.792  1.00  0.00           H  
+HETATM 1186  O   HOH A 396      28.037  32.725  44.787  1.00  0.00           O  
+HETATM 1187  H1  HOH A 396      27.667  32.485  45.637  1.00  0.00           H  
+HETATM 1188  H2  HOH A 396      27.441  33.388  44.443  1.00  0.00           H  
+HETATM 1189  O   HOH A 397       4.134  33.571  41.198  1.00  0.00           O  
+HETATM 1190  H1  HOH A 397       3.951  33.884  42.084  1.00  0.00           H  
+HETATM 1191  H2  HOH A 397       3.273  33.432  40.808  1.00  0.00           H  
+HETATM 1192  O   HOH A 398       4.473  11.037   3.766  1.00  0.00           O  
+HETATM 1193  H1  HOH A 398       4.581  11.108   4.715  1.00  0.00           H  
+HETATM 1194  H2  HOH A 398       4.800  10.165   3.551  1.00  0.00           H  
+HETATM 1195  O   HOH A 399      26.641   9.590  14.746  1.00  0.00           O  
+HETATM 1196  H1  HOH A 399      26.826  10.246  15.418  1.00  0.00           H  
+HETATM 1197  H2  HOH A 399      25.811   9.198  15.013  1.00  0.00           H  
+HETATM 1198  O   HOH A 400      29.377   1.097  13.778  1.00  0.00           O  
+HETATM 1199  H1  HOH A 400      30.291   1.223  13.522  1.00  0.00           H  
+HETATM 1200  H2  HOH A 400      29.395   1.068  14.733  1.00  0.00           H  
+HETATM 1201  O   HOH A 401       0.865  28.865  21.101  1.00  0.00           O  
+HETATM 1202  H1  HOH A 401       1.157  28.618  20.223  1.00  0.00           H  
+HETATM 1203  H2  HOH A 401       0.008  28.452  21.196  1.00  0.00           H  
+HETATM 1204  O   HOH A 402      49.681  10.041   0.155  1.00  0.00           O  
+HETATM 1205  H1  HOH A 402      49.978  10.893   0.476  1.00  0.00           H  
+HETATM 1206  H2  HOH A 402      49.988   9.417   0.810  1.00  0.00           H  
+HETATM 1207  O   HOH A 403       7.167  18.402   7.399  1.00  0.00           O  
+HETATM 1208  H1  HOH A 403       7.746  17.874   6.848  1.00  0.00           H  
+HETATM 1209  H2  HOH A 403       6.713  17.767   7.950  1.00  0.00           H  
+HETATM 1210  O   HOH A 404      38.182  14.723  35.098  1.00  0.00           O  
+HETATM 1211  H1  HOH A 404      37.645  15.221  34.481  1.00  0.00           H  
+HETATM 1212  H2  HOH A 404      39.073  14.803  34.763  1.00  0.00           H  
+HETATM 1213  O   HOH A 405       6.049  23.764  30.633  1.00  0.00           O  
+HETATM 1214  H1  HOH A 405       6.459  23.545  29.796  1.00  0.00           H  
+HETATM 1215  H2  HOH A 405       5.389  24.419  30.414  1.00  0.00           H  
+HETATM 1216  O   HOH A 406      49.439  35.728  26.656  1.00  0.00           O  
+HETATM 1217  H1  HOH A 406      48.623  35.967  27.096  1.00  0.00           H  
+HETATM 1218  H2  HOH A 406      49.557  34.800  26.853  1.00  0.00           H  
+HETATM 1219  O   HOH A 407      30.139  19.937  22.581  1.00  0.00           O  
+HETATM 1220  H1  HOH A 407      31.009  19.967  22.980  1.00  0.00           H  
+HETATM 1221  H2  HOH A 407      29.878  20.853  22.501  1.00  0.00           H  
+HETATM 1222  O   HOH A 408      34.622   1.037  45.961  1.00  0.00           O  
+HETATM 1223  H1  HOH A 408      34.118   1.451  45.260  1.00  0.00           H  
+HETATM 1224  H2  HOH A 408      35.452   1.510  45.973  1.00  0.00           H  
+HETATM 1225  O   HOH A 409      22.426   2.852  26.734  1.00  0.00           O  
+HETATM 1226  H1  HOH A 409      21.907   3.011  25.945  1.00  0.00           H  
+HETATM 1227  H2  HOH A 409      23.321   3.069  26.481  1.00  0.00           H  
+HETATM 1228  O   HOH A 410      48.907   1.615   6.596  1.00  0.00           O  
+HETATM 1229  H1  HOH A 410      47.988   1.858   6.481  1.00  0.00           H  
+HETATM 1230  H2  HOH A 410      49.144   1.174   5.782  1.00  0.00           H  
+HETATM 1231  O   HOH A 411      28.491   6.421  21.953  1.00  0.00           O  
+HETATM 1232  H1  HOH A 411      29.126   6.954  21.475  1.00  0.00           H  
+HETATM 1233  H2  HOH A 411      28.969   6.103  22.717  1.00  0.00           H  
+HETATM 1234  O   HOH A 412      37.650  29.237  24.398  1.00  0.00           O  
+HETATM 1235  H1  HOH A 412      37.392  29.751  23.633  1.00  0.00           H  
+HETATM 1236  H2  HOH A 412      36.966  29.404  25.043  1.00  0.00           H  
+HETATM 1237  O   HOH A 413      21.676  24.183   9.455  1.00  0.00           O  
+HETATM 1238  H1  HOH A 413      21.985  25.042   9.165  1.00  0.00           H  
+HETATM 1239  H2  HOH A 413      21.901  23.591   8.739  1.00  0.00           H  
+HETATM 1240  O   HOH A 414       9.909  41.396  14.845  1.00  0.00           O  
+HETATM 1241  H1  HOH A 414       9.393  41.283  14.046  1.00  0.00           H  
+HETATM 1242  H2  HOH A 414       9.945  42.341  14.977  1.00  0.00           H  
+HETATM 1243  O   HOH A 415      25.375  33.094  45.314  1.00  0.00           O  
+HETATM 1244  H1  HOH A 415      24.943  33.004  44.465  1.00  0.00           H  
+HETATM 1245  H2  HOH A 415      25.427  34.036  45.461  1.00  0.00           H  
+HETATM 1246  O   HOH A 416      36.467  12.408  47.503  1.00  0.00           O  
+HETATM 1247  H1  HOH A 416      36.119  11.605  47.890  1.00  0.00           H  
+HETATM 1248  H2  HOH A 416      36.328  12.303  46.563  1.00  0.00           H  
+HETATM 1249  O   HOH A 417       2.777  20.956  34.398  1.00  0.00           O  
+HETATM 1250  H1  HOH A 417       3.309  21.630  33.976  1.00  0.00           H  
+HETATM 1251  H2  HOH A 417       2.347  21.405  35.123  1.00  0.00           H  
+HETATM 1252  O   HOH A 418      18.044  11.418   8.355  1.00  0.00           O  
+HETATM 1253  H1  HOH A 418      17.738  11.419   7.447  1.00  0.00           H  
+HETATM 1254  H2  HOH A 418      18.895  10.985   8.322  1.00  0.00           H  
+HETATM 1255  O   HOH A 419      23.820   7.700  12.839  1.00  0.00           O  
+HETATM 1256  H1  HOH A 419      22.939   7.416  13.083  1.00  0.00           H  
+HETATM 1257  H2  HOH A 419      24.195   8.048  13.646  1.00  0.00           H  
+HETATM 1258  O   HOH A 420      32.094  44.104  46.364  1.00  0.00           O  
+HETATM 1259  H1  HOH A 420      32.304  44.599  47.156  1.00  0.00           H  
+HETATM 1260  H2  HOH A 420      31.207  43.781  46.508  1.00  0.00           H  
+HETATM 1261  O   HOH A 421      37.792   7.072   0.865  1.00  0.00           O  
+HETATM 1262  H1  HOH A 421      38.616   7.200   0.394  1.00  0.00           H  
+HETATM 1263  H2  HOH A 421      37.442   6.252   0.521  1.00  0.00           H  
+HETATM 1264  O   HOH A 422      26.776  38.527  38.523  1.00  0.00           O  
+HETATM 1265  H1  HOH A 422      26.216  39.082  37.979  1.00  0.00           H  
+HETATM 1266  H2  HOH A 422      27.648  38.620  38.145  1.00  0.00           H  
+HETATM 1267  O   HOH A 423       7.105   1.238  38.971  1.00  0.00           O  
+HETATM 1268  H1  HOH A 423       6.443   1.893  38.752  1.00  0.00           H  
+HETATM 1269  H2  HOH A 423       6.873   0.474  38.446  1.00  0.00           H  
+HETATM 1270  O   HOH A 424      42.793  17.860  40.315  1.00  0.00           O  
+HETATM 1271  H1  HOH A 424      43.312  18.382  40.927  1.00  0.00           H  
+HETATM 1272  H2  HOH A 424      41.909  17.872  40.678  1.00  0.00           H  
+HETATM 1273  O   HOH A 425      37.140   7.710  40.839  1.00  0.00           O  
+HETATM 1274  H1  HOH A 425      37.799   8.345  40.559  1.00  0.00           H  
+HETATM 1275  H2  HOH A 425      37.347   7.536  41.756  1.00  0.00           H  
+HETATM 1276  O   HOH A 426       1.389  11.119  46.678  1.00  0.00           O  
+HETATM 1277  H1  HOH A 426       2.216  11.528  46.421  1.00  0.00           H  
+HETATM 1278  H2  HOH A 426       1.154  10.565  45.936  1.00  0.00           H  
+HETATM 1279  O   HOH A 427       2.955  26.475  11.324  1.00  0.00           O  
+HETATM 1280  H1  HOH A 427       3.275  26.080  10.512  1.00  0.00           H  
+HETATM 1281  H2  HOH A 427       3.586  26.205  11.989  1.00  0.00           H  
+HETATM 1282  O   HOH A 428      46.081  42.777   6.507  1.00  0.00           O  
+HETATM 1283  H1  HOH A 428      45.489  42.708   5.758  1.00  0.00           H  
+HETATM 1284  H2  HOH A 428      45.562  43.202   7.187  1.00  0.00           H  
+HETATM 1285  O   HOH A 429      25.597  21.744   2.830  1.00  0.00           O  
+HETATM 1286  H1  HOH A 429      25.313  21.463   3.700  1.00  0.00           H  
+HETATM 1287  H2  HOH A 429      26.466  22.117   2.968  1.00  0.00           H  
+HETATM 1288  O   HOH A 430      23.734  13.642  37.415  1.00  0.00           O  
+HETATM 1289  H1  HOH A 430      23.873  13.599  38.361  1.00  0.00           H  
+HETATM 1290  H2  HOH A 430      24.604  13.788  37.049  1.00  0.00           H  
+HETATM 1291  O   HOH A 431       9.066  32.045   4.261  1.00  0.00           O  
+HETATM 1292  H1  HOH A 431       8.734  32.765   4.797  1.00  0.00           H  
+HETATM 1293  H2  HOH A 431       8.535  32.069   3.467  1.00  0.00           H  
+HETATM 1294  O   HOH A 432      37.143   5.609  23.264  1.00  0.00           O  
+HETATM 1295  H1  HOH A 432      37.213   5.201  22.401  1.00  0.00           H  
+HETATM 1296  H2  HOH A 432      37.067   4.876  23.872  1.00  0.00           H  
+HETATM 1297  O   HOH A 433      33.589  34.991  21.106  1.00  0.00           O  
+HETATM 1298  H1  HOH A 433      33.084  34.827  21.902  1.00  0.00           H  
+HETATM 1299  H2  HOH A 433      34.253  34.304  21.095  1.00  0.00           H  
+HETATM 1300  O   HOH A 434       6.524  48.156  13.237  1.00  0.00           O  
+HETATM 1301  H1  HOH A 434       6.347  48.989  12.800  1.00  0.00           H  
+HETATM 1302  H2  HOH A 434       7.284  48.329  13.790  1.00  0.00           H  
+HETATM 1303  O   HOH A 435      48.983  34.572  42.208  1.00  0.00           O  
+HETATM 1304  H1  HOH A 435      48.106  34.455  41.841  1.00  0.00           H  
+HETATM 1305  H2  HOH A 435      48.939  34.166  43.072  1.00  0.00           H  
+HETATM 1306  O   HOH A 436      39.666  25.951  42.669  1.00  0.00           O  
+HETATM 1307  H1  HOH A 436      38.840  26.401  42.491  1.00  0.00           H  
+HETATM 1308  H2  HOH A 436      40.208  26.128  41.902  1.00  0.00           H  
+HETATM 1309  O   HOH A 437       6.177  34.201  48.799  1.00  0.00           O  
+HETATM 1310  H1  HOH A 437       5.582  34.593  48.160  1.00  0.00           H  
+HETATM 1311  H2  HOH A 437       7.016  34.630  48.643  1.00  0.00           H  
+HETATM 1312  O   HOH A 438      30.861  26.831  19.978  1.00  0.00           O  
+HETATM 1313  H1  HOH A 438      31.187  26.154  19.385  1.00  0.00           H  
+HETATM 1314  H2  HOH A 438      29.912  26.813  19.867  1.00  0.00           H  
+HETATM 1315  O   HOH A 439      43.541  22.772  33.716  1.00  0.00           O  
+HETATM 1316  H1  HOH A 439      42.778  23.341  33.822  1.00  0.00           H  
+HETATM 1317  H2  HOH A 439      43.334  21.992  34.227  1.00  0.00           H  
+HETATM 1318  O   HOH A 440      33.318  15.176  42.636  1.00  0.00           O  
+HETATM 1319  H1  HOH A 440      34.072  14.595  42.537  1.00  0.00           H  
+HETATM 1320  H2  HOH A 440      32.869  15.135  41.794  1.00  0.00           H  
+HETATM 1321  O   HOH A 441      10.458  48.320   2.173  1.00  0.00           O  
+HETATM 1322  H1  HOH A 441       9.650  47.808   2.144  1.00  0.00           H  
+HETATM 1323  H2  HOH A 441      10.252  49.065   2.735  1.00  0.00           H  
+HETATM 1324  O   HOH A 442      10.861  38.472  14.912  1.00  0.00           O  
+HETATM 1325  H1  HOH A 442      11.506  38.336  14.218  1.00  0.00           H  
+HETATM 1326  H2  HOH A 442      10.111  37.939  14.654  1.00  0.00           H  
+HETATM 1327  O   HOH A 443       5.232  31.138  48.330  1.00  0.00           O  
+HETATM 1328  H1  HOH A 443       5.559  31.028  47.437  1.00  0.00           H  
+HETATM 1329  H2  HOH A 443       5.846  30.649  48.875  1.00  0.00           H  
+HETATM 1330  O   HOH A 444      19.833  42.686  38.232  1.00  0.00           O  
+HETATM 1331  H1  HOH A 444      19.703  43.430  38.820  1.00  0.00           H  
+HETATM 1332  H2  HOH A 444      19.334  41.974  38.630  1.00  0.00           H  
+HETATM 1333  O   HOH A 445      15.179  41.690  46.677  1.00  0.00           O  
+HETATM 1334  H1  HOH A 445      15.342  42.307  45.963  1.00  0.00           H  
+HETATM 1335  H2  HOH A 445      14.576  41.047  46.308  1.00  0.00           H  
+HETATM 1336  O   HOH A 446      40.714  25.294  30.915  1.00  0.00           O  
+HETATM 1337  H1  HOH A 446      41.370  24.855  30.373  1.00  0.00           H  
+HETATM 1338  H2  HOH A 446      40.902  26.226  30.815  1.00  0.00           H  
+HETATM 1339  O   HOH A 447      18.569  25.722  26.988  1.00  0.00           O  
+HETATM 1340  H1  HOH A 447      19.158  24.969  27.034  1.00  0.00           H  
+HETATM 1341  H2  HOH A 447      18.452  25.881  26.053  1.00  0.00           H  
+HETATM 1342  O   HOH A 448      43.175  14.613  16.264  1.00  0.00           O  
+HETATM 1343  H1  HOH A 448      43.431  15.394  16.755  1.00  0.00           H  
+HETATM 1344  H2  HOH A 448      43.630  14.692  15.428  1.00  0.00           H  
+HETATM 1345  O   HOH A 449      45.570  14.573  11.790  1.00  0.00           O  
+HETATM 1346  H1  HOH A 449      44.998  15.257  11.444  1.00  0.00           H  
+HETATM 1347  H2  HOH A 449      45.121  13.755  11.585  1.00  0.00           H  
+HETATM 1348  O   HOH A 450      24.943   3.463  28.892  1.00  0.00           O  
+HETATM 1349  H1  HOH A 450      24.906   2.557  29.198  1.00  0.00           H  
+HETATM 1350  H2  HOH A 450      25.442   3.925  29.563  1.00  0.00           H  
+HETATM 1351  O   HOH A 451      45.393  24.068  44.295  1.00  0.00           O  
+HETATM 1352  H1  HOH A 451      45.123  23.319  43.762  1.00  0.00           H  
+HETATM 1353  H2  HOH A 451      45.572  24.762  43.664  1.00  0.00           H  
+HETATM 1354  O   HOH A 452      42.067  47.174  12.223  1.00  0.00           O  
+HETATM 1355  H1  HOH A 452      42.611  46.535  11.761  1.00  0.00           H  
+HETATM 1356  H2  HOH A 452      42.620  47.949  12.302  1.00  0.00           H  
+HETATM 1357  O   HOH A 453      28.110  13.583  21.096  1.00  0.00           O  
+HETATM 1358  H1  HOH A 453      28.029  12.979  20.358  1.00  0.00           H  
+HETATM 1359  H2  HOH A 453      28.856  13.256  21.595  1.00  0.00           H  
+HETATM 1360  O   HOH A 454       3.600  15.127  47.181  1.00  0.00           O  
+HETATM 1361  H1  HOH A 454       3.440  14.648  47.995  1.00  0.00           H  
+HETATM 1362  H2  HOH A 454       4.416  15.600  47.335  1.00  0.00           H  
+HETATM 1363  O   HOH A 455       7.303  47.726  16.231  1.00  0.00           O  
+HETATM 1364  H1  HOH A 455       6.400  48.013  16.098  1.00  0.00           H  
+HETATM 1365  H2  HOH A 455       7.739  48.475  16.633  1.00  0.00           H  
+HETATM 1366  O   HOH A 456      20.535  48.278  45.797  1.00  0.00           O  
+HETATM 1367  H1  HOH A 456      20.203  49.176  45.821  1.00  0.00           H  
+HETATM 1368  H2  HOH A 456      20.490  48.028  44.876  1.00  0.00           H  
+HETATM 1369  O   HOH A 457      11.327  46.165  10.474  1.00  0.00           O  
+HETATM 1370  H1  HOH A 457      11.611  46.023  11.377  1.00  0.00           H  
+HETATM 1371  H2  HOH A 457      11.991  46.741  10.100  1.00  0.00           H  
+HETATM 1372  O   HOH A 458       8.074  40.274  19.515  1.00  0.00           O  
+HETATM 1373  H1  HOH A 458       7.608  39.440  19.447  1.00  0.00           H  
+HETATM 1374  H2  HOH A 458       8.116  40.452  20.453  1.00  0.00           H  
+HETATM 1375  O   HOH A 459      20.592  26.488  30.111  1.00  0.00           O  
+HETATM 1376  H1  HOH A 459      20.195  27.329  30.338  1.00  0.00           H  
+HETATM 1377  H2  HOH A 459      19.955  26.066  29.538  1.00  0.00           H  
+HETATM 1378  O   HOH A 460       7.357  10.997  34.868  1.00  0.00           O  
+HETATM 1379  H1  HOH A 460       6.524  11.319  35.211  1.00  0.00           H  
+HETATM 1380  H2  HOH A 460       7.480  10.149  35.290  1.00  0.00           H  
+HETATM 1381  O   HOH A 461      24.196  37.331   2.275  1.00  0.00           O  
+HETATM 1382  H1  HOH A 461      24.287  36.415   2.540  1.00  0.00           H  
+HETATM 1383  H2  HOH A 461      24.734  37.409   1.489  1.00  0.00           H  
+HETATM 1384  O   HOH A 462      12.198  32.956  21.617  1.00  0.00           O  
+HETATM 1385  H1  HOH A 462      12.545  32.077  21.468  1.00  0.00           H  
+HETATM 1386  H2  HOH A 462      11.956  33.271  20.748  1.00  0.00           H  
+HETATM 1387  O   HOH A 463       6.819  11.167  39.327  1.00  0.00           O  
+HETATM 1388  H1  HOH A 463       6.195  11.892  39.292  1.00  0.00           H  
+HETATM 1389  H2  HOH A 463       6.402  10.515  39.887  1.00  0.00           H  
+HETATM 1390  O   HOH A 464       1.800  36.337   2.966  1.00  0.00           O  
+HETATM 1391  H1  HOH A 464       0.867  36.143   2.869  1.00  0.00           H  
+HETATM 1392  H2  HOH A 464       2.191  36.060   2.139  1.00  0.00           H  
+HETATM 1393  O   HOH A 465      40.353   2.300  37.792  1.00  0.00           O  
+HETATM 1394  H1  HOH A 465      39.799   3.078  37.860  1.00  0.00           H  
+HETATM 1395  H2  HOH A 465      40.826   2.267  38.622  1.00  0.00           H  
+HETATM 1396  O   HOH A 466      10.399  46.720  37.359  1.00  0.00           O  
+HETATM 1397  H1  HOH A 466      10.648  47.066  38.217  1.00  0.00           H  
+HETATM 1398  H2  HOH A 466      11.207  46.730  36.851  1.00  0.00           H  
+HETATM 1399  O   HOH A 467      17.384  19.886  49.152  1.00  0.00           O  
+HETATM 1400  H1  HOH A 467      16.689  19.344  48.778  1.00  0.00           H  
+HETATM 1401  H2  HOH A 467      17.571  19.487  50.000  1.00  0.00           H  
+HETATM 1402  O   HOH A 468      16.739  47.936  49.202  1.00  0.00           O  
+HETATM 1403  H1  HOH A 468      16.293  48.750  49.437  1.00  0.00           H  
+HETATM 1404  H2  HOH A 468      16.054  47.270  49.226  1.00  0.00           H  
+HETATM 1405  O   HOH A 469      18.046  13.611   6.777  1.00  0.00           O  
+HETATM 1406  H1  HOH A 469      18.211  14.135   5.992  1.00  0.00           H  
+HETATM 1407  H2  HOH A 469      17.635  14.218   7.390  1.00  0.00           H  
+HETATM 1408  O   HOH A 470      34.896  42.873  24.352  1.00  0.00           O  
+HETATM 1409  H1  HOH A 470      35.281  42.080  24.725  1.00  0.00           H  
+HETATM 1410  H2  HOH A 470      34.518  43.333  25.099  1.00  0.00           H  
+HETATM 1411  O   HOH A 471      34.529  47.055  40.110  1.00  0.00           O  
+HETATM 1412  H1  HOH A 471      34.559  46.363  40.772  1.00  0.00           H  
+HETATM 1413  H2  HOH A 471      33.714  47.522  40.286  1.00  0.00           H  
+HETATM 1414  O   HOH A 472      48.296  44.341  13.000  1.00  0.00           O  
+HETATM 1415  H1  HOH A 472      48.074  44.017  12.126  1.00  0.00           H  
+HETATM 1416  H2  HOH A 472      48.568  45.246  12.860  1.00  0.00           H  
+HETATM 1417  O   HOH A 473      42.828  37.819  12.516  1.00  0.00           O  
+HETATM 1418  H1  HOH A 473      42.698  38.568  13.098  1.00  0.00           H  
+HETATM 1419  H2  HOH A 473      42.218  37.157  12.836  1.00  0.00           H  
+HETATM 1420  O   HOH A 474      26.864  15.352  38.715  1.00  0.00           O  
+HETATM 1421  H1  HOH A 474      26.539  14.512  39.039  1.00  0.00           H  
+HETATM 1422  H2  HOH A 474      26.401  15.487  37.890  1.00  0.00           H  
+HETATM 1423  O   HOH A 475      35.284  36.306  49.313  1.00  0.00           O  
+HETATM 1424  H1  HOH A 475      35.238  37.025  48.683  1.00  0.00           H  
+HETATM 1425  H2  HOH A 475      35.896  36.608  49.981  1.00  0.00           H  
+HETATM 1426  O   HOH A 476       3.377  13.450  30.180  1.00  0.00           O  
+HETATM 1427  H1  HOH A 476       2.601  13.560  29.630  1.00  0.00           H  
+HETATM 1428  H2  HOH A 476       4.102  13.759  29.640  1.00  0.00           H  
+HETATM 1429  O   HOH A 477      39.947  15.283  17.128  1.00  0.00           O  
+HETATM 1430  H1  HOH A 477      39.555  14.501  16.740  1.00  0.00           H  
+HETATM 1431  H2  HOH A 477      39.234  15.919  17.163  1.00  0.00           H  
+HETATM 1432  O   HOH A 478      38.030  11.041  18.215  1.00  0.00           O  
+HETATM 1433  H1  HOH A 478      38.094  11.767  17.594  1.00  0.00           H  
+HETATM 1434  H2  HOH A 478      38.604  10.366  17.858  1.00  0.00           H  
+HETATM 1435  O   HOH A 479      36.495  47.555  15.670  1.00  0.00           O  
+HETATM 1436  H1  HOH A 479      36.560  47.554  14.715  1.00  0.00           H  
+HETATM 1437  H2  HOH A 479      37.117  46.888  15.955  1.00  0.00           H  
+HETATM 1438  O   HOH A 480      12.083  20.199  16.643  1.00  0.00           O  
+HETATM 1439  H1  HOH A 480      11.576  19.391  16.734  1.00  0.00           H  
+HETATM 1440  H2  HOH A 480      12.957  19.972  16.955  1.00  0.00           H  
+HETATM 1441  O   HOH A 481      17.977  37.766  37.247  1.00  0.00           O  
+HETATM 1442  H1  HOH A 481      17.134  37.366  37.460  1.00  0.00           H  
+HETATM 1443  H2  HOH A 481      17.773  38.422  36.584  1.00  0.00           H  
+HETATM 1444  O   HOH A 482      28.319  48.616  31.439  1.00  0.00           O  
+HETATM 1445  H1  HOH A 482      29.092  49.174  31.350  1.00  0.00           H  
+HETATM 1446  H2  HOH A 482      28.583  47.935  32.055  1.00  0.00           H  
+HETATM 1447  O   HOH A 483      36.826  16.481   7.807  1.00  0.00           O  
+HETATM 1448  H1  HOH A 483      37.411  16.667   8.542  1.00  0.00           H  
+HETATM 1449  H2  HOH A 483      35.973  16.807   8.089  1.00  0.00           H  
+HETATM 1450  O   HOH A 484       4.694   5.743  33.621  1.00  0.00           O  
+HETATM 1451  H1  HOH A 484       3.990   6.033  33.040  1.00  0.00           H  
+HETATM 1452  H2  HOH A 484       4.937   6.525  34.114  1.00  0.00           H  
+HETATM 1453  O   HOH A 485      46.778  15.439  31.782  1.00  0.00           O  
+HETATM 1454  H1  HOH A 485      47.699  15.384  31.527  1.00  0.00           H  
+HETATM 1455  H2  HOH A 485      46.671  16.330  32.110  1.00  0.00           H  
+HETATM 1456  O   HOH A 486      48.080  32.670  25.129  1.00  0.00           O  
+HETATM 1457  H1  HOH A 486      47.698  32.290  25.921  1.00  0.00           H  
+HETATM 1458  H2  HOH A 486      48.659  33.360  25.448  1.00  0.00           H  
+HETATM 1459  O   HOH A 487      25.928  38.356  35.138  1.00  0.00           O  
+HETATM 1460  H1  HOH A 487      25.343  37.720  35.550  1.00  0.00           H  
+HETATM 1461  H2  HOH A 487      26.765  37.902  35.063  1.00  0.00           H  
+HETATM 1462  O   HOH A 488      14.267   4.109  10.382  1.00  0.00           O  
+HETATM 1463  H1  HOH A 488      13.877   4.087  11.256  1.00  0.00           H  
+HETATM 1464  H2  HOH A 488      15.142   3.743  10.499  1.00  0.00           H  
+HETATM 1465  O   HOH A 489      48.095  32.187  48.677  1.00  0.00           O  
+HETATM 1466  H1  HOH A 489      48.087  33.137  48.555  1.00  0.00           H  
+HETATM 1467  H2  HOH A 489      47.456  32.027  49.368  1.00  0.00           H  
+HETATM 1468  O   HOH A 490      44.464  28.578  31.333  1.00  0.00           O  
+HETATM 1469  H1  HOH A 490      45.387  28.777  31.177  1.00  0.00           H  
+HETATM 1470  H2  HOH A 490      44.335  28.740  32.265  1.00  0.00           H  
+HETATM 1471  O   HOH A 491      40.751  24.429  48.375  1.00  0.00           O  
+HETATM 1472  H1  HOH A 491      41.117  24.988  47.690  1.00  0.00           H  
+HETATM 1473  H2  HOH A 491      41.316  23.659  48.388  1.00  0.00           H  
+HETATM 1474  O   HOH A 492      18.874  18.615  10.465  1.00  0.00           O  
+HETATM 1475  H1  HOH A 492      18.780  19.540  10.691  1.00  0.00           H  
+HETATM 1476  H2  HOH A 492      19.652  18.579   9.912  1.00  0.00           H  
+HETATM 1477  O   HOH A 493      15.185  26.412   8.602  1.00  0.00           O  
+HETATM 1478  H1  HOH A 493      15.647  25.751   8.085  1.00  0.00           H  
+HETATM 1479  H2  HOH A 493      14.289  26.087   8.666  1.00  0.00           H  
+HETATM 1480  O   HOH A 494       5.260   4.821  29.279  1.00  0.00           O  
+HETATM 1481  H1  HOH A 494       4.570   4.188  29.083  1.00  0.00           H  
+HETATM 1482  H2  HOH A 494       4.814   5.529  29.740  1.00  0.00           H  
+HETATM 1483  O   HOH A 495      35.061  36.965  32.492  1.00  0.00           O  
+HETATM 1484  H1  HOH A 495      34.111  36.976  32.377  1.00  0.00           H  
+HETATM 1485  H2  HOH A 495      35.405  37.377  31.702  1.00  0.00           H  
+HETATM 1486  O   HOH A 496      41.508  20.141  44.880  1.00  0.00           O  
+HETATM 1487  H1  HOH A 496      40.984  20.922  45.060  1.00  0.00           H  
+HETATM 1488  H2  HOH A 496      40.869  19.473  44.635  1.00  0.00           H  
+HETATM 1489  O   HOH A 497      42.463  29.320  29.895  1.00  0.00           O  
+HETATM 1490  H1  HOH A 497      41.952  29.553  30.670  1.00  0.00           H  
+HETATM 1491  H2  HOH A 497      43.246  29.866  29.949  1.00  0.00           H  
+HETATM 1492  O   HOH A 498      17.473  42.760   4.730  1.00  0.00           O  
+HETATM 1493  H1  HOH A 498      17.936  42.588   5.550  1.00  0.00           H  
+HETATM 1494  H2  HOH A 498      17.589  41.964   4.215  1.00  0.00           H  
+HETATM 1495  O   HOH A 499      11.106  27.378  17.855  1.00  0.00           O  
+HETATM 1496  H1  HOH A 499      10.893  26.652  18.441  1.00  0.00           H  
+HETATM 1497  H2  HOH A 499      12.040  27.281  17.680  1.00  0.00           H  
+HETATM 1498  O   HOH A 500      44.361  14.106  20.734  1.00  0.00           O  
+HETATM 1499  H1  HOH A 500      44.760  13.767  21.535  1.00  0.00           H  
+HETATM 1500  H2  HOH A 500      44.643  15.018  20.690  1.00  0.00           H  
+HETATM 1501  O   HOH A 501      27.426  10.055  38.622  1.00  0.00           O  
+HETATM 1502  H1  HOH A 501      28.069   9.627  39.188  1.00  0.00           H  
+HETATM 1503  H2  HOH A 501      27.192  10.857  39.085  1.00  0.00           H  
+HETATM 1504  O   HOH A 502      47.519  34.346  39.568  1.00  0.00           O  
+HETATM 1505  H1  HOH A 502      47.788  33.460  39.324  1.00  0.00           H  
+HETATM 1506  H2  HOH A 502      48.315  34.869  39.493  1.00  0.00           H  
+HETATM 1507  O   HOH A 503      30.931  18.586  39.356  1.00  0.00           O  
+HETATM 1508  H1  HOH A 503      30.783  17.755  39.808  1.00  0.00           H  
+HETATM 1509  H2  HOH A 503      31.777  18.890  39.680  1.00  0.00           H  
+HETATM 1510  O   HOH A 504      23.878  25.866  19.617  1.00  0.00           O  
+HETATM 1511  H1  HOH A 504      23.196  25.212  19.461  1.00  0.00           H  
+HETATM 1512  H2  HOH A 504      24.163  26.131  18.745  1.00  0.00           H  
+HETATM 1513  O   HOH A 505      39.871  38.648  26.547  1.00  0.00           O  
+HETATM 1514  H1  HOH A 505      39.882  38.421  27.477  1.00  0.00           H  
+HETATM 1515  H2  HOH A 505      39.371  37.947  26.134  1.00  0.00           H  
+HETATM 1516  O   HOH A 506       2.525  22.786  11.397  1.00  0.00           O  
+HETATM 1517  H1  HOH A 506       1.801  22.159  11.390  1.00  0.00           H  
+HETATM 1518  H2  HOH A 506       3.023  22.571  12.183  1.00  0.00           H  
+HETATM 1519  O   HOH A 507      26.265   0.495  11.192  1.00  0.00           O  
+HETATM 1520  H1  HOH A 507      27.089   0.859  10.869  1.00  0.00           H  
+HETATM 1521  H2  HOH A 507      26.099   0.960  12.010  1.00  0.00           H  
+HETATM 1522  O   HOH A 508      29.412  10.031  27.915  1.00  0.00           O  
+HETATM 1523  H1  HOH A 508      29.870   9.396  28.466  1.00  0.00           H  
+HETATM 1524  H2  HOH A 508      29.296  10.797  28.473  1.00  0.00           H  
+HETATM 1525  O   HOH A 509      27.565  36.541  49.230  1.00  0.00           O  
+HETATM 1526  H1  HOH A 509      26.842  36.445  48.610  1.00  0.00           H  
+HETATM 1527  H2  HOH A 509      28.019  37.334  48.952  1.00  0.00           H  
+HETATM 1528  O   HOH A 510      15.032  23.020  16.730  1.00  0.00           O  
+HETATM 1529  H1  HOH A 510      15.150  22.883  15.790  1.00  0.00           H  
+HETATM 1530  H2  HOH A 510      15.906  22.916  17.101  1.00  0.00           H  
+HETATM 1531  O   HOH A 511      25.643  19.306  49.519  1.00  0.00           O  
+HETATM 1532  H1  HOH A 511      24.760  19.588  49.280  1.00  0.00           H  
+HETATM 1533  H2  HOH A 511      26.161  20.109  49.521  1.00  0.00           H  
+HETATM 1534  O   HOH A 512      46.632  48.940  43.952  1.00  0.00           O  
+HETATM 1535  H1  HOH A 512      47.483  49.024  44.382  1.00  0.00           H  
+HETATM 1536  H2  HOH A 512      46.037  48.667  44.647  1.00  0.00           H  
+HETATM 1537  O   HOH A 513      47.703   6.880   5.152  1.00  0.00           O  
+HETATM 1538  H1  HOH A 513      47.861   7.671   4.637  1.00  0.00           H  
+HETATM 1539  H2  HOH A 513      47.455   7.200   6.017  1.00  0.00           H  
+HETATM 1540  O   HOH A 514      12.649  30.012   6.208  1.00  0.00           O  
+HETATM 1541  H1  HOH A 514      12.399  30.259   5.317  1.00  0.00           H  
+HETATM 1542  H2  HOH A 514      13.313  29.335   6.093  1.00  0.00           H  
+HETATM 1543  O   HOH A 515      49.481   8.202  37.122  1.00  0.00           O  
+HETATM 1544  H1  HOH A 515      48.690   8.234  37.659  1.00  0.00           H  
+HETATM 1545  H2  HOH A 515      49.386   7.409  36.598  1.00  0.00           H  
+HETATM 1546  O   HOH A 516      16.386  22.189  25.509  1.00  0.00           O  
+HETATM 1547  H1  HOH A 516      15.892  22.099  24.694  1.00  0.00           H  
+HETATM 1548  H2  HOH A 516      16.968  22.932  25.359  1.00  0.00           H  
+HETATM 1549  O   HOH A 517       1.631  25.599   7.151  1.00  0.00           O  
+HETATM 1550  H1  HOH A 517       1.952  26.081   7.913  1.00  0.00           H  
+HETATM 1551  H2  HOH A 517       0.705  25.829   7.092  1.00  0.00           H  
+HETATM 1552  O   HOH A 518      36.235   2.868  49.140  1.00  0.00           O  
+HETATM 1553  H1  HOH A 518      36.476   2.506  48.287  1.00  0.00           H  
+HETATM 1554  H2  HOH A 518      36.705   2.328  49.773  1.00  0.00           H  
+HETATM 1555  O   HOH A 519      23.796  49.303  47.160  1.00  0.00           O  
+HETATM 1556  H1  HOH A 519      23.141  49.053  46.509  1.00  0.00           H  
+HETATM 1557  H2  HOH A 519      24.467  48.626  47.101  1.00  0.00           H  
+HETATM 1558  O   HOH A 520      27.031  24.532  37.815  1.00  0.00           O  
+HETATM 1559  H1  HOH A 520      27.707  23.914  38.093  1.00  0.00           H  
+HETATM 1560  H2  HOH A 520      26.842  25.052  38.594  1.00  0.00           H  
+HETATM 1561  O   HOH A 521      48.751   8.880  26.574  1.00  0.00           O  
+HETATM 1562  H1  HOH A 521      48.200   8.331  27.132  1.00  0.00           H  
+HETATM 1563  H2  HOH A 521      49.641   8.724  26.885  1.00  0.00           H  
+HETATM 1564  O   HOH A 522      19.578   8.146  48.942  1.00  0.00           O  
+HETATM 1565  H1  HOH A 522      18.764   7.856  48.529  1.00  0.00           H  
+HETATM 1566  H2  HOH A 522      19.597   7.694  49.783  1.00  0.00           H  
+HETATM 1567  O   HOH A 523       7.232  26.060  32.592  1.00  0.00           O  
+HETATM 1568  H1  HOH A 523       6.740  26.815  32.269  1.00  0.00           H  
+HETATM 1569  H2  HOH A 523       8.023  26.041  32.057  1.00  0.00           H  
+HETATM 1570  O   HOH A 524      17.209  30.207  35.001  1.00  0.00           O  
+HETATM 1571  H1  HOH A 524      16.965  29.575  34.324  1.00  0.00           H  
+HETATM 1572  H2  HOH A 524      16.845  31.037  34.700  1.00  0.00           H  
+HETATM 1573  O   HOH A 525      15.520  19.130  32.296  1.00  0.00           O  
+HETATM 1574  H1  HOH A 525      15.270  18.214  32.418  1.00  0.00           H  
+HETATM 1575  H2  HOH A 525      14.712  19.567  32.029  1.00  0.00           H  
+HETATM 1576  O   HOH A 526      46.572   8.042  10.289  1.00  0.00           O  
+HETATM 1577  H1  HOH A 526      45.926   7.594  10.835  1.00  0.00           H  
+HETATM 1578  H2  HOH A 526      47.400   7.928  10.751  1.00  0.00           H  
+HETATM 1579  O   HOH A 527      14.418  37.884  23.735  1.00  0.00           O  
+HETATM 1580  H1  HOH A 527      15.196  37.785  23.186  1.00  0.00           H  
+HETATM 1581  H2  HOH A 527      13.787  37.264  23.373  1.00  0.00           H  
+HETATM 1582  O   HOH A 528      34.289  28.455  35.266  1.00  0.00           O  
+HETATM 1583  H1  HOH A 528      33.676  28.671  34.563  1.00  0.00           H  
+HETATM 1584  H2  HOH A 528      34.887  29.200  35.302  1.00  0.00           H  
+HETATM 1585  O   HOH A 529      46.310  43.810  25.371  1.00  0.00           O  
+HETATM 1586  H1  HOH A 529      46.307  42.997  25.876  1.00  0.00           H  
+HETATM 1587  H2  HOH A 529      46.826  44.419  25.896  1.00  0.00           H  
+HETATM 1588  O   HOH A 530      38.007  24.927  25.992  1.00  0.00           O  
+HETATM 1589  H1  HOH A 530      37.875  24.330  26.729  1.00  0.00           H  
+HETATM 1590  H2  HOH A 530      38.402  24.386  25.311  1.00  0.00           H  
+HETATM 1591  O   HOH A 531      21.815   2.746  10.328  1.00  0.00           O  
+HETATM 1592  H1  HOH A 531      22.183   3.594  10.081  1.00  0.00           H  
+HETATM 1593  H2  HOH A 531      22.387   2.104   9.912  1.00  0.00           H  
+HETATM 1594  O   HOH A 532       8.470  11.543  19.150  1.00  0.00           O  
+HETATM 1595  H1  HOH A 532       8.066  12.211  18.596  1.00  0.00           H  
+HETATM 1596  H2  HOH A 532       8.630  11.984  19.982  1.00  0.00           H  
+HETATM 1597  O   HOH A 533      27.525  48.703  13.406  1.00  0.00           O  
+HETATM 1598  H1  HOH A 533      27.694  48.021  12.755  1.00  0.00           H  
+HETATM 1599  H2  HOH A 533      26.728  49.134  13.102  1.00  0.00           H  
+HETATM 1600  O   HOH A 534      19.304  47.863  36.253  1.00  0.00           O  
+HETATM 1601  H1  HOH A 534      18.814  48.182  37.011  1.00  0.00           H  
+HETATM 1602  H2  HOH A 534      19.778  47.099  36.576  1.00  0.00           H  
+HETATM 1603  O   HOH A 535      33.396  17.973  14.741  1.00  0.00           O  
+HETATM 1604  H1  HOH A 535      32.909  17.425  15.357  1.00  0.00           H  
+HETATM 1605  H2  HOH A 535      34.286  17.994  15.089  1.00  0.00           H  
+HETATM 1606  O   HOH A 536      35.374  11.470  24.509  1.00  0.00           O  
+HETATM 1607  H1  HOH A 536      35.444  12.162  23.851  1.00  0.00           H  
+HETATM 1608  H2  HOH A 536      35.902  10.753  24.162  1.00  0.00           H  
+HETATM 1609  O   HOH A 537      27.407   5.500  25.103  1.00  0.00           O  
+HETATM 1610  H1  HOH A 537      27.254   4.830  25.770  1.00  0.00           H  
+HETATM 1611  H2  HOH A 537      26.721   5.356  24.454  1.00  0.00           H  
+HETATM 1612  O   HOH A 538       5.351  10.300  37.036  1.00  0.00           O  
+HETATM 1613  H1  HOH A 538       5.417   9.587  36.399  1.00  0.00           H  
+HETATM 1614  H2  HOH A 538       6.249  10.451  37.324  1.00  0.00           H  
+HETATM 1615  O   HOH A 539      11.580  23.912  15.061  1.00  0.00           O  
+HETATM 1616  H1  HOH A 539      12.501  23.686  14.930  1.00  0.00           H  
+HETATM 1617  H2  HOH A 539      11.145  23.626  14.260  1.00  0.00           H  
+HETATM 1618  O   HOH A 540      41.960  45.600  26.996  1.00  0.00           O  
+HETATM 1619  H1  HOH A 540      42.001  45.011  27.750  1.00  0.00           H  
+HETATM 1620  H2  HOH A 540      42.410  46.392  27.284  1.00  0.00           H  
+HETATM 1621  O   HOH A 541      36.762  23.907   4.884  1.00  0.00           O  
+HETATM 1622  H1  HOH A 541      37.088  24.706   4.469  1.00  0.00           H  
+HETATM 1623  H2  HOH A 541      36.984  23.209   4.270  1.00  0.00           H  
+HETATM 1624  O   HOH A 542      40.034  26.210  19.078  1.00  0.00           O  
+HETATM 1625  H1  HOH A 542      39.693  26.652  19.856  1.00  0.00           H  
+HETATM 1626  H2  HOH A 542      39.769  25.298  19.184  1.00  0.00           H  
+HETATM 1627  O   HOH A 543       1.577  13.191   3.938  1.00  0.00           O  
+HETATM 1628  H1  HOH A 543       1.678  12.615   4.696  1.00  0.00           H  
+HETATM 1629  H2  HOH A 543       2.219  12.873   3.306  1.00  0.00           H  
+HETATM 1630  O   HOH A 544      20.060  34.350  40.852  1.00  0.00           O  
+HETATM 1631  H1  HOH A 544      20.837  34.324  40.294  1.00  0.00           H  
+HETATM 1632  H2  HOH A 544      19.984  33.465  41.203  1.00  0.00           H  
+HETATM 1633  O   HOH A 545      34.452  35.570  46.826  1.00  0.00           O  
+HETATM 1634  H1  HOH A 545      35.164  35.305  46.243  1.00  0.00           H  
+HETATM 1635  H2  HOH A 545      34.317  36.497  46.637  1.00  0.00           H  
+HETATM 1636  O   HOH A 546      30.617  16.672   6.401  1.00  0.00           O  
+HETATM 1637  H1  HOH A 546      31.413  16.396   6.857  1.00  0.00           H  
+HETATM 1638  H2  HOH A 546      29.909  16.481   7.014  1.00  0.00           H  
+HETATM 1639  O   HOH A 547      21.890  18.131  41.175  1.00  0.00           O  
+HETATM 1640  H1  HOH A 547      22.698  18.462  40.783  1.00  0.00           H  
+HETATM 1641  H2  HOH A 547      21.828  17.226  40.875  1.00  0.00           H  
+HETATM 1642  O   HOH A 548      43.505  20.626  23.140  1.00  0.00           O  
+HETATM 1643  H1  HOH A 548      44.065  20.411  23.886  1.00  0.00           H  
+HETATM 1644  H2  HOH A 548      42.752  21.071  23.524  1.00  0.00           H  
+HETATM 1645  O   HOH A 549      14.248  13.060  36.450  1.00  0.00           O  
+HETATM 1646  H1  HOH A 549      13.312  13.159  36.271  1.00  0.00           H  
+HETATM 1647  H2  HOH A 549      14.396  13.563  37.248  1.00  0.00           H  
+HETATM 1648  O   HOH A 550      24.863  26.470  36.096  1.00  0.00           O  
+HETATM 1649  H1  HOH A 550      25.017  26.683  35.175  1.00  0.00           H  
+HETATM 1650  H2  HOH A 550      25.012  27.290  36.562  1.00  0.00           H  
+HETATM 1651  O   HOH A 551       2.088   0.360  40.052  1.00  0.00           O  
+HETATM 1652  H1  HOH A 551       2.295   1.293  40.118  1.00  0.00           H  
+HETATM 1653  H2  HOH A 551       1.285   0.254  40.558  1.00  0.00           H  
+HETATM 1654  O   HOH A 552      35.031  47.576   2.077  1.00  0.00           O  
+HETATM 1655  H1  HOH A 552      35.049  48.282   2.723  1.00  0.00           H  
+HETATM 1656  H2  HOH A 552      34.725  47.991   1.273  1.00  0.00           H  
+HETATM 1657  O   HOH A 553      34.797   8.018  41.883  1.00  0.00           O  
+HETATM 1658  H1  HOH A 553      34.981   7.137  42.210  1.00  0.00           H  
+HETATM 1659  H2  HOH A 553      35.339   8.593  42.419  1.00  0.00           H  
+HETATM 1660  O   HOH A 554      13.556  49.406  46.503  1.00  0.00           O  
+HETATM 1661  H1  HOH A 554      13.739  49.990  47.239  1.00  0.00           H  
+HETATM 1662  H2  HOH A 554      13.436  48.546  46.900  1.00  0.00           H  
+HETATM 1663  O   HOH A 555      31.734  27.608  17.331  1.00  0.00           O  
+HETATM 1664  H1  HOH A 555      31.145  28.231  17.758  1.00  0.00           H  
+HETATM 1665  H2  HOH A 555      32.495  27.561  17.906  1.00  0.00           H  
+HETATM 1666  O   HOH A 556      36.703   8.971   0.580  1.00  0.00           O  
+HETATM 1667  H1  HOH A 556      36.997   9.111   1.480  1.00  0.00           H  
+HETATM 1668  H2  HOH A 556      36.010   9.615   0.450  1.00  0.00           H  
+HETATM 1669  O   HOH A 557      16.016   2.974  35.133  1.00  0.00           O  
+HETATM 1670  H1  HOH A 557      15.156   2.555  35.175  1.00  0.00           H  
+HETATM 1671  H2  HOH A 557      16.336   2.958  36.033  1.00  0.00           H  
+HETATM 1672  O   HOH A 558       5.451  47.956  47.185  1.00  0.00           O  
+HETATM 1673  H1  HOH A 558       6.083  48.525  47.624  1.00  0.00           H  
+HETATM 1674  H2  HOH A 558       5.771  47.070  47.344  1.00  0.00           H  
+HETATM 1675  O   HOH A 559      46.884  21.142  45.143  1.00  0.00           O  
+HETATM 1676  H1  HOH A 559      46.210  21.338  45.794  1.00  0.00           H  
+HETATM 1677  H2  HOH A 559      47.087  20.218  45.276  1.00  0.00           H  
+HETATM 1678  O   HOH A 560      16.303   3.797  28.424  1.00  0.00           O  
+HETATM 1679  H1  HOH A 560      16.250   2.872  28.182  1.00  0.00           H  
+HETATM 1680  H2  HOH A 560      15.478   4.173  28.124  1.00  0.00           H  
+HETATM 1681  O   HOH A 561      47.817  44.437  31.582  1.00  0.00           O  
+HETATM 1682  H1  HOH A 561      47.378  44.774  30.801  1.00  0.00           H  
+HETATM 1683  H2  HOH A 561      47.473  44.966  32.299  1.00  0.00           H  
+HETATM 1684  O   HOH A 562      22.572  28.955  36.144  1.00  0.00           O  
+HETATM 1685  H1  HOH A 562      22.134  28.373  35.523  1.00  0.00           H  
+HETATM 1686  H2  HOH A 562      22.725  29.760  35.654  1.00  0.00           H  
+HETATM 1687  O   HOH A 563      21.559  40.084  12.898  1.00  0.00           O  
+HETATM 1688  H1  HOH A 563      20.654  40.355  13.054  1.00  0.00           H  
+HETATM 1689  H2  HOH A 563      21.542  39.665  12.040  1.00  0.00           H  
+HETATM 1690  O   HOH A 564       1.442   6.421  36.640  1.00  0.00           O  
+HETATM 1691  H1  HOH A 564       0.888   6.807  37.319  1.00  0.00           H  
+HETATM 1692  H2  HOH A 564       2.298   6.323  37.054  1.00  0.00           H  
+HETATM 1693  O   HOH A 565      35.721   8.418  25.135  1.00  0.00           O  
+HETATM 1694  H1  HOH A 565      35.698   8.317  26.087  1.00  0.00           H  
+HETATM 1695  H2  HOH A 565      35.756   7.524  24.798  1.00  0.00           H  
+HETATM 1696  O   HOH A 566      14.775  25.584  28.840  1.00  0.00           O  
+HETATM 1697  H1  HOH A 566      14.141  24.869  28.783  1.00  0.00           H  
+HETATM 1698  H2  HOH A 566      14.285  26.313  29.216  1.00  0.00           H  
+HETATM 1699  O   HOH A 567       0.967  28.846   5.906  1.00  0.00           O  
+HETATM 1700  H1  HOH A 567       1.828  29.211   6.108  1.00  0.00           H  
+HETATM 1701  H2  HOH A 567       0.948  28.005   6.360  1.00  0.00           H  
+HETATM 1702  O   HOH A 568      36.652  32.042  10.649  1.00  0.00           O  
+HETATM 1703  H1  HOH A 568      35.720  31.904  10.478  1.00  0.00           H  
+HETATM 1704  H2  HOH A 568      36.949  32.597   9.931  1.00  0.00           H  
+HETATM 1705  O   HOH A 569      25.158  34.750   7.813  1.00  0.00           O  
+HETATM 1706  H1  HOH A 569      25.548  34.074   7.257  1.00  0.00           H  
+HETATM 1707  H2  HOH A 569      25.878  35.057   8.361  1.00  0.00           H  
+HETATM 1708  O   HOH A 570      45.900  24.540  26.324  1.00  0.00           O  
+HETATM 1709  H1  HOH A 570      45.513  25.170  25.717  1.00  0.00           H  
+HETATM 1710  H2  HOH A 570      45.965  25.011  27.153  1.00  0.00           H  
+HETATM 1711  O   HOH A 571      27.136  27.348  41.027  1.00  0.00           O  
+HETATM 1712  H1  HOH A 571      26.541  27.997  40.653  1.00  0.00           H  
+HETATM 1713  H2  HOH A 571      26.809  27.202  41.913  1.00  0.00           H  
+HETATM 1714  O   HOH A 572      16.972  40.789  10.157  1.00  0.00           O  
+HETATM 1715  H1  HOH A 572      16.293  40.441  10.734  1.00  0.00           H  
+HETATM 1716  H2  HOH A 572      17.162  41.659  10.504  1.00  0.00           H  
+HETATM 1717  O   HOH A 573      46.297   9.399   3.927  1.00  0.00           O  
+HETATM 1718  H1  HOH A 573      47.030   9.302   3.319  1.00  0.00           H  
+HETATM 1719  H2  HOH A 573      45.546   9.036   3.459  1.00  0.00           H  
+HETATM 1720  O   HOH A 574      46.810  45.333   5.642  1.00  0.00           O  
+HETATM 1721  H1  HOH A 574      46.274  45.785   4.989  1.00  0.00           H  
+HETATM 1722  H2  HOH A 574      47.676  45.726   5.557  1.00  0.00           H  
+HETATM 1723  O   HOH A 575      40.580  21.623  49.733  1.00  0.00           O  
+HETATM 1724  H1  HOH A 575      41.304  20.997  49.763  1.00  0.00           H  
+HETATM 1725  H2  HOH A 575      40.374  21.710  48.804  1.00  0.00           H  
+HETATM 1726  O   HOH A 576       3.164  41.633  34.046  1.00  0.00           O  
+HETATM 1727  H1  HOH A 576       3.412  41.630  34.970  1.00  0.00           H  
+HETATM 1728  H2  HOH A 576       2.221  41.482  34.049  1.00  0.00           H  
+HETATM 1729  O   HOH A 577       3.741  19.140  12.322  1.00  0.00           O  
+HETATM 1730  H1  HOH A 577       4.389  19.455  12.952  1.00  0.00           H  
+HETATM 1731  H2  HOH A 577       2.909  19.490  12.636  1.00  0.00           H  
+HETATM 1732  O   HOH A 578      11.989  29.710   9.587  1.00  0.00           O  
+HETATM 1733  H1  HOH A 578      11.358  30.409   9.759  1.00  0.00           H  
+HETATM 1734  H2  HOH A 578      12.815  30.164   9.428  1.00  0.00           H  
+HETATM 1735  O   HOH A 579      24.668  34.509  48.140  1.00  0.00           O  
+HETATM 1736  H1  HOH A 579      24.035  34.333  48.836  1.00  0.00           H  
+HETATM 1737  H2  HOH A 579      24.611  33.749  47.564  1.00  0.00           H  
+HETATM 1738  O   HOH A 580       7.031  30.296  16.668  1.00  0.00           O  
+HETATM 1739  H1  HOH A 580       7.333  29.799  15.908  1.00  0.00           H  
+HETATM 1740  H2  HOH A 580       7.831  30.605  17.089  1.00  0.00           H  
+HETATM 1741  O   HOH A 581      12.359  33.362  14.684  1.00  0.00           O  
+HETATM 1742  H1  HOH A 581      12.047  32.473  14.513  1.00  0.00           H  
+HETATM 1743  H2  HOH A 581      12.970  33.268  15.412  1.00  0.00           H  
+HETATM 1744  O   HOH A 582      24.650  30.969   1.545  1.00  0.00           O  
+HETATM 1745  H1  HOH A 582      24.028  31.225   0.863  1.00  0.00           H  
+HETATM 1746  H2  HOH A 582      25.509  31.089   1.146  1.00  0.00           H  
+HETATM 1747  O   HOH A 583      48.998  23.278  41.274  1.00  0.00           O  
+HETATM 1748  H1  HOH A 583      48.224  23.380  41.829  1.00  0.00           H  
+HETATM 1749  H2  HOH A 583      49.663  23.828  41.684  1.00  0.00           H  
+HETATM 1750  O   HOH A 584      21.691  48.310  35.897  1.00  0.00           O  
+HETATM 1751  H1  HOH A 584      22.280  48.257  35.144  1.00  0.00           H  
+HETATM 1752  H2  HOH A 584      22.214  48.721  36.583  1.00  0.00           H  
+HETATM 1753  O   HOH A 585      47.757  34.982  32.079  1.00  0.00           O  
+HETATM 1754  H1  HOH A 585      47.245  35.733  32.379  1.00  0.00           H  
+HETATM 1755  H2  HOH A 585      48.129  34.608  32.876  1.00  0.00           H  
+HETATM 1756  O   HOH A 586      38.038  28.442  45.787  1.00  0.00           O  
+HETATM 1757  H1  HOH A 586      37.173  28.778  45.552  1.00  0.00           H  
+HETATM 1758  H2  HOH A 586      38.247  28.872  46.614  1.00  0.00           H  
+HETATM 1759  O   HOH A 587      42.034  30.090  42.151  1.00  0.00           O  
+HETATM 1760  H1  HOH A 587      41.577  30.523  41.429  1.00  0.00           H  
+HETATM 1761  H2  HOH A 587      42.648  29.494  41.725  1.00  0.00           H  
+HETATM 1762  O   HOH A 588      36.897  49.551  25.156  1.00  0.00           O  
+HETATM 1763  H1  HOH A 588      37.275  48.755  24.783  1.00  0.00           H  
+HETATM 1764  H2  HOH A 588      36.146  49.248  25.663  1.00  0.00           H  
+HETATM 1765  O   HOH A 589      25.119  31.781  10.256  1.00  0.00           O  
+HETATM 1766  H1  HOH A 589      24.989  31.059   9.642  1.00  0.00           H  
+HETATM 1767  H2  HOH A 589      24.627  32.509   9.880  1.00  0.00           H  
+HETATM 1768  O   HOH A 590      35.809  37.642  12.356  1.00  0.00           O  
+HETATM 1769  H1  HOH A 590      36.612  37.540  11.845  1.00  0.00           H  
+HETATM 1770  H2  HOH A 590      35.539  36.749  12.564  1.00  0.00           H  
+HETATM 1771  O   HOH A 591      12.792  33.509  47.210  1.00  0.00           O  
+HETATM 1772  H1  HOH A 591      12.871  32.707  46.693  1.00  0.00           H  
+HETATM 1773  H2  HOH A 591      12.106  34.010  46.774  1.00  0.00           H  
+HETATM 1774  O   HOH A 592       5.851   8.304  25.495  1.00  0.00           O  
+HETATM 1775  H1  HOH A 592       5.554   9.212  25.440  1.00  0.00           H  
+HETATM 1776  H2  HOH A 592       6.376   8.269  26.292  1.00  0.00           H  
+HETATM 1777  O   HOH A 593      10.312   7.806   2.696  1.00  0.00           O  
+HETATM 1778  H1  HOH A 593      11.213   7.842   3.018  1.00  0.00           H  
+HETATM 1779  H2  HOH A 593       9.776   8.032   3.453  1.00  0.00           H  
+HETATM 1780  O   HOH A 594      12.807  29.489   0.901  1.00  0.00           O  
+HETATM 1781  H1  HOH A 594      12.407  28.741   1.345  1.00  0.00           H  
+HETATM 1782  H2  HOH A 594      12.942  29.193   0.002  1.00  0.00           H  
+HETATM 1783  O   HOH A 595      27.200  26.638   0.882  1.00  0.00           O  
+HETATM 1784  H1  HOH A 595      27.848  26.438   1.557  1.00  0.00           H  
+HETATM 1785  H2  HOH A 595      26.473  27.040   1.355  1.00  0.00           H  
+HETATM 1786  O   HOH A 596       0.992  37.080  24.041  1.00  0.00           O  
+HETATM 1787  H1  HOH A 596       1.741  37.457  23.579  1.00  0.00           H  
+HETATM 1788  H2  HOH A 596       1.026  37.467  24.913  1.00  0.00           H  
+HETATM 1789  O   HOH A 597      28.681  19.887  45.630  1.00  0.00           O  
+HETATM 1790  H1  HOH A 597      28.162  20.366  46.276  1.00  0.00           H  
+HETATM 1791  H2  HOH A 597      29.548  19.812  46.025  1.00  0.00           H  
+HETATM 1792  O   HOH A 598      32.451  16.543  38.102  1.00  0.00           O  
+HETATM 1793  H1  HOH A 598      32.696  17.033  37.316  1.00  0.00           H  
+HETATM 1794  H2  HOH A 598      33.215  16.003  38.297  1.00  0.00           H  
+HETATM 1795  O   HOH A 599      12.722  43.206  16.027  1.00  0.00           O  
+HETATM 1796  H1  HOH A 599      12.063  43.747  15.591  1.00  0.00           H  
+HETATM 1797  H2  HOH A 599      12.651  43.438  16.951  1.00  0.00           H  
+HETATM 1798  O   HOH A 600      10.804  35.616  30.683  1.00  0.00           O  
+HETATM 1799  H1  HOH A 600      11.219  35.033  30.047  1.00  0.00           H  
+HETATM 1800  H2  HOH A 600      11.350  35.551  31.464  1.00  0.00           H  
+HETATM 1801  O   HOH A 601      36.916  49.360  42.457  1.00  0.00           O  
+HETATM 1802  H1  HOH A 601      36.001  49.639  42.479  1.00  0.00           H  
+HETATM 1803  H2  HOH A 601      37.348  49.993  41.886  1.00  0.00           H  
+HETATM 1804  O   HOH A 602      23.183  16.215  27.870  1.00  0.00           O  
+HETATM 1805  H1  HOH A 602      23.386  15.678  27.103  1.00  0.00           H  
+HETATM 1806  H2  HOH A 602      22.644  15.652  28.422  1.00  0.00           H  
+HETATM 1807  O   HOH A 603       2.814  20.604   8.166  1.00  0.00           O  
+HETATM 1808  H1  HOH A 603       2.289  19.986   8.674  1.00  0.00           H  
+HETATM 1809  H2  HOH A 603       3.714  20.438   8.439  1.00  0.00           H  
+HETATM 1810  O   HOH A 604      40.104  39.329   9.287  1.00  0.00           O  
+HETATM 1811  H1  HOH A 604      40.989  39.010   9.467  1.00  0.00           H  
+HETATM 1812  H2  HOH A 604      39.726  38.674   8.703  1.00  0.00           H  
+HETATM 1813  O   HOH A 605      33.341  34.234  42.445  1.00  0.00           O  
+HETATM 1814  H1  HOH A 605      32.650  34.497  41.837  1.00  0.00           H  
+HETATM 1815  H2  HOH A 605      33.644  35.052  42.835  1.00  0.00           H  
+HETATM 1816  O   HOH A 606       5.110  46.521  40.467  1.00  0.00           O  
+HETATM 1817  H1  HOH A 606       6.001  46.698  40.163  1.00  0.00           H  
+HETATM 1818  H2  HOH A 606       4.969  45.596  40.273  1.00  0.00           H  
+HETATM 1819  O   HOH A 607      30.394   3.214  16.603  1.00  0.00           O  
+HETATM 1820  H1  HOH A 607      30.292   2.520  17.255  1.00  0.00           H  
+HETATM 1821  H2  HOH A 607      31.036   3.810  16.984  1.00  0.00           H  
+HETATM 1822  O   HOH A 608      47.267  45.659   9.838  1.00  0.00           O  
+HETATM 1823  H1  HOH A 608      48.086  46.120   9.654  1.00  0.00           H  
+HETATM 1824  H2  HOH A 608      46.840  46.184  10.513  1.00  0.00           H  
+HETATM 1825  O   HOH A 609      29.848  36.134  17.234  1.00  0.00           O  
+HETATM 1826  H1  HOH A 609      29.816  37.001  16.828  1.00  0.00           H  
+HETATM 1827  H2  HOH A 609      29.264  36.200  17.987  1.00  0.00           H  
+HETATM 1828  O   HOH A 610      38.699   6.970  10.408  1.00  0.00           O  
+HETATM 1829  H1  HOH A 610      39.398   6.727   9.801  1.00  0.00           H  
+HETATM 1830  H2  HOH A 610      37.956   6.427  10.150  1.00  0.00           H  
+HETATM 1831  O   HOH A 611      38.010  31.079  42.305  1.00  0.00           O  
+HETATM 1832  H1  HOH A 611      38.238  31.647  43.042  1.00  0.00           H  
+HETATM 1833  H2  HOH A 611      37.171  30.694  42.548  1.00  0.00           H  
+HETATM 1834  O   HOH A 612      21.602  41.084   7.778  1.00  0.00           O  
+HETATM 1835  H1  HOH A 612      21.821  40.407   8.419  1.00  0.00           H  
+HETATM 1836  H2  HOH A 612      21.198  41.781   8.292  1.00  0.00           H  
+HETATM 1837  O   HOH A 613      28.315  17.935  21.003  1.00  0.00           O  
+HETATM 1838  H1  HOH A 613      27.448  17.788  20.626  1.00  0.00           H  
+HETATM 1839  H2  HOH A 613      28.840  18.271  20.278  1.00  0.00           H  
+HETATM 1840  O   HOH A 614      16.719  29.342  23.021  1.00  0.00           O  
+HETATM 1841  H1  HOH A 614      17.540  29.623  22.615  1.00  0.00           H  
+HETATM 1842  H2  HOH A 614      16.152  29.115  22.286  1.00  0.00           H  
+HETATM 1843  O   HOH A 615       1.573   0.698  33.839  1.00  0.00           O  
+HETATM 1844  H1  HOH A 615       0.881   1.304  34.102  1.00  0.00           H  
+HETATM 1845  H2  HOH A 615       1.197   0.202  33.114  1.00  0.00           H  
+HETATM 1846  O   HOH A 616      19.766  34.010  38.182  1.00  0.00           O  
+HETATM 1847  H1  HOH A 616      18.934  33.735  37.796  1.00  0.00           H  
+HETATM 1848  H2  HOH A 616      19.733  34.965  38.172  1.00  0.00           H  
+HETATM 1849  O   HOH A 617      42.228  21.234  41.851  1.00  0.00           O  
+HETATM 1850  H1  HOH A 617      41.594  21.916  42.072  1.00  0.00           H  
+HETATM 1851  H2  HOH A 617      41.941  20.467  42.345  1.00  0.00           H  
+HETATM 1852  O   HOH A 618      20.127   3.426  30.146  1.00  0.00           O  
+HETATM 1853  H1  HOH A 618      20.654   2.884  30.734  1.00  0.00           H  
+HETATM 1854  H2  HOH A 618      20.563   4.277  30.147  1.00  0.00           H  
+HETATM 1855  O   HOH A 619      33.309   8.738  31.529  1.00  0.00           O  
+HETATM 1856  H1  HOH A 619      34.191   8.624  31.176  1.00  0.00           H  
+HETATM 1857  H2  HOH A 619      33.316   8.261  32.357  1.00  0.00           H  
+HETATM 1858  O   HOH A 620       7.560  47.397  37.896  1.00  0.00           O  
+HETATM 1859  H1  HOH A 620       8.114  46.983  38.558  1.00  0.00           H  
+HETATM 1860  H2  HOH A 620       7.940  48.265  37.772  1.00  0.00           H  
+HETATM 1861  O   HOH A 621      38.677  38.212  23.979  1.00  0.00           O  
+HETATM 1862  H1  HOH A 621      39.481  38.406  23.497  1.00  0.00           H  
+HETATM 1863  H2  HOH A 621      37.997  38.176  23.308  1.00  0.00           H  
+HETATM 1864  O   HOH A 622       2.554  10.615   5.754  1.00  0.00           O  
+HETATM 1865  H1  HOH A 622       2.749   9.831   6.268  1.00  0.00           H  
+HETATM 1866  H2  HOH A 622       1.664  10.479   5.434  1.00  0.00           H  
+HETATM 1867  O   HOH A 623      17.178   5.215  19.038  1.00  0.00           O  
+HETATM 1868  H1  HOH A 623      17.261   6.098  18.678  1.00  0.00           H  
+HETATM 1869  H2  HOH A 623      17.587   4.649  18.386  1.00  0.00           H  
+HETATM 1870  O   HOH A 624      22.480  21.693  43.486  1.00  0.00           O  
+HETATM 1871  H1  HOH A 624      23.306  22.175  43.461  1.00  0.00           H  
+HETATM 1872  H2  HOH A 624      22.735  20.774  43.433  1.00  0.00           H  
+HETATM 1873  O   HOH A 625       1.211  38.765  20.886  1.00  0.00           O  
+HETATM 1874  H1  HOH A 625       1.533  39.641  21.101  1.00  0.00           H  
+HETATM 1875  H2  HOH A 625       0.801  38.454  21.691  1.00  0.00           H  
+HETATM 1876  O   HOH A 626      13.662  10.557  24.230  1.00  0.00           O  
+HETATM 1877  H1  HOH A 626      13.416   9.815  24.783  1.00  0.00           H  
+HETATM 1878  H2  HOH A 626      12.896  11.127  24.236  1.00  0.00           H  
+HETATM 1879  O   HOH A 627      39.460  40.857   4.817  1.00  0.00           O  
+HETATM 1880  H1  HOH A 627      39.125  41.127   3.962  1.00  0.00           H  
+HETATM 1881  H2  HOH A 627      39.028  40.024   4.994  1.00  0.00           H  
+HETATM 1882  O   HOH A 628      25.669  23.573  48.597  1.00  0.00           O  
+HETATM 1883  H1  HOH A 628      26.107  23.506  47.748  1.00  0.00           H  
+HETATM 1884  H2  HOH A 628      26.372  23.756  49.217  1.00  0.00           H  
+HETATM 1885  O   HOH A 629      11.840   5.997  37.019  1.00  0.00           O  
+HETATM 1886  H1  HOH A 629      12.076   5.420  37.746  1.00  0.00           H  
+HETATM 1887  H2  HOH A 629      12.676   6.259  36.638  1.00  0.00           H  
+HETATM 1888  O   HOH A 630       7.764   6.513   3.292  1.00  0.00           O  
+HETATM 1889  H1  HOH A 630       8.188   5.878   2.714  1.00  0.00           H  
+HETATM 1890  H2  HOH A 630       6.913   6.677   2.887  1.00  0.00           H  
+HETATM 1891  O   HOH A 631      43.156  35.569  43.218  1.00  0.00           O  
+HETATM 1892  H1  HOH A 631      42.817  36.234  42.617  1.00  0.00           H  
+HETATM 1893  H2  HOH A 631      43.810  36.027  43.741  1.00  0.00           H  
+HETATM 1894  O   HOH A 632      37.015  46.191  25.570  1.00  0.00           O  
+HETATM 1895  H1  HOH A 632      37.068  46.560  24.688  1.00  0.00           H  
+HETATM 1896  H2  HOH A 632      37.882  46.335  25.945  1.00  0.00           H  
+HETATM 1897  O   HOH A 633      16.173  29.836  25.755  1.00  0.00           O  
+HETATM 1898  H1  HOH A 633      15.328  29.582  25.385  1.00  0.00           H  
+HETATM 1899  H2  HOH A 633      16.321  30.724  25.435  1.00  0.00           H  
+HETATM 1900  O   HOH A 634      10.416   1.352  13.543  1.00  0.00           O  
+HETATM 1901  H1  HOH A 634      10.554   1.922  12.786  1.00  0.00           H  
+HETATM 1902  H2  HOH A 634       9.797   0.692  13.238  1.00  0.00           H  
+HETATM 1903  O   HOH A 635      38.353  42.719  25.828  1.00  0.00           O  
+HETATM 1904  H1  HOH A 635      38.710  43.410  26.386  1.00  0.00           H  
+HETATM 1905  H2  HOH A 635      37.507  43.056  25.539  1.00  0.00           H  
+HETATM 1906  O   HOH A 636      26.538   3.980   1.110  1.00  0.00           O  
+HETATM 1907  H1  HOH A 636      26.195   4.369   1.915  1.00  0.00           H  
+HETATM 1908  H2  HOH A 636      26.410   4.653   0.443  1.00  0.00           H  
+HETATM 1909  O   HOH A 637      27.969  47.738  15.943  1.00  0.00           O  
+HETATM 1910  H1  HOH A 637      27.652  47.537  16.824  1.00  0.00           H  
+HETATM 1911  H2  HOH A 637      27.376  48.416  15.623  1.00  0.00           H  
+HETATM 1912  O   HOH A 638      20.814  17.084  35.352  1.00  0.00           O  
+HETATM 1913  H1  HOH A 638      20.119  17.041  36.010  1.00  0.00           H  
+HETATM 1914  H2  HOH A 638      21.597  16.779  35.808  1.00  0.00           H  
+HETATM 1915  O   HOH A 639       9.795  17.318  27.243  1.00  0.00           O  
+HETATM 1916  H1  HOH A 639      10.278  18.124  27.060  1.00  0.00           H  
+HETATM 1917  H2  HOH A 639       9.206  17.545  27.960  1.00  0.00           H  
+HETATM 1918  O   HOH A 640      44.377  35.788  48.989  1.00  0.00           O  
+HETATM 1919  H1  HOH A 640      44.632  34.933  48.642  1.00  0.00           H  
+HETATM 1920  H2  HOH A 640      43.430  35.728  49.105  1.00  0.00           H  
+HETATM 1921  O   HOH A 641      37.550  11.863  44.230  1.00  0.00           O  
+HETATM 1922  H1  HOH A 641      36.904  11.477  43.639  1.00  0.00           H  
+HETATM 1923  H2  HOH A 641      37.711  12.736  43.877  1.00  0.00           H  
+HETATM 1924  O   HOH A 642      28.947  27.155  39.434  1.00  0.00           O  
+HETATM 1925  H1  HOH A 642      29.214  27.059  38.519  1.00  0.00           H  
+HETATM 1926  H2  HOH A 642      28.513  26.330  39.646  1.00  0.00           H  
+HETATM 1927  O   HOH A 643      39.390  20.309  32.622  1.00  0.00           O  
+HETATM 1928  H1  HOH A 643      39.514  19.808  33.429  1.00  0.00           H  
+HETATM 1929  H2  HOH A 643      40.173  20.851  32.551  1.00  0.00           H  
+HETATM 1930  O   HOH A 644      14.942  38.119   3.327  1.00  0.00           O  
+HETATM 1931  H1  HOH A 644      14.764  37.435   2.680  1.00  0.00           H  
+HETATM 1932  H2  HOH A 644      14.454  38.879   3.014  1.00  0.00           H  
+HETATM 1933  O   HOH A 645       9.338  29.178  15.056  1.00  0.00           O  
+HETATM 1934  H1  HOH A 645       9.965  29.821  14.726  1.00  0.00           H  
+HETATM 1935  H2  HOH A 645       9.178  28.595  14.316  1.00  0.00           H  
+HETATM 1936  O   HOH A 646      11.493  17.052  23.104  1.00  0.00           O  
+HETATM 1937  H1  HOH A 646      10.892  17.792  23.200  1.00  0.00           H  
+HETATM 1938  H2  HOH A 646      12.079  17.307  22.395  1.00  0.00           H  
+HETATM 1939  O   HOH A 647      43.693  10.910  40.845  1.00  0.00           O  
+HETATM 1940  H1  HOH A 647      43.198  10.237  40.379  1.00  0.00           H  
+HETATM 1941  H2  HOH A 647      44.542  10.934  40.407  1.00  0.00           H  
+HETATM 1942  O   HOH A 648      37.168   1.888   9.586  1.00  0.00           O  
+HETATM 1943  H1  HOH A 648      37.236   2.202  10.488  1.00  0.00           H  
+HETATM 1944  H2  HOH A 648      36.804   2.626   9.100  1.00  0.00           H  
+HETATM 1945  O   HOH A 649      46.738  37.997  43.082  1.00  0.00           O  
+HETATM 1946  H1  HOH A 649      46.004  38.562  42.841  1.00  0.00           H  
+HETATM 1947  H2  HOH A 649      47.512  38.548  42.976  1.00  0.00           H  
+HETATM 1948  O   HOH A 650      46.208  17.678  10.732  1.00  0.00           O  
+HETATM 1949  H1  HOH A 650      47.143  17.726  10.932  1.00  0.00           H  
+HETATM 1950  H2  HOH A 650      45.784  18.149  11.446  1.00  0.00           H  
+HETATM 1951  O   HOH A 651      41.766  13.899  19.741  1.00  0.00           O  
+HETATM 1952  H1  HOH A 651      42.052  13.874  18.827  1.00  0.00           H  
+HETATM 1953  H2  HOH A 651      42.216  13.165  20.155  1.00  0.00           H  
+HETATM 1954  O   HOH A 652      25.219  46.663  38.510  1.00  0.00           O  
+HETATM 1955  H1  HOH A 652      25.786  47.404  38.723  1.00  0.00           H  
+HETATM 1956  H2  HOH A 652      24.772  46.457  39.329  1.00  0.00           H  
+HETATM 1957  O   HOH A 653       2.976   2.818   5.855  1.00  0.00           O  
+HETATM 1958  H1  HOH A 653       3.095   1.919   6.163  1.00  0.00           H  
+HETATM 1959  H2  HOH A 653       3.405   3.359   6.515  1.00  0.00           H  
+HETATM 1960  O   HOH A 654      35.623   6.717  35.278  1.00  0.00           O  
