From 03cf22a5d81c688952159d6bebad92a39a3773c4 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Mon, 18 Mar 2019 11:39:13 -0400
Subject: [PATCH 01/20] Add dispersion correction option

This adds dispersion correction to systems prepared using the prep
script. The use of this option is specified by the flag
"dispersion_correction" in the "PME" block under the "system" block in
the input file.
---
 examples/cli-examples/prepare_calibration.json |  5 +++--
 examples/cli-examples/prepare_simulation.json  |  3 ++-
 protons/scripts/run_prep_ffxml.py              | 11 +++--------
 3 files changed, 8 insertions(+), 11 deletions(-)

diff --git a/examples/cli-examples/prepare_calibration.json b/examples/cli-examples/prepare_calibration.json
index 4026e80..2a6ec26 100644
--- a/examples/cli-examples/prepare_calibration.json
+++ b/examples/cli-examples/prepare_calibration.json
@@ -30,11 +30,12 @@
     "_comment2": "If PME left out, nocutoff is used.",
     "PME": {
       "_comment": "Ewald + periodic system settings",
-      "ewald_error_tolerance": 1.0e-5,
+      "ewald_error_tolerance": 1.0e-4,
       "switching_distance_nm": 0.85,
       "nonbonded_cutoff_nm": 1.0,
       "barostat_interval": 25,
-      "pressure_atm": 1.0
+      "pressure_atm": 1.0,
+      "dispersion_correction": true
     },
     "temperature_k": 300.0,
     "salt_concentration_molar": 0.150
diff --git a/examples/cli-examples/prepare_simulation.json b/examples/cli-examples/prepare_simulation.json
index 370b61c..7bf6191 100644
--- a/examples/cli-examples/prepare_simulation.json
+++ b/examples/cli-examples/prepare_simulation.json
@@ -34,7 +34,8 @@
       "switching_distance_nm": 0.85,
       "nonbonded_cutoff_nm": 1.0,
       "barostat_interval": 25,
-      "pressure_atm": 1.0
+      "pressure_atm": 1.0,
+      "dispersion_correction": true
     },
     "temperature_k": 300.0,
     "salt_concentration_molar": 0.150
diff --git a/protons/scripts/run_prep_ffxml.py b/protons/scripts/run_prep_ffxml.py
index c14efd8..3988894 100644
--- a/protons/scripts/run_prep_ffxml.py
+++ b/protons/scripts/run_prep_ffxml.py
@@ -149,6 +149,7 @@ def run_prep_ffxml_main(jsonfile):
         switching_distance = float(pmeprops["switching_distance_nm"]) * unit.nanometers
         nonbondedCutoff = float(pmeprops["nonbonded_cutoff_nm"]) * unit.nanometers
         pressure = float(pmeprops["pressure_atm"]) * unit.atmosphere
+        disp_corr = bool(pmeprops["dispersion_correction"])
 
         system = forcefield.createSystem(
             topology,
@@ -161,8 +162,8 @@ def run_prep_ffxml_main(jsonfile):
         for force in system.getForces():
             if isinstance(force, mm.NonbondedForce):
                 force.setUseSwitchingFunction(True)
-
                 force.setSwitchingDistance(switching_distance)
+                force.setUseDispersionCorrection(disp_corr)
 
         # TODO disable in implicit solvent
         # NPT simulation
@@ -204,12 +205,6 @@ def run_prep_ffxml_main(jsonfile):
     compound_integrator.addIntegrator(ncmc_propagation_integrator)
     compound_integrator.setCurrentIntegrator(0)
 
-    # Script specific settings
-
-    # Register the timeout handling
-    signal.signal(signal.SIGABRT, timeout_handler)
-    script_timeout = 3600  # 1 h
-
     driver = ForceFieldProtonDrive(
         temperature,
         topology,
@@ -217,7 +212,7 @@ def run_prep_ffxml_main(jsonfile):
         forcefield,
         user_ff_paths + ["amber10-constph.xml"],
         pressure=pressure,
-        perturbations_per_trial=10000,
+        perturbations_per_trial=100_000,
         propagations_per_step=1,
     )
 

From 563486b60ac8fec290245c7a7ab1793b7f0aa554 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Thu, 21 Mar 2019 14:27:14 -0400
Subject: [PATCH 02/20] Fix broken imports in test_ligands

---
 protons/app/ions.py           | 0
 protons/tests/test_ligands.py | 5 ++---
 2 files changed, 2 insertions(+), 3 deletions(-)
 create mode 100644 protons/app/ions.py

diff --git a/protons/app/ions.py b/protons/app/ions.py
new file mode 100644
index 0000000..e69de29
diff --git a/protons/tests/test_ligands.py b/protons/tests/test_ligands.py
index be64e50..8b9f593 100644
--- a/protons/tests/test_ligands.py
+++ b/protons/tests/test_ligands.py
@@ -4,9 +4,8 @@
 from lxml import etree
 from uuid import uuid4
 from protons import app as protons_app
-from openmoltools import forcefield_generators as omtff
-from openmoltools.schrodinger import is_schrodinger_suite_installed
-from openmoltools.amber import find_gaff_dat
+from protons.app.schrodinger import is_schrodinger_suite_installed
+from protons.app.amber import find_gaff_dat
 from simtk import unit
 from simtk.openmm import app, Vec3
 from os import path, remove

From 54a00a09a60107849d76ffc25fcb353b593f1d08 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Thu, 21 Mar 2019 14:28:39 -0400
Subject: [PATCH 03/20] Initial abstraction of ion selection

This implements a new ions submodule that will feature utilities for
determining the treatment of ions in concordence with protonation state
effects.

Rationale: In the current implementation, the ions inserted/removed
are determined on the fly by a MC proposal class in
protons/app/proposals.py. For robustness, it is better to define this as
part of the definition of the state of the residue.

Example: rather than proposing to protonate aspartate, and then propose
 to change a water molecule into Cl- to maintain charge neutrality, we
 can a priori associate the protonated form of aspartate to be
 ASH:Na+Cl-, and the deprotonated form would be ASP-:Na+:H2O.
 Where this matters is when we set the protonation state at the start of
 the simulation in two different simulations, where it is possible that
 to define the states as ASP-:Na+:H2O and ASH:2 H2O for neutrality.
 While both are valid, we should have a canonical form. The new
 abstraction allows specification of what form should be canonical.

 Changes in this commit:
 The new ions module has functions for selecting ions based on one
 reference state charge (should by definition be the state with index 0
 in the residue template) and a given protonation state charge. Which
 ions are selected depends on a rule. This commit contains 3 rules:
 - No ions : neutralizing background charge, part of OpenMMs PME
 implementation is used for charge neutrality.
 - Counter ions: Changing from neutral to cation is accompanied by an
anion being added to solvent, and removing a cation ion removes an anion
, and similarly for anions. A pair of opposing charges is always changed
on or off at the same time while maintaining neutrality.
 - Replacement ions: Changing a cationic protonation state to neutral
will add a replacing cation in solvent, and changing a neutral state to
positive will remove a cation in solvent, and similarly for anions.
A pair of charges with the same sign are always changed at the same time,
phasing one in, and one out, maintaining overall neutrality.

The _TitrationState defintion in driver.py now contains information
about which ions accompany each state. This is initially set to 0 for
each state. The NCMCProtonDrive.attach_swapper function has been renamed
to `enable_neutralizing_ions`, and allows specification of one of the
three rules above, which then updates the ions specified in
the _TitrationState object. Calls to attach_swapper in other modules
have been renamed as well.

Added as well are three tests of the three rules to the test_explicit
module.

Still remaining is updating the Proposal mechanism, this commit only
adds the bookkeeping and specification of ions, not the actual changing.
---
 protons/app/driver.py                   | 139 +++++++++++++++---
 protons/app/ions.py                     | 183 ++++++++++++++++++++++++
 protons/scripts/run_simulation.py       |   2 +-
 protons/tests/test_explicit.py          | 164 ++++++++++++++++++++-
 protons/tests/test_ncmcreporter.py      |   2 +-
 protons/tests/test_titrationreporter.py |   2 +-
 6 files changed, 464 insertions(+), 28 deletions(-)

diff --git a/protons/app/driver.py b/protons/app/driver.py
index 0303b88..634f016 100644
--- a/protons/app/driver.py
+++ b/protons/app/driver.py
@@ -24,6 +24,7 @@
 )
 from .topology import Topology
 from .pka import available_pkas
+from .ions import NeutralChargeRule, choose_neutralizing_ions_by_method
 from simtk.openmm import app
 from numbers import Number
 import re
@@ -463,7 +464,15 @@ def __init__(self):
 
         self.g_k = None  # dimensionless quantity
         self.charges = list()
-        self.proton_count = None
+        self.proton_count = (
+            None
+        )  # Number of titratable protons compared to the most deprotonated state
+        self._cation_count = (
+            None
+        )  # Number of cations to maintain charge compared to other states
+        self._anion_count = (
+            None
+        )  # Number of anions to maintain charge compared to other states
         self._forces = list()
         self._target_weight = None
         # MC moves should be functions that take the positions, and return updated positions,
@@ -473,9 +482,11 @@ def __init__(self):
     @classmethod
     def from_lists(
         cls,
-        g_k,
-        charges,
-        proton_count,
+        g_k: float,
+        charges: List[float],
+        proton_count: int,
+        cation_count: int,
+        anion_count: int,
         cooh_movers: Optional[List[COOHDummyMover]] = None,
     ):
         """Instantiate a _TitrationState from g_k, proton count and a list of the charges
@@ -488,6 +499,8 @@ def from_lists(
         obj.g_k = g_k  # dimensionless quantity
         obj.charges = copy.deepcopy(charges)
         obj.proton_count = proton_count
+        obj._cation_count = cation_count
+        obj._anion_count = anion_count
         # Note that forces are to be manually added by force caching functionality in ProtonDrives
         obj._forces = list()
         obj._target_weight = None
@@ -518,6 +531,8 @@ def from_serialized_xml(cls, state_element):
         # prevent accidental modification
         state = copy.deepcopy(state_element)
         obj.proton_count = int(state.get("proton_count"))
+        obj._cation_count = int(state.get("cation_count"))
+        obj._anion_count = int(state.get("anion_count"))
         target_weight = state.get("target_weight")
         obj._target_weight = (
             None if target_weight == "None" else np.float64(target_weight)
@@ -533,7 +548,6 @@ def from_serialized_xml(cls, state_element):
             obj.charges[charge_index] = charge_value
 
         # forces is a list of forces, though currently in practice its of length one and contains only nonbonded force
-        # TODO implement GBSA forces or custom forces here
         # Inside each force is a dict containing 'atoms', and 'exceptions'
         # 'atoms' and 'exceptions' are lists
         # Inside of the list are dicts.
@@ -609,6 +623,26 @@ def total_charge(self) -> int:
         """Return the total charge of the state."""
         return int(round(sum(self.charges)))
 
+    @property
+    def anion_count(self) -> int:
+        return self._anion_count
+
+    @anion_count.setter
+    def anion_count(self, n_anions: int):
+        if type(n_anions) != int:
+            raise TypeError("The anion count should be integer.")
+        self._anion_count = n_anions
+
+    @property
+    def cation_count(self) -> int:
+        return self._cation_count
+
+    @cation_count.setter
+    def cation_count(self, n_cations: int):
+        if type(n_cations) != int:
+            raise TypeError("The cation count should be integer.")
+        self._cation_count = n_cations
+
     @property
     def forces(self):
         return self._forces
@@ -638,6 +672,8 @@ def serialize(self, index=None):
         # Only serializing values that are not properties.
         state = E.TitrationState(
             proton_count=str(self.proton_count),
+            cation_count=str(self._cation_count),
+            anion_count=str(self._anion_count),
             target_weight=str(self.target_weight),
             index=index,
             g_k=str(self.g_k),
@@ -1446,7 +1482,7 @@ def adjust_to_ph(self, pH):
         pass
 
     @abstractmethod
-    def attach_swapper(self, swapper: Swapper, proposal=None):
+    def enable_neutralizing_ions(self, swapper: Swapper, proposal=None):
         """Attach a saltswap.swapper object that is used for maintaining total charges.
 
         The `swapper` will be used for bookkeeping of solvent/buffer ions in the system. In order to
@@ -1545,7 +1581,7 @@ def __init__(
         self.calibration_state: _SAMSState = None
 
         # A salt swap swapper can later be attached to enable counterion coupling to protonation state changes
-        # Using the `attach_swapper` method
+        # Using the `enable_neutralizing_ions` method
         self.swapper = None
         # The total excess charge from ions, applied as counter-charge to protonation state changes.
         # Positive indicates the amount of cations that have been added to the system
@@ -1553,11 +1589,11 @@ def __init__(
         # The drive should never add cations and anions at the same time.
         self.excess_ions = 0
 
-        # A dict of ion parameters, indexed by integers. Set from the swapper in attach_swapper.
+        # A dict of ion parameters, indexed by integers. Set from the swapper in enable_neutralizing_ions.
         self._ion_parameters = None
 
         # The method used to select ions. Should be a subclass of SaltSwapProposal
-        # This variable is set using the `attach_swapper` method.
+        # This variable is set using the `enable_neutralizing_ions` method.
         self.swap_proposal = None
 
         # Record the forces that need to be switched off for NCMC
@@ -1689,7 +1725,12 @@ def attach_context(self, context):
         for force_index, force in enumerate(self.forces_to_update):
             force.updateParametersInContext(self.context)
 
-    def attach_swapper(self, swapper: Swapper, proposal: SaltSwapProposal = None):
+    def enable_neutralizing_ions(
+        self,
+        swapper: Swapper,
+        proposal: SaltSwapProposal = None,
+        neutral_charge_rule: NeutralChargeRule = NeutralChargeRule.REPLACEMENT_IONS,
+    ):
         """
         Provide a saltswapper to enable maintaining charge neutrality.
 
@@ -1698,6 +1739,7 @@ def attach_swapper(self, swapper: Swapper, proposal: SaltSwapProposal = None):
         swapper - a saltswap.Swapper object that is used for ion manipulation and bookkeeping.
         proposal - optional, a SaltSwapProposal derived class that is used to select ions. If not provided it uses
         the OneDirectionChargeProposal
+        neutral_charge_rule - The rule that assigns what ions should accompany each state to maintain charge neutrality.
 
         """
         if not isinstance(swapper, Swapper):
@@ -1720,6 +1762,22 @@ def attach_swapper(self, swapper: Swapper, proposal: SaltSwapProposal = None):
             self.swap_proposal = proposal
         else:
             self.swap_proposal = OneDirectionChargeProposal()
+
+        # Assign ions to each state depending on the specified rule
+        for r, residue in enumerate(self.titrationGroups):
+            for s, state in enumerate(residue.titration_states):
+                # Determine the amount of ions that accompany the state
+                if s == 0:
+                    n_cations, n_anions = 0, 0
+                else:
+                    reference_charge = residue.titration_states[0].total_charge
+                    this_state_charge = state.total_charge
+                    n_cations, n_anions = choose_neutralizing_ions_by_method(
+                        reference_charge, this_state_charge, neutral_charge_rule
+                    )
+                state.cation_count = n_cations
+                state.anion_count = n_anions
+
         return
 
     def enable_calibration(
@@ -2325,6 +2383,8 @@ def _add_titration_state(
         relative_energy,
         charges,
         proton_count: int,
+        cation_count: int,
+        anion_count: int,
         cooh_movers: Optional[List[COOHDummyMover]] = None,
     ):
         """
@@ -2341,6 +2401,10 @@ def _add_titration_state(
             the atomic charges for this titration state
         proton_count : int
             number of protons in this titration state
+        cation_count: int
+            number of cations added/removed to maintain charge neutrality
+        anion_count: int
+            number of anions added/removed to maintain charge neutrality
         cooh_movers : list of COOHDummyMovers that this state can use
 
         Notes
@@ -2366,6 +2430,8 @@ def _add_titration_state(
             relative_energy * self.beta,
             copy.deepcopy(charges),
             proton_count,
+            cation_count,
+            anion_count,
             cooh_movers,
         )
         self.titrationGroups[titration_group_index].add_state(state)
@@ -2467,6 +2533,8 @@ def _set_titration_state(
             the titration state to set as active
         """
 
+        # TODO add concerted salt update
+
         # Check parameters for validity.
         self._validate_indices(titration_group_index, titration_state_index)
 
@@ -2878,7 +2946,6 @@ def _perform_ncmc_protocol(
 
         # Extracting the final state's weight.
         g_final = self.calculate_gk()
-        print(g_final, g_initial)
         # Extract the internally calculated work from the integrator
         work += g_final - g_initial
 
@@ -3357,13 +3424,13 @@ class AmberProtonDrive(NCMCProtonDrive):
 
     def __init__(
         self,
-        temperature,
-        topology,
-        system,
-        cpin_filename,
-        pressure=None,
-        perturbations_per_trial=0,
-        propagations_per_step=1,
+        temperature: unit.Quantity,
+        topology: app.Topology,
+        system: mm.System,
+        cpin_filename: str,
+        pressure: Optional[unit.Quantity] = None,
+        perturbations_per_trial: int = 0,
+        propagations_per_step: int = 1,
     ):
         """
         Initialize a Monte Carlo titration driver for simulation of protonation states and tautomers.
@@ -3384,6 +3451,8 @@ def __init__(
             Number of perturbation steps per NCMC switching trial, or 0 if instantaneous Monte Carlo is to be used.
         propagations_per_step : int, optional, default=1
             Number of propagation steps in between perturbation steps.
+        neutral_charge_rule: Rule used to pick ions for maintaining charge neutrality.
+            Default: Replace charges with same sign charge.
 
         Things to do
         ------------
@@ -3463,8 +3532,16 @@ def __init__(
                 proton_count = namelist["PROTCNT"][first_state + titration_state]
                 # Create titration state.
 
+                # The amount of ions that accompany the state defaults to 0
+                n_cations, n_anions = 0, 0
+
                 self._add_titration_state(
-                    group_index, relative_energy, charges, proton_count
+                    group_index,
+                    relative_energy,
+                    charges,
+                    proton_count,
+                    n_cations,
+                    n_anions,
                 )
                 self._cache_force(group_index, titration_state)
             # Set default state for this group.
@@ -3620,7 +3697,12 @@ def __init__(
         return
 
     def _add_xml_titration_groups(
-        self, topology, system, forcefield, ffxml_residues, selected_residue_indices
+        self,
+        topology: app.Topology,
+        system: mm.System,
+        forcefield: app.ForceField,
+        ffxml_residues: Dict[str, etree.ElementTree],
+        selected_residue_indices: List[int],
     ):
         """
         Create titration groups for the selected residues in the topology, using ffxml information gathered earlier.
@@ -3631,6 +3713,8 @@ def _add_xml_titration_groups(
         forcefield - OpenMM ForceField object
         ffxml_residues - dict of residue ffxml templates
         selected_residue_indices - Residues to treat using Protons.
+        neutral_charge_rule: Rule used to pick ions for maintaining charge neutrality.
+            Default: Replace charges with same sign charge.
 
         Returns
         -------
@@ -3727,8 +3811,9 @@ def _add_xml_titration_groups(
             )
 
             # Define titration states.
-
-            for state_block in protons_block.xpath("State"):
+            for state_block in sorted(
+                protons_block.xpath("State"), key=lambda x: int(x.get("index"))
+            ):
                 # Extract charges for this titration state.
                 # is defined in elementary_charge units
                 state_index = int(state_block.get("index"))
@@ -3778,9 +3863,17 @@ def _add_xml_titration_groups(
                         COOHDummyMover.from_system(system, cooh_system_indices)
                     )
 
+                # Determine the amount of ions that accompany the state
+                n_cations, n_anions = 0, 0
                 # Create titration state.
                 self._add_titration_state(
-                    group_index, relative_energy, charges, proton_count, cooh_movers
+                    group_index,
+                    relative_energy,
+                    charges,
+                    proton_count,
+                    n_cations,
+                    n_anions,
+                    cooh_movers,
                 )
                 self._cache_force(group_index, state_index)
 
diff --git a/protons/app/ions.py b/protons/app/ions.py
index e69de29..1e207a5 100644
--- a/protons/app/ions.py
+++ b/protons/app/ions.py
@@ -0,0 +1,183 @@
+from typing import Tuple
+from enum import Enum
+
+
+class NeutralChargeRule(Enum):
+    """
+    Strict enumeration of different methods to maintain charge neutrality for single residues.
+    """
+
+    # Ions will not be used to neutralize system. This means OpenMM will add a neutralizing background charge.
+    NO_IONS = 0
+
+    # Inserted ions will be countered, and removed ions will be accompanied by removing a counter charge.
+    COUNTER_IONS = 1
+
+    # Removed charges will be replaced, and added charges will replace a charge in solvent.
+    REPLACEMENT_IONS = 2
+
+
+def choose_neutralizing_ions_by_method(
+    reference_state_charge: int, to_state_charge: int, rule: NeutralChargeRule
+) -> Tuple[int, int]:
+    """Pick ions using specific rule for single residue changes.
+
+    Notes
+    -----
+    To ensure consistency, for multiple changes, calculate result for individual residues separately and sum up the
+    delta ion results.
+
+    Parameters
+    ----------
+    reference_state_charge - The charge of a reference state (assumed to be charge neutral)
+    to_state_charge - Charge of a state that needs to be neutralized according to rule.
+    rule - The rule (see ``NeutralChargeRule`` used to determine ionic changes.
+
+    Returns
+    -------
+    delta_cations, delta_anions
+    """
+
+    # No ions
+    if rule is NeutralChargeRule.NO_IONS:
+        return 0, 0
+
+    # Add or remove a counter charge
+    elif rule is NeutralChargeRule.COUNTER_IONS:
+        return _delta_ions_by_counter_charge(reference_state_charge, to_state_charge)
+
+    # Add or remove a replacement charge
+    elif rule is NeutralChargeRule.REPLACEMENT_IONS:
+        return _delta_ions_by_replacement_charge(
+            reference_state_charge, to_state_charge
+        )
+
+
+def _delta_ions_by_counter_charge(
+    reference_state_charge: int, to_state_charge: int
+) -> Tuple[int, int]:
+    """Calculate the change in ionic composition between titration states using counter ion.
+
+    Parameters
+    ----------
+    reference_state_charge - the charge of a single reference state for
+
+    """
+
+    delta_cation = 0
+    delta_anion = 0
+
+    charge_to_counter = to_state_charge - reference_state_charge
+
+    counter = 0
+    while abs(charge_to_counter) > 0:
+        # The protonation state change annihilates a positive charge
+        if (reference_state_charge > 0 >= to_state_charge) or (
+            0 < to_state_charge < reference_state_charge
+        ):
+            # annihilate a solvent anion
+            delta_anion -= 1
+            charge_to_counter += 1
+            reference_state_charge -= (
+                1
+            )  # One part of the initial charge has been countered
+
+        # The protonation state change annihilates a negative charge
+        elif reference_state_charge < 0 <= to_state_charge or (
+            0 > to_state_charge > reference_state_charge
+        ):
+            # annihilate a solvent cation
+            delta_cation -= 1
+            charge_to_counter -= 1
+            reference_state_charge += 1
+
+        # The protonation state change adds a negative charge
+        elif reference_state_charge == 0 > to_state_charge or (
+            0 > reference_state_charge > to_state_charge
+        ):
+            # add a positive charge
+            delta_cation += 1
+            charge_to_counter += 1
+            reference_state_charge -= 1
+
+        # The protonation state adds a positive charge
+        elif (reference_state_charge == 0 < to_state_charge) or (
+            0 < reference_state_charge < to_state_charge
+        ):
+            # add an anion
+            delta_anion += 1
+            charge_to_counter -= 1
+            reference_state_charge += 1
+        else:
+            raise ValueError("Impossible scenario reached.")
+
+        counter += 1
+        if counter > 10000:
+            raise RuntimeError(
+                "Infinite while loop predicted for salt resolution. Halting."
+            )
+
+    return delta_cation, delta_anion
+
+
+def _delta_ions_by_replacement_charge(
+    reference_state_charge: int, to_state_charge: int
+) -> Tuple[int, int]:
+    """Calculate the change in ionic composition between titration states by adding replacement ion.
+
+    N.B.: This is similar to the approach employed by Chen and Roux 2015. TODO add reference.
+    """
+
+    # Note that we don't allow for direct transitions between ions of different charge.
+
+    delta_cation = 0
+    delta_anion = 0
+
+    charge_to_counter = to_state_charge - reference_state_charge
+
+    counter = 0
+    while abs(charge_to_counter) > 0:
+        # The protonation state change annihilates a positive charge
+        if (reference_state_charge > 0 >= to_state_charge) or (
+            0 < to_state_charge < reference_state_charge
+        ):
+            delta_cation += 1
+            charge_to_counter += 1
+            reference_state_charge -= (
+                1
+            )  # One part of the initial charge has been countered
+
+        # The protonation state change annihilates a negative charge
+        elif reference_state_charge < 0 <= to_state_charge or (
+            0 > to_state_charge > reference_state_charge
+        ):
+            delta_anion += 1
+            charge_to_counter -= 1
+            reference_state_charge += 1
+
+        # The protonation state change adds a negative charge
+        elif reference_state_charge == 0 > to_state_charge or (
+            0 > reference_state_charge > to_state_charge
+        ):
+            delta_anion -= 1
+            charge_to_counter += 1
+            reference_state_charge -= 1
+
+        # The protonation state adds a positive charge
+        elif (reference_state_charge == 0 < to_state_charge) or (
+            0 < reference_state_charge < to_state_charge
+        ):
+            # remove cation
+            delta_cation -= 1
+            charge_to_counter -= 1
+            reference_state_charge += 1
+        else:
+            raise ValueError("Impossible scenario reached.")
+
+        counter += 1
+        if counter > 10000:
+            raise RuntimeError(
+                "Infinite while loop predicted for salt resolution. Halting."
+            )
+
+    return delta_cation, delta_anion
diff --git a/protons/scripts/run_simulation.py b/protons/scripts/run_simulation.py
index f5a0cc6..df56d68 100644
--- a/protons/scripts/run_simulation.py
+++ b/protons/scripts/run_simulation.py
@@ -167,7 +167,7 @@ def run_main(jsonfile):
         deserialize_state_vector(saltswap_element, swapper)
         # If counterion is false, openmm automatically uses a neutralizing background charge
         if run["counter-ion"]:
-            driver.attach_swapper(swapper)
+            driver.enable_neutralizing_ions(swapper)
 