+HETATM 1961  H1  HOH A 654      36.183   6.249  35.898  1.00  0.00           H  
+HETATM 1962  H2  HOH A 654      35.915   6.422  34.418  1.00  0.00           H  
+HETATM 1963  O   HOH A 655       6.115  43.669   6.805  1.00  0.00           O  
+HETATM 1964  H1  HOH A 655       5.188  43.708   7.041  1.00  0.00           H  
+HETATM 1965  H2  HOH A 655       6.244  42.780   6.479  1.00  0.00           H  
+HETATM 1966  O   HOH A 656      49.853   7.952  14.899  1.00  0.00           O  
+HETATM 1967  H1  HOH A 656      49.962   7.946  13.948  1.00  0.00           H  
+HETATM 1968  H2  HOH A 656      49.992   8.863  15.153  1.00  0.00           H  
+HETATM 1969  O   HOH A 657      14.113  19.103  24.950  1.00  0.00           O  
+HETATM 1970  H1  HOH A 657      15.025  19.391  24.984  1.00  0.00           H  
+HETATM 1971  H2  HOH A 657      13.858  18.999  25.865  1.00  0.00           H  
+HETATM 1972  O   HOH A 658      32.619  16.909  10.029  1.00  0.00           O  
+HETATM 1973  H1  HOH A 658      32.192  17.762  10.105  1.00  0.00           H  
+HETATM 1974  H2  HOH A 658      33.250  16.891  10.746  1.00  0.00           H  
+HETATM 1975  O   HOH A 659      44.394   9.465  31.936  1.00  0.00           O  
+HETATM 1976  H1  HOH A 659      43.613   9.755  32.407  1.00  0.00           H  
+HETATM 1977  H2  HOH A 659      45.102   9.537  32.573  1.00  0.00           H  
+HETATM 1978  O   HOH A 660      16.446  17.280   2.835  1.00  0.00           O  
+HETATM 1979  H1  HOH A 660      15.508  17.470   2.838  1.00  0.00           H  
+HETATM 1980  H2  HOH A 660      16.847  18.030   3.272  1.00  0.00           H  
+HETATM 1981  O   HOH A 661      43.675  22.346  10.713  1.00  0.00           O  
+HETATM 1982  H1  HOH A 661      43.911  22.137  11.617  1.00  0.00           H  
+HETATM 1983  H2  HOH A 661      43.199  23.172  10.772  1.00  0.00           H  
+HETATM 1984  O   HOH A 662      34.447  23.706   7.240  1.00  0.00           O  
+HETATM 1985  H1  HOH A 662      33.821  23.356   6.606  1.00  0.00           H  
+HETATM 1986  H2  HOH A 662      34.699  24.557   6.886  1.00  0.00           H  
+HETATM 1987  O   HOH A 663      19.789  42.639   9.762  1.00  0.00           O  
+HETATM 1988  H1  HOH A 663      19.425  43.377   9.272  1.00  0.00           H  
+HETATM 1989  H2  HOH A 663      19.173  41.923   9.614  1.00  0.00           H  
+HETATM 1990  O   HOH A 664      41.258  30.412   1.062  1.00  0.00           O  
+HETATM 1991  H1  HOH A 664      41.181  29.458   1.078  1.00  0.00           H  
+HETATM 1992  H2  HOH A 664      40.506  30.707   0.553  1.00  0.00           H  
+HETATM 1993  O   HOH A 665      14.100  23.114   1.638  1.00  0.00           O  
+HETATM 1994  H1  HOH A 665      14.346  23.584   0.841  1.00  0.00           H  
+HETATM 1995  H2  HOH A 665      13.245  23.471   1.874  1.00  0.00           H  
+HETATM 1996  O   HOH A 666      48.735  33.295  11.400  1.00  0.00           O  
+HETATM 1997  H1  HOH A 666      47.813  33.438  11.185  1.00  0.00           H  
+HETATM 1998  H2  HOH A 666      48.762  33.290  12.355  1.00  0.00           H  
+HETATM 1999  O   HOH A 667      34.142  45.470  21.182  1.00  0.00           O  
+HETATM 2000  H1  HOH A 667      33.474  44.989  21.673  1.00  0.00           H  
+HETATM 2001  H2  HOH A 667      34.508  44.826  20.579  1.00  0.00           H  
+HETATM 2002  O   HOH A 668      49.395  13.527  13.754  1.00  0.00           O  
+HETATM 2003  H1  HOH A 668      48.604  13.581  14.291  1.00  0.00           H  
+HETATM 2004  H2  HOH A 668      50.000  12.996  14.267  1.00  0.00           H  
+HETATM 2005  O   HOH A 669       4.646  42.040  30.148  1.00  0.00           O  
+HETATM 2006  H1  HOH A 669       4.424  41.170  30.479  1.00  0.00           H  
+HETATM 2007  H2  HOH A 669       5.236  42.406  30.805  1.00  0.00           H  
+HETATM 2008  O   HOH A 670      42.249  41.283  10.648  1.00  0.00           O  
+HETATM 2009  H1  HOH A 670      42.066  42.061  10.122  1.00  0.00           H  
+HETATM 2010  H2  HOH A 670      42.874  40.782  10.128  1.00  0.00           H  
+HETATM 2011  O   HOH A 671      10.918  47.742  25.071  1.00  0.00           O  
+HETATM 2012  H1  HOH A 671      11.644  47.118  25.082  1.00  0.00           H  
+HETATM 2013  H2  HOH A 671      10.305  47.387  24.430  1.00  0.00           H  
+HETATM 2014  O   HOH A 672      14.830  31.879  14.002  1.00  0.00           O  
+HETATM 2015  H1  HOH A 672      14.247  32.323  13.385  1.00  0.00           H  
+HETATM 2016  H2  HOH A 672      15.707  32.017  13.648  1.00  0.00           H  
+HETATM 2017  O   HOH A 673      36.408  43.215  14.447  1.00  0.00           O  
+HETATM 2018  H1  HOH A 673      36.228  44.155  14.407  1.00  0.00           H  
+HETATM 2019  H2  HOH A 673      36.074  42.942  15.300  1.00  0.00           H  
+HETATM 2020  O   HOH A 674      11.124   7.801  14.731  1.00  0.00           O  
+HETATM 2021  H1  HOH A 674      10.581   7.221  15.266  1.00  0.00           H  
+HETATM 2022  H2  HOH A 674      10.566   8.555  14.548  1.00  0.00           H  
+HETATM 2023  O   HOH A 675       3.642   8.864  46.911  1.00  0.00           O  
+HETATM 2024  H1  HOH A 675       3.802   9.725  46.525  1.00  0.00           H  
+HETATM 2025  H2  HOH A 675       4.141   8.259  46.365  1.00  0.00           H  
+HETATM 2026  O   HOH A 676      29.457  37.642   0.515  1.00  0.00           O  
+HETATM 2027  H1  HOH A 676      30.227  37.504   1.068  1.00  0.00           H  
+HETATM 2028  H2  HOH A 676      28.754  37.847   1.128  1.00  0.00           H  
+HETATM 2029  O   HOH A 677      36.426   2.248   1.135  1.00  0.00           O  
+HETATM 2030  H1  HOH A 677      36.324   2.987   1.735  1.00  0.00           H  
+HETATM 2031  H2  HOH A 677      36.363   2.634   0.264  1.00  0.00           H  
+HETATM 2032  O   HOH A 678      12.113  29.214  45.641  1.00  0.00           O  
+HETATM 2033  H1  HOH A 678      11.274  29.624  45.430  1.00  0.00           H  
+HETATM 2034  H2  HOH A 678      11.885  28.458  46.178  1.00  0.00           H  
+HETATM 2035  O   HOH A 679      33.435  17.217  47.799  1.00  0.00           O  
+HETATM 2036  H1  HOH A 679      32.995  16.443  48.152  1.00  0.00           H  
+HETATM 2037  H2  HOH A 679      34.163  17.374  48.397  1.00  0.00           H  
+HETATM 2038  O   HOH A 680      40.136  47.789  19.151  1.00  0.00           O  
+HETATM 2039  H1  HOH A 680      40.572  47.071  18.691  1.00  0.00           H  
+HETATM 2040  H2  HOH A 680      40.842  48.258  19.592  1.00  0.00           H  
+HETATM 2041  O   HOH A 681      35.510   1.256  17.497  1.00  0.00           O  
+HETATM 2042  H1  HOH A 681      35.673   2.146  17.810  1.00  0.00           H  
+HETATM 2043  H2  HOH A 681      34.760   1.339  16.911  1.00  0.00           H  
+HETATM 2044  O   HOH A 682      12.129  46.367  20.203  1.00  0.00           O  
+HETATM 2045  H1  HOH A 682      12.668  45.583  20.100  1.00  0.00           H  
+HETATM 2046  H2  HOH A 682      11.368  46.074  20.701  1.00  0.00           H  
+HETATM 2047  O   HOH A 683      17.849  41.719  28.580  1.00  0.00           O  
+HETATM 2048  H1  HOH A 683      17.149  41.542  29.209  1.00  0.00           H  
+HETATM 2049  H2  HOH A 683      18.609  41.257  28.928  1.00  0.00           H  
+HETATM 2050  O   HOH A 684      45.785   2.292  14.024  1.00  0.00           O  
+HETATM 2051  H1  HOH A 684      45.894   2.895  14.760  1.00  0.00           H  
+HETATM 2052  H2  HOH A 684      45.506   1.471  14.425  1.00  0.00           H  
+HETATM 2053  O   HOH A 685      44.260  30.365  17.182  1.00  0.00           O  
+HETATM 2054  H1  HOH A 685      43.406  30.446  17.607  1.00  0.00           H  
+HETATM 2055  H2  HOH A 685      44.868  30.180  17.896  1.00  0.00           H  
+HETATM 2056  O   HOH A 686       2.593  37.561  14.972  1.00  0.00           O  
+HETATM 2057  H1  HOH A 686       2.494  37.608  14.021  1.00  0.00           H  
+HETATM 2058  H2  HOH A 686       3.477  37.227  15.107  1.00  0.00           H  
+HETATM 2059  O   HOH A 687      13.298  49.057  36.507  1.00  0.00           O  
+HETATM 2060  H1  HOH A 687      13.999  48.984  35.860  1.00  0.00           H  
+HETATM 2061  H2  HOH A 687      12.674  48.375  36.264  1.00  0.00           H  
+HETATM 2062  O   HOH A 688      39.340  28.871  29.028  1.00  0.00           O  
+HETATM 2063  H1  HOH A 688      39.473  28.233  28.327  1.00  0.00           H  
+HETATM 2064  H2  HOH A 688      40.162  28.871  29.515  1.00  0.00           H  
+HETATM 2065  O   HOH A 689       5.437  20.777  43.524  1.00  0.00           O  
+HETATM 2066  H1  HOH A 689       4.544  21.020  43.282  1.00  0.00           H  
+HETATM 2067  H2  HOH A 689       5.974  21.066  42.789  1.00  0.00           H  
+HETATM 2068  O   HOH A 690      21.134  40.858  39.231  1.00  0.00           O  
+HETATM 2069  H1  HOH A 690      22.083  40.980  39.186  1.00  0.00           H  
+HETATM 2070  H2  HOH A 690      20.920  40.344  38.455  1.00  0.00           H  
+HETATM 2071  O   HOH A 691      28.054  33.032  32.575  1.00  0.00           O  
+HETATM 2072  H1  HOH A 691      27.871  33.968  32.493  1.00  0.00           H  
+HETATM 2073  H2  HOH A 691      28.802  32.881  31.999  1.00  0.00           H  
+HETATM 2074  O   HOH A 692      20.746  29.309  37.555  1.00  0.00           O  
+HETATM 2075  H1  HOH A 692      21.374  29.765  38.115  1.00  0.00           H  
+HETATM 2076  H2  HOH A 692      19.894  29.658  37.812  1.00  0.00           H  
+HETATM 2077  O   HOH A 693      22.164  26.905  -0.023  1.00  0.00           O  
+HETATM 2078  H1  HOH A 693      22.214  26.092   0.481  1.00  0.00           H  
+HETATM 2079  H2  HOH A 693      22.882  27.440   0.311  1.00  0.00           H  
+HETATM 2080  O   HOH A 694       1.390   1.849  21.138  1.00  0.00           O  
+HETATM 2081  H1  HOH A 694       2.310   1.925  21.394  1.00  0.00           H  
+HETATM 2082  H2  HOH A 694       1.203   2.658  20.666  1.00  0.00           H  
+HETATM 2083  O   HOH A 695       8.995  15.955   1.329  1.00  0.00           O  
+HETATM 2084  H1  HOH A 695       8.206  16.224   1.799  1.00  0.00           H  
+HETATM 2085  H2  HOH A 695       9.471  16.768   1.170  1.00  0.00           H  
+HETATM 2086  O   HOH A 696      45.806  23.015   6.976  1.00  0.00           O  
+HETATM 2087  H1  HOH A 696      45.235  23.450   6.342  1.00  0.00           H  
+HETATM 2088  H2  HOH A 696      45.212  22.526   7.541  1.00  0.00           H  
+HETATM 2089  O   HOH A 697      48.670   2.953   0.673  1.00  0.00           O  
+HETATM 2090  H1  HOH A 697      47.968   2.824   0.036  1.00  0.00           H  
+HETATM 2091  H2  HOH A 697      49.041   3.806   0.455  1.00  0.00           H  
+HETATM 2092  O   HOH A 698      44.944  37.743  46.113  1.00  0.00           O  
+HETATM 2093  H1  HOH A 698      44.381  36.983  46.260  1.00  0.00           H  
+HETATM 2094  H2  HOH A 698      45.475  37.808  46.904  1.00  0.00           H  
+HETATM 2095  O   HOH A 699      12.933  37.517  46.487  1.00  0.00           O  
+HETATM 2096  H1  HOH A 699      12.997  38.367  46.052  1.00  0.00           H  
+HETATM 2097  H2  HOH A 699      12.866  37.726  47.417  1.00  0.00           H  
+HETATM 2098  O   HOH A 700       5.759   9.682  12.948  1.00  0.00           O  
+HETATM 2099  H1  HOH A 700       5.645   8.740  12.819  1.00  0.00           H  
+HETATM 2100  H2  HOH A 700       5.029  10.080  12.477  1.00  0.00           H  
+HETATM 2101  O   HOH A 701      39.652   7.766   7.707  1.00  0.00           O  
+HETATM 2102  H1  HOH A 701      40.297   7.447   7.075  1.00  0.00           H  
+HETATM 2103  H2  HOH A 701      38.814   7.441   7.382  1.00  0.00           H  
+HETATM 2104  O   HOH A 702      39.882   8.929  20.645  1.00  0.00           O  
+HETATM 2105  H1  HOH A 702      40.451   9.698  20.643  1.00  0.00           H  
+HETATM 2106  H2  HOH A 702      39.332   9.033  19.871  1.00  0.00           H  
+HETATM 2107  O   HOH A 703      39.042  48.120  30.826  1.00  0.00           O  
+HETATM 2108  H1  HOH A 703      39.528  47.462  31.324  1.00  0.00           H  
+HETATM 2109  H2  HOH A 703      39.689  48.506  30.239  1.00  0.00           H  
+HETATM 2110  O   HOH A 704      44.162  29.503  14.244  1.00  0.00           O  
+HETATM 2111  H1  HOH A 704      43.396  28.946  14.105  1.00  0.00           H  
+HETATM 2112  H2  HOH A 704      44.341  29.437  15.180  1.00  0.00           H  
+HETATM 2113  O   HOH A 705      31.796   2.870  11.342  1.00  0.00           O  
+HETATM 2114  H1  HOH A 705      31.765   1.914  11.321  1.00  0.00           H  
+HETATM 2115  H2  HOH A 705      31.310   3.111  12.128  1.00  0.00           H  
+HETATM 2116  O   HOH A 706       9.025  43.826  25.656  1.00  0.00           O  
+HETATM 2117  H1  HOH A 706       9.229  43.897  26.589  1.00  0.00           H  
+HETATM 2118  H2  HOH A 706       8.389  44.520  25.494  1.00  0.00           H  
+HETATM 2119  O   HOH A 707      49.995  32.335  45.900  1.00  0.00           O  
+HETATM 2120  H1  HOH A 707      49.798  33.247  46.114  1.00  0.00           H  
+HETATM 2121  H2  HOH A 707      49.765  31.847  46.689  1.00  0.00           H  
+HETATM 2122  O   HOH A 708      31.609  36.653  45.847  1.00  0.00           O  
+HETATM 2123  H1  HOH A 708      31.496  36.576  46.795  1.00  0.00           H  
+HETATM 2124  H2  HOH A 708      30.999  37.342  45.588  1.00  0.00           H  
+HETATM 2125  O   HOH A 709      49.993  37.560  44.753  1.00  0.00           O  
+HETATM 2126  H1  HOH A 709      49.623  37.816  45.598  1.00  0.00           H  
+HETATM 2127  H2  HOH A 709      49.802  36.627  44.679  1.00  0.00           H  
+HETATM 2128  O   HOH A 710      48.477  23.282  29.410  1.00  0.00           O  
+HETATM 2129  H1  HOH A 710      48.121  23.246  28.522  1.00  0.00           H  
+HETATM 2130  H2  HOH A 710      48.112  22.516  29.848  1.00  0.00           H  
+HETATM 2131  O   HOH A 711      19.313  33.898  13.779  1.00  0.00           O  
+HETATM 2132  H1  HOH A 711      19.940  34.500  14.181  1.00  0.00           H  
+HETATM 2133  H2  HOH A 711      18.628  34.463  13.426  1.00  0.00           H  
+HETATM 2134  O   HOH A 712       0.916  28.309  27.775  1.00  0.00           O  
+HETATM 2135  H1  HOH A 712       0.195  28.585  27.209  1.00  0.00           H  
+HETATM 2136  H2  HOH A 712       1.699  28.663  27.358  1.00  0.00           H  
+HETATM 2137  O   HOH A 713      46.073   0.270  45.689  1.00  0.00           O  
+HETATM 2138  H1  HOH A 713      46.796   0.140  45.075  1.00  0.00           H  
+HETATM 2139  H2  HOH A 713      46.491   0.341  46.545  1.00  0.00           H  
+HETATM 2140  O   HOH A 714      33.502  16.407  34.473  1.00  0.00           O  
+HETATM 2141  H1  HOH A 714      32.762  16.998  34.336  1.00  0.00           H  
+HETATM 2142  H2  HOH A 714      33.111  15.608  34.824  1.00  0.00           H  
+HETATM 2143  O   HOH A 715      37.744  48.653  19.725  1.00  0.00           O  
+HETATM 2144  H1  HOH A 715      37.757  47.704  19.851  1.00  0.00           H  
+HETATM 2145  H2  HOH A 715      37.379  48.776  18.851  1.00  0.00           H  
+HETATM 2146  O   HOH A 716      43.778  26.954   8.389  1.00  0.00           O  
+HETATM 2147  H1  HOH A 716      43.308  26.270   8.867  1.00  0.00           H  
+HETATM 2148  H2  HOH A 716      44.389  27.318   9.027  1.00  0.00           H  
+HETATM 2149  O   HOH A 717      14.459  15.926  17.768  1.00  0.00           O  
+HETATM 2150  H1  HOH A 717      13.685  16.233  17.294  1.00  0.00           H  
+HETATM 2151  H2  HOH A 717      15.186  16.408  17.379  1.00  0.00           H  
+HETATM 2152  O   HOH A 718      41.233   4.813  37.109  1.00  0.00           O  
+HETATM 2153  H1  HOH A 718      41.053   5.561  36.540  1.00  0.00           H  
+HETATM 2154  H2  HOH A 718      42.086   4.491  36.823  1.00  0.00           H  
+HETATM 2155  O   HOH A 719       8.999  41.126  44.282  1.00  0.00           O  
+HETATM 2156  H1  HOH A 719       9.135  41.846  44.897  1.00  0.00           H  
+HETATM 2157  H2  HOH A 719       8.255  40.643  44.635  1.00  0.00           H  
+HETATM 2158  O   HOH A 720      48.749  41.768  39.496  1.00  0.00           O  
+HETATM 2159  H1  HOH A 720      48.447  41.723  40.403  1.00  0.00           H  
+HETATM 2160  H2  HOH A 720      48.016  41.437  38.981  1.00  0.00           H  
+HETATM 2161  O   HOH A 721      27.472  47.130  46.836  1.00  0.00           O  
+HETATM 2162  H1  HOH A 721      27.389  46.873  47.755  1.00  0.00           H  
+HETATM 2163  H2  HOH A 721      27.625  46.311  46.369  1.00  0.00           H  
+HETATM 2164  O   HOH A 722      17.579  14.773  32.164  1.00  0.00           O  
+HETATM 2165  H1  HOH A 722      18.198  15.151  32.790  1.00  0.00           H  
+HETATM 2166  H2  HOH A 722      17.338  15.501  31.594  1.00  0.00           H  
+HETATM 2167  O   HOH A 723      41.820   4.168  45.855  1.00  0.00           O  
+HETATM 2168  H1  HOH A 723      41.878   4.123  46.809  1.00  0.00           H  
+HETATM 2169  H2  HOH A 723      41.965   5.090  45.647  1.00  0.00           H  
+HETATM 2170  O   HOH A 724      20.008  26.275  34.315  1.00  0.00           O  
+HETATM 2171  H1  HOH A 724      20.760  26.061  34.867  1.00  0.00           H  
+HETATM 2172  H2  HOH A 724      20.207  27.139  33.959  1.00  0.00           H  
+HETATM 2173  O   HOH A 725      18.305  11.773  32.788  1.00  0.00           O  
+HETATM 2174  H1  HOH A 725      18.084  11.292  33.586  1.00  0.00           H  
+HETATM 2175  H2  HOH A 725      19.187  12.106  32.943  1.00  0.00           H  
+HETATM 2176  O   HOH A 726      12.355  47.687  30.524  1.00  0.00           O  
+HETATM 2177  H1  HOH A 726      12.415  48.450  31.100  1.00  0.00           H  
+HETATM 2178  H2  HOH A 726      11.782  47.966  29.812  1.00  0.00           H  
+HETATM 2179  O   HOH A 727      17.088   5.550   3.148  1.00  0.00           O  
+HETATM 2180  H1  HOH A 727      16.904   6.486   3.233  1.00  0.00           H  
+HETATM 2181  H2  HOH A 727      17.342   5.274   4.027  1.00  0.00           H  
+HETATM 2182  O   HOH A 728       1.148  21.615  43.500  1.00  0.00           O  
+HETATM 2183  H1  HOH A 728       2.051  21.742  43.210  1.00  0.00           H  
+HETATM 2184  H2  HOH A 728       0.702  21.238  42.743  1.00  0.00           H  
+HETATM 2185  O   HOH A 729       4.538  13.083  46.799  1.00  0.00           O  
+HETATM 2186  H1  HOH A 729       3.954  12.907  46.061  1.00  0.00           H  
+HETATM 2187  H2  HOH A 729       4.522  12.279  47.316  1.00  0.00           H  
+HETATM 2188  O   HOH A 730      32.061  36.172   9.879  1.00  0.00           O  
+HETATM 2189  H1  HOH A 730      32.704  36.761   9.484  1.00  0.00           H  
+HETATM 2190  H2  HOH A 730      32.309  35.302   9.573  1.00  0.00           H  
+HETATM 2191  O   HOH A 731      38.527  36.455  13.944  1.00  0.00           O  
+HETATM 2192  H1  HOH A 731      39.473  36.477  13.804  1.00  0.00           H  
+HETATM 2193  H2  HOH A 731      38.190  37.190  13.435  1.00  0.00           H  
+HETATM 2194  O   HOH A 732      30.308  31.432  37.421  1.00  0.00           O  
+HETATM 2195  H1  HOH A 732      30.323  32.287  37.853  1.00  0.00           H  
+HETATM 2196  H2  HOH A 732      29.439  31.083  37.605  1.00  0.00           H  
+HETATM 2197  O   HOH A 733      41.130  31.712  35.138  1.00  0.00           O  
+HETATM 2198  H1  HOH A 733      41.730  31.286  35.751  1.00  0.00           H  
+HETATM 2199  H2  HOH A 733      41.697  32.083  34.465  1.00  0.00           H  
+HETATM 2200  O   HOH A 734      40.599  42.231  15.884  1.00  0.00           O  
+HETATM 2201  H1  HOH A 734      40.236  41.346  15.839  1.00  0.00           H  
+HETATM 2202  H2  HOH A 734      41.218  42.202  16.611  1.00  0.00           H  
+HETATM 2203  O   HOH A 735      41.181   9.986  34.642  1.00  0.00           O  
+HETATM 2204  H1  HOH A 735      41.053   9.250  35.240  1.00  0.00           H  
+HETATM 2205  H2  HOH A 735      42.033  10.346  34.881  1.00  0.00           H  
+HETATM 2206  O   HOH A 736      19.262  10.420  15.110  1.00  0.00           O  
+HETATM 2207  H1  HOH A 736      18.321  10.593  15.072  1.00  0.00           H  
+HETATM 2208  H2  HOH A 736      19.634  10.953  14.410  1.00  0.00           H  
+HETATM 2209  O   HOH A 737       3.639   7.841  49.619  1.00  0.00           O  
+HETATM 2210  H1  HOH A 737       3.107   8.542  49.242  1.00  0.00           H  
+HETATM 2211  H2  HOH A 737       3.061   7.081  49.635  1.00  0.00           H  
+HETATM 2212  O   HOH A 738      40.257  22.642  27.615  1.00  0.00           O  
+HETATM 2213  H1  HOH A 738      39.933  22.054  28.298  1.00  0.00           H  
+HETATM 2214  H2  HOH A 738      39.878  23.492  27.828  1.00  0.00           H  
+HETATM 2215  O   HOH A 739      44.675  40.151  31.329  1.00  0.00           O  
+HETATM 2216  H1  HOH A 739      44.528  40.877  30.723  1.00  0.00           H  
+HETATM 2217  H2  HOH A 739      45.341  39.613  30.906  1.00  0.00           H  
+HETATM 2218  O   HOH A 740       1.095   5.808  29.999  1.00  0.00           O  
+HETATM 2219  H1  HOH A 740       1.880   6.300  30.244  1.00  0.00           H  
+HETATM 2220  H2  HOH A 740       0.367   6.359  30.281  1.00  0.00           H  
+HETATM 2221  O   HOH A 741      25.737  11.787  32.253  1.00  0.00           O  
+HETATM 2222  H1  HOH A 741      25.360  12.083  31.424  1.00  0.00           H  
+HETATM 2223  H2  HOH A 741      26.678  11.920  32.152  1.00  0.00           H  
+HETATM 2224  O   HOH A 742      22.313   7.993  30.512  1.00  0.00           O  
+HETATM 2225  H1  HOH A 742      23.077   7.447  30.701  1.00  0.00           H  
+HETATM 2226  H2  HOH A 742      22.155   8.475  31.322  1.00  0.00           H  
+HETATM 2227  O   HOH A 743      37.368  27.126  40.997  1.00  0.00           O  
+HETATM 2228  H1  HOH A 743      37.213  27.505  40.131  1.00  0.00           H  
+HETATM 2229  H2  HOH A 743      36.683  27.498  41.549  1.00  0.00           H  
+HETATM 2230  O   HOH A 744       6.312  35.029  13.696  1.00  0.00           O  
+HETATM 2231  H1  HOH A 744       5.676  34.390  13.372  1.00  0.00           H  
+HETATM 2232  H2  HOH A 744       6.191  35.031  14.643  1.00  0.00           H  
+HETATM 2233  O   HOH A 745       8.069  11.443  24.316  1.00  0.00           O  
+HETATM 2234  H1  HOH A 745       7.546  10.730  24.685  1.00  0.00           H  
+HETATM 2235  H2  HOH A 745       8.904  11.038  24.090  1.00  0.00           H  
+HETATM 2236  O   HOH A 746      43.433  22.032  37.973  1.00  0.00           O  
+HETATM 2237  H1  HOH A 746      42.798  21.337  38.146  1.00  0.00           H  
+HETATM 2238  H2  HOH A 746      42.929  22.717  37.537  1.00  0.00           H  
+HETATM 2239  O   HOH A 747       8.734   8.072  34.721  1.00  0.00           O  
+HETATM 2240  H1  HOH A 747       8.860   8.782  34.090  1.00  0.00           H  
+HETATM 2241  H2  HOH A 747       9.428   7.447  34.522  1.00  0.00           H  
+HETATM 2242  O   HOH A 748       3.587  44.151  47.569  1.00  0.00           O  
+HETATM 2243  H1  HOH A 748       3.093  44.805  47.074  1.00  0.00           H  
+HETATM 2244  H2  HOH A 748       2.920  43.620  48.000  1.00  0.00           H  
+HETATM 2245  O   HOH A 749      42.549  24.984  22.501  1.00  0.00           O  
+HETATM 2246  H1  HOH A 749      41.697  24.837  22.913  1.00  0.00           H  
+HETATM 2247  H2  HOH A 749      43.116  24.310  22.871  1.00  0.00           H  
+HETATM 2248  O   HOH A 750       3.746   7.573  41.349  1.00  0.00           O  
+HETATM 2249  H1  HOH A 750       2.799   7.703  41.306  1.00  0.00           H  
+HETATM 2250  H2  HOH A 750       3.863   6.851  41.964  1.00  0.00           H  
+HETATM 2251  O   HOH A 751      42.713  33.122  46.818  1.00  0.00           O  
+HETATM 2252  H1  HOH A 751      43.509  33.150  47.349  1.00  0.00           H  
+HETATM 2253  H2  HOH A 751      42.569  34.028  46.551  1.00  0.00           H  
+HETATM 2254  O   HOH A 752      44.296  19.826   5.417  1.00  0.00           O  
+HETATM 2255  H1  HOH A 752      43.853  20.639   5.660  1.00  0.00           H  
+HETATM 2256  H2  HOH A 752      43.624  19.306   4.979  1.00  0.00           H  
+HETATM 2257  O   HOH A 753      39.198   1.703   4.425  1.00  0.00           O  
+HETATM 2258  H1  HOH A 753      39.720   1.728   5.228  1.00  0.00           H  
+HETATM 2259  H2  HOH A 753      38.579   2.424   4.518  1.00  0.00           H  
+HETATM 2260  O   HOH A 754      37.647  19.930  28.224  1.00  0.00           O  
+HETATM 2261  H1  HOH A 754      38.250  19.374  27.731  1.00  0.00           H  
+HETATM 2262  H2  HOH A 754      37.103  20.347  27.558  1.00  0.00           H  
+HETATM 2263  O   HOH A 755      24.846   6.093  15.324  1.00  0.00           O  
+HETATM 2264  H1  HOH A 755      24.338   5.350  15.650  1.00  0.00           H  
+HETATM 2265  H2  HOH A 755      25.688   6.024  15.769  1.00  0.00           H  
+HETATM 2266  O   HOH A 756      21.785   9.006  39.563  1.00  0.00           O  
+HETATM 2267  H1  HOH A 756      22.397   8.626  38.932  1.00  0.00           H  
+HETATM 2268  H2  HOH A 756      20.920   8.769  39.233  1.00  0.00           H  
+HETATM 2269  O   HOH A 757       3.785  34.422  16.587  1.00  0.00           O  
+HETATM 2270  H1  HOH A 757       3.163  34.072  15.948  1.00  0.00           H  
+HETATM 2271  H2  HOH A 757       4.618  34.011  16.362  1.00  0.00           H  
+HETATM 2272  O   HOH A 758      23.242  28.769  43.391  1.00  0.00           O  
+HETATM 2273  H1  HOH A 758      22.861  28.756  44.269  1.00  0.00           H  
+HETATM 2274  H2  HOH A 758      23.233  29.690  43.137  1.00  0.00           H  
+HETATM 2275  O   HOH A 759      14.099  15.526   6.194  1.00  0.00           O  
+HETATM 2276  H1  HOH A 759      15.000  15.457   6.512  1.00  0.00           H  
+HETATM 2277  H2  HOH A 759      13.854  14.632   5.966  1.00  0.00           H  
+HETATM 2278  O   HOH A 760       7.070  26.881  10.724  1.00  0.00           O  
+HETATM 2279  H1  HOH A 760       7.067  27.126   9.798  1.00  0.00           H  
+HETATM 2280  H2  HOH A 760       7.882  26.392  10.842  1.00  0.00           H  
+HETATM 2281  O   HOH A 761      29.994  22.484  46.453  1.00  0.00           O  
+HETATM 2282  H1  HOH A 761      30.185  23.377  46.741  1.00  0.00           H  
+HETATM 2283  H2  HOH A 761      30.068  21.954  47.245  1.00  0.00           H  
+HETATM 2284  O   HOH A 762      14.774  11.032   0.627  1.00  0.00           O  
+HETATM 2285  H1  HOH A 762      15.688  11.271   0.475  1.00  0.00           H  
+HETATM 2286  H2  HOH A 762      14.647  10.230   0.124  1.00  0.00           H  
+HETATM 2287  O   HOH A 763      22.597   6.120  34.268  1.00  0.00           O  
+HETATM 2288  H1  HOH A 763      21.990   5.936  34.986  1.00  0.00           H  
+HETATM 2289  H2  HOH A 763      23.464   6.059  34.664  1.00  0.00           H  
+HETATM 2290  O   HOH A 764      39.941  28.839  40.629  1.00  0.00           O  
+HETATM 2291  H1  HOH A 764      39.999  28.743  41.579  1.00  0.00           H  
+HETATM 2292  H2  HOH A 764      39.624  29.729  40.494  1.00  0.00           H  
+HETATM 2293  O   HOH A 765      35.552  39.265  46.701  1.00  0.00           O  
+HETATM 2294  H1  HOH A 765      34.769  39.454  47.218  1.00  0.00           H  
+HETATM 2295  H2  HOH A 765      35.984  38.554  47.169  1.00  0.00           H  
+HETATM 2296  O   HOH A 766      20.728  39.373  31.026  1.00  0.00           O  
+HETATM 2297  H1  HOH A 766      20.048  39.977  30.727  1.00  0.00           H  
+HETATM 2298  H2  HOH A 766      21.489  39.581  30.487  1.00  0.00           H  
+HETATM 2299  O   HOH A 767       6.891   2.215  36.256  1.00  0.00           O  
+HETATM 2300  H1  HOH A 767       6.018   1.873  36.451  1.00  0.00           H  
+HETATM 2301  H2  HOH A 767       6.926   3.057  36.704  1.00  0.00           H  
+HETATM 2302  O   HOH A 768      38.639  18.167  31.458  1.00  0.00           O  
+HETATM 2303  H1  HOH A 768      38.651  17.546  32.187  1.00  0.00           H  
+HETATM 2304  H2  HOH A 768      39.290  17.830  30.844  1.00  0.00           H  
+HETATM 2305  O   HOH A 769      20.167  23.398  32.250  1.00  0.00           O  
+HETATM 2306  H1  HOH A 769      20.022  22.914  33.064  1.00  0.00           H  
+HETATM 2307  H2  HOH A 769      20.654  22.793  31.693  1.00  0.00           H  
+HETATM 2308  O   HOH A 770      31.153  16.124  22.638  1.00  0.00           O  
+HETATM 2309  H1  HOH A 770      32.050  16.180  22.309  1.00  0.00           H  
+HETATM 2310  H2  HOH A 770      31.104  16.791  23.320  1.00  0.00           H  
+HETATM 2311  O   HOH A 771      28.195  19.364  10.687  1.00  0.00           O  
+HETATM 2312  H1  HOH A 771      27.311  19.002  10.624  1.00  0.00           H  
+HETATM 2313  H2  HOH A 771      28.772  18.621  10.524  1.00  0.00           H  
+HETATM 2314  O   HOH A 772      31.712  40.095  40.571  1.00  0.00           O  
+HETATM 2315  H1  HOH A 772      32.197  40.167  41.393  1.00  0.00           H  
+HETATM 2316  H2  HOH A 772      31.290  39.239  40.613  1.00  0.00           H  
+HETATM 2317  O   HOH A 773      24.176   4.257  39.791  1.00  0.00           O  
+HETATM 2318  H1  HOH A 773      24.589   3.707  40.457  1.00  0.00           H  
+HETATM 2319  H2  HOH A 773      23.507   4.749  40.264  1.00  0.00           H  
+HETATM 2320  O   HOH A 774      49.291  37.439  18.696  1.00  0.00           O  
+HETATM 2321  H1  HOH A 774      48.578  37.843  19.190  1.00  0.00           H  
+HETATM 2322  H2  HOH A 774      49.080  36.507  18.686  1.00  0.00           H  
+HETATM 2323  O   HOH A 775      25.648   7.985   2.159  1.00  0.00           O  
+HETATM 2324  H1  HOH A 775      25.148   7.251   1.799  1.00  0.00           H  
+HETATM 2325  H2  HOH A 775      25.651   8.639   1.463  1.00  0.00           H  
+HETATM 2326  O   HOH A 776      48.633  47.040  49.497  1.00  0.00           O  
+HETATM 2327  H1  HOH A 776      48.026  47.462  48.888  1.00  0.00           H  
+HETATM 2328  H2  HOH A 776      48.692  46.137  49.192  1.00  0.00           H  
+HETATM 2329  O   HOH A 777      10.287  26.298  44.804  1.00  0.00           O  
+HETATM 2330  H1  HOH A 777      11.053  26.864  44.708  1.00  0.00           H  
+HETATM 2331  H2  HOH A 777       9.563  26.808  44.444  1.00  0.00           H  
+HETATM 2332  O   HOH A 778      24.342   7.056  27.777  1.00  0.00           O  
+HETATM 2333  H1  HOH A 778      24.951   6.702  27.128  1.00  0.00           H  
+HETATM 2334  H2  HOH A 778      23.511   6.623  27.590  1.00  0.00           H  
+HETATM 2335  O   HOH A 779      38.086  25.075  46.092  1.00  0.00           O  
+HETATM 2336  H1  HOH A 779      37.895  25.681  46.809  1.00  0.00           H  
+HETATM 2337  H2  HOH A 779      37.689  25.478  45.322  1.00  0.00           H  
+HETATM 2338  O   HOH A 780      14.670  25.725  18.637  1.00  0.00           O  
+HETATM 2339  H1  HOH A 780      14.660  26.394  17.952  1.00  0.00           H  
+HETATM 2340  H2  HOH A 780      15.403  25.157  18.409  1.00  0.00           H  
+HETATM 2341  O   HOH A 781       7.746  36.226  42.015  1.00  0.00           O  
+HETATM 2342  H1  HOH A 781       8.013  36.177  41.097  1.00  0.00           H  
+HETATM 2343  H2  HOH A 781       7.696  37.162  42.202  1.00  0.00           H  
+HETATM 2344  O   HOH A 782      30.020  36.058  20.388  1.00  0.00           O  
+HETATM 2345  H1  HOH A 782      30.303  36.787  19.836  1.00  0.00           H  
+HETATM 2346  H2  HOH A 782      30.812  35.775  20.841  1.00  0.00           H  
+HETATM 2347  O   HOH A 783      49.482  35.565  14.362  1.00  0.00           O  
+HETATM 2348  H1  HOH A 783      48.666  35.545  14.861  1.00  0.00           H  
+HETATM 2349  H2  HOH A 783      50.000  34.844  14.717  1.00  0.00           H  
+HETATM 2350  O   HOH A 784      24.885  30.962  25.217  1.00  0.00           O  
+HETATM 2351  H1  HOH A 784      24.459  31.227  26.032  1.00  0.00           H  
+HETATM 2352  H2  HOH A 784      25.488  30.268  25.474  1.00  0.00           H  
+HETATM 2353  O   HOH A 785      44.056  19.123  20.445  1.00  0.00           O  
+HETATM 2354  H1  HOH A 785      44.269  19.965  20.041  1.00  0.00           H  
+HETATM 2355  H2  HOH A 785      44.162  19.272  21.383  1.00  0.00           H  
+HETATM 2356  O   HOH A 786       3.635  19.810  30.958  1.00  0.00           O  
+HETATM 2357  H1  HOH A 786       4.078  19.157  31.500  1.00  0.00           H  
+HETATM 2358  H2  HOH A 786       2.825  19.385  30.682  1.00  0.00           H  
+HETATM 2359  O   HOH A 787      42.030  49.021   9.716  1.00  0.00           O  
+HETATM 2360  H1  HOH A 787      41.244  49.512   9.477  1.00  0.00           H  
+HETATM 2361  H2  HOH A 787      42.755  49.600   9.488  1.00  0.00           H  
+HETATM 2362  O   HOH A 788      42.792  20.505  25.915  1.00  0.00           O  
+HETATM 2363  H1  HOH A 788      41.954  20.135  25.636  1.00  0.00           H  
+HETATM 2364  H2  HOH A 788      42.673  21.451  25.847  1.00  0.00           H  
+HETATM 2365  O   HOH A 789       1.698  37.965  18.026  1.00  0.00           O  
+HETATM 2366  H1  HOH A 789       1.125  37.627  17.338  1.00  0.00           H  
+HETATM 2367  H2  HOH A 789       1.959  38.831  17.719  1.00  0.00           H  
+HETATM 2368  O   HOH A 790      19.801  45.575   5.682  1.00  0.00           O  
+HETATM 2369  H1  HOH A 790      19.263  46.315   5.964  1.00  0.00           H  
+HETATM 2370  H2  HOH A 790      19.443  44.823   6.151  1.00  0.00           H  
+HETATM 2371  O   HOH A 791      10.954  13.451  12.536  1.00  0.00           O  
+HETATM 2372  H1  HOH A 791      10.414  14.132  12.938  1.00  0.00           H  
+HETATM 2373  H2  HOH A 791      10.379  12.691  12.473  1.00  0.00           H  
+HETATM 2374  O   HOH A 792      32.430  17.781  44.103  1.00  0.00           O  
+HETATM 2375  H1  HOH A 792      31.671  17.325  44.467  1.00  0.00           H  
+HETATM 2376  H2  HOH A 792      32.060  18.515  43.615  1.00  0.00           H  
+HETATM 2377  O   HOH A 793      19.077  37.941  11.675  1.00  0.00           O  
+HETATM 2378  H1  HOH A 793      20.016  38.106  11.588  1.00  0.00           H  
+HETATM 2379  H2  HOH A 793      18.746  38.685  12.173  1.00  0.00           H  
+HETATM 2380  O   HOH A 794       6.145   9.037  43.707  1.00  0.00           O  
+HETATM 2381  H1  HOH A 794       6.933   9.384  44.126  1.00  0.00           H  
+HETATM 2382  H2  HOH A 794       6.106   8.124  43.985  1.00  0.00           H  
+HETATM 2383  O   HOH A 795       7.862  46.917   3.159  1.00  0.00           O  
+HETATM 2384  H1  HOH A 795       7.584  47.651   3.708  1.00  0.00           H  
+HETATM 2385  H2  HOH A 795       7.047  46.511   2.870  1.00  0.00           H  
+HETATM 2386  O   HOH A 796      25.993   3.899  17.079  1.00  0.00           O  
+HETATM 2387  H1  HOH A 796      25.214   3.508  17.475  1.00  0.00           H  
+HETATM 2388  H2  HOH A 796      26.565   4.101  17.818  1.00  0.00           H  
+HETATM 2389  O   HOH A 797      21.937  17.340  31.384  1.00  0.00           O  
+HETATM 2390  H1  HOH A 797      22.461  17.643  32.126  1.00  0.00           H  
+HETATM 2391  H2  HOH A 797      21.046  17.617  31.588  1.00  0.00           H  
+HETATM 2392  O   HOH A 798      34.981  35.106   3.891  1.00  0.00           O  
+HETATM 2393  H1  HOH A 798      34.783  34.312   3.396  1.00  0.00           H  
+HETATM 2394  H2  HOH A 798      34.724  35.822   3.313  1.00  0.00           H  
+HETATM 2395  O   HOH A 799      46.967  32.764  42.668  1.00  0.00           O  
+HETATM 2396  H1  HOH A 799      46.752  32.303  41.857  1.00  0.00           H  
+HETATM 2397  H2  HOH A 799      46.270  33.409  42.771  1.00  0.00           H  
+HETATM 2398  O   HOH A 800      39.012  13.461   7.096  1.00  0.00           O  
+HETATM 2399  H1  HOH A 800      38.509  12.686   6.844  1.00  0.00           H  
+HETATM 2400  H2  HOH A 800      39.810  13.411   6.573  1.00  0.00           H  
+HETATM 2401  O   HOH A 801       8.203  30.704  20.373  1.00  0.00           O  
+HETATM 2402  H1  HOH A 801       7.859  30.020  20.948  1.00  0.00           H  
+HETATM 2403  H2  HOH A 801       7.495  31.342  20.305  1.00  0.00           H  
+HETATM 2404  O   HOH A 802      46.303  38.507   8.775  1.00  0.00           O  
+HETATM 2405  H1  HOH A 802      46.516  39.370   9.131  1.00  0.00           H  
+HETATM 2406  H2  HOH A 802      45.685  38.684   8.068  1.00  0.00           H  
+HETATM 2407  O   HOH A 803      36.402  30.233  19.257  1.00  0.00           O  
+HETATM 2408  H1  HOH A 803      35.497  29.956  19.402  1.00  0.00           H  
+HETATM 2409  H2  HOH A 803      36.929  29.603  19.744  1.00  0.00           H  
+HETATM 2410  O   HOH A 804      12.414  43.206   3.052  1.00  0.00           O  
+HETATM 2411  H1  HOH A 804      13.127  42.588   3.217  1.00  0.00           H  
+HETATM 2412  H2  HOH A 804      12.525  43.464   2.139  1.00  0.00           H  
+HETATM 2413  O   HOH A 805      40.054  39.016  43.847  1.00  0.00           O  
+HETATM 2414  H1  HOH A 805      40.785  39.138  44.454  1.00  0.00           H  
+HETATM 2415  H2  HOH A 805      39.513  39.795  43.962  1.00  0.00           H  
+HETATM 2416  O   HOH A 806      39.828  43.519  28.902  1.00  0.00           O  
+HETATM 2417  H1  HOH A 806      40.180  44.405  28.985  1.00  0.00           H  
+HETATM 2418  H2  HOH A 806      38.894  43.643  28.743  1.00  0.00           H  
+HETATM 2419  O   HOH A 807      27.807   1.027   3.088  1.00  0.00           O  
+HETATM 2420  H1  HOH A 807      27.855   0.170   3.513  1.00  0.00           H  
+HETATM 2421  H2  HOH A 807      28.665   1.144   2.684  1.00  0.00           H  
+HETATM 2422  O   HOH A 808      20.718  27.039  26.802  1.00  0.00           O  
+HETATM 2423  H1  HOH A 808      21.266  27.701  26.379  1.00  0.00           H  
+HETATM 2424  H2  HOH A 808      21.024  26.208  26.444  1.00  0.00           H  
+HETATM 2425  O   HOH A 809      15.864   3.982  44.207  1.00  0.00           O  
+HETATM 2426  H1  HOH A 809      16.666   4.250  44.656  1.00  0.00           H  
+HETATM 2427  H2  HOH A 809      15.227   3.855  44.907  1.00  0.00           H  
+HETATM 2428  O   HOH A 810       7.489  26.389  48.726  1.00  0.00           O  
+HETATM 2429  H1  HOH A 810       7.305  26.814  49.564  1.00  0.00           H  
+HETATM 2430  H2  HOH A 810       7.331  25.461  48.885  1.00  0.00           H  
+HETATM 2431  O   HOH A 811      38.241  14.369  23.454  1.00  0.00           O  
+HETATM 2432  H1  HOH A 811      38.852  13.886  22.898  1.00  0.00           H  
+HETATM 2433  H2  HOH A 811      38.199  15.241  23.065  1.00  0.00           H  
+HETATM 2434  O   HOH A 812      28.542  38.933  21.683  1.00  0.00           O  
+HETATM 2435  H1  HOH A 812      28.048  39.060  22.493  1.00  0.00           H  
+HETATM 2436  H2  HOH A 812      29.316  39.485  21.782  1.00  0.00           H  
+HETATM 2437  O   HOH A 813      44.943  18.926   0.212  1.00  0.00           O  
+HETATM 2438  H1  HOH A 813      44.739  19.857   0.297  1.00  0.00           H  
+HETATM 2439  H2  HOH A 813      45.644  18.773   0.843  1.00  0.00           H  
+HETATM 2440  O   HOH A 814      11.270  40.986   6.911  1.00  0.00           O  
+HETATM 2441  H1  HOH A 814      11.969  40.990   7.565  1.00  0.00           H  
+HETATM 2442  H2  HOH A 814      10.624  41.605   7.244  1.00  0.00           H  
+HETATM 2443  O   HOH A 815       0.590  15.218  25.155  1.00  0.00           O  
+HETATM 2444  H1  HOH A 815       0.586  14.633  24.397  1.00  0.00           H  
+HETATM 2445  H2  HOH A 815       1.053  15.998  24.856  1.00  0.00           H  
+HETATM 2446  O   HOH A 816      44.299   5.399  25.542  1.00  0.00           O  
+HETATM 2447  H1  HOH A 816      45.187   5.244  25.219  1.00  0.00           H  
+HETATM 2448  H2  HOH A 816      43.764   4.738  25.105  1.00  0.00           H  
+HETATM 2449  O   HOH A 817      46.748  11.887  23.908  1.00  0.00           O  
+HETATM 2450  H1  HOH A 817      46.952  12.381  23.113  1.00  0.00           H  
+HETATM 2451  H2  HOH A 817      46.835  10.971  23.652  1.00  0.00           H  
+HETATM 2452  O   HOH A 818      20.090  11.905  39.445  1.00  0.00           O  
+HETATM 2453  H1  HOH A 818      19.747  12.290  40.252  1.00  0.00           H  
+HETATM 2454  H2  HOH A 818      20.958  12.292  39.343  1.00  0.00           H  
+HETATM 2455  O   HOH A 819       9.652  29.609  18.326  1.00  0.00           O  
+HETATM 2456  H1  HOH A 819      10.596  29.760  18.373  1.00  0.00           H  
+HETATM 2457  H2  HOH A 819       9.458  29.055  19.081  1.00  0.00           H  
+HETATM 2458  O   HOH A 820      26.957  23.795   6.142  1.00  0.00           O  
+HETATM 2459  H1  HOH A 820      27.462  24.608   6.167  1.00  0.00           H  
+HETATM 2460  H2  HOH A 820      27.249  23.355   5.346  1.00  0.00           H  
+HETATM 2461  O   HOH A 821      40.657  16.881  14.991  1.00  0.00           O  
+HETATM 2462  H1  HOH A 821      40.884  16.940  15.919  1.00  0.00           H  
+HETATM 2463  H2  HOH A 821      41.480  16.665  14.555  1.00  0.00           H  
+HETATM 2464  O   HOH A 822       8.205  35.544  16.937  1.00  0.00           O  
+HETATM 2465  H1  HOH A 822       7.375  35.973  17.143  1.00  0.00           H  
+HETATM 2466  H2  HOH A 822       7.974  34.630  16.783  1.00  0.00           H  
+HETATM 2467  O   HOH A 823       0.806  11.329  33.314  1.00  0.00           O  
+HETATM 2468  H1  HOH A 823       1.436  10.730  32.912  1.00  0.00           H  
+HETATM 2469  H2  HOH A 823       0.062  11.334  32.715  1.00  0.00           H  
+HETATM 2470  O   HOH A 824      36.996  23.151  43.647  1.00  0.00           O  
+HETATM 2471  H1  HOH A 824      37.465  22.405  43.271  1.00  0.00           H  
+HETATM 2472  H2  HOH A 824      37.549  23.906  43.454  1.00  0.00           H  
+HETATM 2473  O   HOH A 825      23.110  26.786  39.841  1.00  0.00           O  
+HETATM 2474  H1  HOH A 825      23.664  26.859  39.064  1.00  0.00           H  
+HETATM 2475  H2  HOH A 825      23.100  27.666  40.214  1.00  0.00           H  
+HETATM 2476  O   HOH A 826      33.749  42.420  36.860  1.00  0.00           O  
+HETATM 2477  H1  HOH A 826      34.705  42.383  36.867  1.00  0.00           H  
+HETATM 2478  H2  HOH A 826      33.491  41.865  36.126  1.00  0.00           H  
+HETATM 2479  O   HOH A 827      19.538  22.125  40.252  1.00  0.00           O  
+HETATM 2480  H1  HOH A 827      19.338  22.280  41.176  1.00  0.00           H  
+HETATM 2481  H2  HOH A 827      20.470  22.316  40.171  1.00  0.00           H  
+HETATM 2482  O   HOH A 828      31.324  46.078  14.973  1.00  0.00           O  
+HETATM 2483  H1  HOH A 828      31.362  46.846  15.542  1.00  0.00           H  
+HETATM 2484  H2  HOH A 828      31.824  46.327  14.198  1.00  0.00           H  
+HETATM 2485  O   HOH A 829      47.618  15.425  11.801  1.00  0.00           O  
+HETATM 2486  H1  HOH A 829      48.503  15.075  11.902  1.00  0.00           H  
+HETATM 2487  H2  HOH A 829      47.402  15.789  12.657  1.00  0.00           H  
+HETATM 2488  O   HOH A 830       1.306  42.810  28.641  1.00  0.00           O  
+HETATM 2489  H1  HOH A 830       1.841  43.602  28.593  1.00  0.00           H  
+HETATM 2490  H2  HOH A 830       1.842  42.186  29.127  1.00  0.00           H  
+HETATM 2491  O   HOH A 831      44.504  14.528  23.989  1.00  0.00           O  
+HETATM 2492  H1  HOH A 831      45.354  14.629  24.418  1.00  0.00           H  
+HETATM 2493  H2  HOH A 831      43.946  15.183  24.404  1.00  0.00           H  
+HETATM 2494  O   HOH A 832      22.472   6.670  24.711  1.00  0.00           O  
+HETATM 2495  H1  HOH A 832      22.831   7.212  25.414  1.00  0.00           H  
+HETATM 2496  H2  HOH A 832      21.548   6.569  24.932  1.00  0.00           H  
+HETATM 2497  O   HOH A 833      48.312  18.493  36.456  1.00  0.00           O  
+HETATM 2498  H1  HOH A 833      49.254  18.467  36.624  1.00  0.00           H  
+HETATM 2499  H2  HOH A 833      48.225  18.987  35.643  1.00  0.00           H  
+HETATM 2500  O   HOH A 834      45.938  28.285  16.488  1.00  0.00           O  
+HETATM 2501  H1  HOH A 834      46.051  27.464  16.008  1.00  0.00           H  
+HETATM 2502  H2  HOH A 834      46.624  28.272  17.154  1.00  0.00           H  
+HETATM 2503  O   HOH A 835       6.217  44.948  30.390  1.00  0.00           O  
+HETATM 2504  H1  HOH A 835       5.411  44.499  30.135  1.00  0.00           H  
+HETATM 2505  H2  HOH A 835       6.210  44.934  31.345  1.00  0.00           H  
+HETATM 2506  O   HOH A 836      17.963  22.725   3.997  1.00  0.00           O  
+HETATM 2507  H1  HOH A 836      17.237  22.161   3.727  1.00  0.00           H  
+HETATM 2508  H2  HOH A 836      18.679  22.495   3.408  1.00  0.00           H  
+HETATM 2509  O   HOH A 837      45.158  18.668  34.494  1.00  0.00           O  
+HETATM 2510  H1  HOH A 837      45.902  18.692  33.891  1.00  0.00           H  
+HETATM 2511  H2  HOH A 837      44.587  17.986  34.146  1.00  0.00           H  
+HETATM 2512  O   HOH A 838      10.259   1.629  29.640  1.00  0.00           O  
+HETATM 2513  H1  HOH A 838       9.585   1.711  28.965  1.00  0.00           H  
+HETATM 2514  H2  HOH A 838      10.977   1.169  29.210  1.00  0.00           H  
+HETATM 2515  O   HOH A 839      36.427  21.697  34.495  1.00  0.00           O  
+HETATM 2516  H1  HOH A 839      36.153  21.019  33.877  1.00  0.00           H  
+HETATM 2517  H2  HOH A 839      36.079  22.510  34.131  1.00  0.00           H  
+HETATM 2518  O   HOH A 840      43.233   4.973  42.939  1.00  0.00           O  
+HETATM 2519  H1  HOH A 840      43.845   4.307  43.252  1.00  0.00           H  
+HETATM 2520  H2  HOH A 840      43.502   5.775  43.383  1.00  0.00           H  
+HETATM 2521  O   HOH A 841      46.747   9.137  14.735  1.00  0.00           O  
+HETATM 2522  H1  HOH A 841      45.926   9.534  14.444  1.00  0.00           H  
+HETATM 2523  H2  HOH A 841      46.493   8.543  15.439  1.00  0.00           H  
+HETATM 2524  O   HOH A 842      46.824  12.292  44.166  1.00  0.00           O  
+HETATM 2525  H1  HOH A 842      47.407  12.219  44.922  1.00  0.00           H  
+HETATM 2526  H2  HOH A 842      45.987  12.572  44.532  1.00  0.00           H  
+HETATM 2527  O   HOH A 843       9.749  22.599   6.860  1.00  0.00           O  
+HETATM 2528  H1  HOH A 843       9.924  23.407   7.343  1.00  0.00           H  
+HETATM 2529  H2  HOH A 843       9.844  22.842   5.941  1.00  0.00           H  
+HETATM 2530  O   HOH A 844      48.084   2.213  20.654  1.00  0.00           O  
+HETATM 2531  H1  HOH A 844      47.839   3.138  20.634  1.00  0.00           H  
+HETATM 2532  H2  HOH A 844      48.718   2.115  19.946  1.00  0.00           H  
+HETATM 2533  O   HOH A 845      20.685  11.197  34.541  1.00  0.00           O  
+HETATM 2534  H1  HOH A 845      21.317  10.930  35.210  1.00  0.00           H  
+HETATM 2535  H2  HOH A 845      21.205  11.668  33.893  1.00  0.00           H  
+HETATM 2536  O   HOH A 846       9.962   1.878  37.010  1.00  0.00           O  
+HETATM 2537  H1  HOH A 846       9.618   2.611  36.500  1.00  0.00           H  
+HETATM 2538  H2  HOH A 846      10.739   1.594  36.532  1.00  0.00           H  
+HETATM 2539  O   HOH A 847       2.578  26.921  46.341  1.00  0.00           O  
+HETATM 2540  H1  HOH A 847       2.394  26.243  46.992  1.00  0.00           H  
+HETATM 2541  H2  HOH A 847       2.587  27.737  46.838  1.00  0.00           H  
+HETATM 2542  O   HOH A 848      20.485  24.161  12.334  1.00  0.00           O  
+HETATM 2543  H1  HOH A 848      21.328  24.566  12.129  1.00  0.00           H  
+HETATM 2544  H2  HOH A 848      19.863  24.586  11.746  1.00  0.00           H  
+HETATM 2545  O   HOH A 849      17.745   8.515  24.574  1.00  0.00           O  
+HETATM 2546  H1  HOH A 849      16.972   8.889  24.999  1.00  0.00           H  
+HETATM 2547  H2  HOH A 849      17.918   7.708  25.054  1.00  0.00           H  
+HETATM 2548  O   HOH A 850      33.574  19.614  44.778  1.00  0.00           O  
+HETATM 2549  H1  HOH A 850      33.934  19.653  43.892  1.00  0.00           H  
+HETATM 2550  H2  HOH A 850      33.622  20.514  45.098  1.00  0.00           H  
+HETATM 2551  O   HOH A 851      40.312  33.176  40.716  1.00  0.00           O  
+HETATM 2552  H1  HOH A 851      40.052  32.535  41.378  1.00  0.00           H  
+HETATM 2553  H2  HOH A 851      41.263  33.099  40.665  1.00  0.00           H  
+HETATM 2554  O   HOH A 852      48.923  47.609  27.240  1.00  0.00           O  
+HETATM 2555  H1  HOH A 852      48.792  46.826  26.704  1.00  0.00           H  
+HETATM 2556  H2  HOH A 852      48.130  48.126  27.109  1.00  0.00           H  
+HETATM 2557  O   HOH A 853      24.652  16.899  20.132  1.00  0.00           O  
+HETATM 2558  H1  HOH A 853      25.200  16.223  19.734  1.00  0.00           H  
+HETATM 2559  H2  HOH A 853      24.096  17.210  19.419  1.00  0.00           H  
+HETATM 2560  O   HOH A 854       2.622  46.693  40.304  1.00  0.00           O  
+HETATM 2561  H1  HOH A 854       2.908  47.371  40.916  1.00  0.00           H  
+HETATM 2562  H2  HOH A 854       1.749  46.448  40.605  1.00  0.00           H  
+HETATM 2563  O   HOH A 855      48.770  19.048  26.592  1.00  0.00           O  
+HETATM 2564  H1  HOH A 855      49.503  18.984  25.979  1.00  0.00           H  
+HETATM 2565  H2  HOH A 855      48.543  18.141  26.792  1.00  0.00           H  
+HETATM 2566  O   HOH A 856       7.424  21.267   4.658  1.00  0.00           O  
+HETATM 2567  H1  HOH A 856       8.087  21.862   5.009  1.00  0.00           H  
+HETATM 2568  H2  HOH A 856       7.910  20.481   4.415  1.00  0.00           H  
+HETATM 2569  O   HOH A 857      47.461  45.600  15.359  1.00  0.00           O  
+HETATM 2570  H1  HOH A 857      46.997  46.435  15.427  1.00  0.00           H  
+HETATM 2571  H2  HOH A 857      48.177  45.669  15.987  1.00  0.00           H  
+HETATM 2572  O   HOH A 858       8.743  24.275  46.904  1.00  0.00           O  
+HETATM 2573  H1  HOH A 858       8.371  25.129  46.683  1.00  0.00           H  
+HETATM 2574  H2  HOH A 858       8.212  23.647  46.418  1.00  0.00           H  
+HETATM 2575  O   HOH A 859      48.187   0.438  12.227  1.00  0.00           O  
+HETATM 2576  H1  HOH A 859      47.550   1.139  12.369  1.00  0.00           H  
+HETATM 2577  H2  HOH A 859      48.262   0.005  13.075  1.00  0.00           H  
+HETATM 2578  O   HOH A 860      43.778   8.042   1.615  1.00  0.00           O  
+HETATM 2579  H1  HOH A 860      44.410   7.608   2.188  1.00  0.00           H  
+HETATM 2580  H2  HOH A 860      44.080   7.847   0.730  1.00  0.00           H  
+HETATM 2581  O   HOH A 861      18.183  17.728  28.677  1.00  0.00           O  
+HETATM 2582  H1  HOH A 861      18.696  16.986  28.356  1.00  0.00           H  
+HETATM 2583  H2  HOH A 861      18.721  18.494  28.486  1.00  0.00           H  
+HETATM 2584  O   HOH A 862       4.658  13.353   1.444  1.00  0.00           O  
+HETATM 2585  H1  HOH A 862       4.265  14.201   1.653  1.00  0.00           H  
+HETATM 2586  H2  HOH A 862       3.944  12.842   1.068  1.00  0.00           H  
+HETATM 2587  O   HOH A 863       3.536   4.661  49.176  1.00  0.00           O  
+HETATM 2588  H1  HOH A 863       3.483   3.989  48.496  1.00  0.00           H  
+HETATM 2589  H2  HOH A 863       3.063   4.291  49.919  1.00  0.00           H  
+HETATM 2590  O   HOH A 864      25.686  34.602  15.081  1.00  0.00           O  
+HETATM 2591  H1  HOH A 864      26.511  35.088  15.070  1.00  0.00           H  
+HETATM 2592  H2  HOH A 864      25.013  35.271  15.188  1.00  0.00           H  
+HETATM 2593  O   HOH A 865      34.401  43.608  27.522  1.00  0.00           O  
+HETATM 2594  H1  HOH A 865      35.028  43.623  28.246  1.00  0.00           H  
+HETATM 2595  H2  HOH A 865      33.646  44.096  27.846  1.00  0.00           H  
+HETATM 2596  O   HOH A 866      33.795  35.334  36.106  1.00  0.00           O  
+HETATM 2597  H1  HOH A 866      34.387  35.456  35.364  1.00  0.00           H  
+HETATM 2598  H2  HOH A 866      33.717  34.386  36.200  1.00  0.00           H  
+HETATM 2599  O   HOH A 867      48.179  48.434  30.545  1.00  0.00           O  
+HETATM 2600  H1  HOH A 867      47.666  49.133  30.137  1.00  0.00           H  
+HETATM 2601  H2  HOH A 867      48.960  48.359  30.000  1.00  0.00           H  
+HETATM 2602  O   HOH A 868      39.733  47.065  13.868  1.00  0.00           O  
+HETATM 2603  H1  HOH A 868      40.562  46.589  13.812  1.00  0.00           H  
+HETATM 2604  H2  HOH A 868      39.712  47.409  14.759  1.00  0.00           H  
+HETATM 2605  O   HOH A 869      24.338   8.917  35.485  1.00  0.00           O  
+HETATM 2606  H1  HOH A 869      25.110   9.096  36.022  1.00  0.00           H  
+HETATM 2607  H2  HOH A 869      23.618   9.341  35.949  1.00  0.00           H  
+HETATM 2608  O   HOH A 870      47.145  26.330  45.585  1.00  0.00           O  
+HETATM 2609  H1  HOH A 870      47.061  25.666  46.269  1.00  0.00           H  
+HETATM 2610  H2  HOH A 870      47.795  26.943  45.922  1.00  0.00           H  
+HETATM 2611  O   HOH A 871      25.489  42.023  25.920  1.00  0.00           O  
+HETATM 2612  H1  HOH A 871      25.887  41.410  25.302  1.00  0.00           H  
+HETATM 2613  H2  HOH A 871      25.077  42.687  25.370  1.00  0.00           H  
+HETATM 2614  O   HOH A 872       6.296  14.202  35.748  1.00  0.00           O  
+HETATM 2615  H1  HOH A 872       5.808  13.579  35.209  1.00  0.00           H  
+HETATM 2616  H2  HOH A 872       7.060  14.431  35.222  1.00  0.00           H  
+HETATM 2617  O   HOH A 873      21.258  14.752   4.505  1.00  0.00           O  
+HETATM 2618  H1  HOH A 873      22.202  14.817   4.651  1.00  0.00           H  
+HETATM 2619  H2  HOH A 873      21.161  14.054   3.860  1.00  0.00           H  
+HETATM 2620  O   HOH A 874      20.905  17.581  14.608  1.00  0.00           O  
+HETATM 2621  H1  HOH A 874      21.430  18.381  14.560  1.00  0.00           H  
+HETATM 2622  H2  HOH A 874      21.539  16.886  14.772  1.00  0.00           H  
+HETATM 2623  O   HOH A 875      43.742   2.397   7.378  1.00  0.00           O  
+HETATM 2624  H1  HOH A 875      43.610   1.550   6.951  1.00  0.00           H  
+HETATM 2625  H2  HOH A 875      43.106   2.978   6.964  1.00  0.00           H  
+HETATM 2626  O   HOH A 876      34.999  30.040  22.085  1.00  0.00           O  
+HETATM 2627  H1  HOH A 876      35.539  29.300  22.362  1.00  0.00           H  
+HETATM 2628  H2  HOH A 876      35.447  30.809  22.433  1.00  0.00           H  
+HETATM 2629  O   HOH A 877      42.421  27.233  44.436  1.00  0.00           O  
+HETATM 2630  H1  HOH A 877      42.382  27.891  43.741  1.00  0.00           H  
+HETATM 2631  H2  HOH A 877      42.174  26.415  44.009  1.00  0.00           H  
+HETATM 2632  O   HOH A 878       7.368   6.179  21.370  1.00  0.00           O  
+HETATM 2633  H1  HOH A 878       7.095   7.089  21.484  1.00  0.00           H  
+HETATM 2634  H2  HOH A 878       6.552   5.684  21.331  1.00  0.00           H  
+HETATM 2635  O   HOH A 879      49.173  35.358  29.350  1.00  0.00           O  
+HETATM 2636  H1  HOH A 879      48.804  34.499  29.142  1.00  0.00           H  
+HETATM 2637  H2  HOH A 879      48.618  35.696  30.050  1.00  0.00           H  
+HETATM 2638  O   HOH A 880      15.959  33.070  27.095  1.00  0.00           O  
+HETATM 2639  H1  HOH A 880      16.196  32.150  27.212  1.00  0.00           H  
+HETATM 2640  H2  HOH A 880      15.032  33.112  27.326  1.00  0.00           H  
+HETATM 2641  O   HOH A 881      28.336  45.944  36.290  1.00  0.00           O  
+HETATM 2642  H1  HOH A 881      27.687  45.485  36.823  1.00  0.00           H  
+HETATM 2643  H2  HOH A 881      29.140  45.909  36.806  1.00  0.00           H  
+HETATM 2644  O   HOH A 882      45.536  40.543  40.496  1.00  0.00           O  
+HETATM 2645  H1  HOH A 882      44.763  41.091  40.355  1.00  0.00           H  
+HETATM 2646  H2  HOH A 882      45.522  39.916  39.775  1.00  0.00           H  
+HETATM 2647  O   HOH A 883       3.623   8.119  37.292  1.00  0.00           O  
+HETATM 2648  H1  HOH A 883       3.622   7.945  36.350  1.00  0.00           H  
+HETATM 2649  H2  HOH A 883       3.294   9.012  37.373  1.00  0.00           H  
+HETATM 2650  O   HOH A 884      44.864  33.349  39.300  1.00  0.00           O  
+HETATM 2651  H1  HOH A 884      45.270  32.727  38.695  1.00  0.00           H  
+HETATM 2652  H2  HOH A 884      45.336  34.168  39.157  1.00  0.00           H  
+HETATM 2653  O   HOH A 885      42.829  43.341  44.847  1.00  0.00           O  
+HETATM 2654  H1  HOH A 885      42.959  43.442  45.790  1.00  0.00           H  
+HETATM 2655  H2  HOH A 885      42.264  42.576  44.761  1.00  0.00           H  
+HETATM 2656  O   HOH A 886      30.521  41.470  18.726  1.00  0.00           O  
+HETATM 2657  H1  HOH A 886      30.074  40.671  19.006  1.00  0.00           H  
+HETATM 2658  H2  HOH A 886      30.610  41.989  19.523  1.00  0.00           H  
+HETATM 2659  O   HOH A 887      38.519  16.462  19.905  1.00  0.00           O  
+HETATM 2660  H1  HOH A 887      39.308  16.241  19.410  1.00  0.00           H  
+HETATM 2661  H2  HOH A 887      37.800  16.108  19.385  1.00  0.00           H  
+HETATM 2662  O   HOH A 888      24.894  33.533  24.652  1.00  0.00           O  
+HETATM 2663  H1  HOH A 888      24.113  33.629  24.107  1.00  0.00           H  
+HETATM 2664  H2  HOH A 888      25.461  34.256  24.391  1.00  0.00           H  
+HETATM 2665  O   HOH A 889      27.218  30.385  19.119  1.00  0.00           O  
+HETATM 2666  H1  HOH A 889      26.677  29.609  19.271  1.00  0.00           H  
+HETATM 2667  H2  HOH A 889      26.806  30.826  18.378  1.00  0.00           H  
+HETATM 2668  O   HOH A 890      42.941  18.302  48.968  1.00  0.00           O  
+HETATM 2669  H1  HOH A 890      42.357  17.825  48.377  1.00  0.00           H  
+HETATM 2670  H2  HOH A 890      42.937  19.199  48.639  1.00  0.00           H  
+HETATM 2671  O   HOH A 891       8.142  18.799  33.102  1.00  0.00           O  
+HETATM 2672  H1  HOH A 891       8.173  18.212  32.345  1.00  0.00           H  
+HETATM 2673  H2  HOH A 891       9.058  18.936  33.338  1.00  0.00           H  
+HETATM 2674  O   HOH A 892      18.334  37.835   1.819  1.00  0.00           O  
+HETATM 2675  H1  HOH A 892      17.721  38.480   1.465  1.00  0.00           H  
+HETATM 2676  H2  HOH A 892      18.087  37.012   1.401  1.00  0.00           H  
+HETATM 2677  O   HOH A 893      40.431  31.745  13.652  1.00  0.00           O  
+HETATM 2678  H1  HOH A 893      40.731  32.475  14.195  1.00  0.00           H  
+HETATM 2679  H2  HOH A 893      39.527  31.597  13.924  1.00  0.00           H  
+HETATM 2680  O   HOH A 894      22.062  39.697  19.618  1.00  0.00           O  
+HETATM 2681  H1  HOH A 894      21.110  39.661  19.524  1.00  0.00           H  
+HETATM 2682  H2  HOH A 894      22.349  40.309  18.942  1.00  0.00           H  
+HETATM 2683  O   HOH A 895      47.438   1.970   9.491  1.00  0.00           O  
+HETATM 2684  H1  HOH A 895      47.434   2.858   9.133  1.00  0.00           H  
+HETATM 2685  H2  HOH A 895      46.516   1.723   9.533  1.00  0.00           H  
+HETATM 2686  O   HOH A 896      36.207  29.676  40.318  1.00  0.00           O  
+HETATM 2687  H1  HOH A 896      36.550  30.433  39.842  1.00  0.00           H  
+HETATM 2688  H2  HOH A 896      35.258  29.766  40.263  1.00  0.00           H  
+HETATM 2689  O   HOH A 897       5.569  17.249  43.367  1.00  0.00           O  
+HETATM 2690  H1  HOH A 897       4.913  17.762  42.895  1.00  0.00           H  
+HETATM 2691  H2  HOH A 897       6.019  17.884  43.921  1.00  0.00           H  
+HETATM 2692  O   HOH A 898      39.996  29.403  14.394  1.00  0.00           O  
+HETATM 2693  H1  HOH A 898      40.566  28.764  13.966  1.00  0.00           H  
+HETATM 2694  H2  HOH A 898      39.446  28.885  14.978  1.00  0.00           H  
+HETATM 2695  O   HOH A 899      47.901  18.798  30.935  1.00  0.00           O  
+HETATM 2696  H1  HOH A 899      48.096  19.082  30.042  1.00  0.00           H  
+HETATM 2697  H2  HOH A 899      48.115  17.867  30.944  1.00  0.00           H  
+HETATM 2698  O   HOH A 900      22.874  24.632  48.579  1.00  0.00           O  
+HETATM 2699  H1  HOH A 900      22.813  23.911  47.951  1.00  0.00           H  
+HETATM 2700  H2  HOH A 900      22.229  25.269  48.279  1.00  0.00           H  
+HETATM 2701  O   HOH A 901      16.429  11.660  18.540  1.00  0.00           O  
+HETATM 2702  H1  HOH A 901      15.894  12.149  17.915  1.00  0.00           H  
+HETATM 2703  H2  HOH A 901      17.292  11.613  18.135  1.00  0.00           H  
+HETATM 2704  O   HOH A 902      31.629  20.321  17.198  1.00  0.00           O  
+HETATM 2705  H1  HOH A 902      31.596  19.981  18.092  1.00  0.00           H  
+HETATM 2706  H2  HOH A 902      32.538  20.199  16.927  1.00  0.00           H  
+HETATM 2707  O   HOH A 903       8.321   7.357  31.985  1.00  0.00           O  
+HETATM 2708  H1  HOH A 903       8.486   6.570  32.505  1.00  0.00           H  
+HETATM 2709  H2  HOH A 903       7.533   7.739  32.367  1.00  0.00           H  
+HETATM 2710  O   HOH A 904      41.778  14.892  35.181  1.00  0.00           O  
+HETATM 2711  H1  HOH A 904      41.139  15.590  35.036  1.00  0.00           H  
+HETATM 2712  H2  HOH A 904      41.938  14.903  36.123  1.00  0.00           H  
+HETATM 2713  O   HOH A 905      30.349  43.027   7.951  1.00  0.00           O  
+HETATM 2714  H1  HOH A 905      29.620  42.954   7.334  1.00  0.00           H  
+HETATM 2715  H2  HOH A 905      30.892  43.731   7.602  1.00  0.00           H  
+HETATM 2716  O   HOH A 906       0.831  30.870  11.346  1.00  0.00           O  
+HETATM 2717  H1  HOH A 906       1.370  31.458  10.817  1.00  0.00           H  
+HETATM 2718  H2  HOH A 906       1.432  30.186  11.636  1.00  0.00           H  
+HETATM 2719  O   HOH A 907      38.569  46.521   3.447  1.00  0.00           O  
+HETATM 2720  H1  HOH A 907      39.342  46.883   3.882  1.00  0.00           H  
+HETATM 2721  H2  HOH A 907      38.794  45.609   3.274  1.00  0.00           H  
+HETATM 2722  O   HOH A 908      16.141  11.172  25.952  1.00  0.00           O  
+HETATM 2723  H1  HOH A 908      16.418  11.275  26.862  1.00  0.00           H  
+HETATM 2724  H2  HOH A 908      15.188  11.233  25.981  1.00  0.00           H  
+HETATM 2725  O   HOH A 909      21.787   2.717  32.686  1.00  0.00           O  
+HETATM 2726  H1  HOH A 909      21.433   3.309  33.350  1.00  0.00           H  
+HETATM 2727  H2  HOH A 909      21.288   1.910  32.792  1.00  0.00           H  
+HETATM 2728  O   HOH A 910      47.133  12.210   1.151  1.00  0.00           O  
+HETATM 2729  H1  HOH A 910      47.672  12.593   1.843  1.00  0.00           H  
+HETATM 2730  H2  HOH A 910      47.187  12.834   0.429  1.00  0.00           H  
+HETATM 2731  O   HOH A 911      14.830  21.149  19.626  1.00  0.00           O  
+HETATM 2732  H1  HOH A 911      15.165  21.521  20.442  1.00  0.00           H  
+HETATM 2733  H2  HOH A 911      13.917  21.429  19.590  1.00  0.00           H  
+HETATM 2734  O   HOH A 912      41.488  41.004  21.819  1.00  0.00           O  
+HETATM 2735  H1  HOH A 912      41.782  41.899  21.652  1.00  0.00           H  
+HETATM 2736  H2  HOH A 912      41.636  40.871  22.753  1.00  0.00           H  