     else:
         salinator = None
diff --git a/protons/tests/test_explicit.py b/protons/tests/test_explicit.py
index 56078c5..e3c150f 100644
--- a/protons/tests/test_explicit.py
+++ b/protons/tests/test_explicit.py
@@ -18,6 +18,7 @@
 from protons.app import SAMSCalibrationEngine
 from protons.app import UniformProposal
 from protons.app.proposals import OneDirectionChargeProposal
+from protons.app import ions
 from . import get_test_data
 from .utilities import SystemSetup, create_compound_gbaoab_integrator, hasCUDA
 
@@ -885,7 +886,166 @@ def test_saltswap_incorporation(self):
         salinator.neutralize()
         salinator.initialize_concentration()
         swapper = salinator.swapper
-        driver.attach_swapper(swapper)
+        driver.enable_neutralizing_ions(swapper)
+
+        driver.adjust_to_ph(7.4)
+        compound_integrator.step(1)
+        driver.update(UniformProposal())
+
+    def test_saltswap_incorporation_noions(self):
+        """Test if the attachment of a swapper works."""
+        testsystem = self.setup_imidazole_explicit()
+        compound_integrator = create_compound_gbaoab_integrator(testsystem)
+        driver = ForceFieldProtonDrive(
+            testsystem.temperature,
+            testsystem.topology,
+            testsystem.system,
+            testsystem.forcefield,
+            testsystem.ffxml_filename,
+            pressure=testsystem.pressure,
+            perturbations_per_trial=0,
+        )
+        platform = openmm.Platform.getPlatformByName(self.default_platform)
+        context = openmm.Context(testsystem.system, compound_integrator, platform)
+        context.setPositions(testsystem.positions)  # set to minimized positions
+        context.setVelocitiesToTemperature(testsystem.temperature)
+        driver.attach_context(context)
+
+        # The salinator initializes the system salts
+        salinator = Salinator(
+            context=context,
+            system=testsystem.system,
+            topology=testsystem.topology,
+            ncmc_integrator=compound_integrator.getIntegrator(1),
+            salt_concentration=0.2 * unit.molar,
+            pressure=testsystem.pressure,
+            temperature=testsystem.temperature,
+        )
+        salinator.neutralize()
+        salinator.initialize_concentration()
+        swapper = salinator.swapper
+        driver.enable_neutralizing_ions(
+            swapper, neutral_charge_rule=ions.NeutralChargeRule.NO_IONS
+        )
+
+        assert (
+            driver.titrationGroups[0].titration_states[0].anion_count == 0
+        ), "Reference state ions should be 0"
+        assert (
+            driver.titrationGroups[0].titration_states[0].cation_count == 0
+        ), "Reference state ions should be 0"
+        assert (
+            driver.titrationGroups[0].titration_states[1].anion_count == 0
+        ), "No anions should be added/removed"
+        assert (
+            driver.titrationGroups[0].titration_states[1].cation_count == 0
+        ), "No cations should be added/removed."
+
+        driver.adjust_to_ph(7.4)
+        compound_integrator.step(1)
+        driver.update(UniformProposal())
+
+    def test_saltswap_incorporation_counterions(self):
+        """Test if the attachment of a swapper works."""
+        testsystem = self.setup_imidazole_explicit()
+        compound_integrator = create_compound_gbaoab_integrator(testsystem)
+        driver = ForceFieldProtonDrive(
+            testsystem.temperature,
+            testsystem.topology,
+            testsystem.system,
+            testsystem.forcefield,
+            testsystem.ffxml_filename,
+            pressure=testsystem.pressure,
+            perturbations_per_trial=0,
+        )
+        platform = openmm.Platform.getPlatformByName(self.default_platform)
+        context = openmm.Context(testsystem.system, compound_integrator, platform)
+        context.setPositions(testsystem.positions)  # set to minimized positions
+        context.setVelocitiesToTemperature(testsystem.temperature)
+        driver.attach_context(context)
+
+        # The salinator initializes the system salts
+        salinator = Salinator(
+            context=context,
+            system=testsystem.system,
+            topology=testsystem.topology,
+            ncmc_integrator=compound_integrator.getIntegrator(1),
+            salt_concentration=0.2 * unit.molar,
+            pressure=testsystem.pressure,
+            temperature=testsystem.temperature,
+        )
+        salinator.neutralize()
+        salinator.initialize_concentration()
+        swapper = salinator.swapper
+        driver.enable_neutralizing_ions(
+            swapper, neutral_charge_rule=ions.NeutralChargeRule.COUNTER_IONS
+        )
+
+        assert (
+            driver.titrationGroups[0].titration_states[0].anion_count == 0
+        ), "Reference state ions should be 0"
+        assert (
+            driver.titrationGroups[0].titration_states[0].cation_count == 0
+        ), "Reference state ions should be 0"
+        assert (
+            driver.titrationGroups[0].titration_states[1].anion_count == 1
+        ), "One anion should be added as counter charge"
+        assert (
+            driver.titrationGroups[0].titration_states[1].cation_count == 0
+        ), "No cations should be added/removed."
+
+        driver.adjust_to_ph(7.4)
+        compound_integrator.step(1)
+        driver.update(UniformProposal())
+
+    def test_saltswap_incorporation_replacementions(self):
+        """Test if the attachment of a swapper works."""
+        testsystem = self.setup_imidazole_explicit()
+        compound_integrator = create_compound_gbaoab_integrator(testsystem)
+        driver = ForceFieldProtonDrive(
+            testsystem.temperature,
+            testsystem.topology,
+            testsystem.system,
+            testsystem.forcefield,
+            testsystem.ffxml_filename,
+            pressure=testsystem.pressure,
+            perturbations_per_trial=0,
+        )
+        platform = openmm.Platform.getPlatformByName(self.default_platform)
+        context = openmm.Context(testsystem.system, compound_integrator, platform)
+        context.setPositions(testsystem.positions)  # set to minimized positions
+        context.setVelocitiesToTemperature(testsystem.temperature)
+        driver.attach_context(context)
+
+        # The salinator initializes the system salts
+        salinator = Salinator(
+            context=context,
+            system=testsystem.system,
+            topology=testsystem.topology,
+            ncmc_integrator=compound_integrator.getIntegrator(1),
+            salt_concentration=0.2 * unit.molar,
+            pressure=testsystem.pressure,
+            temperature=testsystem.temperature,
+        )
+        salinator.neutralize()
+        salinator.initialize_concentration()
+        swapper = salinator.swapper
+        driver.enable_neutralizing_ions(
+            swapper, neutral_charge_rule=ions.NeutralChargeRule.REPLACEMENT_IONS
+        )
+
+        assert (
+            driver.titrationGroups[0].titration_states[0].anion_count == 0
+        ), "Reference state ions should be 0"
+        assert (
+            driver.titrationGroups[0].titration_states[0].cation_count == 0
+        ), "Reference state ions should be 0"
+        assert (
+            driver.titrationGroups[0].titration_states[1].anion_count == 0
+        ), "No anions should be added as counter charge"
+        assert (
+            driver.titrationGroups[0].titration_states[1].cation_count == -1
+        ), "One cations should be removed."
 
         driver.adjust_to_ph(7.4)
         compound_integrator.step(1)
@@ -924,7 +1084,7 @@ def test_saltswap_total_charge(self):
         salinator.neutralize()
         salinator.initialize_concentration()
         swapper = salinator.swapper
-        driver.attach_swapper(swapper)
+        driver.enable_neutralizing_ions(swapper)
 
         driver.adjust_to_ph(7.4)
         swap_proposal = OneDirectionChargeProposal()
diff --git a/protons/tests/test_ncmcreporter.py b/protons/tests/test_ncmcreporter.py
index 7f79f39..9f827f0 100644
--- a/protons/tests/test_ncmcreporter.py
+++ b/protons/tests/test_ncmcreporter.py
@@ -267,7 +267,7 @@ def test_reports_every_perturbation_saltswap(self):
         salinator.neutralize()
         salinator.initialize_concentration()
         swapper = salinator.swapper
-        driver.attach_swapper(swapper)
+        driver.enable_neutralizing_ions(swapper)
 
         newreporter = ncr.NCMCReporter(filename, 1, cumulativeworkInterval=1)
         simulation.update_reporters.append(newreporter)
diff --git a/protons/tests/test_titrationreporter.py b/protons/tests/test_titrationreporter.py
index 2fd5f22..9e2eab1 100644
--- a/protons/tests/test_titrationreporter.py
+++ b/protons/tests/test_titrationreporter.py
@@ -177,7 +177,7 @@ def test_reports_with_salt(self):
             cationName="Na+",
             anionName="Cl-",
         )
-        driver.attach_swapper(swapper)
+        driver.enable_neutralizing_ions(swapper)
 
         num_titratable = len(driver.titrationGroups)
         simulation = app.ConstantPHSimulation(

From bd65b3763782791442a43e6cd5a00c7fa0712dc2 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Mon, 25 Mar 2019 15:19:04 -0400
Subject: [PATCH 04/20] Refactor updating of ions based on new strategy

This uses the previously implemented mechanism for determining the ions
needed alongside each titration state to update ionic states with
saltswap.

The refacting is quite extensive, as I've included a few refactors to
reduce code duplication and make certain parts of the process more
modular. This includes things such as the way the state vector is
updated, which is now done primarily by a function in the new
saltswap_utils module.

I've updated and exposed the
NCMCProtonDrive.set_titration_state function to allow it to be used with
ions. In most cases where it was previously used, we still choose ions
externally, and update those separately, but now one can also change the
protonation state without using MCMC (for instance, to sample
equilibrium configurations) with the right ions alongside it.