+HETATM 2737  O   HOH A 913      11.072  12.423   2.201  1.00  0.00           O  
+HETATM 2738  H1  HOH A 913      11.591  12.223   2.981  1.00  0.00           H  
+HETATM 2739  H2  HOH A 913      10.881  11.571   1.813  1.00  0.00           H  
+HETATM 2740  O   HOH A 914      17.301  33.297  42.042  1.00  0.00           O  
+HETATM 2741  H1  HOH A 914      16.715  32.735  42.548  1.00  0.00           H  
+HETATM 2742  H2  HOH A 914      18.168  33.138  42.412  1.00  0.00           H  
+HETATM 2743  O   HOH A 915      14.514  44.094   6.822  1.00  0.00           O  
+HETATM 2744  H1  HOH A 915      15.234  44.291   6.222  1.00  0.00           H  
+HETATM 2745  H2  HOH A 915      14.135  43.284   6.488  1.00  0.00           H  
+HETATM 2746  O   HOH A 916      22.414  36.701  45.538  1.00  0.00           O  
+HETATM 2747  H1  HOH A 916      21.758  36.497  46.205  1.00  0.00           H  
+HETATM 2748  H2  HOH A 916      22.279  36.044  44.857  1.00  0.00           H  
+HETATM 2749  O   HOH A 917      47.005  19.487   8.484  1.00  0.00           O  
+HETATM 2750  H1  HOH A 917      46.668  19.342   9.369  1.00  0.00           H  
+HETATM 2751  H2  HOH A 917      47.108  18.610   8.118  1.00  0.00           H  
+HETATM 2752  O   HOH A 918       8.408  22.176  30.091  1.00  0.00           O  
+HETATM 2753  H1  HOH A 918       8.673  21.465  30.675  1.00  0.00           H  
+HETATM 2754  H2  HOH A 918       8.803  21.957  29.249  1.00  0.00           H  
+HETATM 2755  O   HOH A 919      14.164  42.800  24.798  1.00  0.00           O  
+HETATM 2756  H1  HOH A 919      13.719  42.654  25.633  1.00  0.00           H  
+HETATM 2757  H2  HOH A 919      14.611  41.975  24.616  1.00  0.00           H  
+HETATM 2758  O   HOH A 920       3.619  32.692  23.510  1.00  0.00           O  
+HETATM 2759  H1  HOH A 920       3.469  33.415  22.901  1.00  0.00           H  
+HETATM 2760  H2  HOH A 920       4.440  32.299  23.221  1.00  0.00           H  
+HETATM 2761  O   HOH A 921      48.074   5.496  16.082  1.00  0.00           O  
+HETATM 2762  H1  HOH A 921      47.934   6.122  16.792  1.00  0.00           H  
+HETATM 2763  H2  HOH A 921      48.773   4.926  16.396  1.00  0.00           H  
+HETATM 2764  O   HOH A 922       6.490   7.879  38.519  1.00  0.00           O  
+HETATM 2765  H1  HOH A 922       7.020   7.696  39.296  1.00  0.00           H  
+HETATM 2766  H2  HOH A 922       5.750   8.387  38.847  1.00  0.00           H  
+HETATM 2767  O   HOH A 923       8.353  37.301  32.595  1.00  0.00           O  
+HETATM 2768  H1  HOH A 923       8.160  36.594  33.212  1.00  0.00           H  
+HETATM 2769  H2  HOH A 923       9.185  37.662  32.894  1.00  0.00           H  
+HETATM 2770  O   HOH A 924      19.118  19.033  32.489  1.00  0.00           O  
+HETATM 2771  H1  HOH A 924      20.021  19.228  32.739  1.00  0.00           H  
+HETATM 2772  H2  HOH A 924      19.068  18.078  32.492  1.00  0.00           H  
+HETATM 2773  O   HOH A 925      37.755  27.769  37.018  1.00  0.00           O  
+HETATM 2774  H1  HOH A 925      37.305  26.981  37.324  1.00  0.00           H  
+HETATM 2775  H2  HOH A 925      38.280  27.474  36.276  1.00  0.00           H  
+HETATM 2776  O   HOH A 926      14.237  49.097  17.020  1.00  0.00           O  
+HETATM 2777  H1  HOH A 926      15.149  49.182  17.297  1.00  0.00           H  
+HETATM 2778  H2  HOH A 926      13.968  48.236  17.336  1.00  0.00           H  
+HETATM 2779  O   HOH A 927      13.688  28.157   3.718  1.00  0.00           O  
+HETATM 2780  H1  HOH A 927      13.220  27.587   3.108  1.00  0.00           H  
+HETATM 2781  H2  HOH A 927      13.534  29.041   3.389  1.00  0.00           H  
+HETATM 2782  O   HOH A 928      47.064  15.965  44.172  1.00  0.00           O  
+HETATM 2783  H1  HOH A 928      46.807  16.198  43.279  1.00  0.00           H  
+HETATM 2784  H2  HOH A 928      47.623  16.684  44.458  1.00  0.00           H  
+HETATM 2785  O   HOH A 929       4.002  37.220  12.218  1.00  0.00           O  
+HETATM 2786  H1  HOH A 929       3.352  37.131  11.521  1.00  0.00           H  
+HETATM 2787  H2  HOH A 929       4.546  37.958  11.948  1.00  0.00           H  
+HETATM 2788  O   HOH A 930      24.378   5.575  44.590  1.00  0.00           O  
+HETATM 2789  H1  HOH A 930      25.272   5.296  44.392  1.00  0.00           H  
+HETATM 2790  H2  HOH A 930      24.106   6.078  43.825  1.00  0.00           H  
+HETATM 2791  O   HOH A 931      28.237   6.620  41.782  1.00  0.00           O  
+HETATM 2792  H1  HOH A 931      27.517   7.119  42.167  1.00  0.00           H  
+HETATM 2793  H2  HOH A 931      28.062   5.714  42.029  1.00  0.00           H  
+HETATM 2794  O   HOH A 932      38.593   1.459  46.827  1.00  0.00           O  
+HETATM 2795  H1  HOH A 932      38.430   0.743  47.441  1.00  0.00           H  
+HETATM 2796  H2  HOH A 932      37.753   1.603  46.394  1.00  0.00           H  
+HETATM 2797  O   HOH A 933      20.266  30.580  14.205  1.00  0.00           O  
+HETATM 2798  H1  HOH A 933      19.740  30.658  15.001  1.00  0.00           H  
+HETATM 2799  H2  HOH A 933      19.806  31.112  13.558  1.00  0.00           H  
+HETATM 2800  O   HOH A 934       2.782   3.820  41.183  1.00  0.00           O  
+HETATM 2801  H1  HOH A 934       3.356   3.974  40.433  1.00  0.00           H  
+HETATM 2802  H2  HOH A 934       3.190   3.098  41.656  1.00  0.00           H  
+HETATM 2803  O   HOH A 935      32.224  20.114  47.593  1.00  0.00           O  
+HETATM 2804  H1  HOH A 935      31.718  19.995  46.789  1.00  0.00           H  
+HETATM 2805  H2  HOH A 935      33.053  19.671  47.425  1.00  0.00           H  
+HETATM 2806  O   HOH A 936      49.901  37.036   9.913  1.00  0.00           O  
+HETATM 2807  H1  HOH A 936      49.344  37.145  10.684  1.00  0.00           H  
+HETATM 2808  H2  HOH A 936      49.851  37.875   9.458  1.00  0.00           H  
+HETATM 2809  O   HOH A 937      34.423  25.986  31.574  1.00  0.00           O  
+HETATM 2810  H1  HOH A 937      34.202  25.792  30.663  1.00  0.00           H  
+HETATM 2811  H2  HOH A 937      33.864  26.726  31.806  1.00  0.00           H  
+HETATM 2812  O   HOH A 938      38.630  32.134  18.220  1.00  0.00           O  
+HETATM 2813  H1  HOH A 938      38.388  33.059  18.175  1.00  0.00           H  
+HETATM 2814  H2  HOH A 938      38.794  31.883  17.313  1.00  0.00           H  
+HETATM 2815  O   HOH A 939      29.751  30.936  21.097  1.00  0.00           O  
+HETATM 2816  H1  HOH A 939      30.652  31.088  21.383  1.00  0.00           H  
+HETATM 2817  H2  HOH A 939      29.589  31.612  20.441  1.00  0.00           H  
+HETATM 2818  O   HOH A 940      24.546  33.447  39.324  1.00  0.00           O  
+HETATM 2819  H1  HOH A 940      24.735  32.746  39.948  1.00  0.00           H  
+HETATM 2820  H2  HOH A 940      24.039  34.085  39.824  1.00  0.00           H  
+HETATM 2821  O   HOH A 941      48.952  42.552  33.101  1.00  0.00           O  
+HETATM 2822  H1  HOH A 941      49.886  42.369  33.000  1.00  0.00           H  
+HETATM 2823  H2  HOH A 941      48.578  42.387  32.237  1.00  0.00           H  
+HETATM 2824  O   HOH A 942      10.339  18.432  35.284  1.00  0.00           O  
+HETATM 2825  H1  HOH A 942      11.006  18.335  34.605  1.00  0.00           H  
+HETATM 2826  H2  HOH A 942      10.184  19.374  35.339  1.00  0.00           H  
+HETATM 2827  O   HOH A 943      47.874  19.648  12.697  1.00  0.00           O  
+HETATM 2828  H1  HOH A 943      47.551  19.951  13.546  1.00  0.00           H  
+HETATM 2829  H2  HOH A 943      47.991  18.706  12.804  1.00  0.00           H  
+HETATM 2830  O   HOH A 944      19.941  19.564  26.385  1.00  0.00           O  
+HETATM 2831  H1  HOH A 944      20.418  19.009  25.768  1.00  0.00           H  
+HETATM 2832  H2  HOH A 944      19.256  19.975  25.860  1.00  0.00           H  
+HETATM 2833  O   HOH A 945      33.338  45.226   4.923  1.00  0.00           O  
+HETATM 2834  H1  HOH A 945      33.329  46.168   5.094  1.00  0.00           H  
+HETATM 2835  H2  HOH A 945      32.737  44.857   5.568  1.00  0.00           H  
+HETATM 2836  O   HOH A 946      23.576   7.907  46.302  1.00  0.00           O  
+HETATM 2837  H1  HOH A 946      24.317   8.184  45.764  1.00  0.00           H  
+HETATM 2838  H2  HOH A 946      23.410   7.004  46.038  1.00  0.00           H  
+HETATM 2839  O   HOH A 947      32.554   4.789  32.246  1.00  0.00           O  
+HETATM 2840  H1  HOH A 947      33.255   4.988  32.867  1.00  0.00           H  
+HETATM 2841  H2  HOH A 947      31.786   5.236  32.598  1.00  0.00           H  
+HETATM 2842  O   HOH A 948      22.708  45.710  38.721  1.00  0.00           O  
+HETATM 2843  H1  HOH A 948      22.796  45.481  39.647  1.00  0.00           H  
+HETATM 2844  H2  HOH A 948      23.212  45.043  38.259  1.00  0.00           H  
+HETATM 2845  O   HOH A 949       2.421  45.341  29.881  1.00  0.00           O  
+HETATM 2846  H1  HOH A 949       3.103  45.698  29.311  1.00  0.00           H  
+HETATM 2847  H2  HOH A 949       2.890  44.784  30.499  1.00  0.00           H  
+HETATM 2848  O   HOH A 950      27.453  29.166   2.891  1.00  0.00           O  
+HETATM 2849  H1  HOH A 950      26.666  29.106   3.433  1.00  0.00           H  
+HETATM 2850  H2  HOH A 950      27.126  29.202   1.994  1.00  0.00           H  
+HETATM 2851  O   HOH A 951      12.428  12.280  16.076  1.00  0.00           O  
+HETATM 2852  H1  HOH A 951      11.590  12.467  16.500  1.00  0.00           H  
+HETATM 2853  H2  HOH A 951      12.200  11.748  15.315  1.00  0.00           H  
+HETATM 2854  O   HOH A 952      35.458   4.511   6.096  1.00  0.00           O  
+HETATM 2855  H1  HOH A 952      34.752   4.010   5.687  1.00  0.00           H  
+HETATM 2856  H2  HOH A 952      35.564   5.279   5.536  1.00  0.00           H  
+HETATM 2857  O   HOH A 953      15.658  40.127  32.249  1.00  0.00           O  
+HETATM 2858  H1  HOH A 953      15.388  40.894  32.754  1.00  0.00           H  
+HETATM 2859  H2  HOH A 953      15.237  39.389  32.688  1.00  0.00           H  
+HETATM 2860  O   HOH A 954      33.530  31.896  32.663  1.00  0.00           O  
+HETATM 2861  H1  HOH A 954      33.313  32.714  33.110  1.00  0.00           H  
+HETATM 2862  H2  HOH A 954      32.843  31.287  32.925  1.00  0.00           H  
+HETATM 2863  O   HOH A 955      41.564  20.308  11.757  1.00  0.00           O  
+HETATM 2864  H1  HOH A 955      42.353  19.834  12.019  1.00  0.00           H  
+HETATM 2865  H2  HOH A 955      41.840  21.221  11.698  1.00  0.00           H  
+HETATM 2866  O   HOH A 956       4.513  22.401   5.175  1.00  0.00           O  
+HETATM 2867  H1  HOH A 956       3.964  23.012   5.668  1.00  0.00           H  
+HETATM 2868  H2  HOH A 956       4.278  21.539   5.514  1.00  0.00           H  
+HETATM 2869  O   HOH A 957       2.735  18.107  35.644  1.00  0.00           O  
+HETATM 2870  H1  HOH A 957       3.104  18.729  35.017  1.00  0.00           H  
+HETATM 2871  H2  HOH A 957       2.794  18.551  36.488  1.00  0.00           H  
+HETATM 2872  O   HOH A 958       4.221  39.021  34.058  1.00  0.00           O  
+HETATM 2873  H1  HOH A 958       3.553  38.384  33.804  1.00  0.00           H  
+HETATM 2874  H2  HOH A 958       4.246  39.647  33.337  1.00  0.00           H  
+HETATM 2875  O   HOH A 959      33.623  35.709  38.936  1.00  0.00           O  
+HETATM 2876  H1  HOH A 959      34.138  36.498  38.770  1.00  0.00           H  
+HETATM 2877  H2  HOH A 959      34.206  35.140  39.436  1.00  0.00           H  
+HETATM 2878  O   HOH A 960       3.034  32.992  12.580  1.00  0.00           O  
+HETATM 2879  H1  HOH A 960       2.667  32.915  13.461  1.00  0.00           H  
+HETATM 2880  H2  HOH A 960       3.570  33.783  12.611  1.00  0.00           H  
+HETATM 2881  O   HOH A 961      27.020  18.950   6.055  1.00  0.00           O  
+HETATM 2882  H1  HOH A 961      26.734  18.130   5.650  1.00  0.00           H  
+HETATM 2883  H2  HOH A 961      26.266  19.531   5.982  1.00  0.00           H  
+HETATM 2884  O   HOH A 962      28.353  28.694  23.376  1.00  0.00           O  
+HETATM 2885  H1  HOH A 962      28.313  29.643  23.259  1.00  0.00           H  
+HETATM 2886  H2  HOH A 962      28.720  28.573  24.250  1.00  0.00           H  
+HETATM 2887  O   HOH A 963       4.725  25.102  33.838  1.00  0.00           O  
+HETATM 2888  H1  HOH A 963       5.673  25.075  33.969  1.00  0.00           H  
+HETATM 2889  H2  HOH A 963       4.613  25.145  32.890  1.00  0.00           H  
+HETATM 2890  O   HOH A 964      34.624   6.918  17.733  1.00  0.00           O  
+HETATM 2891  H1  HOH A 964      34.652   7.604  17.065  1.00  0.00           H  
+HETATM 2892  H2  HOH A 964      34.621   6.100  17.239  1.00  0.00           H  
+HETATM 2893  O   HOH A 965       4.909  26.371  47.594  1.00  0.00           O  
+HETATM 2894  H1  HOH A 965       4.909  26.966  46.845  1.00  0.00           H  
+HETATM 2895  H2  HOH A 965       5.446  25.631  47.315  1.00  0.00           H  
+HETATM 2896  O   HOH A 966      19.430  14.718  30.595  1.00  0.00           O  
+HETATM 2897  H1  HOH A 966      20.152  15.302  30.829  1.00  0.00           H  
+HETATM 2898  H2  HOH A 966      19.317  14.838  29.654  1.00  0.00           H  
+HETATM 2899  O   HOH A 967      48.507  11.303  11.749  1.00  0.00           O  
+HETATM 2900  H1  HOH A 967      48.532  10.486  12.246  1.00  0.00           H  
+HETATM 2901  H2  HOH A 967      48.973  11.933  12.296  1.00  0.00           H  
+HETATM 2902  O   HOH A 968      37.128  26.619  24.350  1.00  0.00           O  
+HETATM 2903  H1  HOH A 968      36.389  26.972  24.845  1.00  0.00           H  
+HETATM 2904  H2  HOH A 968      36.798  25.809  23.967  1.00  0.00           H  
+HETATM 2905  O   HOH A 969      25.110  41.448   1.636  1.00  0.00           O  
+HETATM 2906  H1  HOH A 969      25.985  41.399   1.251  1.00  0.00           H  
+HETATM 2907  H2  HOH A 969      24.892  40.545   1.856  1.00  0.00           H  
+HETATM 2908  O   HOH A 970      14.864  11.261  10.906  1.00  0.00           O  
+HETATM 2909  H1  HOH A 970      15.589  10.894  11.414  1.00  0.00           H  
+HETATM 2910  H2  HOH A 970      14.563  12.008  11.421  1.00  0.00           H  
+HETATM 2911  O   HOH A 971      20.548  45.504  21.799  1.00  0.00           O  
+HETATM 2912  H1  HOH A 971      19.918  46.174  22.064  1.00  0.00           H  
+HETATM 2913  H2  HOH A 971      20.088  44.676  21.928  1.00  0.00           H  
+HETATM 2914  O   HOH A 972      21.474  42.285  14.870  1.00  0.00           O  
+HETATM 2915  H1  HOH A 972      20.846  41.567  14.955  1.00  0.00           H  
+HETATM 2916  H2  HOH A 972      22.165  41.937  14.310  1.00  0.00           H  
+HETATM 2917  O   HOH A 973      45.490  17.297  37.032  1.00  0.00           O  
+HETATM 2918  H1  HOH A 973      46.038  17.323  37.817  1.00  0.00           H  
+HETATM 2919  H2  HOH A 973      46.099  17.431  36.308  1.00  0.00           H  
+HETATM 2920  O   HOH A 974      39.857  26.886  10.325  1.00  0.00           O  
+HETATM 2921  H1  HOH A 974      38.909  26.972  10.219  1.00  0.00           H  
+HETATM 2922  H2  HOH A 974      40.160  27.771  10.517  1.00  0.00           H  
+HETATM 2923  O   HOH A 975       2.138   6.529  26.973  1.00  0.00           O  
+HETATM 2924  H1  HOH A 975       2.578   6.006  26.303  1.00  0.00           H  
+HETATM 2925  H2  HOH A 975       1.599   5.903  27.454  1.00  0.00           H  
+HETATM 2926  O   HOH A 976      24.253  25.477   4.365  1.00  0.00           O  
+HETATM 2927  H1  HOH A 976      24.223  25.651   5.306  1.00  0.00           H  
+HETATM 2928  H2  HOH A 976      24.623  24.599   4.293  1.00  0.00           H  
+HETATM 2929  O   HOH A 977       1.716  30.464  32.827  1.00  0.00           O  
+HETATM 2930  H1  HOH A 977       1.049  30.656  32.168  1.00  0.00           H  
+HETATM 2931  H2  HOH A 977       2.446  31.040  32.607  1.00  0.00           H  
+HETATM 2932  O   HOH A 978      39.663  11.150  48.614  1.00  0.00           O  
+HETATM 2933  H1  HOH A 978      40.347  10.485  48.531  1.00  0.00           H  
+HETATM 2934  H2  HOH A 978      40.128  11.983  48.557  1.00  0.00           H  
+HETATM 2935  O   HOH A 979       7.364  47.941  21.230  1.00  0.00           O  
+HETATM 2936  H1  HOH A 979       8.248  48.293  21.343  1.00  0.00           H  
+HETATM 2937  H2  HOH A 979       7.442  47.016  21.458  1.00  0.00           H  
+HETATM 2938  O   HOH A 980      37.087  20.443   0.598  1.00  0.00           O  
+HETATM 2939  H1  HOH A 980      37.594  20.704   1.367  1.00  0.00           H  
+HETATM 2940  H2  HOH A 980      37.093  19.487   0.618  1.00  0.00           H  
+HETATM 2941  O   HOH A 981       6.981  23.459  22.217  1.00  0.00           O  
+HETATM 2942  H1  HOH A 981       7.098  23.401  21.269  1.00  0.00           H  
+HETATM 2943  H2  HOH A 981       6.545  24.298  22.357  1.00  0.00           H  
+HETATM 2944  O   HOH A 982      15.341  34.271  19.524  1.00  0.00           O  
+HETATM 2945  H1  HOH A 982      15.316  33.750  20.327  1.00  0.00           H  
+HETATM 2946  H2  HOH A 982      14.671  34.941  19.651  1.00  0.00           H  
+HETATM 2947  O   HOH A 983      10.809  12.146  46.382  1.00  0.00           O  
+HETATM 2948  H1  HOH A 983      11.170  11.278  46.201  1.00  0.00           H  
+HETATM 2949  H2  HOH A 983       9.864  12.010  46.427  1.00  0.00           H  
+HETATM 2950  O   HOH A 984       8.771   6.779   8.960  1.00  0.00           O  
+HETATM 2951  H1  HOH A 984       9.293   5.980   8.875  1.00  0.00           H  
+HETATM 2952  H2  HOH A 984       9.317   7.370   9.475  1.00  0.00           H  
+HETATM 2953  O   HOH A 985       2.988  35.875  39.245  1.00  0.00           O  
+HETATM 2954  H1  HOH A 985       2.533  36.407  39.898  1.00  0.00           H  
+HETATM 2955  H2  HOH A 985       2.909  36.370  38.432  1.00  0.00           H  
+HETATM 2956  O   HOH A 986      21.351  19.921  29.172  1.00  0.00           O  
+HETATM 2957  H1  HOH A 986      20.422  19.916  28.940  1.00  0.00           H  
+HETATM 2958  H2  HOH A 986      21.799  20.182  28.370  1.00  0.00           H  
+HETATM 2959  O   HOH A 987      45.437  20.292  37.419  1.00  0.00           O  
+HETATM 2960  H1  HOH A 987      45.176  20.649  36.570  1.00  0.00           H  
+HETATM 2961  H2  HOH A 987      46.112  19.648  37.214  1.00  0.00           H  
+HETATM 2962  O   HOH A 988      17.931   8.094  39.114  1.00  0.00           O  
+HETATM 2963  H1  HOH A 988      17.126   8.436  39.504  1.00  0.00           H  
+HETATM 2964  H2  HOH A 988      17.944   7.170  39.357  1.00  0.00           H  
+HETATM 2965  O   HOH A 989      27.889  28.102  17.199  1.00  0.00           O  
+HETATM 2966  H1  HOH A 989      27.791  27.478  17.917  1.00  0.00           H  
+HETATM 2967  H2  HOH A 989      28.616  28.664  17.464  1.00  0.00           H  
+HETATM 2968  O   HOH A 990      37.677  44.955  21.483  1.00  0.00           O  
+HETATM 2969  H1  HOH A 990      37.975  44.072  21.698  1.00  0.00           H  
+HETATM 2970  H2  HOH A 990      37.075  44.835  20.751  1.00  0.00           H  
+HETATM 2971  O   HOH A 991       6.914  22.263  10.184  1.00  0.00           O  
+HETATM 2972  H1  HOH A 991       6.341  22.890   9.742  1.00  0.00           H  
+HETATM 2973  H2  HOH A 991       7.064  22.642  11.049  1.00  0.00           H  
+HETATM 2974  O   HOH A 992      27.064  17.468   0.635  1.00  0.00           O  
+HETATM 2975  H1  HOH A 992      26.555  16.663   0.544  1.00  0.00           H  
+HETATM 2976  H2  HOH A 992      26.416  18.169   0.599  1.00  0.00           H  
+HETATM 2977  O   HOH A 993       4.677  25.666  28.109  1.00  0.00           O  
+HETATM 2978  H1  HOH A 993       5.003  25.998  27.273  1.00  0.00           H  
+HETATM 2979  H2  HOH A 993       4.942  24.749  28.126  1.00  0.00           H  
+HETATM 2980  O   HOH A 994       7.990  28.113  30.593  1.00  0.00           O  
+HETATM 2981  H1  HOH A 994       8.873  27.747  30.653  1.00  0.00           H  
+HETATM 2982  H2  HOH A 994       7.873  28.595  31.410  1.00  0.00           H  
+HETATM 2983  O   HOH A 995      26.720  11.533  18.898  1.00  0.00           O  
+HETATM 2984  H1  HOH A 995      26.049  11.602  18.219  1.00  0.00           H  
+HETATM 2985  H2  HOH A 995      27.522  11.837  18.477  1.00  0.00           H  
+HETATM 2986  O   HOH A 996      15.543  41.468  13.907  1.00  0.00           O  
+HETATM 2987  H1  HOH A 996      16.001  41.156  13.126  1.00  0.00           H  
+HETATM 2988  H2  HOH A 996      14.616  41.381  13.694  1.00  0.00           H  
+HETATM 2989  O   HOH A 997      45.367  22.636  41.311  1.00  0.00           O  
+HETATM 2990  H1  HOH A 997      46.300  22.468  41.176  1.00  0.00           H  
+HETATM 2991  H2  HOH A 997      44.947  22.322  40.512  1.00  0.00           H  
+HETATM 2992  O   HOH A 998      44.788  35.783  31.272  1.00  0.00           O  
+HETATM 2993  H1  HOH A 998      44.084  35.846  30.627  1.00  0.00           H  
+HETATM 2994  H2  HOH A 998      45.523  36.246  30.874  1.00  0.00           H  
+HETATM 2995  O   HOH A 999      49.012  34.429   3.015  1.00  0.00           O  
+HETATM 2996  H1  HOH A 999      48.678  33.756   2.422  1.00  0.00           H  
+HETATM 2997  H2  HOH A 999      49.811  34.053   3.381  1.00  0.00           H  
+HETATM 2998  O   HOH A1000      14.621  47.950  33.963  1.00  0.00           O  
+HETATM 2999  H1  HOH A1000      15.556  47.981  33.760  1.00  0.00           H  
+HETATM 3000  H2  HOH A1000      14.188  48.178  33.142  1.00  0.00           H  
+HETATM 3001  O   HOH A1001      38.530  31.297  34.589  1.00  0.00           O  
+HETATM 3002  H1  HOH A1001      39.245  31.393  33.960  1.00  0.00           H  
+HETATM 3003  H2  HOH A1001      37.975  30.612  34.221  1.00  0.00           H  
+HETATM 3004  O   HOH A1002      11.427   6.378  17.630  1.00  0.00           O  
+HETATM 3005  H1  HOH A1002      11.934   5.591  17.832  1.00  0.00           H  
+HETATM 3006  H2  HOH A1002      11.528   6.934  18.400  1.00  0.00           H  
+HETATM 3007  O   HOH A1003      25.470   0.853  26.518  1.00  0.00           O  
+HETATM 3008  H1  HOH A1003      25.395   1.360  27.326  1.00  0.00           H  
+HETATM 3009  H2  HOH A1003      24.949   1.337  25.880  1.00  0.00           H  
+HETATM 3010  O   HOH A1004      44.358  33.493  17.591  1.00  0.00           O  
+HETATM 3011  H1  HOH A1004      44.023  32.687  17.196  1.00  0.00           H  
+HETATM 3012  H2  HOH A1004      45.106  33.211  18.115  1.00  0.00           H  
+HETATM 3013  O   HOH A1005      39.339  18.161  36.351  1.00  0.00           O  
+HETATM 3014  H1  HOH A1005      39.070  17.746  37.170  1.00  0.00           H  
+HETATM 3015  H2  HOH A1005      40.042  18.758  36.602  1.00  0.00           H  
+HETATM 3016  O   HOH A1006      19.784  44.582  16.458  1.00  0.00           O  
+HETATM 3017  H1  HOH A1006      20.494  45.012  15.981  1.00  0.00           H  
+HETATM 3018  H2  HOH A1006      19.678  43.737  16.024  1.00  0.00           H  
+HETATM 3019  O   HOH A1007      10.990  44.441  28.218  1.00  0.00           O  
+HETATM 3020  H1  HOH A1007      11.195  43.703  28.791  1.00  0.00           H  
+HETATM 3021  H2  HOH A1007      10.583  45.087  28.792  1.00  0.00           H  
+HETATM 3022  O   HOH A1008      34.288  41.400   2.723  1.00  0.00           O  
+HETATM 3023  H1  HOH A1008      34.436  40.455   2.695  1.00  0.00           H  
+HETATM 3024  H2  HOH A1008      34.321  41.676   1.809  1.00  0.00           H  
+HETATM 3025  O   HOH A1009      49.206  49.302  41.341  1.00  0.00           O  
+HETATM 3026  H1  HOH A1009      48.761  49.953  41.884  1.00  0.00           H  
+HETATM 3027  H2  HOH A1009      49.876  48.929  41.911  1.00  0.00           H  
+HETATM 3028  O   HOH A1010      40.539  41.039  38.151  1.00  0.00           O  
+HETATM 3029  H1  HOH A1010      39.832  41.451  37.653  1.00  0.00           H  
+HETATM 3030  H2  HOH A1010      41.340  41.335  37.722  1.00  0.00           H  
+HETATM 3031  O   HOH A1011       1.010  39.947  28.635  1.00  0.00           O  
+HETATM 3032  H1  HOH A1011       1.775  40.169  28.103  1.00  0.00           H  
+HETATM 3033  H2  HOH A1011       1.182  39.061  28.947  1.00  0.00           H  
+HETATM 3034  O   HOH A1012      49.720  43.120  24.185  1.00  0.00           O  
+HETATM 3035  H1  HOH A1012      49.748  42.916  23.250  1.00  0.00           H  
+HETATM 3036  H2  HOH A1012      48.819  43.398  24.344  1.00  0.00           H  
+HETATM 3037  O   HOH A1013      37.634  40.802  39.496  1.00  0.00           O  
+HETATM 3038  H1  HOH A1013      37.408  39.992  39.954  1.00  0.00           H  
+HETATM 3039  H2  HOH A1013      38.583  40.870  39.582  1.00  0.00           H  
+HETATM 3040  O   HOH A1014      18.131  34.259  15.777  1.00  0.00           O  
+HETATM 3041  H1  HOH A1014      18.312  34.737  16.587  1.00  0.00           H  
+HETATM 3042  H2  HOH A1014      17.331  33.769  15.961  1.00  0.00           H  
+HETATM 3043  O   HOH A1015      46.095   5.170  48.188  1.00  0.00           O  
+HETATM 3044  H1  HOH A1015      47.030   5.310  48.034  1.00  0.00           H  
+HETATM 3045  H2  HOH A1015      45.661   5.834  47.656  1.00  0.00           H  
+HETATM 3046  O   HOH A1016      47.854  11.464  17.569  1.00  0.00           O  
+HETATM 3047  H1  HOH A1016      46.954  11.776  17.466  1.00  0.00           H  
+HETATM 3048  H2  HOH A1016      48.323  11.831  16.822  1.00  0.00           H  
+HETATM 3049  O   HOH A1017      14.573  22.744  34.903  1.00  0.00           O  
+HETATM 3050  H1  HOH A1017      15.212  22.553  34.216  1.00  0.00           H  
+HETATM 3051  H2  HOH A1017      13.768  22.322  34.608  1.00  0.00           H  
+HETATM 3052  O   HOH A1018      47.040  15.538  15.727  1.00  0.00           O  
+HETATM 3053  H1  HOH A1018      47.116  16.072  14.936  1.00  0.00           H  
+HETATM 3054  H2  HOH A1018      47.012  14.638  15.409  1.00  0.00           H  
+HETATM 3055  O   HOH A1019      49.131  25.861  17.631  1.00  0.00           O  
+HETATM 3056  H1  HOH A1019      48.599  25.524  16.910  1.00  0.00           H  
+HETATM 3057  H2  HOH A1019      48.794  25.420  18.408  1.00  0.00           H  
+HETATM 3058  O   HOH A1020       4.033  44.625  35.493  1.00  0.00           O  
+HETATM 3059  H1  HOH A1020       4.046  44.159  34.657  1.00  0.00           H  
+HETATM 3060  H2  HOH A1020       3.113  44.640  35.748  1.00  0.00           H  
+HETATM 3061  O   HOH A1021      37.973  46.358   9.636  1.00  0.00           O  
+HETATM 3062  H1  HOH A1021      37.824  47.247   9.959  1.00  0.00           H  
+HETATM 3063  H2  HOH A1021      38.912  46.319   9.462  1.00  0.00           H  
+HETATM 3064  O   HOH A1022      35.859  39.993   9.841  1.00  0.00           O  
+HETATM 3065  H1  HOH A1022      35.806  39.289   9.195  1.00  0.00           H  
+HETATM 3066  H2  HOH A1022      36.781  40.023  10.091  1.00  0.00           H  
+HETATM 3067  O   HOH A1023      27.164  18.385  27.109  1.00  0.00           O  
+HETATM 3068  H1  HOH A1023      27.541  18.734  27.917  1.00  0.00           H  
+HETATM 3069  H2  HOH A1023      26.388  17.905  27.391  1.00  0.00           H  
+HETATM 3070  O   HOH A1024      43.009   0.618  37.643  1.00  0.00           O  
+HETATM 3071  H1  HOH A1024      43.436   0.145  38.357  1.00  0.00           H  
+HETATM 3072  H2  HOH A1024      42.813   1.479  38.007  1.00  0.00           H  
+END
\ No newline at end of file
diff --git a/examples/water_1024/waterbox_31ang.pdb b/examples/water_1024/waterbox_31ang.pdb
new file mode 100644
index 000000000..75a37cddc
--- /dev/null
+++ b/examples/water_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/examples/water_dimer/fullpol.xml b/examples/water_dimer/fullpol.xml
new file mode 100644
index 000000000..f9ee3c764
--- /dev/null
+++ b/examples/water_dimer/fullpol.xml
@@ -0,0 +1,46 @@
+<!-- Note that the atom types "name" are numeric - this is because of how AMOEBA/MPID assign anchor atoms -->
+<ForceField>
+ <AtomTypes>
+  <Type name="380" class="OW" element="O" mass="15.999"/>
+  <Type name="381" class="HW" element="H" mass="1.008"/>
+ </AtomTypes>
+ <Residues>
+  <Residue name="HOH">
+   <Atom name="H1" type="381"/>
+   <Atom name="H2" type="381"/>
+   <Atom name="O" type="380"/>
+   <Bond from="0" to="2"/>
+   <Bond from="1" to="2"/>
+ </Residue>
+ </Residues>
+ <HarmonicBondForce>
+  <Bond class1="OW" class2="HW" length="0.09572" k="376560"/>
+ </HarmonicBondForce>
+ <HarmonicAngleForce>
+  <Angle class1="HW" class2="OW" class3="HW" angle="1.82421813418" k="460.24"/>
+ </HarmonicAngleForce>
+ <NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
+  <Atom type="380" charge="-0.0" sigma="0.3255" epsilon="0.677808"/>
+  <Atom type="381" charge="0.0" sigma="1" epsilon="0"/>
+ </NonbondedForce>
+ <MPIDForce>
+   <Multipole type="380" kz="-381" kx="381"
+             c0="-0.803721"
+             dX="0.0" dY="0.0"  dZ="-0.00784325"
+             qXX="0.000366476" qXY="0.0" qYY="-0.000381799" qXZ="0.0" qYZ="0.0" qZZ="1.53231e-05"
+             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"
+             />
+   <Multipole type="381" kz="380" kx="381"
+             c0="0.401876"
+             dX="-0.00121713" dY="0.0"  dZ="-0.00095895"
+             qXX="6.7161e-06" qXY="0.0" qYY="-3.37874e-05" qXZ="1.25905e-05" qYZ="0.0" qZZ="2.70713e-05"
+             oXXX="0.0" oXXY="0.0" oXYY="0.0" oYYY="0.0" oXXZ="0.0" oXYZ="0.0" oYYZ="0.0" oXZZ="0.0" oYZZ="0.0" oZZZ="0.0"
+             />
+   <Polarize type="380" polarizabilityXX="1.1249e-03" polarizabilityYY="1.1249e-03" polarizabilityZZ="1.1249e-03" thole="0.33"/>
+   <Polarize type="381" polarizabilityXX="2.6906e-04" polarizabilityYY="2.6906e-04" polarizabilityZZ="2.6906e-04" thole="0.33"/>
+ </MPIDForce>
+</ForceField>
+
+<!--  Dump unwanted parameters here!
+  <Atom type="380" charge="-0.0" sigma="0.31983264" epsilon="0.677808"/>
+-->
diff --git a/examples/water_dimer/ref_out b/examples/water_dimer/ref_out
new file mode 100644
index 000000000..721b98623
--- /dev/null
+++ b/examples/water_dimer/ref_out
@@ -0,0 +1,15 @@
+# Electrostatic Energy (kJ/mol)
+-7.293558858268511
+[1.1249001 0.26906   0.26906   1.1249001 0.26906   0.26906  ]
+[0.33 0.33 0.33 0.33 0.33 0.33]
+None
+# Polarizable Electrostatic Energy (kJ/mol)
+-7.7266276346654195
+[[ 0.00543887 -0.00743447 -0.00622844]
+ [ 0.00367873 -0.0041697  -0.00312143]
+ [ 0.00113823 -0.00186278 -0.00046946]
+ [ 0.01158455 -0.01229083  0.00133143]
+ [ 0.00168802 -0.0020649   0.00157321]
+ [ 0.00199699 -0.00112192  0.0002542 ]]
+1
+True
diff --git a/examples/water_dimer/run_admp.py b/examples/water_dimer/run_admp.py
new file mode 100755
index 000000000..3738b17d4
--- /dev/null
+++ b/examples/water_dimer/run_admp.py
@@ -0,0 +1,190 @@
+#!/usr/bin/env python
+import sys
+import numpy as np
+import jax.numpy as jnp
+from jax import grad, value_and_grad
+from jax_md import partition, space
+import dmff
+from dmff.admp.settings import *
+from dmff.admp.multipole import convert_cart2harm
+from dmff.admp.pme import ADMPPmeForce
+from dmff.admp.parser import *
+from dmff.admp.disp_pme import ADMPDispPmeForce
+from dmff.admp.pairwise import generate_pairwise_interaction, TT_damping_qq_c6_kernel
+
+
+import linecache
+def get_line_context(file_path, line_number):
+    return linecache.getline(file_path,line_number).strip()
+
+
+# below is the validation code
+if __name__ == '__main__':
+    pdb = str('dimer.pdb')
+    xml = str('fullpol.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
+    #E1 = onebodyenergy(n_atoms, positions)
+    #print(E1)
+
+    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()]
+    )
+
+    c0 = []
+    c6_list = []
+    #compute geometry-dependent terms
+    b=[np.arange(n_atoms)[i:i+3] for i in range(0,len(np.arange(n_atoms)),3)]
+    for i in b:
+        O = positions[i][0]
+        H1 = positions[i][1]
+        H2 = positions[i][2]
+        bond1_len = (np.linalg.norm(H1-O))
+        bond2_len = (np.linalg.norm(H2-O))
+        bond1 = H1-O
+        bond2 = H2-O
+        cos_angle = np.dot(bond1,bond2)/(bond1_len * bond2_len)
+        angle = np.arccos(cos_angle)*180/np.pi 
+        dipole = -0.016858755+0.002287251*angle + 0.239667591*bond1_len + (-0.070483437)*bond2_len
+        charge_H = dipole/bond1_len 
+        charge_O=charge_H*(-2)
+        C6_H = (-2.36066199 + (-0.007049238)*angle + 1.949429648*bond1_len + 2.097120784*bond2_len) * 0.529**6 * 2625.5
+        C6_O = (-8.641301261 + 0.093247893*angle + 11.90395358*(bond1_len+bond2_len)) * 0.529**6 * 2625.5
+        c0.append(charge_O)
+        c0.append(charge_H)
+        c0.append(charge_H)
+        c6_list.append(np.sqrt(C6_O))
+        c6_list.append(np.sqrt(C6_H))
+        c6_list.append(np.sqrt(C6_H))
+
+
+    # change leading term
+    #Q[:,0]=c0
+
+    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)
+
+    ## ind paras
+    pol = np.vstack(
+        [(atom.polarizabilityXX, atom.polarizabilityYY, atom.polarizabilityZZ) for atom in atomDicts.values()]
+    )
+    pol = jnp.array(pol.astype(np.float32))
+    pol = 1000*jnp.mean(pol,axis=1)
+
+    tholes = np.vstack(
+        [atom.thole  for atom in atomDicts.values()]
+    )
+    tholes = jnp.array(tholes.astype(np.float32))
+    tholes = jnp.mean(tholes,axis=1) 
+    defaultTholeWidth=8
+   
+
+   
+    
+    lmax = 2
+    pmax = 10
+
+    # construct the C list
+    c_list = np.zeros((3, n_atoms))
+    a_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]=37.19677405
+        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
+        # b, Bohr^-1
+        b_list[a] = 2.00095977
+        b_list[b] = 1.999519942
+        b_list[c] = 1.999519942
+        # a, Hartree
+        a_list[a] = 0
+        a_list[b] = 0
+        a_list[c] = 0
+    
+    # change the leading term
+    c_list[0]=c6_list
+    c_list = jnp.array(c_list.T)
+    q_list = c0
+    # Finish data preparation
+    # -------------------------------------------------------------------------------------
+    # parameters should be ready: 
+    # geometric variables: positions, box
+    # atomic parameters: Q_local, c_list
+    # topological parameters: covalent_map, mScales, pScales, dScales
+    # general force field setting parameters: rc, ethresh, lmax, pmax
+
+
+    # get neighbor list using jax_md
+    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
+
+    # electrostatic
+    # pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=True)
+    pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=False)
+    pme_force.update_env('kappa', 0.657065221219616)
+    E, F = pme_force.get_forces(positions, box, pairs, Q_local, mScales)
+    print('# Electrostatic Energy (kJ/mol)')
+    E, F = pme_force.get_forces(positions, box, pairs, Q_local, mScales)
+    print(E)
+    # print(U_ind)
+
+    pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=True)
+    pme_force.update_env('kappa', 0.657065221219616)
+    print(pol)
+    print(tholes)
+    import pickle
+    # with open('amoeba/dip_2.pickle', 'rb') as ifile:
+    #     U_ind = jnp.array(pickle.load(ifile) * 10)
+    U_ind = None
+    print(U_ind)
+    E, F = pme_force.get_forces(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, U_init=U_ind)
+    print('# Polarizable Electrostatic Energy (kJ/mol)')
+    print(E)
+    print(pme_force.U_ind)
+    print(pme_force.n_cycle)
+    print(pme_force.lconverg)
+
diff --git a/examples/water_fullpol/forcefield.xml b/examples/water_fullpol/forcefield.xml
new file mode 100644
index 000000000..68daec262
--- /dev/null
+++ b/examples/water_fullpol/forcefield.xml
@@ -0,0 +1,40 @@
+<!-- Note that the atom types "name" are numeric - this is because of how AMOEBA/MPID assign anchor atoms -->
+<ForceField>
+ <AtomTypes>
+  <Type name="380" class="OW" element="O" mass="15.999"/>
+  <Type name="381" class="HW" element="H" mass="1.008"/>
+ </AtomTypes>
+ <Residues>
+  <Residue name="HOH">
+   <Atom name="H1" type="381"/>
+   <Atom name="H2" type="381"/>
+   <Atom name="O" type="380"/>
+   <Bond from="0" to="2"/>
+   <Bond from="1" to="2"/>
+ </Residue>
+ </Residues>
+
+ <ADMPDispForce mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00">
+   <Atom type="380" A="1203470.743" B="37.81265679" Q="-0.741706" C6="0.001383816" C8="7.27065e-05" C10="1.8076465e-6"/>
+   <Atom type="381" A="83.2283563" B="37.78544799"  Q="0.370853" C6="5.7929e-05" C8="1.416624e-06" C10="2.26525e-08"/>
+ </ADMPDispForce>
+
+ <ADMPPmeForce lmax="2" 
+     mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00" 
+     pScale12="0.00" pScale13="0.00" pScale14="0.00" pScale15="1.00" pScale16="1.00" 
+     dScale12="1.00" dScale13="1.00" dScale14="1.00" dScale15="1.00" dScale16="1.00">
+   <Atom type="380" kz="381" kx="-381"
+             c0="-0.803721"
+             dX="0.0" dY="0.0"  dZ="-0.00784325"
+             qXX="0.000366476" qXY="0.0" qYY="-0.000381799" qXZ="0.0" qYZ="0.0" qZZ="1.53231e-05"
+             />
+   <Atom type="381" kz="380" kx="381"
+             c0="0.401876"
+             dX="-0.00121713" dY="0.0"  dZ="-0.00095895"
+             qXX="6.7161e-06" qXY="0.0" qYY="-3.37874e-05" qXZ="1.25905e-05" qYZ="0.0" qZZ="2.70713e-05"
+             />
+   <Polarize type="380" polarizabilityXX="1.1249e-03" polarizabilityYY="1.1249e-03" polarizabilityZZ="1.1249e-03" thole="0.33"/>
+   <Polarize type="381" polarizabilityXX="2.6906e-04" polarizabilityYY="2.6906e-04" polarizabilityZZ="2.6906e-04" thole="0.33"/>
+ </ADMPPmeForce>
+</ForceField>
+
diff --git a/examples/water_fullpol/monopole_nonpol/forcefield.xml b/examples/water_fullpol/monopole_nonpol/forcefield.xml
new file mode 100644
index 000000000..e109e3bff
--- /dev/null
+++ b/examples/water_fullpol/monopole_nonpol/forcefield.xml
@@ -0,0 +1,24 @@
+<!-- Note that the atom types "name" are numeric - this is because of how AMOEBA/MPID assign anchor atoms -->
+<ForceField>
+ <AtomTypes>
+  <Type name="380" class="OW" element="O" mass="15.999"/>
+  <Type name="381" class="HW" element="H" mass="1.008"/>
+ </AtomTypes>
+ <Residues>
+  <Residue name="OOO">
+   <Atom name="O" type="380"/>
+ </Residue>
+  <Residue name="HHH">
+   <Atom name="H" type="381"/>
+ </Residue>
+ </Residues>
+
+ <ADMPPmeForce lmax="0" 
+     mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00" 
+     pScale12="0.00" pScale13="0.00" pScale14="0.00" pScale15="1.00" pScale16="1.00" 
+     dScale12="0.00" dScale13="0.00" dScale14="0.00" dScale15="1.00" dScale16="1.00">
+   <Atom type="380" c0="-0.803721" />
+   <Atom type="381" c0="0.803721"  />
+ </ADMPPmeForce>
+</ForceField>
+
diff --git a/examples/water_fullpol/monopole_nonpol/pair.pdb b/examples/water_fullpol/monopole_nonpol/pair.pdb
new file mode 100644
index 000000000..6795c61ff
--- /dev/null
+++ b/examples/water_fullpol/monopole_nonpol/pair.pdb
@@ -0,0 +1,8 @@
+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   OOO A   1      12.434   3.404   1.540  1.00  0.00           O  
+HETATM    2  H   HHH A   2      14.216   1.424   1.103  1.00  0.00           H
+ENDMDL
+END
+
diff --git a/examples/water_fullpol/monopole_nonpol/ref_out b/examples/water_fullpol/monopole_nonpol/ref_out
new file mode 100644
index 000000000..9381dfad3
--- /dev/null
+++ b/examples/water_fullpol/monopole_nonpol/ref_out
@@ -0,0 +1,2 @@
+Electrostatic Energy (kJ/mol):
+-332.9216
diff --git a/examples/water_fullpol/monopole_nonpol/run.py b/examples/water_fullpol/monopole_nonpol/run.py
new file mode 100755
index 000000000..43527a16d
--- /dev/null
+++ b/examples/water_fullpol/monopole_nonpol/run.py
@@ -0,0 +1,35 @@
+#!/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, grad
+import pickle
+
+if __name__ == '__main__':
+    
+    H = Hamiltonian('forcefield.xml')
+    pdb = app.PDBFile("pair.pdb")
+    rc = 6
+    # generator stores all force field parameters
+    pme_generator = H.getGenerators()[0]
+    
+    pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom)[0]
+
+    # 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    
+
+    E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, pme_generator.params)
+
+    print('Electrostatic Energy (kJ/mol):')
+    print(E_pme)
+
diff --git a/examples/water_fullpol/monopole_polarizable/forcefield.xml b/examples/water_fullpol/monopole_polarizable/forcefield.xml
new file mode 100644
index 000000000..1f98e72f6
--- /dev/null
+++ b/examples/water_fullpol/monopole_polarizable/forcefield.xml
@@ -0,0 +1,32 @@
+<!-- Note that the atom types "name" are numeric - this is because of how AMOEBA/MPID assign anchor atoms -->
+<ForceField>
+ <AtomTypes>
+  <Type name="380" class="OW" element="O" mass="15.999"/>
+  <Type name="381" class="HW" element="H" mass="1.008"/>
+ </AtomTypes>
+ <Residues>
+  <Residue name="HOH">
+   <Atom name="H1" type="381"/>
+   <Atom name="H2" type="381"/>
+   <Atom name="O" type="380"/>
+   <Bond from="0" to="2"/>
+   <Bond from="1" to="2"/>
+ </Residue>
+ </Residues>
+
+ <ADMPDispForce mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00">
+   <Atom type="380" A="1203470.743" B="37.81265679" Q="-0.741706" C6="0.001383816" C8="7.27065e-05" C10="1.8076465e-6"/>
+   <Atom type="381" A="83.2283563" B="37.78544799"  Q="0.370853" C6="5.7929e-05" C8="1.416624e-06" C10="2.26525e-08"/>
+ </ADMPDispForce>
+
+ <ADMPPmeForce lmax="0" 
+     mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00" 
+     pScale12="0.00" pScale13="0.00" pScale14="0.00" pScale15="1.00" pScale16="1.00" 
+     dScale12="1.00" dScale13="1.00" dScale14="1.00" dScale15="1.00" dScale16="1.00">
+   <Atom type="380" c0="-0.803721" />
+   <Atom type="381" c0="0.401876" />
+   <Polarize type="380" polarizabilityXX="1.1249e-03" polarizabilityYY="1.1249e-03" polarizabilityZZ="1.1249e-03" thole="0.33"/>
+   <Polarize type="381" polarizabilityXX="2.6906e-04" polarizabilityYY="2.6906e-04" polarizabilityZZ="2.6906e-04" thole="0.33"/>
+ </ADMPPmeForce>
+</ForceField>
+
diff --git a/examples/water_fullpol/monopole_polarizable/pair.pdb b/examples/water_fullpol/monopole_polarizable/pair.pdb
new file mode 100644
index 000000000..6795c61ff
--- /dev/null
+++ b/examples/water_fullpol/monopole_polarizable/pair.pdb
@@ -0,0 +1,8 @@
+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   OOO A   1      12.434   3.404   1.540  1.00  0.00           O  
+HETATM    2  H   HHH A   2      14.216   1.424   1.103  1.00  0.00           H
+ENDMDL
+END
+
diff --git a/examples/water_fullpol/monopole_polarizable/ref_out b/examples/water_fullpol/monopole_polarizable/ref_out
new file mode 100644
index 000000000..e2de1563f
--- /dev/null
+++ b/examples/water_fullpol/monopole_polarizable/ref_out
@@ -0,0 +1,2 @@
+Electrostatic Energy (kJ/mol):
+-86692.45
diff --git a/examples/water_fullpol/monopole_polarizable/run.py b/examples/water_fullpol/monopole_polarizable/run.py
new file mode 100755
index 000000000..824d4788d
--- /dev/null
+++ b/examples/water_fullpol/monopole_polarizable/run.py
@@ -0,0 +1,35 @@
+#!/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, grad
+import pickle
+
+if __name__ == '__main__':
+    
+    H = Hamiltonian('forcefield.xml')
+    pdb = app.PDBFile("waterbox_31ang.pdb")
+    rc = 6
+    # generator stores all force field parameters
+    pme_generator = H.getGenerators()[1]
+    
+    pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom)[1]
+
+    # 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    
+
+    E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, pme_generator.params)
+
+    print('Electrostatic Energy (kJ/mol):')
+    print(E_pme)
+
diff --git a/examples/water_fullpol/monopole_polarizable/waterbox_31ang.pdb b/examples/water_fullpol/monopole_polarizable/waterbox_31ang.pdb
new file mode 100644
index 000000000..75a37cddc
--- /dev/null
+++ b/examples/water_fullpol/monopole_polarizable/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/water_fullpol/mpid_dip.pickle b/examples/water_fullpol/mpid_dip.pickle
new file mode 100644
index 000000000..5c5bf57f6
Binary files /dev/null and b/examples/water_fullpol/mpid_dip.pickle differ
diff --git a/examples/water_fullpol/mpid_ref/forcefield.xml b/examples/water_fullpol/mpid_ref/forcefield.xml
new file mode 100644
index 000000000..9fa88a0de
--- /dev/null
+++ b/examples/water_fullpol/mpid_ref/forcefield.xml
@@ -0,0 +1,49 @@
+<!-- Note that the atom types "name" are numeric - this is because of how AMOEBA/MPID assign anchor atoms -->
+<ForceField>
+ <AtomTypes>
+  <Type name="380" class="OW" element="O" mass="15.999"/>
+  <Type name="381" class="HW" element="H" mass="1.008"/>
+ </AtomTypes>
+ <Residues>
+  <Residue name="HOH">
+   <Atom name="H1" type="381"/>
+   <Atom name="H2" type="381"/>
+   <Atom name="O" type="380"/>
+   <Bond from="0" to="2"/>
+   <Bond from="1" to="2"/>
+ </Residue>
+ </Residues>
+ <CustomNonbondedForce bondCutoff="4" 
+    energy="A*exp(-B*r)+(-138.93542)*exp(-B*r)*(1+B*r)*Q/r-(1-exp(-B*r)*(1+B*r+0.5*(B*r)^2+(B*r)^3/6+(B*r)^4/24+(B*r)^5/120+(B*r)^6/720))*C6/(r^6) - C8/(r^8) - C10/(r^10);
+    B=sqrt(B1*B2);Q=Q1*Q2; C6=sqrt(C61*C62); C8=sqrt(C81*C82); C10=sqrt(C101*C102); A=sqrt(A1*A2)" >
+    <PerParticleParameter name="A"/>
+    <PerParticleParameter name="B"/>
+    <PerParticleParameter name="Q"/>
+    <PerParticleParameter name="C6"/>
+    <PerParticleParameter name="C8"/>
+    <PerParticleParameter name="C10"/>
+    <Atom type="380"  A="1203470.743" B="37.81265679"  Q="-0.741706"  C6="1.3836E-03" C8="7.27065e-05" C10="1.8076465e-06"/>
+    <Atom type="381"  A="83.2283563"  B="37.78544799"  Q="0.370853" C6="5.7929E-05" C8="1.416624e-06" C10="2.26525e-08"/>
+ </CustomNonbondedForce>
+
+ <MPIDForce>
+   <Multipole type="380" kz="381" kx="-381"
+             c0="-0.803721"
+             dX="0.0" dY="0.0"  dZ="-0.00784325"
+             qXX="0.000366476" qXY="0.0" qYY="-0.000381799" qXZ="0.0" qYZ="0.0" qZZ="1.53231e-05"
+             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"
+             />
+   <Multipole type="381" kz="380" kx="381"
+             c0="0.401876"
+             dX="-0.00121713" dY="0.0"  dZ="-0.00095895"
+             qXX="6.7161e-06" qXY="0.0" qYY="-3.37874e-05" qXZ="1.25905e-05" qYZ="0.0" qZZ="2.70713e-05"
+             oXXX="0.0" oXXY="0.0" oXYY="0.0" oYYY="0.0" oXXZ="0.0" oXYZ="0.0" oYYZ="0.0" oXZZ="0.0" oYZZ="0.0" oZZZ="0.0"
+             />
+   <Polarize type="380" polarizabilityXX="1.1249e-03" polarizabilityYY="1.1249e-03" polarizabilityZZ="1.1249e-03" thole="0.33"/>
+   <Polarize type="381" polarizabilityXX="2.6906e-04" polarizabilityYY="2.6906e-04" polarizabilityZZ="2.6906e-04" thole="0.33"/>
+ </MPIDForce>
+</ForceField>
+
+<!--  Dump unwanted parameters here!
+  <Atom type="380" charge="-0.0" sigma="0.31983264" epsilon="0.677808"/>
+-->
diff --git a/examples/water_fullpol/mpid_ref/modified_odipole.xml b/examples/water_fullpol/mpid_ref/modified_odipole.xml
new file mode 100755
index 000000000..1059ad43f
--- /dev/null
+++ b/examples/water_fullpol/mpid_ref/modified_odipole.xml
@@ -0,0 +1,48 @@
+<ForceField>
+ <AtomTypes>
+  <Type name="1" class="OW" element="O" mass="15.99943"/>
+  <Type name="2" class="HW" element="H" mass="1.007947"/>
+  <Type name="3" class="H2W" element="H" mass="1.007947"/>
+  <Type name="4" class="MW"  mass="0"/>
+ </AtomTypes>
+ <Residues>  
+  <Residue name="HOH">
+   <Atom name="O" type="1"/>
+   <Atom name="H1" type="2"/>
+   <Atom name="H2" type="3"/>
+   <Atom name="M" type="4"/>
+   <VirtualSite type="average3" index="3" atom1="0" atom2="1" atom3="2" weight1="0.73612" weight2="0.13194" weight3="0.13194"/>
+   <Bond from="0" to="1"/>
+   <Bond from="0" to="2"/>
+  </Residue>
+ </Residues>
+ <AmoebaMultipoleForce  direct11Scale="1.0"  direct12Scale="1.0"  direct13Scale="1.0"  direct14Scale="1.0"
+    mpole12Scale="0.5"  mpole13Scale="0.5"  mpole14Scale="0.8"  mpole15Scale="0.8"  mutual11Scale="0.0"
+    mutual12Scale="0.0"  mutual13Scale="1.0"  mutual14Scale="1.0"  polar12Scale="1.0"  polar13Scale="0.0"
+    polar14Intra="0.5"  polar14Scale="1.0"  polar15Scale="1.0"  >
+     <Multipole type="1" kz="-2" kx="3" c0="-0.741706" d1="0" d2="0" d3="-0.00784325" q11="0.000366476" q21="0" q22="-0.000381799" q31="0" q32="0" q33="1.53231e-05" /> />
+     <Multipole type="2" kz="1" kx="3" c0="0.370853" d1="-0.00121713" d2="0" d3="-0.00095895" q11="6.7161e-06" q21="0" q22="-3.37874e-05" q31="1.25905e-05" q32="0" q33="2.70713e-05"  />
+     <Multipole type="3" kz="1" kx="2" c0="0.370853" d1="-0.00121713" d2="0" d3="-0.00095895" q11="6.7161e-06" q21="0" q22="-3.37874e-05" q31="1.25905e-05" q32="0" q33="2.70713e-05" />
+     <Multipole type="4" kz="0" kx="0" c0="0.0" d1="0" d2="0" d3="0" q11="0" q21="0" q22="0" q31="0" q32="0" q33="0" />
+     <Polarize type="1" polarizability="1.1249e-03" thole="0.33" pgrp1="1" />
+     <Polarize type="2" polarizability="2.6906e-04" thole="0.33" pgrp1="1" />
+     <Polarize type="3" polarizability="2.6906e-04" thole="0.33" pgrp1="1" />
+     <Polarize type="4" polarizability="0" thole="0.33" pgrp1="1" />
+</AmoebaMultipoleForce>
+ <CustomNonbondedForce bondCutoff="4"
+    energy="2625.5*A*exp(-B*18.89726878*r)+(-2625.5)*exp(-B*18.89726878*r)*(1+B*18.89726878*r)*Q/(18.89726878*r)-(1-exp(-B*18.89726878*r)*(1+B*18.89726878*r+0.5*(B*18.89726878*r)^2+(B*18.89726878*r)^3/6+(B*18.89726878*r)^4/24+(B*18.89726878*r)^5/120+(B*18.89726878*r)^6/720))*C6/(r^6) - C8/(r^8) - C10/(r^10);
+    B=sqrt(B1*B2);Q=Q1*Q2; C6=sqrt(C61*C62); C8=sqrt(C81*C82); C10=sqrt(C101*C102); A=sqrt(A1*A2)" >
+
+    <PerParticleParameter name="B"/>
+    <PerParticleParameter name="Q"/>
+    <PerParticleParameter name="C6"/>
+    <PerParticleParameter name="C8"/>
+    <PerParticleParameter name="C10"/>
+    <PerParticleParameter name="A"/>
+    <Atom class="OW"  B="2.00095977"  Q="-0.741706"  C6="1.3836E-03" C8="7.27065e-05" C10="1.8076465e-06" A="458.3777"/>
+    <Atom class="HW"  B="1.999519942" Q="0.370853" C6="5.7929E-05" C8="1.416624e-06" C10="2.26525e-08" A="0.0317"/>
+    <Atom class="H2W"  B="1.999519942" Q="0.370853" C6="5.7929E-05" C8="1.416624e-06" C10="2.26525e-08" A="0.0317"/>
+    <Atom class="MW"  B="0" Q="0" C6="0" C8="0" C10="0" A="0"/>
+ </CustomNonbondedForce>
+
+</ForceField>
diff --git a/examples/water_fullpol/mpid_ref/residues.xml b/examples/water_fullpol/mpid_ref/residues.xml
new file mode 100644
index 000000000..3d4f36fb8
--- /dev/null
+++ b/examples/water_fullpol/mpid_ref/residues.xml
@@ -0,0 +1,6 @@
+ <Residues>
+  <Residue name="HOH">
+   <Bond from="O" to="H1"/>
+   <Bond from="O" to="H2"/>
+  </Residue>
+ </Residues>
diff --git a/examples/water_fullpol/mpid_ref/results.txt b/examples/water_fullpol/mpid_ref/results.txt
new file mode 100644
index 000000000..683f32fdb
--- /dev/null
+++ b/examples/water_fullpol/mpid_ref/results.txt
@@ -0,0 +1,10 @@
+rc  ES          DISP+DMP
+8   -81315.81   35621.66
+9   -81314.25   35505.93
+10  -81315.59   35433.66
+11  -81313.51   35385.35
+12  -81314.35   35351.96
+13  -81312.26   35328.26
+14  -81313.69   35310.97
+15  -81312.15   35298.00
+
diff --git a/examples/water_fullpol/mpid_ref/run.py b/examples/water_fullpol/mpid_ref/run.py
new file mode 100755
index 000000000..ef2ac1833
--- /dev/null
+++ b/examples/water_fullpol/mpid_ref/run.py
@@ -0,0 +1,38 @@
+#!/usr/bin/env python
+import sys
+from openmm import *
+from openmm.app import *
+from openmm.unit import *
+import openmm.app as app
+import mpidplugin
+
+
+if __name__ == '__main__':
+
+    ff = ForceField('forcefield.xml')
+    nb_gen, pme_gen = ff.getGenerators()
+    app.Topology.loadBondDefinitions("residues.xml")
+    pdb = app.PDBFile("waterbox_31ang.pdb")
+    rc = 15
+    system = ff.createSystem(pdb.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=PME, rigidWater=False)
+
+    nb_force, pme_force, _ = system.getForces()
+    pme_gen.force.setPolarizationType(0)
+    nb_force.setForceGroup(1)
+    pme_force.setForceGroup(2)
+    
+    platform = Platform.getPlatformByName('Reference')
+    properties = {}
+
+    integrator = LangevinIntegrator(300*kelvin, 1.0/picosecond, 0.5*femtosecond)
+
+    simulation = Simulation(pdb.topology, system, integrator, platform, properties)
+    simulation.context.setPositions(pdb.positions)
+
+    state = simulation.context.getState(getEnergy=True, groups=2**2)
+    print('Electrostatic+Polarization Energy:')
+    print(state.getPotentialEnergy())
+
+    state = simulation.context.getState(getEnergy=True, groups=2**1)
+    print('Dispersion+Damping Energy:')
+    print(state.getPotentialEnergy())
diff --git a/examples/water_fullpol/mpid_ref/waterbox_31ang.pdb b/examples/water_fullpol/mpid_ref/waterbox_31ang.pdb
new file mode 100644
index 000000000..75a37cddc
--- /dev/null
+++ b/examples/water_fullpol/mpid_ref/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/water_fullpol/quadrupole_nonpol/forcefield.xml b/examples/water_fullpol/quadrupole_nonpol/forcefield.xml
new file mode 100644
index 000000000..e549cc52b
--- /dev/null
+++ b/examples/water_fullpol/quadrupole_nonpol/forcefield.xml
@@ -0,0 +1,38 @@
+<!-- Note that the atom types "name" are numeric - this is because of how AMOEBA/MPID assign anchor atoms -->
+<ForceField>
+ <AtomTypes>
+  <Type name="380" class="OW" element="O" mass="15.999"/>
+  <Type name="381" class="HW" element="H" mass="1.008"/>
+ </AtomTypes>
+ <Residues>
+  <Residue name="HOH">
+   <Atom name="H1" type="381"/>
+   <Atom name="H2" type="381"/>
+   <Atom name="O" type="380"/>
+   <Bond from="0" to="2"/>
+   <Bond from="1" to="2"/>
+ </Residue>
+ </Residues>
+
+ <ADMPDispForce mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00">
+   <Atom type="380" A="1203470.743" B="37.81265679" Q="-0.741706" C6="0.001383816" C8="7.27065e-05" C10="1.8076465e-6"/>
+   <Atom type="381" A="83.2283563" B="37.78544799"  Q="0.370853" C6="5.7929e-05" C8="1.416624e-06" C10="2.26525e-08"/>
+ </ADMPDispForce>
+
+ <ADMPPmeForce lmax="2" 
+     mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00" 
+     pScale12="0.00" pScale13="0.00" pScale14="0.00" pScale15="1.00" pScale16="1.00" 
+     dScale12="1.00" dScale13="1.00" dScale14="1.00" dScale15="1.00" dScale16="1.00">
+   <Atom type="380" kz="381" kx="-381"
+             c0="-0.803721"
+             dX="0.0" dY="0.0"  dZ="-0.00784325"
+             qXX="0.000366476" qXY="0.0" qYY="-0.000381799" qXZ="0.0" qYZ="0.0" qZZ="1.53231e-05"
+             />
+   <Atom type="381" kz="380" kx="381"
+             c0="0.401876"
+             dX="-0.00121713" dY="0.0"  dZ="-0.00095895"
+             qXX="6.7161e-06" qXY="0.0" qYY="-3.37874e-05" qXZ="1.25905e-05" qYZ="0.0" qZZ="2.70713e-05"
+             />
+ </ADMPPmeForce>
+</ForceField>
+
diff --git a/examples/water_fullpol/quadrupole_nonpol/ref_out b/examples/water_fullpol/quadrupole_nonpol/ref_out
new file mode 100644
index 000000000..d821c90c3
--- /dev/null
+++ b/examples/water_fullpol/quadrupole_nonpol/ref_out
@@ -0,0 +1,4 @@
+# Electrostatic+Polarization Energy:
+# -48774.72 kJ/mol
+# Dispersion+Damping Energy:
+# 35247.438 kJ/mol
diff --git a/examples/water_fullpol/quadrupole_nonpol/residues.xml b/examples/water_fullpol/quadrupole_nonpol/residues.xml
new file mode 100644
index 000000000..3d4f36fb8
--- /dev/null
+++ b/examples/water_fullpol/quadrupole_nonpol/residues.xml
@@ -0,0 +1,6 @@
+ <Residues>
+  <Residue name="HOH">
+   <Bond from="O" to="H1"/>
+   <Bond from="O" to="H2"/>
+  </Residue>
+ </Residues>
diff --git a/examples/water_fullpol/quadrupole_nonpol/run.py b/examples/water_fullpol/quadrupole_nonpol/run.py
new file mode 100755
index 000000000..469bd9068
--- /dev/null
+++ b/examples/water_fullpol/quadrupole_nonpol/run.py
@@ -0,0 +1,41 @@
+#!/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
+import pickle
+
+if __name__ == '__main__':
+    
+    H = Hamiltonian('forcefield.xml')
+    app.Topology.loadBondDefinitions("residues.xml")
+    pdb = app.PDBFile("waterbox_31ang.pdb")
+    rc = 6
+    # generator stores all force field parameters
+    disp_generator, pme_generator = H.getGenerators()
+    
+    pot_disp, pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom)
+
+    # 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    
+
+   
+    E_disp, F_disp = value_and_grad(pot_disp)(positions, box, pairs, disp_generator.params)
+    E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, pme_generator.params)
+
+    print('# Electrostatic+Polarization Energy:')
+    print('#', E_pme, 'kJ/mol')
+    print('# Dispersion+Damping Energy:')
+    print('#', E_disp, 'kJ/mol')
+   
+
diff --git a/examples/water_fullpol/quadrupole_nonpol/test.py b/examples/water_fullpol/quadrupole_nonpol/test.py
new file mode 100755
index 000000000..b00127426
--- /dev/null
+++ b/examples/water_fullpol/quadrupole_nonpol/test.py
@@ -0,0 +1,51 @@
+#!/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, grad
+import pickle
+
+if __name__ == '__main__':
+    
+    H = Hamiltonian('forcefield.xml')
+    app.Topology.loadBondDefinitions("residues.xml")
+    pdb = app.PDBFile("water_dimer.pdb")
+    rc = 6
+    # generator stores all force field parameters
+    disp_generator, pme_generator = H.getGenerators()
+    
+    pot_disp, pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom)
+
+    # 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    
+
+   
+    # E_disp, F_disp = value_and_grad(pot_disp)(positions, box, pairs, disp_generator.params)
+    # E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, pme_generator.params)
+
+    # print('# Electrostatic+Polarization Energy:')
+    # print('#', E_pme, 'kJ/mol')
+    # print('# Dispersion+Damping Energy:')
+    # print('#', E_disp, 'kJ/mol')
+   
+
+    # # compare induced dipole with mpid
+    # with open('mpid_dip.pickle', 'rb') as ifile:
+    #     U_ind_mpid = pickle.load(ifile) * 10
+
+    # for x, y in zip(pme_generator.pme_force.U_ind.flatten(), U_ind_mpid.flatten()):
+    #     print(y, y, x)
+
+    param_grad = grad(pot_pme, argnums=(3))(positions, box, pairs, pme_generator.params)
+    print(param_grad['pScales'])
+    print(param_grad['dScales'])
diff --git a/examples/water_fullpol/quadrupole_nonpol/water_dimer.pdb b/examples/water_fullpol/quadrupole_nonpol/water_dimer.pdb
new file mode 100644
index 000000000..75668c11e
--- /dev/null
+++ b/examples/water_fullpol/quadrupole_nonpol/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/water_fullpol/quadrupole_nonpol/waterbox_31ang.pdb b/examples/water_fullpol/quadrupole_nonpol/waterbox_31ang.pdb
new file mode 100644
index 000000000..75a37cddc
--- /dev/null
+++ b/examples/water_fullpol/quadrupole_nonpol/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/water_fullpol/ref_out b/examples/water_fullpol/ref_out
new file mode 100644
index 000000000..d01bb3ce4
--- /dev/null
+++ b/examples/water_fullpol/ref_out
@@ -0,0 +1,8968 @@
+# Electrostatic+Polarization Energy:
+# -81309.89 kJ/mol
+# Dispersion+Damping Energy:
+# 35247.438 kJ/mol
+0.21692864396479 0.21692864396479 0.21390133
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+-0.004379975893683 -0.004379975893683 -0.004621891
+0.062748176183685 0.062748176183685 0.061963834
+-0.010641687769786001 -0.010641687769786001 -0.010651692
+-0.0379398226534 -0.0379398226534 -0.037606955
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+-0.093919629253121 -0.093919629253121 -0.09272141
+-0.14441795688556 -0.14441795688556 -0.14311108
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diff --git a/examples/water_fullpol/residues.xml b/examples/water_fullpol/residues.xml
new file mode 100644
index 000000000..3d4f36fb8
--- /dev/null
+++ b/examples/water_fullpol/residues.xml
@@ -0,0 +1,6 @@
+ <Residues>
+  <Residue name="HOH">
+   <Bond from="O" to="H1"/>
+   <Bond from="O" to="H2"/>
+  </Residue>
+ </Residues>
diff --git a/examples/water_fullpol/run.py b/examples/water_fullpol/run.py
new file mode 100755
index 000000000..d5911b9b5
--- /dev/null
+++ b/examples/water_fullpol/run.py
@@ -0,0 +1,46 @@
+#!/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
+import pickle
+
+if __name__ == '__main__':
+    
+    H = Hamiltonian('forcefield.xml')
+    app.Topology.loadBondDefinitions("residues.xml")
+    pdb = app.PDBFile("waterbox_31ang.pdb")
+    rc = 6
+    # generator stores all force field parameters
+    disp_generator, pme_generator = H.getGenerators()
+    
+    pot_disp, pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4)
+
+    # 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    
+
+   
+    E_disp, F_disp = value_and_grad(pot_disp)(positions, box, pairs, disp_generator.params)
+    E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, pme_generator.params)
+
+    print('# Electrostatic+Polarization Energy:')
+    print('#', E_pme, 'kJ/mol')
+    print('# Dispersion+Damping Energy:')
+    print('#', E_disp, 'kJ/mol')
+
+    # compare induced dipole with mpid
+    with open('mpid_dip.pickle', 'rb') as ifile:
+        U_ind_mpid = pickle.load(ifile) * 10
+
+    for x, y in zip(pme_generator.pme_force.U_ind.flatten(), U_ind_mpid.flatten()):
+        print(y, y, x)
diff --git a/examples/water_fullpol/water_dimer.pdb b/examples/water_fullpol/water_dimer.pdb
new file mode 100644
index 000000000..75668c11e
--- /dev/null
+++ b/examples/water_fullpol/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/water_fullpol/waterbox_31ang.pdb b/examples/water_fullpol/waterbox_31ang.pdb
new file mode 100644
index 000000000..75a37cddc
--- /dev/null
+++ b/examples/water_fullpol/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/water_pol_1024/forcefield.xml b/examples/water_pol_1024/forcefield.xml
new file mode 100644
index 000000000..0dc44c980
--- /dev/null
+++ b/examples/water_pol_1024/forcefield.xml
@@ -0,0 +1,44 @@
+<!-- Note that the atom types "name" are numeric - this is because of how AMOEBA/MPID assign anchor atoms -->
+<ForceField>
+
+ <AtomTypes>
+  <Type name="380" class="OW" element="O" mass="15.999"/>
+  <Type name="381" class="HW" element="H" mass="1.008"/>
+ </AtomTypes>
+ <Residues>
+  <Residue name="HOH">
+   <Atom name="H1" type="381"/>
+   <Atom name="H2" type="381"/>
+   <Atom name="O" type="380"/>
+   <Bond from="0" to="2"/>
+   <Bond from="1" to="2"/>
+ </Residue>
+ </Residues>
+
+ <ADMPDispForce mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00">
+   <Atom type="380" A="1203470.743" B="37.81265679" Q="-0.741706" C6="0.001383816" C8="7.27065e-05" C10="1.8076465e-6"/>
+   <Atom type="381" A="83.2283563" B="37.78544799"  Q="0.370853" C6="5.7929e-05" C8="1.416624e-06" C10="2.26525e-08"/>
+ </ADMPDispForce>
+
+ <ADMPPmeForce lmax="2" mScale12="0.00" mScale13="0.00" mScale14="0.00" mScale15="1.00" mScale16="1.00" pScale12="0.00" pScale13="0.00" pScale14="0.00" pScale15="1.00" pScale16="1.00" dScale12="0.00" dScale13="0.00" dScale14="0.00" dScale15="1.00" dScale16="1.00">
+   <Atom type="380" kz="-381" kx="-381"
+             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"
+             />
+   <Atom type="381" kz="380" kx="381"
+             c0="0.5307"
+             dX="0.0" dY="0.0"  dZ="0.0"
+             qXX="0.0" qXY="0.0" qYY="0.0" qXZ="0.0" qYZ="0.0" qZZ="0.0"
+             oXXX="0.0" oXXY="0.0" oXYY="0.0" oYYY="0.0" oXXZ="0.0" oXYZ="0.0" oYYZ="0.0" oXZZ="0.0" oYZZ="0.0" oZZZ="0.0"
+             /> 
+  <Polarize type="380" polarizabilityXX="0.00088" polarizabilityYY="0.00088" polarizabilityZZ="0.00088" thole="8.0"/>
+   <Polarize type="381" polarizabilityXX="0.000" polarizabilityYY="0.000" polarizabilityZZ="0.000" thole="0.0"/>
+ </ADMPPmeForce>
+
+</ForceField>
+
+<!--  Dump unwanted parameters here!
+  <Atom type="380" charge="-0.0" sigma="0.31983264" epsilon="0.677808"/>
+-->
diff --git a/examples/water_pol_1024/run_admp.py b/examples/water_pol_1024/run.py
similarity index 83%
rename from examples/water_pol_1024/run_admp.py
rename to examples/water_pol_1024/run.py
index 65679e25f..5346365d9 100755
--- a/examples/water_pol_1024/run_admp.py
+++ b/examples/water_pol_1024/run.py
@@ -9,6 +9,7 @@
 from dmff.admp.multipole import convert_cart2harm
 from dmff.admp.pme import ADMPPmeForce
 from dmff.admp.parser import *
+from jax import grad
 
 
 import linecache
@@ -17,7 +18,7 @@ def get_line_context(file_path, line_number):
 
 # below is the validation code
 if __name__ == '__main__':
-    pdb = str('water1024.pdb')
+    pdb = str('waterbox_31ang.pdb')
     xml = str('mpidwater.xml')
     ref_dip = str('dipole_1024')
     pdbinfo = read_pdb(pdb)
@@ -134,14 +135,23 @@ def get_line_context(file_path, line_number):
     # electrostatic
     pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=True)
     pme_force.update_env('kappa', 0.657065221219616)
-    E, F = pme_force.get_forces(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales)
-    print('# Electrostatic Energy (kJ/mol)')
+    pot_pme = pme_force.get_energy
+    jnp.save('mScales', mScales)
+    jnp.save('Q_local', Q_local)
+    jnp.save('pol', pol)
+    jnp.save('tholes', tholes)
+    jnp.save('pScales', pScales)
+    jnp.save('dScales', dScales)
+    jnp.save('U_ind', pme_force.U_ind)  
+    # E, F = pme_force.get_forces(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales)
+    # print('# Electrostatic Energy (kJ/mol)')
     # E = pme_force.get_energy(positions, box, pairs, Q_local, mScales, pScales, dScales)
-    E, F = pme_force.get_forces(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, U_init=pme_force.U_ind)
-    print(E)
+    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)
     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])
+    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/water1024.pdb b/examples/water_pol_1024/water1024.pdb
new file mode 100644
index 000000000..61123b49d
--- /dev/null
+++ b/examples/water_pol_1024/water1024.pdb
@@ -0,0 +1,3075 @@
+REMARK  testcase for ADMP forcefield                                  
+CRYST1   50.000   50.000   50.000  90.00  90.00  90.00 P 1           1
+HETATM    1  O   HOH A   1       6.151  10.912  26.734  1.00  0.00           O  
+HETATM    2  H1  HOH A   1       5.478  11.372  26.233  1.00  0.00           H  
+HETATM    3  H2  HOH A   1       6.773  11.592  26.985  1.00  0.00           H  
+HETATM    4  O   HOH A   2      12.550   2.171  44.888  1.00  0.00           O  
+HETATM    5  H1  HOH A   2      13.046   2.984  44.792  1.00  0.00           H  
+HETATM    6  H2  HOH A   2      12.159   2.229  45.758  1.00  0.00           H  
+HETATM    7  O   HOH A   3      46.148  27.324  43.627  1.00  0.00           O  
+HETATM    8  H1  HOH A   3      46.403  28.072  44.167  1.00  0.00           H  
+HETATM    9  H2  HOH A   3      45.334  27.011  44.017  1.00  0.00           H  
+HETATM   10  O   HOH A   4      40.594  22.790  34.698  1.00  0.00           O  
+HETATM   11  H1  HOH A   4      40.164  21.938  34.615  1.00  0.00           H  
+HETATM   12  H2  HOH A   4      39.930  23.359  35.082  1.00  0.00           H  
+HETATM   13  O   HOH A   5      33.118  26.837  14.565  1.00  0.00           O  
+HETATM   14  H1  HOH A   5      33.572  26.369  15.267  1.00  0.00           H  
+HETATM   15  H2  HOH A   5      32.245  26.450  14.543  1.00  0.00           H  
+HETATM   16  O   HOH A   6      40.034  31.573  47.251  1.00  0.00           O  
+HETATM   17  H1  HOH A   6      39.640  32.286  47.755  1.00  0.00           H  
+HETATM   18  H2  HOH A   6      39.677  31.674  46.371  1.00  0.00           H  
+HETATM   19  O   HOH A   7      49.815  10.339   6.098  1.00  0.00           O  
+HETATM   20  H1  HOH A   7      49.912  11.183   6.540  1.00  0.00           H  
+HETATM   21  H2  HOH A   7      49.116   9.895   6.574  1.00  0.00           H  
+HETATM   22  O   HOH A   8      10.855   9.466  36.213  1.00  0.00           O  
+HETATM   23  H1  HOH A   8      11.018   9.388  35.273  1.00  0.00           H  
+HETATM   24  H2  HOH A   8       9.916   9.319  36.308  1.00  0.00           H  
+HETATM   25  O   HOH A   9      21.272  43.663  40.433  1.00  0.00           O  
+HETATM   26  H1  HOH A   9      21.139  43.690  41.380  1.00  0.00           H  
+HETATM   27  H2  HOH A   9      21.984  43.038  40.307  1.00  0.00           H  
+HETATM   28  O   HOH A  10      35.753  44.780  38.645  1.00  0.00           O  
+HETATM   29  H1  HOH A  10      36.224  45.549  38.967  1.00  0.00           H  
+HETATM   30  H2  HOH A  10      34.836  45.047  38.630  1.00  0.00           H  
+HETATM   31  O   HOH A  11      29.889  39.528   9.239  1.00  0.00           O  
+HETATM   32  H1  HOH A  11      29.181  39.592   8.598  1.00  0.00           H  
+HETATM   33  H2  HOH A  11      30.536  40.168   8.948  1.00  0.00           H  
+HETATM   34  O   HOH A  12      21.616  29.638  45.881  1.00  0.00           O  
+HETATM   35  H1  HOH A  12      21.943  29.335  46.728  1.00  0.00           H  
+HETATM   36  H2  HOH A  12      20.739  29.971  46.065  1.00  0.00           H  
+HETATM   37  O   HOH A  13       0.005  29.640  36.910  1.00  0.00           O  
+HETATM   38  H1  HOH A  13       0.000  30.328  37.575  1.00  0.00           H  
+HETATM   39  H2  HOH A  13       0.692  29.899  36.299  1.00  0.00           H  
+HETATM   40  O   HOH A  14       2.764  43.853  42.732  1.00  0.00           O  
+HETATM   41  H1  HOH A  14       2.189  43.883  41.966  1.00  0.00           H  
+HETATM   42  H2  HOH A  14       2.986  44.766  42.902  1.00  0.00           H  
+HETATM   43  O   HOH A  15      10.324   5.385  39.574  1.00  0.00           O  
+HETATM   44  H1  HOH A  15       9.508   5.129  40.005  1.00  0.00           H  
+HETATM   45  H2  HOH A  15      10.924   5.582  40.291  1.00  0.00           H  
+HETATM   46  O   HOH A  16      16.091  35.659   5.421  1.00  0.00           O  
+HETATM   47  H1  HOH A  16      16.481  36.317   5.998  1.00  0.00           H  
+HETATM   48  H2  HOH A  16      15.967  36.111   4.588  1.00  0.00           H  
+HETATM   49  O   HOH A  17       9.401   4.374  18.073  1.00  0.00           O  
+HETATM   50  H1  HOH A  17       8.784   3.933  17.489  1.00  0.00           H  
+HETATM   51  H2  HOH A  17       8.897   5.084  18.466  1.00  0.00           H  
+HETATM   52  O   HOH A  18      20.255  44.908  19.573  1.00  0.00           O  
+HETATM   53  H1  HOH A  18      19.313  44.823  19.424  1.00  0.00           H  
+HETATM   54  H2  HOH A  18      20.537  44.034  19.838  1.00  0.00           H  
+HETATM   55  O   HOH A  19      23.927  22.842  11.483  1.00  0.00           O  
+HETATM   56  H1  HOH A  19      23.610  23.507  12.095  1.00  0.00           H  
+HETATM   57  H2  HOH A  19      23.607  22.015  11.837  1.00  0.00           H  
+HETATM   58  O   HOH A  20      43.629  25.630  31.651  1.00  0.00           O  
+HETATM   59  H1  HOH A  20      42.714  25.635  31.933  1.00  0.00           H  
+HETATM   60  H2  HOH A  20      44.088  26.146  32.311  1.00  0.00           H  
+HETATM   61  O   HOH A  21      26.278  18.996  46.617  1.00  0.00           O  
+HETATM   62  H1  HOH A  21      25.644  19.703  46.737  1.00  0.00           H  
+HETATM   63  H2  HOH A  21      26.687  18.890  47.474  1.00  0.00           H  
+HETATM   64  O   HOH A  22      43.578   0.881  26.370  1.00  0.00           O  
+HETATM   65  H1  HOH A  22      44.087   0.335  25.770  1.00  0.00           H  
+HETATM   66  H2  HOH A  22      42.697   0.890  26.001  1.00  0.00           H  
+HETATM   67  O   HOH A  23      11.967  11.477  29.754  1.00  0.00           O  
+HETATM   68  H1  HOH A  23      11.838  12.395  29.516  1.00  0.00           H  
+HETATM   69  H2  HOH A  23      12.899  11.407  29.951  1.00  0.00           H  
+HETATM   70  O   HOH A  24       0.851  35.755  36.667  1.00  0.00           O  
+HETATM   71  H1  HOH A  24       0.615  36.504  37.215  1.00  0.00           H  
+HETATM   72  H2  HOH A  24       1.803  35.794  36.602  1.00  0.00           H  
+HETATM   73  O   HOH A  25      11.692  27.787  30.997  1.00  0.00           O  
+HETATM   74  H1  HOH A  25      11.485  28.635  30.604  1.00  0.00           H  
+HETATM   75  H2  HOH A  25      12.632  27.682  30.863  1.00  0.00           H  
+HETATM   76  O   HOH A  26       8.295  17.260  23.637  1.00  0.00           O  
+HETATM   77  H1  HOH A  26       8.099  18.090  23.202  1.00  0.00           H  
+HETATM   78  H2  HOH A  26       7.453  16.958  23.972  1.00  0.00           H  
+HETATM   79  O   HOH A  27      33.921  30.567  29.637  1.00  0.00           O  
+HETATM   80  H1  HOH A  27      33.946  31.514  29.496  1.00  0.00           H  
+HETATM   81  H2  HOH A  27      34.212  30.449  30.539  1.00  0.00           H  
+HETATM   82  O   HOH A  28      41.329  36.813  18.771  1.00  0.00           O  
+HETATM   83  H1  HOH A  28      40.808  37.425  19.292  1.00  0.00           H  
+HETATM   84  H2  HOH A  28      42.076  37.328  18.471  1.00  0.00           H  
+HETATM   85  O   HOH A  29      25.788  31.230  47.843  1.00  0.00           O  
+HETATM   86  H1  HOH A  29      26.400  30.669  48.319  1.00  0.00           H  
+HETATM   87  H2  HOH A  29      25.489  31.866  48.491  1.00  0.00           H  
+HETATM   88  O   HOH A  30      26.887  29.994  38.981  1.00  0.00           O  
+HETATM   89  H1  HOH A  30      26.729  30.693  38.347  1.00  0.00           H  
+HETATM   90  H2  HOH A  30      26.048  29.872  39.422  1.00  0.00           H  
+HETATM   91  O   HOH A  31       7.358  25.186  43.231  1.00  0.00           O  
+HETATM   92  H1  HOH A  31       7.137  26.106  43.372  1.00  0.00           H  
+HETATM   93  H2  HOH A  31       7.753  25.163  42.361  1.00  0.00           H  
+HETATM   94  O   HOH A  32      48.233  28.815  26.308  1.00  0.00           O  
+HETATM   95  H1  HOH A  32      48.423  28.316  25.514  1.00  0.00           H  
+HETATM   96  H2  HOH A  32      48.407  28.206  27.023  1.00  0.00           H  
+HETATM   97  O   HOH A  33      25.978  36.217  33.090  1.00  0.00           O  
+HETATM   98  H1  HOH A  33      26.211  35.656  32.351  1.00  0.00           H  
+HETATM   99  H2  HOH A  33      25.729  37.049  32.692  1.00  0.00           H  
+HETATM  100  O   HOH A  34       1.073  18.333   3.389  1.00  0.00           O  
+HETATM  101  H1  HOH A  34       0.154  18.074   3.325  1.00  0.00           H  
+HETATM  102  H2  HOH A  34       1.387  18.335   2.487  1.00  0.00           H  
+HETATM  103  O   HOH A  35       7.602  35.488   9.012  1.00  0.00           O  
+HETATM  104  H1  HOH A  35       7.851  34.610   8.722  1.00  0.00           H  
+HETATM  105  H2  HOH A  35       8.397  35.848   9.402  1.00  0.00           H  
+HETATM  106  O   HOH A  36      31.687  29.537  12.400  1.00  0.00           O  
+HETATM  107  H1  HOH A  36      31.758  28.881  11.706  1.00  0.00           H  
+HETATM  108  H2  HOH A  36      31.082  30.190  12.054  1.00  0.00           H  
+HETATM  109  O   HOH A  37      14.022  21.951  29.138  1.00  0.00           O  
+HETATM  110  H1  HOH A  37      13.922  21.147  29.648  1.00  0.00           H  
+HETATM  111  H2  HOH A  37      14.825  22.349  29.468  1.00  0.00           H  
+HETATM  112  O   HOH A  38      35.815   5.649  30.538  1.00  0.00           O  
+HETATM  113  H1  HOH A  38      36.250   6.023  29.772  1.00  0.00           H  
+HETATM  114  H2  HOH A  38      34.919   5.976  30.490  1.00  0.00           H  
+HETATM  115  O   HOH A  39      44.368  44.723  32.156  1.00  0.00           O  
+HETATM  116  H1  HOH A  39      43.554  44.530  32.622  1.00  0.00           H  
+HETATM  117  H2  HOH A  39      45.050  44.300  32.676  1.00  0.00           H  
+HETATM  118  O   HOH A  40      43.418  43.692  25.308  1.00  0.00           O  
+HETATM  119  H1  HOH A  40      44.162  43.092  25.246  1.00  0.00           H  
+HETATM  120  H2  HOH A  40      43.389  44.129  24.458  1.00  0.00           H  
+HETATM  121  O   HOH A  41      28.443  14.096  33.492  1.00  0.00           O  
+HETATM  122  H1  HOH A  41      28.129  13.598  32.737  1.00  0.00           H  
+HETATM  123  H2  HOH A  41      27.660  14.266  34.012  1.00  0.00           H  
+HETATM  124  O   HOH A  42      15.934  39.259  20.862  1.00  0.00           O  
+HETATM  125  H1  HOH A  42      15.922  39.625  19.978  1.00  0.00           H  
+HETATM  126  H2  HOH A  42      16.146  38.336  20.738  1.00  0.00           H  
+HETATM  127  O   HOH A  43      42.310  26.848  34.686  1.00  0.00           O  
+HETATM  128  H1  HOH A  43      42.731  26.283  34.037  1.00  0.00           H  
+HETATM  129  H2  HOH A  43      41.395  26.885  34.416  1.00  0.00           H  
+HETATM  130  O   HOH A  44      33.903  16.522  25.778  1.00  0.00           O  
+HETATM  131  H1  HOH A  44      33.166  15.932  25.622  1.00  0.00           H  
+HETATM  132  H2  HOH A  44      34.062  16.466  26.718  1.00  0.00           H  
+HETATM  133  O   HOH A  45      39.033  46.458  47.207  1.00  0.00           O  
+HETATM  134  H1  HOH A  45      39.439  46.519  48.072  1.00  0.00           H  
+HETATM  135  H2  HOH A  45      38.569  45.623  47.217  1.00  0.00           H  
+HETATM  136  O   HOH A  46      23.853  44.157  14.062  1.00  0.00           O  
+HETATM  137  H1  HOH A  46      24.799  44.213  14.202  1.00  0.00           H  
+HETATM  138  H2  HOH A  46      23.519  45.013  14.324  1.00  0.00           H  
+HETATM  139  O   HOH A  47      46.585   4.433  35.865  1.00  0.00           O  
+HETATM  140  H1  HOH A  47      46.425   4.030  36.719  1.00  0.00           H  
+HETATM  141  H2  HOH A  47      47.334   5.009  36.007  1.00  0.00           H  
+HETATM  142  O   HOH A  48      45.664  30.713  43.434  1.00  0.00           O  
+HETATM  143  H1  HOH A  48      44.799  30.998  43.141  1.00  0.00           H  
+HETATM  144  H2  HOH A  48      45.716  30.996  44.346  1.00  0.00           H  
+HETATM  145  O   HOH A  49      34.836   5.637  38.867  1.00  0.00           O  
+HETATM  146  H1  HOH A  49      34.438   4.914  39.352  1.00  0.00           H  
+HETATM  147  H2  HOH A  49      35.669   5.794  39.308  1.00  0.00           H  
+HETATM  148  O   HOH A  50      49.255  19.337   7.792  1.00  0.00           O  
+HETATM  149  H1  HOH A  50      49.979  18.747   7.581  1.00  0.00           H  
+HETATM  150  H2  HOH A  50      49.112  19.839   6.992  1.00  0.00           H  
+HETATM  151  O   HOH A  51      30.520  22.550  17.927  1.00  0.00           O  
+HETATM  152  H1  HOH A  51      30.968  22.070  18.624  1.00  0.00           H  
+HETATM  153  H2  HOH A  51      30.412  23.434  18.273  1.00  0.00           H  
+HETATM  154  O   HOH A  52      16.816  13.004  12.328  1.00  0.00           O  
+HETATM  155  H1  HOH A  52      17.246  13.854  12.419  1.00  0.00           H  
+HETATM  156  H2  HOH A  52      17.508  12.414  12.035  1.00  0.00           H  
+HETATM  157  O   HOH A  53      42.152  33.922  16.020  1.00  0.00           O  
+HETATM  158  H1  HOH A  53      42.914  34.320  15.599  1.00  0.00           H  
+HETATM  159  H2  HOH A  53      41.516  34.632  16.089  1.00  0.00           H  
+HETATM  160  O   HOH A  54      34.962   1.054  39.704  1.00  0.00           O  
+HETATM  161  H1  HOH A  54      34.870   0.411  40.407  1.00  0.00           H  
+HETATM  162  H2  HOH A  54      34.728   1.888  40.107  1.00  0.00           H  
+HETATM  163  O   HOH A  55       4.852  39.350  42.155  1.00  0.00           O  
+HETATM  164  H1  HOH A  55       5.462  39.987  42.528  1.00  0.00           H  
+HETATM  165  H2  HOH A  55       4.131  39.311  42.780  1.00  0.00           H  
+HETATM  166  O   HOH A  56      35.052   8.586  38.954  1.00  0.00           O  
+HETATM  167  H1  HOH A  56      34.984   8.724  38.009  1.00  0.00           H  
+HETATM  168  H2  HOH A  56      34.941   9.455  39.334  1.00  0.00           H  
+HETATM  169  O   HOH A  57      23.302  13.812   8.923  1.00  0.00           O  
+HETATM  170  H1  HOH A  57      23.496  13.120   9.556  1.00  0.00           H  
+HETATM  171  H2  HOH A  57      23.795  14.569   9.234  1.00  0.00           H  
+HETATM  172  O   HOH A  58      48.045  47.881  33.392  1.00  0.00           O  
+HETATM  173  H1  HOH A  58      48.827  47.469  33.024  1.00  0.00           H  
+HETATM  174  H2  HOH A  58      47.318  47.503  32.900  1.00  0.00           H  
+HETATM  175  O   HOH A  59      47.963  47.365  38.718  1.00  0.00           O  
+HETATM  176  H1  HOH A  59      47.969  48.195  38.241  1.00  0.00           H  
+HETATM  177  H2  HOH A  59      47.689  46.717  38.072  1.00  0.00           H  
+HETATM  178  O   HOH A  60      46.169  21.437  10.235  1.00  0.00           O  
+HETATM  179  H1  HOH A  60      46.467  21.817   9.409  1.00  0.00           H  
+HETATM  180  H2  HOH A  60      45.348  20.998  10.018  1.00  0.00           H  
+HETATM  181  O   HOH A  61      27.218  32.487  26.197  1.00  0.00           O  
+HETATM  182  H1  HOH A  61      26.479  32.932  26.612  1.00  0.00           H  
+HETATM  183  H2  HOH A  61      27.982  32.772  26.694  1.00  0.00           H  
+HETATM  184  O   HOH A  62      43.817  36.399  16.494  1.00  0.00           O  
+HETATM  185  H1  HOH A  62      43.957  35.778  17.209  1.00  0.00           H  
+HETATM  186  H2  HOH A  62      44.666  36.819  16.369  1.00  0.00           H  
+HETATM  187  O   HOH A  63      10.054  12.231  43.611  1.00  0.00           O  
+HETATM  188  H1  HOH A  63      10.384  12.877  44.236  1.00  0.00           H  
+HETATM  189  H2  HOH A  63       9.198  11.978  43.953  1.00  0.00           H  
+HETATM  190  O   HOH A  64       9.767  39.986   9.024  1.00  0.00           O  
+HETATM  191  H1  HOH A  64       9.274  40.803   9.103  1.00  0.00           H  
+HETATM  192  H2  HOH A  64      10.675  40.235   9.188  1.00  0.00           H  
+HETATM  193  O   HOH A  65      27.980  33.009  22.732  1.00  0.00           O  
+HETATM  194  H1  HOH A  65      27.293  33.033  22.066  1.00  0.00           H  
+HETATM  195  H2  HOH A  65      28.552  33.743  22.516  1.00  0.00           H  
+HETATM  196  O   HOH A  66       0.006  35.929  39.629  1.00  0.00           O  
+HETATM  197  H1  HOH A  66       0.274  36.792  39.946  1.00  0.00           H  
+HETATM  198  H2  HOH A  66       0.198  35.336  40.353  1.00  0.00           H  
+HETATM  199  O   HOH A  67      43.754   5.879  33.391  1.00  0.00           O  
+HETATM  200  H1  HOH A  67      43.383   5.141  33.875  1.00  0.00           H  
+HETATM  201  H2  HOH A  67      43.226   6.631  33.654  1.00  0.00           H  
+HETATM  202  O   HOH A  68      16.153   5.452   7.416  1.00  0.00           O  
+HETATM  203  H1  HOH A  68      15.998   5.819   8.287  1.00  0.00           H  
+HETATM  204  H2  HOH A  68      16.201   4.508   7.557  1.00  0.00           H  
+HETATM  205  O   HOH A  69       6.157  37.365   7.820  1.00  0.00           O  
+HETATM  206  H1  HOH A  69       5.738  36.539   7.575  1.00  0.00           H  
+HETATM  207  H2  HOH A  69       6.201  37.864   7.006  1.00  0.00           H  
+HETATM  208  O   HOH A  70      38.820  21.685   4.868  1.00  0.00           O  
+HETATM  209  H1  HOH A  70      39.706  21.536   4.536  1.00  0.00           H  
+HETATM  210  H2  HOH A  70      38.906  22.430   5.460  1.00  0.00           H  
+HETATM  211  O   HOH A  71      39.752   4.314  34.768  1.00  0.00           O  
+HETATM  212  H1  HOH A  71      40.004   4.985  34.134  1.00  0.00           H  
+HETATM  213  H2  HOH A  71      40.069   3.495  34.393  1.00  0.00           H  
+HETATM  214  O   HOH A  72      30.828   4.957  13.676  1.00  0.00           O  
+HETATM  215  H1  HOH A  72      30.521   4.100  13.973  1.00  0.00           H  
+HETATM  216  H2  HOH A  72      30.570   5.560  14.370  1.00  0.00           H  
+HETATM  217  O   HOH A  73      11.951  36.221  14.674  1.00  0.00           O  
+HETATM  218  H1  HOH A  73      12.442  36.365  13.864  1.00  0.00           H  
+HETATM  219  H2  HOH A  73      12.520  35.666  15.204  1.00  0.00           H  
+HETATM  220  O   HOH A  74      17.071  15.826  34.735  1.00  0.00           O  
+HETATM  221  H1  HOH A  74      17.590  15.040  34.906  1.00  0.00           H  
+HETATM  222  H2  HOH A  74      16.670  16.039  35.576  1.00  0.00           H  
+HETATM  223  O   HOH A  75       4.308   9.229  33.467  1.00  0.00           O  
+HETATM  224  H1  HOH A  75       4.260   8.729  34.282  1.00  0.00           H  
+HETATM  225  H2  HOH A  75       5.209   9.546  33.431  1.00  0.00           H  
+HETATM  226  O   HOH A  76       1.199   8.357  46.881  1.00  0.00           O  
+HETATM  227  H1  HOH A  76       1.402   8.042  47.762  1.00  0.00           H  
+HETATM  228  H2  HOH A  76       0.250   8.279  46.809  1.00  0.00           H  
+HETATM  229  O   HOH A  77      17.732  48.670  27.048  1.00  0.00           O  
+HETATM  230  H1  HOH A  77      17.835  47.719  27.007  1.00  0.00           H  
+HETATM  231  H2  HOH A  77      17.883  48.968  26.153  1.00  0.00           H  
+HETATM  232  O   HOH A  78      29.805  38.190  27.814  1.00  0.00           O  
+HETATM  233  H1  HOH A  78      28.966  38.650  27.818  1.00  0.00           H  
+HETATM  234  H2  HOH A  78      30.421  38.808  28.204  1.00  0.00           H  
+HETATM  235  O   HOH A  79      21.317  23.625  29.134  1.00  0.00           O  
+HETATM  236  H1  HOH A  79      20.712  23.764  28.405  1.00  0.00           H  
+HETATM  237  H2  HOH A  79      20.924  24.093  29.867  1.00  0.00           H  
+HETATM  238  O   HOH A  80      42.732   7.143  49.361  1.00  0.00           O  
+HETATM  239  H1  HOH A  80      42.541   7.515  48.500  1.00  0.00           H  
+HETATM  240  H2  HOH A  80      42.628   7.873  49.968  1.00  0.00           H  
+HETATM  241  O   HOH A  81      16.255   5.466  38.637  1.00  0.00           O  
+HETATM  242  H1  HOH A  81      15.533   4.970  39.024  1.00  0.00           H  
+HETATM  243  H2  HOH A  81      16.744   4.824  38.127  1.00  0.00           H  
+HETATM  244  O   HOH A  82      28.221  24.013  19.080  1.00  0.00           O  
+HETATM  245  H1  HOH A  82      27.291  24.099  18.870  1.00  0.00           H  
+HETATM  246  H2  HOH A  82      28.617  24.821  18.759  1.00  0.00           H  
+HETATM  247  O   HOH A  83       9.793  26.257  39.436  1.00  0.00           O  
+HETATM  248  H1  HOH A  83       9.011  26.319  39.984  1.00  0.00           H  
+HETATM  249  H2  HOH A  83       9.850  27.106  39.001  1.00  0.00           H  
+HETATM  250  O   HOH A  84      39.514   8.011  42.206  1.00  0.00           O  
+HETATM  251  H1  HOH A  84      40.130   8.591  42.655  1.00  0.00           H  
+HETATM  252  H2  HOH A  84      39.971   7.175  42.145  1.00  0.00           H  
+HETATM  253  O   HOH A  85      17.844   2.939  46.079  1.00  0.00           O  
+HETATM  254  H1  HOH A  85      17.782   2.522  46.939  1.00  0.00           H  
+HETATM  255  H2  HOH A  85      17.727   2.225  45.455  1.00  0.00           H  
+HETATM  256  O   HOH A  86      48.868  44.392  42.012  1.00  0.00           O  
+HETATM  257  H1  HOH A  86      48.161  44.921  42.382  1.00  0.00           H  
+HETATM  258  H2  HOH A  86      48.464  43.922  41.285  1.00  0.00           H  
+HETATM  259  O   HOH A  87      29.407  25.249  43.329  1.00  0.00           O  
+HETATM  260  H1  HOH A  87      29.004  24.976  42.504  1.00  0.00           H  
+HETATM  261  H2  HOH A  87      29.695  24.435  43.738  1.00  0.00           H  
+HETATM  262  O   HOH A  88      11.728  38.155   2.936  1.00  0.00           O  
+HETATM  263  H1  HOH A  88      11.152  38.841   2.599  1.00  0.00           H  
+HETATM  264  H2  HOH A  88      11.829  37.545   2.207  1.00  0.00           H  
+HETATM  265  O   HOH A  89      42.251  38.405  24.935  1.00  0.00           O  
+HETATM  266  H1  HOH A  89      43.208  38.419  24.973  1.00  0.00           H  
+HETATM  267  H2  HOH A  89      41.971  38.828  25.744  1.00  0.00           H  
+HETATM  268  O   HOH A  90      21.103  25.734  44.801  1.00  0.00           O  
+HETATM  269  H1  HOH A  90      21.103  25.320  43.938  1.00  0.00           H  
+HETATM  270  H2  HOH A  90      22.026  25.882  44.999  1.00  0.00           H  
+HETATM  271  O   HOH A  91       0.427  32.871  38.868  1.00  0.00           O  
+HETATM  272  H1  HOH A  91       0.998  33.597  38.616  1.00  0.00           H  
+HETATM  273  H2  HOH A  91       0.003  32.604  38.054  1.00  0.00           H  
+HETATM  274  O   HOH A  92      49.217  30.965  18.351  1.00  0.00           O  
+HETATM  275  H1  HOH A  92      49.378  30.404  17.592  1.00  0.00           H  
+HETATM  276  H2  HOH A  92      48.768  31.730  17.994  1.00  0.00           H  
+HETATM  277  O   HOH A  93      25.706   7.944  23.915  1.00  0.00           O  
+HETATM  278  H1  HOH A  93      26.560   7.688  24.263  1.00  0.00           H  
+HETATM  279  H2  HOH A  93      25.078   7.409  24.397  1.00  0.00           H  
+HETATM  280  O   HOH A  94       1.609  42.292  37.577  1.00  0.00           O  
+HETATM  281  H1  HOH A  94       1.026  41.831  38.181  1.00  0.00           H  
+HETATM  282  H2  HOH A  94       2.485  42.149  37.931  1.00  0.00           H  
+HETATM  283  O   HOH A  95      20.995  43.565  32.784  1.00  0.00           O  
+HETATM  284  H1  HOH A  95      20.286  43.882  33.344  1.00  0.00           H  
+HETATM  285  H2  HOH A  95      21.431  42.892  33.304  1.00  0.00           H  
+HETATM  286  O   HOH A  96      31.514   3.565   5.591  1.00  0.00           O  
+HETATM  287  H1  HOH A  96      31.494   4.522   5.578  1.00  0.00           H  
+HETATM  288  H2  HOH A  96      30.612   3.307   5.770  1.00  0.00           H  
+HETATM  289  O   HOH A  97      38.892  31.994   3.332  1.00  0.00           O  
+HETATM  290  H1  HOH A  97      38.892  32.717   2.705  1.00  0.00           H  
+HETATM  291  H2  HOH A  97      39.718  31.540   3.178  1.00  0.00           H  
+HETATM  292  O   HOH A  98      30.446  33.862  11.753  1.00  0.00           O  
+HETATM  293  H1  HOH A  98      31.336  34.106  11.499  1.00  0.00           H  
+HETATM  294  H2  HOH A  98      30.510  33.648  12.682  1.00  0.00           H  
+HETATM  295  O   HOH A  99      20.091  47.050  42.681  1.00  0.00           O  
+HETATM  296  H1  HOH A  99      19.353  47.461  42.231  1.00  0.00           H  
+HETATM  297  H2  HOH A  99      20.324  46.305  42.130  1.00  0.00           H  
+HETATM  298  O   HOH A 100      14.273  31.618  29.238  1.00  0.00           O  
+HETATM  299  H1  HOH A 100      14.599  30.727  29.116  1.00  0.00           H  
+HETATM  300  H2  HOH A 100      14.952  32.057  29.747  1.00  0.00           H  
+HETATM  301  O   HOH A 101      38.422  40.348  29.570  1.00  0.00           O  
+HETATM  302  H1  HOH A 101      39.052  39.635  29.458  1.00  0.00           H  
+HETATM  303  H2  HOH A 101      38.951  41.143  29.548  1.00  0.00           H  
+HETATM  304  O   HOH A 102       7.507  47.780   9.342  1.00  0.00           O  
+HETATM  305  H1  HOH A 102       7.159  48.577   8.942  1.00  0.00           H  
+HETATM  306  H2  HOH A 102       7.977  47.340   8.636  1.00  0.00           H  
+HETATM  307  O   HOH A 103      16.880  25.590  41.072  1.00  0.00           O  
+HETATM  308  H1  HOH A 103      17.419  25.940  40.362  1.00  0.00           H  
+HETATM  309  H2  HOH A 103      16.080  25.293  40.644  1.00  0.00           H  
+HETATM  310  O   HOH A 104      27.531   1.908  35.206  1.00  0.00           O  
+HETATM  311  H1  HOH A 104      28.133   2.044  35.938  1.00  0.00           H  
+HETATM  312  H2  HOH A 104      26.698   2.265  35.509  1.00  0.00           H  
+HETATM  313  O   HOH A 105      18.598   9.178  45.643  1.00  0.00           O  
+HETATM  314  H1  HOH A 105      18.553   8.792  46.518  1.00  0.00           H  
+HETATM  315  H2  HOH A 105      19.004  10.033  45.776  1.00  0.00           H  
+HETATM  316  O   HOH A 106      35.802   8.011  11.689  1.00  0.00           O  
+HETATM  317  H1  HOH A 106      36.071   8.630  12.368  1.00  0.00           H  
+HETATM  318  H2  HOH A 106      36.581   7.892  11.148  1.00  0.00           H  
+HETATM  319  O   HOH A 107       5.967  41.290  20.414  1.00  0.00           O  
+HETATM  320  H1  HOH A 107       5.324  40.621  20.181  1.00  0.00           H  
+HETATM  321  H2  HOH A 107       5.910  41.935  19.712  1.00  0.00           H  
+HETATM  322  O   HOH A 108       7.595  18.776  47.511  1.00  0.00           O  
+HETATM  323  H1  HOH A 108       7.337  19.119  48.367  1.00  0.00           H  
+HETATM  324  H2  HOH A 108       8.057  17.963  47.706  1.00  0.00           H  
+HETATM  325  O   HOH A 109      27.414  33.262   9.719  1.00  0.00           O  
+HETATM  326  H1  HOH A 109      26.718  33.338  10.373  1.00  0.00           H  
+HETATM  327  H2  HOH A 109      27.732  32.366   9.808  1.00  0.00           H  
+HETATM  328  O   HOH A 110      14.293  34.508  44.917  1.00  0.00           O  
+HETATM  329  H1  HOH A 110      13.783  33.838  44.461  1.00  0.00           H  
+HETATM  330  H2  HOH A 110      15.090  34.059  45.193  1.00  0.00           H  
+HETATM  331  O   HOH A 111       4.375  30.138  15.856  1.00  0.00           O  
+HETATM  332  H1  HOH A 111       4.898  30.914  16.059  1.00  0.00           H  
+HETATM  333  H2  HOH A 111       4.968  29.567  15.372  1.00  0.00           H  
+HETATM  334  O   HOH A 112      44.428  30.610   4.467  1.00  0.00           O  
+HETATM  335  H1  HOH A 112      44.480  30.632   3.511  1.00  0.00           H  
+HETATM  336  H2  HOH A 112      45.289  30.900   4.763  1.00  0.00           H  
+HETATM  337  O   HOH A 113      46.672  22.349  36.545  1.00  0.00           O  
+HETATM  338  H1  HOH A 113      46.225  23.169  36.334  1.00  0.00           H  
+HETATM  339  H2  HOH A 113      47.272  22.206  35.815  1.00  0.00           H  
+HETATM  340  O   HOH A 114      20.688  38.088  21.293  1.00  0.00           O  
+HETATM  341  H1  HOH A 114      21.467  37.833  20.799  1.00  0.00           H  
+HETATM  342  H2  HOH A 114      20.980  38.125  22.202  1.00  0.00           H  
+HETATM  343  O   HOH A 115      14.919  39.637  48.870  1.00  0.00           O  
+HETATM  344  H1  HOH A 115      14.463  40.350  48.422  1.00  0.00           H  
+HETATM  345  H2  HOH A 115      15.575  39.338  48.244  1.00  0.00           H  
+HETATM  346  O   HOH A 116       5.498  15.531  41.933  1.00  0.00           O  
+HETATM  347  H1  HOH A 116       4.944  15.058  42.554  1.00  0.00           H  
+HETATM  348  H2  HOH A 116       6.381  15.452  42.289  1.00  0.00           H  
+HETATM  349  O   HOH A 117      11.622  13.254  49.280  1.00  0.00           O  
+HETATM  350  H1  HOH A 117      11.424  12.793  48.465  1.00  0.00           H  
+HETATM  351  H2  HOH A 117      10.790  13.642  49.546  1.00  0.00           H  
+HETATM  352  O   HOH A 118      31.956  15.269  12.934  1.00  0.00           O  
+HETATM  353  H1  HOH A 118      32.097  14.348  13.151  1.00  0.00           H  
+HETATM  354  H2  HOH A 118      32.782  15.698  13.150  1.00  0.00           H  
+HETATM  355  O   HOH A 119      22.286  23.872  39.145  1.00  0.00           O  
+HETATM  356  H1  HOH A 119      23.042  23.531  39.623  1.00  0.00           H  
+HETATM  357  H2  HOH A 119      22.522  23.782  38.223  1.00  0.00           H  
+HETATM  358  O   HOH A 120      11.045  43.884  36.405  1.00  0.00           O  
+HETATM  359  H1  HOH A 120      11.107  43.563  37.305  1.00  0.00           H  
+HETATM  360  H2  HOH A 120      10.896  43.101  35.879  1.00  0.00           H  
+HETATM  361  O   HOH A 121      22.992   7.941   1.949  1.00  0.00           O  
+HETATM  362  H1  HOH A 121      22.504   7.247   1.506  1.00  0.00           H  
+HETATM  363  H2  HOH A 121      22.578   8.751   1.655  1.00  0.00           H  
+HETATM  364  O   HOH A 122       5.889  34.711  37.399  1.00  0.00           O  
+HETATM  365  H1  HOH A 122       5.072  34.218  37.478  1.00  0.00           H  
+HETATM  366  H2  HOH A 122       5.884  35.044  36.503  1.00  0.00           H  
+HETATM  367  O   HOH A 123      47.497  36.247  46.703  1.00  0.00           O  
+HETATM  368  H1  HOH A 123      47.488  36.859  45.966  1.00  0.00           H  
+HETATM  369  H2  HOH A 123      47.618  35.388  46.302  1.00  0.00           H  
+HETATM  370  O   HOH A 124      40.451  48.946  44.772  1.00  0.00           O  
+HETATM  371  H1  HOH A 124      41.223  49.293  44.325  1.00  0.00           H  
+HETATM  372  H2  HOH A 124      39.712  49.247  44.246  1.00  0.00           H  
+HETATM  373  O   HOH A 125      16.433  42.097  39.528  1.00  0.00           O  
+HETATM  374  H1  HOH A 125      16.730  41.559  38.794  1.00  0.00           H  
+HETATM  375  H2  HOH A 125      16.062  41.473  40.149  1.00  0.00           H  
+HETATM  376  O   HOH A 126      31.541  38.601   7.207  1.00  0.00           O  
+HETATM  377  H1  HOH A 126      32.086  38.464   6.431  1.00  0.00           H  
+HETATM  378  H2  HOH A 126      30.841  37.956   7.128  1.00  0.00           H  
+HETATM  379  O   HOH A 127       0.612  37.295   6.270  1.00  0.00           O  
+HETATM  380  H1  HOH A 127       0.905  37.597   5.410  1.00  0.00           H  
+HETATM  381  H2  HOH A 127       0.055  38.000   6.596  1.00  0.00           H  
+HETATM  382  O   HOH A 128      46.443  12.298   5.973  1.00  0.00           O  
+HETATM  383  H1  HOH A 128      46.958  12.424   6.770  1.00  0.00           H  
+HETATM  384  H2  HOH A 128      45.535  12.379   6.257  1.00  0.00           H  
+HETATM  385  O   HOH A 129      47.549  23.231  47.613  1.00  0.00           O  
+HETATM  386  H1  HOH A 129      48.268  22.632  47.412  1.00  0.00           H  
+HETATM  387  H2  HOH A 129      47.188  23.469  46.760  1.00  0.00           H  
+HETATM  388  O   HOH A 130      38.046  16.133  27.846  1.00  0.00           O  
+HETATM  389  H1  HOH A 130      38.703  16.784  28.091  1.00  0.00           H  
+HETATM  390  H2  HOH A 130      37.299  16.319  28.412  1.00  0.00           H  
+HETATM  391  O   HOH A 131      21.243  24.954  15.010  1.00  0.00           O  
+HETATM  392  H1  HOH A 131      21.504  25.816  14.687  1.00  0.00           H  
+HETATM  393  H2  HOH A 131      21.727  24.336  14.464  1.00  0.00           H  
+HETATM  394  O   HOH A 132       6.098   0.851   4.968  1.00  0.00           O  
+HETATM  395  H1  HOH A 132       5.664   0.005   5.081  1.00  0.00           H  
+HETATM  396  H2  HOH A 132       5.702   1.222   4.181  1.00  0.00           H  
+HETATM  397  O   HOH A 133      35.004  49.306  48.884  1.00  0.00           O  
+HETATM  398  H1  HOH A 133      35.905  49.042  48.698  1.00  0.00           H  
+HETATM  399  H2  HOH A 133      34.818  49.995  48.249  1.00  0.00           H  
+HETATM  400  O   HOH A 134      41.038  31.736   7.277  1.00  0.00           O  
+HETATM  401  H1  HOH A 134      41.633  32.058   7.954  1.00  0.00           H  
+HETATM  402  H2  HOH A 134      40.168  31.995   7.577  1.00  0.00           H  
+HETATM  403  O   HOH A 135      26.669  36.906   6.867  1.00  0.00           O  
+HETATM  404  H1  HOH A 135      25.717  36.997   6.829  1.00  0.00           H  
+HETATM  405  H2  HOH A 135      26.855  36.108   6.376  1.00  0.00           H  
+HETATM  406  O   HOH A 136      21.380  16.109   7.514  1.00  0.00           O  
+HETATM  407  H1  HOH A 136      22.215  15.786   7.852  1.00  0.00           H  
+HETATM  408  H2  HOH A 136      21.342  15.789   6.615  1.00  0.00           H  
+HETATM  409  O   HOH A 137      46.839   3.073  42.554  1.00  0.00           O  
+HETATM  410  H1  HOH A 137      46.920   3.851  43.105  1.00  0.00           H  
+HETATM  411  H2  HOH A 137      47.730   2.734  42.481  1.00  0.00           H  
+HETATM  412  O   HOH A 138      16.644  32.128  47.096  1.00  0.00           O  
+HETATM  413  H1  HOH A 138      15.724  32.210  47.349  1.00  0.00           H  
+HETATM  414  H2  HOH A 138      17.117  32.069  47.924  1.00  0.00           H  
+HETATM  415  O   HOH A 139      16.403  48.566  28.807  1.00  0.00           O  
+HETATM  416  H1  HOH A 139      16.918  48.625  29.612  1.00  0.00           H  
+HETATM  417  H2  HOH A 139      16.065  47.672  28.802  1.00  0.00           H  
+HETATM  418  O   HOH A 140       5.299  25.530  19.192  1.00  0.00           O  
+HETATM  419  H1  HOH A 140       5.558  25.981  19.995  1.00  0.00           H  
+HETATM  420  H2  HOH A 140       4.484  25.085  19.417  1.00  0.00           H  
+HETATM  421  O   HOH A 141      18.139  29.710   0.636  1.00  0.00           O  
+HETATM  422  H1  HOH A 141      18.427  30.299   1.333  1.00  0.00           H  
+HETATM  423  H2  HOH A 141      18.947  29.406   0.227  1.00  0.00           H  
+HETATM  424  O   HOH A 142      48.630  38.232  31.076  1.00  0.00           O  
+HETATM  425  H1  HOH A 142      47.989  38.511  31.730  1.00  0.00           H  
+HETATM  426  H2  HOH A 142      48.111  37.810  30.394  1.00  0.00           H  
+HETATM  427  O   HOH A 143      44.693  31.708   7.745  1.00  0.00           O  
+HETATM  428  H1  HOH A 143      43.961  31.504   7.163  1.00  0.00           H  
+HETATM  429  H2  HOH A 143      45.003  32.563   7.452  1.00  0.00           H  
+HETATM  430  O   HOH A 144      44.045   8.301  26.038  1.00  0.00           O  
+HETATM  431  H1  HOH A 144      43.385   8.786  26.534  1.00  0.00           H  
+HETATM  432  H2  HOH A 144      43.700   8.266  25.147  1.00  0.00           H  
+HETATM  433  O   HOH A 145       2.437  23.621  30.311  1.00  0.00           O  
+HETATM  434  H1  HOH A 145       2.809  23.674  31.192  1.00  0.00           H  
+HETATM  435  H2  HOH A 145       3.188  23.470  29.741  1.00  0.00           H  
+HETATM  436  O   HOH A 146      32.696  21.306  12.777  1.00  0.00           O  
+HETATM  437  H1  HOH A 146      31.747  21.201  12.696  1.00  0.00           H  
+HETATM  438  H2  HOH A 146      32.835  22.251  12.766  1.00  0.00           H  
+HETATM  439  O   HOH A 147       9.841  15.239  15.184  1.00  0.00           O  
+HETATM  440  H1  HOH A 147      10.627  15.723  14.930  1.00  0.00           H  
+HETATM  441  H2  HOH A 147       9.147  15.599  14.635  1.00  0.00           H  
+HETATM  442  O   HOH A 148      38.483  44.372  36.216  1.00  0.00           O  
+HETATM  443  H1  HOH A 148      38.996  43.818  36.805  1.00  0.00           H  
+HETATM  444  H2  HOH A 148      38.715  45.265  36.460  1.00  0.00           H  
+HETATM  445  O   HOH A 149      23.546  29.948  49.958  1.00  0.00           O  
+HETATM  446  H1  HOH A 149      22.849  29.881  49.305  1.00  0.00           H  
+HETATM  447  H2  HOH A 149      23.997  30.764  49.748  1.00  0.00           H  
+HETATM  448  O   HOH A 150      32.581  40.735   7.418  1.00  0.00           O  
+HETATM  449  H1  HOH A 150      32.644  40.750   8.373  1.00  0.00           H  
+HETATM  450  H2  HOH A 150      31.833  41.294   7.216  1.00  0.00           H  
+HETATM  451  O   HOH A 151      11.491  49.695  21.664  1.00  0.00           O  
+HETATM  452  H1  HOH A 151      11.081  49.877  20.818  1.00  0.00           H  
+HETATM  453  H2  HOH A 151      10.881  49.108  22.107  1.00  0.00           H  
+HETATM  454  O   HOH A 152      42.077  18.402   9.716  1.00  0.00           O  
+HETATM  455  H1  HOH A 152      41.765  18.746   8.879  1.00  0.00           H  
+HETATM  456  H2  HOH A 152      43.003  18.216   9.570  1.00  0.00           H  
+HETATM  457  O   HOH A 153       9.811  32.811  21.913  1.00  0.00           O  
+HETATM  458  H1  HOH A 153       8.998  32.374  21.661  1.00  0.00           H  
+HETATM  459  H2  HOH A 153       9.858  33.580  21.347  1.00  0.00           H  
+HETATM  460  O   HOH A 154      31.511   3.291   2.057  1.00  0.00           O  
+HETATM  461  H1  HOH A 154      32.047   2.498   2.016  1.00  0.00           H  
+HETATM  462  H2  HOH A 154      32.012   3.945   1.574  1.00  0.00           H  
+HETATM  463  O   HOH A 155      30.609  34.589  32.551  1.00  0.00           O  
+HETATM  464  H1  HOH A 155      29.844  34.976  32.126  1.00  0.00           H  
+HETATM  465  H2  HOH A 155      31.355  34.921  32.056  1.00  0.00           H  
+HETATM  466  O   HOH A 156      33.475  41.242  16.494  1.00  0.00           O  
+HETATM  467  H1  HOH A 156      34.136  40.925  15.879  1.00  0.00           H  
+HETATM  468  H2  HOH A 156      32.680  41.330  15.972  1.00  0.00           H  
+HETATM  469  O   HOH A 157      37.770  16.970  40.700  1.00  0.00           O  
+HETATM  470  H1  HOH A 157      38.390  16.990  39.971  1.00  0.00           H  
+HETATM  471  H2  HOH A 157      38.181  16.406  41.353  1.00  0.00           H  
+HETATM  472  O   HOH A 158      20.332   8.906  24.932  1.00  0.00           O  
+HETATM  473  H1  HOH A 158      20.661   8.529  24.116  1.00  0.00           H  
+HETATM  474  H2  HOH A 158      21.026   9.494  25.224  1.00  0.00           H  
+HETATM  475  O   HOH A 159      19.913  40.848  43.124  1.00  0.00           O  
+HETATM  476  H1  HOH A 159      19.615  39.968  43.358  1.00  0.00           H  
+HETATM  477  H2  HOH A 159      20.571  40.707  42.445  1.00  0.00           H  
+HETATM  478  O   HOH A 160      34.903  15.713  44.966  1.00  0.00           O  
+HETATM  479  H1  HOH A 160      35.157  14.856  45.309  1.00  0.00           H  
+HETATM  480  H2  HOH A 160      35.256  16.339  45.596  1.00  0.00           H  
+HETATM  481  O   HOH A 161      16.756   4.892  32.410  1.00  0.00           O  
+HETATM  482  H1  HOH A 161      17.588   4.435  32.531  1.00  0.00           H  
+HETATM  483  H2  HOH A 161      16.267   4.346  31.797  1.00  0.00           H  
+HETATM  484  O   HOH A 162      20.926  29.788  22.021  1.00  0.00           O  
+HETATM  485  H1  HOH A 162      20.371  29.944  22.785  1.00  0.00           H  
+HETATM  486  H2  HOH A 162      20.506  29.065  21.560  1.00  0.00           H  
+HETATM  487  O   HOH A 163      46.571   5.620   8.627  1.00  0.00           O  
+HETATM  488  H1  HOH A 163      45.774   6.150   8.622  1.00  0.00           H  
+HETATM  489  H2  HOH A 163      46.344   4.838   8.126  1.00  0.00           H  
+HETATM  490  O   HOH A 164      27.339  13.897  10.465  1.00  0.00           O  
+HETATM  491  H1  HOH A 164      26.823  13.481   9.773  1.00  0.00           H  
+HETATM  492  H2  HOH A 164      27.585  14.747  10.105  1.00  0.00           H  
+HETATM  493  O   HOH A 165      31.281  11.457  16.843  1.00  0.00           O  
+HETATM  494  H1  HOH A 165      31.381  12.270  17.339  1.00  0.00           H  
+HETATM  495  H2  HOH A 165      30.456  11.086  17.152  1.00  0.00           H  
+HETATM  496  O   HOH A 166      11.629  43.905  25.743  1.00  0.00           O  
+HETATM  497  H1  HOH A 166      11.144  44.318  25.029  1.00  0.00           H  
+HETATM  498  H2  HOH A 166      12.297  44.544  25.983  1.00  0.00           H  
+HETATM  499  O   HOH A 167      27.593  49.424  46.476  1.00  0.00           O  
+HETATM  500  H1  HOH A 167      26.866  49.956  46.800  1.00  0.00           H  
+HETATM  501  H2  HOH A 167      28.221  49.409  47.196  1.00  0.00           H  
+HETATM  502  O   HOH A 168       7.488  38.316   1.522  1.00  0.00           O  
+HETATM  503  H1  HOH A 168       8.039  37.540   1.632  1.00  0.00           H  
+HETATM  504  H2  HOH A 168       8.098  39.051   1.544  1.00  0.00           H  
+HETATM  505  O   HOH A 169      27.930   3.077  22.804  1.00  0.00           O  
+HETATM  506  H1  HOH A 169      26.987   2.957  22.693  1.00  0.00           H  
+HETATM  507  H2  HOH A 169      28.318   2.674  22.029  1.00  0.00           H  
+HETATM  508  O   HOH A 170      22.588  29.803  25.328  1.00  0.00           O  
+HETATM  509  H1  HOH A 170      21.955  30.513  25.222  1.00  0.00           H  
+HETATM  510  H2  HOH A 170      22.778  29.786  26.264  1.00  0.00           H  
+HETATM  511  O   HOH A 171      25.079   2.225   6.224  1.00  0.00           O  
+HETATM  512  H1  HOH A 171      24.301   2.512   5.746  1.00  0.00           H  
+HETATM  513  H2  HOH A 171      25.796   2.730   5.844  1.00  0.00           H  
+HETATM  514  O   HOH A 172      43.046  26.916   5.457  1.00  0.00           O  
+HETATM  515  H1  HOH A 172      43.690  26.899   6.164  1.00  0.00           H  
+HETATM  516  H2  HOH A 172      42.805  26.001   5.327  1.00  0.00           H  
+HETATM  517  O   HOH A 173      42.017   2.030  33.274  1.00  0.00           O  
+HETATM  518  H1  HOH A 173      41.953   2.026  32.319  1.00  0.00           H  
+HETATM  519  H2  HOH A 173      41.156   1.744  33.575  1.00  0.00           H  
+HETATM  520  O   HOH A 174      38.595  41.652  23.812  1.00  0.00           O  
+HETATM  521  H1  HOH A 174      38.786  40.916  23.230  1.00  0.00           H  
+HETATM  522  H2  HOH A 174      37.846  42.089  23.411  1.00  0.00           H  
+HETATM  523  O   HOH A 175      16.200  44.305  42.349  1.00  0.00           O  
+HETATM  524  H1  HOH A 175      15.472  44.103  42.937  1.00  0.00           H  
+HETATM  525  H2  HOH A 175      15.925  45.096  41.888  1.00  0.00           H  
+HETATM  526  O   HOH A 176       4.993  29.996   4.393  1.00  0.00           O  
+HETATM  527  H1  HOH A 176       5.739  29.751   4.940  1.00  0.00           H  
+HETATM  528  H2  HOH A 176       5.380  30.247   3.556  1.00  0.00           H  
+HETATM  529  O   HOH A 177       3.473  49.333  39.885  1.00  0.00           O  
+HETATM  530  H1  HOH A 177       4.355  49.360  40.256  1.00  0.00           H  
+HETATM  531  H2  HOH A 177       2.983  49.988  40.379  1.00  0.00           H  
+HETATM  532  O   HOH A 178      14.655  12.992   2.773  1.00  0.00           O  
+HETATM  533  H1  HOH A 178      15.231  13.741   2.929  1.00  0.00           H  
+HETATM  534  H2  HOH A 178      13.786  13.299   3.023  1.00  0.00           H  
+HETATM  535  O   HOH A 179      43.176  23.824   5.206  1.00  0.00           O  
+HETATM  536  H1  HOH A 179      42.999  22.997   5.654  1.00  0.00           H  
+HETATM  537  H2  HOH A 179      42.849  23.693   4.318  1.00  0.00           H  
+HETATM  538  O   HOH A 180       5.085   4.543   3.763  1.00  0.00           O  
+HETATM  539  H1  HOH A 180       4.738   5.299   4.237  1.00  0.00           H  
+HETATM  540  H2  HOH A 180       4.670   3.788   4.177  1.00  0.00           H  
+HETATM  541  O   HOH A 181      49.920  46.860  39.697  1.00  0.00           O  
+HETATM  542  H1  HOH A 181      49.453  47.197  40.462  1.00  0.00           H  
+HETATM  543  H2  HOH A 181      49.996  45.921  39.854  1.00  0.00           H  
+HETATM  544  O   HOH A 182      13.467   6.961  32.688  1.00  0.00           O  
+HETATM  545  H1  HOH A 182      13.391   6.127  32.225  1.00  0.00           H  
+HETATM  546  H2  HOH A 182      12.870   7.548  32.226  1.00  0.00           H  
+HETATM  547  O   HOH A 183      32.681  32.570   2.170  1.00  0.00           O  
+HETATM  548  H1  HOH A 183      31.816  32.673   2.568  1.00  0.00           H  
+HETATM  549  H2  HOH A 183      32.524  32.639   1.231  1.00  0.00           H  
+HETATM  550  O   HOH A 184      30.853   7.823  25.435  1.00  0.00           O  
+HETATM  551  H1  HOH A 184      30.277   7.067  25.320  1.00  0.00           H  
+HETATM  552  H2  HOH A 184      30.466   8.313  26.158  1.00  0.00           H  
+HETATM  553  O   HOH A 185       1.430   4.582  47.854  1.00  0.00           O  
+HETATM  554  H1  HOH A 185       0.995   5.062  48.559  1.00  0.00           H  
+HETATM  555  H2  HOH A 185       1.201   3.667  48.008  1.00  0.00           H  
+HETATM  556  O   HOH A 186      30.226  37.405  24.165  1.00  0.00           O  
+HETATM  557  H1  HOH A 186      29.723  36.592  24.217  1.00  0.00           H  
+HETATM  558  H2  HOH A 186      31.136  37.134  24.271  1.00  0.00           H  
+HETATM  559  O   HOH A 187      22.862  37.691   5.296  1.00  0.00           O  
+HETATM  560  H1  HOH A 187      23.478  37.523   6.010  1.00  0.00           H  
+HETATM  561  H2  HOH A 187      22.556  38.583   5.447  1.00  0.00           H  
+HETATM  562  O   HOH A 188      40.674  39.983  41.945  1.00  0.00           O  
+HETATM  563  H1  HOH A 188      39.952  39.551  41.488  1.00  0.00           H  
+HETATM  564  H2  HOH A 188      40.717  40.855  41.557  1.00  0.00           H  
+HETATM  565  O   HOH A 189      11.523   0.251  34.418  1.00  0.00           O  
+HETATM  566  H1  HOH A 189      11.552   1.203  34.523  1.00  0.00           H  
+HETATM  567  H2  HOH A 189      12.332   0.034  33.959  1.00  0.00           H  
+HETATM  568  O   HOH A 190       1.773  22.373   3.296  1.00  0.00           O  
+HETATM  569  H1  HOH A 190       2.003  21.712   3.949  1.00  0.00           H  
+HETATM  570  H2  HOH A 190       2.171  23.179   3.617  1.00  0.00           H  
+HETATM  571  O   HOH A 191      48.516  26.257  29.814  1.00  0.00           O  
+HETATM  572  H1  HOH A 191      49.335  26.730  29.959  1.00  0.00           H  
+HETATM  573  H2  HOH A 191      47.838  26.929  29.864  1.00  0.00           H  
+HETATM  574  O   HOH A 192      48.953  31.403   4.436  1.00  0.00           O  
+HETATM  575  H1  HOH A 192      48.478  32.172   4.118  1.00  0.00           H  
+HETATM  576  H2  HOH A 192      49.079  30.860   3.660  1.00  0.00           H  
+HETATM  577  O   HOH A 193       9.456   5.978  43.179  1.00  0.00           O  
+HETATM  578  H1  HOH A 193       8.979   6.259  43.960  1.00  0.00           H  
+HETATM  579  H2  HOH A 193       9.297   6.669  42.539  1.00  0.00           H  
+HETATM  580  O   HOH A 194      31.701   9.900  37.973  1.00  0.00           O  
+HETATM  581  H1  HOH A 194      31.991  10.601  38.557  1.00  0.00           H  
+HETATM  582  H2  HOH A 194      30.793   9.739  38.221  1.00  0.00           H  
+HETATM  583  O   HOH A 195      28.190  36.953   9.904  1.00  0.00           O  
+HETATM  584  H1  HOH A 195      27.972  37.357   9.064  1.00  0.00           H  
+HETATM  585  H2  HOH A 195      28.220  37.682  10.521  1.00  0.00           H  
+HETATM  586  O   HOH A 196      17.262  25.041  12.174  1.00  0.00           O  
+HETATM  587  H1  HOH A 196      17.569  24.489  11.455  1.00  0.00           H  
+HETATM  588  H2  HOH A 196      16.388  25.321  11.908  1.00  0.00           H  
+HETATM  589  O   HOH A 197      39.014  22.758  12.611  1.00  0.00           O  
+HETATM  590  H1  HOH A 197      39.097  22.274  11.789  1.00  0.00           H  
+HETATM  591  H2  HOH A 197      38.732  22.105  13.249  1.00  0.00           H  
+HETATM  592  O   HOH A 198      39.306  24.018   2.933  1.00  0.00           O  
+HETATM  593  H1  HOH A 198      39.429  23.069   2.976  1.00  0.00           H  
+HETATM  594  H2  HOH A 198      38.692  24.150   2.213  1.00  0.00           H  
+HETATM  595  O   HOH A 199      28.771  49.695   4.931  1.00  0.00           O  
+HETATM  596  H1  HOH A 199      29.215  49.569   5.770  1.00  0.00           H  
+HETATM  597  H2  HOH A 199      27.896  50.000   5.165  1.00  0.00           H  
+HETATM  598  O   HOH A 200      10.530  26.023  15.999  1.00  0.00           O  
+HETATM  599  H1  HOH A 200       9.654  26.032  15.614  1.00  0.00           H  
+HETATM  600  H2  HOH A 200      10.936  26.832  15.695  1.00  0.00           H  
+HETATM  601  O   HOH A 201      24.417  25.009   1.612  1.00  0.00           O  
+HETATM  602  H1  HOH A 201      24.564  25.877   1.235  1.00  0.00           H  
+HETATM  603  H2  HOH A 201      23.681  25.127   2.209  1.00  0.00           H  
+HETATM  604  O   HOH A 202       9.546  41.461  48.203  1.00  0.00           O  
+HETATM  605  H1  HOH A 202       9.050  41.833  48.933  1.00  0.00           H  
+HETATM  606  H2  HOH A 202       9.653  40.539  48.429  1.00  0.00           H  
+HETATM  607  O   HOH A 203      16.056  32.958  11.056  1.00  0.00           O  
+HETATM  608  H1  HOH A 203      15.565  32.495  10.378  1.00  0.00           H  
+HETATM  609  H2  HOH A 203      15.984  33.881  10.818  1.00  0.00           H  
+HETATM  610  O   HOH A 204      10.169  24.718  30.067  1.00  0.00           O  
+HETATM  611  H1  HOH A 204       9.679  24.897  29.265  1.00  0.00           H  
+HETATM  612  H2  HOH A 204      10.010  23.793  30.247  1.00  0.00           H  
+HETATM  613  O   HOH A 205      49.646  43.995  44.122  1.00  0.00           O  
+HETATM  614  H1  HOH A 205      49.398  44.688  44.735  1.00  0.00           H  
+HETATM  615  H2  HOH A 205      49.244  43.204  44.476  1.00  0.00           H  
+HETATM  616  O   HOH A 206      23.292  31.088  29.956  1.00  0.00           O  
+HETATM  617  H1  HOH A 206      23.270  31.292  29.021  1.00  0.00           H  
+HETATM  618  H2  HOH A 206      23.823  31.781  30.343  1.00  0.00           H  
+HETATM  619  O   HOH A 207      21.321   4.258  15.291  1.00  0.00           O  
+HETATM  620  H1  HOH A 207      21.469   3.639  14.575  1.00  0.00           H  
+HETATM  621  H2  HOH A 207      20.633   4.837  14.970  1.00  0.00           H  
+HETATM  622  O   HOH A 208      45.943  25.910  40.486  1.00  0.00           O  
+HETATM  623  H1  HOH A 208      45.493  26.516  39.897  1.00  0.00           H  
+HETATM  624  H2  HOH A 208      46.835  25.862  40.147  1.00  0.00           H  
+HETATM  625  O   HOH A 209      23.763  21.646  21.049  1.00  0.00           O  
+HETATM  626  H1  HOH A 209      24.190  22.500  21.120  1.00  0.00           H  
+HETATM  627  H2  HOH A 209      24.428  21.073  20.673  1.00  0.00           H  
+HETATM  628  O   HOH A 210      20.855  27.815   1.501  1.00  0.00           O  
+HETATM  629  H1  HOH A 210      21.576  27.617   2.099  1.00  0.00           H  
+HETATM  630  H2  HOH A 210      20.284  28.399   1.997  1.00  0.00           H  
+HETATM  631  O   HOH A 211      24.108  37.417   9.267  1.00  0.00           O  
+HETATM  632  H1  HOH A 211      23.281  37.370   8.786  1.00  0.00           H  
+HETATM  633  H2  HOH A 211      24.117  38.293   9.648  1.00  0.00           H  
+HETATM  634  O   HOH A 212      25.984   3.490  13.636  1.00  0.00           O  
+HETATM  635  H1  HOH A 212      25.368   2.881  14.043  1.00  0.00           H  
+HETATM  636  H2  HOH A 212      26.045   3.201  12.727  1.00  0.00           H  
+HETATM  637  O   HOH A 213       3.720  24.943   2.909  1.00  0.00           O  
+HETATM  638  H1  HOH A 213       3.252  24.515   2.192  1.00  0.00           H  
+HETATM  639  H2  HOH A 213       4.124  24.227   3.396  1.00  0.00           H  
+HETATM  640  O   HOH A 214      20.947  49.086  28.589  1.00  0.00           O  
+HETATM  641  H1  HOH A 214      20.279  49.751  28.758  1.00  0.00           H  
+HETATM  642  H2  HOH A 214      20.502  48.424  28.064  1.00  0.00           H  
+HETATM  643  O   HOH A 215      47.409  30.486  45.729  1.00  0.00           O  
+HETATM  644  H1  HOH A 215      47.339  30.757  46.645  1.00  0.00           H  
+HETATM  645  H2  HOH A 215      48.072  29.799  45.731  1.00  0.00           H  
+HETATM  646  O   HOH A 216       3.064  33.066  35.397  1.00  0.00           O  
+HETATM  647  H1  HOH A 216       3.249  33.762  34.766  1.00  0.00           H  
+HETATM  648  H2  HOH A 216       3.227  33.464  36.250  1.00  0.00           H  
+HETATM  649  O   HOH A 217      41.111  49.499  25.079  1.00  0.00           O  
+HETATM  650  H1  HOH A 217      41.237  48.558  24.953  1.00  0.00           H  
+HETATM  651  H2  HOH A 217      41.645  49.715  25.841  1.00  0.00           H  
+HETATM  652  O   HOH A 218      40.002  42.842  31.581  1.00  0.00           O  
+HETATM  653  H1  HOH A 218      40.050  43.663  32.072  1.00  0.00           H  
+HETATM  654  H2  HOH A 218      40.430  42.199  32.143  1.00  0.00           H  
+HETATM  655  O   HOH A 219      11.100  16.528   7.630  1.00  0.00           O  
+HETATM  656  H1  HOH A 219      11.530  15.922   7.025  1.00  0.00           H  
+HETATM  657  H2  HOH A 219      10.643  17.149   7.066  1.00  0.00           H  
+HETATM  658  O   HOH A 220       8.327  19.626  37.582  1.00  0.00           O  
+HETATM  659  H1  HOH A 220       8.540  20.009  36.731  1.00  0.00           H  
+HETATM  660  H2  HOH A 220       9.174  19.412  37.969  1.00  0.00           H  
+HETATM  661  O   HOH A 221       8.611  32.444  38.427  1.00  0.00           O  
+HETATM  662  H1  HOH A 221       9.386  32.371  38.985  1.00  0.00           H  
+HETATM  663  H2  HOH A 221       8.647  33.333  38.079  1.00  0.00           H  
+HETATM  664  O   HOH A 222      32.992  13.476  19.962  1.00  0.00           O  
+HETATM  665  H1  HOH A 222      32.991  12.665  20.470  1.00  0.00           H  
+HETATM  666  H2  HOH A 222      33.589  14.055  20.432  1.00  0.00           H  
+HETATM  667  O   HOH A 223      46.724  33.958  21.015  1.00  0.00           O  
+HETATM  668  H1  HOH A 223      46.679  34.356  20.146  1.00  0.00           H  
+HETATM  669  H2  HOH A 223      47.567  33.508  21.031  1.00  0.00           H  
+HETATM  670  O   HOH A 224       7.194  33.808  26.261  1.00  0.00           O  
+HETATM  671  H1  HOH A 224       6.240  33.873  26.214  1.00  0.00           H  
+HETATM  672  H2  HOH A 224       7.366  32.878  26.397  1.00  0.00           H  
+HETATM  673  O   HOH A 225       8.135  41.762  30.866  1.00  0.00           O  
+HETATM  674  H1  HOH A 225       7.579  42.479  30.560  1.00  0.00           H  
+HETATM  675  H2  HOH A 225       7.586  41.276  31.478  1.00  0.00           H  
+HETATM  676  O   HOH A 226      24.786  22.809  15.681  1.00  0.00           O  
+HETATM  677  H1  HOH A 226      24.469  23.592  15.230  1.00  0.00           H  
+HETATM  678  H2  HOH A 226      24.570  22.088  15.092  1.00  0.00           H  
+HETATM  679  O   HOH A 227       9.390  48.700  12.541  1.00  0.00           O  
+HETATM  680  H1  HOH A 227       9.275  49.316  13.266  1.00  0.00           H  
+HETATM  681  H2  HOH A 227       9.347  47.837  12.949  1.00  0.00           H  
+HETATM  682  O   HOH A 228      26.651  37.376  44.836  1.00  0.00           O  
+HETATM  683  H1  HOH A 228      26.908  36.600  45.334  1.00  0.00           H  
+HETATM  684  H2  HOH A 228      26.316  37.033  44.009  1.00  0.00           H  
+HETATM  685  O   HOH A 229      46.070   2.407  17.247  1.00  0.00           O  
+HETATM  686  H1  HOH A 229      46.868   2.492  16.724  1.00  0.00           H  
+HETATM  687  H2  HOH A 229      45.639   1.626  16.904  1.00  0.00           H  
+HETATM  688  O   HOH A 230      42.495  37.411  21.587  1.00  0.00           O  
+HETATM  689  H1  HOH A 230      42.178  36.673  21.066  1.00  0.00           H  
+HETATM  690  H2  HOH A 230      41.703  37.869  21.864  1.00  0.00           H  
+HETATM  691  O   HOH A 231      22.092  33.705  44.529  1.00  0.00           O  
+HETATM  692  H1  HOH A 231      22.847  33.380  45.019  1.00  0.00           H  
+HETATM  693  H2  HOH A 231      21.433  33.018  44.617  1.00  0.00           H  
+HETATM  694  O   HOH A 232      15.949   3.189  21.628  1.00  0.00           O  
+HETATM  695  H1  HOH A 232      15.480   3.488  20.848  1.00  0.00           H  
+HETATM  696  H2  HOH A 232      16.826   3.556  21.538  1.00  0.00           H  
+HETATM  697  O   HOH A 233      44.107  47.629  38.976  1.00  0.00           O  
+HETATM  698  H1  HOH A 233      44.552  48.455  39.166  1.00  0.00           H  
+HETATM  699  H2  HOH A 233      43.524  47.492  39.721  1.00  0.00           H  
+HETATM  700  O   HOH A 234      49.993  33.094  37.445  1.00  0.00           O  
+HETATM  701  H1  HOH A 234      49.409  32.397  37.145  1.00  0.00           H  
+HETATM  702  H2  HOH A 234      49.769  33.847  36.901  1.00  0.00           H  
+HETATM  703  O   HOH A 235      26.841   6.559  12.164  1.00  0.00           O  
+HETATM  704  H1  HOH A 235      26.902   7.283  11.540  1.00  0.00           H  
+HETATM  705  H2  HOH A 235      27.379   5.867  11.785  1.00  0.00           H  
+HETATM  706  O   HOH A 236      49.478  25.544  32.415  1.00  0.00           O  
+HETATM  707  H1  HOH A 236      49.343  24.895  31.724  1.00  0.00           H  
+HETATM  708  H2  HOH A 236      50.000  26.230  32.004  1.00  0.00           H  
+HETATM  709  O   HOH A 237      44.802  47.887  15.447  1.00  0.00           O  
+HETATM  710  H1  HOH A 237      45.029  47.292  14.733  1.00  0.00           H  
+HETATM  711  H2  HOH A 237      43.919  48.187  15.241  1.00  0.00           H  
+HETATM  712  O   HOH A 238      36.338  36.398  26.144  1.00  0.00           O  
+HETATM  713  H1  HOH A 238      37.125  36.085  25.697  1.00  0.00           H  
+HETATM  714  H2  HOH A 238      36.497  36.215  27.068  1.00  0.00           H  
+HETATM  715  O   HOH A 239      47.968  42.245   9.473  1.00  0.00           O  
+HETATM  716  H1  HOH A 239      47.845  41.299   9.556  1.00  0.00           H  
+HETATM  717  H2  HOH A 239      47.223  42.540   8.953  1.00  0.00           H  
+HETATM  718  O   HOH A 240       0.920   2.386   6.555  1.00  0.00           O  
+HETATM  719  H1  HOH A 240       1.303   2.603   7.406  1.00  0.00           H  
+HETATM  720  H2  HOH A 240       0.553   3.208   6.239  1.00  0.00           H  
+HETATM  721  O   HOH A 241      19.757  22.689  38.075  1.00  0.00           O  
+HETATM  722  H1  HOH A 241      20.100  23.185  37.331  1.00  0.00           H  
+HETATM  723  H2  HOH A 241      19.583  21.817  37.724  1.00  0.00           H  
+HETATM  724  O   HOH A 242       4.961  16.536  25.784  1.00  0.00           O  
+HETATM  725  H1  HOH A 242       5.816  16.910  25.571  1.00  0.00           H  
+HETATM  726  H2  HOH A 242       4.821  15.862  25.122  1.00  0.00           H  
+HETATM  727  O   HOH A 243       4.778  33.764   3.987  1.00  0.00           O  
+HETATM  728  H1  HOH A 243       5.297  34.388   3.479  1.00  0.00           H  
+HETATM  729  H2  HOH A 243       4.078  33.494   3.395  1.00  0.00           H  
+HETATM  730  O   HOH A 244      40.482  45.841  25.384  1.00  0.00           O  
+HETATM  731  H1  HOH A 244      39.828  45.174  25.593  1.00  0.00           H  
+HETATM  732  H2  HOH A 244      40.047  46.672  25.565  1.00  0.00           H  
+HETATM  733  O   HOH A 245       8.226   3.152   7.200  1.00  0.00           O  
+HETATM  734  H1  HOH A 245       9.004   2.595   7.202  1.00  0.00           H  
+HETATM  735  H2  HOH A 245       8.503   3.953   6.760  1.00  0.00           H  
+HETATM  736  O   HOH A 246      16.814  36.361  43.840  1.00  0.00           O  
+HETATM  737  H1  HOH A 246      17.170  35.478  43.742  1.00  0.00           H  
+HETATM  738  H2  HOH A 246      17.411  36.796  44.446  1.00  0.00           H  
+HETATM  739  O   HOH A 247      12.467  39.184  43.949  1.00  0.00           O  
+HETATM  740  H1  HOH A 247      11.670  39.482  43.510  1.00  0.00           H  
+HETATM  741  H2  HOH A 247      13.172  39.673  43.529  1.00  0.00           H  
+HETATM  742  O   HOH A 248      45.796  46.573   8.069  1.00  0.00           O  
+HETATM  743  H1  HOH A 248      46.209  46.854   7.252  1.00  0.00           H  
+HETATM  744  H2  HOH A 248      45.911  45.625   8.084  1.00  0.00           H  
+HETATM  745  O   HOH A 249      31.636  17.425   3.673  1.00  0.00           O  
+HETATM  746  H1  HOH A 249      32.420  16.883   3.761  1.00  0.00           H  
+HETATM  747  H2  HOH A 249      30.973  16.836   3.318  1.00  0.00           H  
+HETATM  748  O   HOH A 250      33.046   2.496  20.363  1.00  0.00           O  
+HETATM  749  H1  HOH A 250      33.609   2.155  19.668  1.00  0.00           H  
+HETATM  750  H2  HOH A 250      32.305   1.894  20.391  1.00  0.00           H  
+HETATM  751  O   HOH A 251      22.488  47.553  16.015  1.00  0.00           O  
+HETATM  752  H1  HOH A 251      22.762  47.379  15.114  1.00  0.00           H  
+HETATM  753  H2  HOH A 251      21.591  47.230  16.061  1.00  0.00           H  
+HETATM  754  O   HOH A 252      32.223  48.328  19.335  1.00  0.00           O  
+HETATM  755  H1  HOH A 252      32.516  49.240  19.324  1.00  0.00           H  
+HETATM  756  H2  HOH A 252      32.680  47.937  20.078  1.00  0.00           H  
+HETATM  757  O   HOH A 253      39.221  15.712  12.464  1.00  0.00           O  
+HETATM  758  H1  HOH A 253      39.487  16.070  11.617  1.00  0.00           H  
+HETATM  759  H2  HOH A 253      39.252  14.764  12.346  1.00  0.00           H  
+HETATM  760  O   HOH A 254      49.371  12.566  25.498  1.00  0.00           O  
+HETATM  761  H1  HOH A 254      50.000  13.280  25.603  1.00  0.00           H  
+HETATM  762  H2  HOH A 254      48.585  12.984  25.152  1.00  0.00           H  
+HETATM  763  O   HOH A 255      45.767  20.725   4.049  1.00  0.00           O  
+HETATM  764  H1  HOH A 255      45.899  21.661   4.201  1.00  0.00           H  
+HETATM  765  H2  HOH A 255      46.636  20.340   4.144  1.00  0.00           H  
+HETATM  766  O   HOH A 256       8.350  30.570  35.016  1.00  0.00           O  
+HETATM  767  H1  HOH A 256       8.545  31.304  35.600  1.00  0.00           H  
+HETATM  768  H2  HOH A 256       7.448  30.331  35.223  1.00  0.00           H  
+HETATM  769  O   HOH A 257       6.668   2.583  17.425  1.00  0.00           O  
+HETATM  770  H1  HOH A 257       6.375   3.493  17.478  1.00  0.00           H  
+HETATM  771  H2  HOH A 257       5.862   2.069  17.439  1.00  0.00           H  
+HETATM  772  O   HOH A 258       2.896  25.375  36.149  1.00  0.00           O  
+HETATM  773  H1  HOH A 258       3.799  25.483  35.851  1.00  0.00           H  
+HETATM  774  H2  HOH A 258       2.533  24.701  35.577  1.00  0.00           H  
+HETATM  775  O   HOH A 259      37.926  46.308  28.242  1.00  0.00           O  
+HETATM  776  H1  HOH A 259      37.760  47.226  28.025  1.00  0.00           H  
+HETATM  777  H2  HOH A 259      38.650  46.334  28.865  1.00  0.00           H  
+HETATM  778  O   HOH A 260       6.359  32.728  46.267  1.00  0.00           O  
+HETATM  779  H1  HOH A 260       7.261  32.587  46.555  1.00  0.00           H  
+HETATM  780  H2  HOH A 260       6.250  33.677  46.273  1.00  0.00           H  
+HETATM  781  O   HOH A 261      35.511  30.025  15.336  1.00  0.00           O  
+HETATM  782  H1  HOH A 261      34.644  29.644  15.479  1.00  0.00           H  
+HETATM  783  H2  HOH A 261      36.080  29.569  15.953  1.00  0.00           H  
+HETATM  784  O   HOH A 262      10.205  33.369  33.228  1.00  0.00           O  
+HETATM  785  H1  HOH A 262      10.445  32.547  32.800  1.00  0.00           H  
+HETATM  786  H2  HOH A 262      10.930  33.961  33.037  1.00  0.00           H  
+HETATM  787  O   HOH A 263      13.272  34.118   7.111  1.00  0.00           O  
+HETATM  788  H1  HOH A 263      12.599  34.034   7.788  1.00  0.00           H  
+HETATM  789  H2  HOH A 263      14.060  33.752   7.508  1.00  0.00           H  
+HETATM  790  O   HOH A 264      20.925   4.120  41.968  1.00  0.00           O  
+HETATM  791  H1  HOH A 264      20.815   4.206  41.021  1.00  0.00           H  
+HETATM  792  H2  HOH A 264      21.408   4.902  42.228  1.00  0.00           H  
+HETATM  793  O   HOH A 265      15.922  44.150  37.173  1.00  0.00           O  
+HETATM  794  H1  HOH A 265      15.469  44.775  36.607  1.00  0.00           H  
+HETATM  795  H2  HOH A 265      16.570  43.736  36.606  1.00  0.00           H  
+HETATM  796  O   HOH A 266      12.918  24.815  25.567  1.00  0.00           O  
+HETATM  797  H1  HOH A 266      12.389  24.170  25.098  1.00  0.00           H  
+HETATM  798  H2  HOH A 266      12.965  25.565  24.976  1.00  0.00           H  
+HETATM  799  O   HOH A 267      43.154   0.800  18.471  1.00  0.00           O  
+HETATM  800  H1  HOH A 267      43.152   1.716  18.193  1.00  0.00           H  
+HETATM  801  H2  HOH A 267      43.517   0.816  19.354  1.00  0.00           H  
+HETATM  802  O   HOH A 268      12.343   6.684  49.427  1.00  0.00           O  
+HETATM  803  H1  HOH A 268      12.251   7.448  49.997  1.00  0.00           H  
+HETATM  804  H2  HOH A 268      11.742   6.037  49.790  1.00  0.00           H  
+HETATM  805  O   HOH A 269      27.065   7.953  36.916  1.00  0.00           O  
+HETATM  806  H1  HOH A 269      27.819   8.452  36.600  1.00  0.00           H  
+HETATM  807  H2  HOH A 269      26.959   7.248  36.281  1.00  0.00           H  
+HETATM  808  O   HOH A 270      46.680   5.017   2.258  1.00  0.00           O  
+HETATM  809  H1  HOH A 270      45.904   4.541   2.553  1.00  0.00           H  
+HETATM  810  H2  HOH A 270      47.336   4.852   2.933  1.00  0.00           H  
+HETATM  811  O   HOH A 271      37.122  27.106  20.471  1.00  0.00           O  
+HETATM  812  H1  HOH A 271      37.820  27.598  20.904  1.00  0.00           H  
+HETATM  813  H2  HOH A 271      36.341  27.644  20.586  1.00  0.00           H  
+HETATM  814  O   HOH A 272      36.262  32.606  23.681  1.00  0.00           O  