The SaltSwapProposal class no longer selects how many ions should be
added/deleted, since this is now dependent on the state, rather than
being derived on the fly. I've simplified them and I removed the
old OneDirectionChargeProposal class with a UniformSwapProposal class
that selects ions/waters to swap based on a delta_ion count.
This also fixes a bug in the calculation of the number of possible
ions to pick.
---
 protons/app/driver.py                   | 424 ++++++++++++++----------
 protons/app/proposals.py                | 326 ++++--------------
 protons/app/saltswap_utils.py           |  48 +++
 protons/tests/test_cooh.py              |   2 +-
 protons/tests/test_explicit.py          | 152 +--------
 protons/tests/test_ions.py              |  74 +++++
 protons/tests/test_titrationreporter.py |  24 +-
 7 files changed, 467 insertions(+), 583 deletions(-)
 create mode 100644 protons/app/saltswap_utils.py
 create mode 100644 protons/tests/test_ions.py

diff --git a/protons/app/driver.py b/protons/app/driver.py
index 634f016..7cbd4f8 100644
--- a/protons/app/driver.py
+++ b/protons/app/driver.py
@@ -14,15 +14,15 @@
 import os
 from simtk import unit
 from simtk import openmm as mm
-import saltswap
 from saltswap.swapper import Swapper
 from .proposals import (
     _StateProposal,
     SaltSwapProposal,
-    OneDirectionChargeProposal,
+    UniformSwapProposal,
     COOHDummyMover,
 )
 from .topology import Topology
+from .saltswap_utils import update_fractional_stateVector
 from .pka import available_pkas
 from .ions import NeutralChargeRule, choose_neutralizing_ions_by_method
 from simtk.openmm import app
@@ -51,6 +51,7 @@ def __init__(self):
         Notes
         -----
         This class should not be instantiated directly. Use `from_lists` or `from_serialized_xml` instead.
+        This class is intended for internal use by the ProtonDrive.
 
         """
         # The indices of the residue atoms in the system
@@ -364,9 +365,10 @@ def state_index(self):
         return self._state
 
     @state.setter
-    def state(self, state):
+    def state(self, state: int):
         """
-        state - int
+        Set the titration state index. Warning: does not update the parameters.
+        This should only be modified by a proton drive.
         """
 
         if state > len(self):
@@ -457,10 +459,10 @@ def total_charges(self):
 
 
 class _TitrationState:
-    """Representation of a titration state"""
+    """Representation of a titration state."""
 
     def __init__(self):
-        """Instantiate a _TitrationState"""
+        """Instantiate a _TitrationState, for internal use by ProtonDrive classes."""
 
         self.g_k = None  # dimensionless quantity
         self.charges = list()
@@ -1582,12 +1584,7 @@ def __init__(
 
         # A salt swap swapper can later be attached to enable counterion coupling to protonation state changes
         # Using the `enable_neutralizing_ions` method
-        self.swapper = None
-        # The total excess charge from ions, applied as counter-charge to protonation state changes.
-        # Positive indicates the amount of cations that have been added to the system
-        # Negative indicates the amount of anions that have been added to the system
-        # The drive should never add cations and anions at the same time.
-        self.excess_ions = 0
+        self.swapper: Swapper = None
 
         # A dict of ion parameters, indexed by integers. Set from the swapper in enable_neutralizing_ions.
         self._ion_parameters = None
@@ -1749,9 +1746,6 @@ def enable_neutralizing_ions(
 
         nwat, ncat, nani = swapper.get_identity_counts()
 
-        # The excess amount of ions, positive if cations, negative if more anions
-        self.excess_ions = ncat - nani
-
         self._ion_parameters = {
             0: self.swapper.water_parameters,
             1: self.swapper.cation_parameters,
@@ -1761,7 +1755,7 @@ def enable_neutralizing_ions(
         if proposal is not None:
             self.swap_proposal = proposal
         else:
-            self.swap_proposal = OneDirectionChargeProposal()
+            self.swap_proposal = UniformSwapProposal()
 
         # Assign ions to each state depending on the specified rule
         for r, residue in enumerate(self.titrationGroups):
@@ -2437,7 +2431,7 @@ def _add_titration_state(
         self.titrationGroups[titration_group_index].add_state(state)
         return
 
-    def _get_titration_state(self, titration_group_index):
+    def get_titration_state(self, titration_group_index: int) -> int:
         """
         Return the current titration state for the specified titratable group.
 
@@ -2518,8 +2512,12 @@ def _validate_indices(self, titration_group_index, titration_state_index):
                 )
             )
 
-    def _set_titration_state(
-        self, titration_group_index, titration_state_index, updateParameters=True
+    def set_titration_state(
+        self,
+        titration_group_index: int,
+        titration_state_index: int,
+        updateContextParameters: bool = True,
+        updateIons: bool = True,
     ):
         """
         Change the titration state of the designated group for the provided state.
@@ -2531,16 +2529,43 @@ def _set_titration_state(
             the index of the titratable group whose titration state should be updated
         titration_state_index : int
             the titration state to set as active
+        updateContextParameters : bool
+            automatically update the parameters in context, default True
+        updateIons : update the ions/waters using saltswap alongside the titration state.
         """
 
-        # TODO add concerted salt update
+        initial_titration_states = copy.deepcopy(self.titrationStates)
+        final_titration_states = copy.deepcopy(self.titrationStates)
+        final_titration_states[titration_group_index] = titration_state_index
 
-        # Check parameters for validity.
-        self._validate_indices(titration_group_index, titration_state_index)
+        if np.all(initial_titration_states == final_titration_states):
+            return
 
+            # Check parameters for validity.
+        self._validate_indices(titration_group_index, titration_state_index)
         self._update_forces(titration_group_index, titration_state_index)
+
+        # Update ions
+        if updateIons and self.swapper is not None:
+
+            logp_ratio_salt_proposal, proposed_ion_states, saltswap_residue_indices, saltswap_states = self._select_neutralizing_ions(
+                initial_titration_states, final_titration_states
+            )
+
+            new_salt_vector = copy.deepcopy(self.swapper.stateVector)
+
+            # The saltswap indices are updated to indicate the change of species
+            for saltswap_residue, (from_ion_state, to_ion_state) in zip(
+                saltswap_residue_indices, saltswap_states
+            ):
+                new_salt_vector[saltswap_residue] = to_ion_state
+
+            update_fractional_stateVector(
+                self.swapper, new_salt_vector, fraction=1.0, set_vector_indices=True
+            )
+
         # The context needs to be updated after the force parameters are updated
-        if self.context is not None and updateParameters:
+        if self.context is not None and updateContextParameters:
             for force_index, force in enumerate(self.forces_to_update):
                 force.updateParametersInContext(self.context)
         self.titrationGroups[titration_group_index].state = titration_state_index
@@ -2799,11 +2824,10 @@ def _cache_force(self, titration_group_index, titration_state_index):
 
     def _perform_ncmc_protocol(
         self,
-        titration_group_indices,
-        initial_titration_states,
-        final_titration_states,
-        salt_residue_indices=None,
-        salt_states=None,
+        titration_group_indices: List[int],
+        initial_titration_states: List[int],
+        final_titration_states: List[int],
+        final_salt_vector: Optional[np.ndarray] = None,
     ):
         """
         Performs non-equilibrium candidate Monte Carlo (NCMC) for attempting an change from the initial protonation
@@ -2828,12 +2852,8 @@ def _perform_ncmc_protocol(
         final_titration_states :
             The final protonation state of the titration groups
 
-        salt_residue_indices: optional, list of int
-            The indices of saltswap residues that are to be updated during the ncmc protocol.
-
-        salt_states: optional, list of tuples(int,int)
-            The indices of the initial and final states of the specified salt residues.
-
+        final_salt_vector :
+            The saltswap state vector at the end of the protocol.
 
         Returns
         -------
@@ -2847,15 +2867,11 @@ def _perform_ncmc_protocol(
         ncmc_integrator = self.ncmc_integrator
         update_salt = False
 
-        if salt_residue_indices is not None and salt_states is not None:
+        if final_salt_vector is not None and self.swapper is not None:
             update_salt = True
-        elif salt_residue_indices is not None and salt_states is None:
-            raise ValueError(
-                "Need to provide states of the salt changes when specifying salt indices."
-            )
-        elif salt_states is not None and salt_residue_indices is None:
-            raise ValueError(
-                "Need to specify the salt_residue_indices when specifying salt state changes."
+        elif final_salt_vector is not None and self.swapper is None:
+            raise RuntimeError(
+                "Can not update saltswap vector because no swapper is attached."
             )
 
         # Reset integrator statistics
@@ -2901,15 +2917,13 @@ def _perform_ncmc_protocol(
                 )
 
             if update_salt:
-                for salt_residue, (from_state, to_state) in zip(
-                    salt_residue_indices, salt_states
-                ):
-                    self.swapper.update_fractional_ion(
-                        salt_residue,
-                        self._ion_parameters[from_state],
-                        self._ion_parameters[to_state],
-                        titration_lambda,
-                    )
+                update_fractional_stateVector(
+                    self.swapper,
+                    final_salt_vector,
+                    fraction=titration_lambda,
+                    set_vector_indices=False,
+                )
+
             for force_index, force in enumerate(self.forces_to_update):
                 force.updateParametersInContext(self.context)
 
@@ -2980,7 +2994,12 @@ def sum_of_gk(self):
             g_total += titration_state.g_k
         return g_total
 
-    def _attempt_state_change(self, proposal, residue_pool=None, reject_on_nan=False):
+    def _attempt_state_change(
+        self,
+        proposal: _StateProposal,
+        residue_pool: Optional[str] = None,
+        reject_on_nan: bool = False,
+    ):
         """
         Attempt a single Monte Carlo protonation state change.
 
@@ -3042,24 +3061,16 @@ def _attempt_state_change(self, proposal, residue_pool=None, reject_on_nan=False
         attempt_data.proposed_states = final_titration_states
         attempt_data.logp_ratio_residue_proposal = logp_ratio_residue_proposal
 
+        proposed_ion_states: Optional[np.ndarray] = None
+        initial_ion_states: Optional[np.ndarray] = None
+        logp_ratio_salt_proposal = 0.0
+
         if self.swapper is not None:
             initial_ion_states = copy.deepcopy(self.swapper.stateVector)
-            proposed_ion_states = copy.deepcopy(self.swapper.stateVector)
-            net_charge_difference = self._calculate_charge_differences(
-                initial_titration_states,
-                final_titration_states,
-                titration_group_indices,
-            )
-            saltswap_residue_indices, saltswap_states, logp_ratio_salt_proposal = self.swap_proposal.propose_swaps(
-                self, initial_charge, final_charge
+            logp_ratio_salt_proposal, proposed_ion_states, _, _ = self._select_neutralizing_ions(
+                initial_titration_states, final_titration_states
             )
 
-            # The saltswap indices are updated to indicate the change of species
-            for saltswap_residue, (from_ion_state, to_ion_state) in zip(
-                saltswap_residue_indices, saltswap_states
-            ):
-                proposed_ion_states[saltswap_residue] = to_ion_state
-
             attempt_data.initial_ion_states = initial_ion_states
             attempt_data.proposed_ion_states = proposed_ion_states
             attempt_data.logp_ratio_salt_proposal = logp_ratio_salt_proposal
@@ -3069,23 +3080,23 @@ def _attempt_state_change(self, proposal, residue_pool=None, reject_on_nan=False
             # 0 is the shortcut for instantaneous Monte Carlo
             if self.perturbations_per_trial == 0:
                 # Use instantaneous switching.
+                # Dont update ions inside because they were picked already on the outside.
                 for titration_group_index in titration_group_indices:
-                    self._set_titration_state(
+                    self.set_titration_state(
                         titration_group_index,
                         final_titration_states[titration_group_index],
-                        updateParameters=False,
+                        updateContextParameters=False,
+                        updateIons=False,
                     )
 
                     # If maintaining charge neutrality.
                     if self.swapper is not None:
-                        for saltswap_residue, (from_ion_state, to_ion_state) in zip(
-                            saltswap_residue_indices, saltswap_states
-                        ):
-                            from_parameter = self._ion_parameters[from_ion_state]
-                            to_parameter = self._ion_parameters[to_ion_state]
-                            self.swapper.update_fractional_ion(
-                                saltswap_residue, from_parameter, to_parameter, 1.0
-                            )
+                        update_fractional_stateVector(
+                            self.swapper,
+                            proposed_ion_states,
+                            fraction=1.0,
+                            set_vector_indices=True,
+                        )
 