+HETATM  815  H1  HOH A 272      36.864  32.173  24.287  1.00  0.00           H  
+HETATM  816  H2  HOH A 272      36.525  33.524  23.695  1.00  0.00           H  
+HETATM  817  O   HOH A 273      37.707  39.043  17.556  1.00  0.00           O  
+HETATM  818  H1  HOH A 273      36.884  39.436  17.264  1.00  0.00           H  
+HETATM  819  H2  HOH A 273      37.864  39.425  18.418  1.00  0.00           H  
+HETATM  820  O   HOH A 274      34.521  24.436  22.560  1.00  0.00           O  
+HETATM  821  H1  HOH A 274      34.768  24.142  23.437  1.00  0.00           H  
+HETATM  822  H2  HOH A 274      33.595  24.214  22.483  1.00  0.00           H  
+HETATM  823  O   HOH A 275      20.063  26.056  41.881  1.00  0.00           O  
+HETATM  824  H1  HOH A 275      19.214  26.157  42.312  1.00  0.00           H  
+HETATM  825  H2  HOH A 275      20.161  25.114  41.757  1.00  0.00           H  
+HETATM  826  O   HOH A 276      35.555  44.832  23.361  1.00  0.00           O  
+HETATM  827  H1  HOH A 276      36.257  44.557  23.951  1.00  0.00           H  
+HETATM  828  H2  HOH A 276      35.153  45.581  23.796  1.00  0.00           H  
+HETATM  829  O   HOH A 277      14.997  34.758  23.151  1.00  0.00           O  
+HETATM  830  H1  HOH A 277      15.427  35.497  23.581  1.00  0.00           H  
+HETATM  831  H2  HOH A 277      14.504  34.327  23.846  1.00  0.00           H  
+HETATM  832  O   HOH A 278      48.101  18.597  19.776  1.00  0.00           O  
+HETATM  833  H1  HOH A 278      48.797  18.693  19.126  1.00  0.00           H  
+HETATM  834  H2  HOH A 278      47.373  18.208  19.294  1.00  0.00           H  
+HETATM  835  O   HOH A 279      17.625   0.722  19.204  1.00  0.00           O  
+HETATM  836  H1  HOH A 279      17.554   0.371  18.316  1.00  0.00           H  
+HETATM  837  H2  HOH A 279      18.511   1.074  19.255  1.00  0.00           H  
+HETATM  838  O   HOH A 280      16.838  33.485  23.198  1.00  0.00           O  
+HETATM  839  H1  HOH A 280      16.770  33.038  24.042  1.00  0.00           H  
+HETATM  840  H2  HOH A 280      17.775  33.612  23.066  1.00  0.00           H  
+HETATM  841  O   HOH A 281      44.653  15.947  48.499  1.00  0.00           O  
+HETATM  842  H1  HOH A 281      43.917  15.694  47.941  1.00  0.00           H  
+HETATM  843  H2  HOH A 281      44.955  16.778  48.137  1.00  0.00           H  
+HETATM  844  O   HOH A 282       7.923  37.987   9.095  1.00  0.00           O  
+HETATM  845  H1  HOH A 282       8.552  38.090   9.809  1.00  0.00           H  
+HETATM  846  H2  HOH A 282       7.427  38.804   9.091  1.00  0.00           H  
+HETATM  847  O   HOH A 283       8.880  26.008  25.241  1.00  0.00           O  
+HETATM  848  H1  HOH A 283       9.802  25.754  25.197  1.00  0.00           H  
+HETATM  849  H2  HOH A 283       8.467  25.325  25.766  1.00  0.00           H  
+HETATM  850  O   HOH A 284      42.802  36.005  10.941  1.00  0.00           O  
+HETATM  851  H1  HOH A 284      42.859  35.282  10.316  1.00  0.00           H  
+HETATM  852  H2  HOH A 284      43.044  36.779  10.436  1.00  0.00           H  
+HETATM  853  O   HOH A 285      26.675  11.161  24.738  1.00  0.00           O  
+HETATM  854  H1  HOH A 285      26.446  10.835  23.868  1.00  0.00           H  
+HETATM  855  H2  HOH A 285      26.403  12.077  24.732  1.00  0.00           H  
+HETATM  856  O   HOH A 286      39.857  27.830  43.979  1.00  0.00           O  
+HETATM  857  H1  HOH A 286      39.866  28.770  44.163  1.00  0.00           H  
+HETATM  858  H2  HOH A 286      39.871  27.415  44.839  1.00  0.00           H  
+HETATM  859  O   HOH A 287      23.107   4.344   0.966  1.00  0.00           O  
+HETATM  860  H1  HOH A 287      23.301   4.267   0.031  1.00  0.00           H  
+HETATM  861  H2  HOH A 287      22.250   4.765   1.000  1.00  0.00           H  
+HETATM  862  O   HOH A 288      23.338  29.767  20.894  1.00  0.00           O  
+HETATM  863  H1  HOH A 288      22.870  29.664  20.065  1.00  0.00           H  
+HETATM  864  H2  HOH A 288      23.403  28.881  21.246  1.00  0.00           H  
+HETATM  865  O   HOH A 289      15.541  36.576  15.661  1.00  0.00           O  
+HETATM  866  H1  HOH A 289      16.305  36.097  15.984  1.00  0.00           H  
+HETATM  867  H2  HOH A 289      14.875  35.905  15.527  1.00  0.00           H  
+HETATM  868  O   HOH A 290      42.254  28.010  22.939  1.00  0.00           O  
+HETATM  869  H1  HOH A 290      42.306  28.755  23.537  1.00  0.00           H  
+HETATM  870  H2  HOH A 290      41.938  27.288  23.479  1.00  0.00           H  
+HETATM  871  O   HOH A 291       5.107  32.066  36.400  1.00  0.00           O  
+HETATM  872  H1  HOH A 291       5.855  31.833  36.951  1.00  0.00           H  
+HETATM  873  H2  HOH A 291       5.426  32.779  35.849  1.00  0.00           H  
+HETATM  874  O   HOH A 292      20.963  48.896  12.843  1.00  0.00           O  
+HETATM  875  H1  HOH A 292      21.717  49.111  12.294  1.00  0.00           H  
+HETATM  876  H2  HOH A 292      20.727  48.005  12.592  1.00  0.00           H  
+HETATM  877  O   HOH A 293      27.815  41.307  15.592  1.00  0.00           O  
+HETATM  878  H1  HOH A 293      27.201  41.776  16.157  1.00  0.00           H  
+HETATM  879  H2  HOH A 293      27.864  40.429  15.964  1.00  0.00           H  
+HETATM  880  O   HOH A 294      14.876  29.051  20.106  1.00  0.00           O  
+HETATM  881  H1  HOH A 294      15.691  28.559  20.206  1.00  0.00           H  
+HETATM  882  H2  HOH A 294      14.245  28.410  19.784  1.00  0.00           H  
+HETATM  883  O   HOH A 295      24.779  16.551  40.490  1.00  0.00           O  
+HETATM  884  H1  HOH A 295      24.797  17.183  41.208  1.00  0.00           H  
+HETATM  885  H2  HOH A 295      24.315  16.999  39.785  1.00  0.00           H  
+HETATM  886  O   HOH A 296       0.003  18.378  44.475  1.00  0.00           O  
+HETATM  887  H1  HOH A 296       0.187  17.473  44.729  1.00  0.00           H  
+HETATM  888  H2  HOH A 296       0.838  18.713  44.153  1.00  0.00           H  
+HETATM  889  O   HOH A 297      41.377   5.565   5.476  1.00  0.00           O  
+HETATM  890  H1  HOH A 297      40.764   5.148   6.082  1.00  0.00           H  
+HETATM  891  H2  HOH A 297      42.239   5.397   5.852  1.00  0.00           H  
+HETATM  892  O   HOH A 298      46.676  27.229  12.482  1.00  0.00           O  
+HETATM  893  H1  HOH A 298      47.275  27.770  11.968  1.00  0.00           H  
+HETATM  894  H2  HOH A 298      46.621  26.405  12.001  1.00  0.00           H  
+HETATM  895  O   HOH A 299      22.453   6.482  20.946  1.00  0.00           O  
+HETATM  896  H1  HOH A 299      21.630   6.075  21.220  1.00  0.00           H  
+HETATM  897  H2  HOH A 299      23.112   6.111  21.530  1.00  0.00           H  
+HETATM  898  O   HOH A 300      47.543  29.422  31.288  1.00  0.00           O  
+HETATM  899  H1  HOH A 300      48.152  30.139  31.465  1.00  0.00           H  
+HETATM  900  H2  HOH A 300      47.965  28.649  31.658  1.00  0.00           H  
+HETATM  901  O   HOH A 301      46.131  44.163  34.654  1.00  0.00           O  
+HETATM  902  H1  HOH A 301      45.851  44.257  35.565  1.00  0.00           H  
+HETATM  903  H2  HOH A 301      46.638  44.952  34.475  1.00  0.00           H  
+HETATM  904  O   HOH A 302      31.240  14.669  36.268  1.00  0.00           O  
+HETATM  905  H1  HOH A 302      30.617  15.332  36.566  1.00  0.00           H  
+HETATM  906  H2  HOH A 302      31.219  13.996  36.945  1.00  0.00           H  
+HETATM  907  O   HOH A 303      17.337  43.568  44.546  1.00  0.00           O  
+HETATM  908  H1  HOH A 303      18.060  42.942  44.603  1.00  0.00           H  
+HETATM  909  H2  HOH A 303      17.046  43.682  45.449  1.00  0.00           H  
+HETATM  910  O   HOH A 304      48.897   2.300  47.328  1.00  0.00           O  
+HETATM  911  H1  HOH A 304      49.533   2.465  48.024  1.00  0.00           H  
+HETATM  912  H2  HOH A 304      49.415   1.946  46.607  1.00  0.00           H  
+HETATM  913  O   HOH A 305      30.520   9.930  12.039  1.00  0.00           O  
+HETATM  914  H1  HOH A 305      31.203   9.789  11.383  1.00  0.00           H  
+HETATM  915  H2  HOH A 305      29.846   9.286  11.829  1.00  0.00           H  
+HETATM  916  O   HOH A 306      22.699  42.527  44.985  1.00  0.00           O  
+HETATM  917  H1  HOH A 306      22.988  42.219  45.844  1.00  0.00           H  
+HETATM  918  H2  HOH A 306      22.431  41.736  44.522  1.00  0.00           H  
+HETATM  919  O   HOH A 307      48.081  32.348  35.129  1.00  0.00           O  
+HETATM  920  H1  HOH A 307      48.933  32.364  34.693  1.00  0.00           H  
+HETATM  921  H2  HOH A 307      48.016  31.470  35.500  1.00  0.00           H  
+HETATM  922  O   HOH A 308      28.611   1.440  27.509  1.00  0.00           O  
+HETATM  923  H1  HOH A 308      27.986   1.903  28.066  1.00  0.00           H  
+HETATM  924  H2  HOH A 308      28.571   0.532  27.803  1.00  0.00           H  
+HETATM  925  O   HOH A 309       7.546  45.010  37.108  1.00  0.00           O  
+HETATM  926  H1  HOH A 309       8.107  45.412  36.445  1.00  0.00           H  
+HETATM  927  H2  HOH A 309       7.467  44.097  36.838  1.00  0.00           H  
+HETATM  928  O   HOH A 310      19.541  32.042  32.548  1.00  0.00           O  
+HETATM  929  H1  HOH A 310      19.074  31.322  32.973  1.00  0.00           H  
+HETATM  930  H2  HOH A 310      19.128  32.833  32.890  1.00  0.00           H  
+HETATM  931  O   HOH A 311      39.619  31.836  24.409  1.00  0.00           O  
+HETATM  932  H1  HOH A 311      39.333  30.997  24.768  1.00  0.00           H  
+HETATM  933  H2  HOH A 311      39.120  32.490  24.895  1.00  0.00           H  
+HETATM  934  O   HOH A 312      38.255  11.232  33.445  1.00  0.00           O  
+HETATM  935  H1  HOH A 312      38.356  11.831  34.185  1.00  0.00           H  
+HETATM  936  H2  HOH A 312      38.732  11.649  32.730  1.00  0.00           H  
+HETATM  937  O   HOH A 313      10.471  27.401  48.183  1.00  0.00           O  
+HETATM  938  H1  HOH A 313      10.850  26.524  48.112  1.00  0.00           H  
+HETATM  939  H2  HOH A 313       9.535  27.271  48.045  1.00  0.00           H  
+HETATM  940  O   HOH A 314       7.668  41.618  41.125  1.00  0.00           O  
+HETATM  941  H1  HOH A 314       7.291  41.870  41.968  1.00  0.00           H  
+HETATM  942  H2  HOH A 314       7.838  40.681  41.206  1.00  0.00           H  
+HETATM  943  O   HOH A 315      42.701  25.751  36.547  1.00  0.00           O  
+HETATM  944  H1  HOH A 315      42.936  24.824  36.503  1.00  0.00           H  
+HETATM  945  H2  HOH A 315      41.826  25.760  36.932  1.00  0.00           H  
+HETATM  946  O   HOH A 316      39.267   2.564   8.046  1.00  0.00           O  
+HETATM  947  H1  HOH A 316      38.819   1.811   7.659  1.00  0.00           H  
+HETATM  948  H2  HOH A 316      39.026   3.301   7.489  1.00  0.00           H  
+HETATM  949  O   HOH A 317       5.389  22.208  32.072  1.00  0.00           O  
+HETATM  950  H1  HOH A 317       5.311  22.998  32.607  1.00  0.00           H  
+HETATM  951  H2  HOH A 317       5.177  21.492  32.668  1.00  0.00           H  
+HETATM  952  O   HOH A 318      36.651  16.083  36.303  1.00  0.00           O  
+HETATM  953  H1  HOH A 318      36.469  15.227  36.691  1.00  0.00           H  
+HETATM  954  H2  HOH A 318      36.976  16.612  37.029  1.00  0.00           H  
+HETATM  955  O   HOH A 319       7.897  33.772   1.751  1.00  0.00           O  
+HETATM  956  H1  HOH A 319       7.870  34.616   2.202  1.00  0.00           H  
+HETATM  957  H2  HOH A 319       7.074  33.347   1.982  1.00  0.00           H  
+HETATM  958  O   HOH A 320      36.946   9.379   7.835  1.00  0.00           O  
+HETATM  959  H1  HOH A 320      36.169   9.606   8.345  1.00  0.00           H  
+HETATM  960  H2  HOH A 320      36.799   8.476   7.559  1.00  0.00           H  
+HETATM  961  O   HOH A 321       2.986  46.459  24.133  1.00  0.00           O  
+HETATM  962  H1  HOH A 321       2.777  45.746  24.737  1.00  0.00           H  
+HETATM  963  H2  HOH A 321       3.838  46.779  24.422  1.00  0.00           H  
+HETATM  964  O   HOH A 322      39.305   7.930  48.041  1.00  0.00           O  
+HETATM  965  H1  HOH A 322      38.557   8.203  47.510  1.00  0.00           H  
+HETATM  966  H2  HOH A 322      39.083   7.050  48.338  1.00  0.00           H  
+HETATM  967  O   HOH A 323      42.354   7.751   4.170  1.00  0.00           O  
+HETATM  968  H1  HOH A 323      43.214   8.172   4.164  1.00  0.00           H  
+HETATM  969  H2  HOH A 323      42.354   7.190   3.397  1.00  0.00           H  
+HETATM  970  O   HOH A 324      26.287  43.225   6.433  1.00  0.00           O  
+HETATM  971  H1  HOH A 324      27.095  43.415   6.910  1.00  0.00           H  
+HETATM  972  H2  HOH A 324      26.560  42.665   5.708  1.00  0.00           H  
+HETATM  973  O   HOH A 325      15.328  47.074  31.602  1.00  0.00           O  
+HETATM  974  H1  HOH A 325      15.541  47.955  31.295  1.00  0.00           H  
+HETATM  975  H2  HOH A 325      15.630  46.495  30.905  1.00  0.00           H  
+HETATM  976  O   HOH A 326      24.931   2.659  47.471  1.00  0.00           O  
+HETATM  977  H1  HOH A 326      24.364   3.280  47.927  1.00  0.00           H  
+HETATM  978  H2  HOH A 326      24.340   1.977  47.157  1.00  0.00           H  
+HETATM  979  O   HOH A 327      10.336  15.342   3.498  1.00  0.00           O  
+HETATM  980  H1  HOH A 327      11.191  15.741   3.338  1.00  0.00           H  
+HETATM  981  H2  HOH A 327      10.245  14.681   2.814  1.00  0.00           H  
+HETATM  982  O   HOH A 328      11.882  45.498   6.294  1.00  0.00           O  
+HETATM  983  H1  HOH A 328      11.310  46.266   6.298  1.00  0.00           H  
+HETATM  984  H2  HOH A 328      11.702  45.059   7.123  1.00  0.00           H  
+HETATM  985  O   HOH A 329      29.713  10.436  42.632  1.00  0.00           O  
+HETATM  986  H1  HOH A 329      30.480  10.321  42.070  1.00  0.00           H  
+HETATM  987  H2  HOH A 329      29.208  11.131  42.212  1.00  0.00           H  
+HETATM  988  O   HOH A 330      27.176   9.045  22.066  1.00  0.00           O  
+HETATM  989  H1  HOH A 330      27.934   8.653  22.500  1.00  0.00           H  
+HETATM  990  H2  HOH A 330      27.545   9.547  21.342  1.00  0.00           H  
+HETATM  991  O   HOH A 331      25.076  28.528  16.864  1.00  0.00           O  
+HETATM  992  H1  HOH A 331      24.589  28.282  17.650  1.00  0.00           H  
+HETATM  993  H2  HOH A 331      24.445  29.006  16.328  1.00  0.00           H  
+HETATM  994  O   HOH A 332      22.907  31.426  46.201  1.00  0.00           O  
+HETATM  995  H1  HOH A 332      23.691  31.366  45.655  1.00  0.00           H  
+HETATM  996  H2  HOH A 332      23.146  32.032  46.901  1.00  0.00           H  
+HETATM  997  O   HOH A 333      35.961  46.003  29.228  1.00  0.00           O  
+HETATM  998  H1  HOH A 333      35.362  46.690  29.523  1.00  0.00           H  
+HETATM  999  H2  HOH A 333      36.118  45.470  30.004  1.00  0.00           H  
+HETATM 1000  O   HOH A 334      38.379   7.679   4.789  1.00  0.00           O  
+HETATM 1001  H1  HOH A 334      38.771   6.809   4.870  1.00  0.00           H  
+HETATM 1002  H2  HOH A 334      39.124   8.277   4.759  1.00  0.00           H  
+HETATM 1003  O   HOH A 335       8.890  35.182  23.922  1.00  0.00           O  
+HETATM 1004  H1  HOH A 335       8.913  35.691  23.112  1.00  0.00           H  
+HETATM 1005  H2  HOH A 335       8.900  34.271  23.635  1.00  0.00           H  
+HETATM 1006  O   HOH A 336      11.795   5.979  45.336  1.00  0.00           O  
+HETATM 1007  H1  HOH A 336      10.852   5.817  45.338  1.00  0.00           H  
+HETATM 1008  H2  HOH A 336      12.189   5.114  45.237  1.00  0.00           H  
+HETATM 1009  O   HOH A 337      35.623  28.253  10.213  1.00  0.00           O  
+HETATM 1010  H1  HOH A 337      36.228  27.527  10.053  1.00  0.00           H  
+HETATM 1011  H2  HOH A 337      35.913  28.630  11.041  1.00  0.00           H  
+HETATM 1012  O   HOH A 338      41.832  19.551  14.998  1.00  0.00           O  
+HETATM 1013  H1  HOH A 338      41.067  19.135  15.395  1.00  0.00           H  
+HETATM 1014  H2  HOH A 338      42.130  18.928  14.337  1.00  0.00           H  
+HETATM 1015  O   HOH A 339      45.521  18.542  42.449  1.00  0.00           O  
+HETATM 1016  H1  HOH A 339      45.232  19.116  41.739  1.00  0.00           H  
+HETATM 1017  H2  HOH A 339      46.454  18.726  42.543  1.00  0.00           H  
+HETATM 1018  O   HOH A 340      22.741  27.510  49.197  1.00  0.00           O  
+HETATM 1019  H1  HOH A 340      22.427  27.643  48.303  1.00  0.00           H  
+HETATM 1020  H2  HOH A 340      23.658  27.779  49.174  1.00  0.00           H  
+HETATM 1021  O   HOH A 341      20.249  43.463  45.461  1.00  0.00           O  
+HETATM 1022  H1  HOH A 341      20.704  44.025  44.833  1.00  0.00           H  
+HETATM 1023  H2  HOH A 341      20.368  42.577  45.122  1.00  0.00           H  
+HETATM 1024  O   HOH A 342      21.419  10.306  21.366  1.00  0.00           O  
+HETATM 1025  H1  HOH A 342      20.739  10.729  20.840  1.00  0.00           H  
+HETATM 1026  H2  HOH A 342      22.137  10.154  20.755  1.00  0.00           H  
+HETATM 1027  O   HOH A 343       2.402  15.944  30.409  1.00  0.00           O  
+HETATM 1028  H1  HOH A 343       1.648  16.316  30.866  1.00  0.00           H  
+HETATM 1029  H2  HOH A 343       2.825  16.692  29.991  1.00  0.00           H  
+HETATM 1030  O   HOH A 344      37.478  36.340  44.707  1.00  0.00           O  
+HETATM 1031  H1  HOH A 344      38.011  36.060  43.962  1.00  0.00           H  
+HETATM 1032  H2  HOH A 344      37.832  35.858  45.452  1.00  0.00           H  
+HETATM 1033  O   HOH A 345      35.994  31.792  34.554  1.00  0.00           O  
+HETATM 1034  H1  HOH A 345      35.800  31.226  33.807  1.00  0.00           H  
+HETATM 1035  H2  HOH A 345      35.460  31.443  35.266  1.00  0.00           H  
+HETATM 1036  O   HOH A 346      42.950  29.794  20.490  1.00  0.00           O  
+HETATM 1037  H1  HOH A 346      42.024  29.557  20.444  1.00  0.00           H  
+HETATM 1038  H2  HOH A 346      43.036  30.277  21.310  1.00  0.00           H  
+HETATM 1039  O   HOH A 347      44.292  36.026  25.722  1.00  0.00           O  
+HETATM 1040  H1  HOH A 347      44.261  35.997  26.678  1.00  0.00           H  
+HETATM 1041  H2  HOH A 347      43.482  35.603  25.441  1.00  0.00           H  
+HETATM 1042  O   HOH A 348      12.208  10.992   7.252  1.00  0.00           O  
+HETATM 1043  H1  HOH A 348      11.422  11.003   6.706  1.00  0.00           H  
+HETATM 1044  H2  HOH A 348      12.728  11.731   6.942  1.00  0.00           H  
+HETATM 1045  O   HOH A 349       3.273  38.819   4.165  1.00  0.00           O  
+HETATM 1046  H1  HOH A 349       4.078  38.415   4.490  1.00  0.00           H  
+HETATM 1047  H2  HOH A 349       2.904  38.175   3.564  1.00  0.00           H  
+HETATM 1048  O   HOH A 350      15.404  31.284   4.728  1.00  0.00           O  
+HETATM 1049  H1  HOH A 350      15.117  30.370   4.726  1.00  0.00           H  
+HETATM 1050  H2  HOH A 350      15.729  31.437   3.843  1.00  0.00           H  
+HETATM 1051  O   HOH A 351      46.521  46.144  40.751  1.00  0.00           O  
+HETATM 1052  H1  HOH A 351      47.311  46.524  41.136  1.00  0.00           H  
+HETATM 1053  H2  HOH A 351      45.801  46.629  41.149  1.00  0.00           H  
+HETATM 1054  O   HOH A 352      30.604  13.371  39.391  1.00  0.00           O  
+HETATM 1055  H1  HOH A 352      30.389  13.566  40.303  1.00  0.00           H  
+HETATM 1056  H2  HOH A 352      30.439  12.434  39.298  1.00  0.00           H  
+HETATM 1057  O   HOH A 353      31.239  28.586  45.468  1.00  0.00           O  
+HETATM 1058  H1  HOH A 353      30.348  28.410  45.769  1.00  0.00           H  
+HETATM 1059  H2  HOH A 353      31.413  29.485  45.741  1.00  0.00           H  
+HETATM 1060  O   HOH A 354      42.029  44.888  14.794  1.00  0.00           O  
+HETATM 1061  H1  HOH A 354      42.047  45.419  15.590  1.00  0.00           H  
+HETATM 1062  H2  HOH A 354      41.525  44.113  15.031  1.00  0.00           H  
+HETATM 1063  O   HOH A 355      27.127  40.644  45.232  1.00  0.00           O  
+HETATM 1064  H1  HOH A 355      26.422  40.188  45.693  1.00  0.00           H  
+HETATM 1065  H2  HOH A 355      26.961  40.471  44.307  1.00  0.00           H  
+HETATM 1066  O   HOH A 356      19.759  20.208  44.779  1.00  0.00           O  
+HETATM 1067  H1  HOH A 356      19.731  20.923  44.143  1.00  0.00           H  
+HETATM 1068  H2  HOH A 356      20.403  19.597  44.428  1.00  0.00           H  
+HETATM 1069  O   HOH A 357      14.098   7.092  18.711  1.00  0.00           O  
+HETATM 1070  H1  HOH A 357      13.617   7.837  18.350  1.00  0.00           H  
+HETATM 1071  H2  HOH A 357      14.857   6.995  18.139  1.00  0.00           H  
+HETATM 1072  O   HOH A 358       1.016  22.030   0.789  1.00  0.00           O  
+HETATM 1073  H1  HOH A 358       0.338  21.772   1.413  1.00  0.00           H  
+HETATM 1074  H2  HOH A 358       1.832  21.719   1.177  1.00  0.00           H  
+HETATM 1075  O   HOH A 359      16.962  16.946  41.876  1.00  0.00           O  
+HETATM 1076  H1  HOH A 359      16.812  17.346  42.732  1.00  0.00           H  
+HETATM 1077  H2  HOH A 359      16.349  17.389  41.292  1.00  0.00           H  
+HETATM 1078  O   HOH A 360      34.392   3.346  15.906  1.00  0.00           O  
+HETATM 1079  H1  HOH A 360      34.613   2.923  15.076  1.00  0.00           H  
+HETATM 1080  H2  HOH A 360      33.455   3.522  15.846  1.00  0.00           H  
+HETATM 1081  O   HOH A 361      29.713  22.219  28.174  1.00  0.00           O  
+HETATM 1082  H1  HOH A 361      29.819  22.368  29.113  1.00  0.00           H  
+HETATM 1083  H2  HOH A 361      30.591  22.005  27.863  1.00  0.00           H  
+HETATM 1084  O   HOH A 362      42.481  26.216  41.839  1.00  0.00           O  
+HETATM 1085  H1  HOH A 362      42.528  25.539  41.165  1.00  0.00           H  
+HETATM 1086  H2  HOH A 362      43.240  26.772  41.676  1.00  0.00           H  
+HETATM 1087  O   HOH A 363      16.391   1.161   7.720  1.00  0.00           O  
+HETATM 1088  H1  HOH A 363      15.724   1.314   8.389  1.00  0.00           H  
+HETATM 1089  H2  HOH A 363      16.939   0.465   8.079  1.00  0.00           H  
+HETATM 1090  O   HOH A 364      35.272  18.709  41.500  1.00  0.00           O  
+HETATM 1091  H1  HOH A 364      35.281  18.210  40.684  1.00  0.00           H  
+HETATM 1092  H2  HOH A 364      34.377  19.036  41.574  1.00  0.00           H  
+HETATM 1093  O   HOH A 365      11.281  40.011   4.937  1.00  0.00           O  
+HETATM 1094  H1  HOH A 365      10.423  39.736   4.614  1.00  0.00           H  
+HETATM 1095  H2  HOH A 365      11.628  40.577   4.250  1.00  0.00           H  
+HETATM 1096  O   HOH A 366      15.862   7.036  27.479  1.00  0.00           O  
+HETATM 1097  H1  HOH A 366      14.918   6.887  27.544  1.00  0.00           H  
+HETATM 1098  H2  HOH A 366      16.162   7.085  28.385  1.00  0.00           H  
+HETATM 1099  O   HOH A 367      21.156  20.898  41.708  1.00  0.00           O  
+HETATM 1100  H1  HOH A 367      21.508  20.296  41.052  1.00  0.00           H  
+HETATM 1101  H2  HOH A 367      20.400  20.443  42.072  1.00  0.00           H  
+HETATM 1102  O   HOH A 368       6.694  26.775  28.485  1.00  0.00           O  
+HETATM 1103  H1  HOH A 368       6.082  27.073  29.158  1.00  0.00           H  
+HETATM 1104  H2  HOH A 368       7.001  25.926  28.796  1.00  0.00           H  
+HETATM 1105  O   HOH A 369       8.511  12.050  33.311  1.00  0.00           O  
+HETATM 1106  H1  HOH A 369       8.534  12.478  32.455  1.00  0.00           H  
+HETATM 1107  H2  HOH A 369       9.255  11.450  33.301  1.00  0.00           H  
+HETATM 1108  O   HOH A 370      44.466  31.420  36.550  1.00  0.00           O  
+HETATM 1109  H1  HOH A 370      43.889  30.907  37.116  1.00  0.00           H  
+HETATM 1110  H2  HOH A 370      45.324  31.366  36.966  1.00  0.00           H  
+HETATM 1111  O   HOH A 371      32.242  43.774  17.655  1.00  0.00           O  
+HETATM 1112  H1  HOH A 371      32.602  44.493  17.135  1.00  0.00           H  
+HETATM 1113  H2  HOH A 371      31.994  44.176  18.485  1.00  0.00           H  
+HETATM 1114  O   HOH A 372       9.697   9.895  40.272  1.00  0.00           O  
+HETATM 1115  H1  HOH A 372      10.205  10.406  40.902  1.00  0.00           H  
+HETATM 1116  H2  HOH A 372       9.225   9.257  40.804  1.00  0.00           H  
+HETATM 1117  O   HOH A 373       3.047  40.160   6.152  1.00  0.00           O  
+HETATM 1118  H1  HOH A 373       2.366  39.717   6.658  1.00  0.00           H  
+HETATM 1119  H2  HOH A 373       3.864  39.924   6.588  1.00  0.00           H  
+HETATM 1120  O   HOH A 374      21.380  20.488  37.974  1.00  0.00           O  
+HETATM 1121  H1  HOH A 374      22.267  20.803  37.798  1.00  0.00           H  
+HETATM 1122  H2  HOH A 374      21.468  19.944  38.754  1.00  0.00           H  
+HETATM 1123  O   HOH A 375       5.568  19.556   6.381  1.00  0.00           O  
+HETATM 1124  H1  HOH A 375       5.392  19.131   5.541  1.00  0.00           H  
+HETATM 1125  H2  HOH A 375       4.864  19.259   6.954  1.00  0.00           H  
+HETATM 1126  O   HOH A 376      41.623   1.526  22.627  1.00  0.00           O  
+HETATM 1127  H1  HOH A 376      42.304   1.797  23.243  1.00  0.00           H  
+HETATM 1128  H2  HOH A 376      40.817   1.897  22.979  1.00  0.00           H  
+HETATM 1129  O   HOH A 377      47.604  10.840  41.987  1.00  0.00           O  
+HETATM 1130  H1  HOH A 377      47.962  10.232  41.340  1.00  0.00           H  
+HETATM 1131  H2  HOH A 377      46.656  10.764  41.891  1.00  0.00           H  
+HETATM 1132  O   HOH A 378      15.395  23.610  10.410  1.00  0.00           O  
+HETATM 1133  H1  HOH A 378      15.488  24.261   9.714  1.00  0.00           H  
+HETATM 1134  H2  HOH A 378      14.538  23.215  10.259  1.00  0.00           H  
+HETATM 1135  O   HOH A 379      26.709  10.386  48.674  1.00  0.00           O  
+HETATM 1136  H1  HOH A 379      25.822  10.643  48.422  1.00  0.00           H  
+HETATM 1137  H2  HOH A 379      26.614  10.021  49.552  1.00  0.00           H  
+HETATM 1138  O   HOH A 380      41.528  31.120  38.785  1.00  0.00           O  
+HETATM 1139  H1  HOH A 380      41.358  30.545  38.040  1.00  0.00           H  
+HETATM 1140  H2  HOH A 380      42.322  30.770  39.185  1.00  0.00           H  
+HETATM 1141  O   HOH A 381      34.781  14.154  47.936  1.00  0.00           O  
+HETATM 1142  H1  HOH A 381      35.675  14.493  47.895  1.00  0.00           H  
+HETATM 1143  H2  HOH A 381      34.397  14.578  48.701  1.00  0.00           H  
+HETATM 1144  O   HOH A 382      20.049   7.606  37.012  1.00  0.00           O  
+HETATM 1145  H1  HOH A 382      20.324   6.821  37.486  1.00  0.00           H  
+HETATM 1146  H2  HOH A 382      20.836   7.907  36.563  1.00  0.00           H  
+HETATM 1147  O   HOH A 383      39.898   5.803  22.446  1.00  0.00           O  
+HETATM 1148  H1  HOH A 383      39.939   5.138  21.759  1.00  0.00           H  
+HETATM 1149  H2  HOH A 383      40.032   6.632  21.989  1.00  0.00           H  
+HETATM 1150  O   HOH A 384      14.548   1.529  22.861  1.00  0.00           O  
+HETATM 1151  H1  HOH A 384      14.651   1.399  21.919  1.00  0.00           H  
+HETATM 1152  H2  HOH A 384      14.437   0.649  23.216  1.00  0.00           H  
+HETATM 1153  O   HOH A 385      32.834  27.195   6.141  1.00  0.00           O  
+HETATM 1154  H1  HOH A 385      32.026  27.244   6.652  1.00  0.00           H  
+HETATM 1155  H2  HOH A 385      32.542  27.100   5.236  1.00  0.00           H  
+HETATM 1156  O   HOH A 386      32.644  19.748  36.820  1.00  0.00           O  
+HETATM 1157  H1  HOH A 386      33.165  19.436  37.560  1.00  0.00           H  
+HETATM 1158  H2  HOH A 386      31.828  20.056  37.211  1.00  0.00           H  
+HETATM 1159  O   HOH A 387      45.633  27.292  35.369  1.00  0.00           O  
+HETATM 1160  H1  HOH A 387      46.415  27.271  35.921  1.00  0.00           H  
+HETATM 1161  H2  HOH A 387      45.023  27.861  35.835  1.00  0.00           H  
+HETATM 1162  O   HOH A 388      21.952  11.312  49.083  1.00  0.00           O  
+HETATM 1163  H1  HOH A 388      22.699  10.772  49.344  1.00  0.00           H  
+HETATM 1164  H2  HOH A 388      21.547  11.577  49.906  1.00  0.00           H  
+HETATM 1165  O   HOH A 389       7.951   8.438   6.246  1.00  0.00           O  
+HETATM 1166  H1  HOH A 389       8.426   9.064   6.793  1.00  0.00           H  
+HETATM 1167  H2  HOH A 389       7.028   8.631   6.404  1.00  0.00           H  
+HETATM 1168  O   HOH A 390       0.708  49.805   8.993  1.00  0.00           O  
+HETATM 1169  H1  HOH A 390       0.167  49.941   9.771  1.00  0.00           H  
+HETATM 1170  H2  HOH A 390       1.355  49.154   9.259  1.00  0.00           H  
+HETATM 1171  O   HOH A 391      43.692  17.357   6.955  1.00  0.00           O  
+HETATM 1172  H1  HOH A 391      43.360  16.785   7.647  1.00  0.00           H  
+HETATM 1173  H2  HOH A 391      43.359  18.225   7.178  1.00  0.00           H  
+HETATM 1174  O   HOH A 392       5.320   2.407  42.237  1.00  0.00           O  
+HETATM 1175  H1  HOH A 392       4.861   2.599  43.055  1.00  0.00           H  
+HETATM 1176  H2  HOH A 392       6.247   2.446  42.465  1.00  0.00           H  
+HETATM 1177  O   HOH A 393      34.082  11.187  12.480  1.00  0.00           O  
+HETATM 1178  H1  HOH A 393      33.747  11.783  13.150  1.00  0.00           H  
+HETATM 1179  H2  HOH A 393      33.892  10.313  12.817  1.00  0.00           H  
+HETATM 1180  O   HOH A 394      37.721   0.797  36.590  1.00  0.00           O  
+HETATM 1181  H1  HOH A 394      38.463   0.689  35.994  1.00  0.00           H  
+HETATM 1182  H2  HOH A 394      37.163   0.040  36.421  1.00  0.00           H  
+HETATM 1183  O   HOH A 395       4.154  43.336   3.063  1.00  0.00           O  
+HETATM 1184  H1  HOH A 395       4.059  42.673   2.379  1.00  0.00           H  
+HETATM 1185  H2  HOH A 395       3.577  44.047   2.792  1.00  0.00           H  
+HETATM 1186  O   HOH A 396      28.037  32.725  44.787  1.00  0.00           O  
+HETATM 1187  H1  HOH A 396      27.667  32.485  45.637  1.00  0.00           H  
+HETATM 1188  H2  HOH A 396      27.441  33.388  44.443  1.00  0.00           H  
+HETATM 1189  O   HOH A 397       4.134  33.571  41.198  1.00  0.00           O  
+HETATM 1190  H1  HOH A 397       3.951  33.884  42.084  1.00  0.00           H  
+HETATM 1191  H2  HOH A 397       3.273  33.432  40.808  1.00  0.00           H  
+HETATM 1192  O   HOH A 398       4.473  11.037   3.766  1.00  0.00           O  
+HETATM 1193  H1  HOH A 398       4.581  11.108   4.715  1.00  0.00           H  
+HETATM 1194  H2  HOH A 398       4.800  10.165   3.551  1.00  0.00           H  
+HETATM 1195  O   HOH A 399      26.641   9.590  14.746  1.00  0.00           O  
+HETATM 1196  H1  HOH A 399      26.826  10.246  15.418  1.00  0.00           H  
+HETATM 1197  H2  HOH A 399      25.811   9.198  15.013  1.00  0.00           H  
+HETATM 1198  O   HOH A 400      29.377   1.097  13.778  1.00  0.00           O  
+HETATM 1199  H1  HOH A 400      30.291   1.223  13.522  1.00  0.00           H  
+HETATM 1200  H2  HOH A 400      29.395   1.068  14.733  1.00  0.00           H  
+HETATM 1201  O   HOH A 401       0.865  28.865  21.101  1.00  0.00           O  
+HETATM 1202  H1  HOH A 401       1.157  28.618  20.223  1.00  0.00           H  
+HETATM 1203  H2  HOH A 401       0.008  28.452  21.196  1.00  0.00           H  
+HETATM 1204  O   HOH A 402      49.681  10.041   0.155  1.00  0.00           O  
+HETATM 1205  H1  HOH A 402      49.978  10.893   0.476  1.00  0.00           H  
+HETATM 1206  H2  HOH A 402      49.988   9.417   0.810  1.00  0.00           H  
+HETATM 1207  O   HOH A 403       7.167  18.402   7.399  1.00  0.00           O  
+HETATM 1208  H1  HOH A 403       7.746  17.874   6.848  1.00  0.00           H  
+HETATM 1209  H2  HOH A 403       6.713  17.767   7.950  1.00  0.00           H  
+HETATM 1210  O   HOH A 404      38.182  14.723  35.098  1.00  0.00           O  
+HETATM 1211  H1  HOH A 404      37.645  15.221  34.481  1.00  0.00           H  
+HETATM 1212  H2  HOH A 404      39.073  14.803  34.763  1.00  0.00           H  
+HETATM 1213  O   HOH A 405       6.049  23.764  30.633  1.00  0.00           O  
+HETATM 1214  H1  HOH A 405       6.459  23.545  29.796  1.00  0.00           H  
+HETATM 1215  H2  HOH A 405       5.389  24.419  30.414  1.00  0.00           H  
+HETATM 1216  O   HOH A 406      49.439  35.728  26.656  1.00  0.00           O  
+HETATM 1217  H1  HOH A 406      48.623  35.967  27.096  1.00  0.00           H  
+HETATM 1218  H2  HOH A 406      49.557  34.800  26.853  1.00  0.00           H  
+HETATM 1219  O   HOH A 407      30.139  19.937  22.581  1.00  0.00           O  
+HETATM 1220  H1  HOH A 407      31.009  19.967  22.980  1.00  0.00           H  
+HETATM 1221  H2  HOH A 407      29.878  20.853  22.501  1.00  0.00           H  
+HETATM 1222  O   HOH A 408      34.622   1.037  45.961  1.00  0.00           O  
+HETATM 1223  H1  HOH A 408      34.118   1.451  45.260  1.00  0.00           H  
+HETATM 1224  H2  HOH A 408      35.452   1.510  45.973  1.00  0.00           H  
+HETATM 1225  O   HOH A 409      22.426   2.852  26.734  1.00  0.00           O  
+HETATM 1226  H1  HOH A 409      21.907   3.011  25.945  1.00  0.00           H  
+HETATM 1227  H2  HOH A 409      23.321   3.069  26.481  1.00  0.00           H  
+HETATM 1228  O   HOH A 410      48.907   1.615   6.596  1.00  0.00           O  
+HETATM 1229  H1  HOH A 410      47.988   1.858   6.481  1.00  0.00           H  
+HETATM 1230  H2  HOH A 410      49.144   1.174   5.782  1.00  0.00           H  
+HETATM 1231  O   HOH A 411      28.491   6.421  21.953  1.00  0.00           O  
+HETATM 1232  H1  HOH A 411      29.126   6.954  21.475  1.00  0.00           H  
+HETATM 1233  H2  HOH A 411      28.969   6.103  22.717  1.00  0.00           H  
+HETATM 1234  O   HOH A 412      37.650  29.237  24.398  1.00  0.00           O  
+HETATM 1235  H1  HOH A 412      37.392  29.751  23.633  1.00  0.00           H  
+HETATM 1236  H2  HOH A 412      36.966  29.404  25.043  1.00  0.00           H  
+HETATM 1237  O   HOH A 413      21.676  24.183   9.455  1.00  0.00           O  
+HETATM 1238  H1  HOH A 413      21.985  25.042   9.165  1.00  0.00           H  
+HETATM 1239  H2  HOH A 413      21.901  23.591   8.739  1.00  0.00           H  
+HETATM 1240  O   HOH A 414       9.909  41.396  14.845  1.00  0.00           O  
+HETATM 1241  H1  HOH A 414       9.393  41.283  14.046  1.00  0.00           H  
+HETATM 1242  H2  HOH A 414       9.945  42.341  14.977  1.00  0.00           H  
+HETATM 1243  O   HOH A 415      25.375  33.094  45.314  1.00  0.00           O  
+HETATM 1244  H1  HOH A 415      24.943  33.004  44.465  1.00  0.00           H  
+HETATM 1245  H2  HOH A 415      25.427  34.036  45.461  1.00  0.00           H  
+HETATM 1246  O   HOH A 416      36.467  12.408  47.503  1.00  0.00           O  
+HETATM 1247  H1  HOH A 416      36.119  11.605  47.890  1.00  0.00           H  
+HETATM 1248  H2  HOH A 416      36.328  12.303  46.563  1.00  0.00           H  
+HETATM 1249  O   HOH A 417       2.777  20.956  34.398  1.00  0.00           O  
+HETATM 1250  H1  HOH A 417       3.309  21.630  33.976  1.00  0.00           H  
+HETATM 1251  H2  HOH A 417       2.347  21.405  35.123  1.00  0.00           H  
+HETATM 1252  O   HOH A 418      18.044  11.418   8.355  1.00  0.00           O  
+HETATM 1253  H1  HOH A 418      17.738  11.419   7.447  1.00  0.00           H  
+HETATM 1254  H2  HOH A 418      18.895  10.985   8.322  1.00  0.00           H  
+HETATM 1255  O   HOH A 419      23.820   7.700  12.839  1.00  0.00           O  
+HETATM 1256  H1  HOH A 419      22.939   7.416  13.083  1.00  0.00           H  
+HETATM 1257  H2  HOH A 419      24.195   8.048  13.646  1.00  0.00           H  
+HETATM 1258  O   HOH A 420      32.094  44.104  46.364  1.00  0.00           O  
+HETATM 1259  H1  HOH A 420      32.304  44.599  47.156  1.00  0.00           H  
+HETATM 1260  H2  HOH A 420      31.207  43.781  46.508  1.00  0.00           H  
+HETATM 1261  O   HOH A 421      37.792   7.072   0.865  1.00  0.00           O  
+HETATM 1262  H1  HOH A 421      38.616   7.200   0.394  1.00  0.00           H  
+HETATM 1263  H2  HOH A 421      37.442   6.252   0.521  1.00  0.00           H  
+HETATM 1264  O   HOH A 422      26.776  38.527  38.523  1.00  0.00           O  
+HETATM 1265  H1  HOH A 422      26.216  39.082  37.979  1.00  0.00           H  
+HETATM 1266  H2  HOH A 422      27.648  38.620  38.145  1.00  0.00           H  
+HETATM 1267  O   HOH A 423       7.105   1.238  38.971  1.00  0.00           O  
+HETATM 1268  H1  HOH A 423       6.443   1.893  38.752  1.00  0.00           H  
+HETATM 1269  H2  HOH A 423       6.873   0.474  38.446  1.00  0.00           H  
+HETATM 1270  O   HOH A 424      42.793  17.860  40.315  1.00  0.00           O  
+HETATM 1271  H1  HOH A 424      43.312  18.382  40.927  1.00  0.00           H  
+HETATM 1272  H2  HOH A 424      41.909  17.872  40.678  1.00  0.00           H  
+HETATM 1273  O   HOH A 425      37.140   7.710  40.839  1.00  0.00           O  
+HETATM 1274  H1  HOH A 425      37.799   8.345  40.559  1.00  0.00           H  
+HETATM 1275  H2  HOH A 425      37.347   7.536  41.756  1.00  0.00           H  
+HETATM 1276  O   HOH A 426       1.389  11.119  46.678  1.00  0.00           O  
+HETATM 1277  H1  HOH A 426       2.216  11.528  46.421  1.00  0.00           H  
+HETATM 1278  H2  HOH A 426       1.154  10.565  45.936  1.00  0.00           H  
+HETATM 1279  O   HOH A 427       2.955  26.475  11.324  1.00  0.00           O  
+HETATM 1280  H1  HOH A 427       3.275  26.080  10.512  1.00  0.00           H  
+HETATM 1281  H2  HOH A 427       3.586  26.205  11.989  1.00  0.00           H  
+HETATM 1282  O   HOH A 428      46.081  42.777   6.507  1.00  0.00           O  
+HETATM 1283  H1  HOH A 428      45.489  42.708   5.758  1.00  0.00           H  
+HETATM 1284  H2  HOH A 428      45.562  43.202   7.187  1.00  0.00           H  
+HETATM 1285  O   HOH A 429      25.597  21.744   2.830  1.00  0.00           O  
+HETATM 1286  H1  HOH A 429      25.313  21.463   3.700  1.00  0.00           H  
+HETATM 1287  H2  HOH A 429      26.466  22.117   2.968  1.00  0.00           H  
+HETATM 1288  O   HOH A 430      23.734  13.642  37.415  1.00  0.00           O  
+HETATM 1289  H1  HOH A 430      23.873  13.599  38.361  1.00  0.00           H  
+HETATM 1290  H2  HOH A 430      24.604  13.788  37.049  1.00  0.00           H  
+HETATM 1291  O   HOH A 431       9.066  32.045   4.261  1.00  0.00           O  
+HETATM 1292  H1  HOH A 431       8.734  32.765   4.797  1.00  0.00           H  
+HETATM 1293  H2  HOH A 431       8.535  32.069   3.467  1.00  0.00           H  
+HETATM 1294  O   HOH A 432      37.143   5.609  23.264  1.00  0.00           O  
+HETATM 1295  H1  HOH A 432      37.213   5.201  22.401  1.00  0.00           H  
+HETATM 1296  H2  HOH A 432      37.067   4.876  23.872  1.00  0.00           H  
+HETATM 1297  O   HOH A 433      33.589  34.991  21.106  1.00  0.00           O  
+HETATM 1298  H1  HOH A 433      33.084  34.827  21.902  1.00  0.00           H  
+HETATM 1299  H2  HOH A 433      34.253  34.304  21.095  1.00  0.00           H  
+HETATM 1300  O   HOH A 434       6.524  48.156  13.237  1.00  0.00           O  
+HETATM 1301  H1  HOH A 434       6.347  48.989  12.800  1.00  0.00           H  
+HETATM 1302  H2  HOH A 434       7.284  48.329  13.790  1.00  0.00           H  
+HETATM 1303  O   HOH A 435      48.983  34.572  42.208  1.00  0.00           O  
+HETATM 1304  H1  HOH A 435      48.106  34.455  41.841  1.00  0.00           H  
+HETATM 1305  H2  HOH A 435      48.939  34.166  43.072  1.00  0.00           H  
+HETATM 1306  O   HOH A 436      39.666  25.951  42.669  1.00  0.00           O  
+HETATM 1307  H1  HOH A 436      38.840  26.401  42.491  1.00  0.00           H  
+HETATM 1308  H2  HOH A 436      40.208  26.128  41.902  1.00  0.00           H  
+HETATM 1309  O   HOH A 437       6.177  34.201  48.799  1.00  0.00           O  
+HETATM 1310  H1  HOH A 437       5.582  34.593  48.160  1.00  0.00           H  
+HETATM 1311  H2  HOH A 437       7.016  34.630  48.643  1.00  0.00           H  
+HETATM 1312  O   HOH A 438      30.861  26.831  19.978  1.00  0.00           O  
+HETATM 1313  H1  HOH A 438      31.187  26.154  19.385  1.00  0.00           H  
+HETATM 1314  H2  HOH A 438      29.912  26.813  19.867  1.00  0.00           H  
+HETATM 1315  O   HOH A 439      43.541  22.772  33.716  1.00  0.00           O  
+HETATM 1316  H1  HOH A 439      42.778  23.341  33.822  1.00  0.00           H  
+HETATM 1317  H2  HOH A 439      43.334  21.992  34.227  1.00  0.00           H  
+HETATM 1318  O   HOH A 440      33.318  15.176  42.636  1.00  0.00           O  
+HETATM 1319  H1  HOH A 440      34.072  14.595  42.537  1.00  0.00           H  
+HETATM 1320  H2  HOH A 440      32.869  15.135  41.794  1.00  0.00           H  
+HETATM 1321  O   HOH A 441      10.458  48.320   2.173  1.00  0.00           O  
+HETATM 1322  H1  HOH A 441       9.650  47.808   2.144  1.00  0.00           H  
+HETATM 1323  H2  HOH A 441      10.252  49.065   2.735  1.00  0.00           H  
+HETATM 1324  O   HOH A 442      10.861  38.472  14.912  1.00  0.00           O  
+HETATM 1325  H1  HOH A 442      11.506  38.336  14.218  1.00  0.00           H  
+HETATM 1326  H2  HOH A 442      10.111  37.939  14.654  1.00  0.00           H  
+HETATM 1327  O   HOH A 443       5.232  31.138  48.330  1.00  0.00           O  
+HETATM 1328  H1  HOH A 443       5.559  31.028  47.437  1.00  0.00           H  
+HETATM 1329  H2  HOH A 443       5.846  30.649  48.875  1.00  0.00           H  
+HETATM 1330  O   HOH A 444      19.833  42.686  38.232  1.00  0.00           O  
+HETATM 1331  H1  HOH A 444      19.703  43.430  38.820  1.00  0.00           H  
+HETATM 1332  H2  HOH A 444      19.334  41.974  38.630  1.00  0.00           H  
+HETATM 1333  O   HOH A 445      15.179  41.690  46.677  1.00  0.00           O  
+HETATM 1334  H1  HOH A 445      15.342  42.307  45.963  1.00  0.00           H  
+HETATM 1335  H2  HOH A 445      14.576  41.047  46.308  1.00  0.00           H  
+HETATM 1336  O   HOH A 446      40.714  25.294  30.915  1.00  0.00           O  
+HETATM 1337  H1  HOH A 446      41.370  24.855  30.373  1.00  0.00           H  
+HETATM 1338  H2  HOH A 446      40.902  26.226  30.815  1.00  0.00           H  
+HETATM 1339  O   HOH A 447      18.569  25.722  26.988  1.00  0.00           O  
+HETATM 1340  H1  HOH A 447      19.158  24.969  27.034  1.00  0.00           H  
+HETATM 1341  H2  HOH A 447      18.452  25.881  26.053  1.00  0.00           H  
+HETATM 1342  O   HOH A 448      43.175  14.613  16.264  1.00  0.00           O  
+HETATM 1343  H1  HOH A 448      43.431  15.394  16.755  1.00  0.00           H  
+HETATM 1344  H2  HOH A 448      43.630  14.692  15.428  1.00  0.00           H  
+HETATM 1345  O   HOH A 449      45.570  14.573  11.790  1.00  0.00           O  
+HETATM 1346  H1  HOH A 449      44.998  15.257  11.444  1.00  0.00           H  
+HETATM 1347  H2  HOH A 449      45.121  13.755  11.585  1.00  0.00           H  
+HETATM 1348  O   HOH A 450      24.943   3.463  28.892  1.00  0.00           O  
+HETATM 1349  H1  HOH A 450      24.906   2.557  29.198  1.00  0.00           H  
+HETATM 1350  H2  HOH A 450      25.442   3.925  29.563  1.00  0.00           H  
+HETATM 1351  O   HOH A 451      45.393  24.068  44.295  1.00  0.00           O  
+HETATM 1352  H1  HOH A 451      45.123  23.319  43.762  1.00  0.00           H  
+HETATM 1353  H2  HOH A 451      45.572  24.762  43.664  1.00  0.00           H  
+HETATM 1354  O   HOH A 452      42.067  47.174  12.223  1.00  0.00           O  
+HETATM 1355  H1  HOH A 452      42.611  46.535  11.761  1.00  0.00           H  
+HETATM 1356  H2  HOH A 452      42.620  47.949  12.302  1.00  0.00           H  
+HETATM 1357  O   HOH A 453      28.110  13.583  21.096  1.00  0.00           O  
+HETATM 1358  H1  HOH A 453      28.029  12.979  20.358  1.00  0.00           H  
+HETATM 1359  H2  HOH A 453      28.856  13.256  21.595  1.00  0.00           H  
+HETATM 1360  O   HOH A 454       3.600  15.127  47.181  1.00  0.00           O  
+HETATM 1361  H1  HOH A 454       3.440  14.648  47.995  1.00  0.00           H  
+HETATM 1362  H2  HOH A 454       4.416  15.600  47.335  1.00  0.00           H  
+HETATM 1363  O   HOH A 455       7.303  47.726  16.231  1.00  0.00           O  
+HETATM 1364  H1  HOH A 455       6.400  48.013  16.098  1.00  0.00           H  
+HETATM 1365  H2  HOH A 455       7.739  48.475  16.633  1.00  0.00           H  
+HETATM 1366  O   HOH A 456      20.535  48.278  45.797  1.00  0.00           O  
+HETATM 1367  H1  HOH A 456      20.203  49.176  45.821  1.00  0.00           H  
+HETATM 1368  H2  HOH A 456      20.490  48.028  44.876  1.00  0.00           H  
+HETATM 1369  O   HOH A 457      11.327  46.165  10.474  1.00  0.00           O  
+HETATM 1370  H1  HOH A 457      11.611  46.023  11.377  1.00  0.00           H  
+HETATM 1371  H2  HOH A 457      11.991  46.741  10.100  1.00  0.00           H  
+HETATM 1372  O   HOH A 458       8.074  40.274  19.515  1.00  0.00           O  
+HETATM 1373  H1  HOH A 458       7.608  39.440  19.447  1.00  0.00           H  
+HETATM 1374  H2  HOH A 458       8.116  40.452  20.453  1.00  0.00           H  
+HETATM 1375  O   HOH A 459      20.592  26.488  30.111  1.00  0.00           O  
+HETATM 1376  H1  HOH A 459      20.195  27.329  30.338  1.00  0.00           H  
+HETATM 1377  H2  HOH A 459      19.955  26.066  29.538  1.00  0.00           H  
+HETATM 1378  O   HOH A 460       7.357  10.997  34.868  1.00  0.00           O  
+HETATM 1379  H1  HOH A 460       6.524  11.319  35.211  1.00  0.00           H  
+HETATM 1380  H2  HOH A 460       7.480  10.149  35.290  1.00  0.00           H  
+HETATM 1381  O   HOH A 461      24.196  37.331   2.275  1.00  0.00           O  
+HETATM 1382  H1  HOH A 461      24.287  36.415   2.540  1.00  0.00           H  
+HETATM 1383  H2  HOH A 461      24.734  37.409   1.489  1.00  0.00           H  
+HETATM 1384  O   HOH A 462      12.198  32.956  21.617  1.00  0.00           O  
+HETATM 1385  H1  HOH A 462      12.545  32.077  21.468  1.00  0.00           H  
+HETATM 1386  H2  HOH A 462      11.956  33.271  20.748  1.00  0.00           H  
+HETATM 1387  O   HOH A 463       6.819  11.167  39.327  1.00  0.00           O  
+HETATM 1388  H1  HOH A 463       6.195  11.892  39.292  1.00  0.00           H  
+HETATM 1389  H2  HOH A 463       6.402  10.515  39.887  1.00  0.00           H  
+HETATM 1390  O   HOH A 464       1.800  36.337   2.966  1.00  0.00           O  
+HETATM 1391  H1  HOH A 464       0.867  36.143   2.869  1.00  0.00           H  
+HETATM 1392  H2  HOH A 464       2.191  36.060   2.139  1.00  0.00           H  
+HETATM 1393  O   HOH A 465      40.353   2.300  37.792  1.00  0.00           O  
+HETATM 1394  H1  HOH A 465      39.799   3.078  37.860  1.00  0.00           H  
+HETATM 1395  H2  HOH A 465      40.826   2.267  38.622  1.00  0.00           H  
+HETATM 1396  O   HOH A 466      10.399  46.720  37.359  1.00  0.00           O  
+HETATM 1397  H1  HOH A 466      10.648  47.066  38.217  1.00  0.00           H  
+HETATM 1398  H2  HOH A 466      11.207  46.730  36.851  1.00  0.00           H  
+HETATM 1399  O   HOH A 467      17.384  19.886  49.152  1.00  0.00           O  
+HETATM 1400  H1  HOH A 467      16.689  19.344  48.778  1.00  0.00           H  
+HETATM 1401  H2  HOH A 467      17.571  19.487  50.000  1.00  0.00           H  
+HETATM 1402  O   HOH A 468      16.739  47.936  49.202  1.00  0.00           O  
+HETATM 1403  H1  HOH A 468      16.293  48.750  49.437  1.00  0.00           H  
+HETATM 1404  H2  HOH A 468      16.054  47.270  49.226  1.00  0.00           H  
+HETATM 1405  O   HOH A 469      18.046  13.611   6.777  1.00  0.00           O  
+HETATM 1406  H1  HOH A 469      18.211  14.135   5.992  1.00  0.00           H  
+HETATM 1407  H2  HOH A 469      17.635  14.218   7.390  1.00  0.00           H  
+HETATM 1408  O   HOH A 470      34.896  42.873  24.352  1.00  0.00           O  
+HETATM 1409  H1  HOH A 470      35.281  42.080  24.725  1.00  0.00           H  
+HETATM 1410  H2  HOH A 470      34.518  43.333  25.099  1.00  0.00           H  
+HETATM 1411  O   HOH A 471      34.529  47.055  40.110  1.00  0.00           O  
+HETATM 1412  H1  HOH A 471      34.559  46.363  40.772  1.00  0.00           H  
+HETATM 1413  H2  HOH A 471      33.714  47.522  40.286  1.00  0.00           H  
+HETATM 1414  O   HOH A 472      48.296  44.341  13.000  1.00  0.00           O  
+HETATM 1415  H1  HOH A 472      48.074  44.017  12.126  1.00  0.00           H  
+HETATM 1416  H2  HOH A 472      48.568  45.246  12.860  1.00  0.00           H  
+HETATM 1417  O   HOH A 473      42.828  37.819  12.516  1.00  0.00           O  
+HETATM 1418  H1  HOH A 473      42.698  38.568  13.098  1.00  0.00           H  
+HETATM 1419  H2  HOH A 473      42.218  37.157  12.836  1.00  0.00           H  
+HETATM 1420  O   HOH A 474      26.864  15.352  38.715  1.00  0.00           O  
+HETATM 1421  H1  HOH A 474      26.539  14.512  39.039  1.00  0.00           H  
+HETATM 1422  H2  HOH A 474      26.401  15.487  37.890  1.00  0.00           H  
+HETATM 1423  O   HOH A 475      35.284  36.306  49.313  1.00  0.00           O  
+HETATM 1424  H1  HOH A 475      35.238  37.025  48.683  1.00  0.00           H  
+HETATM 1425  H2  HOH A 475      35.896  36.608  49.981  1.00  0.00           H  
+HETATM 1426  O   HOH A 476       3.377  13.450  30.180  1.00  0.00           O  
+HETATM 1427  H1  HOH A 476       2.601  13.560  29.630  1.00  0.00           H  
+HETATM 1428  H2  HOH A 476       4.102  13.759  29.640  1.00  0.00           H  
+HETATM 1429  O   HOH A 477      39.947  15.283  17.128  1.00  0.00           O  
+HETATM 1430  H1  HOH A 477      39.555  14.501  16.740  1.00  0.00           H  
+HETATM 1431  H2  HOH A 477      39.234  15.919  17.163  1.00  0.00           H  
+HETATM 1432  O   HOH A 478      38.030  11.041  18.215  1.00  0.00           O  
+HETATM 1433  H1  HOH A 478      38.094  11.767  17.594  1.00  0.00           H  
+HETATM 1434  H2  HOH A 478      38.604  10.366  17.858  1.00  0.00           H  
+HETATM 1435  O   HOH A 479      36.495  47.555  15.670  1.00  0.00           O  
+HETATM 1436  H1  HOH A 479      36.560  47.554  14.715  1.00  0.00           H  
+HETATM 1437  H2  HOH A 479      37.117  46.888  15.955  1.00  0.00           H  
+HETATM 1438  O   HOH A 480      12.083  20.199  16.643  1.00  0.00           O  
+HETATM 1439  H1  HOH A 480      11.576  19.391  16.734  1.00  0.00           H  
+HETATM 1440  H2  HOH A 480      12.957  19.972  16.955  1.00  0.00           H  
+HETATM 1441  O   HOH A 481      17.977  37.766  37.247  1.00  0.00           O  
+HETATM 1442  H1  HOH A 481      17.134  37.366  37.460  1.00  0.00           H  
+HETATM 1443  H2  HOH A 481      17.773  38.422  36.584  1.00  0.00           H  
+HETATM 1444  O   HOH A 482      28.319  48.616  31.439  1.00  0.00           O  
+HETATM 1445  H1  HOH A 482      29.092  49.174  31.350  1.00  0.00           H  
+HETATM 1446  H2  HOH A 482      28.583  47.935  32.055  1.00  0.00           H  
+HETATM 1447  O   HOH A 483      36.826  16.481   7.807  1.00  0.00           O  
+HETATM 1448  H1  HOH A 483      37.411  16.667   8.542  1.00  0.00           H  
+HETATM 1449  H2  HOH A 483      35.973  16.807   8.089  1.00  0.00           H  
+HETATM 1450  O   HOH A 484       4.694   5.743  33.621  1.00  0.00           O  
+HETATM 1451  H1  HOH A 484       3.990   6.033  33.040  1.00  0.00           H  
+HETATM 1452  H2  HOH A 484       4.937   6.525  34.114  1.00  0.00           H  
+HETATM 1453  O   HOH A 485      46.778  15.439  31.782  1.00  0.00           O  
+HETATM 1454  H1  HOH A 485      47.699  15.384  31.527  1.00  0.00           H  
+HETATM 1455  H2  HOH A 485      46.671  16.330  32.110  1.00  0.00           H  
+HETATM 1456  O   HOH A 486      48.080  32.670  25.129  1.00  0.00           O  
+HETATM 1457  H1  HOH A 486      47.698  32.290  25.921  1.00  0.00           H  
+HETATM 1458  H2  HOH A 486      48.659  33.360  25.448  1.00  0.00           H  
+HETATM 1459  O   HOH A 487      25.928  38.356  35.138  1.00  0.00           O  
+HETATM 1460  H1  HOH A 487      25.343  37.720  35.550  1.00  0.00           H  
+HETATM 1461  H2  HOH A 487      26.765  37.902  35.063  1.00  0.00           H  
+HETATM 1462  O   HOH A 488      14.267   4.109  10.382  1.00  0.00           O  
+HETATM 1463  H1  HOH A 488      13.877   4.087  11.256  1.00  0.00           H  
+HETATM 1464  H2  HOH A 488      15.142   3.743  10.499  1.00  0.00           H  
+HETATM 1465  O   HOH A 489      48.095  32.187  48.677  1.00  0.00           O  
+HETATM 1466  H1  HOH A 489      48.087  33.137  48.555  1.00  0.00           H  
+HETATM 1467  H2  HOH A 489      47.456  32.027  49.368  1.00  0.00           H  
+HETATM 1468  O   HOH A 490      44.464  28.578  31.333  1.00  0.00           O  
+HETATM 1469  H1  HOH A 490      45.387  28.777  31.177  1.00  0.00           H  
+HETATM 1470  H2  HOH A 490      44.335  28.740  32.265  1.00  0.00           H  
+HETATM 1471  O   HOH A 491      40.751  24.429  48.375  1.00  0.00           O  
+HETATM 1472  H1  HOH A 491      41.117  24.988  47.690  1.00  0.00           H  
+HETATM 1473  H2  HOH A 491      41.316  23.659  48.388  1.00  0.00           H  
+HETATM 1474  O   HOH A 492      18.874  18.615  10.465  1.00  0.00           O  
+HETATM 1475  H1  HOH A 492      18.780  19.540  10.691  1.00  0.00           H  
+HETATM 1476  H2  HOH A 492      19.652  18.579   9.912  1.00  0.00           H  
+HETATM 1477  O   HOH A 493      15.185  26.412   8.602  1.00  0.00           O  
+HETATM 1478  H1  HOH A 493      15.647  25.751   8.085  1.00  0.00           H  
+HETATM 1479  H2  HOH A 493      14.289  26.087   8.666  1.00  0.00           H  
+HETATM 1480  O   HOH A 494       5.260   4.821  29.279  1.00  0.00           O  
+HETATM 1481  H1  HOH A 494       4.570   4.188  29.083  1.00  0.00           H  
+HETATM 1482  H2  HOH A 494       4.814   5.529  29.740  1.00  0.00           H  
+HETATM 1483  O   HOH A 495      35.061  36.965  32.492  1.00  0.00           O  
+HETATM 1484  H1  HOH A 495      34.111  36.976  32.377  1.00  0.00           H  
+HETATM 1485  H2  HOH A 495      35.405  37.377  31.702  1.00  0.00           H  
+HETATM 1486  O   HOH A 496      41.508  20.141  44.880  1.00  0.00           O  
+HETATM 1487  H1  HOH A 496      40.984  20.922  45.060  1.00  0.00           H  
+HETATM 1488  H2  HOH A 496      40.869  19.473  44.635  1.00  0.00           H  
+HETATM 1489  O   HOH A 497      42.463  29.320  29.895  1.00  0.00           O  
+HETATM 1490  H1  HOH A 497      41.952  29.553  30.670  1.00  0.00           H  
+HETATM 1491  H2  HOH A 497      43.246  29.866  29.949  1.00  0.00           H  
+HETATM 1492  O   HOH A 498      17.473  42.760   4.730  1.00  0.00           O  
+HETATM 1493  H1  HOH A 498      17.936  42.588   5.550  1.00  0.00           H  
+HETATM 1494  H2  HOH A 498      17.589  41.964   4.215  1.00  0.00           H  
+HETATM 1495  O   HOH A 499      11.106  27.378  17.855  1.00  0.00           O  
+HETATM 1496  H1  HOH A 499      10.893  26.652  18.441  1.00  0.00           H  
+HETATM 1497  H2  HOH A 499      12.040  27.281  17.680  1.00  0.00           H  
+HETATM 1498  O   HOH A 500      44.361  14.106  20.734  1.00  0.00           O  
+HETATM 1499  H1  HOH A 500      44.760  13.767  21.535  1.00  0.00           H  
+HETATM 1500  H2  HOH A 500      44.643  15.018  20.690  1.00  0.00           H  
+HETATM 1501  O   HOH A 501      27.426  10.055  38.622  1.00  0.00           O  
+HETATM 1502  H1  HOH A 501      28.069   9.627  39.188  1.00  0.00           H  
+HETATM 1503  H2  HOH A 501      27.192  10.857  39.085  1.00  0.00           H  
+HETATM 1504  O   HOH A 502      47.519  34.346  39.568  1.00  0.00           O  
+HETATM 1505  H1  HOH A 502      47.788  33.460  39.324  1.00  0.00           H  
+HETATM 1506  H2  HOH A 502      48.315  34.869  39.493  1.00  0.00           H  
+HETATM 1507  O   HOH A 503      30.931  18.586  39.356  1.00  0.00           O  
+HETATM 1508  H1  HOH A 503      30.783  17.755  39.808  1.00  0.00           H  
+HETATM 1509  H2  HOH A 503      31.777  18.890  39.680  1.00  0.00           H  
+HETATM 1510  O   HOH A 504      23.878  25.866  19.617  1.00  0.00           O  
+HETATM 1511  H1  HOH A 504      23.196  25.212  19.461  1.00  0.00           H  
+HETATM 1512  H2  HOH A 504      24.163  26.131  18.745  1.00  0.00           H  
+HETATM 1513  O   HOH A 505      39.871  38.648  26.547  1.00  0.00           O  
+HETATM 1514  H1  HOH A 505      39.882  38.421  27.477  1.00  0.00           H  
+HETATM 1515  H2  HOH A 505      39.371  37.947  26.134  1.00  0.00           H  
+HETATM 1516  O   HOH A 506       2.525  22.786  11.397  1.00  0.00           O  
+HETATM 1517  H1  HOH A 506       1.801  22.159  11.390  1.00  0.00           H  
+HETATM 1518  H2  HOH A 506       3.023  22.571  12.183  1.00  0.00           H  
+HETATM 1519  O   HOH A 507      26.265   0.495  11.192  1.00  0.00           O  
+HETATM 1520  H1  HOH A 507      27.089   0.859  10.869  1.00  0.00           H  
+HETATM 1521  H2  HOH A 507      26.099   0.960  12.010  1.00  0.00           H  
+HETATM 1522  O   HOH A 508      29.412  10.031  27.915  1.00  0.00           O  
+HETATM 1523  H1  HOH A 508      29.870   9.396  28.466  1.00  0.00           H  
+HETATM 1524  H2  HOH A 508      29.296  10.797  28.473  1.00  0.00           H  
+HETATM 1525  O   HOH A 509      27.565  36.541  49.230  1.00  0.00           O  
+HETATM 1526  H1  HOH A 509      26.842  36.445  48.610  1.00  0.00           H  
+HETATM 1527  H2  HOH A 509      28.019  37.334  48.952  1.00  0.00           H  
+HETATM 1528  O   HOH A 510      15.032  23.020  16.730  1.00  0.00           O  
+HETATM 1529  H1  HOH A 510      15.150  22.883  15.790  1.00  0.00           H  
+HETATM 1530  H2  HOH A 510      15.906  22.916  17.101  1.00  0.00           H  
+HETATM 1531  O   HOH A 511      25.643  19.306  49.519  1.00  0.00           O  
+HETATM 1532  H1  HOH A 511      24.760  19.588  49.280  1.00  0.00           H  
+HETATM 1533  H2  HOH A 511      26.161  20.109  49.521  1.00  0.00           H  
+HETATM 1534  O   HOH A 512      46.632  48.940  43.952  1.00  0.00           O  
+HETATM 1535  H1  HOH A 512      47.483  49.024  44.382  1.00  0.00           H  
+HETATM 1536  H2  HOH A 512      46.037  48.667  44.647  1.00  0.00           H  
+HETATM 1537  O   HOH A 513      47.703   6.880   5.152  1.00  0.00           O  
+HETATM 1538  H1  HOH A 513      47.861   7.671   4.637  1.00  0.00           H  
+HETATM 1539  H2  HOH A 513      47.455   7.200   6.017  1.00  0.00           H  
+HETATM 1540  O   HOH A 514      12.649  30.012   6.208  1.00  0.00           O  
+HETATM 1541  H1  HOH A 514      12.399  30.259   5.317  1.00  0.00           H  
+HETATM 1542  H2  HOH A 514      13.313  29.335   6.093  1.00  0.00           H  
+HETATM 1543  O   HOH A 515      49.481   8.202  37.122  1.00  0.00           O  
+HETATM 1544  H1  HOH A 515      48.690   8.234  37.659  1.00  0.00           H  
+HETATM 1545  H2  HOH A 515      49.386   7.409  36.598  1.00  0.00           H  
+HETATM 1546  O   HOH A 516      16.386  22.189  25.509  1.00  0.00           O  
+HETATM 1547  H1  HOH A 516      15.892  22.099  24.694  1.00  0.00           H  
+HETATM 1548  H2  HOH A 516      16.968  22.932  25.359  1.00  0.00           H  
+HETATM 1549  O   HOH A 517       1.631  25.599   7.151  1.00  0.00           O  
+HETATM 1550  H1  HOH A 517       1.952  26.081   7.913  1.00  0.00           H  
+HETATM 1551  H2  HOH A 517       0.705  25.829   7.092  1.00  0.00           H  
+HETATM 1552  O   HOH A 518      36.235   2.868  49.140  1.00  0.00           O  
+HETATM 1553  H1  HOH A 518      36.476   2.506  48.287  1.00  0.00           H  
+HETATM 1554  H2  HOH A 518      36.705   2.328  49.773  1.00  0.00           H  
+HETATM 1555  O   HOH A 519      23.796  49.303  47.160  1.00  0.00           O  
+HETATM 1556  H1  HOH A 519      23.141  49.053  46.509  1.00  0.00           H  
+HETATM 1557  H2  HOH A 519      24.467  48.626  47.101  1.00  0.00           H  
+HETATM 1558  O   HOH A 520      27.031  24.532  37.815  1.00  0.00           O  
+HETATM 1559  H1  HOH A 520      27.707  23.914  38.093  1.00  0.00           H  
+HETATM 1560  H2  HOH A 520      26.842  25.052  38.594  1.00  0.00           H  
+HETATM 1561  O   HOH A 521      48.751   8.880  26.574  1.00  0.00           O  
+HETATM 1562  H1  HOH A 521      48.200   8.331  27.132  1.00  0.00           H  
+HETATM 1563  H2  HOH A 521      49.641   8.724  26.885  1.00  0.00           H  
+HETATM 1564  O   HOH A 522      19.578   8.146  48.942  1.00  0.00           O  
+HETATM 1565  H1  HOH A 522      18.764   7.856  48.529  1.00  0.00           H  
+HETATM 1566  H2  HOH A 522      19.597   7.694  49.783  1.00  0.00           H  
+HETATM 1567  O   HOH A 523       7.232  26.060  32.592  1.00  0.00           O  
+HETATM 1568  H1  HOH A 523       6.740  26.815  32.269  1.00  0.00           H  
+HETATM 1569  H2  HOH A 523       8.023  26.041  32.057  1.00  0.00           H  
+HETATM 1570  O   HOH A 524      17.209  30.207  35.001  1.00  0.00           O  
+HETATM 1571  H1  HOH A 524      16.965  29.575  34.324  1.00  0.00           H  
+HETATM 1572  H2  HOH A 524      16.845  31.037  34.700  1.00  0.00           H  
+HETATM 1573  O   HOH A 525      15.520  19.130  32.296  1.00  0.00           O  
+HETATM 1574  H1  HOH A 525      15.270  18.214  32.418  1.00  0.00           H  
+HETATM 1575  H2  HOH A 525      14.712  19.567  32.029  1.00  0.00           H  
+HETATM 1576  O   HOH A 526      46.572   8.042  10.289  1.00  0.00           O  
+HETATM 1577  H1  HOH A 526      45.926   7.594  10.835  1.00  0.00           H  
+HETATM 1578  H2  HOH A 526      47.400   7.928  10.751  1.00  0.00           H  
+HETATM 1579  O   HOH A 527      14.418  37.884  23.735  1.00  0.00           O  
+HETATM 1580  H1  HOH A 527      15.196  37.785  23.186  1.00  0.00           H  
+HETATM 1581  H2  HOH A 527      13.787  37.264  23.373  1.00  0.00           H  
+HETATM 1582  O   HOH A 528      34.289  28.455  35.266  1.00  0.00           O  
+HETATM 1583  H1  HOH A 528      33.676  28.671  34.563  1.00  0.00           H  
+HETATM 1584  H2  HOH A 528      34.887  29.200  35.302  1.00  0.00           H  
+HETATM 1585  O   HOH A 529      46.310  43.810  25.371  1.00  0.00           O  
+HETATM 1586  H1  HOH A 529      46.307  42.997  25.876  1.00  0.00           H  
+HETATM 1587  H2  HOH A 529      46.826  44.419  25.896  1.00  0.00           H  
+HETATM 1588  O   HOH A 530      38.007  24.927  25.992  1.00  0.00           O  
+HETATM 1589  H1  HOH A 530      37.875  24.330  26.729  1.00  0.00           H  
+HETATM 1590  H2  HOH A 530      38.402  24.386  25.311  1.00  0.00           H  
+HETATM 1591  O   HOH A 531      21.815   2.746  10.328  1.00  0.00           O  
+HETATM 1592  H1  HOH A 531      22.183   3.594  10.081  1.00  0.00           H  
+HETATM 1593  H2  HOH A 531      22.387   2.104   9.912  1.00  0.00           H  
+HETATM 1594  O   HOH A 532       8.470  11.543  19.150  1.00  0.00           O  
+HETATM 1595  H1  HOH A 532       8.066  12.211  18.596  1.00  0.00           H  
+HETATM 1596  H2  HOH A 532       8.630  11.984  19.982  1.00  0.00           H  
+HETATM 1597  O   HOH A 533      27.525  48.703  13.406  1.00  0.00           O  
+HETATM 1598  H1  HOH A 533      27.694  48.021  12.755  1.00  0.00           H  
+HETATM 1599  H2  HOH A 533      26.728  49.134  13.102  1.00  0.00           H  
+HETATM 1600  O   HOH A 534      19.304  47.863  36.253  1.00  0.00           O  
+HETATM 1601  H1  HOH A 534      18.814  48.182  37.011  1.00  0.00           H  
+HETATM 1602  H2  HOH A 534      19.778  47.099  36.576  1.00  0.00           H  
+HETATM 1603  O   HOH A 535      33.396  17.973  14.741  1.00  0.00           O  
+HETATM 1604  H1  HOH A 535      32.909  17.425  15.357  1.00  0.00           H  
+HETATM 1605  H2  HOH A 535      34.286  17.994  15.089  1.00  0.00           H  
+HETATM 1606  O   HOH A 536      35.374  11.470  24.509  1.00  0.00           O  
+HETATM 1607  H1  HOH A 536      35.444  12.162  23.851  1.00  0.00           H  
+HETATM 1608  H2  HOH A 536      35.902  10.753  24.162  1.00  0.00           H  
+HETATM 1609  O   HOH A 537      27.407   5.500  25.103  1.00  0.00           O  
+HETATM 1610  H1  HOH A 537      27.254   4.830  25.770  1.00  0.00           H  
+HETATM 1611  H2  HOH A 537      26.721   5.356  24.454  1.00  0.00           H  
+HETATM 1612  O   HOH A 538       5.351  10.300  37.036  1.00  0.00           O  
+HETATM 1613  H1  HOH A 538       5.417   9.587  36.399  1.00  0.00           H  
+HETATM 1614  H2  HOH A 538       6.249  10.451  37.324  1.00  0.00           H  
+HETATM 1615  O   HOH A 539      11.580  23.912  15.061  1.00  0.00           O  
+HETATM 1616  H1  HOH A 539      12.501  23.686  14.930  1.00  0.00           H  
+HETATM 1617  H2  HOH A 539      11.145  23.626  14.260  1.00  0.00           H  
+HETATM 1618  O   HOH A 540      41.960  45.600  26.996  1.00  0.00           O  
+HETATM 1619  H1  HOH A 540      42.001  45.011  27.750  1.00  0.00           H  
+HETATM 1620  H2  HOH A 540      42.410  46.392  27.284  1.00  0.00           H  
+HETATM 1621  O   HOH A 541      36.762  23.907   4.884  1.00  0.00           O  
+HETATM 1622  H1  HOH A 541      37.088  24.706   4.469  1.00  0.00           H  
+HETATM 1623  H2  HOH A 541      36.984  23.209   4.270  1.00  0.00           H  
+HETATM 1624  O   HOH A 542      40.034  26.210  19.078  1.00  0.00           O  
+HETATM 1625  H1  HOH A 542      39.693  26.652  19.856  1.00  0.00           H  
+HETATM 1626  H2  HOH A 542      39.769  25.298  19.184  1.00  0.00           H  
+HETATM 1627  O   HOH A 543       1.577  13.191   3.938  1.00  0.00           O  
+HETATM 1628  H1  HOH A 543       1.678  12.615   4.696  1.00  0.00           H  
+HETATM 1629  H2  HOH A 543       2.219  12.873   3.306  1.00  0.00           H  
+HETATM 1630  O   HOH A 544      20.060  34.350  40.852  1.00  0.00           O  
+HETATM 1631  H1  HOH A 544      20.837  34.324  40.294  1.00  0.00           H  
+HETATM 1632  H2  HOH A 544      19.984  33.465  41.203  1.00  0.00           H  
+HETATM 1633  O   HOH A 545      34.452  35.570  46.826  1.00  0.00           O  
+HETATM 1634  H1  HOH A 545      35.164  35.305  46.243  1.00  0.00           H  
+HETATM 1635  H2  HOH A 545      34.317  36.497  46.637  1.00  0.00           H  
+HETATM 1636  O   HOH A 546      30.617  16.672   6.401  1.00  0.00           O  
+HETATM 1637  H1  HOH A 546      31.413  16.396   6.857  1.00  0.00           H  
+HETATM 1638  H2  HOH A 546      29.909  16.481   7.014  1.00  0.00           H  
+HETATM 1639  O   HOH A 547      21.890  18.131  41.175  1.00  0.00           O  
+HETATM 1640  H1  HOH A 547      22.698  18.462  40.783  1.00  0.00           H  
+HETATM 1641  H2  HOH A 547      21.828  17.226  40.875  1.00  0.00           H  
+HETATM 1642  O   HOH A 548      43.505  20.626  23.140  1.00  0.00           O  
+HETATM 1643  H1  HOH A 548      44.065  20.411  23.886  1.00  0.00           H  
+HETATM 1644  H2  HOH A 548      42.752  21.071  23.524  1.00  0.00           H  
+HETATM 1645  O   HOH A 549      14.248  13.060  36.450  1.00  0.00           O  
+HETATM 1646  H1  HOH A 549      13.312  13.159  36.271  1.00  0.00           H  
+HETATM 1647  H2  HOH A 549      14.396  13.563  37.248  1.00  0.00           H  
+HETATM 1648  O   HOH A 550      24.863  26.470  36.096  1.00  0.00           O  
+HETATM 1649  H1  HOH A 550      25.017  26.683  35.175  1.00  0.00           H  
+HETATM 1650  H2  HOH A 550      25.012  27.290  36.562  1.00  0.00           H  
+HETATM 1651  O   HOH A 551       2.088   0.360  40.052  1.00  0.00           O  
+HETATM 1652  H1  HOH A 551       2.295   1.293  40.118  1.00  0.00           H  
+HETATM 1653  H2  HOH A 551       1.285   0.254  40.558  1.00  0.00           H  
+HETATM 1654  O   HOH A 552      35.031  47.576   2.077  1.00  0.00           O  
+HETATM 1655  H1  HOH A 552      35.049  48.282   2.723  1.00  0.00           H  
+HETATM 1656  H2  HOH A 552      34.725  47.991   1.273  1.00  0.00           H  