                 # Push parameter updates to the context
                 for force_index, force in enumerate(self.forces_to_update):
@@ -3103,8 +3114,7 @@ def _attempt_state_change(self, proposal, residue_pool=None, reject_on_nan=False
                             titration_group_indices,
                             initial_titration_states,
                             final_titration_states,
-                            saltswap_residue_indices,
-                            saltswap_states,
+                            final_salt_vector=proposed_ion_states,
                         )
                     else:
                         work = self._perform_ncmc_protocol(
@@ -3139,101 +3149,36 @@ def _attempt_state_change(self, proposal, residue_pool=None, reject_on_nan=False
             attempt_data.accepted = accept_move
 
             if accept_move:
-                # Accept.
-                if initial_titration_states != final_titration_states:
-                    self.naccepted += 1
-                # Update titration states.
-                for titration_group_index in titration_group_indices:
-                    self._set_titration_state(
-                        titration_group_index,
-                        final_titration_states[titration_group_index],
-                        updateParameters=False,
-                    )
-                for force_index, force in enumerate(self.forces_to_update):
-                    force.updateParametersInContext(self.context)
-
-                # If using NCMC, flip velocities to satisfy super-detailed balance.
-                if self.perturbations_per_trial > 0:
-                    self.context.setVelocities(
-                        -self.context.getState(getVelocities=True).getVelocities(
-                            asNumpy=True
-                        )
-                    )
-
-                # If maintaining charge neutrality using saltswap
-                if self.swapper is not None:
-                    # The excess ion count is updated with the change in counterions
-                    self.excess_ions -= net_charge_difference
-                    # The saltswap indices are updated to indicate the change of species
-                    for saltswap_residue, (from_ion_state, to_ion_state) in zip(
-                        saltswap_residue_indices, saltswap_states
-                    ):
-                        self.swapper.stateVector[saltswap_residue] = to_ion_state
+                self._set_state_accept_proposal(
+                    initial_titration_states,
+                    final_titration_states,
+                    titration_group_indices,
+                    proposed_ion_states,
+                )
 
             else:
-                # Reject.
-                if initial_titration_states != final_titration_states:
-                    self.nrejected += 1
-                # Restore titration states.
-                for titration_group_index in titration_group_indices:
-                    self._set_titration_state(
-                        titration_group_index,
-                        initial_titration_states[titration_group_index],
-                        updateParameters=False,
-                    )
-
-                # If maintaining charge neutrality using saltswap
-                if self.swapper is not None:
-                    # Restore the salt species parameters
-                    for saltswap_residue, (from_ion_state, to_ion_state) in zip(
-                        saltswap_residue_indices, saltswap_states
-                    ):
-                        from_parameter = self._ion_parameters[from_ion_state]
-                        to_parameter = self._ion_parameters[to_ion_state]
-                        self.swapper.update_fractional_ion(
-                            saltswap_residue, from_parameter, to_parameter, 0.0
-                        )
-
-                for force_index, force in enumerate(self.forces_to_update):
-                    force.updateParametersInContext(self.context)
-
-                # If using NCMC, restore coordinates and velocities.
-                if self.perturbations_per_trial > 0:
-                    self.context.setPositions(initial_positions)
-                    self.context.setVelocities(initial_velocities)
-                    self.context.setPeriodicBoxVectors(*initial_box_vectors)
+                self._set_state_reject_proposal(
+                    initial_titration_states,
+                    final_titration_states,
+                    titration_group_indices,
+                    initial_box_vectors,
+                    initial_positions,
+                    initial_velocities,
+                    initial_ion_states,
+                )
 
         except Exception as err:
             if str(err) == "Particle coordinate is nan" and reject_on_nan:
                 logging.warning("NaN during NCMC move, rejecting")
-                # Reject.
-                if initial_titration_states != final_titration_states:
-                    self.nrejected += 1
-                # Restore titration states.
-                for titration_group_index in titration_group_indices:
-                    self._set_titration_state(
-                        titration_group_index,
-                        initial_titration_states[titration_group_index],
-                        updateParameters=False,
-                    )
-
-                # If maintaining charge neutrality using saltswap
-                if self.swapper is not None:
-                    # Restore the salt species parameters
-                    for saltswap_residue, (from_ion_state, to_ion_state) in zip(
-                        saltswap_residue_indices, saltswap_states
-                    ):
-                        from_parameter = self._ion_parameters[from_ion_state]
-                        to_parameter = self._ion_parameters[to_ion_state]
-                        self.swapper.update_fractional_ion(
-                            saltswap_residue, from_parameter, to_parameter, 0.0
-                        )
-
-                for force_index, force in enumerate(self.forces_to_update):
-                    force.updateParametersInContext(self.context)
-                # If using NCMC, restore coordinates and flip velocities.
-                if self.perturbations_per_trial > 0:
-                    self.context.setPositions(initial_positions)
+                self._set_state_reject_proposal(
+                    initial_titration_states,
+                    final_titration_states,
+                    titration_group_indices,
+                    initial_box_vectors,
+                    initial_positions,
+                    initial_velocities,
+                    initial_ion_states,
+                )
             else:
                 raise
         finally:
@@ -3243,7 +3188,133 @@ def _attempt_state_change(self, proposal, residue_pool=None, reject_on_nan=False
 
         return
 
-    def _accept_reject(self, log_P_accept) -> bool:
+    def _select_neutralizing_ions(
+        self, initial_titration_states: List[int], final_titration_states: List[int]
+    ):
+        """For a given change in titration states, get the change in ions and propose ions/waters to swap."""
+        proposed_ion_states = copy.deepcopy(self.swapper.stateVector)
+        initial_cations = 0
+        initial_anions = 0
+        proposed_anions = 0
+        proposed_cations = 0
+        for r, residue in enumerate(self.titrationGroups):
+            initial_anions += residue.titration_states[
+                initial_titration_states[r]
+            ].anion_count
+            initial_cations += residue.titration_states[
+                initial_titration_states[r]
+            ].cation_count
+            proposed_anions += residue.titration_states[
+                final_titration_states[r]
+            ].anion_count
+            proposed_cations += residue.titration_states[
+                final_titration_states[r]
+            ].cation_count
+
+        saltswap_residue_indices, saltswap_states, logp_ratio_salt_proposal = self.swap_proposal.propose_swaps(
+            self.swapper,
+            proposed_cations - initial_cations,
+            proposed_anions - initial_anions,
+        )
+        # The saltswap indices are updated to indicate the change of species
+        for saltswap_residue, (from_ion_state, to_ion_state) in zip(
+            saltswap_residue_indices, saltswap_states
+        ):
+            proposed_ion_states[saltswap_residue] = to_ion_state
+        return (
+            logp_ratio_salt_proposal,
+            proposed_ion_states,
+            saltswap_residue_indices,
+            saltswap_states,
+        )
+
+    def _set_state_reject_proposal(
+        self,
+        initial_titration_states: List[int],
+        final_titration_states: List[int],
+        titration_group_indices: List[int],
+        initial_box_vectors,
+        initial_positions: np.ndarray,
+        initial_velocities: np.ndarray,
+        initial_ion_states: Optional[np.ndarray],
+    ):
+        """Restore the state of the drive after rejecting a move."""
+
+        # Update internal statistics counter
+        if initial_titration_states != final_titration_states:
+            self.nrejected += 1
+        # Restore titration states.
+        for titration_group_index in titration_group_indices:
+            self.set_titration_state(
+                titration_group_index,
+                initial_titration_states[titration_group_index],
+                updateContextParameters=False,
+                updateIons=False,
+            )
+        # If maintaining charge neutrality using saltswap
+        if self.swapper is not None:
+
+            if initial_ion_states is None:
+                raise UnboundLocalError(
+                    "Saltswap was enabled but initial_ions_states is None."
+                )
+            # Restore the salt species parameters
+            update_fractional_stateVector(
+                self.swapper, initial_ion_states, fraction=1.0, set_vector_indices=True
+            )
+
+        for force_index, force in enumerate(self.forces_to_update):
+            force.updateParametersInContext(self.context)
+        # If using NCMC, restore coordinates and velocities.
+        if self.perturbations_per_trial > 0:
+            self.context.setPositions(initial_positions)
+            self.context.setVelocities(initial_velocities)
+            self.context.setPeriodicBoxVectors(*initial_box_vectors)
+
+    def _set_state_accept_proposal(
+        self,
+        initial_titration_states,
+        final_titration_states,
+        titration_group_indices,
+        proposed_ion_states: Optional[np.ndarray],
+    ):
+        """Ensure the correct state after accepting a move."""
+
+        # Update internal statistics counter
+        if initial_titration_states != final_titration_states:
+            self.naccepted += 1
+
+        # Update titration states.
+        for titration_group_index in titration_group_indices:
+            self.set_titration_state(
+                titration_group_index,
+                final_titration_states[titration_group_index],
+                updateContextParameters=False,
+                updateIons=False,  # Don't update since the ions to change were already chosen.
+            )
+
+        # If maintaining charge neutrality using saltswap
+        if self.swapper is not None:
+            # Ensure that the ion state vector is correct.
+            if proposed_ion_states is None:
+                raise UnboundLocalError(
+                    "Saltswap was enabled but proposed_ions_states is None."
+                )
+            update_fractional_stateVector(
+                self.swapper, proposed_ion_states, fraction=1.0, set_vector_indices=True
+            )
+
+        # If using NCMC, flip velocities upon accepting to satisfy super-detailed balance.
+        if self.perturbations_per_trial > 0:
+            self.context.setVelocities(
+                -self.context.getState(getVelocities=True).getVelocities(asNumpy=True)
+            )
+
+        # Push any potentially missed chanfes to the context
+        for force_index, force in enumerate(self.forces_to_update):
+            force.updateParametersInContext(self.context)
+
+    def _accept_reject(self, log_P_accept: float) -> bool:
         """Perform acceptance/rejection check according to the Metropolis-Hastings acceptance criterium."""
         return (log_P_accept > 0.0) or (random.random() < math.exp(log_P_accept))
 
@@ -3355,14 +3426,17 @@ def _get_potential_energy(self, state_index, group_index=0):
 
         Things to do
         ------------
-         * Implement an NCMC version of this?
+         * TODO Implement an NCMC version of this?
+         * TODO Does not work with ions currently
 
         """
-        current_state = self._get_titration_state(group_index)
-        self._set_titration_state(group_index, state_index, updateParameters=True)
+        current_state = self.get_titration_state(group_index)
+        self.set_titration_state(
+            group_index, state_index, updateContextParameters=True, updateIons=False
+        )
         temp_state = self.context.getState(getEnergy=True)
         potential_energy = temp_state.getPotentialEnergy()
-        self._set_titration_state(group_index, current_state)
+        self.set_titration_state(group_index, current_state, updateIons=False)
         return potential_energy
 
     def _calculate_charge_differences(self, from_states, to_states, indices=None):
@@ -3546,7 +3620,9 @@ def __init__(
                 self._cache_force(group_index, titration_state)
             # Set default state for this group.
 
-            self._set_titration_state(group_index, namelist["RESSTATE"][group_index])
+            self.set_titration_state(
+                group_index, namelist["RESSTATE"][group_index], updateIons=False
+            )
 
         return
 
@@ -3878,7 +3954,7 @@ def _add_xml_titration_groups(
                 self._cache_force(group_index, state_index)
 
             # Set default state for this group.
-            self._set_titration_state(group_index, 0)
+            self.set_titration_state(group_index, 0, updateIons=False)
 
     def _parse_ffxml_files(self, ffxml_files):
         """
diff --git a/protons/app/proposals.py b/protons/app/proposals.py
index b2bded1..112a06a 100644
--- a/protons/app/proposals.py
+++ b/protons/app/proposals.py
@@ -11,6 +11,7 @@
 from scipy.special import logsumexp
 from typing import Dict, Tuple, Callable, List, Optional
 from lxml import etree
+from saltswap.wrappers import Swapper
 
 
 class _StateProposal(metaclass=ABCMeta):
@@ -173,71 +174,34 @@ def propose_states(self, drive, residue_pool_indices):
         return final_titration_states, titration_group_indices, 0.0
 
 
-class SaltSwapProposal:
-    """This class is a baseclass for selecting water molecules or ions to maintain charge neutrality."""
+class SaltSwapProposal(metaclass=ABCMeta):
+    """Base class defining interface for proposing ion swaps."""
 
-    def propose_swaps(self, drive, initial_charge: int, final_charge: int):
-        """Select a series of water molecules/ions to swap.
+    @abstractmethod
+    def propose_swaps(
+        self, swapper: Swapper, delta_cations: int, delta_anions: int
+    ) -> Tuple[List[int], List[Tuple[int, int]], float]:
+        """Abstract method,
 
         Parameters
         ----------
+        swapper - saltswap swapper object associated with the simulations
+        delta_cations - number of cations to add/remove
+        delta_anions - number of anions to add/remove
 
-        drive - a ProtonDrive object with a swapper attached.
-        initial_charge - the total charge of the changing residue before the state change
-        total_charge - the total charge of the changing residue after the state change
-
-        Please note
-        -----------
-        The net charge difference will have the opposite charge of the ions that will be added to the system,
-        such that the resulting total charge change will be 0.
 
         Returns
         -------
-        list(int) - indices of water molecule in saltswap that are swapped
-        list(tuple(int,int),) -  list of tuples with (initial, final) states of the water molecule/ion as int, one tuple for each requested swap
-            By saltswap convention
-             - 0 is water
-             - 1 is cation
-             - 2 is anion
-        float - log (probability of reverse proposal)/(probability of forward proposal)
-        """
-
-        return list(), list(), float()
-
-    @staticmethod
-    def _validate_swaps(swaps):
-        """Perform sanity checks. Swaps should only add charge in one direction.
-
-        Raises
-        ------
-        RuntimeError - in case conflicting swaps occur at the same time.
-            The error message will detail what the conflict is.
-        """
-
-        if swaps["water_to_cation"] != 0 and swaps["water_to_anion"] != 0:
-            raise RuntimeError(
-                "Opposing charge ions are added. This is a bug in the code."
-            )
-        elif swaps["cation_to_water"] != 0 and swaps["anion_to_water"] != 0:
-            raise RuntimeError(
-                "Opposing charge ions are removed. This is a bug in the code."
-            )
-        elif swaps["cation_to_water"] != 0 and swaps["water_to_cation"] != 0:
-            raise RuntimeError(
-                "Cations are being added and removed at the same time. This is a bug in the code."
-            )
-        elif swaps["anion_to_water"] != 0 and swaps["water_to_anion"] != 0:
-            raise RuntimeError(
-                "Anions are being added and removed at the same time. This is a bug in the code."
-            )
+        list of state vector elements being updated
+        List of the corresponding state updates (from state, to state), 0 for water 1 for cation 2 for anion.
+        The log_probability of the update."""
+        return list(), list(), 0.0
 
 
-class OneDirectionChargeProposal(SaltSwapProposal):
-    """Swaps ions in a way that does not create opposite charges during the alchemical protocol.
-    This is an implementation of the method outlined in Chen and Roux 2015
-    """
+class UniformSwapProposal(SaltSwapProposal):
+    """This class can select ions based on specification and returns the probability of swapping."""
 
-    def __init__(self, cation_coefficient: float = 0.5, err_on_depletion: bool = True):
+    def __init__(self, cation_coefficient: float = 0.5):
         """Instantiate a UniformSwapProposal.
 
         Parameters
@@ -245,290 +209,142 @@ def __init__(self, cation_coefficient: float = 0.5, err_on_depletion: bool = Tru
         cation_coefficient - optional. Must be between 0 and 1, default 0.5.
             The fraction of the chemical potential of a water pair -> salt pair transformation that is attributed to the
             cation -> water transformation.
-        err_on_depletion - optional.
-            If ions get depleted, raise an error. If false, add opposite charge ion to fix.
-
-
         """
+
         if not 0.0 <= cation_coefficient <= 1.0:
             raise ValueError("The cation coefficient should be between 0 and 1.")
 
         self._cation_weight = cation_coefficient
         self._anion_weight = 1.0 - cation_coefficient
 
-        self._err_on_depletion = err_on_depletion
-
-    def select_ions(
-        self,
-        chem_potential: float,
-        drive,
-        log_ratio: float,
-        saltswap_residue_indices: list,
-        saltswap_state_pairs: list,
-        swaps: dict,
-    ):
-        """
+    def propose_swaps(
+        self, swapper: Swapper, delta_cations: int, delta_anions: int
+    ) -> Tuple[List[int], List[Tuple[int, int]], float]:
+        """Propose ions/waters to swap.
 
         Parameters
         ----------
-        chem_potential - used to calculate the probability of the swap
-        drive - ProtonDrive object that has a swapper attached
-        log_ratio - starting log_ratio estimate
-        saltswap_residue_indices - list to append residue indices to
-        saltswap_state_pairs - list to append initial and final states of residues to
-        swaps - dict of the type of swaps to perform
+        swapper - saltswap swapper object associated with the simulations
+        delta_cations - number of cations to add/remove
+        delta_anions - number of anions to add/remove
+
 
         Returns
         -------
-
+        list of state vector elements being updated
+        List of the corresponding state updates (from state, to state), 0 for water 1 for cation 2 for anion.
+        The log_probability of the update.
         """
-        all_waters = np.where(drive.swapper.stateVector == 0)[0]
-        all_cations = np.where(drive.swapper.stateVector == 1)[0]
-        all_anions = np.where(drive.swapper.stateVector == 2)[0]
-        # This code should only perform water_to_cation OR water_to_anion, not both.
-        # The sanity check should prevent the same waters/ions from being selected twice.
+        all_waters = np.where(swapper.stateVector == 0)[0]
+        all_cations = np.where(swapper.stateVector == 1)[0]
+        all_anions = np.where(swapper.stateVector == 2)[0]
+
+        saltswap_residue_indices: List[int] = list()
+        saltswap_state_pairs: List[Tuple[int, int]] = list()
+
+        # Check the type of the chemical potential, and reduce units if necessary
+        chem_potential = swapper.delta_chem
+        if isinstance(chem_potential, unit.Quantity):
+            chem_potential /= swapper.kT
+            if unit.is_quantity(chem_potential):
+                raise ValueError(
+                    "The chemical potential has irreducible units ({}).".format(
+                        str(chem_potential.unit)
+                    )
+                )
+
+        log_ratio = 0
+
         # individual types of swaps should be completely independent for the purpose of calculating
         # the proposal probabilities.
-        if swaps["water_to_cation"] > 0:
+        if delta_cations > 0:
             for water_index in np.random.choice(
-                a=all_waters, size=swaps["water_to_cation"], replace=False
+                a=all_waters, size=abs(delta_cations), replace=False
             ):
                 saltswap_residue_indices.append(water_index)
                 saltswap_state_pairs.append(tuple([0, 1]))
 
             # Forward: choose m water to change into cations, probability of one pick is
             # 1.0 / (n_water choose m); e.g. from all waters select m (the water_to_cation count).
-            log_p_forward = -np.log(
-                comb(all_waters.size, swaps["water_to_cation"], exact=True)
-            )
+            log_p_forward = -np.log(comb(all_waters.size, delta_cations, exact=True))
             # Reverse: choose m cations to change into water, probability of one pick is
             # 1.0 / (n_cation + m choose m); e.g. from current cations plus m (the water_to_cation count), select m
             log_p_reverse = -np.log(
-                comb(
-                    all_cations.size + swaps["water_to_cation"],
-                    swaps["water_to_cation"],
-                    exact=True,
-                )
+                comb(all_cations.size + delta_cations, delta_cations, exact=True)
             )
             log_ratio += log_p_reverse - log_p_forward
             # Calculate the work of transforming one water molecule into a cation
             work = chem_potential * self._cation_weight
             # Subtract the work from the acceptance probability
             log_ratio -= work
-        if swaps["water_to_anion"] > 0:
+
+        if delta_anions > 0:
             for water_index in np.random.choice(
-                a=all_waters, size=swaps["water_to_anion"], replace=False
+                a=all_waters, size=delta_anions, replace=False
             ):
                 saltswap_residue_indices.append(water_index)
                 saltswap_state_pairs.append(tuple([0, 2]))
 
             # Forward: probability of one pick is
             # 1.0 / (n_water choose m); e.g. from all waters select m (the water_to_anion count).
-            log_p_forward = -np.log(
-                comb(all_waters.size, swaps["water_to_anion"], exact=True)
-            )
+            log_p_forward = -np.log(comb(all_waters.size, delta_anions, exact=True))
             # Reverse: probability of one pick is
             # 1.0 / (n_anion + m choose m); e.g. from all current anions plus m (the water_to_anion count), select m
             log_p_reverse = -np.log(
-                comb(
-                    all_anions.size + swaps["water_to_anion"],
-                    swaps["water_to_anion"],
-                    exact=True,
-                )
+                comb(all_anions.size + delta_anions, delta_anions, exact=True)
             )
             log_ratio += log_p_reverse - log_p_forward
             # Calculate the work of transforming one water into one anion
             work = chem_potential * self._anion_weight
             # Subtract the work from the acceptance probability
             log_ratio -= work
-        if swaps["cation_to_water"] > 0:
+
+        if delta_cations < 0:
+            delta_water = abs(delta_cations)
             for cation_index in np.random.choice(
-                a=all_cations, size=swaps["cation_to_water"], replace=False
+                a=all_cations, size=delta_water, replace=False
             ):
                 saltswap_residue_indices.append(cation_index)
                 saltswap_state_pairs.append(tuple([1, 0]))
 
             # Forward: choose m cations to change into water, probability of one pick is
             # 1.0 / (n_cations choose m); e.g. from all cations select m (the cation_to_water count).
-            log_p_forward = -np.log(
-                comb(all_cations.size, swaps["cation_to_water"], exact=True)
-            )
+            log_p_forward = -np.log(comb(all_cations.size, delta_water, exact=True))
             # Reverse: choose m water to change into cations, probability of one pick is
             # 1.0 / (n_water + m choose m); e.g. from current waters plus m (the anion_to_water count), select m
             log_p_reverse = -np.log(
-                comb(
-                    all_cations.size + swaps["cation_to_water"],
-                    swaps["cation_to_water"],
-                    exact=True,
-                )
+                comb(all_waters.size + delta_water, delta_water, exact=True)
             )
             log_ratio += log_p_reverse - log_p_forward
             # Calculate the work of transforming one cation into one water molecule
             work = -chem_potential * self._cation_weight
             # Subtract the work from the acceptance probability
             log_ratio -= work
-        if swaps["anion_to_water"] > 0:
+
+        if delta_anions < 0:
+            delta_water = abs(delta_anions)
             for anion_index in np.random.choice(
-                a=all_anions, size=swaps["anion_to_water"], replace=False
+                a=all_anions, size=delta_water, replace=False
             ):
                 saltswap_residue_indices.append(anion_index)
                 saltswap_state_pairs.append(tuple([2, 0]))
 
             # Forward: probability of one pick is
             # 1.0 / (n_anions choose m); e.g. from all anions select m (the anion_to_water count).
-            log_p_forward = -np.log(
-                comb(all_anions.size, swaps["anion_to_water"], exact=True)
-            )
+            log_p_forward = -np.log(comb(all_anions.size, delta_water, exact=True))
             # Reverse: probability of one pick is
             # 1.0 / (n_water + m choose m); e.g. from water plus m (the anion_to_water count), select m
             log_p_reverse = -np.log(
-                comb(
-                    all_waters.size + swaps["anion_to_water"],
-                    swaps["anion_to_water"],
-                    exact=True,
-                )
+                comb(all_waters.size + delta_water, delta_water, exact=True)
             )
             log_ratio += log_p_reverse - log_p_forward
             # Calculate the work of transforming one anion into water based on the chemical potential
             work = -chem_potential * self._anion_weight
             # Subtract the work from the acceptance probability
             log_ratio -= work
-        return log_ratio
-
-    def propose_swaps(self, drive, initial_charge: int, final_charge: int):
-        """Select a series of water molecules/ions to swap uniformly from all waters/ions.
-
-            Parameters
-            ----------
-
-            drive - a ProtonDrive object with a swapper attached.
-            initial_charge - the total charge of the changing residue before the state change
-            total_charge - the total charge of the changing residue after the state change
-
-            Returns
-            -------
-            list(int) - indices of water molecule in saltswap that are swapped
-            list(tuple(int,int),) -  list of tuples with (initial, final) states of the water molecule/ion as dict, one tuple for each requested swap
-                By saltswap convention:
-                - 0 is water
-                - 1 is cation
-                - 2 is anion
-
-            float - log (probability of reverse proposal)/(probability of forward proposal)
-        """
-        net_charge_difference = final_charge - initial_charge
-        # Defaults. If no swaps are necessary, this will be all that is needed.
-        saltswap_residue_indices = list()
-        saltswap_state_pairs = list()
-        log_ratio = 0.0  # fully symmetrical proposal if no swaps occur.
-
-        # the chemical potential for switching two water molecules into cation + anion
-        chem_potential = drive.swapper.delta_chem
-
-        # If no cost is supplied, use the supplied chemical potential
-
-        # Check the type of the chemical potential, and reduce units if necessary
-        if isinstance(chem_potential, unit.Quantity):
-            chem_potential *= drive.beta
-            if unit.is_quantity(chem_potential):
-                raise ValueError(
-                    "The chemical potential has irreducible units ({}).".format(
-                        str(chem_potential.unit)
-                    )
-                )
-
-        # If swaps are needed
-        if net_charge_difference != 0:
-
-            # There is a net charge difference, find which swaps are necessary to compute.
-            swaps = self._select_swaps_chenroux(initial_charge, final_charge)
-
-            # Apply sanity checks
-            SaltSwapProposal._validate_swaps(swaps)
-
-            log_ratio = self.select_ions(
-                chem_potential,
-                drive,
-                log_ratio,
-                saltswap_residue_indices,
-                saltswap_state_pairs,
-                swaps,
-            )
 