+HETATM 1657  O   HOH A 553      34.797   8.018  41.883  1.00  0.00           O  
+HETATM 1658  H1  HOH A 553      34.981   7.137  42.210  1.00  0.00           H  
+HETATM 1659  H2  HOH A 553      35.339   8.593  42.419  1.00  0.00           H  
+HETATM 1660  O   HOH A 554      13.556  49.406  46.503  1.00  0.00           O  
+HETATM 1661  H1  HOH A 554      13.739  49.990  47.239  1.00  0.00           H  
+HETATM 1662  H2  HOH A 554      13.436  48.546  46.900  1.00  0.00           H  
+HETATM 1663  O   HOH A 555      31.734  27.608  17.331  1.00  0.00           O  
+HETATM 1664  H1  HOH A 555      31.145  28.231  17.758  1.00  0.00           H  
+HETATM 1665  H2  HOH A 555      32.495  27.561  17.906  1.00  0.00           H  
+HETATM 1666  O   HOH A 556      36.703   8.971   0.580  1.00  0.00           O  
+HETATM 1667  H1  HOH A 556      36.997   9.111   1.480  1.00  0.00           H  
+HETATM 1668  H2  HOH A 556      36.010   9.615   0.450  1.00  0.00           H  
+HETATM 1669  O   HOH A 557      16.016   2.974  35.133  1.00  0.00           O  
+HETATM 1670  H1  HOH A 557      15.156   2.555  35.175  1.00  0.00           H  
+HETATM 1671  H2  HOH A 557      16.336   2.958  36.033  1.00  0.00           H  
+HETATM 1672  O   HOH A 558       5.451  47.956  47.185  1.00  0.00           O  
+HETATM 1673  H1  HOH A 558       6.083  48.525  47.624  1.00  0.00           H  
+HETATM 1674  H2  HOH A 558       5.771  47.070  47.344  1.00  0.00           H  
+HETATM 1675  O   HOH A 559      46.884  21.142  45.143  1.00  0.00           O  
+HETATM 1676  H1  HOH A 559      46.210  21.338  45.794  1.00  0.00           H  
+HETATM 1677  H2  HOH A 559      47.087  20.218  45.276  1.00  0.00           H  
+HETATM 1678  O   HOH A 560      16.303   3.797  28.424  1.00  0.00           O  
+HETATM 1679  H1  HOH A 560      16.250   2.872  28.182  1.00  0.00           H  
+HETATM 1680  H2  HOH A 560      15.478   4.173  28.124  1.00  0.00           H  
+HETATM 1681  O   HOH A 561      47.817  44.437  31.582  1.00  0.00           O  
+HETATM 1682  H1  HOH A 561      47.378  44.774  30.801  1.00  0.00           H  
+HETATM 1683  H2  HOH A 561      47.473  44.966  32.299  1.00  0.00           H  
+HETATM 1684  O   HOH A 562      22.572  28.955  36.144  1.00  0.00           O  
+HETATM 1685  H1  HOH A 562      22.134  28.373  35.523  1.00  0.00           H  
+HETATM 1686  H2  HOH A 562      22.725  29.760  35.654  1.00  0.00           H  
+HETATM 1687  O   HOH A 563      21.559  40.084  12.898  1.00  0.00           O  
+HETATM 1688  H1  HOH A 563      20.654  40.355  13.054  1.00  0.00           H  
+HETATM 1689  H2  HOH A 563      21.542  39.665  12.040  1.00  0.00           H  
+HETATM 1690  O   HOH A 564       1.442   6.421  36.640  1.00  0.00           O  
+HETATM 1691  H1  HOH A 564       0.888   6.807  37.319  1.00  0.00           H  
+HETATM 1692  H2  HOH A 564       2.298   6.323  37.054  1.00  0.00           H  
+HETATM 1693  O   HOH A 565      35.721   8.418  25.135  1.00  0.00           O  
+HETATM 1694  H1  HOH A 565      35.698   8.317  26.087  1.00  0.00           H  
+HETATM 1695  H2  HOH A 565      35.756   7.524  24.798  1.00  0.00           H  
+HETATM 1696  O   HOH A 566      14.775  25.584  28.840  1.00  0.00           O  
+HETATM 1697  H1  HOH A 566      14.141  24.869  28.783  1.00  0.00           H  
+HETATM 1698  H2  HOH A 566      14.285  26.313  29.216  1.00  0.00           H  
+HETATM 1699  O   HOH A 567       0.967  28.846   5.906  1.00  0.00           O  
+HETATM 1700  H1  HOH A 567       1.828  29.211   6.108  1.00  0.00           H  
+HETATM 1701  H2  HOH A 567       0.948  28.005   6.360  1.00  0.00           H  
+HETATM 1702  O   HOH A 568      36.652  32.042  10.649  1.00  0.00           O  
+HETATM 1703  H1  HOH A 568      35.720  31.904  10.478  1.00  0.00           H  
+HETATM 1704  H2  HOH A 568      36.949  32.597   9.931  1.00  0.00           H  
+HETATM 1705  O   HOH A 569      25.158  34.750   7.813  1.00  0.00           O  
+HETATM 1706  H1  HOH A 569      25.548  34.074   7.257  1.00  0.00           H  
+HETATM 1707  H2  HOH A 569      25.878  35.057   8.361  1.00  0.00           H  
+HETATM 1708  O   HOH A 570      45.900  24.540  26.324  1.00  0.00           O  
+HETATM 1709  H1  HOH A 570      45.513  25.170  25.717  1.00  0.00           H  
+HETATM 1710  H2  HOH A 570      45.965  25.011  27.153  1.00  0.00           H  
+HETATM 1711  O   HOH A 571      27.136  27.348  41.027  1.00  0.00           O  
+HETATM 1712  H1  HOH A 571      26.541  27.997  40.653  1.00  0.00           H  
+HETATM 1713  H2  HOH A 571      26.809  27.202  41.913  1.00  0.00           H  
+HETATM 1714  O   HOH A 572      16.972  40.789  10.157  1.00  0.00           O  
+HETATM 1715  H1  HOH A 572      16.293  40.441  10.734  1.00  0.00           H  
+HETATM 1716  H2  HOH A 572      17.162  41.659  10.504  1.00  0.00           H  
+HETATM 1717  O   HOH A 573      46.297   9.399   3.927  1.00  0.00           O  
+HETATM 1718  H1  HOH A 573      47.030   9.302   3.319  1.00  0.00           H  
+HETATM 1719  H2  HOH A 573      45.546   9.036   3.459  1.00  0.00           H  
+HETATM 1720  O   HOH A 574      46.810  45.333   5.642  1.00  0.00           O  
+HETATM 1721  H1  HOH A 574      46.274  45.785   4.989  1.00  0.00           H  
+HETATM 1722  H2  HOH A 574      47.676  45.726   5.557  1.00  0.00           H  
+HETATM 1723  O   HOH A 575      40.580  21.623  49.733  1.00  0.00           O  
+HETATM 1724  H1  HOH A 575      41.304  20.997  49.763  1.00  0.00           H  
+HETATM 1725  H2  HOH A 575      40.374  21.710  48.804  1.00  0.00           H  
+HETATM 1726  O   HOH A 576       3.164  41.633  34.046  1.00  0.00           O  
+HETATM 1727  H1  HOH A 576       3.412  41.630  34.970  1.00  0.00           H  
+HETATM 1728  H2  HOH A 576       2.221  41.482  34.049  1.00  0.00           H  
+HETATM 1729  O   HOH A 577       3.741  19.140  12.322  1.00  0.00           O  
+HETATM 1730  H1  HOH A 577       4.389  19.455  12.952  1.00  0.00           H  
+HETATM 1731  H2  HOH A 577       2.909  19.490  12.636  1.00  0.00           H  
+HETATM 1732  O   HOH A 578      11.989  29.710   9.587  1.00  0.00           O  
+HETATM 1733  H1  HOH A 578      11.358  30.409   9.759  1.00  0.00           H  
+HETATM 1734  H2  HOH A 578      12.815  30.164   9.428  1.00  0.00           H  
+HETATM 1735  O   HOH A 579      24.668  34.509  48.140  1.00  0.00           O  
+HETATM 1736  H1  HOH A 579      24.035  34.333  48.836  1.00  0.00           H  
+HETATM 1737  H2  HOH A 579      24.611  33.749  47.564  1.00  0.00           H  
+HETATM 1738  O   HOH A 580       7.031  30.296  16.668  1.00  0.00           O  
+HETATM 1739  H1  HOH A 580       7.333  29.799  15.908  1.00  0.00           H  
+HETATM 1740  H2  HOH A 580       7.831  30.605  17.089  1.00  0.00           H  
+HETATM 1741  O   HOH A 581      12.359  33.362  14.684  1.00  0.00           O  
+HETATM 1742  H1  HOH A 581      12.047  32.473  14.513  1.00  0.00           H  
+HETATM 1743  H2  HOH A 581      12.970  33.268  15.412  1.00  0.00           H  
+HETATM 1744  O   HOH A 582      24.650  30.969   1.545  1.00  0.00           O  
+HETATM 1745  H1  HOH A 582      24.028  31.225   0.863  1.00  0.00           H  
+HETATM 1746  H2  HOH A 582      25.509  31.089   1.146  1.00  0.00           H  
+HETATM 1747  O   HOH A 583      48.998  23.278  41.274  1.00  0.00           O  
+HETATM 1748  H1  HOH A 583      48.224  23.380  41.829  1.00  0.00           H  
+HETATM 1749  H2  HOH A 583      49.663  23.828  41.684  1.00  0.00           H  
+HETATM 1750  O   HOH A 584      21.691  48.310  35.897  1.00  0.00           O  
+HETATM 1751  H1  HOH A 584      22.280  48.257  35.144  1.00  0.00           H  
+HETATM 1752  H2  HOH A 584      22.214  48.721  36.583  1.00  0.00           H  
+HETATM 1753  O   HOH A 585      47.757  34.982  32.079  1.00  0.00           O  
+HETATM 1754  H1  HOH A 585      47.245  35.733  32.379  1.00  0.00           H  
+HETATM 1755  H2  HOH A 585      48.129  34.608  32.876  1.00  0.00           H  
+HETATM 1756  O   HOH A 586      38.038  28.442  45.787  1.00  0.00           O  
+HETATM 1757  H1  HOH A 586      37.173  28.778  45.552  1.00  0.00           H  
+HETATM 1758  H2  HOH A 586      38.247  28.872  46.614  1.00  0.00           H  
+HETATM 1759  O   HOH A 587      42.034  30.090  42.151  1.00  0.00           O  
+HETATM 1760  H1  HOH A 587      41.577  30.523  41.429  1.00  0.00           H  
+HETATM 1761  H2  HOH A 587      42.648  29.494  41.725  1.00  0.00           H  
+HETATM 1762  O   HOH A 588      36.897  49.551  25.156  1.00  0.00           O  
+HETATM 1763  H1  HOH A 588      37.275  48.755  24.783  1.00  0.00           H  
+HETATM 1764  H2  HOH A 588      36.146  49.248  25.663  1.00  0.00           H  
+HETATM 1765  O   HOH A 589      25.119  31.781  10.256  1.00  0.00           O  
+HETATM 1766  H1  HOH A 589      24.989  31.059   9.642  1.00  0.00           H  
+HETATM 1767  H2  HOH A 589      24.627  32.509   9.880  1.00  0.00           H  
+HETATM 1768  O   HOH A 590      35.809  37.642  12.356  1.00  0.00           O  
+HETATM 1769  H1  HOH A 590      36.612  37.540  11.845  1.00  0.00           H  
+HETATM 1770  H2  HOH A 590      35.539  36.749  12.564  1.00  0.00           H  
+HETATM 1771  O   HOH A 591      12.792  33.509  47.210  1.00  0.00           O  
+HETATM 1772  H1  HOH A 591      12.871  32.707  46.693  1.00  0.00           H  
+HETATM 1773  H2  HOH A 591      12.106  34.010  46.774  1.00  0.00           H  
+HETATM 1774  O   HOH A 592       5.851   8.304  25.495  1.00  0.00           O  
+HETATM 1775  H1  HOH A 592       5.554   9.212  25.440  1.00  0.00           H  
+HETATM 1776  H2  HOH A 592       6.376   8.269  26.292  1.00  0.00           H  
+HETATM 1777  O   HOH A 593      10.312   7.806   2.696  1.00  0.00           O  
+HETATM 1778  H1  HOH A 593      11.213   7.842   3.018  1.00  0.00           H  
+HETATM 1779  H2  HOH A 593       9.776   8.032   3.453  1.00  0.00           H  
+HETATM 1780  O   HOH A 594      12.807  29.489   0.901  1.00  0.00           O  
+HETATM 1781  H1  HOH A 594      12.407  28.741   1.345  1.00  0.00           H  
+HETATM 1782  H2  HOH A 594      12.942  29.193   0.002  1.00  0.00           H  
+HETATM 1783  O   HOH A 595      27.200  26.638   0.882  1.00  0.00           O  
+HETATM 1784  H1  HOH A 595      27.848  26.438   1.557  1.00  0.00           H  
+HETATM 1785  H2  HOH A 595      26.473  27.040   1.355  1.00  0.00           H  
+HETATM 1786  O   HOH A 596       0.992  37.080  24.041  1.00  0.00           O  
+HETATM 1787  H1  HOH A 596       1.741  37.457  23.579  1.00  0.00           H  
+HETATM 1788  H2  HOH A 596       1.026  37.467  24.913  1.00  0.00           H  
+HETATM 1789  O   HOH A 597      28.681  19.887  45.630  1.00  0.00           O  
+HETATM 1790  H1  HOH A 597      28.162  20.366  46.276  1.00  0.00           H  
+HETATM 1791  H2  HOH A 597      29.548  19.812  46.025  1.00  0.00           H  
+HETATM 1792  O   HOH A 598      32.451  16.543  38.102  1.00  0.00           O  
+HETATM 1793  H1  HOH A 598      32.696  17.033  37.316  1.00  0.00           H  
+HETATM 1794  H2  HOH A 598      33.215  16.003  38.297  1.00  0.00           H  
+HETATM 1795  O   HOH A 599      12.722  43.206  16.027  1.00  0.00           O  
+HETATM 1796  H1  HOH A 599      12.063  43.747  15.591  1.00  0.00           H  
+HETATM 1797  H2  HOH A 599      12.651  43.438  16.951  1.00  0.00           H  
+HETATM 1798  O   HOH A 600      10.804  35.616  30.683  1.00  0.00           O  
+HETATM 1799  H1  HOH A 600      11.219  35.033  30.047  1.00  0.00           H  
+HETATM 1800  H2  HOH A 600      11.350  35.551  31.464  1.00  0.00           H  
+HETATM 1801  O   HOH A 601      36.916  49.360  42.457  1.00  0.00           O  
+HETATM 1802  H1  HOH A 601      36.001  49.639  42.479  1.00  0.00           H  
+HETATM 1803  H2  HOH A 601      37.348  49.993  41.886  1.00  0.00           H  
+HETATM 1804  O   HOH A 602      23.183  16.215  27.870  1.00  0.00           O  
+HETATM 1805  H1  HOH A 602      23.386  15.678  27.103  1.00  0.00           H  
+HETATM 1806  H2  HOH A 602      22.644  15.652  28.422  1.00  0.00           H  
+HETATM 1807  O   HOH A 603       2.814  20.604   8.166  1.00  0.00           O  
+HETATM 1808  H1  HOH A 603       2.289  19.986   8.674  1.00  0.00           H  
+HETATM 1809  H2  HOH A 603       3.714  20.438   8.439  1.00  0.00           H  
+HETATM 1810  O   HOH A 604      40.104  39.329   9.287  1.00  0.00           O  
+HETATM 1811  H1  HOH A 604      40.989  39.010   9.467  1.00  0.00           H  
+HETATM 1812  H2  HOH A 604      39.726  38.674   8.703  1.00  0.00           H  
+HETATM 1813  O   HOH A 605      33.341  34.234  42.445  1.00  0.00           O  
+HETATM 1814  H1  HOH A 605      32.650  34.497  41.837  1.00  0.00           H  
+HETATM 1815  H2  HOH A 605      33.644  35.052  42.835  1.00  0.00           H  
+HETATM 1816  O   HOH A 606       5.110  46.521  40.467  1.00  0.00           O  
+HETATM 1817  H1  HOH A 606       6.001  46.698  40.163  1.00  0.00           H  
+HETATM 1818  H2  HOH A 606       4.969  45.596  40.273  1.00  0.00           H  
+HETATM 1819  O   HOH A 607      30.394   3.214  16.603  1.00  0.00           O  
+HETATM 1820  H1  HOH A 607      30.292   2.520  17.255  1.00  0.00           H  
+HETATM 1821  H2  HOH A 607      31.036   3.810  16.984  1.00  0.00           H  
+HETATM 1822  O   HOH A 608      47.267  45.659   9.838  1.00  0.00           O  
+HETATM 1823  H1  HOH A 608      48.086  46.120   9.654  1.00  0.00           H  
+HETATM 1824  H2  HOH A 608      46.840  46.184  10.513  1.00  0.00           H  
+HETATM 1825  O   HOH A 609      29.848  36.134  17.234  1.00  0.00           O  
+HETATM 1826  H1  HOH A 609      29.816  37.001  16.828  1.00  0.00           H  
+HETATM 1827  H2  HOH A 609      29.264  36.200  17.987  1.00  0.00           H  
+HETATM 1828  O   HOH A 610      38.699   6.970  10.408  1.00  0.00           O  
+HETATM 1829  H1  HOH A 610      39.398   6.727   9.801  1.00  0.00           H  
+HETATM 1830  H2  HOH A 610      37.956   6.427  10.150  1.00  0.00           H  
+HETATM 1831  O   HOH A 611      38.010  31.079  42.305  1.00  0.00           O  
+HETATM 1832  H1  HOH A 611      38.238  31.647  43.042  1.00  0.00           H  
+HETATM 1833  H2  HOH A 611      37.171  30.694  42.548  1.00  0.00           H  
+HETATM 1834  O   HOH A 612      21.602  41.084   7.778  1.00  0.00           O  
+HETATM 1835  H1  HOH A 612      21.821  40.407   8.419  1.00  0.00           H  
+HETATM 1836  H2  HOH A 612      21.198  41.781   8.292  1.00  0.00           H  
+HETATM 1837  O   HOH A 613      28.315  17.935  21.003  1.00  0.00           O  
+HETATM 1838  H1  HOH A 613      27.448  17.788  20.626  1.00  0.00           H  
+HETATM 1839  H2  HOH A 613      28.840  18.271  20.278  1.00  0.00           H  
+HETATM 1840  O   HOH A 614      16.719  29.342  23.021  1.00  0.00           O  
+HETATM 1841  H1  HOH A 614      17.540  29.623  22.615  1.00  0.00           H  
+HETATM 1842  H2  HOH A 614      16.152  29.115  22.286  1.00  0.00           H  
+HETATM 1843  O   HOH A 615       1.573   0.698  33.839  1.00  0.00           O  
+HETATM 1844  H1  HOH A 615       0.881   1.304  34.102  1.00  0.00           H  
+HETATM 1845  H2  HOH A 615       1.197   0.202  33.114  1.00  0.00           H  
+HETATM 1846  O   HOH A 616      19.766  34.010  38.182  1.00  0.00           O  
+HETATM 1847  H1  HOH A 616      18.934  33.735  37.796  1.00  0.00           H  
+HETATM 1848  H2  HOH A 616      19.733  34.965  38.172  1.00  0.00           H  
+HETATM 1849  O   HOH A 617      42.228  21.234  41.851  1.00  0.00           O  
+HETATM 1850  H1  HOH A 617      41.594  21.916  42.072  1.00  0.00           H  
+HETATM 1851  H2  HOH A 617      41.941  20.467  42.345  1.00  0.00           H  
+HETATM 1852  O   HOH A 618      20.127   3.426  30.146  1.00  0.00           O  
+HETATM 1853  H1  HOH A 618      20.654   2.884  30.734  1.00  0.00           H  
+HETATM 1854  H2  HOH A 618      20.563   4.277  30.147  1.00  0.00           H  
+HETATM 1855  O   HOH A 619      33.309   8.738  31.529  1.00  0.00           O  
+HETATM 1856  H1  HOH A 619      34.191   8.624  31.176  1.00  0.00           H  
+HETATM 1857  H2  HOH A 619      33.316   8.261  32.357  1.00  0.00           H  
+HETATM 1858  O   HOH A 620       7.560  47.397  37.896  1.00  0.00           O  
+HETATM 1859  H1  HOH A 620       8.114  46.983  38.558  1.00  0.00           H  
+HETATM 1860  H2  HOH A 620       7.940  48.265  37.772  1.00  0.00           H  
+HETATM 1861  O   HOH A 621      38.677  38.212  23.979  1.00  0.00           O  
+HETATM 1862  H1  HOH A 621      39.481  38.406  23.497  1.00  0.00           H  
+HETATM 1863  H2  HOH A 621      37.997  38.176  23.308  1.00  0.00           H  
+HETATM 1864  O   HOH A 622       2.554  10.615   5.754  1.00  0.00           O  
+HETATM 1865  H1  HOH A 622       2.749   9.831   6.268  1.00  0.00           H  
+HETATM 1866  H2  HOH A 622       1.664  10.479   5.434  1.00  0.00           H  
+HETATM 1867  O   HOH A 623      17.178   5.215  19.038  1.00  0.00           O  
+HETATM 1868  H1  HOH A 623      17.261   6.098  18.678  1.00  0.00           H  
+HETATM 1869  H2  HOH A 623      17.587   4.649  18.386  1.00  0.00           H  
+HETATM 1870  O   HOH A 624      22.480  21.693  43.486  1.00  0.00           O  
+HETATM 1871  H1  HOH A 624      23.306  22.175  43.461  1.00  0.00           H  
+HETATM 1872  H2  HOH A 624      22.735  20.774  43.433  1.00  0.00           H  
+HETATM 1873  O   HOH A 625       1.211  38.765  20.886  1.00  0.00           O  
+HETATM 1874  H1  HOH A 625       1.533  39.641  21.101  1.00  0.00           H  
+HETATM 1875  H2  HOH A 625       0.801  38.454  21.691  1.00  0.00           H  
+HETATM 1876  O   HOH A 626      13.662  10.557  24.230  1.00  0.00           O  
+HETATM 1877  H1  HOH A 626      13.416   9.815  24.783  1.00  0.00           H  
+HETATM 1878  H2  HOH A 626      12.896  11.127  24.236  1.00  0.00           H  
+HETATM 1879  O   HOH A 627      39.460  40.857   4.817  1.00  0.00           O  
+HETATM 1880  H1  HOH A 627      39.125  41.127   3.962  1.00  0.00           H  
+HETATM 1881  H2  HOH A 627      39.028  40.024   4.994  1.00  0.00           H  
+HETATM 1882  O   HOH A 628      25.669  23.573  48.597  1.00  0.00           O  
+HETATM 1883  H1  HOH A 628      26.107  23.506  47.748  1.00  0.00           H  
+HETATM 1884  H2  HOH A 628      26.372  23.756  49.217  1.00  0.00           H  
+HETATM 1885  O   HOH A 629      11.840   5.997  37.019  1.00  0.00           O  
+HETATM 1886  H1  HOH A 629      12.076   5.420  37.746  1.00  0.00           H  
+HETATM 1887  H2  HOH A 629      12.676   6.259  36.638  1.00  0.00           H  
+HETATM 1888  O   HOH A 630       7.764   6.513   3.292  1.00  0.00           O  
+HETATM 1889  H1  HOH A 630       8.188   5.878   2.714  1.00  0.00           H  
+HETATM 1890  H2  HOH A 630       6.913   6.677   2.887  1.00  0.00           H  
+HETATM 1891  O   HOH A 631      43.156  35.569  43.218  1.00  0.00           O  
+HETATM 1892  H1  HOH A 631      42.817  36.234  42.617  1.00  0.00           H  
+HETATM 1893  H2  HOH A 631      43.810  36.027  43.741  1.00  0.00           H  
+HETATM 1894  O   HOH A 632      37.015  46.191  25.570  1.00  0.00           O  
+HETATM 1895  H1  HOH A 632      37.068  46.560  24.688  1.00  0.00           H  
+HETATM 1896  H2  HOH A 632      37.882  46.335  25.945  1.00  0.00           H  
+HETATM 1897  O   HOH A 633      16.173  29.836  25.755  1.00  0.00           O  
+HETATM 1898  H1  HOH A 633      15.328  29.582  25.385  1.00  0.00           H  
+HETATM 1899  H2  HOH A 633      16.321  30.724  25.435  1.00  0.00           H  
+HETATM 1900  O   HOH A 634      10.416   1.352  13.543  1.00  0.00           O  
+HETATM 1901  H1  HOH A 634      10.554   1.922  12.786  1.00  0.00           H  
+HETATM 1902  H2  HOH A 634       9.797   0.692  13.238  1.00  0.00           H  
+HETATM 1903  O   HOH A 635      38.353  42.719  25.828  1.00  0.00           O  
+HETATM 1904  H1  HOH A 635      38.710  43.410  26.386  1.00  0.00           H  
+HETATM 1905  H2  HOH A 635      37.507  43.056  25.539  1.00  0.00           H  
+HETATM 1906  O   HOH A 636      26.538   3.980   1.110  1.00  0.00           O  
+HETATM 1907  H1  HOH A 636      26.195   4.369   1.915  1.00  0.00           H  
+HETATM 1908  H2  HOH A 636      26.410   4.653   0.443  1.00  0.00           H  
+HETATM 1909  O   HOH A 637      27.969  47.738  15.943  1.00  0.00           O  
+HETATM 1910  H1  HOH A 637      27.652  47.537  16.824  1.00  0.00           H  
+HETATM 1911  H2  HOH A 637      27.376  48.416  15.623  1.00  0.00           H  
+HETATM 1912  O   HOH A 638      20.814  17.084  35.352  1.00  0.00           O  
+HETATM 1913  H1  HOH A 638      20.119  17.041  36.010  1.00  0.00           H  
+HETATM 1914  H2  HOH A 638      21.597  16.779  35.808  1.00  0.00           H  
+HETATM 1915  O   HOH A 639       9.795  17.318  27.243  1.00  0.00           O  
+HETATM 1916  H1  HOH A 639      10.278  18.124  27.060  1.00  0.00           H  
+HETATM 1917  H2  HOH A 639       9.206  17.545  27.960  1.00  0.00           H  
+HETATM 1918  O   HOH A 640      44.377  35.788  48.989  1.00  0.00           O  
+HETATM 1919  H1  HOH A 640      44.632  34.933  48.642  1.00  0.00           H  
+HETATM 1920  H2  HOH A 640      43.430  35.728  49.105  1.00  0.00           H  
+HETATM 1921  O   HOH A 641      37.550  11.863  44.230  1.00  0.00           O  
+HETATM 1922  H1  HOH A 641      36.904  11.477  43.639  1.00  0.00           H  
+HETATM 1923  H2  HOH A 641      37.711  12.736  43.877  1.00  0.00           H  
+HETATM 1924  O   HOH A 642      28.947  27.155  39.434  1.00  0.00           O  
+HETATM 1925  H1  HOH A 642      29.214  27.059  38.519  1.00  0.00           H  
+HETATM 1926  H2  HOH A 642      28.513  26.330  39.646  1.00  0.00           H  
+HETATM 1927  O   HOH A 643      39.390  20.309  32.622  1.00  0.00           O  
+HETATM 1928  H1  HOH A 643      39.514  19.808  33.429  1.00  0.00           H  
+HETATM 1929  H2  HOH A 643      40.173  20.851  32.551  1.00  0.00           H  
+HETATM 1930  O   HOH A 644      14.942  38.119   3.327  1.00  0.00           O  
+HETATM 1931  H1  HOH A 644      14.764  37.435   2.680  1.00  0.00           H  
+HETATM 1932  H2  HOH A 644      14.454  38.879   3.014  1.00  0.00           H  
+HETATM 1933  O   HOH A 645       9.338  29.178  15.056  1.00  0.00           O  
+HETATM 1934  H1  HOH A 645       9.965  29.821  14.726  1.00  0.00           H  
+HETATM 1935  H2  HOH A 645       9.178  28.595  14.316  1.00  0.00           H  
+HETATM 1936  O   HOH A 646      11.493  17.052  23.104  1.00  0.00           O  
+HETATM 1937  H1  HOH A 646      10.892  17.792  23.200  1.00  0.00           H  
+HETATM 1938  H2  HOH A 646      12.079  17.307  22.395  1.00  0.00           H  
+HETATM 1939  O   HOH A 647      43.693  10.910  40.845  1.00  0.00           O  
+HETATM 1940  H1  HOH A 647      43.198  10.237  40.379  1.00  0.00           H  
+HETATM 1941  H2  HOH A 647      44.542  10.934  40.407  1.00  0.00           H  
+HETATM 1942  O   HOH A 648      37.168   1.888   9.586  1.00  0.00           O  
+HETATM 1943  H1  HOH A 648      37.236   2.202  10.488  1.00  0.00           H  
+HETATM 1944  H2  HOH A 648      36.804   2.626   9.100  1.00  0.00           H  
+HETATM 1945  O   HOH A 649      46.738  37.997  43.082  1.00  0.00           O  
+HETATM 1946  H1  HOH A 649      46.004  38.562  42.841  1.00  0.00           H  
+HETATM 1947  H2  HOH A 649      47.512  38.548  42.976  1.00  0.00           H  
+HETATM 1948  O   HOH A 650      46.208  17.678  10.732  1.00  0.00           O  
+HETATM 1949  H1  HOH A 650      47.143  17.726  10.932  1.00  0.00           H  
+HETATM 1950  H2  HOH A 650      45.784  18.149  11.446  1.00  0.00           H  
+HETATM 1951  O   HOH A 651      41.766  13.899  19.741  1.00  0.00           O  
+HETATM 1952  H1  HOH A 651      42.052  13.874  18.827  1.00  0.00           H  
+HETATM 1953  H2  HOH A 651      42.216  13.165  20.155  1.00  0.00           H  
+HETATM 1954  O   HOH A 652      25.219  46.663  38.510  1.00  0.00           O  
+HETATM 1955  H1  HOH A 652      25.786  47.404  38.723  1.00  0.00           H  
+HETATM 1956  H2  HOH A 652      24.772  46.457  39.329  1.00  0.00           H  
+HETATM 1957  O   HOH A 653       2.976   2.818   5.855  1.00  0.00           O  
+HETATM 1958  H1  HOH A 653       3.095   1.919   6.163  1.00  0.00           H  
+HETATM 1959  H2  HOH A 653       3.405   3.359   6.515  1.00  0.00           H  
+HETATM 1960  O   HOH A 654      35.623   6.717  35.278  1.00  0.00           O  
+HETATM 1961  H1  HOH A 654      36.183   6.249  35.898  1.00  0.00           H  
+HETATM 1962  H2  HOH A 654      35.915   6.422  34.418  1.00  0.00           H  
+HETATM 1963  O   HOH A 655       6.115  43.669   6.805  1.00  0.00           O  
+HETATM 1964  H1  HOH A 655       5.188  43.708   7.041  1.00  0.00           H  
+HETATM 1965  H2  HOH A 655       6.244  42.780   6.479  1.00  0.00           H  
+HETATM 1966  O   HOH A 656      49.853   7.952  14.899  1.00  0.00           O  
+HETATM 1967  H1  HOH A 656      49.962   7.946  13.948  1.00  0.00           H  
+HETATM 1968  H2  HOH A 656      49.992   8.863  15.153  1.00  0.00           H  
+HETATM 1969  O   HOH A 657      14.113  19.103  24.950  1.00  0.00           O  
+HETATM 1970  H1  HOH A 657      15.025  19.391  24.984  1.00  0.00           H  
+HETATM 1971  H2  HOH A 657      13.858  18.999  25.865  1.00  0.00           H  
+HETATM 1972  O   HOH A 658      32.619  16.909  10.029  1.00  0.00           O  
+HETATM 1973  H1  HOH A 658      32.192  17.762  10.105  1.00  0.00           H  
+HETATM 1974  H2  HOH A 658      33.250  16.891  10.746  1.00  0.00           H  
+HETATM 1975  O   HOH A 659      44.394   9.465  31.936  1.00  0.00           O  
+HETATM 1976  H1  HOH A 659      43.613   9.755  32.407  1.00  0.00           H  
+HETATM 1977  H2  HOH A 659      45.102   9.537  32.573  1.00  0.00           H  
+HETATM 1978  O   HOH A 660      16.446  17.280   2.835  1.00  0.00           O  
+HETATM 1979  H1  HOH A 660      15.508  17.470   2.838  1.00  0.00           H  
+HETATM 1980  H2  HOH A 660      16.847  18.030   3.272  1.00  0.00           H  
+HETATM 1981  O   HOH A 661      43.675  22.346  10.713  1.00  0.00           O  
+HETATM 1982  H1  HOH A 661      43.911  22.137  11.617  1.00  0.00           H  
+HETATM 1983  H2  HOH A 661      43.199  23.172  10.772  1.00  0.00           H  
+HETATM 1984  O   HOH A 662      34.447  23.706   7.240  1.00  0.00           O  
+HETATM 1985  H1  HOH A 662      33.821  23.356   6.606  1.00  0.00           H  
+HETATM 1986  H2  HOH A 662      34.699  24.557   6.886  1.00  0.00           H  
+HETATM 1987  O   HOH A 663      19.789  42.639   9.762  1.00  0.00           O  
+HETATM 1988  H1  HOH A 663      19.425  43.377   9.272  1.00  0.00           H  
+HETATM 1989  H2  HOH A 663      19.173  41.923   9.614  1.00  0.00           H  
+HETATM 1990  O   HOH A 664      41.258  30.412   1.062  1.00  0.00           O  
+HETATM 1991  H1  HOH A 664      41.181  29.458   1.078  1.00  0.00           H  
+HETATM 1992  H2  HOH A 664      40.506  30.707   0.553  1.00  0.00           H  
+HETATM 1993  O   HOH A 665      14.100  23.114   1.638  1.00  0.00           O  
+HETATM 1994  H1  HOH A 665      14.346  23.584   0.841  1.00  0.00           H  
+HETATM 1995  H2  HOH A 665      13.245  23.471   1.874  1.00  0.00           H  
+HETATM 1996  O   HOH A 666      48.735  33.295  11.400  1.00  0.00           O  
+HETATM 1997  H1  HOH A 666      47.813  33.438  11.185  1.00  0.00           H  
+HETATM 1998  H2  HOH A 666      48.762  33.290  12.355  1.00  0.00           H  
+HETATM 1999  O   HOH A 667      34.142  45.470  21.182  1.00  0.00           O  
+HETATM 2000  H1  HOH A 667      33.474  44.989  21.673  1.00  0.00           H  
+HETATM 2001  H2  HOH A 667      34.508  44.826  20.579  1.00  0.00           H  
+HETATM 2002  O   HOH A 668      49.395  13.527  13.754  1.00  0.00           O  
+HETATM 2003  H1  HOH A 668      48.604  13.581  14.291  1.00  0.00           H  
+HETATM 2004  H2  HOH A 668      50.000  12.996  14.267  1.00  0.00           H  
+HETATM 2005  O   HOH A 669       4.646  42.040  30.148  1.00  0.00           O  
+HETATM 2006  H1  HOH A 669       4.424  41.170  30.479  1.00  0.00           H  
+HETATM 2007  H2  HOH A 669       5.236  42.406  30.805  1.00  0.00           H  
+HETATM 2008  O   HOH A 670      42.249  41.283  10.648  1.00  0.00           O  
+HETATM 2009  H1  HOH A 670      42.066  42.061  10.122  1.00  0.00           H  
+HETATM 2010  H2  HOH A 670      42.874  40.782  10.128  1.00  0.00           H  
+HETATM 2011  O   HOH A 671      10.918  47.742  25.071  1.00  0.00           O  
+HETATM 2012  H1  HOH A 671      11.644  47.118  25.082  1.00  0.00           H  
+HETATM 2013  H2  HOH A 671      10.305  47.387  24.430  1.00  0.00           H  
+HETATM 2014  O   HOH A 672      14.830  31.879  14.002  1.00  0.00           O  
+HETATM 2015  H1  HOH A 672      14.247  32.323  13.385  1.00  0.00           H  
+HETATM 2016  H2  HOH A 672      15.707  32.017  13.648  1.00  0.00           H  
+HETATM 2017  O   HOH A 673      36.408  43.215  14.447  1.00  0.00           O  
+HETATM 2018  H1  HOH A 673      36.228  44.155  14.407  1.00  0.00           H  
+HETATM 2019  H2  HOH A 673      36.074  42.942  15.300  1.00  0.00           H  
+HETATM 2020  O   HOH A 674      11.124   7.801  14.731  1.00  0.00           O  
+HETATM 2021  H1  HOH A 674      10.581   7.221  15.266  1.00  0.00           H  
+HETATM 2022  H2  HOH A 674      10.566   8.555  14.548  1.00  0.00           H  
+HETATM 2023  O   HOH A 675       3.642   8.864  46.911  1.00  0.00           O  
+HETATM 2024  H1  HOH A 675       3.802   9.725  46.525  1.00  0.00           H  
+HETATM 2025  H2  HOH A 675       4.141   8.259  46.365  1.00  0.00           H  
+HETATM 2026  O   HOH A 676      29.457  37.642   0.515  1.00  0.00           O  
+HETATM 2027  H1  HOH A 676      30.227  37.504   1.068  1.00  0.00           H  
+HETATM 2028  H2  HOH A 676      28.754  37.847   1.128  1.00  0.00           H  
+HETATM 2029  O   HOH A 677      36.426   2.248   1.135  1.00  0.00           O  
+HETATM 2030  H1  HOH A 677      36.324   2.987   1.735  1.00  0.00           H  
+HETATM 2031  H2  HOH A 677      36.363   2.634   0.264  1.00  0.00           H  
+HETATM 2032  O   HOH A 678      12.113  29.214  45.641  1.00  0.00           O  
+HETATM 2033  H1  HOH A 678      11.274  29.624  45.430  1.00  0.00           H  
+HETATM 2034  H2  HOH A 678      11.885  28.458  46.178  1.00  0.00           H  
+HETATM 2035  O   HOH A 679      33.435  17.217  47.799  1.00  0.00           O  
+HETATM 2036  H1  HOH A 679      32.995  16.443  48.152  1.00  0.00           H  
+HETATM 2037  H2  HOH A 679      34.163  17.374  48.397  1.00  0.00           H  
+HETATM 2038  O   HOH A 680      40.136  47.789  19.151  1.00  0.00           O  
+HETATM 2039  H1  HOH A 680      40.572  47.071  18.691  1.00  0.00           H  
+HETATM 2040  H2  HOH A 680      40.842  48.258  19.592  1.00  0.00           H  
+HETATM 2041  O   HOH A 681      35.510   1.256  17.497  1.00  0.00           O  
+HETATM 2042  H1  HOH A 681      35.673   2.146  17.810  1.00  0.00           H  
+HETATM 2043  H2  HOH A 681      34.760   1.339  16.911  1.00  0.00           H  
+HETATM 2044  O   HOH A 682      12.129  46.367  20.203  1.00  0.00           O  
+HETATM 2045  H1  HOH A 682      12.668  45.583  20.100  1.00  0.00           H  
+HETATM 2046  H2  HOH A 682      11.368  46.074  20.701  1.00  0.00           H  
+HETATM 2047  O   HOH A 683      17.849  41.719  28.580  1.00  0.00           O  
+HETATM 2048  H1  HOH A 683      17.149  41.542  29.209  1.00  0.00           H  
+HETATM 2049  H2  HOH A 683      18.609  41.257  28.928  1.00  0.00           H  
+HETATM 2050  O   HOH A 684      45.785   2.292  14.024  1.00  0.00           O  
+HETATM 2051  H1  HOH A 684      45.894   2.895  14.760  1.00  0.00           H  
+HETATM 2052  H2  HOH A 684      45.506   1.471  14.425  1.00  0.00           H  
+HETATM 2053  O   HOH A 685      44.260  30.365  17.182  1.00  0.00           O  
+HETATM 2054  H1  HOH A 685      43.406  30.446  17.607  1.00  0.00           H  
+HETATM 2055  H2  HOH A 685      44.868  30.180  17.896  1.00  0.00           H  
+HETATM 2056  O   HOH A 686       2.593  37.561  14.972  1.00  0.00           O  
+HETATM 2057  H1  HOH A 686       2.494  37.608  14.021  1.00  0.00           H  
+HETATM 2058  H2  HOH A 686       3.477  37.227  15.107  1.00  0.00           H  
+HETATM 2059  O   HOH A 687      13.298  49.057  36.507  1.00  0.00           O  
+HETATM 2060  H1  HOH A 687      13.999  48.984  35.860  1.00  0.00           H  
+HETATM 2061  H2  HOH A 687      12.674  48.375  36.264  1.00  0.00           H  
+HETATM 2062  O   HOH A 688      39.340  28.871  29.028  1.00  0.00           O  
+HETATM 2063  H1  HOH A 688      39.473  28.233  28.327  1.00  0.00           H  
+HETATM 2064  H2  HOH A 688      40.162  28.871  29.515  1.00  0.00           H  
+HETATM 2065  O   HOH A 689       5.437  20.777  43.524  1.00  0.00           O  
+HETATM 2066  H1  HOH A 689       4.544  21.020  43.282  1.00  0.00           H  
+HETATM 2067  H2  HOH A 689       5.974  21.066  42.789  1.00  0.00           H  
+HETATM 2068  O   HOH A 690      21.134  40.858  39.231  1.00  0.00           O  
+HETATM 2069  H1  HOH A 690      22.083  40.980  39.186  1.00  0.00           H  
+HETATM 2070  H2  HOH A 690      20.920  40.344  38.455  1.00  0.00           H  
+HETATM 2071  O   HOH A 691      28.054  33.032  32.575  1.00  0.00           O  
+HETATM 2072  H1  HOH A 691      27.871  33.968  32.493  1.00  0.00           H  
+HETATM 2073  H2  HOH A 691      28.802  32.881  31.999  1.00  0.00           H  
+HETATM 2074  O   HOH A 692      20.746  29.309  37.555  1.00  0.00           O  
+HETATM 2075  H1  HOH A 692      21.374  29.765  38.115  1.00  0.00           H  
+HETATM 2076  H2  HOH A 692      19.894  29.658  37.812  1.00  0.00           H  
+HETATM 2077  O   HOH A 693      22.164  26.905  -0.023  1.00  0.00           O  
+HETATM 2078  H1  HOH A 693      22.214  26.092   0.481  1.00  0.00           H  
+HETATM 2079  H2  HOH A 693      22.882  27.440   0.311  1.00  0.00           H  
+HETATM 2080  O   HOH A 694       1.390   1.849  21.138  1.00  0.00           O  
+HETATM 2081  H1  HOH A 694       2.310   1.925  21.394  1.00  0.00           H  
+HETATM 2082  H2  HOH A 694       1.203   2.658  20.666  1.00  0.00           H  
+HETATM 2083  O   HOH A 695       8.995  15.955   1.329  1.00  0.00           O  
+HETATM 2084  H1  HOH A 695       8.206  16.224   1.799  1.00  0.00           H  
+HETATM 2085  H2  HOH A 695       9.471  16.768   1.170  1.00  0.00           H  
+HETATM 2086  O   HOH A 696      45.806  23.015   6.976  1.00  0.00           O  
+HETATM 2087  H1  HOH A 696      45.235  23.450   6.342  1.00  0.00           H  
+HETATM 2088  H2  HOH A 696      45.212  22.526   7.541  1.00  0.00           H  
+HETATM 2089  O   HOH A 697      48.670   2.953   0.673  1.00  0.00           O  
+HETATM 2090  H1  HOH A 697      47.968   2.824   0.036  1.00  0.00           H  
+HETATM 2091  H2  HOH A 697      49.041   3.806   0.455  1.00  0.00           H  
+HETATM 2092  O   HOH A 698      44.944  37.743  46.113  1.00  0.00           O  
+HETATM 2093  H1  HOH A 698      44.381  36.983  46.260  1.00  0.00           H  
+HETATM 2094  H2  HOH A 698      45.475  37.808  46.904  1.00  0.00           H  
+HETATM 2095  O   HOH A 699      12.933  37.517  46.487  1.00  0.00           O  
+HETATM 2096  H1  HOH A 699      12.997  38.367  46.052  1.00  0.00           H  
+HETATM 2097  H2  HOH A 699      12.866  37.726  47.417  1.00  0.00           H  
+HETATM 2098  O   HOH A 700       5.759   9.682  12.948  1.00  0.00           O  
+HETATM 2099  H1  HOH A 700       5.645   8.740  12.819  1.00  0.00           H  
+HETATM 2100  H2  HOH A 700       5.029  10.080  12.477  1.00  0.00           H  
+HETATM 2101  O   HOH A 701      39.652   7.766   7.707  1.00  0.00           O  
+HETATM 2102  H1  HOH A 701      40.297   7.447   7.075  1.00  0.00           H  
+HETATM 2103  H2  HOH A 701      38.814   7.441   7.382  1.00  0.00           H  
+HETATM 2104  O   HOH A 702      39.882   8.929  20.645  1.00  0.00           O  
+HETATM 2105  H1  HOH A 702      40.451   9.698  20.643  1.00  0.00           H  
+HETATM 2106  H2  HOH A 702      39.332   9.033  19.871  1.00  0.00           H  
+HETATM 2107  O   HOH A 703      39.042  48.120  30.826  1.00  0.00           O  
+HETATM 2108  H1  HOH A 703      39.528  47.462  31.324  1.00  0.00           H  
+HETATM 2109  H2  HOH A 703      39.689  48.506  30.239  1.00  0.00           H  
+HETATM 2110  O   HOH A 704      44.162  29.503  14.244  1.00  0.00           O  
+HETATM 2111  H1  HOH A 704      43.396  28.946  14.105  1.00  0.00           H  
+HETATM 2112  H2  HOH A 704      44.341  29.437  15.180  1.00  0.00           H  
+HETATM 2113  O   HOH A 705      31.796   2.870  11.342  1.00  0.00           O  
+HETATM 2114  H1  HOH A 705      31.765   1.914  11.321  1.00  0.00           H  
+HETATM 2115  H2  HOH A 705      31.310   3.111  12.128  1.00  0.00           H  
+HETATM 2116  O   HOH A 706       9.025  43.826  25.656  1.00  0.00           O  
+HETATM 2117  H1  HOH A 706       9.229  43.897  26.589  1.00  0.00           H  
+HETATM 2118  H2  HOH A 706       8.389  44.520  25.494  1.00  0.00           H  
+HETATM 2119  O   HOH A 707      49.995  32.335  45.900  1.00  0.00           O  
+HETATM 2120  H1  HOH A 707      49.798  33.247  46.114  1.00  0.00           H  
+HETATM 2121  H2  HOH A 707      49.765  31.847  46.689  1.00  0.00           H  
+HETATM 2122  O   HOH A 708      31.609  36.653  45.847  1.00  0.00           O  
+HETATM 2123  H1  HOH A 708      31.496  36.576  46.795  1.00  0.00           H  
+HETATM 2124  H2  HOH A 708      30.999  37.342  45.588  1.00  0.00           H  
+HETATM 2125  O   HOH A 709      49.993  37.560  44.753  1.00  0.00           O  
+HETATM 2126  H1  HOH A 709      49.623  37.816  45.598  1.00  0.00           H  
+HETATM 2127  H2  HOH A 709      49.802  36.627  44.679  1.00  0.00           H  
+HETATM 2128  O   HOH A 710      48.477  23.282  29.410  1.00  0.00           O  
+HETATM 2129  H1  HOH A 710      48.121  23.246  28.522  1.00  0.00           H  
+HETATM 2130  H2  HOH A 710      48.112  22.516  29.848  1.00  0.00           H  
+HETATM 2131  O   HOH A 711      19.313  33.898  13.779  1.00  0.00           O  
+HETATM 2132  H1  HOH A 711      19.940  34.500  14.181  1.00  0.00           H  
+HETATM 2133  H2  HOH A 711      18.628  34.463  13.426  1.00  0.00           H  
+HETATM 2134  O   HOH A 712       0.916  28.309  27.775  1.00  0.00           O  
+HETATM 2135  H1  HOH A 712       0.195  28.585  27.209  1.00  0.00           H  
+HETATM 2136  H2  HOH A 712       1.699  28.663  27.358  1.00  0.00           H  
+HETATM 2137  O   HOH A 713      46.073   0.270  45.689  1.00  0.00           O  
+HETATM 2138  H1  HOH A 713      46.796   0.140  45.075  1.00  0.00           H  
+HETATM 2139  H2  HOH A 713      46.491   0.341  46.545  1.00  0.00           H  
+HETATM 2140  O   HOH A 714      33.502  16.407  34.473  1.00  0.00           O  
+HETATM 2141  H1  HOH A 714      32.762  16.998  34.336  1.00  0.00           H  
+HETATM 2142  H2  HOH A 714      33.111  15.608  34.824  1.00  0.00           H  
+HETATM 2143  O   HOH A 715      37.744  48.653  19.725  1.00  0.00           O  
+HETATM 2144  H1  HOH A 715      37.757  47.704  19.851  1.00  0.00           H  
+HETATM 2145  H2  HOH A 715      37.379  48.776  18.851  1.00  0.00           H  
+HETATM 2146  O   HOH A 716      43.778  26.954   8.389  1.00  0.00           O  
+HETATM 2147  H1  HOH A 716      43.308  26.270   8.867  1.00  0.00           H  
+HETATM 2148  H2  HOH A 716      44.389  27.318   9.027  1.00  0.00           H  
+HETATM 2149  O   HOH A 717      14.459  15.926  17.768  1.00  0.00           O  
+HETATM 2150  H1  HOH A 717      13.685  16.233  17.294  1.00  0.00           H  
+HETATM 2151  H2  HOH A 717      15.186  16.408  17.379  1.00  0.00           H  
+HETATM 2152  O   HOH A 718      41.233   4.813  37.109  1.00  0.00           O  
+HETATM 2153  H1  HOH A 718      41.053   5.561  36.540  1.00  0.00           H  
+HETATM 2154  H2  HOH A 718      42.086   4.491  36.823  1.00  0.00           H  
+HETATM 2155  O   HOH A 719       8.999  41.126  44.282  1.00  0.00           O  
+HETATM 2156  H1  HOH A 719       9.135  41.846  44.897  1.00  0.00           H  
+HETATM 2157  H2  HOH A 719       8.255  40.643  44.635  1.00  0.00           H  
+HETATM 2158  O   HOH A 720      48.749  41.768  39.496  1.00  0.00           O  
+HETATM 2159  H1  HOH A 720      48.447  41.723  40.403  1.00  0.00           H  
+HETATM 2160  H2  HOH A 720      48.016  41.437  38.981  1.00  0.00           H  
+HETATM 2161  O   HOH A 721      27.472  47.130  46.836  1.00  0.00           O  
+HETATM 2162  H1  HOH A 721      27.389  46.873  47.755  1.00  0.00           H  
+HETATM 2163  H2  HOH A 721      27.625  46.311  46.369  1.00  0.00           H  
+HETATM 2164  O   HOH A 722      17.579  14.773  32.164  1.00  0.00           O  
+HETATM 2165  H1  HOH A 722      18.198  15.151  32.790  1.00  0.00           H  
+HETATM 2166  H2  HOH A 722      17.338  15.501  31.594  1.00  0.00           H  
+HETATM 2167  O   HOH A 723      41.820   4.168  45.855  1.00  0.00           O  
+HETATM 2168  H1  HOH A 723      41.878   4.123  46.809  1.00  0.00           H  
+HETATM 2169  H2  HOH A 723      41.965   5.090  45.647  1.00  0.00           H  
+HETATM 2170  O   HOH A 724      20.008  26.275  34.315  1.00  0.00           O  
+HETATM 2171  H1  HOH A 724      20.760  26.061  34.867  1.00  0.00           H  
+HETATM 2172  H2  HOH A 724      20.207  27.139  33.959  1.00  0.00           H  
+HETATM 2173  O   HOH A 725      18.305  11.773  32.788  1.00  0.00           O  
+HETATM 2174  H1  HOH A 725      18.084  11.292  33.586  1.00  0.00           H  
+HETATM 2175  H2  HOH A 725      19.187  12.106  32.943  1.00  0.00           H  
+HETATM 2176  O   HOH A 726      12.355  47.687  30.524  1.00  0.00           O  
+HETATM 2177  H1  HOH A 726      12.415  48.450  31.100  1.00  0.00           H  
+HETATM 2178  H2  HOH A 726      11.782  47.966  29.812  1.00  0.00           H  
+HETATM 2179  O   HOH A 727      17.088   5.550   3.148  1.00  0.00           O  
+HETATM 2180  H1  HOH A 727      16.904   6.486   3.233  1.00  0.00           H  
+HETATM 2181  H2  HOH A 727      17.342   5.274   4.027  1.00  0.00           H  
+HETATM 2182  O   HOH A 728       1.148  21.615  43.500  1.00  0.00           O  
+HETATM 2183  H1  HOH A 728       2.051  21.742  43.210  1.00  0.00           H  
+HETATM 2184  H2  HOH A 728       0.702  21.238  42.743  1.00  0.00           H  
+HETATM 2185  O   HOH A 729       4.538  13.083  46.799  1.00  0.00           O  
+HETATM 2186  H1  HOH A 729       3.954  12.907  46.061  1.00  0.00           H  
+HETATM 2187  H2  HOH A 729       4.522  12.279  47.316  1.00  0.00           H  
+HETATM 2188  O   HOH A 730      32.061  36.172   9.879  1.00  0.00           O  
+HETATM 2189  H1  HOH A 730      32.704  36.761   9.484  1.00  0.00           H  
+HETATM 2190  H2  HOH A 730      32.309  35.302   9.573  1.00  0.00           H  
+HETATM 2191  O   HOH A 731      38.527  36.455  13.944  1.00  0.00           O  
+HETATM 2192  H1  HOH A 731      39.473  36.477  13.804  1.00  0.00           H  
+HETATM 2193  H2  HOH A 731      38.190  37.190  13.435  1.00  0.00           H  
+HETATM 2194  O   HOH A 732      30.308  31.432  37.421  1.00  0.00           O  
+HETATM 2195  H1  HOH A 732      30.323  32.287  37.853  1.00  0.00           H  
+HETATM 2196  H2  HOH A 732      29.439  31.083  37.605  1.00  0.00           H  
+HETATM 2197  O   HOH A 733      41.130  31.712  35.138  1.00  0.00           O  
+HETATM 2198  H1  HOH A 733      41.730  31.286  35.751  1.00  0.00           H  
+HETATM 2199  H2  HOH A 733      41.697  32.083  34.465  1.00  0.00           H  
+HETATM 2200  O   HOH A 734      40.599  42.231  15.884  1.00  0.00           O  
+HETATM 2201  H1  HOH A 734      40.236  41.346  15.839  1.00  0.00           H  
+HETATM 2202  H2  HOH A 734      41.218  42.202  16.611  1.00  0.00           H  
+HETATM 2203  O   HOH A 735      41.181   9.986  34.642  1.00  0.00           O  
+HETATM 2204  H1  HOH A 735      41.053   9.250  35.240  1.00  0.00           H  
+HETATM 2205  H2  HOH A 735      42.033  10.346  34.881  1.00  0.00           H  
+HETATM 2206  O   HOH A 736      19.262  10.420  15.110  1.00  0.00           O  
+HETATM 2207  H1  HOH A 736      18.321  10.593  15.072  1.00  0.00           H  
+HETATM 2208  H2  HOH A 736      19.634  10.953  14.410  1.00  0.00           H  
+HETATM 2209  O   HOH A 737       3.639   7.841  49.619  1.00  0.00           O  
+HETATM 2210  H1  HOH A 737       3.107   8.542  49.242  1.00  0.00           H  
+HETATM 2211  H2  HOH A 737       3.061   7.081  49.635  1.00  0.00           H  
+HETATM 2212  O   HOH A 738      40.257  22.642  27.615  1.00  0.00           O  
+HETATM 2213  H1  HOH A 738      39.933  22.054  28.298  1.00  0.00           H  
+HETATM 2214  H2  HOH A 738      39.878  23.492  27.828  1.00  0.00           H  
+HETATM 2215  O   HOH A 739      44.675  40.151  31.329  1.00  0.00           O  
+HETATM 2216  H1  HOH A 739      44.528  40.877  30.723  1.00  0.00           H  
+HETATM 2217  H2  HOH A 739      45.341  39.613  30.906  1.00  0.00           H  
+HETATM 2218  O   HOH A 740       1.095   5.808  29.999  1.00  0.00           O  
+HETATM 2219  H1  HOH A 740       1.880   6.300  30.244  1.00  0.00           H  
+HETATM 2220  H2  HOH A 740       0.367   6.359  30.281  1.00  0.00           H  
+HETATM 2221  O   HOH A 741      25.737  11.787  32.253  1.00  0.00           O  
+HETATM 2222  H1  HOH A 741      25.360  12.083  31.424  1.00  0.00           H  
+HETATM 2223  H2  HOH A 741      26.678  11.920  32.152  1.00  0.00           H  
+HETATM 2224  O   HOH A 742      22.313   7.993  30.512  1.00  0.00           O  
+HETATM 2225  H1  HOH A 742      23.077   7.447  30.701  1.00  0.00           H  
+HETATM 2226  H2  HOH A 742      22.155   8.475  31.322  1.00  0.00           H  
+HETATM 2227  O   HOH A 743      37.368  27.126  40.997  1.00  0.00           O  
+HETATM 2228  H1  HOH A 743      37.213  27.505  40.131  1.00  0.00           H  
+HETATM 2229  H2  HOH A 743      36.683  27.498  41.549  1.00  0.00           H  
+HETATM 2230  O   HOH A 744       6.312  35.029  13.696  1.00  0.00           O  
+HETATM 2231  H1  HOH A 744       5.676  34.390  13.372  1.00  0.00           H  
+HETATM 2232  H2  HOH A 744       6.191  35.031  14.643  1.00  0.00           H  
+HETATM 2233  O   HOH A 745       8.069  11.443  24.316  1.00  0.00           O  
+HETATM 2234  H1  HOH A 745       7.546  10.730  24.685  1.00  0.00           H  
+HETATM 2235  H2  HOH A 745       8.904  11.038  24.090  1.00  0.00           H  
+HETATM 2236  O   HOH A 746      43.433  22.032  37.973  1.00  0.00           O  
+HETATM 2237  H1  HOH A 746      42.798  21.337  38.146  1.00  0.00           H  
+HETATM 2238  H2  HOH A 746      42.929  22.717  37.537  1.00  0.00           H  
+HETATM 2239  O   HOH A 747       8.734   8.072  34.721  1.00  0.00           O  
+HETATM 2240  H1  HOH A 747       8.860   8.782  34.090  1.00  0.00           H  
+HETATM 2241  H2  HOH A 747       9.428   7.447  34.522  1.00  0.00           H  
+HETATM 2242  O   HOH A 748       3.587  44.151  47.569  1.00  0.00           O  
+HETATM 2243  H1  HOH A 748       3.093  44.805  47.074  1.00  0.00           H  
+HETATM 2244  H2  HOH A 748       2.920  43.620  48.000  1.00  0.00           H  
+HETATM 2245  O   HOH A 749      42.549  24.984  22.501  1.00  0.00           O  
+HETATM 2246  H1  HOH A 749      41.697  24.837  22.913  1.00  0.00           H  
+HETATM 2247  H2  HOH A 749      43.116  24.310  22.871  1.00  0.00           H  
+HETATM 2248  O   HOH A 750       3.746   7.573  41.349  1.00  0.00           O  
+HETATM 2249  H1  HOH A 750       2.799   7.703  41.306  1.00  0.00           H  
+HETATM 2250  H2  HOH A 750       3.863   6.851  41.964  1.00  0.00           H  
+HETATM 2251  O   HOH A 751      42.713  33.122  46.818  1.00  0.00           O  
+HETATM 2252  H1  HOH A 751      43.509  33.150  47.349  1.00  0.00           H  
+HETATM 2253  H2  HOH A 751      42.569  34.028  46.551  1.00  0.00           H  
+HETATM 2254  O   HOH A 752      44.296  19.826   5.417  1.00  0.00           O  
+HETATM 2255  H1  HOH A 752      43.853  20.639   5.660  1.00  0.00           H  
+HETATM 2256  H2  HOH A 752      43.624  19.306   4.979  1.00  0.00           H  
+HETATM 2257  O   HOH A 753      39.198   1.703   4.425  1.00  0.00           O  
+HETATM 2258  H1  HOH A 753      39.720   1.728   5.228  1.00  0.00           H  
+HETATM 2259  H2  HOH A 753      38.579   2.424   4.518  1.00  0.00           H  
+HETATM 2260  O   HOH A 754      37.647  19.930  28.224  1.00  0.00           O  
+HETATM 2261  H1  HOH A 754      38.250  19.374  27.731  1.00  0.00           H  
+HETATM 2262  H2  HOH A 754      37.103  20.347  27.558  1.00  0.00           H  
+HETATM 2263  O   HOH A 755      24.846   6.093  15.324  1.00  0.00           O  
+HETATM 2264  H1  HOH A 755      24.338   5.350  15.650  1.00  0.00           H  
+HETATM 2265  H2  HOH A 755      25.688   6.024  15.769  1.00  0.00           H  
+HETATM 2266  O   HOH A 756      21.785   9.006  39.563  1.00  0.00           O  
+HETATM 2267  H1  HOH A 756      22.397   8.626  38.932  1.00  0.00           H  
+HETATM 2268  H2  HOH A 756      20.920   8.769  39.233  1.00  0.00           H  
+HETATM 2269  O   HOH A 757       3.785  34.422  16.587  1.00  0.00           O  
+HETATM 2270  H1  HOH A 757       3.163  34.072  15.948  1.00  0.00           H  
+HETATM 2271  H2  HOH A 757       4.618  34.011  16.362  1.00  0.00           H  
+HETATM 2272  O   HOH A 758      23.242  28.769  43.391  1.00  0.00           O  
+HETATM 2273  H1  HOH A 758      22.861  28.756  44.269  1.00  0.00           H  
+HETATM 2274  H2  HOH A 758      23.233  29.690  43.137  1.00  0.00           H  
+HETATM 2275  O   HOH A 759      14.099  15.526   6.194  1.00  0.00           O  
+HETATM 2276  H1  HOH A 759      15.000  15.457   6.512  1.00  0.00           H  
+HETATM 2277  H2  HOH A 759      13.854  14.632   5.966  1.00  0.00           H  
+HETATM 2278  O   HOH A 760       7.070  26.881  10.724  1.00  0.00           O  
+HETATM 2279  H1  HOH A 760       7.067  27.126   9.798  1.00  0.00           H  
+HETATM 2280  H2  HOH A 760       7.882  26.392  10.842  1.00  0.00           H  
+HETATM 2281  O   HOH A 761      29.994  22.484  46.453  1.00  0.00           O  
+HETATM 2282  H1  HOH A 761      30.185  23.377  46.741  1.00  0.00           H  
+HETATM 2283  H2  HOH A 761      30.068  21.954  47.245  1.00  0.00           H  
+HETATM 2284  O   HOH A 762      14.774  11.032   0.627  1.00  0.00           O  
+HETATM 2285  H1  HOH A 762      15.688  11.271   0.475  1.00  0.00           H  
+HETATM 2286  H2  HOH A 762      14.647  10.230   0.124  1.00  0.00           H  
+HETATM 2287  O   HOH A 763      22.597   6.120  34.268  1.00  0.00           O  
+HETATM 2288  H1  HOH A 763      21.990   5.936  34.986  1.00  0.00           H  
+HETATM 2289  H2  HOH A 763      23.464   6.059  34.664  1.00  0.00           H  
+HETATM 2290  O   HOH A 764      39.941  28.839  40.629  1.00  0.00           O  
+HETATM 2291  H1  HOH A 764      39.999  28.743  41.579  1.00  0.00           H  
+HETATM 2292  H2  HOH A 764      39.624  29.729  40.494  1.00  0.00           H  
+HETATM 2293  O   HOH A 765      35.552  39.265  46.701  1.00  0.00           O  
+HETATM 2294  H1  HOH A 765      34.769  39.454  47.218  1.00  0.00           H  
+HETATM 2295  H2  HOH A 765      35.984  38.554  47.169  1.00  0.00           H  
+HETATM 2296  O   HOH A 766      20.728  39.373  31.026  1.00  0.00           O  
+HETATM 2297  H1  HOH A 766      20.048  39.977  30.727  1.00  0.00           H  
+HETATM 2298  H2  HOH A 766      21.489  39.581  30.487  1.00  0.00           H  
+HETATM 2299  O   HOH A 767       6.891   2.215  36.256  1.00  0.00           O  
+HETATM 2300  H1  HOH A 767       6.018   1.873  36.451  1.00  0.00           H  
+HETATM 2301  H2  HOH A 767       6.926   3.057  36.704  1.00  0.00           H  
+HETATM 2302  O   HOH A 768      38.639  18.167  31.458  1.00  0.00           O  
+HETATM 2303  H1  HOH A 768      38.651  17.546  32.187  1.00  0.00           H  
+HETATM 2304  H2  HOH A 768      39.290  17.830  30.844  1.00  0.00           H  
+HETATM 2305  O   HOH A 769      20.167  23.398  32.250  1.00  0.00           O  
+HETATM 2306  H1  HOH A 769      20.022  22.914  33.064  1.00  0.00           H  
+HETATM 2307  H2  HOH A 769      20.654  22.793  31.693  1.00  0.00           H  
+HETATM 2308  O   HOH A 770      31.153  16.124  22.638  1.00  0.00           O  
+HETATM 2309  H1  HOH A 770      32.050  16.180  22.309  1.00  0.00           H  
+HETATM 2310  H2  HOH A 770      31.104  16.791  23.320  1.00  0.00           H  
+HETATM 2311  O   HOH A 771      28.195  19.364  10.687  1.00  0.00           O  
+HETATM 2312  H1  HOH A 771      27.311  19.002  10.624  1.00  0.00           H  
+HETATM 2313  H2  HOH A 771      28.772  18.621  10.524  1.00  0.00           H  
+HETATM 2314  O   HOH A 772      31.712  40.095  40.571  1.00  0.00           O  
+HETATM 2315  H1  HOH A 772      32.197  40.167  41.393  1.00  0.00           H  
+HETATM 2316  H2  HOH A 772      31.290  39.239  40.613  1.00  0.00           H  
+HETATM 2317  O   HOH A 773      24.176   4.257  39.791  1.00  0.00           O  
+HETATM 2318  H1  HOH A 773      24.589   3.707  40.457  1.00  0.00           H  
+HETATM 2319  H2  HOH A 773      23.507   4.749  40.264  1.00  0.00           H  
+HETATM 2320  O   HOH A 774      49.291  37.439  18.696  1.00  0.00           O  
+HETATM 2321  H1  HOH A 774      48.578  37.843  19.190  1.00  0.00           H  
+HETATM 2322  H2  HOH A 774      49.080  36.507  18.686  1.00  0.00           H  
+HETATM 2323  O   HOH A 775      25.648   7.985   2.159  1.00  0.00           O  
+HETATM 2324  H1  HOH A 775      25.148   7.251   1.799  1.00  0.00           H  
+HETATM 2325  H2  HOH A 775      25.651   8.639   1.463  1.00  0.00           H  
+HETATM 2326  O   HOH A 776      48.633  47.040  49.497  1.00  0.00           O  
+HETATM 2327  H1  HOH A 776      48.026  47.462  48.888  1.00  0.00           H  
+HETATM 2328  H2  HOH A 776      48.692  46.137  49.192  1.00  0.00           H  
+HETATM 2329  O   HOH A 777      10.287  26.298  44.804  1.00  0.00           O  
+HETATM 2330  H1  HOH A 777      11.053  26.864  44.708  1.00  0.00           H  
+HETATM 2331  H2  HOH A 777       9.563  26.808  44.444  1.00  0.00           H  
+HETATM 2332  O   HOH A 778      24.342   7.056  27.777  1.00  0.00           O  
+HETATM 2333  H1  HOH A 778      24.951   6.702  27.128  1.00  0.00           H  
+HETATM 2334  H2  HOH A 778      23.511   6.623  27.590  1.00  0.00           H  
+HETATM 2335  O   HOH A 779      38.086  25.075  46.092  1.00  0.00           O  
+HETATM 2336  H1  HOH A 779      37.895  25.681  46.809  1.00  0.00           H  
+HETATM 2337  H2  HOH A 779      37.689  25.478  45.322  1.00  0.00           H  
+HETATM 2338  O   HOH A 780      14.670  25.725  18.637  1.00  0.00           O  
+HETATM 2339  H1  HOH A 780      14.660  26.394  17.952  1.00  0.00           H  
+HETATM 2340  H2  HOH A 780      15.403  25.157  18.409  1.00  0.00           H  
+HETATM 2341  O   HOH A 781       7.746  36.226  42.015  1.00  0.00           O  
+HETATM 2342  H1  HOH A 781       8.013  36.177  41.097  1.00  0.00           H  
+HETATM 2343  H2  HOH A 781       7.696  37.162  42.202  1.00  0.00           H  
+HETATM 2344  O   HOH A 782      30.020  36.058  20.388  1.00  0.00           O  
+HETATM 2345  H1  HOH A 782      30.303  36.787  19.836  1.00  0.00           H  
+HETATM 2346  H2  HOH A 782      30.812  35.775  20.841  1.00  0.00           H  
+HETATM 2347  O   HOH A 783      49.482  35.565  14.362  1.00  0.00           O  
+HETATM 2348  H1  HOH A 783      48.666  35.545  14.861  1.00  0.00           H  
+HETATM 2349  H2  HOH A 783      50.000  34.844  14.717  1.00  0.00           H  
+HETATM 2350  O   HOH A 784      24.885  30.962  25.217  1.00  0.00           O  
+HETATM 2351  H1  HOH A 784      24.459  31.227  26.032  1.00  0.00           H  
+HETATM 2352  H2  HOH A 784      25.488  30.268  25.474  1.00  0.00           H  
+HETATM 2353  O   HOH A 785      44.056  19.123  20.445  1.00  0.00           O  
+HETATM 2354  H1  HOH A 785      44.269  19.965  20.041  1.00  0.00           H  
+HETATM 2355  H2  HOH A 785      44.162  19.272  21.383  1.00  0.00           H  
+HETATM 2356  O   HOH A 786       3.635  19.810  30.958  1.00  0.00           O  
+HETATM 2357  H1  HOH A 786       4.078  19.157  31.500  1.00  0.00           H  
+HETATM 2358  H2  HOH A 786       2.825  19.385  30.682  1.00  0.00           H  
+HETATM 2359  O   HOH A 787      42.030  49.021   9.716  1.00  0.00           O  
+HETATM 2360  H1  HOH A 787      41.244  49.512   9.477  1.00  0.00           H  
+HETATM 2361  H2  HOH A 787      42.755  49.600   9.488  1.00  0.00           H  
+HETATM 2362  O   HOH A 788      42.792  20.505  25.915  1.00  0.00           O  
+HETATM 2363  H1  HOH A 788      41.954  20.135  25.636  1.00  0.00           H  
+HETATM 2364  H2  HOH A 788      42.673  21.451  25.847  1.00  0.00           H  
+HETATM 2365  O   HOH A 789       1.698  37.965  18.026  1.00  0.00           O  
+HETATM 2366  H1  HOH A 789       1.125  37.627  17.338  1.00  0.00           H  
+HETATM 2367  H2  HOH A 789       1.959  38.831  17.719  1.00  0.00           H  
+HETATM 2368  O   HOH A 790      19.801  45.575   5.682  1.00  0.00           O  
+HETATM 2369  H1  HOH A 790      19.263  46.315   5.964  1.00  0.00           H  
+HETATM 2370  H2  HOH A 790      19.443  44.823   6.151  1.00  0.00           H  
+HETATM 2371  O   HOH A 791      10.954  13.451  12.536  1.00  0.00           O  
+HETATM 2372  H1  HOH A 791      10.414  14.132  12.938  1.00  0.00           H  
+HETATM 2373  H2  HOH A 791      10.379  12.691  12.473  1.00  0.00           H  
+HETATM 2374  O   HOH A 792      32.430  17.781  44.103  1.00  0.00           O  
+HETATM 2375  H1  HOH A 792      31.671  17.325  44.467  1.00  0.00           H  
+HETATM 2376  H2  HOH A 792      32.060  18.515  43.615  1.00  0.00           H  
+HETATM 2377  O   HOH A 793      19.077  37.941  11.675  1.00  0.00           O  
+HETATM 2378  H1  HOH A 793      20.016  38.106  11.588  1.00  0.00           H  
+HETATM 2379  H2  HOH A 793      18.746  38.685  12.173  1.00  0.00           H  
+HETATM 2380  O   HOH A 794       6.145   9.037  43.707  1.00  0.00           O  
+HETATM 2381  H1  HOH A 794       6.933   9.384  44.126  1.00  0.00           H  
+HETATM 2382  H2  HOH A 794       6.106   8.124  43.985  1.00  0.00           H  
+HETATM 2383  O   HOH A 795       7.862  46.917   3.159  1.00  0.00           O  
+HETATM 2384  H1  HOH A 795       7.584  47.651   3.708  1.00  0.00           H  
+HETATM 2385  H2  HOH A 795       7.047  46.511   2.870  1.00  0.00           H  
+HETATM 2386  O   HOH A 796      25.993   3.899  17.079  1.00  0.00           O  
+HETATM 2387  H1  HOH A 796      25.214   3.508  17.475  1.00  0.00           H  
+HETATM 2388  H2  HOH A 796      26.565   4.101  17.818  1.00  0.00           H  
+HETATM 2389  O   HOH A 797      21.937  17.340  31.384  1.00  0.00           O  
+HETATM 2390  H1  HOH A 797      22.461  17.643  32.126  1.00  0.00           H  
+HETATM 2391  H2  HOH A 797      21.046  17.617  31.588  1.00  0.00           H  
+HETATM 2392  O   HOH A 798      34.981  35.106   3.891  1.00  0.00           O  
+HETATM 2393  H1  HOH A 798      34.783  34.312   3.396  1.00  0.00           H  
+HETATM 2394  H2  HOH A 798      34.724  35.822   3.313  1.00  0.00           H  
+HETATM 2395  O   HOH A 799      46.967  32.764  42.668  1.00  0.00           O  
+HETATM 2396  H1  HOH A 799      46.752  32.303  41.857  1.00  0.00           H  
+HETATM 2397  H2  HOH A 799      46.270  33.409  42.771  1.00  0.00           H  
+HETATM 2398  O   HOH A 800      39.012  13.461   7.096  1.00  0.00           O  
+HETATM 2399  H1  HOH A 800      38.509  12.686   6.844  1.00  0.00           H  
+HETATM 2400  H2  HOH A 800      39.810  13.411   6.573  1.00  0.00           H  
+HETATM 2401  O   HOH A 801       8.203  30.704  20.373  1.00  0.00           O  
+HETATM 2402  H1  HOH A 801       7.859  30.020  20.948  1.00  0.00           H  
+HETATM 2403  H2  HOH A 801       7.495  31.342  20.305  1.00  0.00           H  
+HETATM 2404  O   HOH A 802      46.303  38.507   8.775  1.00  0.00           O  
+HETATM 2405  H1  HOH A 802      46.516  39.370   9.131  1.00  0.00           H  
+HETATM 2406  H2  HOH A 802      45.685  38.684   8.068  1.00  0.00           H  
+HETATM 2407  O   HOH A 803      36.402  30.233  19.257  1.00  0.00           O  
+HETATM 2408  H1  HOH A 803      35.497  29.956  19.402  1.00  0.00           H  
+HETATM 2409  H2  HOH A 803      36.929  29.603  19.744  1.00  0.00           H  
+HETATM 2410  O   HOH A 804      12.414  43.206   3.052  1.00  0.00           O  
+HETATM 2411  H1  HOH A 804      13.127  42.588   3.217  1.00  0.00           H  
+HETATM 2412  H2  HOH A 804      12.525  43.464   2.139  1.00  0.00           H  
+HETATM 2413  O   HOH A 805      40.054  39.016  43.847  1.00  0.00           O  
+HETATM 2414  H1  HOH A 805      40.785  39.138  44.454  1.00  0.00           H  
+HETATM 2415  H2  HOH A 805      39.513  39.795  43.962  1.00  0.00           H  
+HETATM 2416  O   HOH A 806      39.828  43.519  28.902  1.00  0.00           O  
+HETATM 2417  H1  HOH A 806      40.180  44.405  28.985  1.00  0.00           H  
+HETATM 2418  H2  HOH A 806      38.894  43.643  28.743  1.00  0.00           H  
+HETATM 2419  O   HOH A 807      27.807   1.027   3.088  1.00  0.00           O  
+HETATM 2420  H1  HOH A 807      27.855   0.170   3.513  1.00  0.00           H  
+HETATM 2421  H2  HOH A 807      28.665   1.144   2.684  1.00  0.00           H  
+HETATM 2422  O   HOH A 808      20.718  27.039  26.802  1.00  0.00           O  
+HETATM 2423  H1  HOH A 808      21.266  27.701  26.379  1.00  0.00           H  
+HETATM 2424  H2  HOH A 808      21.024  26.208  26.444  1.00  0.00           H  
+HETATM 2425  O   HOH A 809      15.864   3.982  44.207  1.00  0.00           O  
+HETATM 2426  H1  HOH A 809      16.666   4.250  44.656  1.00  0.00           H  
+HETATM 2427  H2  HOH A 809      15.227   3.855  44.907  1.00  0.00           H  
+HETATM 2428  O   HOH A 810       7.489  26.389  48.726  1.00  0.00           O  
+HETATM 2429  H1  HOH A 810       7.305  26.814  49.564  1.00  0.00           H  
+HETATM 2430  H2  HOH A 810       7.331  25.461  48.885  1.00  0.00           H  
+HETATM 2431  O   HOH A 811      38.241  14.369  23.454  1.00  0.00           O  
+HETATM 2432  H1  HOH A 811      38.852  13.886  22.898  1.00  0.00           H  
+HETATM 2433  H2  HOH A 811      38.199  15.241  23.065  1.00  0.00           H  
+HETATM 2434  O   HOH A 812      28.542  38.933  21.683  1.00  0.00           O  
+HETATM 2435  H1  HOH A 812      28.048  39.060  22.493  1.00  0.00           H  
+HETATM 2436  H2  HOH A 812      29.316  39.485  21.782  1.00  0.00           H  
+HETATM 2437  O   HOH A 813      44.943  18.926   0.212  1.00  0.00           O  
+HETATM 2438  H1  HOH A 813      44.739  19.857   0.297  1.00  0.00           H  
+HETATM 2439  H2  HOH A 813      45.644  18.773   0.843  1.00  0.00           H  
+HETATM 2440  O   HOH A 814      11.270  40.986   6.911  1.00  0.00           O  
+HETATM 2441  H1  HOH A 814      11.969  40.990   7.565  1.00  0.00           H  
+HETATM 2442  H2  HOH A 814      10.624  41.605   7.244  1.00  0.00           H  
+HETATM 2443  O   HOH A 815       0.590  15.218  25.155  1.00  0.00           O  
+HETATM 2444  H1  HOH A 815       0.586  14.633  24.397  1.00  0.00           H  
+HETATM 2445  H2  HOH A 815       1.053  15.998  24.856  1.00  0.00           H  
+HETATM 2446  O   HOH A 816      44.299   5.399  25.542  1.00  0.00           O  
+HETATM 2447  H1  HOH A 816      45.187   5.244  25.219  1.00  0.00           H  
+HETATM 2448  H2  HOH A 816      43.764   4.738  25.105  1.00  0.00           H  
+HETATM 2449  O   HOH A 817      46.748  11.887  23.908  1.00  0.00           O  
+HETATM 2450  H1  HOH A 817      46.952  12.381  23.113  1.00  0.00           H  
+HETATM 2451  H2  HOH A 817      46.835  10.971  23.652  1.00  0.00           H  
+HETATM 2452  O   HOH A 818      20.090  11.905  39.445  1.00  0.00           O  
+HETATM 2453  H1  HOH A 818      19.747  12.290  40.252  1.00  0.00           H  
+HETATM 2454  H2  HOH A 818      20.958  12.292  39.343  1.00  0.00           H  
+HETATM 2455  O   HOH A 819       9.652  29.609  18.326  1.00  0.00           O  
+HETATM 2456  H1  HOH A 819      10.596  29.760  18.373  1.00  0.00           H  
+HETATM 2457  H2  HOH A 819       9.458  29.055  19.081  1.00  0.00           H  
+HETATM 2458  O   HOH A 820      26.957  23.795   6.142  1.00  0.00           O  
+HETATM 2459  H1  HOH A 820      27.462  24.608   6.167  1.00  0.00           H  
+HETATM 2460  H2  HOH A 820      27.249  23.355   5.346  1.00  0.00           H  
+HETATM 2461  O   HOH A 821      40.657  16.881  14.991  1.00  0.00           O  
+HETATM 2462  H1  HOH A 821      40.884  16.940  15.919  1.00  0.00           H  
+HETATM 2463  H2  HOH A 821      41.480  16.665  14.555  1.00  0.00           H  
+HETATM 2464  O   HOH A 822       8.205  35.544  16.937  1.00  0.00           O  
+HETATM 2465  H1  HOH A 822       7.375  35.973  17.143  1.00  0.00           H  
+HETATM 2466  H2  HOH A 822       7.974  34.630  16.783  1.00  0.00           H  
+HETATM 2467  O   HOH A 823       0.806  11.329  33.314  1.00  0.00           O  
+HETATM 2468  H1  HOH A 823       1.436  10.730  32.912  1.00  0.00           H  
+HETATM 2469  H2  HOH A 823       0.062  11.334  32.715  1.00  0.00           H  
+HETATM 2470  O   HOH A 824      36.996  23.151  43.647  1.00  0.00           O  
+HETATM 2471  H1  HOH A 824      37.465  22.405  43.271  1.00  0.00           H  
+HETATM 2472  H2  HOH A 824      37.549  23.906  43.454  1.00  0.00           H  
+HETATM 2473  O   HOH A 825      23.110  26.786  39.841  1.00  0.00           O  
+HETATM 2474  H1  HOH A 825      23.664  26.859  39.064  1.00  0.00           H  
+HETATM 2475  H2  HOH A 825      23.100  27.666  40.214  1.00  0.00           H  
+HETATM 2476  O   HOH A 826      33.749  42.420  36.860  1.00  0.00           O  
+HETATM 2477  H1  HOH A 826      34.705  42.383  36.867  1.00  0.00           H  
+HETATM 2478  H2  HOH A 826      33.491  41.865  36.126  1.00  0.00           H  
+HETATM 2479  O   HOH A 827      19.538  22.125  40.252  1.00  0.00           O  
+HETATM 2480  H1  HOH A 827      19.338  22.280  41.176  1.00  0.00           H  
+HETATM 2481  H2  HOH A 827      20.470  22.316  40.171  1.00  0.00           H  
+HETATM 2482  O   HOH A 828      31.324  46.078  14.973  1.00  0.00           O  
+HETATM 2483  H1  HOH A 828      31.362  46.846  15.542  1.00  0.00           H  
+HETATM 2484  H2  HOH A 828      31.824  46.327  14.198  1.00  0.00           H  
+HETATM 2485  O   HOH A 829      47.618  15.425  11.801  1.00  0.00           O  
+HETATM 2486  H1  HOH A 829      48.503  15.075  11.902  1.00  0.00           H  
+HETATM 2487  H2  HOH A 829      47.402  15.789  12.657  1.00  0.00           H  
+HETATM 2488  O   HOH A 830       1.306  42.810  28.641  1.00  0.00           O  
+HETATM 2489  H1  HOH A 830       1.841  43.602  28.593  1.00  0.00           H  
+HETATM 2490  H2  HOH A 830       1.842  42.186  29.127  1.00  0.00           H  
+HETATM 2491  O   HOH A 831      44.504  14.528  23.989  1.00  0.00           O  
+HETATM 2492  H1  HOH A 831      45.354  14.629  24.418  1.00  0.00           H  
+HETATM 2493  H2  HOH A 831      43.946  15.183  24.404  1.00  0.00           H  
+HETATM 2494  O   HOH A 832      22.472   6.670  24.711  1.00  0.00           O  
+HETATM 2495  H1  HOH A 832      22.831   7.212  25.414  1.00  0.00           H  
+HETATM 2496  H2  HOH A 832      21.548   6.569  24.932  1.00  0.00           H  
+HETATM 2497  O   HOH A 833      48.312  18.493  36.456  1.00  0.00           O  
+HETATM 2498  H1  HOH A 833      49.254  18.467  36.624  1.00  0.00           H  