         return saltswap_residue_indices, saltswap_state_pairs, log_ratio
 
-    @staticmethod
-    def _select_swaps_chenroux(initial_charge: int, final_charge: int) -> dict:
-        """Select ions or water molecule swap procedure to facilitate maintaining charge neutrality while changing protonation states.
-
-        Notes
-        -----
-        Based on the method from Chen and Roux 2015.
-
-        Parameters
-        ----------
-        initial_charge - the initial charge of the residue
-        final_charge - the state of the residue after changing protonation states
-
-        Returns
-        -------
-        dict(water_to_cation, water_to_anion, cation_to_water, anion_to_water)
-
-        Raises
-        ------
-        RuntimeError - if the swaps cannot be resolved within 1000 iterations
-            Usually this means there is a bug in the algorithm, or charges may
-            have been passed in as float (which was a bug in the past).
-
-        """
-
-        # Note that we don't allow for direct transitions between ions of different charge.
-        swaps = dict(
-            water_to_cation=0, water_to_anion=0, cation_to_water=0, anion_to_water=0
-        )
-        charge_to_counter = final_charge - initial_charge
-
-        counter = 0
-        while abs(charge_to_counter) > 0:
-            # The protonation state change annihilates a positive charge
-            if (initial_charge > 0 >= final_charge) or (
-                0 < final_charge < initial_charge
-            ):
-                swaps["water_to_cation"] += 1
-                charge_to_counter += 1
-                initial_charge -= 1  # One part of the initial charge has been countered
-
-            # The protonation state change annihilates a negative charge
-            elif initial_charge < 0 <= final_charge or (
-                0 > final_charge > initial_charge
-            ):
-                swaps["water_to_anion"] += 1
-                charge_to_counter -= 1
-                initial_charge += 1
-            # The protonation state change adds a negative charge
-            elif initial_charge == 0 > final_charge or (
-                0 > initial_charge > final_charge
-            ):
-                swaps["anion_to_water"] += 1
-                charge_to_counter += 1
-                initial_charge -= 1
-            # The protonation state adds a positive charge
-            elif (initial_charge == 0 < final_charge) or (
-                0 < initial_charge < final_charge
-            ):
-                swaps["cation_to_water"] += 1
-                charge_to_counter -= 1
-                initial_charge += 1
-            else:
-                raise ValueError("Impossible scenario reached.")
-
-            counter += 1
-            if counter > 1000:
-                raise RuntimeError(
-                    "Infinite while loop predicted for salt resolution. Bailing out."
-                )
-        return swaps
-
 
 class COOHDummyMover:
     """This class performs a deterministic moves of the dummy atom in a carboxylic acid among symmetrical directions.
diff --git a/protons/app/saltswap_utils.py b/protons/app/saltswap_utils.py
new file mode 100644
index 0000000..5e33914
--- /dev/null
+++ b/protons/app/saltswap_utils.py
@@ -0,0 +1,48 @@
+from saltswap.wrappers import Swapper
+import numpy as np
+
+
+def update_fractional_stateVector(
+    swapper: Swapper,
+    new_vector: np.ndarray,
+    fraction: float = 1.0,
+    set_vector_indices: bool = True,
+):
+    """Given the old state vector and the new state vector, update ions accordingly.
+
+
+    Parameters
+    ----------
+    swapper - saltswap Swapper class to update.
+    new_vector - saltswap state vector for the new state.
+    fraction - for fractional updates, use number between 0 and 1. By default, 1.0.
+    set_vector_indices - set the stateVector indices to the new vector.
+
+    Note
+    ----
+    requires call to updateParametersInContext
+
+    """
+    # No need for updates if this is true.
+    if np.all(swapper.stateVector == new_vector):
+        return
+
+    ion_parameters = {
+        0: swapper.water_parameters,
+        1: swapper.cation_parameters,
+        2: swapper.anion_parameters,
+    }
+
+    for i, (from_ion_state, to_ion_state) in enumerate(
+        zip(swapper.stateVector, new_vector)
+    ):
+        # Save time if states aren't changing
+        if from_ion_state == to_ion_state:
+            continue
+
+        from_parameter = ion_parameters[from_ion_state]
+        to_parameter = ion_parameters[to_ion_state]
+        swapper.update_fractional_ion(i, from_parameter, to_parameter, fraction)
+
+    if set_vector_indices:
+        swapper.stateVector = new_vector
diff --git a/protons/tests/test_cooh.py b/protons/tests/test_cooh.py
index 9468b17..e3a4d1a 100644
--- a/protons/tests/test_cooh.py
+++ b/protons/tests/test_cooh.py
@@ -20,7 +20,7 @@
 from protons.app import ForceField
 from protons.app import UniformProposal
 from protons.app.template_patches import patch_cooh
-from protons.app.proposals import OneDirectionChargeProposal, COOHDummyMover
+from protons.app.proposals import UniformSwapProposal, COOHDummyMover
 from protons.tests import get_test_data
 from protons.tests.utilities import (
     SystemSetup,
diff --git a/protons/tests/test_explicit.py b/protons/tests/test_explicit.py
index e3c150f..722ad60 100644
--- a/protons/tests/test_explicit.py
+++ b/protons/tests/test_explicit.py
@@ -17,7 +17,7 @@
 from protons.app import ForceField
 from protons.app import SAMSCalibrationEngine
 from protons.app import UniformProposal
-from protons.app.proposals import OneDirectionChargeProposal
+from protons.app.proposals import UniformSwapProposal
 from protons.app import ions
 from . import get_test_data
 from .utilities import SystemSetup, create_compound_gbaoab_integrator, hasCUDA
@@ -1087,26 +1087,27 @@ def test_saltswap_total_charge(self):
         driver.enable_neutralizing_ions(swapper)
 
         driver.adjust_to_ph(7.4)
-        swap_proposal = OneDirectionChargeProposal()
+        swap_proposal = UniformSwapProposal()
         old_charge = self.calculate_explicit_solvent_system_charge(driver.system)
         # The initial state is neutral, the new state is +1
         # Pick swaps using the proposal method explicitly.
         saltswap_residue_indices, saltswap_state_pairs, log_ratio = swap_proposal.propose_swaps(
-            driver, 0, 1
+            swapper, -1, 0
         )
+
+        new_state_vector = deepcopy(swapper.stateVector)
+        # The saltswap indices are updated to indicate the change of species
+        for saltswap_residue, (from_ion_state, to_ion_state) in zip(
+            saltswap_residue_indices, saltswap_state_pairs
+        ):
+            new_state_vector[saltswap_residue] = to_ion_state
         # First residue is updates from state 0, to state 1, and the previously selected salt swap is added to the protocol
         driver._perform_ncmc_protocol(
-            [0],
-            np.asarray([0]),
-            np.asarray([1]),
-            salt_residue_indices=saltswap_residue_indices,
-            salt_states=saltswap_state_pairs,
+            [0], np.asarray([0]), np.asarray([1]), final_salt_vector=new_state_vector
         )
 
         # This should be the same as the old charge
         new_charge = self.calculate_explicit_solvent_system_charge(driver.system)
-        # Bookkeeping
-        driver.excess_ions -= 1
 
         # The saltswap indices are updated to indicate the change of species
         for saltswap_residue, (from_ion_state, to_ion_state) in zip(
@@ -1133,134 +1134,3 @@ def calculate_explicit_solvent_system_charge(system):
             tot_charge += np.float64(q)
 