+HETATM 2499  H2  HOH A 833      48.225  18.987  35.643  1.00  0.00           H  
+HETATM 2500  O   HOH A 834      45.938  28.285  16.488  1.00  0.00           O  
+HETATM 2501  H1  HOH A 834      46.051  27.464  16.008  1.00  0.00           H  
+HETATM 2502  H2  HOH A 834      46.624  28.272  17.154  1.00  0.00           H  
+HETATM 2503  O   HOH A 835       6.217  44.948  30.390  1.00  0.00           O  
+HETATM 2504  H1  HOH A 835       5.411  44.499  30.135  1.00  0.00           H  
+HETATM 2505  H2  HOH A 835       6.210  44.934  31.345  1.00  0.00           H  
+HETATM 2506  O   HOH A 836      17.963  22.725   3.997  1.00  0.00           O  
+HETATM 2507  H1  HOH A 836      17.237  22.161   3.727  1.00  0.00           H  
+HETATM 2508  H2  HOH A 836      18.679  22.495   3.408  1.00  0.00           H  
+HETATM 2509  O   HOH A 837      45.158  18.668  34.494  1.00  0.00           O  
+HETATM 2510  H1  HOH A 837      45.902  18.692  33.891  1.00  0.00           H  
+HETATM 2511  H2  HOH A 837      44.587  17.986  34.146  1.00  0.00           H  
+HETATM 2512  O   HOH A 838      10.259   1.629  29.640  1.00  0.00           O  
+HETATM 2513  H1  HOH A 838       9.585   1.711  28.965  1.00  0.00           H  
+HETATM 2514  H2  HOH A 838      10.977   1.169  29.210  1.00  0.00           H  
+HETATM 2515  O   HOH A 839      36.427  21.697  34.495  1.00  0.00           O  
+HETATM 2516  H1  HOH A 839      36.153  21.019  33.877  1.00  0.00           H  
+HETATM 2517  H2  HOH A 839      36.079  22.510  34.131  1.00  0.00           H  
+HETATM 2518  O   HOH A 840      43.233   4.973  42.939  1.00  0.00           O  
+HETATM 2519  H1  HOH A 840      43.845   4.307  43.252  1.00  0.00           H  
+HETATM 2520  H2  HOH A 840      43.502   5.775  43.383  1.00  0.00           H  
+HETATM 2521  O   HOH A 841      46.747   9.137  14.735  1.00  0.00           O  
+HETATM 2522  H1  HOH A 841      45.926   9.534  14.444  1.00  0.00           H  
+HETATM 2523  H2  HOH A 841      46.493   8.543  15.439  1.00  0.00           H  
+HETATM 2524  O   HOH A 842      46.824  12.292  44.166  1.00  0.00           O  
+HETATM 2525  H1  HOH A 842      47.407  12.219  44.922  1.00  0.00           H  
+HETATM 2526  H2  HOH A 842      45.987  12.572  44.532  1.00  0.00           H  
+HETATM 2527  O   HOH A 843       9.749  22.599   6.860  1.00  0.00           O  
+HETATM 2528  H1  HOH A 843       9.924  23.407   7.343  1.00  0.00           H  
+HETATM 2529  H2  HOH A 843       9.844  22.842   5.941  1.00  0.00           H  
+HETATM 2530  O   HOH A 844      48.084   2.213  20.654  1.00  0.00           O  
+HETATM 2531  H1  HOH A 844      47.839   3.138  20.634  1.00  0.00           H  
+HETATM 2532  H2  HOH A 844      48.718   2.115  19.946  1.00  0.00           H  
+HETATM 2533  O   HOH A 845      20.685  11.197  34.541  1.00  0.00           O  
+HETATM 2534  H1  HOH A 845      21.317  10.930  35.210  1.00  0.00           H  
+HETATM 2535  H2  HOH A 845      21.205  11.668  33.893  1.00  0.00           H  
+HETATM 2536  O   HOH A 846       9.962   1.878  37.010  1.00  0.00           O  
+HETATM 2537  H1  HOH A 846       9.618   2.611  36.500  1.00  0.00           H  
+HETATM 2538  H2  HOH A 846      10.739   1.594  36.532  1.00  0.00           H  
+HETATM 2539  O   HOH A 847       2.578  26.921  46.341  1.00  0.00           O  
+HETATM 2540  H1  HOH A 847       2.394  26.243  46.992  1.00  0.00           H  
+HETATM 2541  H2  HOH A 847       2.587  27.737  46.838  1.00  0.00           H  
+HETATM 2542  O   HOH A 848      20.485  24.161  12.334  1.00  0.00           O  
+HETATM 2543  H1  HOH A 848      21.328  24.566  12.129  1.00  0.00           H  
+HETATM 2544  H2  HOH A 848      19.863  24.586  11.746  1.00  0.00           H  
+HETATM 2545  O   HOH A 849      17.745   8.515  24.574  1.00  0.00           O  
+HETATM 2546  H1  HOH A 849      16.972   8.889  24.999  1.00  0.00           H  
+HETATM 2547  H2  HOH A 849      17.918   7.708  25.054  1.00  0.00           H  
+HETATM 2548  O   HOH A 850      33.574  19.614  44.778  1.00  0.00           O  
+HETATM 2549  H1  HOH A 850      33.934  19.653  43.892  1.00  0.00           H  
+HETATM 2550  H2  HOH A 850      33.622  20.514  45.098  1.00  0.00           H  
+HETATM 2551  O   HOH A 851      40.312  33.176  40.716  1.00  0.00           O  
+HETATM 2552  H1  HOH A 851      40.052  32.535  41.378  1.00  0.00           H  
+HETATM 2553  H2  HOH A 851      41.263  33.099  40.665  1.00  0.00           H  
+HETATM 2554  O   HOH A 852      48.923  47.609  27.240  1.00  0.00           O  
+HETATM 2555  H1  HOH A 852      48.792  46.826  26.704  1.00  0.00           H  
+HETATM 2556  H2  HOH A 852      48.130  48.126  27.109  1.00  0.00           H  
+HETATM 2557  O   HOH A 853      24.652  16.899  20.132  1.00  0.00           O  
+HETATM 2558  H1  HOH A 853      25.200  16.223  19.734  1.00  0.00           H  
+HETATM 2559  H2  HOH A 853      24.096  17.210  19.419  1.00  0.00           H  
+HETATM 2560  O   HOH A 854       2.622  46.693  40.304  1.00  0.00           O  
+HETATM 2561  H1  HOH A 854       2.908  47.371  40.916  1.00  0.00           H  
+HETATM 2562  H2  HOH A 854       1.749  46.448  40.605  1.00  0.00           H  
+HETATM 2563  O   HOH A 855      48.770  19.048  26.592  1.00  0.00           O  
+HETATM 2564  H1  HOH A 855      49.503  18.984  25.979  1.00  0.00           H  
+HETATM 2565  H2  HOH A 855      48.543  18.141  26.792  1.00  0.00           H  
+HETATM 2566  O   HOH A 856       7.424  21.267   4.658  1.00  0.00           O  
+HETATM 2567  H1  HOH A 856       8.087  21.862   5.009  1.00  0.00           H  
+HETATM 2568  H2  HOH A 856       7.910  20.481   4.415  1.00  0.00           H  
+HETATM 2569  O   HOH A 857      47.461  45.600  15.359  1.00  0.00           O  
+HETATM 2570  H1  HOH A 857      46.997  46.435  15.427  1.00  0.00           H  
+HETATM 2571  H2  HOH A 857      48.177  45.669  15.987  1.00  0.00           H  
+HETATM 2572  O   HOH A 858       8.743  24.275  46.904  1.00  0.00           O  
+HETATM 2573  H1  HOH A 858       8.371  25.129  46.683  1.00  0.00           H  
+HETATM 2574  H2  HOH A 858       8.212  23.647  46.418  1.00  0.00           H  
+HETATM 2575  O   HOH A 859      48.187   0.438  12.227  1.00  0.00           O  
+HETATM 2576  H1  HOH A 859      47.550   1.139  12.369  1.00  0.00           H  
+HETATM 2577  H2  HOH A 859      48.262   0.005  13.075  1.00  0.00           H  
+HETATM 2578  O   HOH A 860      43.778   8.042   1.615  1.00  0.00           O  
+HETATM 2579  H1  HOH A 860      44.410   7.608   2.188  1.00  0.00           H  
+HETATM 2580  H2  HOH A 860      44.080   7.847   0.730  1.00  0.00           H  
+HETATM 2581  O   HOH A 861      18.183  17.728  28.677  1.00  0.00           O  
+HETATM 2582  H1  HOH A 861      18.696  16.986  28.356  1.00  0.00           H  
+HETATM 2583  H2  HOH A 861      18.721  18.494  28.486  1.00  0.00           H  
+HETATM 2584  O   HOH A 862       4.658  13.353   1.444  1.00  0.00           O  
+HETATM 2585  H1  HOH A 862       4.265  14.201   1.653  1.00  0.00           H  
+HETATM 2586  H2  HOH A 862       3.944  12.842   1.068  1.00  0.00           H  
+HETATM 2587  O   HOH A 863       3.536   4.661  49.176  1.00  0.00           O  
+HETATM 2588  H1  HOH A 863       3.483   3.989  48.496  1.00  0.00           H  
+HETATM 2589  H2  HOH A 863       3.063   4.291  49.919  1.00  0.00           H  
+HETATM 2590  O   HOH A 864      25.686  34.602  15.081  1.00  0.00           O  
+HETATM 2591  H1  HOH A 864      26.511  35.088  15.070  1.00  0.00           H  
+HETATM 2592  H2  HOH A 864      25.013  35.271  15.188  1.00  0.00           H  
+HETATM 2593  O   HOH A 865      34.401  43.608  27.522  1.00  0.00           O  
+HETATM 2594  H1  HOH A 865      35.028  43.623  28.246  1.00  0.00           H  
+HETATM 2595  H2  HOH A 865      33.646  44.096  27.846  1.00  0.00           H  
+HETATM 2596  O   HOH A 866      33.795  35.334  36.106  1.00  0.00           O  
+HETATM 2597  H1  HOH A 866      34.387  35.456  35.364  1.00  0.00           H  
+HETATM 2598  H2  HOH A 866      33.717  34.386  36.200  1.00  0.00           H  
+HETATM 2599  O   HOH A 867      48.179  48.434  30.545  1.00  0.00           O  
+HETATM 2600  H1  HOH A 867      47.666  49.133  30.137  1.00  0.00           H  
+HETATM 2601  H2  HOH A 867      48.960  48.359  30.000  1.00  0.00           H  
+HETATM 2602  O   HOH A 868      39.733  47.065  13.868  1.00  0.00           O  
+HETATM 2603  H1  HOH A 868      40.562  46.589  13.812  1.00  0.00           H  
+HETATM 2604  H2  HOH A 868      39.712  47.409  14.759  1.00  0.00           H  
+HETATM 2605  O   HOH A 869      24.338   8.917  35.485  1.00  0.00           O  
+HETATM 2606  H1  HOH A 869      25.110   9.096  36.022  1.00  0.00           H  
+HETATM 2607  H2  HOH A 869      23.618   9.341  35.949  1.00  0.00           H  
+HETATM 2608  O   HOH A 870      47.145  26.330  45.585  1.00  0.00           O  
+HETATM 2609  H1  HOH A 870      47.061  25.666  46.269  1.00  0.00           H  
+HETATM 2610  H2  HOH A 870      47.795  26.943  45.922  1.00  0.00           H  
+HETATM 2611  O   HOH A 871      25.489  42.023  25.920  1.00  0.00           O  
+HETATM 2612  H1  HOH A 871      25.887  41.410  25.302  1.00  0.00           H  
+HETATM 2613  H2  HOH A 871      25.077  42.687  25.370  1.00  0.00           H  
+HETATM 2614  O   HOH A 872       6.296  14.202  35.748  1.00  0.00           O  
+HETATM 2615  H1  HOH A 872       5.808  13.579  35.209  1.00  0.00           H  
+HETATM 2616  H2  HOH A 872       7.060  14.431  35.222  1.00  0.00           H  
+HETATM 2617  O   HOH A 873      21.258  14.752   4.505  1.00  0.00           O  
+HETATM 2618  H1  HOH A 873      22.202  14.817   4.651  1.00  0.00           H  
+HETATM 2619  H2  HOH A 873      21.161  14.054   3.860  1.00  0.00           H  
+HETATM 2620  O   HOH A 874      20.905  17.581  14.608  1.00  0.00           O  
+HETATM 2621  H1  HOH A 874      21.430  18.381  14.560  1.00  0.00           H  
+HETATM 2622  H2  HOH A 874      21.539  16.886  14.772  1.00  0.00           H  
+HETATM 2623  O   HOH A 875      43.742   2.397   7.378  1.00  0.00           O  
+HETATM 2624  H1  HOH A 875      43.610   1.550   6.951  1.00  0.00           H  
+HETATM 2625  H2  HOH A 875      43.106   2.978   6.964  1.00  0.00           H  
+HETATM 2626  O   HOH A 876      34.999  30.040  22.085  1.00  0.00           O  
+HETATM 2627  H1  HOH A 876      35.539  29.300  22.362  1.00  0.00           H  
+HETATM 2628  H2  HOH A 876      35.447  30.809  22.433  1.00  0.00           H  
+HETATM 2629  O   HOH A 877      42.421  27.233  44.436  1.00  0.00           O  
+HETATM 2630  H1  HOH A 877      42.382  27.891  43.741  1.00  0.00           H  
+HETATM 2631  H2  HOH A 877      42.174  26.415  44.009  1.00  0.00           H  
+HETATM 2632  O   HOH A 878       7.368   6.179  21.370  1.00  0.00           O  
+HETATM 2633  H1  HOH A 878       7.095   7.089  21.484  1.00  0.00           H  
+HETATM 2634  H2  HOH A 878       6.552   5.684  21.331  1.00  0.00           H  
+HETATM 2635  O   HOH A 879      49.173  35.358  29.350  1.00  0.00           O  
+HETATM 2636  H1  HOH A 879      48.804  34.499  29.142  1.00  0.00           H  
+HETATM 2637  H2  HOH A 879      48.618  35.696  30.050  1.00  0.00           H  
+HETATM 2638  O   HOH A 880      15.959  33.070  27.095  1.00  0.00           O  
+HETATM 2639  H1  HOH A 880      16.196  32.150  27.212  1.00  0.00           H  
+HETATM 2640  H2  HOH A 880      15.032  33.112  27.326  1.00  0.00           H  
+HETATM 2641  O   HOH A 881      28.336  45.944  36.290  1.00  0.00           O  
+HETATM 2642  H1  HOH A 881      27.687  45.485  36.823  1.00  0.00           H  
+HETATM 2643  H2  HOH A 881      29.140  45.909  36.806  1.00  0.00           H  
+HETATM 2644  O   HOH A 882      45.536  40.543  40.496  1.00  0.00           O  
+HETATM 2645  H1  HOH A 882      44.763  41.091  40.355  1.00  0.00           H  
+HETATM 2646  H2  HOH A 882      45.522  39.916  39.775  1.00  0.00           H  
+HETATM 2647  O   HOH A 883       3.623   8.119  37.292  1.00  0.00           O  
+HETATM 2648  H1  HOH A 883       3.622   7.945  36.350  1.00  0.00           H  
+HETATM 2649  H2  HOH A 883       3.294   9.012  37.373  1.00  0.00           H  
+HETATM 2650  O   HOH A 884      44.864  33.349  39.300  1.00  0.00           O  
+HETATM 2651  H1  HOH A 884      45.270  32.727  38.695  1.00  0.00           H  
+HETATM 2652  H2  HOH A 884      45.336  34.168  39.157  1.00  0.00           H  
+HETATM 2653  O   HOH A 885      42.829  43.341  44.847  1.00  0.00           O  
+HETATM 2654  H1  HOH A 885      42.959  43.442  45.790  1.00  0.00           H  
+HETATM 2655  H2  HOH A 885      42.264  42.576  44.761  1.00  0.00           H  
+HETATM 2656  O   HOH A 886      30.521  41.470  18.726  1.00  0.00           O  
+HETATM 2657  H1  HOH A 886      30.074  40.671  19.006  1.00  0.00           H  
+HETATM 2658  H2  HOH A 886      30.610  41.989  19.523  1.00  0.00           H  
+HETATM 2659  O   HOH A 887      38.519  16.462  19.905  1.00  0.00           O  
+HETATM 2660  H1  HOH A 887      39.308  16.241  19.410  1.00  0.00           H  
+HETATM 2661  H2  HOH A 887      37.800  16.108  19.385  1.00  0.00           H  
+HETATM 2662  O   HOH A 888      24.894  33.533  24.652  1.00  0.00           O  
+HETATM 2663  H1  HOH A 888      24.113  33.629  24.107  1.00  0.00           H  
+HETATM 2664  H2  HOH A 888      25.461  34.256  24.391  1.00  0.00           H  
+HETATM 2665  O   HOH A 889      27.218  30.385  19.119  1.00  0.00           O  
+HETATM 2666  H1  HOH A 889      26.677  29.609  19.271  1.00  0.00           H  
+HETATM 2667  H2  HOH A 889      26.806  30.826  18.378  1.00  0.00           H  
+HETATM 2668  O   HOH A 890      42.941  18.302  48.968  1.00  0.00           O  
+HETATM 2669  H1  HOH A 890      42.357  17.825  48.377  1.00  0.00           H  
+HETATM 2670  H2  HOH A 890      42.937  19.199  48.639  1.00  0.00           H  
+HETATM 2671  O   HOH A 891       8.142  18.799  33.102  1.00  0.00           O  
+HETATM 2672  H1  HOH A 891       8.173  18.212  32.345  1.00  0.00           H  
+HETATM 2673  H2  HOH A 891       9.058  18.936  33.338  1.00  0.00           H  
+HETATM 2674  O   HOH A 892      18.334  37.835   1.819  1.00  0.00           O  
+HETATM 2675  H1  HOH A 892      17.721  38.480   1.465  1.00  0.00           H  
+HETATM 2676  H2  HOH A 892      18.087  37.012   1.401  1.00  0.00           H  
+HETATM 2677  O   HOH A 893      40.431  31.745  13.652  1.00  0.00           O  
+HETATM 2678  H1  HOH A 893      40.731  32.475  14.195  1.00  0.00           H  
+HETATM 2679  H2  HOH A 893      39.527  31.597  13.924  1.00  0.00           H  
+HETATM 2680  O   HOH A 894      22.062  39.697  19.618  1.00  0.00           O  
+HETATM 2681  H1  HOH A 894      21.110  39.661  19.524  1.00  0.00           H  
+HETATM 2682  H2  HOH A 894      22.349  40.309  18.942  1.00  0.00           H  
+HETATM 2683  O   HOH A 895      47.438   1.970   9.491  1.00  0.00           O  
+HETATM 2684  H1  HOH A 895      47.434   2.858   9.133  1.00  0.00           H  
+HETATM 2685  H2  HOH A 895      46.516   1.723   9.533  1.00  0.00           H  
+HETATM 2686  O   HOH A 896      36.207  29.676  40.318  1.00  0.00           O  
+HETATM 2687  H1  HOH A 896      36.550  30.433  39.842  1.00  0.00           H  
+HETATM 2688  H2  HOH A 896      35.258  29.766  40.263  1.00  0.00           H  
+HETATM 2689  O   HOH A 897       5.569  17.249  43.367  1.00  0.00           O  
+HETATM 2690  H1  HOH A 897       4.913  17.762  42.895  1.00  0.00           H  
+HETATM 2691  H2  HOH A 897       6.019  17.884  43.921  1.00  0.00           H  
+HETATM 2692  O   HOH A 898      39.996  29.403  14.394  1.00  0.00           O  
+HETATM 2693  H1  HOH A 898      40.566  28.764  13.966  1.00  0.00           H  
+HETATM 2694  H2  HOH A 898      39.446  28.885  14.978  1.00  0.00           H  
+HETATM 2695  O   HOH A 899      47.901  18.798  30.935  1.00  0.00           O  
+HETATM 2696  H1  HOH A 899      48.096  19.082  30.042  1.00  0.00           H  
+HETATM 2697  H2  HOH A 899      48.115  17.867  30.944  1.00  0.00           H  
+HETATM 2698  O   HOH A 900      22.874  24.632  48.579  1.00  0.00           O  
+HETATM 2699  H1  HOH A 900      22.813  23.911  47.951  1.00  0.00           H  
+HETATM 2700  H2  HOH A 900      22.229  25.269  48.279  1.00  0.00           H  
+HETATM 2701  O   HOH A 901      16.429  11.660  18.540  1.00  0.00           O  
+HETATM 2702  H1  HOH A 901      15.894  12.149  17.915  1.00  0.00           H  
+HETATM 2703  H2  HOH A 901      17.292  11.613  18.135  1.00  0.00           H  
+HETATM 2704  O   HOH A 902      31.629  20.321  17.198  1.00  0.00           O  
+HETATM 2705  H1  HOH A 902      31.596  19.981  18.092  1.00  0.00           H  
+HETATM 2706  H2  HOH A 902      32.538  20.199  16.927  1.00  0.00           H  
+HETATM 2707  O   HOH A 903       8.321   7.357  31.985  1.00  0.00           O  
+HETATM 2708  H1  HOH A 903       8.486   6.570  32.505  1.00  0.00           H  
+HETATM 2709  H2  HOH A 903       7.533   7.739  32.367  1.00  0.00           H  
+HETATM 2710  O   HOH A 904      41.778  14.892  35.181  1.00  0.00           O  
+HETATM 2711  H1  HOH A 904      41.139  15.590  35.036  1.00  0.00           H  
+HETATM 2712  H2  HOH A 904      41.938  14.903  36.123  1.00  0.00           H  
+HETATM 2713  O   HOH A 905      30.349  43.027   7.951  1.00  0.00           O  
+HETATM 2714  H1  HOH A 905      29.620  42.954   7.334  1.00  0.00           H  
+HETATM 2715  H2  HOH A 905      30.892  43.731   7.602  1.00  0.00           H  
+HETATM 2716  O   HOH A 906       0.831  30.870  11.346  1.00  0.00           O  
+HETATM 2717  H1  HOH A 906       1.370  31.458  10.817  1.00  0.00           H  
+HETATM 2718  H2  HOH A 906       1.432  30.186  11.636  1.00  0.00           H  
+HETATM 2719  O   HOH A 907      38.569  46.521   3.447  1.00  0.00           O  
+HETATM 2720  H1  HOH A 907      39.342  46.883   3.882  1.00  0.00           H  
+HETATM 2721  H2  HOH A 907      38.794  45.609   3.274  1.00  0.00           H  
+HETATM 2722  O   HOH A 908      16.141  11.172  25.952  1.00  0.00           O  
+HETATM 2723  H1  HOH A 908      16.418  11.275  26.862  1.00  0.00           H  
+HETATM 2724  H2  HOH A 908      15.188  11.233  25.981  1.00  0.00           H  
+HETATM 2725  O   HOH A 909      21.787   2.717  32.686  1.00  0.00           O  
+HETATM 2726  H1  HOH A 909      21.433   3.309  33.350  1.00  0.00           H  
+HETATM 2727  H2  HOH A 909      21.288   1.910  32.792  1.00  0.00           H  
+HETATM 2728  O   HOH A 910      47.133  12.210   1.151  1.00  0.00           O  
+HETATM 2729  H1  HOH A 910      47.672  12.593   1.843  1.00  0.00           H  
+HETATM 2730  H2  HOH A 910      47.187  12.834   0.429  1.00  0.00           H  
+HETATM 2731  O   HOH A 911      14.830  21.149  19.626  1.00  0.00           O  
+HETATM 2732  H1  HOH A 911      15.165  21.521  20.442  1.00  0.00           H  
+HETATM 2733  H2  HOH A 911      13.917  21.429  19.590  1.00  0.00           H  
+HETATM 2734  O   HOH A 912      41.488  41.004  21.819  1.00  0.00           O  
+HETATM 2735  H1  HOH A 912      41.782  41.899  21.652  1.00  0.00           H  
+HETATM 2736  H2  HOH A 912      41.636  40.871  22.753  1.00  0.00           H  
+HETATM 2737  O   HOH A 913      11.072  12.423   2.201  1.00  0.00           O  
+HETATM 2738  H1  HOH A 913      11.591  12.223   2.981  1.00  0.00           H  
+HETATM 2739  H2  HOH A 913      10.881  11.571   1.813  1.00  0.00           H  
+HETATM 2740  O   HOH A 914      17.301  33.297  42.042  1.00  0.00           O  
+HETATM 2741  H1  HOH A 914      16.715  32.735  42.548  1.00  0.00           H  
+HETATM 2742  H2  HOH A 914      18.168  33.138  42.412  1.00  0.00           H  
+HETATM 2743  O   HOH A 915      14.514  44.094   6.822  1.00  0.00           O  
+HETATM 2744  H1  HOH A 915      15.234  44.291   6.222  1.00  0.00           H  
+HETATM 2745  H2  HOH A 915      14.135  43.284   6.488  1.00  0.00           H  
+HETATM 2746  O   HOH A 916      22.414  36.701  45.538  1.00  0.00           O  
+HETATM 2747  H1  HOH A 916      21.758  36.497  46.205  1.00  0.00           H  
+HETATM 2748  H2  HOH A 916      22.279  36.044  44.857  1.00  0.00           H  
+HETATM 2749  O   HOH A 917      47.005  19.487   8.484  1.00  0.00           O  
+HETATM 2750  H1  HOH A 917      46.668  19.342   9.369  1.00  0.00           H  
+HETATM 2751  H2  HOH A 917      47.108  18.610   8.118  1.00  0.00           H  
+HETATM 2752  O   HOH A 918       8.408  22.176  30.091  1.00  0.00           O  
+HETATM 2753  H1  HOH A 918       8.673  21.465  30.675  1.00  0.00           H  
+HETATM 2754  H2  HOH A 918       8.803  21.957  29.249  1.00  0.00           H  
+HETATM 2755  O   HOH A 919      14.164  42.800  24.798  1.00  0.00           O  
+HETATM 2756  H1  HOH A 919      13.719  42.654  25.633  1.00  0.00           H  
+HETATM 2757  H2  HOH A 919      14.611  41.975  24.616  1.00  0.00           H  
+HETATM 2758  O   HOH A 920       3.619  32.692  23.510  1.00  0.00           O  
+HETATM 2759  H1  HOH A 920       3.469  33.415  22.901  1.00  0.00           H  
+HETATM 2760  H2  HOH A 920       4.440  32.299  23.221  1.00  0.00           H  
+HETATM 2761  O   HOH A 921      48.074   5.496  16.082  1.00  0.00           O  
+HETATM 2762  H1  HOH A 921      47.934   6.122  16.792  1.00  0.00           H  
+HETATM 2763  H2  HOH A 921      48.773   4.926  16.396  1.00  0.00           H  
+HETATM 2764  O   HOH A 922       6.490   7.879  38.519  1.00  0.00           O  
+HETATM 2765  H1  HOH A 922       7.020   7.696  39.296  1.00  0.00           H  
+HETATM 2766  H2  HOH A 922       5.750   8.387  38.847  1.00  0.00           H  
+HETATM 2767  O   HOH A 923       8.353  37.301  32.595  1.00  0.00           O  
+HETATM 2768  H1  HOH A 923       8.160  36.594  33.212  1.00  0.00           H  
+HETATM 2769  H2  HOH A 923       9.185  37.662  32.894  1.00  0.00           H  
+HETATM 2770  O   HOH A 924      19.118  19.033  32.489  1.00  0.00           O  
+HETATM 2771  H1  HOH A 924      20.021  19.228  32.739  1.00  0.00           H  
+HETATM 2772  H2  HOH A 924      19.068  18.078  32.492  1.00  0.00           H  
+HETATM 2773  O   HOH A 925      37.755  27.769  37.018  1.00  0.00           O  
+HETATM 2774  H1  HOH A 925      37.305  26.981  37.324  1.00  0.00           H  
+HETATM 2775  H2  HOH A 925      38.280  27.474  36.276  1.00  0.00           H  
+HETATM 2776  O   HOH A 926      14.237  49.097  17.020  1.00  0.00           O  
+HETATM 2777  H1  HOH A 926      15.149  49.182  17.297  1.00  0.00           H  
+HETATM 2778  H2  HOH A 926      13.968  48.236  17.336  1.00  0.00           H  
+HETATM 2779  O   HOH A 927      13.688  28.157   3.718  1.00  0.00           O  
+HETATM 2780  H1  HOH A 927      13.220  27.587   3.108  1.00  0.00           H  
+HETATM 2781  H2  HOH A 927      13.534  29.041   3.389  1.00  0.00           H  
+HETATM 2782  O   HOH A 928      47.064  15.965  44.172  1.00  0.00           O  
+HETATM 2783  H1  HOH A 928      46.807  16.198  43.279  1.00  0.00           H  
+HETATM 2784  H2  HOH A 928      47.623  16.684  44.458  1.00  0.00           H  
+HETATM 2785  O   HOH A 929       4.002  37.220  12.218  1.00  0.00           O  
+HETATM 2786  H1  HOH A 929       3.352  37.131  11.521  1.00  0.00           H  
+HETATM 2787  H2  HOH A 929       4.546  37.958  11.948  1.00  0.00           H  
+HETATM 2788  O   HOH A 930      24.378   5.575  44.590  1.00  0.00           O  
+HETATM 2789  H1  HOH A 930      25.272   5.296  44.392  1.00  0.00           H  
+HETATM 2790  H2  HOH A 930      24.106   6.078  43.825  1.00  0.00           H  
+HETATM 2791  O   HOH A 931      28.237   6.620  41.782  1.00  0.00           O  
+HETATM 2792  H1  HOH A 931      27.517   7.119  42.167  1.00  0.00           H  
+HETATM 2793  H2  HOH A 931      28.062   5.714  42.029  1.00  0.00           H  
+HETATM 2794  O   HOH A 932      38.593   1.459  46.827  1.00  0.00           O  
+HETATM 2795  H1  HOH A 932      38.430   0.743  47.441  1.00  0.00           H  
+HETATM 2796  H2  HOH A 932      37.753   1.603  46.394  1.00  0.00           H  
+HETATM 2797  O   HOH A 933      20.266  30.580  14.205  1.00  0.00           O  
+HETATM 2798  H1  HOH A 933      19.740  30.658  15.001  1.00  0.00           H  
+HETATM 2799  H2  HOH A 933      19.806  31.112  13.558  1.00  0.00           H  
+HETATM 2800  O   HOH A 934       2.782   3.820  41.183  1.00  0.00           O  
+HETATM 2801  H1  HOH A 934       3.356   3.974  40.433  1.00  0.00           H  
+HETATM 2802  H2  HOH A 934       3.190   3.098  41.656  1.00  0.00           H  
+HETATM 2803  O   HOH A 935      32.224  20.114  47.593  1.00  0.00           O  
+HETATM 2804  H1  HOH A 935      31.718  19.995  46.789  1.00  0.00           H  
+HETATM 2805  H2  HOH A 935      33.053  19.671  47.425  1.00  0.00           H  
+HETATM 2806  O   HOH A 936      49.901  37.036   9.913  1.00  0.00           O  
+HETATM 2807  H1  HOH A 936      49.344  37.145  10.684  1.00  0.00           H  
+HETATM 2808  H2  HOH A 936      49.851  37.875   9.458  1.00  0.00           H  
+HETATM 2809  O   HOH A 937      34.423  25.986  31.574  1.00  0.00           O  
+HETATM 2810  H1  HOH A 937      34.202  25.792  30.663  1.00  0.00           H  
+HETATM 2811  H2  HOH A 937      33.864  26.726  31.806  1.00  0.00           H  
+HETATM 2812  O   HOH A 938      38.630  32.134  18.220  1.00  0.00           O  
+HETATM 2813  H1  HOH A 938      38.388  33.059  18.175  1.00  0.00           H  
+HETATM 2814  H2  HOH A 938      38.794  31.883  17.313  1.00  0.00           H  
+HETATM 2815  O   HOH A 939      29.751  30.936  21.097  1.00  0.00           O  
+HETATM 2816  H1  HOH A 939      30.652  31.088  21.383  1.00  0.00           H  
+HETATM 2817  H2  HOH A 939      29.589  31.612  20.441  1.00  0.00           H  
+HETATM 2818  O   HOH A 940      24.546  33.447  39.324  1.00  0.00           O  
+HETATM 2819  H1  HOH A 940      24.735  32.746  39.948  1.00  0.00           H  
+HETATM 2820  H2  HOH A 940      24.039  34.085  39.824  1.00  0.00           H  
+HETATM 2821  O   HOH A 941      48.952  42.552  33.101  1.00  0.00           O  
+HETATM 2822  H1  HOH A 941      49.886  42.369  33.000  1.00  0.00           H  
+HETATM 2823  H2  HOH A 941      48.578  42.387  32.237  1.00  0.00           H  
+HETATM 2824  O   HOH A 942      10.339  18.432  35.284  1.00  0.00           O  
+HETATM 2825  H1  HOH A 942      11.006  18.335  34.605  1.00  0.00           H  
+HETATM 2826  H2  HOH A 942      10.184  19.374  35.339  1.00  0.00           H  
+HETATM 2827  O   HOH A 943      47.874  19.648  12.697  1.00  0.00           O  
+HETATM 2828  H1  HOH A 943      47.551  19.951  13.546  1.00  0.00           H  
+HETATM 2829  H2  HOH A 943      47.991  18.706  12.804  1.00  0.00           H  
+HETATM 2830  O   HOH A 944      19.941  19.564  26.385  1.00  0.00           O  
+HETATM 2831  H1  HOH A 944      20.418  19.009  25.768  1.00  0.00           H  
+HETATM 2832  H2  HOH A 944      19.256  19.975  25.860  1.00  0.00           H  
+HETATM 2833  O   HOH A 945      33.338  45.226   4.923  1.00  0.00           O  
+HETATM 2834  H1  HOH A 945      33.329  46.168   5.094  1.00  0.00           H  
+HETATM 2835  H2  HOH A 945      32.737  44.857   5.568  1.00  0.00           H  
+HETATM 2836  O   HOH A 946      23.576   7.907  46.302  1.00  0.00           O  
+HETATM 2837  H1  HOH A 946      24.317   8.184  45.764  1.00  0.00           H  
+HETATM 2838  H2  HOH A 946      23.410   7.004  46.038  1.00  0.00           H  
+HETATM 2839  O   HOH A 947      32.554   4.789  32.246  1.00  0.00           O  
+HETATM 2840  H1  HOH A 947      33.255   4.988  32.867  1.00  0.00           H  
+HETATM 2841  H2  HOH A 947      31.786   5.236  32.598  1.00  0.00           H  
+HETATM 2842  O   HOH A 948      22.708  45.710  38.721  1.00  0.00           O  
+HETATM 2843  H1  HOH A 948      22.796  45.481  39.647  1.00  0.00           H  
+HETATM 2844  H2  HOH A 948      23.212  45.043  38.259  1.00  0.00           H  
+HETATM 2845  O   HOH A 949       2.421  45.341  29.881  1.00  0.00           O  
+HETATM 2846  H1  HOH A 949       3.103  45.698  29.311  1.00  0.00           H  
+HETATM 2847  H2  HOH A 949       2.890  44.784  30.499  1.00  0.00           H  
+HETATM 2848  O   HOH A 950      27.453  29.166   2.891  1.00  0.00           O  
+HETATM 2849  H1  HOH A 950      26.666  29.106   3.433  1.00  0.00           H  
+HETATM 2850  H2  HOH A 950      27.126  29.202   1.994  1.00  0.00           H  
+HETATM 2851  O   HOH A 951      12.428  12.280  16.076  1.00  0.00           O  
+HETATM 2852  H1  HOH A 951      11.590  12.467  16.500  1.00  0.00           H  
+HETATM 2853  H2  HOH A 951      12.200  11.748  15.315  1.00  0.00           H  
+HETATM 2854  O   HOH A 952      35.458   4.511   6.096  1.00  0.00           O  
+HETATM 2855  H1  HOH A 952      34.752   4.010   5.687  1.00  0.00           H  
+HETATM 2856  H2  HOH A 952      35.564   5.279   5.536  1.00  0.00           H  
+HETATM 2857  O   HOH A 953      15.658  40.127  32.249  1.00  0.00           O  
+HETATM 2858  H1  HOH A 953      15.388  40.894  32.754  1.00  0.00           H  
+HETATM 2859  H2  HOH A 953      15.237  39.389  32.688  1.00  0.00           H  
+HETATM 2860  O   HOH A 954      33.530  31.896  32.663  1.00  0.00           O  
+HETATM 2861  H1  HOH A 954      33.313  32.714  33.110  1.00  0.00           H  
+HETATM 2862  H2  HOH A 954      32.843  31.287  32.925  1.00  0.00           H  
+HETATM 2863  O   HOH A 955      41.564  20.308  11.757  1.00  0.00           O  
+HETATM 2864  H1  HOH A 955      42.353  19.834  12.019  1.00  0.00           H  
+HETATM 2865  H2  HOH A 955      41.840  21.221  11.698  1.00  0.00           H  
+HETATM 2866  O   HOH A 956       4.513  22.401   5.175  1.00  0.00           O  
+HETATM 2867  H1  HOH A 956       3.964  23.012   5.668  1.00  0.00           H  
+HETATM 2868  H2  HOH A 956       4.278  21.539   5.514  1.00  0.00           H  
+HETATM 2869  O   HOH A 957       2.735  18.107  35.644  1.00  0.00           O  
+HETATM 2870  H1  HOH A 957       3.104  18.729  35.017  1.00  0.00           H  
+HETATM 2871  H2  HOH A 957       2.794  18.551  36.488  1.00  0.00           H  
+HETATM 2872  O   HOH A 958       4.221  39.021  34.058  1.00  0.00           O  
+HETATM 2873  H1  HOH A 958       3.553  38.384  33.804  1.00  0.00           H  
+HETATM 2874  H2  HOH A 958       4.246  39.647  33.337  1.00  0.00           H  
+HETATM 2875  O   HOH A 959      33.623  35.709  38.936  1.00  0.00           O  
+HETATM 2876  H1  HOH A 959      34.138  36.498  38.770  1.00  0.00           H  
+HETATM 2877  H2  HOH A 959      34.206  35.140  39.436  1.00  0.00           H  
+HETATM 2878  O   HOH A 960       3.034  32.992  12.580  1.00  0.00           O  
+HETATM 2879  H1  HOH A 960       2.667  32.915  13.461  1.00  0.00           H  
+HETATM 2880  H2  HOH A 960       3.570  33.783  12.611  1.00  0.00           H  
+HETATM 2881  O   HOH A 961      27.020  18.950   6.055  1.00  0.00           O  
+HETATM 2882  H1  HOH A 961      26.734  18.130   5.650  1.00  0.00           H  
+HETATM 2883  H2  HOH A 961      26.266  19.531   5.982  1.00  0.00           H  
+HETATM 2884  O   HOH A 962      28.353  28.694  23.376  1.00  0.00           O  
+HETATM 2885  H1  HOH A 962      28.313  29.643  23.259  1.00  0.00           H  
+HETATM 2886  H2  HOH A 962      28.720  28.573  24.250  1.00  0.00           H  
+HETATM 2887  O   HOH A 963       4.725  25.102  33.838  1.00  0.00           O  
+HETATM 2888  H1  HOH A 963       5.673  25.075  33.969  1.00  0.00           H  
+HETATM 2889  H2  HOH A 963       4.613  25.145  32.890  1.00  0.00           H  
+HETATM 2890  O   HOH A 964      34.624   6.918  17.733  1.00  0.00           O  
+HETATM 2891  H1  HOH A 964      34.652   7.604  17.065  1.00  0.00           H  
+HETATM 2892  H2  HOH A 964      34.621   6.100  17.239  1.00  0.00           H  
+HETATM 2893  O   HOH A 965       4.909  26.371  47.594  1.00  0.00           O  
+HETATM 2894  H1  HOH A 965       4.909  26.966  46.845  1.00  0.00           H  
+HETATM 2895  H2  HOH A 965       5.446  25.631  47.315  1.00  0.00           H  
+HETATM 2896  O   HOH A 966      19.430  14.718  30.595  1.00  0.00           O  
+HETATM 2897  H1  HOH A 966      20.152  15.302  30.829  1.00  0.00           H  
+HETATM 2898  H2  HOH A 966      19.317  14.838  29.654  1.00  0.00           H  
+HETATM 2899  O   HOH A 967      48.507  11.303  11.749  1.00  0.00           O  
+HETATM 2900  H1  HOH A 967      48.532  10.486  12.246  1.00  0.00           H  
+HETATM 2901  H2  HOH A 967      48.973  11.933  12.296  1.00  0.00           H  
+HETATM 2902  O   HOH A 968      37.128  26.619  24.350  1.00  0.00           O  
+HETATM 2903  H1  HOH A 968      36.389  26.972  24.845  1.00  0.00           H  
+HETATM 2904  H2  HOH A 968      36.798  25.809  23.967  1.00  0.00           H  
+HETATM 2905  O   HOH A 969      25.110  41.448   1.636  1.00  0.00           O  
+HETATM 2906  H1  HOH A 969      25.985  41.399   1.251  1.00  0.00           H  
+HETATM 2907  H2  HOH A 969      24.892  40.545   1.856  1.00  0.00           H  
+HETATM 2908  O   HOH A 970      14.864  11.261  10.906  1.00  0.00           O  
+HETATM 2909  H1  HOH A 970      15.589  10.894  11.414  1.00  0.00           H  
+HETATM 2910  H2  HOH A 970      14.563  12.008  11.421  1.00  0.00           H  
+HETATM 2911  O   HOH A 971      20.548  45.504  21.799  1.00  0.00           O  
+HETATM 2912  H1  HOH A 971      19.918  46.174  22.064  1.00  0.00           H  
+HETATM 2913  H2  HOH A 971      20.088  44.676  21.928  1.00  0.00           H  
+HETATM 2914  O   HOH A 972      21.474  42.285  14.870  1.00  0.00           O  
+HETATM 2915  H1  HOH A 972      20.846  41.567  14.955  1.00  0.00           H  
+HETATM 2916  H2  HOH A 972      22.165  41.937  14.310  1.00  0.00           H  
+HETATM 2917  O   HOH A 973      45.490  17.297  37.032  1.00  0.00           O  
+HETATM 2918  H1  HOH A 973      46.038  17.323  37.817  1.00  0.00           H  
+HETATM 2919  H2  HOH A 973      46.099  17.431  36.308  1.00  0.00           H  
+HETATM 2920  O   HOH A 974      39.857  26.886  10.325  1.00  0.00           O  
+HETATM 2921  H1  HOH A 974      38.909  26.972  10.219  1.00  0.00           H  
+HETATM 2922  H2  HOH A 974      40.160  27.771  10.517  1.00  0.00           H  
+HETATM 2923  O   HOH A 975       2.138   6.529  26.973  1.00  0.00           O  
+HETATM 2924  H1  HOH A 975       2.578   6.006  26.303  1.00  0.00           H  
+HETATM 2925  H2  HOH A 975       1.599   5.903  27.454  1.00  0.00           H  
+HETATM 2926  O   HOH A 976      24.253  25.477   4.365  1.00  0.00           O  
+HETATM 2927  H1  HOH A 976      24.223  25.651   5.306  1.00  0.00           H  
+HETATM 2928  H2  HOH A 976      24.623  24.599   4.293  1.00  0.00           H  
+HETATM 2929  O   HOH A 977       1.716  30.464  32.827  1.00  0.00           O  
+HETATM 2930  H1  HOH A 977       1.049  30.656  32.168  1.00  0.00           H  
+HETATM 2931  H2  HOH A 977       2.446  31.040  32.607  1.00  0.00           H  
+HETATM 2932  O   HOH A 978      39.663  11.150  48.614  1.00  0.00           O  
+HETATM 2933  H1  HOH A 978      40.347  10.485  48.531  1.00  0.00           H  
+HETATM 2934  H2  HOH A 978      40.128  11.983  48.557  1.00  0.00           H  
+HETATM 2935  O   HOH A 979       7.364  47.941  21.230  1.00  0.00           O  
+HETATM 2936  H1  HOH A 979       8.248  48.293  21.343  1.00  0.00           H  
+HETATM 2937  H2  HOH A 979       7.442  47.016  21.458  1.00  0.00           H  
+HETATM 2938  O   HOH A 980      37.087  20.443   0.598  1.00  0.00           O  
+HETATM 2939  H1  HOH A 980      37.594  20.704   1.367  1.00  0.00           H  
+HETATM 2940  H2  HOH A 980      37.093  19.487   0.618  1.00  0.00           H  
+HETATM 2941  O   HOH A 981       6.981  23.459  22.217  1.00  0.00           O  
+HETATM 2942  H1  HOH A 981       7.098  23.401  21.269  1.00  0.00           H  
+HETATM 2943  H2  HOH A 981       6.545  24.298  22.357  1.00  0.00           H  
+HETATM 2944  O   HOH A 982      15.341  34.271  19.524  1.00  0.00           O  
+HETATM 2945  H1  HOH A 982      15.316  33.750  20.327  1.00  0.00           H  
+HETATM 2946  H2  HOH A 982      14.671  34.941  19.651  1.00  0.00           H  
+HETATM 2947  O   HOH A 983      10.809  12.146  46.382  1.00  0.00           O  
+HETATM 2948  H1  HOH A 983      11.170  11.278  46.201  1.00  0.00           H  
+HETATM 2949  H2  HOH A 983       9.864  12.010  46.427  1.00  0.00           H  
+HETATM 2950  O   HOH A 984       8.771   6.779   8.960  1.00  0.00           O  
+HETATM 2951  H1  HOH A 984       9.293   5.980   8.875  1.00  0.00           H  
+HETATM 2952  H2  HOH A 984       9.317   7.370   9.475  1.00  0.00           H  
+HETATM 2953  O   HOH A 985       2.988  35.875  39.245  1.00  0.00           O  
+HETATM 2954  H1  HOH A 985       2.533  36.407  39.898  1.00  0.00           H  
+HETATM 2955  H2  HOH A 985       2.909  36.370  38.432  1.00  0.00           H  
+HETATM 2956  O   HOH A 986      21.351  19.921  29.172  1.00  0.00           O  
+HETATM 2957  H1  HOH A 986      20.422  19.916  28.940  1.00  0.00           H  
+HETATM 2958  H2  HOH A 986      21.799  20.182  28.370  1.00  0.00           H  
+HETATM 2959  O   HOH A 987      45.437  20.292  37.419  1.00  0.00           O  
+HETATM 2960  H1  HOH A 987      45.176  20.649  36.570  1.00  0.00           H  
+HETATM 2961  H2  HOH A 987      46.112  19.648  37.214  1.00  0.00           H  
+HETATM 2962  O   HOH A 988      17.931   8.094  39.114  1.00  0.00           O  
+HETATM 2963  H1  HOH A 988      17.126   8.436  39.504  1.00  0.00           H  
+HETATM 2964  H2  HOH A 988      17.944   7.170  39.357  1.00  0.00           H  
+HETATM 2965  O   HOH A 989      27.889  28.102  17.199  1.00  0.00           O  
+HETATM 2966  H1  HOH A 989      27.791  27.478  17.917  1.00  0.00           H  
+HETATM 2967  H2  HOH A 989      28.616  28.664  17.464  1.00  0.00           H  
+HETATM 2968  O   HOH A 990      37.677  44.955  21.483  1.00  0.00           O  
+HETATM 2969  H1  HOH A 990      37.975  44.072  21.698  1.00  0.00           H  
+HETATM 2970  H2  HOH A 990      37.075  44.835  20.751  1.00  0.00           H  
+HETATM 2971  O   HOH A 991       6.914  22.263  10.184  1.00  0.00           O  
+HETATM 2972  H1  HOH A 991       6.341  22.890   9.742  1.00  0.00           H  
+HETATM 2973  H2  HOH A 991       7.064  22.642  11.049  1.00  0.00           H  
+HETATM 2974  O   HOH A 992      27.064  17.468   0.635  1.00  0.00           O  
+HETATM 2975  H1  HOH A 992      26.555  16.663   0.544  1.00  0.00           H  
+HETATM 2976  H2  HOH A 992      26.416  18.169   0.599  1.00  0.00           H  
+HETATM 2977  O   HOH A 993       4.677  25.666  28.109  1.00  0.00           O  
+HETATM 2978  H1  HOH A 993       5.003  25.998  27.273  1.00  0.00           H  
+HETATM 2979  H2  HOH A 993       4.942  24.749  28.126  1.00  0.00           H  
+HETATM 2980  O   HOH A 994       7.990  28.113  30.593  1.00  0.00           O  
+HETATM 2981  H1  HOH A 994       8.873  27.747  30.653  1.00  0.00           H  
+HETATM 2982  H2  HOH A 994       7.873  28.595  31.410  1.00  0.00           H  
+HETATM 2983  O   HOH A 995      26.720  11.533  18.898  1.00  0.00           O  
+HETATM 2984  H1  HOH A 995      26.049  11.602  18.219  1.00  0.00           H  
+HETATM 2985  H2  HOH A 995      27.522  11.837  18.477  1.00  0.00           H  
+HETATM 2986  O   HOH A 996      15.543  41.468  13.907  1.00  0.00           O  
+HETATM 2987  H1  HOH A 996      16.001  41.156  13.126  1.00  0.00           H  
+HETATM 2988  H2  HOH A 996      14.616  41.381  13.694  1.00  0.00           H  
+HETATM 2989  O   HOH A 997      45.367  22.636  41.311  1.00  0.00           O  
+HETATM 2990  H1  HOH A 997      46.300  22.468  41.176  1.00  0.00           H  
+HETATM 2991  H2  HOH A 997      44.947  22.322  40.512  1.00  0.00           H  
+HETATM 2992  O   HOH A 998      44.788  35.783  31.272  1.00  0.00           O  
+HETATM 2993  H1  HOH A 998      44.084  35.846  30.627  1.00  0.00           H  
+HETATM 2994  H2  HOH A 998      45.523  36.246  30.874  1.00  0.00           H  
+HETATM 2995  O   HOH A 999      49.012  34.429   3.015  1.00  0.00           O  
+HETATM 2996  H1  HOH A 999      48.678  33.756   2.422  1.00  0.00           H  
+HETATM 2997  H2  HOH A 999      49.811  34.053   3.381  1.00  0.00           H  
+HETATM 2998  O   HOH A1000      14.621  47.950  33.963  1.00  0.00           O  
+HETATM 2999  H1  HOH A1000      15.556  47.981  33.760  1.00  0.00           H  
+HETATM 3000  H2  HOH A1000      14.188  48.178  33.142  1.00  0.00           H  
+HETATM 3001  O   HOH A1001      38.530  31.297  34.589  1.00  0.00           O  
+HETATM 3002  H1  HOH A1001      39.245  31.393  33.960  1.00  0.00           H  
+HETATM 3003  H2  HOH A1001      37.975  30.612  34.221  1.00  0.00           H  
+HETATM 3004  O   HOH A1002      11.427   6.378  17.630  1.00  0.00           O  
+HETATM 3005  H1  HOH A1002      11.934   5.591  17.832  1.00  0.00           H  
+HETATM 3006  H2  HOH A1002      11.528   6.934  18.400  1.00  0.00           H  
+HETATM 3007  O   HOH A1003      25.470   0.853  26.518  1.00  0.00           O  
+HETATM 3008  H1  HOH A1003      25.395   1.360  27.326  1.00  0.00           H  
+HETATM 3009  H2  HOH A1003      24.949   1.337  25.880  1.00  0.00           H  
+HETATM 3010  O   HOH A1004      44.358  33.493  17.591  1.00  0.00           O  
+HETATM 3011  H1  HOH A1004      44.023  32.687  17.196  1.00  0.00           H  
+HETATM 3012  H2  HOH A1004      45.106  33.211  18.115  1.00  0.00           H  
+HETATM 3013  O   HOH A1005      39.339  18.161  36.351  1.00  0.00           O  
+HETATM 3014  H1  HOH A1005      39.070  17.746  37.170  1.00  0.00           H  
+HETATM 3015  H2  HOH A1005      40.042  18.758  36.602  1.00  0.00           H  
+HETATM 3016  O   HOH A1006      19.784  44.582  16.458  1.00  0.00           O  
+HETATM 3017  H1  HOH A1006      20.494  45.012  15.981  1.00  0.00           H  
+HETATM 3018  H2  HOH A1006      19.678  43.737  16.024  1.00  0.00           H  
+HETATM 3019  O   HOH A1007      10.990  44.441  28.218  1.00  0.00           O  
+HETATM 3020  H1  HOH A1007      11.195  43.703  28.791  1.00  0.00           H  
+HETATM 3021  H2  HOH A1007      10.583  45.087  28.792  1.00  0.00           H  
+HETATM 3022  O   HOH A1008      34.288  41.400   2.723  1.00  0.00           O  
+HETATM 3023  H1  HOH A1008      34.436  40.455   2.695  1.00  0.00           H  
+HETATM 3024  H2  HOH A1008      34.321  41.676   1.809  1.00  0.00           H  
+HETATM 3025  O   HOH A1009      49.206  49.302  41.341  1.00  0.00           O  
+HETATM 3026  H1  HOH A1009      48.761  49.953  41.884  1.00  0.00           H  
+HETATM 3027  H2  HOH A1009      49.876  48.929  41.911  1.00  0.00           H  
+HETATM 3028  O   HOH A1010      40.539  41.039  38.151  1.00  0.00           O  
+HETATM 3029  H1  HOH A1010      39.832  41.451  37.653  1.00  0.00           H  
+HETATM 3030  H2  HOH A1010      41.340  41.335  37.722  1.00  0.00           H  
+HETATM 3031  O   HOH A1011       1.010  39.947  28.635  1.00  0.00           O  
+HETATM 3032  H1  HOH A1011       1.775  40.169  28.103  1.00  0.00           H  
+HETATM 3033  H2  HOH A1011       1.182  39.061  28.947  1.00  0.00           H  
+HETATM 3034  O   HOH A1012      49.720  43.120  24.185  1.00  0.00           O  
+HETATM 3035  H1  HOH A1012      49.748  42.916  23.250  1.00  0.00           H  
+HETATM 3036  H2  HOH A1012      48.819  43.398  24.344  1.00  0.00           H  
+HETATM 3037  O   HOH A1013      37.634  40.802  39.496  1.00  0.00           O  
+HETATM 3038  H1  HOH A1013      37.408  39.992  39.954  1.00  0.00           H  
+HETATM 3039  H2  HOH A1013      38.583  40.870  39.582  1.00  0.00           H  
+HETATM 3040  O   HOH A1014      18.131  34.259  15.777  1.00  0.00           O  
+HETATM 3041  H1  HOH A1014      18.312  34.737  16.587  1.00  0.00           H  
+HETATM 3042  H2  HOH A1014      17.331  33.769  15.961  1.00  0.00           H  
+HETATM 3043  O   HOH A1015      46.095   5.170  48.188  1.00  0.00           O  
+HETATM 3044  H1  HOH A1015      47.030   5.310  48.034  1.00  0.00           H  
+HETATM 3045  H2  HOH A1015      45.661   5.834  47.656  1.00  0.00           H  
+HETATM 3046  O   HOH A1016      47.854  11.464  17.569  1.00  0.00           O  
+HETATM 3047  H1  HOH A1016      46.954  11.776  17.466  1.00  0.00           H  
+HETATM 3048  H2  HOH A1016      48.323  11.831  16.822  1.00  0.00           H  
+HETATM 3049  O   HOH A1017      14.573  22.744  34.903  1.00  0.00           O  
+HETATM 3050  H1  HOH A1017      15.212  22.553  34.216  1.00  0.00           H  
+HETATM 3051  H2  HOH A1017      13.768  22.322  34.608  1.00  0.00           H  
+HETATM 3052  O   HOH A1018      47.040  15.538  15.727  1.00  0.00           O  
+HETATM 3053  H1  HOH A1018      47.116  16.072  14.936  1.00  0.00           H  
+HETATM 3054  H2  HOH A1018      47.012  14.638  15.409  1.00  0.00           H  
+HETATM 3055  O   HOH A1019      49.131  25.861  17.631  1.00  0.00           O  
+HETATM 3056  H1  HOH A1019      48.599  25.524  16.910  1.00  0.00           H  
+HETATM 3057  H2  HOH A1019      48.794  25.420  18.408  1.00  0.00           H  
+HETATM 3058  O   HOH A1020       4.033  44.625  35.493  1.00  0.00           O  
+HETATM 3059  H1  HOH A1020       4.046  44.159  34.657  1.00  0.00           H  
+HETATM 3060  H2  HOH A1020       3.113  44.640  35.748  1.00  0.00           H  
+HETATM 3061  O   HOH A1021      37.973  46.358   9.636  1.00  0.00           O  
+HETATM 3062  H1  HOH A1021      37.824  47.247   9.959  1.00  0.00           H  
+HETATM 3063  H2  HOH A1021      38.912  46.319   9.462  1.00  0.00           H  
+HETATM 3064  O   HOH A1022      35.859  39.993   9.841  1.00  0.00           O  
+HETATM 3065  H1  HOH A1022      35.806  39.289   9.195  1.00  0.00           H  
+HETATM 3066  H2  HOH A1022      36.781  40.023  10.091  1.00  0.00           H  
+HETATM 3067  O   HOH A1023      27.164  18.385  27.109  1.00  0.00           O  
+HETATM 3068  H1  HOH A1023      27.541  18.734  27.917  1.00  0.00           H  
+HETATM 3069  H2  HOH A1023      26.388  17.905  27.391  1.00  0.00           H  
+HETATM 3070  O   HOH A1024      43.009   0.618  37.643  1.00  0.00           O  
+HETATM 3071  H1  HOH A1024      43.436   0.145  38.357  1.00  0.00           H  
+HETATM 3072  H2  HOH A1024      42.813   1.479  38.007  1.00  0.00           H  
+END
\ No newline at end of file
diff --git a/examples/water_pol_1024/water2.pdb b/examples/water_pol_1024/water2.pdb
new file mode 100644
index 000000000..fbe805952
--- /dev/null
+++ b/examples/water_pol_1024/water2.pdb
@@ -0,0 +1,9 @@
+CRYST1   31.289   31.289   31.289  90.00  90.00  90.00 P 1           1
+MODEL        1
+HETATM    1  O   HOH A   1       1.562  24.460  21.149  1.00  0.00           O  
+HETATM    2  H1  HOH A   1       2.439  24.438  21.532  1.00  0.00           H  
+HETATM    3  H2  HOH A   1       0.983  24.178  21.854  1.00  0.00           H  
+HETATM    4  O   HOH A   2       4.788  24.609   0.994  1.00  0.00           O  
+HETATM    5  H1  HOH A   2       4.026  25.138   1.231  1.00  0.00           H  
+HETATM    6  H2  HOH A   2       4.462  23.712   0.970  1.00  0.00           H  
+END
diff --git a/mkdocs.yml b/mkdocs.yml
index 14a7a7497..6833919a7 100644
--- a/mkdocs.yml
+++ b/mkdocs.yml
@@ -1,9 +1,32 @@
 site_name: DMFF
 nav:
-  - Home: 'index.md'
-  - About: 'about.md'
-  - 'User Guide':
-    - 'tutorial': 'tutorial.md'
-  - 'Modules':
-    - 'ADMP':
+  - 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
+    
+  - Developer Guide:
+    - 1. Introduction: dev_guide/introduction.md
+    - 2. Architecture: dev_guide/arch.md
+    - 3. Convention: dev_guide/convention.md
+  - Modules:
+    - ADMP: 
+      - Introduction: admp/readme.md
+      - Frontends: admp/frontend.md
+  - About: about.md
+
 theme: readthedocs
+
+markdown_extensions:
+  - pymdownx.arithmatex:
+      generic: true
+
+extra_javascript:
+  - javascripts/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/tests/data/angle1.pdb b/tests/data/angle1.pdb
new file mode 100644
index 000000000..79871216a
--- /dev/null
+++ b/tests/data/angle1.pdb
@@ -0,0 +1,5 @@
+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   1.000  1.00  0.00           N
+HETATM    3  N3  LIG A   1       1.000   1.000   1.000  1.00  0.00           N
+CONECT    1    2
+CONECT    2    3
\ No newline at end of file
diff --git a/tests/data/angle1.xml b/tests/data/angle1.xml
new file mode 100644
index 000000000..11745ef62
--- /dev/null
+++ b/tests/data/angle1.xml
@@ -0,0 +1,19 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+        <Type element="N" name="n3" class="n3" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+            <Atom name="N3" type="n3"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+            <Bond atomName1="N2" atomName2="N3"/>
+        </Residue>
+    </Residues>
+    <HarmonicAngleForce>
+        <Angle type1="n1" type2="n2" type3="n3" angle="1.8242181341844732" k="836.8"/>
+    </HarmonicAngleForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/bond1.pdb b/tests/data/bond1.pdb
new file mode 100644
index 000000000..7876005a9
--- /dev/null
+++ b/tests/data/bond1.pdb
@@ -0,0 +1,3 @@
+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   1.000  1.00  0.00           N
+CONECT    1    2
\ No newline at end of file
diff --git a/tests/data/bond1.xml b/tests/data/bond1.xml
new file mode 100644
index 000000000..68027cd06
--- /dev/null
+++ b/tests/data/bond1.xml
@@ -0,0 +1,16 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+        </Residue>
+    </Residues>
+    <HarmonicBondForce>
+        <Bond type1="n1" type2="n2" length="0.09572" k="462750.4"/>
+    </HarmonicBondForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/coul2.xml b/tests/data/coul2.xml
new file mode 100644
index 000000000..71a89f8c0
--- /dev/null
+++ b/tests/data/coul2.xml
@@ -0,0 +1,17 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+        </Residue>
+    </Residues>
+    <NonbondedForce coulomb14scale="0.8333333333333334" lj14scale="0.5">
+        <Atom type="n1" charge="1.0" sigma="1.0" epsilon="0.0"/>
+        <Atom type="n2" charge="-1.0" sigma="1.0" epsilon="0.0"/>
+    </NonbondedForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/coul3-res.xml b/tests/data/coul3-res.xml
new file mode 100644
index 000000000..ede2cca99
--- /dev/null
+++ b/tests/data/coul3-res.xml
@@ -0,0 +1,30 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+        <Type element="N" name="n3" class="n3" mass="14.01"/>
+        <Type element="N" name="n4" class="n4" mass="14.01"/>
+        <Type element="N" name="n5" class="n4" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1" charge="0.5"/>
+            <Atom name="N2" type="n2" charge="0.2"/>
+            <Atom name="N3" type="n3" charge="0.0"/>
+            <Atom name="N4" type="n4" charge="-0.2"/>
+            <Atom name="N5" type="n5" charge="-0.5"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+            <Bond atomName1="N2" atomName2="N3"/>
+            <Bond atomName1="N3" atomName2="N4"/>
+            <Bond atomName1="N4" atomName2="N5"/>
+        </Residue>
+    </Residues>
+    <NonbondedForce coulomb14scale="0.8333333333333334" lj14scale="0.5">
+        <UseAttributeFromResidue name="charge"/>
+        <Atom type="n1" sigma="1.0" epsilon="0.0"/>
+        <Atom type="n2" sigma="1.0" epsilon="0.0"/>
+        <Atom type="n3" sigma="1.0" epsilon="0.0"/>
+        <Atom type="n4" sigma="1.0" epsilon="0.0"/>
+        <Atom type="n5" sigma="1.0" epsilon="0.0"/>
+    </NonbondedForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/coul3.xml b/tests/data/coul3.xml
new file mode 100644
index 000000000..c101513b9
--- /dev/null
+++ b/tests/data/coul3.xml
@@ -0,0 +1,29 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+        <Type element="N" name="n3" class="n3" mass="14.01"/>
+        <Type element="N" name="n4" class="n4" mass="14.01"/>
+        <Type element="N" name="n5" class="n4" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+            <Atom name="N3" type="n3"/>
+            <Atom name="N4" type="n4"/>
+            <Atom name="N5" type="n5"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+            <Bond atomName1="N2" atomName2="N3"/>
+            <Bond atomName1="N3" atomName2="N4"/>
+            <Bond atomName1="N4" atomName2="N5"/>
+        </Residue>
+    </Residues>
+    <NonbondedForce coulomb14scale="0.8333333333333334" lj14scale="0.5">
+        <Atom type="n1" charge="0.5" sigma="1.0" epsilon="0.0"/>
+        <Atom type="n2" charge="0.2" sigma="1.0" epsilon="0.0"/>
+        <Atom type="n3" charge="0.0" sigma="1.0" epsilon="0.0"/>
+        <Atom type="n4" charge="-0.2" sigma="1.0" epsilon="0.0"/>
+        <Atom type="n5" charge="-0.5" sigma="1.0" epsilon="0.0"/>
+    </NonbondedForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/gaff-2.11.xml b/tests/data/gaff-2.11.xml
new file mode 100644
index 000000000..335d5f240
--- /dev/null
+++ b/tests/data/gaff-2.11.xml
@@ -0,0 +1,7469 @@
+<ForceField>
+  <AtomTypes>
+    <Type element="C" name="c" class="c" mass="12.01"/>
+    <Type element="C" name="cs" class="cs" mass="12.01"/>
+    <Type element="C" name="c1" class="c1" mass="12.01"/>
+    <Type element="C" name="c2" class="c2" mass="12.01"/>
+    <Type element="C" name="c3" class="c3" mass="12.01"/>
+    <Type element="C" name="ca" class="ca" mass="12.01"/>
+    <Type element="C" name="cp" class="cp" mass="12.01"/>
+    <Type element="C" name="cq" class="cq" mass="12.01"/>
+    <Type element="C" name="cc" class="cc" mass="12.01"/>
+    <Type element="C" name="cd" class="cd" mass="12.01"/>
+    <Type element="C" name="ce" class="ce" mass="12.01"/>
+    <Type element="C" name="cf" class="cf" mass="12.01"/>
+    <Type element="C" name="cg" class="cg" mass="12.01"/>
+    <Type element="C" name="ch" class="ch" mass="12.01"/>
+    <Type element="C" name="cx" class="cx" mass="12.01"/>
+    <Type element="C" name="cy" class="cy" mass="12.01"/>
+    <Type element="C" name="cu" class="cu" mass="12.01"/>
+    <Type element="C" name="cv" class="cv" mass="12.01"/>
+    <Type element="C" name="cz" class="cz" mass="12.01"/>
+    <Type element="H" name="h1" class="h1" mass="1.008"/>
+    <Type element="H" name="h2" class="h2" mass="1.008"/>
+    <Type element="H" name="h3" class="h3" mass="1.008"/>
+    <Type element="H" name="h4" class="h4" mass="1.008"/>
+    <Type element="H" name="h5" class="h5" mass="1.008"/>
+    <Type element="H" name="ha" class="ha" mass="1.008"/>
+    <Type element="H" name="hc" class="hc" mass="1.008"/>
+    <Type element="H" name="hn" class="hn" mass="1.008"/>
+    <Type element="H" name="ho" class="ho" mass="1.008"/>
+    <Type element="H" name="hp" class="hp" mass="1.008"/>
+    <Type element="H" name="hs" class="hs" mass="1.008"/>
+    <Type element="H" name="hw" class="hw" mass="1.008"/>
+    <Type element="H" name="hx" class="hx" mass="1.008"/>
+    <Type element="F" name="f" class="f" mass="19.0"/>
+    <Type element="Cl" name="cl" class="cl" mass="35.45"/>
+    <Type element="Br" name="br" class="br" mass="79.9"/>
+    <Type element="I" name="i" class="i" mass="126.9"/>
+    <Type element="N" name="n" class="n" mass="14.01"/>
+    <Type element="N" name="n1" class="n1" mass="14.01"/>
+    <Type element="N" name="n2" class="n2" mass="14.01"/>
+    <Type element="N" name="n3" class="n3" mass="14.01"/>
+    <Type element="N" name="n4" class="n4" mass="14.01"/>
+    <Type element="N" name="na" class="na" mass="14.01"/>
+    <Type element="N" name="nb" class="nb" mass="14.01"/>
+    <Type element="N" name="nc" class="nc" mass="14.01"/>
+    <Type element="N" name="nd" class="nd" mass="14.01"/>
+    <Type element="N" name="ne" class="ne" mass="14.01"/>
+    <Type element="N" name="nf" class="nf" mass="14.01"/>
+    <Type element="N" name="nh" class="nh" mass="14.01"/>
+    <Type element="N" name="no" class="no" mass="14.01"/>
+    <Type element="N" name="ns" class="ns" mass="14.01"/>
+    <Type element="N" name="nt" class="nt" mass="14.01"/>
+    <Type element="N" name="nx" class="nx" mass="14.01"/>
+    <Type element="N" name="ny" class="ny" mass="14.01"/>
+    <Type element="N" name="nz" class="nz" mass="14.01"/>
+    <Type element="N" name="n+" class="n+" mass="14.01"/>
+    <Type element="N" name="nu" class="nu" mass="14.01"/>
+    <Type element="N" name="nv" class="nv" mass="14.01"/>
+    <Type element="N" name="n7" class="n7" mass="14.01"/>
+    <Type element="N" name="n8" class="n8" mass="14.01"/>
+    <Type element="N" name="n9" class="n9" mass="14.01"/>
+    <Type element="N" name="ni" class="ni" mass="14.01"/>
+    <Type element="N" name="nj" class="nj" mass="14.01"/>
+    <Type element="N" name="nk" class="nk" mass="14.01"/>
+    <Type element="N" name="nl" class="nl" mass="14.01"/>
+    <Type element="N" name="nm" class="nm" mass="14.01"/>
+    <Type element="N" name="nn" class="nn" mass="14.01"/>
+    <Type element="N" name="np" class="np" mass="14.01"/>
+    <Type element="N" name="nq" class="nq" mass="14.01"/>
+    <Type element="N" name="n5" class="n5" mass="14.01"/>
+    <Type element="N" name="n6" class="n6" mass="14.01"/>
+    <Type element="O" name="o" class="o" mass="16.0"/>
+    <Type element="O" name="oh" class="oh" mass="16.0"/>
+    <Type element="O" name="op" class="op" mass="16.0"/>
+    <Type element="O" name="oq" class="oq" mass="16.0"/>
+    <Type element="O" name="os" class="os" mass="16.0"/>
+    <Type element="O" name="ow" class="ow" mass="16.0"/>
+    <Type element="P" name="p2" class="p2" mass="30.97"/>
+    <Type element="P" name="p3" class="p3" mass="30.97"/>
+    <Type element="P" name="p4" class="p4" mass="30.97"/>
+    <Type element="P" name="p5" class="p5" mass="30.97"/>
+    <Type element="P" name="pb" class="pb" mass="30.97"/>
+    <Type element="P" name="pc" class="pc" mass="30.97"/>
+    <Type element="P" name="pd" class="pd" mass="30.97"/>
+    <Type element="P" name="pe" class="pe" mass="30.97"/>
+    <Type element="P" name="pf" class="pf" mass="30.97"/>
+    <Type element="P" name="px" class="px" mass="30.97"/>
+    <Type element="P" name="py" class="py" mass="30.97"/>
+    <Type element="S" name="s" class="s" mass="32.06"/>
+    <Type element="S" name="s2" class="s2" mass="32.06"/>
+    <Type element="S" name="s4" class="s4" mass="32.06"/>
+    <Type element="S" name="s6" class="s6" mass="32.06"/>
+    <Type element="S" name="sh" class="sh" mass="32.06"/>
+    <Type element="S" name="sp" class="sp" mass="32.06"/>
+    <Type element="S" name="sq" class="sq" mass="32.06"/>
+    <Type element="S" name="ss" class="ss" mass="32.06"/>
+    <Type element="S" name="sx" class="sx" mass="32.06"/>
+    <Type element="S" name="sy" class="sy" mass="32.06"/>
+  </AtomTypes>
+  <HarmonicBondForce>
+    <Bond type1="ow" type2="hw" length="0.09572000000000001" k="462750.3999999999"/>
+    <Bond type1="hw" type2="hw" length="0.15136000000000002" k="462750.3999999999"/>
+    <Bond type1="br" type2="br" length="0.2542" k="67780.79999999999"/>
+    <Bond type1="br" type2="c1" length="0.1787" k="189953.59999999998"/>
+    <Bond type1="br" type2="c2" length="0.18930000000000002" k="141335.52"/>
+    <Bond type1="br" type2="c" length="0.1946" k="122591.19999999998"/>
+    <Bond type1="br" type2="c3" length="0.1978" k="112716.95999999996"/>
+    <Bond type1="br" type2="ca" length="0.1908" k="135728.95999999996"/>
+    <Bond type1="br" type2="cc" length="0.1885" k="144347.99999999997"/>
+    <Bond type1="br" type2="cx" length="0.1937" k="125519.99999999997"/>
+    <Bond type1="br" type2="n1" length="0.18600000000000003" k="118407.19999999998"/>
+    <Bond type1="br" type2="n2" length="0.20379999999999998" k="74056.79999999999"/>
+    <Bond type1="br" type2="n" length="0.18730000000000002" k="114223.19999999998"/>
+    <Bond type1="br" type2="n3" length="0.1952" k="92382.71999999999"/>
+    <Bond type1="br" type2="n4" length="0.1926" k="98993.43999999997"/>
+    <Bond type1="br" type2="na" length="0.2002" k="81169.59999999999"/>
+    <Bond type1="br" type2="nh" length="0.19440000000000002" k="94391.03999999998"/>
+    <Bond type1="br" type2="no" length="0.2101" k="63345.75999999999"/>
+    <Bond type1="br" type2="o" length="0.18000000000000002" k="162004.47999999995"/>
+    <Bond type1="br" type2="oh" length="0.18660000000000002" k="134641.11999999997"/>
+    <Bond type1="br" type2="os" length="0.1887" k="127109.91999999998"/>
+    <Bond type1="br" type2="p2" length="0.221" k="111378.07999999997"/>
+    <Bond type1="br" type2="p3" length="0.2231" k="106106.23999999998"/>
+    <Bond type1="br" type2="p4" length="0.2171" k="122089.11999999998"/>
+    <Bond type1="br" type2="p5" length="0.21960000000000002" k="115059.99999999997"/>
+    <Bond type1="br" type2="s" length="0.22200000000000003" k="141586.55999999997"/>
+    <Bond type1="br" type2="s4" length="0.23410000000000003" k="107779.83999999998"/>
+    <Bond type1="br" type2="s6" length="0.2214" k="143594.87999999998"/>
+    <Bond type1="br" type2="sh" length="0.2209" k="145268.47999999998"/>
+    <Bond type1="br" type2="ss" length="0.2203" k="147276.79999999996"/>
+    <Bond type1="c1" type2="c1" length="0.1198" k="700652.6399999998"/>
+    <Bond type1="c1" type2="c2" length="0.1307" k="448441.1199999999"/>
+    <Bond type1="c1" type2="c3" length="0.14670000000000002" k="247609.11999999994"/>
+    <Bond type1="c1" type2="ca" length="0.144" k="272462.07999999996"/>
+    <Bond type1="c1" type2="ce" length="0.1315" k="434048.16"/>
+    <Bond type1="c1" type2="cg" length="0.1216" k="650026.2399999999"/>
+    <Bond type1="c1" type2="ch" length="0.12190000000000001" k="640486.7199999999"/>
+    <Bond type1="c1" type2="cl" length="0.16310000000000002" k="218823.19999999995"/>
+    <Bond type1="c1" type2="cx" length="0.14450000000000002" k="267692.31999999995"/>
+    <Bond type1="c1" type2="f" length="0.127" k="403504.9599999999"/>
+    <Bond type1="c1" type2="ha" length="0.1067" k="362920.1599999999"/>
+    <Bond type1="c1" type2="hc" length="0.10600000000000001" k="375053.7599999999"/>
+    <Bond type1="c1" type2="i" length="0.19890000000000002" k="128448.79999999997"/>
+    <Bond type1="c1" type2="n1" length="0.11530000000000001" k="746007.1999999998"/>
+    <Bond type1="c1" type2="n2" length="0.11970000000000001" k="616554.2399999999"/>
+    <Bond type1="c1" type2="n3" length="0.13470000000000001" k="335556.79999999993"/>
+    <Bond type1="c1" type2="n4" length="0.14170000000000002" k="259073.27999999997"/>
+    <Bond type1="c1" type2="n" length="0.133" k="358903.5199999999"/>
+    <Bond type1="c1" type2="na" length="0.13620000000000002" k="317565.5999999999"/>
+    <Bond type1="c1" type2="ne" length="0.1202" k="602914.3999999999"/>
+    <Bond type1="c1" type2="nf" length="0.1202" k="602914.3999999999"/>
+    <Bond type1="c1" type2="nh" length="0.1342" k="342251.19999999995"/>
+    <Bond type1="c1" type2="no" length="0.1405" k="270704.79999999993"/>
+    <Bond type1="c1" type2="o" length="0.1172" k="665255.9999999999"/>
+    <Bond type1="c1" type2="oh" length="0.13260000000000002" k="353296.9599999999"/>
+    <Bond type1="c1" type2="os" length="0.1318" k="364342.7199999999"/>
+    <Bond type1="c1" type2="p2" length="0.17700000000000002" k="180748.79999999996"/>
+    <Bond type1="c1" type2="p3" length="0.17900000000000002" k="170623.51999999996"/>
+    <Bond type1="c1" type2="p4" length="0.17900000000000002" k="170623.51999999996"/>
+    <Bond type1="c1" type2="p5" length="0.1753" k="189953.59999999998"/>
+    <Bond type1="c1" type2="s2" length="0.1595" k="318402.39999999997"/>
+    <Bond type1="c1" type2="s" length="0.1603" k="310118.07999999996"/>
+    <Bond type1="c1" type2="s4" length="0.1746" k="199995.19999999995"/>
+    <Bond type1="c1" type2="s6" length="0.17220000000000002" k="214722.87999999998"/>
+    <Bond type1="c1" type2="sh" length="0.168" k="243843.51999999993"/>
+    <Bond type1="c1" type2="ss" length="0.169" k="236647.03999999998"/>
+    <Bond type1="c2" type2="c2" length="0.13340000000000002" k="403170.23999999993"/>
+    <Bond type1="c2" type2="c3" length="0.15100000000000002" k="213886.07999999996"/>
+    <Bond type1="c2" type2="ca" length="0.1385" k="333381.11999999994"/>
+    <Bond type1="c2" type2="cc" length="0.1359" k="366518.3999999999"/>
+    <Bond type1="c2" type2="cd" length="0.1359" k="366518.3999999999"/>
+    <Bond type1="c2" type2="ce" length="0.13460000000000003" k="385346.3999999999"/>
+    <Bond type1="c2" type2="cf" length="0.13460000000000003" k="385346.3999999999"/>
+    <Bond type1="c2" type2="cl" length="0.17310000000000003" k="161251.35999999996"/>
+    <Bond type1="c2" type2="cu" length="0.13240000000000002" k="419571.5199999999"/>
+    <Bond type1="c2" type2="cx" length="0.14850000000000002" k="232630.39999999997"/>
+    <Bond type1="c2" type2="cy" length="0.1511" k="212798.23999999996"/>
+    <Bond type1="c2" type2="f" length="0.1339" k="308026.07999999996"/>
+    <Bond type1="c2" type2="h4" length="0.1087" k="329866.55999999994"/>
+    <Bond type1="c2" type2="h5" length="0.1091" k="323088.48"/>
+    <Bond type1="c2" type2="ha" length="0.10880000000000001" k="328192.9599999999"/>
+    <Bond type1="c2" type2="hc" length="0.1087" k="329615.5199999999"/>
+    <Bond type1="c2" type2="hx" length="0.10830000000000001" k="335891.5199999999"/>
+    <Bond type1="c2" type2="i" length="0.217" k="82090.07999999997"/>
+    <Bond type1="c2" type2="n1" length="0.13060000000000002" k="394049.1199999999"/>
+    <Bond type1="c2" type2="n2" length="0.1282" k="434048.16"/>
+    <Bond type1="c2" type2="n3" length="0.134" k="345347.3599999999"/>
+    <Bond type1="c2" type2="n" length="0.1399" k="276311.3599999999"/>
+    <Bond type1="c2" type2="n4" length="0.1512" k="185267.51999999996"/>
+    <Bond type1="c2" type2="na" length="0.1401" k="274219.3599999999"/>
+    <Bond type1="c2" type2="nc" length="0.1313" k="383421.7599999999"/>
+    <Bond type1="c2" type2="nd" length="0.1313" k="383421.7599999999"/>
+    <Bond type1="c2" type2="ne" length="0.1292" k="417395.8399999999"/>
+    <Bond type1="c2" type2="nf" length="0.1292" k="417395.8399999999"/>
+    <Bond type1="c2" type2="nh" length="0.13870000000000002" k="289030.7199999999"/>
+    <Bond type1="c2" type2="no" length="0.1448" k="231709.91999999993"/>
+    <Bond type1="c2" type2="o" length="0.12250000000000001" k="531535.36"/>
+    <Bond type1="c2" type2="oh" length="0.1339" k="336644.63999999996"/>
+    <Bond type1="c2" type2="os" length="0.136" k="310703.83999999997"/>
+    <Bond type1="c2" type2="p2" length="0.16690000000000002" k="244763.99999999994"/>
+    <Bond type1="c2" type2="p3" length="0.1834" k="150540.31999999998"/>
+    <Bond type1="c2" type2="p4" length="0.18220000000000003" k="155728.47999999995"/>
+    <Bond type1="c2" type2="p5" length="0.18630000000000002" k="139076.15999999997"/>
+    <Bond type1="c2" type2="pe" length="0.16890000000000002" k="230203.67999999996"/>
+    <Bond type1="c2" type2="pf" length="0.16890000000000002" k="230203.67999999996"/>
+    <Bond type1="c2" type2="s2" length="0.16100000000000003" k="303423.67999999993"/>
+    <Bond type1="c2" type2="s" length="0.1734" k="207275.35999999996"/>
+    <Bond type1="c2" type2="s4" length="0.17600000000000002" k="191961.91999999995"/>
+    <Bond type1="c2" type2="s6" length="0.17600000000000002" k="191961.91999999995"/>
+    <Bond type1="c2" type2="sh" length="0.17820000000000003" k="180079.35999999996"/>
+    <Bond type1="c2" type2="ss" length="0.1736" k="206020.15999999995"/>
+    <Bond type1="c3" type2="c3" length="0.15380000000000002" k="194555.99999999997"/>
+    <Bond type1="c3" type2="ca" length="0.1516" k="209451.03999999998"/>
+    <Bond type1="c3" type2="cc" length="0.1502" k="219743.67999999996"/>
+    <Bond type1="c3" type2="cd" length="0.1502" k="219743.67999999996"/>
+    <Bond type1="c3" type2="ce" length="0.1516" k="209283.67999999996"/>
+    <Bond type1="c3" type2="cf" length="0.1516" k="209367.35999999996"/>
+    <Bond type1="c3" type2="cl" length="0.1804" k="130122.39999999998"/>
+    <Bond type1="c3" type2="cu" length="0.1484" k="233383.51999999993"/>
+    <Bond type1="c3" type2="cv" length="0.1501" k="220162.08"/>
+    <Bond type1="c3" type2="cx" length="0.1522" k="204932.31999999998"/>
+    <Bond type1="c3" type2="cy" length="0.1534" k="196899.03999999998"/>
+    <Bond type1="c3" type2="f" length="0.135" k="295055.67999999993"/>
+    <Bond type1="c3" type2="h1" length="0.1097" k="314553.11999999994"/>
+    <Bond type1="c3" type2="h2" length="0.10960000000000002" k="315724.63999999996"/>
+    <Bond type1="c3" type2="h3" length="0.1095" k="317565.5999999999"/>
+    <Bond type1="c3" type2="hc" length="0.1097" k="314553.11999999994"/>
+    <Bond type1="c3" type2="hx" length="0.1091" k="323423.19999999995"/>
+    <Bond type1="c3" type2="i" length="0.22120000000000004" k="74475.19999999998"/>
+    <Bond type1="c3" type2="n1" length="0.1433" k="244596.63999999996"/>
+    <Bond type1="c3" type2="n2" length="0.1466" k="217484.31999999995"/>
+    <Bond type1="c3" type2="n" length="0.1462" k="220747.83999999997"/>
+    <Bond type1="c3" type2="n3" length="0.14650000000000002" k="218572.15999999995"/>
+    <Bond type1="c3" type2="n4" length="0.1511" k="186271.67999999996"/>
+    <Bond type1="c3" type2="na" length="0.1463" k="219994.71999999994"/>
+    <Bond type1="c3" type2="nc" length="0.1456" k="225350.23999999996"/>
+    <Bond type1="c3" type2="nd" length="0.1456" k="225350.23999999996"/>
+    <Bond type1="c3" type2="nh" length="0.1464" k="219074.23999999996"/>
+    <Bond type1="c3" type2="no" length="0.1533" k="172715.51999999996"/>
+    <Bond type1="c3" type2="o" length="0.1317" k="366602.07999999996"/>
+    <Bond type1="c3" type2="oh" length="0.1423" k="245517.11999999994"/>
+    <Bond type1="c3" type2="os" length="0.1432" k="238320.63999999996"/>
+    <Bond type1="c3" type2="p2" length="0.1855" k="142004.95999999996"/>
+    <Bond type1="c3" type2="p3" length="0.18580000000000002" k="140749.75999999995"/>
+    <Bond type1="c3" type2="p4" length="0.1839" k="148615.67999999996"/>
+    <Bond type1="c3" type2="p5" length="0.1839" k="148280.95999999996"/>
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+    <Proper type1="hs" type2="sh" type3="cs" type4="c3" periodicity1="2" phase1="3.141592653589793" k1="11.25496" periodicity2="1" phase2="3.141592653589793" k2="5.81576"/>
+    <Proper type1="o" type2="n" type3="c" type4="c3" periodicity1="2" phase1="3.141592653589793" k1="1.5480800000000001"/>
+    <Proper type1="o" type2="n" type3="cs" type4="c3" periodicity1="2" phase1="0.0" k1="2.1756800000000003"/>
+    <Proper type1="o" type2="p5" type3="c3" type4="p5" periodicity1="2" phase1="3.141592653589793" k1="10.83656" periodicity2="1" phase2="0.0" k2="13.26328"/>
+    <Proper type1="os" type2="py" type3="c" type4="c3" periodicity1="2" phase1="0.0" k1="9.916080000000001"/>
+    <Proper type1="os" type2="py" type3="cs" type4="c3" periodicity1="2" phase1="0.0" k1="2.092"/>
+    <Improper type1="c" type2="" type3="o" type4="o" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c" type2="" type3="" type4="o" periodicity1="2" phase1="3.141592653589793" k1="43.932"/>
+    <Improper type1="ca" type2="" type3="" type4="ha" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="n" type2="" type3="" type4="hn" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="n2" type2="" type3="" type4="hn" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="na" type2="" type3="" type4="hn" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="n" type2="" type3="c3" type4="c3" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="" type3="n2" type4="n2" periodicity1="2" phase1="3.141592653589793" k1="43.932"/>
+    <Improper type1="c2" type2="c" type3="c2" type4="c3" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c" type3="c3" type4="ca" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="n" type2="c" type3="c3" type4="hn" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="n" type2="c" type3="c3" type4="o" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="na" type2="c2" type3="c2" type4="c3" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c2" type2="c2" type3="c3" type4="hc" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c2" type3="c3" type4="hc" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c" type2="c2" type3="hc" type4="o" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c" type2="c3" type3="o" type4="oh" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c2" type2="c2" type3="c3" type4="n2" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c2" type2="c2" type3="c3" type4="na" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c3" type3="ca" type4="n2" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c3" type3="ca" type4="na" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c2" type3="ca" type4="ca" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c3" type3="ca" type4="ca" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="ca" type3="ca" type4="f" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="ca" type3="ca" type4="cl" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="br" type3="ca" type4="ca" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="ca" type3="ca" type4="i" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c" type2="ca" type3="ca" type4="oh" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="na" type2="c3" type3="ca" type4="ca" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c" type2="ca" type3="hc" type4="o" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="ca" type3="n2" type4="n2" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c" type2="hc" type3="o" type4="oh" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c" type2="hc" type3="o" type4="os" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="c2" type3="n2" type4="n2" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="n2" type3="n2" type4="na" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+  </PeriodicTorsionForce>
+  <NonbondedForce coulomb14scale="0.8333333333333334" lj14scale="0.5">
+    <UseAttributeFromResidue name="charge"/>
+    <Atom type="c" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cs" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="c1" sigma="0.34789594943380253" epsilon="0.6677664"/>
+    <Atom type="c2" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="c3" sigma="0.3397709531243626" epsilon="0.4510352"/>
+    <Atom type="ca" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cp" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cq" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cc" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cd" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="ce" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cf" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cg" sigma="0.34789594943380253" epsilon="0.6677664"/>
+    <Atom type="ch" sigma="0.34789594943380253" epsilon="0.6677664"/>
+    <Atom type="cx" sigma="0.3397709531243626" epsilon="0.4510352"/>
+    <Atom type="cy" sigma="0.3397709531243626" epsilon="0.4510352"/>
+    <Atom type="cu" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cv" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cz" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="h1" sigma="0.24219972551363267" epsilon="0.0870272"/>
+    <Atom type="h2" sigma="0.2243817511508259" epsilon="0.0870272"/>
+    <Atom type="h3" sigma="0.20656377678801907" epsilon="0.0870272"/>
+    <Atom type="h4" sigma="0.25363886505455463" epsilon="0.0673624"/>
+    <Atom type="h5" sigma="0.24472987787315117" epsilon="0.0673624"/>
+    <Atom type="ha" sigma="0.262547852235958" epsilon="0.0673624"/>
+    <Atom type="hc" sigma="0.2600176998764394" epsilon="0.0870272"/>
+    <Atom type="hn" sigma="0.11064962079303015" epsilon="0.04184"/>
+    <Atom type="ho" sigma="0.053792464601313685" epsilon="0.019664800000000003"/>
+    <Atom type="hp" sigma="0.10746020338208773" epsilon="0.0602496"/>
+    <Atom type="hs" sigma="0.10890345930547507" epsilon="0.0518816"/>
+    <Atom type="hw" sigma="1.0" epsilon="0.0"/>
+    <Atom type="hx" sigma="0.18874580242521227" epsilon="0.0870272"/>
+    <Atom type="f" sigma="0.30342228542423677" epsilon="0.3481088"/>
+    <Atom type="cl" sigma="0.3465952373053176" epsilon="1.1037392"/>
+    <Atom type="br" sigma="0.36125943020590756" epsilon="1.6451488"/>
+    <Atom type="i" sigma="0.38411989131338875" epsilon="2.073172"/>
+    <Atom type="n" sigma="0.3180864783248267" epsilon="0.6845024"/>
+    <Atom type="n1" sigma="0.3273518249934863" epsilon="0.4594032"/>
+    <Atom type="n2" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="n3" sigma="0.336510263815969" epsilon="0.3589872"/>
+    <Atom type="n4" sigma="0.24995054436145359" epsilon="16.2121632"/>
+    <Atom type="na" sigma="0.3205809947356197" epsilon="0.8543728"/>
+    <Atom type="nb" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="nc" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="nd" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="ne" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="nf" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="nh" sigma="0.3189951950173299" epsilon="0.89956"/>
+    <Atom type="no" sigma="0.336510263815969" epsilon="0.3589872"/>
+    <Atom type="ns" sigma="0.32699546550623015" epsilon="0.4912016"/>
+    <Atom type="nt" sigma="0.3359044526876336" epsilon="0.3560584"/>
+    <Atom type="nx" sigma="0.258859531542857" epsilon="10.6495352"/>
+    <Atom type="ny" sigma="0.2677685187242604" epsilon="7.0956456"/>
+    <Atom type="nz" sigma="0.2766775059056638" epsilon="4.79068"/>
+    <Atom type="n+" sigma="0.2855864930870672" epsilon="3.2752352000000005"/>
+    <Atom type="nu" sigma="0.3279041821987333" epsilon="0.646428"/>
+    <Atom type="nv" sigma="0.3368131693801367" epsilon="0.468608"/>
+    <Atom type="n7" sigma="0.3507646433062144" epsilon="0.2184048"/>
+    <Atom type="n8" sigma="0.3650190227964598" epsilon="0.13514320000000002"/>
+    <Atom type="n9" sigma="0.4044680180357141" epsilon="0.039748"/>
+    <Atom type="ni" sigma="0.3180864783248267" epsilon="0.6845024"/>
+    <Atom type="nj" sigma="0.3180864783248267" epsilon="0.6845024"/>
+    <Atom type="nk" sigma="0.258859531542857" epsilon="10.6495352"/>
+    <Atom type="nl" sigma="0.258859531542857" epsilon="10.6495352"/>
+    <Atom type="nm" sigma="0.3189951950173299" epsilon="0.89956"/>
+    <Atom type="nn" sigma="0.3189951950173299" epsilon="0.89956"/>
+    <Atom type="np" sigma="0.336510263815969" epsilon="0.3589872"/>
+    <Atom type="nq" sigma="0.336510263815969" epsilon="0.3589872"/>
+    <Atom type="n5" sigma="0.3507646433062144" epsilon="0.2184048"/>
+    <Atom type="n6" sigma="0.3507646433062144" epsilon="0.2184048"/>
+    <Atom type="o" sigma="0.3048120874245357" epsilon="0.6121192000000001"/>
+    <Atom type="oh" sigma="0.3242871334030835" epsilon="0.389112"/>
+    <Atom type="op" sigma="0.3156097798883966" epsilon="0.3037584"/>
+    <Atom type="oq" sigma="0.3156097798883966" epsilon="0.3037584"/>
+    <Atom type="os" sigma="0.3156097798883966" epsilon="0.3037584"/>
+    <Atom type="ow" sigma="1.0" epsilon="0.0"/>
+    <Atom type="p2" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="p3" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="p4" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="p5" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pb" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pc" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pd" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pe" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pf" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="px" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="py" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="s" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="s2" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="s4" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="s6" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sh" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sp" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sq" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="ss" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sx" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sy" sigma="0.35324134174264454" epsilon="1.1815616"/>
+  </NonbondedForce>
+</ForceField>
diff --git a/tests/data/get_openmm_force.py b/tests/data/get_openmm_force.py
new file mode 100644
index 000000000..ba3bc5239
--- /dev/null
+++ b/tests/data/get_openmm_force.py
@@ -0,0 +1,40 @@
+import openmm as mm 
+import openmm.app as app
+import openmm.unit as unit 
+import numpy as np
+import sys
+
+def forcegroupify(system):
+    forcegroups = {}
+    for i in range(system.getNumForces()):
+        force = system.getForce(i)
+        force.setForceGroup(i)
+        forcegroups[force] = i
+    return forcegroups
+
+def getEnergyDecomposition(context, forcegroups):
+    energies = {}
+    for f, i in forcegroups.items():
+        energies[f] = context.getState(getEnergy=True, groups=2**i).getPotentialEnergy()
+    return energies
+
+if __name__ == "__main__":
+
+    print("MM Reference Energy:")
+    pdb = app.PDBFile(sys.argv[1])
+    ff = app.ForceField(sys.argv[2])
+    system = ff.createSystem(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False)
+    
+
+    forcegroups = forcegroupify(system)
+    integrator = mm.VerletIntegrator(0.1)
+    context = mm.Context(system, integrator)
+    context.setPositions(pdb.positions)
+    state = context.getState(getEnergy=True)
+    energy = state.getPotentialEnergy()
+    energies = getEnergyDecomposition(context, forcegroups)
+    print(energy)
+    for key in energies.keys():
+        print(key.getName(), energies[key])
+
+    
diff --git a/tests/data/impr1.pdb b/tests/data/impr1.pdb
new file mode 100644
index 000000000..f8b13527e
--- /dev/null
+++ b/tests/data/impr1.pdb
@@ -0,0 +1,7 @@
+HETATM    1  N1  LIG A   1       1.000   1.000  -1.000  1.00  0.00           N
+HETATM    2  N2  LIG A   1       1.000   0.000  -2.000  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    1    3
+CONECT    1    4
\ No newline at end of file
diff --git a/tests/data/impr1.xml b/tests/data/impr1.xml
new file mode 100644
index 000000000..764169cee
--- /dev/null
+++ b/tests/data/impr1.xml
@@ -0,0 +1,22 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+        <Type element="N" name="n3" class="n3" mass="14.01"/>
+        <Type element="N" name="n4" class="n4" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+            <Atom name="N3" type="n3"/>
+            <Atom name="N4" type="n4"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+            <Bond atomName1="N1" atomName2="N3"/>
+            <Bond atomName1="N1" atomName2="N4"/>
+        </Residue>
+    </Residues>
+    <PeriodicTorsionForce>
+        <Improper type1="n1" type2="n2" type3="n3" type4="n4" periodicity1="1" phase1="0.0" k1="2.092"/>
+    </PeriodicTorsionForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/lig-prm-full.xml b/tests/data/lig-prm-full.xml
new file mode 100644
index 000000000..d4d21d9d5
--- /dev/null
+++ b/tests/data/lig-prm-full.xml
@@ -0,0 +1,145 @@
+<ForceField>
+    <Info>
+        <DateGenerated>2022-01-13</DateGenerated>
+    </Info>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="nb" charge="-0.7540151515151515"/>
+            <Atom name="C1" type="ca" charge="0.8628848484848485"/>
+            <Atom name="N2" type="nb" charge="-0.7490151515151515"/>
+            <Atom name="C2" type="ca" charge="0.44918484848484846"/>
+            <Atom name="C3" type="ca" charge="-0.30991515151515153"/>
+            <Atom name="C4" type="ca" charge="0.5867848484848485"/>
+            <Atom name="C5" type="c3" charge="-0.0171151515151515"/>
+            <Atom name="C6" type="c3" charge="-0.0231151515151515"/>
+            <Atom name="C7" type="cc" charge="-0.1356151515151515"/>
+            <Atom name="C8" type="cd" charge="-0.21381515151515149"/>
+            <Atom name="N3" type="na" charge="0.1603848484848485"/>
+            <Atom name="N4" type="nd" charge="-0.4778151515151515"/>
+            <Atom name="C9" type="cc" charge="0.25678484848484845"/>
+            <Atom name="N5" type="nh" charge="-0.7003151515151516"/>
+            <Atom name="C10" type="c" charge="0.6015848484848485"/>
+            <Atom name="O1" type="o" charge="-0.6191151515151515"/>
+            <Atom name="C11" type="ca" charge="0.1865848484848485"/>
+            <Atom name="C12" type="ca" charge="-0.1500151515151515"/>
+            <Atom name="C13" type="ca" charge="0.1055848484848485"/>
+            <Atom name="C14" type="ca" charge="-0.1370151515151515"/>
+            <Atom name="C15" type="ca" charge="-0.0830151515151515"/>
+            <Atom name="C16" type="ca" charge="0.0380848484848485"/>
+            <Atom name="O2" type="os" charge="-0.37091515151515153"/>
+            <Atom name="C17" type="c3" charge="0.8166848484848485"/>
+            <Atom name="F1" type="f" charge="-0.2079821515151515"/>
+            <Atom name="F2" type="f" charge="-0.2079821515151515"/>
+            <Atom name="F3" type="f" charge="-0.2079821515151515"/>
+            <Atom name="N6" type="n" charge="-0.6570151515151516"/>
+            <Atom name="C18" type="c3" charge="0.0052848484848485"/>
+            <Atom name="C19" type="c3" charge="0.1103848484848485"/>
+            <Atom name="O3" type="oh" charge="-0.5838151515151515"/>
+            <Atom name="N7" type="nh" charge="-0.6450151515151515"/>
+            <Atom name="C20" type="c3" charge="0.1547848484848485"/>
+            <Atom name="C21" type="c3" charge="0.10428484848484851"/>
+            <Atom name="N8" type="n4" charge="-0.6754151515151515"/>
+            <Atom name="C22" type="c3" charge="0.10428484848484851"/>
+            <Atom name="C23" type="c3" charge="0.1547848484848485"/>
+            <Atom name="C24" type="c3" charge="0.0830848484848485"/>
+            <Atom name="H1" type="hc" charge="0.0851848484848485"/>
+            <Atom name="H2" type="hc" charge="0.0851848484848485"/>
+            <Atom name="H3" type="hc" charge="0.061184848484848495"/>
+            <Atom name="H4" type="hc" charge="0.061184848484848495"/>
+            <Atom name="H5" type="hn" charge="0.44978484848484845"/>
+            <Atom name="H6" type="ha" charge="0.1649848484848485"/>
+            <Atom name="H7" type="ha" charge="0.1479848484848485"/>
+            <Atom name="H8" type="ha" charge="0.16998484848484852"/>
+            <Atom name="H9" type="hn" charge="0.3224848484848485"/>
+            <Atom name="H10" type="hn" charge="0.3224848484848485"/>
+            <Atom name="H11" type="h1" charge="0.0871848484848485"/>
+            <Atom name="H12" type="h1" charge="0.0871848484848485"/>
+            <Atom name="H13" type="h1" charge="0.0666848484848485"/>
+            <Atom name="H14" type="h1" charge="0.0666848484848485"/>
+            <Atom name="H15" type="ho" charge="0.3999848484848485"/>
+            <Atom name="H16" type="h1" charge="0.0859348484848485"/>
+            <Atom name="H17" type="h1" charge="0.0859348484848485"/>
+            <Atom name="H18" type="hx" charge="0.1051848484848485"/>
+            <Atom name="H19" type="hx" charge="0.1051848484848485"/>
+            <Atom name="H20" type="hn" charge="0.45978484848484846"/>
+            <Atom name="H21" type="hx" charge="0.1051848484848485"/>
+            <Atom name="H22" type="hx" charge="0.1051848484848485"/>
+            <Atom name="H23" type="h1" charge="0.0859348484848485"/>
+            <Atom name="H24" type="h1" charge="0.0859348484848485"/>
+            <Atom name="H25" type="hx" charge="0.1053518484848485"/>
+            <Atom name="H26" type="hx" charge="0.1053518484848485"/>
+            <Atom name="H27" type="hx" charge="0.1053518484848485"/>
+            <Atom name="H28" type="h4" charge="0.026084848484848502"/>
+            <Bond atomName1="F3" atomName2="C17"/>
+            <Bond atomName1="F2" atomName2="C17"/>
+            <Bond atomName1="F1" atomName2="C17"/>
+            <Bond atomName1="C17" atomName2="O2"/>
+            <Bond atomName1="O2" atomName2="C16"/>
+            <Bond atomName1="C16" atomName2="C15"/>
+            <Bond atomName1="C16" atomName2="C11"/>
+            <Bond atomName1="C15" atomName2="C14"/>
+            <Bond atomName1="N5" atomName2="C11"/>
+            <Bond atomName1="N5" atomName2="C1"/>
+            <Bond atomName1="C11" atomName2="C12"/>
+            <Bond atomName1="C14" atomName2="C13"/>
+            <Bond atomName1="C12" atomName2="C13"/>
+            <Bond atomName1="C13" atomName2="N7"/>
+            <Bond atomName1="C23" atomName2="N7"/>
+            <Bond atomName1="C23" atomName2="C22"/>
+            <Bond atomName1="N1" atomName2="C1"/>
+            <Bond atomName1="N1" atomName2="C2"/>
+            <Bond atomName1="C1" atomName2="N2"/>
+            <Bond atomName1="N7" atomName2="C20"/>
+            <Bond atomName1="C20" atomName2="C21"/>
+            <Bond atomName1="C2" atomName2="C3"/>
+            <Bond atomName1="C22" atomName2="N8"/>
+            <Bond atomName1="N8" atomName2="C21"/>
+            <Bond atomName1="N8" atomName2="C24"/>
+            <Bond atomName1="N2" atomName2="C4"/>
+            <Bond atomName1="C3" atomName2="C4"/>
+            <Bond atomName1="C3" atomName2="C6"/>
+            <Bond atomName1="C4" atomName2="C8"/>
+            <Bond atomName1="C6" atomName2="C5"/>
+            <Bond atomName1="C18" atomName2="N3"/>
+            <Bond atomName1="C18" atomName2="C19"/>
+            <Bond atomName1="C8" atomName2="N3"/>
+            <Bond atomName1="C8" atomName2="C7"/>
+            <Bond atomName1="N3" atomName2="N4"/>
+            <Bond atomName1="C5" atomName2="C7"/>
+            <Bond atomName1="C7" atomName2="C9"/>
+            <Bond atomName1="C19" atomName2="O3"/>
+            <Bond atomName1="N4" atomName2="C9"/>
+            <Bond atomName1="C9" atomName2="C10"/>
+            <Bond atomName1="C10" atomName2="O1"/>
+            <Bond atomName1="C10" atomName2="N6"/>
+            <Bond atomName1="C5" atomName2="H1"/>
+            <Bond atomName1="C5" atomName2="H2"/>
+            <Bond atomName1="C6" atomName2="H3"/>
+            <Bond atomName1="C6" atomName2="H4"/>
+            <Bond atomName1="N5" atomName2="H5"/>
+            <Bond atomName1="C12" atomName2="H6"/>
+            <Bond atomName1="C14" atomName2="H7"/>
+            <Bond atomName1="C15" atomName2="H8"/>
+            <Bond atomName1="N6" atomName2="H9"/>
+            <Bond atomName1="N6" atomName2="H10"/>
+            <Bond atomName1="C18" atomName2="H11"/>
+            <Bond atomName1="C18" atomName2="H12"/>
+            <Bond atomName1="C19" atomName2="H13"/>
+            <Bond atomName1="C19" atomName2="H14"/>
+            <Bond atomName1="O3" atomName2="H15"/>
+            <Bond atomName1="C20" atomName2="H16"/>
+            <Bond atomName1="C20" atomName2="H17"/>
+            <Bond atomName1="C21" atomName2="H18"/>
+            <Bond atomName1="C21" atomName2="H19"/>
+            <Bond atomName1="N8" atomName2="H20"/>
+            <Bond atomName1="C22" atomName2="H21"/>
+            <Bond atomName1="C22" atomName2="H22"/>
+            <Bond atomName1="C23" atomName2="H23"/>
+            <Bond atomName1="C23" atomName2="H24"/>
+            <Bond atomName1="C24" atomName2="H25"/>
+            <Bond atomName1="C24" atomName2="H26"/>
+            <Bond atomName1="C24" atomName2="H27"/>
+            <Bond atomName1="C2" atomName2="H28"/>
+        </Residue>
+    </Residues>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/lig-prm-lj.xml b/tests/data/lig-prm-lj.xml
new file mode 100644
index 000000000..cdb48abe9
--- /dev/null
+++ b/tests/data/lig-prm-lj.xml
@@ -0,0 +1,145 @@
+<ForceField>
+    <Info>
+        <DateGenerated>2022-01-13</DateGenerated>
+    </Info>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="nb" charge="-0.0"/>
+            <Atom name="C1" type="ca" charge="0.0"/>
+            <Atom name="N2" type="nb" charge="-0.0"/>
+            <Atom name="C2" type="ca" charge="0.0"/>
+            <Atom name="C3" type="ca" charge="-0.0"/>
+            <Atom name="C4" type="ca" charge="0.0"/>
+            <Atom name="C5" type="c3" charge="-0.0"/>
+            <Atom name="C6" type="c3" charge="-0.0"/>
+            <Atom name="C7" type="cc" charge="-0.0"/>
+            <Atom name="C8" type="cd" charge="-0.0"/>
+            <Atom name="N3" type="na" charge="0.0"/>
+            <Atom name="N4" type="nd" charge="-0.0"/>
+            <Atom name="C9" type="cc" charge="0.0"/>
+            <Atom name="N5" type="nh" charge="-0.0"/>
+            <Atom name="C10" type="c" charge="0.0"/>
+            <Atom name="O1" type="o" charge="-0.0"/>
+            <Atom name="C11" type="ca" charge="0.0"/>
+            <Atom name="C12" type="ca" charge="-0.0"/>
+            <Atom name="C13" type="ca" charge="0.0"/>
+            <Atom name="C14" type="ca" charge="-0.0"/>
+            <Atom name="C15" type="ca" charge="-0.0"/>
+            <Atom name="C16" type="ca" charge="0.0"/>
+            <Atom name="O2" type="os" charge="-0.0"/>
+            <Atom name="C17" type="c3" charge="0.0"/>
+            <Atom name="F1" type="f" charge="-0.0"/>
+            <Atom name="F2" type="f" charge="-0.0"/>
+            <Atom name="F3" type="f" charge="-0.0"/>
+            <Atom name="N6" type="n" charge="-0.0"/>
+            <Atom name="C18" type="c3" charge="0.0"/>
+            <Atom name="C19" type="c3" charge="0.0"/>
+            <Atom name="O3" type="oh" charge="-0.0"/>
+            <Atom name="N7" type="nh" charge="-0.0"/>
+            <Atom name="C20" type="c3" charge="0.0"/>
+            <Atom name="C21" type="c3" charge="0.0"/>
+            <Atom name="N8" type="n4" charge="-0.0"/>
+            <Atom name="C22" type="c3" charge="0.0"/>
+            <Atom name="C23" type="c3" charge="0.0"/>
+            <Atom name="C24" type="c3" charge="0.0"/>
+            <Atom name="H1" type="hc" charge="0.0"/>
+            <Atom name="H2" type="hc" charge="0.0"/>
+            <Atom name="H3" type="hc" charge="0.0"/>
+            <Atom name="H4" type="hc" charge="0.0"/>
+            <Atom name="H5" type="hn" charge="0.0"/>
+            <Atom name="H6" type="ha" charge="0.0"/>
+            <Atom name="H7" type="ha" charge="0.0"/>
+            <Atom name="H8" type="ha" charge="0.0"/>
+            <Atom name="H9" type="hn" charge="0.0"/>
+            <Atom name="H10" type="hn" charge="0.0"/>
+            <Atom name="H11" type="h1" charge="0.0"/>
+            <Atom name="H12" type="h1" charge="0.0"/>
+            <Atom name="H13" type="h1" charge="0.0"/>
+            <Atom name="H14" type="h1" charge="0.0"/>
+            <Atom name="H15" type="ho" charge="0.0"/>
+            <Atom name="H16" type="h1" charge="0.0"/>
+            <Atom name="H17" type="h1" charge="0.0"/>
+            <Atom name="H18" type="hx" charge="0.0"/>
+            <Atom name="H19" type="hx" charge="0.0"/>
+            <Atom name="H20" type="hn" charge="0.0"/>
+            <Atom name="H21" type="hx" charge="0.0"/>
+            <Atom name="H22" type="hx" charge="0.0"/>
+            <Atom name="H23" type="h1" charge="0.0"/>
+            <Atom name="H24" type="h1" charge="0.0"/>
+            <Atom name="H25" type="hx" charge="0.0"/>
+            <Atom name="H26" type="hx" charge="0.0"/>
+            <Atom name="H27" type="hx" charge="0.0"/>
+            <Atom name="H28" type="h4" charge="0.0"/>
+            <Bond atomName1="F3" atomName2="C17"/>
+            <Bond atomName1="F2" atomName2="C17"/>
+            <Bond atomName1="F1" atomName2="C17"/>
+            <Bond atomName1="C17" atomName2="O2"/>
+            <Bond atomName1="O2" atomName2="C16"/>
+            <Bond atomName1="C16" atomName2="C15"/>
+            <Bond atomName1="C16" atomName2="C11"/>
+            <Bond atomName1="C15" atomName2="C14"/>
+            <Bond atomName1="N5" atomName2="C11"/>
+            <Bond atomName1="N5" atomName2="C1"/>
+            <Bond atomName1="C11" atomName2="C12"/>
+            <Bond atomName1="C14" atomName2="C13"/>
+            <Bond atomName1="C12" atomName2="C13"/>
+            <Bond atomName1="C13" atomName2="N7"/>
+            <Bond atomName1="C23" atomName2="N7"/>
+            <Bond atomName1="C23" atomName2="C22"/>
+            <Bond atomName1="N1" atomName2="C1"/>
+            <Bond atomName1="N1" atomName2="C2"/>
+            <Bond atomName1="C1" atomName2="N2"/>
+            <Bond atomName1="N7" atomName2="C20"/>
+            <Bond atomName1="C20" atomName2="C21"/>
+            <Bond atomName1="C2" atomName2="C3"/>
+            <Bond atomName1="C22" atomName2="N8"/>
+            <Bond atomName1="N8" atomName2="C21"/>
+            <Bond atomName1="N8" atomName2="C24"/>
+            <Bond atomName1="N2" atomName2="C4"/>
+            <Bond atomName1="C3" atomName2="C4"/>
+            <Bond atomName1="C3" atomName2="C6"/>
+            <Bond atomName1="C4" atomName2="C8"/>
+            <Bond atomName1="C6" atomName2="C5"/>
+            <Bond atomName1="C18" atomName2="N3"/>
+            <Bond atomName1="C18" atomName2="C19"/>
+            <Bond atomName1="C8" atomName2="N3"/>
+            <Bond atomName1="C8" atomName2="C7"/>
+            <Bond atomName1="N3" atomName2="N4"/>
+            <Bond atomName1="C5" atomName2="C7"/>
+            <Bond atomName1="C7" atomName2="C9"/>
+            <Bond atomName1="C19" atomName2="O3"/>
+            <Bond atomName1="N4" atomName2="C9"/>
+            <Bond atomName1="C9" atomName2="C10"/>
+            <Bond atomName1="C10" atomName2="O1"/>
+            <Bond atomName1="C10" atomName2="N6"/>
+            <Bond atomName1="C5" atomName2="H1"/>
+            <Bond atomName1="C5" atomName2="H2"/>
+            <Bond atomName1="C6" atomName2="H3"/>
+            <Bond atomName1="C6" atomName2="H4"/>
+            <Bond atomName1="N5" atomName2="H5"/>
+            <Bond atomName1="C12" atomName2="H6"/>
+            <Bond atomName1="C14" atomName2="H7"/>
+            <Bond atomName1="C15" atomName2="H8"/>
+            <Bond atomName1="N6" atomName2="H9"/>
+            <Bond atomName1="N6" atomName2="H10"/>
+            <Bond atomName1="C18" atomName2="H11"/>
+            <Bond atomName1="C18" atomName2="H12"/>
+            <Bond atomName1="C19" atomName2="H13"/>
+            <Bond atomName1="C19" atomName2="H14"/>
+            <Bond atomName1="O3" atomName2="H15"/>
+            <Bond atomName1="C20" atomName2="H16"/>
+            <Bond atomName1="C20" atomName2="H17"/>
+            <Bond atomName1="C21" atomName2="H18"/>
+            <Bond atomName1="C21" atomName2="H19"/>
+            <Bond atomName1="N8" atomName2="H20"/>
+            <Bond atomName1="C22" atomName2="H21"/>
+            <Bond atomName1="C22" atomName2="H22"/>
+            <Bond atomName1="C23" atomName2="H23"/>
+            <Bond atomName1="C23" atomName2="H24"/>
+            <Bond atomName1="C24" atomName2="H25"/>
+            <Bond atomName1="C24" atomName2="H26"/>
+            <Bond atomName1="C24" atomName2="H27"/>
+            <Bond atomName1="C2" atomName2="H28"/>
+        </Residue>
+    </Residues>
+</ForceField>
diff --git a/tests/data/lig-prm-single-lj.xml b/tests/data/lig-prm-single-lj.xml
new file mode 100644
index 000000000..4db72fd07
--- /dev/null
+++ b/tests/data/lig-prm-single-lj.xml
@@ -0,0 +1,344 @@
+<ForceField>
+    <Info>
+        <DateGenerated>2022-01-13</DateGenerated>
+    </Info>
+  <AtomTypes>
+    <Type element="C" name="c" class="c" mass="12.01"/>
+    <Type element="C" name="cs" class="cs" mass="12.01"/>
+    <Type element="C" name="c1" class="c1" mass="12.01"/>
+    <Type element="C" name="c2" class="c2" mass="12.01"/>
+    <Type element="C" name="c3" class="c3" mass="12.01"/>
+    <Type element="C" name="ca" class="ca" mass="12.01"/>
+    <Type element="C" name="cp" class="cp" mass="12.01"/>
+    <Type element="C" name="cq" class="cq" mass="12.01"/>
+    <Type element="C" name="cc" class="cc" mass="12.01"/>
+    <Type element="C" name="cd" class="cd" mass="12.01"/>
+    <Type element="C" name="ce" class="ce" mass="12.01"/>
+    <Type element="C" name="cf" class="cf" mass="12.01"/>
+    <Type element="C" name="cg" class="cg" mass="12.01"/>
+    <Type element="C" name="ch" class="ch" mass="12.01"/>
+    <Type element="C" name="cx" class="cx" mass="12.01"/>
+    <Type element="C" name="cy" class="cy" mass="12.01"/>
+    <Type element="C" name="cu" class="cu" mass="12.01"/>
+    <Type element="C" name="cv" class="cv" mass="12.01"/>
+    <Type element="C" name="cz" class="cz" mass="12.01"/>
+    <Type element="H" name="h1" class="h1" mass="1.008"/>
+    <Type element="H" name="h2" class="h2" mass="1.008"/>
+    <Type element="H" name="h3" class="h3" mass="1.008"/>
+    <Type element="H" name="h4" class="h4" mass="1.008"/>
+    <Type element="H" name="h5" class="h5" mass="1.008"/>
+    <Type element="H" name="ha" class="ha" mass="1.008"/>
+    <Type element="H" name="hc" class="hc" mass="1.008"/>
+    <Type element="H" name="hn" class="hn" mass="1.008"/>
+    <Type element="H" name="ho" class="ho" mass="1.008"/>
+    <Type element="H" name="hp" class="hp" mass="1.008"/>
+    <Type element="H" name="hs" class="hs" mass="1.008"/>
+    <Type element="H" name="hw" class="hw" mass="1.008"/>
+    <Type element="H" name="hx" class="hx" mass="1.008"/>
+    <Type element="F" name="f" class="f" mass="19.0"/>
+    <Type element="Cl" name="cl" class="cl" mass="35.45"/>
+    <Type element="Br" name="br" class="br" mass="79.9"/>
+    <Type element="I" name="i" class="i" mass="126.9"/>
+    <Type element="N" name="n" class="n" mass="14.01"/>
+    <Type element="N" name="n1" class="n1" mass="14.01"/>
+    <Type element="N" name="n2" class="n2" mass="14.01"/>
+    <Type element="N" name="n3" class="n3" mass="14.01"/>
+    <Type element="N" name="n4" class="n4" mass="14.01"/>
+    <Type element="N" name="na" class="na" mass="14.01"/>
+    <Type element="N" name="nb" class="nb" mass="14.01"/>
+    <Type element="N" name="nc" class="nc" mass="14.01"/>
+    <Type element="N" name="nd" class="nd" mass="14.01"/>
+    <Type element="N" name="ne" class="ne" mass="14.01"/>
+    <Type element="N" name="nf" class="nf" mass="14.01"/>
+    <Type element="N" name="nh" class="nh" mass="14.01"/>
+    <Type element="N" name="no" class="no" mass="14.01"/>
+    <Type element="N" name="ns" class="ns" mass="14.01"/>
+    <Type element="N" name="nt" class="nt" mass="14.01"/>
+    <Type element="N" name="nx" class="nx" mass="14.01"/>
+    <Type element="N" name="ny" class="ny" mass="14.01"/>
+    <Type element="N" name="nz" class="nz" mass="14.01"/>
+    <Type element="N" name="n+" class="n+" mass="14.01"/>
+    <Type element="N" name="nu" class="nu" mass="14.01"/>
+    <Type element="N" name="nv" class="nv" mass="14.01"/>
+    <Type element="N" name="n7" class="n7" mass="14.01"/>
+    <Type element="N" name="n8" class="n8" mass="14.01"/>
+    <Type element="N" name="n9" class="n9" mass="14.01"/>
+    <Type element="N" name="ni" class="ni" mass="14.01"/>
+    <Type element="N" name="nj" class="nj" mass="14.01"/>
+    <Type element="N" name="nk" class="nk" mass="14.01"/>
+    <Type element="N" name="nl" class="nl" mass="14.01"/>
+    <Type element="N" name="nm" class="nm" mass="14.01"/>
+    <Type element="N" name="nn" class="nn" mass="14.01"/>
+    <Type element="N" name="np" class="np" mass="14.01"/>
+    <Type element="N" name="nq" class="nq" mass="14.01"/>
+    <Type element="N" name="n5" class="n5" mass="14.01"/>
+    <Type element="N" name="n6" class="n6" mass="14.01"/>
+    <Type element="O" name="o" class="o" mass="16.0"/>
+    <Type element="O" name="oh" class="oh" mass="16.0"/>
+    <Type element="O" name="op" class="op" mass="16.0"/>
+    <Type element="O" name="oq" class="oq" mass="16.0"/>
+    <Type element="O" name="os" class="os" mass="16.0"/>
+    <Type element="O" name="ow" class="ow" mass="16.0"/>
+    <Type element="P" name="p2" class="p2" mass="30.97"/>
+    <Type element="P" name="p3" class="p3" mass="30.97"/>
+    <Type element="P" name="p4" class="p4" mass="30.97"/>
+    <Type element="P" name="p5" class="p5" mass="30.97"/>
+    <Type element="P" name="pb" class="pb" mass="30.97"/>
+    <Type element="P" name="pc" class="pc" mass="30.97"/>
+    <Type element="P" name="pd" class="pd" mass="30.97"/>
+    <Type element="P" name="pe" class="pe" mass="30.97"/>
+    <Type element="P" name="pf" class="pf" mass="30.97"/>
+    <Type element="P" name="px" class="px" mass="30.97"/>
+    <Type element="P" name="py" class="py" mass="30.97"/>
+    <Type element="S" name="s" class="s" mass="32.06"/>
+    <Type element="S" name="s2" class="s2" mass="32.06"/>
+    <Type element="S" name="s4" class="s4" mass="32.06"/>
+    <Type element="S" name="s6" class="s6" mass="32.06"/>
+    <Type element="S" name="sh" class="sh" mass="32.06"/>
+    <Type element="S" name="sp" class="sp" mass="32.06"/>
+    <Type element="S" name="sq" class="sq" mass="32.06"/>
+    <Type element="S" name="ss" class="ss" mass="32.06"/>
+    <Type element="S" name="sx" class="sx" mass="32.06"/>
+    <Type element="S" name="sy" class="sy" mass="32.06"/>
+  </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="nb" charge="0.0"/>
+            <Atom name="C1" type="ca" charge="0.0"/>
+            <Atom name="N2" type="nb" charge="0.0"/>
+            <Atom name="C2" type="ca" charge="0.0"/>
+            <Atom name="C3" type="ca" charge="0.0"/>
+            <Atom name="C4" type="ca" charge="0.0"/>
+            <Atom name="C5" type="c3" charge="0.0"/>
+            <Atom name="C6" type="c3" charge="0.0"/>
+            <Atom name="C7" type="cc" charge="0.0"/>
+            <Atom name="C8" type="cd" charge="0.0"/>
+            <Atom name="N3" type="na" charge="0.0"/>
+            <Atom name="N4" type="nd" charge="0.0"/>
+            <Atom name="C9" type="cc" charge="0.0"/>
+            <Atom name="N5" type="nh" charge="0.0"/>
+            <Atom name="C10" type="c" charge="0.0"/>
+            <Atom name="O1" type="o" charge="0.0"/>
+            <Atom name="C11" type="ca" charge="0.0"/>
+            <Atom name="C12" type="ca" charge="0.0"/>
+            <Atom name="C13" type="ca" charge="0.0"/>
+            <Atom name="C14" type="ca" charge="0.0"/>
+            <Atom name="C15" type="ca" charge="0.0"/>
+            <Atom name="C16" type="ca" charge="0.0"/>
+            <Atom name="O2" type="os" charge="0.0"/>
+            <Atom name="C17" type="c3" charge="0.0"/>
+            <Atom name="F1" type="f" charge="0.0"/>
+            <Atom name="F2" type="f" charge="0.0"/>
+            <Atom name="F3" type="f" charge="0.0"/>
+            <Atom name="N6" type="n" charge="0.0"/>
+            <Atom name="C18" type="c3" charge="0.0"/>
+            <Atom name="C19" type="c3" charge="0.0"/>
+            <Atom name="O3" type="oh" charge="0.0"/>
+            <Atom name="N7" type="nh" charge="0.0"/>
+            <Atom name="C20" type="c3" charge="0.0"/>
+            <Atom name="C21" type="c3" charge="0.0"/>
+            <Atom name="N8" type="n4" charge="0.0"/>
+            <Atom name="C22" type="c3" charge="0.0"/>
+            <Atom name="C23" type="c3" charge="0.0"/>
+            <Atom name="C24" type="c3" charge="0.0"/>
+            <Atom name="H1" type="hc" charge="0.0"/>
+            <Atom name="H2" type="hc" charge="0.0"/>
+            <Atom name="H3" type="hc" charge="0.0"/>
+            <Atom name="H4" type="hc" charge="0.0"/>
+            <Atom name="H5" type="hn" charge="0.0"/>
+            <Atom name="H6" type="ha" charge="0.0"/>
+            <Atom name="H7" type="ha" charge="0.0"/>
+            <Atom name="H8" type="ha" charge="0.0"/>
+            <Atom name="H9" type="hn" charge="0.0"/>
+            <Atom name="H10" type="hn" charge="0.0"/>
+            <Atom name="H11" type="h1" charge="0.0"/>
+            <Atom name="H12" type="h1" charge="0.0"/>
+            <Atom name="H13" type="h1" charge="0.0"/>
+            <Atom name="H14" type="h1" charge="0.0"/>
+            <Atom name="H15" type="ho" charge="0.0"/>
+            <Atom name="H16" type="h1" charge="0.0"/>
+            <Atom name="H17" type="h1" charge="0.0"/>
+            <Atom name="H18" type="hx" charge="0.0"/>
+            <Atom name="H19" type="hx" charge="0.0"/>
+            <Atom name="H20" type="hn" charge="0.0"/>
+            <Atom name="H21" type="hx" charge="0.0"/>
+            <Atom name="H22" type="hx" charge="0.0"/>
+            <Atom name="H23" type="h1" charge="0.0"/>
+            <Atom name="H24" type="h1" charge="0.0"/>
+            <Atom name="H25" type="hx" charge="0.0"/>
+            <Atom name="H26" type="hx" charge="0.0"/>
+            <Atom name="H27" type="hx" charge="0.0"/>
+            <Atom name="H28" type="h4" charge="0.0"/>
+            <Bond atomName1="F3" atomName2="C17"/>
+            <Bond atomName1="F2" atomName2="C17"/>
+            <Bond atomName1="F1" atomName2="C17"/>
+            <Bond atomName1="C17" atomName2="O2"/>
+            <Bond atomName1="O2" atomName2="C16"/>
+            <Bond atomName1="C16" atomName2="C15"/>
+            <Bond atomName1="C16" atomName2="C11"/>
+            <Bond atomName1="C15" atomName2="C14"/>
+            <Bond atomName1="N5" atomName2="C11"/>
+            <Bond atomName1="N5" atomName2="C1"/>
+            <Bond atomName1="C11" atomName2="C12"/>
+            <Bond atomName1="C14" atomName2="C13"/>
+            <Bond atomName1="C12" atomName2="C13"/>
+            <Bond atomName1="C13" atomName2="N7"/>
+            <Bond atomName1="C23" atomName2="N7"/>
+            <Bond atomName1="C23" atomName2="C22"/>
+            <Bond atomName1="N1" atomName2="C1"/>
+            <Bond atomName1="N1" atomName2="C2"/>
+            <Bond atomName1="C1" atomName2="N2"/>
+            <Bond atomName1="N7" atomName2="C20"/>
+            <Bond atomName1="C20" atomName2="C21"/>
+            <Bond atomName1="C2" atomName2="C3"/>
+            <Bond atomName1="C22" atomName2="N8"/>
+            <Bond atomName1="N8" atomName2="C21"/>
+            <Bond atomName1="N8" atomName2="C24"/>
+            <Bond atomName1="N2" atomName2="C4"/>
+            <Bond atomName1="C3" atomName2="C4"/>
+            <Bond atomName1="C3" atomName2="C6"/>
+            <Bond atomName1="C4" atomName2="C8"/>
+            <Bond atomName1="C6" atomName2="C5"/>
+            <Bond atomName1="C18" atomName2="N3"/>
+            <Bond atomName1="C18" atomName2="C19"/>
+            <Bond atomName1="C8" atomName2="N3"/>
+            <Bond atomName1="C8" atomName2="C7"/>
+            <Bond atomName1="N3" atomName2="N4"/>
+            <Bond atomName1="C5" atomName2="C7"/>
+            <Bond atomName1="C7" atomName2="C9"/>
+            <Bond atomName1="C19" atomName2="O3"/>
+            <Bond atomName1="N4" atomName2="C9"/>
+            <Bond atomName1="C9" atomName2="C10"/>
+            <Bond atomName1="C10" atomName2="O1"/>
+            <Bond atomName1="C10" atomName2="N6"/>
+            <Bond atomName1="C5" atomName2="H1"/>
+            <Bond atomName1="C5" atomName2="H2"/>
+            <Bond atomName1="C6" atomName2="H3"/>
+            <Bond atomName1="C6" atomName2="H4"/>
+            <Bond atomName1="N5" atomName2="H5"/>
+            <Bond atomName1="C12" atomName2="H6"/>
+            <Bond atomName1="C14" atomName2="H7"/>
+            <Bond atomName1="C15" atomName2="H8"/>
+            <Bond atomName1="N6" atomName2="H9"/>
+            <Bond atomName1="N6" atomName2="H10"/>
+            <Bond atomName1="C18" atomName2="H11"/>
+            <Bond atomName1="C18" atomName2="H12"/>
+            <Bond atomName1="C19" atomName2="H13"/>
+            <Bond atomName1="C19" atomName2="H14"/>
+            <Bond atomName1="O3" atomName2="H15"/>
+            <Bond atomName1="C20" atomName2="H16"/>
+            <Bond atomName1="C20" atomName2="H17"/>
+            <Bond atomName1="C21" atomName2="H18"/>
+            <Bond atomName1="C21" atomName2="H19"/>
+            <Bond atomName1="N8" atomName2="H20"/>
+            <Bond atomName1="C22" atomName2="H21"/>
+            <Bond atomName1="C22" atomName2="H22"/>
+            <Bond atomName1="C23" atomName2="H23"/>
+            <Bond atomName1="C23" atomName2="H24"/>
+            <Bond atomName1="C24" atomName2="H25"/>
+            <Bond atomName1="C24" atomName2="H26"/>
+            <Bond atomName1="C24" atomName2="H27"/>
+            <Bond atomName1="C2" atomName2="H28"/>
+        </Residue>
+    </Residues>
+  <NonbondedForce coulomb14scale="0.8333333333333334" lj14scale="0.5">
+    <UseAttributeFromResidue name="charge"/>
+    <Atom type="c" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cs" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="c1" sigma="0.34789594943380253" epsilon="0.6677664"/>
+    <Atom type="c2" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="c3" sigma="0.3397709531243626" epsilon="0.4510352"/>
+    <Atom type="ca" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cp" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cq" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cc" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cd" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="ce" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cf" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cg" sigma="0.34789594943380253" epsilon="0.6677664"/>
+    <Atom type="ch" sigma="0.34789594943380253" epsilon="0.6677664"/>
+    <Atom type="cx" sigma="0.3397709531243626" epsilon="0.4510352"/>
+    <Atom type="cy" sigma="0.3397709531243626" epsilon="0.4510352"/>
+    <Atom type="cu" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cv" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="cz" sigma="0.3315212309943831" epsilon="0.4133792"/>
+    <Atom type="h1" sigma="0.24219972551363267" epsilon="0.0870272"/>
+    <Atom type="h2" sigma="0.2243817511508259" epsilon="0.0870272"/>
+    <Atom type="h3" sigma="0.20656377678801907" epsilon="0.0870272"/>
+    <Atom type="h4" sigma="0.25363886505455463" epsilon="0.0673624"/>
+    <Atom type="h5" sigma="0.24472987787315117" epsilon="0.0673624"/>
+    <Atom type="ha" sigma="0.262547852235958" epsilon="0.0673624"/>
+    <Atom type="hc" sigma="0.2600176998764394" epsilon="0.0870272"/>
+    <Atom type="hn" sigma="0.11064962079303015" epsilon="0.04184"/>
+    <Atom type="ho" sigma="0.053792464601313685" epsilon="0.019664800000000003"/>
+    <Atom type="hp" sigma="0.10746020338208773" epsilon="0.0602496"/>
+    <Atom type="hs" sigma="0.10890345930547507" epsilon="0.0518816"/>
+    <Atom type="hw" sigma="1.0" epsilon="0.0"/>
+    <Atom type="hx" sigma="0.18874580242521227" epsilon="0.0870272"/>
+    <Atom type="f" sigma="0.30342228542423677" epsilon="0.3481088"/>
+    <Atom type="cl" sigma="0.3465952373053176" epsilon="1.1037392"/>
+    <Atom type="br" sigma="0.36125943020590756" epsilon="1.6451488"/>
+    <Atom type="i" sigma="0.38411989131338875" epsilon="2.073172"/>
+    <Atom type="n" sigma="0.3180864783248267" epsilon="0.6845024"/>
+    <Atom type="n1" sigma="0.3273518249934863" epsilon="0.4594032"/>
+    <Atom type="n2" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="n3" sigma="0.336510263815969" epsilon="0.3589872"/>
+    <Atom type="n4" sigma="0.24995054436145359" epsilon="16.2121632"/>
+    <Atom type="na" sigma="0.3205809947356197" epsilon="0.8543728"/>
+    <Atom type="nb" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="nc" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="nd" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="ne" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="nf" sigma="0.33841678707278927" epsilon="0.3937144"/>
+    <Atom type="nh" sigma="0.3189951950173299" epsilon="0.89956"/>
+    <Atom type="no" sigma="0.336510263815969" epsilon="0.3589872"/>
+    <Atom type="ns" sigma="0.32699546550623015" epsilon="0.4912016"/>
+    <Atom type="nt" sigma="0.3359044526876336" epsilon="0.3560584"/>
+    <Atom type="nx" sigma="0.258859531542857" epsilon="10.6495352"/>
+    <Atom type="ny" sigma="0.2677685187242604" epsilon="7.0956456"/>
+    <Atom type="nz" sigma="0.2766775059056638" epsilon="4.79068"/>
+    <Atom type="n+" sigma="0.2855864930870672" epsilon="3.2752352000000005"/>
+    <Atom type="nu" sigma="0.3279041821987333" epsilon="0.646428"/>
+    <Atom type="nv" sigma="0.3368131693801367" epsilon="0.468608"/>
+    <Atom type="n7" sigma="0.3507646433062144" epsilon="0.2184048"/>
+    <Atom type="n8" sigma="0.3650190227964598" epsilon="0.13514320000000002"/>
+    <Atom type="n9" sigma="0.4044680180357141" epsilon="0.039748"/>
+    <Atom type="ni" sigma="0.3180864783248267" epsilon="0.6845024"/>
+    <Atom type="nj" sigma="0.3180864783248267" epsilon="0.6845024"/>
+    <Atom type="nk" sigma="0.258859531542857" epsilon="10.6495352"/>
+    <Atom type="nl" sigma="0.258859531542857" epsilon="10.6495352"/>
+    <Atom type="nm" sigma="0.3189951950173299" epsilon="0.89956"/>
+    <Atom type="nn" sigma="0.3189951950173299" epsilon="0.89956"/>
+    <Atom type="np" sigma="0.336510263815969" epsilon="0.3589872"/>
+    <Atom type="nq" sigma="0.336510263815969" epsilon="0.3589872"/>
+    <Atom type="n5" sigma="0.3507646433062144" epsilon="0.2184048"/>
+    <Atom type="n6" sigma="0.3507646433062144" epsilon="0.2184048"/>
+    <Atom type="o" sigma="0.3048120874245357" epsilon="0.6121192000000001"/>
+    <Atom type="oh" sigma="0.3242871334030835" epsilon="0.389112"/>
+    <Atom type="op" sigma="0.3156097798883966" epsilon="0.3037584"/>
+    <Atom type="oq" sigma="0.3156097798883966" epsilon="0.3037584"/>
+    <Atom type="os" sigma="0.3156097798883966" epsilon="0.3037584"/>
+    <Atom type="ow" sigma="1.0" epsilon="0.0"/>
+    <Atom type="p2" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="p3" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="p4" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="p5" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pb" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pc" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pd" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pe" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="pf" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="px" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="py" sigma="0.36940224448971026" epsilon="0.9602280000000001"/>
+    <Atom type="s" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="s2" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="s4" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="s6" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sh" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sp" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sq" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="ss" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sx" sigma="0.35324134174264454" epsilon="1.1815616"/>
+    <Atom type="sy" sigma="0.35324134174264454" epsilon="1.1815616"/>
+  </NonbondedForce>
+</ForceField>
diff --git a/tests/data/lig-top.xml b/tests/data/lig-top.xml
new file mode 100644
index 000000000..34e60abb5
--- /dev/null
+++ b/tests/data/lig-top.xml
@@ -0,0 +1,74 @@
+<Residues>
+    <Residue name='LIG'>
+        <Bond from='F3' to='C17'/>
+        <Bond from='F2' to='C17'/>
+        <Bond from='F1' to='C17'/>
+        <Bond from='C17' to='O2'/>
+        <Bond from='O2' to='C16'/>
+        <Bond from='C16' to='C15'/>
+        <Bond from='C16' to='C11'/>
+        <Bond from='C15' to='C14'/>
+        <Bond from='N5' to='C11'/>
+        <Bond from='N5' to='C1'/>
+        <Bond from='C11' to='C12'/>
+        <Bond from='C14' to='C13'/>
+        <Bond from='C12' to='C13'/>
+        <Bond from='C13' to='N7'/>
+        <Bond from='C23' to='N7'/>
+        <Bond from='C23' to='C22'/>
+        <Bond from='N1' to='C1'/>
+        <Bond from='N1' to='C2'/>
+        <Bond from='C1' to='N2'/>
+        <Bond from='N7' to='C20'/>
+        <Bond from='C20' to='C21'/>
+        <Bond from='C2' to='C3'/>
+        <Bond from='C22' to='N8'/>
+        <Bond from='N8' to='C21'/>
+        <Bond from='N8' to='C24'/>
+        <Bond from='N2' to='C4'/>
+        <Bond from='C3' to='C4'/>
+        <Bond from='C3' to='C6'/>
+        <Bond from='C4' to='C8'/>
+        <Bond from='C6' to='C5'/>
+        <Bond from='C18' to='N3'/>
+        <Bond from='C18' to='C19'/>
+        <Bond from='C8' to='N3'/>
+        <Bond from='C8' to='C7'/>
+        <Bond from='N3' to='N4'/>
+        <Bond from='C5' to='C7'/>
+        <Bond from='C7' to='C9'/>
+        <Bond from='C19' to='O3'/>
+        <Bond from='N4' to='C9'/>
+        <Bond from='C9' to='C10'/>
+        <Bond from='C10' to='O1'/>
+        <Bond from='C10' to='N6'/>
+        <Bond from='C5' to='H1'/>
+        <Bond from='C5' to='H2'/>
+        <Bond from='C6' to='H3'/>
+        <Bond from='C6' to='H4'/>
+        <Bond from='N5' to='H5'/>
+        <Bond from='C12' to='H6'/>
+        <Bond from='C14' to='H7'/>
+        <Bond from='C15' to='H8'/>
+        <Bond from='N6' to='H9'/>
+        <Bond from='N6' to='H10'/>
+        <Bond from='C18' to='H11'/>
+        <Bond from='C18' to='H12'/>
+        <Bond from='C19' to='H13'/>
+        <Bond from='C19' to='H14'/>
+        <Bond from='O3' to='H15'/>
+        <Bond from='C20' to='H16'/>
+        <Bond from='C20' to='H17'/>
+        <Bond from='C21' to='H18'/>
+        <Bond from='C21' to='H19'/>
+        <Bond from='N8' to='H20'/>
+        <Bond from='C22' to='H21'/>
+        <Bond from='C22' to='H22'/>
+        <Bond from='C23' to='H23'/>
+        <Bond from='C23' to='H24'/>
+        <Bond from='C24' to='H25'/>
+        <Bond from='C24' to='H26'/>
+        <Bond from='C24' to='H27'/>
+        <Bond from='C2' to='H28'/>
+    </Residue>
+</Residues>
\ No newline at end of file
diff --git a/tests/data/lig.pdb b/tests/data/lig.pdb
new file mode 100644
index 000000000..102a728d7
--- /dev/null
+++ b/tests/data/lig.pdb
@@ -0,0 +1,69 @@
+REMARK   1 CREATED WITH OPENMM 7.6, 2022-01-13
+HETATM    1  N1  LIG A   1     -43.959  14.987   8.022  1.00  0.00           N  
+HETATM    2  C1  LIG A   1     -44.170  13.741   8.211  1.00  0.00           C  
+HETATM    3  N2  LIG A   1     -43.809  13.116   9.424  1.00  0.00           N  
+HETATM    4  C2  LIG A   1     -43.349  15.775   9.031  1.00  0.00           C  
+HETATM    5  C3  LIG A   1     -42.992  15.185  10.193  1.00  0.00           C  
+HETATM    6  C4  LIG A   1     -43.249  13.756  10.359  1.00  0.00           C  
+HETATM    7  C5  LIG A   1     -41.405  15.095  12.249  1.00  0.00           C  
+HETATM    8  C6  LIG A   1     -42.331  15.977  11.325  1.00  0.00           C  
+HETATM    9  C7  LIG A   1     -41.861  13.645  12.355  1.00  0.00           C  
+HETATM   10  C8  LIG A   1     -42.724  13.081  11.541  1.00  0.00           C  
+HETATM   11  N3  LIG A   1     -42.914  11.763  11.977  1.00  0.00           N  
+HETATM   12  N4  LIG A   1     -42.137  11.543  13.076  1.00  0.00           N  
+HETATM   13  C9  LIG A   1     -41.488  12.622  13.335  1.00  0.00           C  
+HETATM   14  N5  LIG A   1     -44.702  12.908   7.219  1.00  0.00           N  
+HETATM   15  C10 LIG A   1     -40.510  12.742  14.454  1.00  0.00           C  
+HETATM   16  O1  LIG A   1     -39.982  13.815  14.738  1.00  0.00           O  
+HETATM   17  C11 LIG A   1     -45.103  11.514   7.284  1.00  0.00           C  
+HETATM   18  C12 LIG A   1     -44.195  10.590   7.720  1.00  0.00           C  
+HETATM   19  C13 LIG A   1     -44.561   9.134   7.798  1.00  0.00           C  
+HETATM   20  C14 LIG A   1     -45.816   8.749   7.423  1.00  0.00           C  
+HETATM   21  C15 LIG A   1     -46.793   9.732   6.956  1.00  0.00           C  
+HETATM   22  C16 LIG A   1     -46.474  11.050   6.883  1.00  0.00           C  
+HETATM   23  O2  LIG A   1     -47.390  12.033   6.438  1.00  0.00           O  
+HETATM   24  C17 LIG A   1     -47.858  11.964   5.076  1.00  0.00           C  
+HETATM   25  F1  LIG A   1     -48.865  11.048   4.992  1.00  0.00           F  
+HETATM   26  F2  LIG A   1     -48.336  13.205   4.673  1.00  0.00           F  
+HETATM   27  F3  LIG A   1     -46.864  11.550   4.200  1.00  0.00           F  
+HETATM   28  N6  LIG A   1     -40.171  11.604  15.192  1.00  0.00           N  
+HETATM   29  C18 LIG A   1     -43.759  10.766  11.350  1.00  0.00           C  
+HETATM   30  C19 LIG A   1     -44.422   9.875  12.402  1.00  0.00           C  
+HETATM   31  O3  LIG A   1     -43.650   8.677  12.505  1.00  0.00           O  
+HETATM   32  N7  LIG A   1     -43.622   8.150   8.249  1.00  0.00           N  
+HETATM   33  C20 LIG A   1     -44.124   6.921   8.920  1.00  0.00           C  
+HETATM   34  C21 LIG A   1     -43.078   6.214   9.812  1.00  0.00           C  
+HETATM   35  N8  LIG A   1     -41.716   6.273   9.227  1.00  0.00           N  
+HETATM   36  C22 LIG A   1     -41.308   7.688   9.088  1.00  0.00           C  
+HETATM   37  C23 LIG A   1     -42.185   8.370   8.010  1.00  0.00           C  
+HETATM   38  C24 LIG A   1     -40.777   5.598  10.127  1.00  0.00           C  
+HETATM   39  H1  LIG A   1     -41.400  15.522  13.230  1.00  0.00           H  
+HETATM   40  H2  LIG A   1     -40.431  15.088  11.806  1.00  0.00           H  
+HETATM   41  H3  LIG A   1     -43.100  16.410  11.930  1.00  0.00           H  
+HETATM   42  H4  LIG A   1     -41.709  16.719  10.870  1.00  0.00           H  
+HETATM   43  H5  LIG A   1     -44.823  13.334   6.340  1.00  0.00           H  
+HETATM   44  H6  LIG A   1     -43.249  10.895   7.998  1.00  0.00           H  
+HETATM   45  H7  LIG A   1     -46.078   7.752   7.470  1.00  0.00           H  
+HETATM   46  H8  LIG A   1     -47.737   9.420   6.678  1.00  0.00           H  
+HETATM   47  H9  LIG A   1     -40.585  10.737  14.977  1.00  0.00           H  
+HETATM   48  H10 LIG A   1     -39.519  11.670  15.926  1.00  0.00           H  
+HETATM   49  H11 LIG A   1     -43.163  10.159  10.702  1.00  0.00           H  
+HETATM   50  H12 LIG A   1     -44.524  11.266  10.793  1.00  0.00           H  
+HETATM   51  H13 LIG A   1     -45.422   9.640  12.102  1.00  0.00           H  
+HETATM   52  H14 LIG A   1     -44.463  10.377  13.346  1.00  0.00           H  
+HETATM   53  H15 LIG A   1     -43.623   8.235  11.642  1.00  0.00           H  
+HETATM   54  H16 LIG A   1     -44.442   6.232   8.165  1.00  0.00           H  
+HETATM   55  H17 LIG A   1     -44.922   7.226   9.565  1.00  0.00           H  
+HETATM   56  H18 LIG A   1     -43.360   5.188   9.928  1.00  0.00           H  
+HETATM   57  H19 LIG A   1     -43.054   6.718  10.755  1.00  0.00           H  
+HETATM   58  H20 LIG A   1     -41.715   5.818   8.314  1.00  0.00           H  
+HETATM   59  H21 LIG A   1     -41.437   8.191  10.024  1.00  0.00           H  
+HETATM   60  H22 LIG A   1     -40.279   7.737   8.797  1.00  0.00           H  
+HETATM   61  H23 LIG A   1     -41.990   9.422   8.021  1.00  0.00           H  
+HETATM   62  H24 LIG A   1     -41.938   7.941   7.062  1.00  0.00           H  
+HETATM   63  H25 LIG A   1     -40.786   6.083  11.081  1.00  0.00           H  
+HETATM   64  H26 LIG A   1     -39.791   5.643   9.713  1.00  0.00           H  
+HETATM   65  H27 LIG A   1     -41.068   4.575  10.244  1.00  0.00           H  
+HETATM   66  H28 LIG A   1     -43.181  16.782   8.880  1.00  0.00           H  
+TER      67      LIG A   1
+END
diff --git a/tests/data/lj1.pdb b/tests/data/lj1.pdb
new file mode 100644
index 000000000..57ca62a0e
--- /dev/null
+++ b/tests/data/lj1.pdb
@@ -0,0 +1,2 @@
+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   1.000  1.00  0.00           N
diff --git a/tests/data/lj1.xml b/tests/data/lj1.xml
new file mode 100644
index 000000000..796b7ed08
--- /dev/null
+++ b/tests/data/lj1.xml
@@ -0,0 +1,16 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+        </Residue>
+    </Residues>
+    <NonbondedForce>
+        <Atom type="n1" charge="0" sigma="0.1" epsilon="1"/>
+        <Atom type="n2" charge="0" sigma="0.1" epsilon="1"/>
+    </NonbondedForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/lj2.pdb b/tests/data/lj2.pdb
new file mode 100644
index 000000000..9dd3acb20
--- /dev/null
+++ b/tests/data/lj2.pdb
@@ -0,0 +1,6 @@
+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   1.000  1.00  0.00           N
+HETATM    3  N1  LIG A   2       2.700   1.600   0.200  1.00  0.00           N
+HETATM    4  N2  LIG A   2       3.700   0.600   1.200  1.00  0.00           N
+CONECT    1    2
+CONECT    3    4
\ No newline at end of file
diff --git a/tests/data/lj2.xml b/tests/data/lj2.xml
new file mode 100644
index 000000000..7694209d0
--- /dev/null
+++ b/tests/data/lj2.xml
@@ -0,0 +1,17 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+        </Residue>
+    </Residues>
+    <NonbondedForce coulomb14scale="0.8333333333333334" lj14scale="0.5">
+        <Atom type="n1" charge="0" sigma="0.2" epsilon="1"/>
+        <Atom type="n2" charge="0" sigma="0.2" epsilon="1"/>
+    </NonbondedForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/lj3.pdb b/tests/data/lj3.pdb
new file mode 100644
index 000000000..574cc00ea
--- /dev/null
+++ b/tests/data/lj3.pdb
@@ -0,0 +1,18 @@
+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
+HETATM    5  N5  LIG A   1       2.000   0.500   1.300  1.00  0.00           N
+HETATM    6  N1  LIG A   2       2.000   1.300  -0.100  1.00  0.00           N
+HETATM    7  N2  LIG A   2       3.000   0.400   0.000  1.00  0.00           N
+HETATM    8  N3  LIG A   2       2.000   1.400   0.900  1.00  0.00           N
+HETATM    9  N4  LIG A   2       3.000   0.300   0.900  1.00  0.00           N
+HETATM   10  N5  LIG A   2       4.000   0.800   1.200  1.00  0.00           N
+CONECT    1    2 
+CONECT    2    3
+CONECT    3    4
+CONECT    4    5
+CONECT    6    7
+CONECT    7    8
+CONECT    8    9
+CONECT    9   10
\ No newline at end of file
diff --git a/tests/data/lj3.xml b/tests/data/lj3.xml
new file mode 100644
index 000000000..791e38847
--- /dev/null
+++ b/tests/data/lj3.xml
@@ -0,0 +1,29 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+        <Type element="N" name="n3" class="n3" mass="14.01"/>
+        <Type element="N" name="n4" class="n4" mass="14.01"/>
+        <Type element="N" name="n5" class="n4" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+            <Atom name="N3" type="n3"/>
+            <Atom name="N4" type="n4"/>
+            <Atom name="N5" type="n5"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+            <Bond atomName1="N2" atomName2="N3"/>
+            <Bond atomName1="N3" atomName2="N4"/>
+            <Bond atomName1="N4" atomName2="N5"/>
+        </Residue>
+    </Residues>
+    <NonbondedForce coulomb14scale="0.8333333333333334" lj14scale="0.5">
+        <Atom type="n1" charge="0" sigma="0.10" epsilon="1"/>
+        <Atom type="n2" charge="0" sigma="0.11" epsilon="1"/>
+        <Atom type="n3" charge="0" sigma="0.12" epsilon="1"/>
+        <Atom type="n4" charge="0" sigma="0.09" epsilon="1"/>
+        <Atom type="n5" charge="0" sigma="0.08" epsilon="1"/>
+    </NonbondedForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/proper1.pdb b/tests/data/proper1.pdb
new file mode 100644
index 000000000..b5ef61a07
--- /dev/null
+++ b/tests/data/proper1.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/proper1.xml b/tests/data/proper1.xml
new file mode 100644
index 000000000..ee6f530e2
--- /dev/null
+++ b/tests/data/proper1.xml
@@ -0,0 +1,22 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+        <Type element="N" name="n3" class="n3" mass="14.01"/>
+        <Type element="N" name="n4" class="n4" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+            <Atom name="N3" type="n3"/>
+            <Atom name="N4" type="n4"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+            <Bond atomName1="N2" atomName2="N3"/>
+            <Bond atomName1="N3" atomName2="N4"/>
+        </Residue>
+    </Residues>
+    <PeriodicTorsionForce>
+        <Proper type1="n1" type2="n2" type3="n3" type4="n4" periodicity1="1" phase1="0.0" k1="2.092" periodicity2="2" phase2="0.0" k2="2.092" periodicity3="3" phase3="0.0" k3="2.092" periodicity4="4" phase4="0.0" k4="2.092"/>
+    </PeriodicTorsionForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/proper2.pdb b/tests/data/proper2.pdb
new file mode 100644
index 000000000..65a3eb083
--- /dev/null
+++ b/tests/data/proper2.pdb
@@ -0,0 +1,9 @@
+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
+HETATM    5  N5  LIG A   1       2.000   0.500   1.300  1.00  0.00           N
+CONECT    1    2 
+CONECT    2    3
+CONECT    3    4
+CONECT    4    5
\ No newline at end of file
diff --git a/tests/data/proper2.xml b/tests/data/proper2.xml
new file mode 100644
index 000000000..6e26acd6b
--- /dev/null
+++ b/tests/data/proper2.xml
@@ -0,0 +1,26 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+        <Type element="N" name="n3" class="n3" mass="14.01"/>
+        <Type element="N" name="n4" class="n4" mass="14.01"/>
+        <Type element="N" name="n5" class="n4" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+            <Atom name="N3" type="n3"/>
+            <Atom name="N4" type="n4"/>
+            <Atom name="N5" type="n5"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+            <Bond atomName1="N2" atomName2="N3"/>
+            <Bond atomName1="N3" atomName2="N4"/>
+            <Bond atomName1="N4" atomName2="N5"/>
+        </Residue>
+    </Residues>
+    <PeriodicTorsionForce>
+        <Proper type1="n1" type2="n2" type3="n3" type4="n4" periodicity1="1" phase1="0.0" k1="2.092" periodicity2="2" phase2="0.0" k2="2.092" periodicity3="3" phase3="0.0" k3="2.092" periodicity4="4" phase4="0.0" k4="2.092"/>
+        <Proper type1="n2" type2="n3" type3="n4" type4="n5" periodicity1="1" phase1="0.0" k1="3.092" periodicity2="2" phase2="0.0" k2="3.092" periodicity3="3" phase3="0.0" k3="3.092" periodicity4="4" phase4="0.0" k4="3.092"/>
+    </PeriodicTorsionForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/wild1.xml b/tests/data/wild1.xml
new file mode 100644
index 000000000..9fec5bfa3
--- /dev/null
+++ b/tests/data/wild1.xml
@@ -0,0 +1,22 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+        <Type element="N" name="n3" class="n3" mass="14.01"/>
+        <Type element="N" name="n4" class="n4" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+            <Atom name="N3" type="n3"/>
+            <Atom name="N4" type="n4"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+            <Bond atomName1="N2" atomName2="N3"/>
+            <Bond atomName1="N3" atomName2="N4"/>
+        </Residue>
+    </Residues>
+    <PeriodicTorsionForce>
+        <Proper type1="" type2="n2" type3="n3" type4="" periodicity1="1" phase1="0.0" k1="2.092" periodicity2="2" phase2="0.0" k2="2.092" periodicity3="3" phase3="0.0" k3="2.092" periodicity4="4" phase4="0.0" k4="2.092"/>
+    </PeriodicTorsionForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/data/wild2.xml b/tests/data/wild2.xml
new file mode 100644
index 000000000..66f96e203
--- /dev/null
+++ b/tests/data/wild2.xml
@@ -0,0 +1,22 @@
+<ForceField>
+    <AtomTypes>
+        <Type element="N" name="n1" class="n1" mass="14.01"/>
+        <Type element="N" name="n2" class="n2" mass="14.01"/>
+        <Type element="N" name="n3" class="n3" mass="14.01"/>
+        <Type element="N" name="n4" class="n4" mass="14.01"/>
+    </AtomTypes>
+    <Residues>
+        <Residue name="LIG">
+            <Atom name="N1" type="n1"/>
+            <Atom name="N2" type="n2"/>
+            <Atom name="N3" type="n3"/>
+            <Atom name="N4" type="n4"/>
+            <Bond atomName1="N1" atomName2="N2"/>
+            <Bond atomName1="N1" atomName2="N3"/>
+            <Bond atomName1="N1" atomName2="N4"/>
+        </Residue>
+    </Residues>
+    <PeriodicTorsionForce>
+        <Improper type1="n1" type2="" type3="" type4="n4" periodicity1="1" phase1="0.0" k1="2.092"/>
+    </PeriodicTorsionForce>
+</ForceField>
\ No newline at end of file
diff --git a/tests/test_classical.py b/tests/test_classical.py
new file mode 100644
index 000000000..81eea0c00
--- /dev/null
+++ b/tests/test_classical.py
@@ -0,0 +1,208 @@
+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_multipole.py b/tests/test_multipole.py
index 7e1064ac7..9cfd95193 100644
--- a/tests/test_multipole.py
+++ b/tests/test_multipole.py
@@ -2,8 +2,8 @@
 import numpy as np
 import numpy.testing as npt
 import pytest
-from admp.multipole import convert_cart2harm
-from admp.multipole import rot_global2local, rot_local2global
+from dmff.admp.multipole import convert_cart2harm
+from dmff.admp.multipole import rot_global2local, rot_local2global
 
 class TestMultipoleGeometry:
     @pytest.mark.parametrize(
diff --git a/tests/test_sptial.py b/tests/test_sptial.py
index e13c8d863..055f179ae 100644
--- a/tests/test_sptial.py
+++ b/tests/test_sptial.py
@@ -2,7 +2,7 @@
 import numpy as np
 import numpy.testing as npt
 import pytest
-from admp.spatial import (build_quasi_internal,
+from dmff.admp.spatial import (build_quasi_internal,
                           generate_construct_local_frames, pbc_shift,
                           v_pbc_shift)