         return tot_charge
-
-
-class TestIonSwapping:
-    """This class contains some simulation-independent testing features of schemes for selecting what ions need to be
-    added/removed from a simulation to facilitate charge changes."""
-
-    histidine = np.asarray(
-        [0, 0, +1], dtype=int
-    )  # Has two neutral states, and one positive state
-    aspartate = np.asarray(
-        [-1, 0, 0, 0, 0], dtype=int
-    )  # Has 4 neutral syn/anti hydrogen positions, also covers glutamate
-    lysine = np.asarray([0, +1], dtype=int)
-    tyrosine = np.asarray([0, -1], dtype=int)
-
-    diprotic_acid = np.asarray([-2, -1, -1, 0], dtype=int)
-    diprotic_base = np.asarray([0, 1, 1, 2], dtype=int)
-    zwitter_one = np.asarray([1, 0, 0, -1], dtype=int)
-    zwitter_two = np.asarray(
-        [-2, -1, -1, -1, -1, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 2], dtype=int
-    )
-
-    residues = {
-        "His": histidine,
-        "Asp": aspartate,
-        "Glu": deepcopy(aspartate),
-        "Cys": deepcopy(tyrosine),
-        "Tyr": tyrosine,
-        "Lys": lysine,
-        "Diprotic acid": diprotic_acid,
-        "Diprotic base": diprotic_base,
-        "Zwitter ion": zwitter_one,
-        "Double zwitter ion": zwitter_two,
-    }
-
-    def test_accumulation_chen_roux_swap_proposals(self):
-        """
-        Select ion swaps for a hypothetical chain of protonation state changes.
-        """
-
-        n_samples = 1000
-        for resname, residue in TestIonSwapping.residues.items():
-            max_anions, max_cations, min_anions, min_cations, span_q = self.sample_residue_trajectory_chenroux(
-                n_samples, residue
-            )
-
-            self._check_for_accumulation_depletion(
-                max_anions, max_cations, min_anions, min_cations, resname, span_q
-            )
-
-    @staticmethod
-    def sample_residue_trajectory_chenroux(n_samples: int, residue: np.ndarray):
-        """
-        For a given residue, randomly sample a trajectory of states from it.
-        """
-        # initial charge, and initial counterions
-        res_charge = [residue[0]]
-        # If residue is negative, add cations
-        ncat = [-res_charge[0]] if res_charge[0] < 0 else [0]
-        # If residue is positive, add anions
-        nani = [-res_charge[0]] if res_charge[0] > 0 else [0]
-        for x in range(n_samples):
-            initial_charge = res_charge[x]
-            final_charge = choice(residue)
-            swaps = OneDirectionChargeProposal._select_swaps_chenroux(
-                initial_charge, final_charge
-            )
-            cat = 0
-            cat += swaps["water_to_cation"]
-            cat -= swaps["cation_to_water"]
-            ani = 0
-            ani += swaps["water_to_anion"]
-            ani -= swaps["anion_to_water"]
-
-            ncat.append(ncat[x] + cat)
-            nani.append(nani[x] + ani)
-            res_charge.append(final_charge)
-
-        deltaq = [0]  # first delta is 0
-        deltaq.extend(list(res_charge[x + 1] - res_charge[x] for x in range(n_samples)))
-        delta_cat = [0]
-        delta_cat.extend(list(ncat[x + 1] - ncat[x] for x in range(n_samples)))
-        delta_ani = [0]
-        delta_ani.extend(list(nani[x + 1] - nani[x] for x in range(n_samples)))
-
-        max_q = np.max(res_charge)
-        min_q = np.min(res_charge)
-        span_q = max_q - min_q
-        max_anions = np.max(nani)
-        min_anions = np.min(nani)
-        max_cations = np.max(ncat)
-        min_cations = np.min(ncat)
-        return max_anions, max_cations, min_anions, min_cations, span_q
-
-    @staticmethod
-    def _check_for_accumulation_depletion(
-        max_anions: int,
-        max_cations: int,
-        min_anions: int,
-        min_cations: int,
-        resname: str,
-        span_q: int,
-    ):
-        """
-        Given some properties of the residue, and the ion depletion, assert whether accumulation or depletion of ions is occuring
-        """
-
-        assert span_q >= max_anions, (
-            "The number of anions for residue {} is too large, could indicate "
-            "accumulation of ions. Largest q_span: {} anions: {}".format(
-                resname, span_q, max_anions
-            )
-        )
-        assert span_q >= max_cations, (
-            "The number of cations for residue {} is too large, could indicate "
-            "accumulation of ions. Largest_q_span q: {} cations: {}".format(
-                resname, span_q, max_cations
-            )
-        )
-        assert span_q >= abs(min_anions), (
-            "The number of anions for residue {} is too small, could indicate "
-            "depletion of ions. Largest q_span: {} anions: {}".format(
-                resname, span_q, min_anions
-            )
-        )
-        assert span_q >= abs(min_cations), (
-            "The number of cations for residue {} is too small, could indicate "
-            "depletion of ions. Largest_q_span q: {} cations: {}".format(
-                resname, span_q, max_cations
-            )
-        )
diff --git a/protons/tests/test_ions.py b/protons/tests/test_ions.py
new file mode 100644
index 0000000..80f54b7
--- /dev/null
+++ b/protons/tests/test_ions.py
@@ -0,0 +1,74 @@
+from copy import deepcopy
+from protons.app import ions
+import numpy as np
+
+
+class TestIonSwapping:
+    """This class contains some simulation-independent testing features of schemes for selecting what ions need to be
+    added/removed from a simulation to facilitate charge changes."""
+
+    histidine = np.asarray(
+        [0, 0, +1], dtype=int
+    )  # Has two neutral states, and one positive state
+    aspartate = np.asarray(
+        [-1, 0, 0, 0, 0], dtype=int
+    )  # Has 4 neutral syn/anti hydrogen positions, also covers glutamate
+    lysine = np.asarray([0, +1], dtype=int)
+    tyrosine = np.asarray([0, -1], dtype=int)
+    ash = np.asarray([-1, 0], dtype=int)
+
+    diprotic_acid = np.asarray([-2, -1, -1, 0], dtype=int)
+    diprotic_base = np.asarray([0, 1, 1, 2], dtype=int)
+    zwitter_one = np.asarray([1, 0, 0, -1], dtype=int)
+    zwitter_two = np.asarray(
+        [-2, -1, -1, -1, -1, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 2], dtype=int
+    )
+    random_order = np.asarray([3, -1, 2, 1, 0, 0, 2, 2, -1, 1], dtype=int)
+
+    residues = {
+        "His": histidine,
+        "Ash": ash,
+        "As4": aspartate,
+        "Gl4": deepcopy(aspartate),
+        "Cys": deepcopy(tyrosine),
+        "Tyr": tyrosine,
+        "Lys": lysine,
+        "Diprotic acid": diprotic_acid,
+        "Diprotic base": diprotic_base,
+        "Zwitter ion": zwitter_one,
+        "Double zwitter ion": zwitter_two,
+        "Random": random_order,
+    }
+
+    def test_no_ions(self):
+        """Ensure no ions are added when the NO_IONS rule is used"""
+        for resname, rescharges in self.residues.items():
+            for charge in rescharges:
+                ncat, nani = ions.choose_neutralizing_ions_by_method(
+                    rescharges[0], charge, ions.NeutralChargeRule.NO_IONS
+                )
+                assert (
+                    ncat + nani + charge == charge
+                ), "Ions were added when they should not have been."
+
+    def test_counter_ions(self):
+        """Ensure no charge is added when COUNTER_IONS rule is used"""
+        for resname, rescharges in self.residues.items():
+            for charge in rescharges:
+                ncat, nani = ions.choose_neutralizing_ions_by_method(
+                    rescharges[0], charge, ions.NeutralChargeRule.COUNTER_IONS
+                )
+                assert (
+                    ncat - nani + charge == rescharges[0]
+                ), "Charge was added when it should not have been."
+
+    def test_replacement_ions(self):
+        """Ensure no charge is added when COUNTER_IONS rule is used"""
+        for resname, rescharges in self.residues.items():
+            for charge in rescharges:
+                ncat, nani = ions.choose_neutralizing_ions_by_method(
+                    rescharges[0], charge, ions.NeutralChargeRule.REPLACEMENT_IONS
+                )
+                assert (
+                    ncat - nani + charge == rescharges[0]
+                ), "Charge was added when it should not have been."
diff --git a/protons/tests/test_titrationreporter.py b/protons/tests/test_titrationreporter.py
index 9e2eab1..b7e5467 100644
--- a/protons/tests/test_titrationreporter.py
+++ b/protons/tests/test_titrationreporter.py
@@ -293,11 +293,11 @@ def test_state_reporting(self):
         )
 
         for i in range(len(glu_states)):
-            simulation.drive._set_titration_state(
-                0, glu_states[i], updateParameters=False
+            simulation.drive.set_titration_state(
+                0, glu_states[i], updateContextParameters=False
             )
-            simulation.drive._set_titration_state(
-                1, his_states[i], updateParameters=False
+            simulation.drive.set_titration_state(
+                1, his_states[i], updateContextParameters=False
             )
             assert (
                 simulation.drive.titrationGroups[0].state_index == glu_states[i]
@@ -397,11 +397,11 @@ def test_atom_status_reporting(self):
         )
 
         for i in range(len(glu_states)):
-            simulation.drive._set_titration_state(
-                0, glu_states[i], updateParameters=False
+            simulation.drive.set_titration_state(
+                0, glu_states[i], updateContextParameters=False
             )
-            simulation.drive._set_titration_state(
-                1, his_states[i], updateParameters=False
+            simulation.drive.set_titration_state(
+                1, his_states[i], updateContextParameters=False
             )
             simulation.update_reporters[0].report(simulation)
             # check glu
@@ -510,11 +510,11 @@ def test_system_charge_reporting(self):
 
         for i in range(len(glu_states)):
 
-            simulation.drive._set_titration_state(
-                0, glu_states[i], updateParameters=False
+            simulation.drive.set_titration_state(
+                0, glu_states[i], updateContextParameters=False
             )
-            simulation.drive._set_titration_state(
-                1, his_states[i], updateParameters=False
+            simulation.drive.set_titration_state(
+                1, his_states[i], updateContextParameters=False
             )
             simulation.update_reporters[0].report(simulation)
             tot_charge = 0

From 290a9767d46791323256c319bee9bb90a146a5af Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Mon, 25 Mar 2019 16:49:05 -0400
Subject: [PATCH 05/20] Implement (annealed) importance sampling

This adds (annealed) importance sampling as a method. Essentially, all
that is changed is that proposals are never accepted. The ProtonDrive
classes are extended with a new __init__ argument that determines
whether MCMC or importance sampling is to be used.

I've added two tests that make sure that importance sampling is working
as expected.

I still need to update scripts to be able to set up importance sampling.
---
 protons/app/driver.py            |  71 ++++++++++++---
 protons/tests/test_explicit.py   | 148 +++++++++++++++++++++++++++++++
 protons/tests/test_simulation.py |  72 ++++++++++++++-
 3 files changed, 278 insertions(+), 13 deletions(-)

diff --git a/protons/app/driver.py b/protons/app/driver.py
index 7cbd4f8..ea21967 100644
--- a/protons/app/driver.py
+++ b/protons/app/driver.py
@@ -41,6 +41,18 @@
 np.set_printoptions(precision=15)
 
 
+class SamplingMethod(Enum):
+    """Enum for describing different sampling strategies."""
+
+    # MarkovChain Monte carlo sampling of states with Metropolis-Hastings like accept/reject test
+    # Including Non-equilibrium candidate monte carlo (NCMC)
+    MCMC = 0
+
+    # Importance sampling, where only one state is sampled and the work is calculated to switch,
+    # includind annealed importance sampling
+    IMPORTANCE = 1
+
+
 class _TitratableResidue:
     """Representation of a single residue with multiple titration states."""
 
@@ -1529,8 +1541,9 @@ def __init__(
         topology,
         system,
         pressure=None,
-        perturbations_per_trial=0,
-        propagations_per_step=1,
+        perturbations_per_trial: int = 0,
+        propagations_per_step: int = 1,
+        sampling_method: SamplingMethod = SamplingMethod.MCMC,
     ):
         """
         Initialize a Monte Carlo titration driver for simulation of protonation states and tautomers.
@@ -1549,6 +1562,8 @@ def __init__(
             Number of perturbation steps per NCMC switching trial, or 0 if instantaneous Monte Carlo is to be used.
         propagations_per_step : int, optional, default=1
             Number of propagation steps in between perturbation steps.
+        sampling_method : The method of sampling that is used.
+            See the SamplingMethod enum for the set of supported options (including MCMC and importance sampling).
         """
         # Store parameters.
         self.system = system
@@ -1568,6 +1583,7 @@ def __init__(
         self.naccepted = 0
         self.nrejected = 0
         self.topology = topology
+        self.sampling_method = sampling_method
 
         # Sets of residues that are pooled together to sample exclusively from them
         self.residue_pools = dict()
@@ -1650,6 +1666,8 @@ def state_to_xml(self) -> str:
         if self.pressure is not None:
             xmltree.set("pressure_bar", str(self.pressure / unit.bar))
 
+        xmltree.set("sampling_method", str(self.sampling_method.value))
+
         for res in self.titrationGroups:
             xmltree.append(res.serialize())
 
@@ -1664,6 +1682,9 @@ def state_from_xml_tree(self, xmltree):
         if type(xmltree) == str:
             xmltree = etree.fromstring(xmltree)
         drive_xml = xmltree.xpath("//NCMCProtonDrive")[0]
+
+        self.sampling_method = SamplingMethod(int(drive_xml.get("sampling_method")))
+
         for res in drive_xml.xpath("TitratableResidue"):
             self.titrationGroups.append(_TitratableResidue.from_serialized_xml(res))
 
@@ -1807,6 +1828,12 @@ def enable_calibration(
             The code assumes all residues need to be sampled. If you want to exclude a residue from sampling, ensure it
              isn't added to the drive.
         """
+
+        if self.sampling_method is SamplingMethod.IMPORTANCE:
+            raise NotImplementedError(
+                "Calibration should be used with importance sampling."
+            )
+
         state_counts = [len(res) for res in self.titrationGroups]
         self.calibration_state = _SAMSState(
             state_counts,
@@ -3145,18 +3172,30 @@ def _attempt_state_change(
             # Accept or reject with Metropolis criteria.
             attempt_data.logp_accept = log_P_accept
             log.debug("Acceptance probability: %f", log_P_accept)
-            accept_move = self._accept_reject(log_P_accept)
-            attempt_data.accepted = accept_move
+            if self.sampling_method is SamplingMethod.MCMC:
+                accept_move = self._accept_reject(log_P_accept)
+                attempt_data.accepted = accept_move
+
+                if accept_move:
+                    self._set_state_accept_proposal(
+                        initial_titration_states,
+                        final_titration_states,
+                        titration_group_indices,
+                        proposed_ion_states,
+                    )
 
-            if accept_move:
-                self._set_state_accept_proposal(
-                    initial_titration_states,
-                    final_titration_states,
-                    titration_group_indices,
-                    proposed_ion_states,
-                )
+                else:
+                    self._set_state_reject_proposal(
+                        initial_titration_states,
+                        final_titration_states,
+                        titration_group_indices,
+                        initial_box_vectors,
+                        initial_positions,
+                        initial_velocities,
+                        initial_ion_states,
+                    )
 
-            else:
+            elif self.sampling_method is SamplingMethod.IMPORTANCE:
                 self._set_state_reject_proposal(
                     initial_titration_states,
                     final_titration_states,
@@ -3505,6 +3544,7 @@ def __init__(
         pressure: Optional[unit.Quantity] = None,
         perturbations_per_trial: int = 0,
         propagations_per_step: int = 1,
+        sampling_method: SamplingMethod = SamplingMethod.MCMC,
     ):
         """
         Initialize a Monte Carlo titration driver for simulation of protonation states and tautomers.
@@ -3527,6 +3567,8 @@ def __init__(
             Number of propagation steps in between perturbation steps.
         neutral_charge_rule: Rule used to pick ions for maintaining charge neutrality.
             Default: Replace charges with same sign charge.
+        sampling_method : The method of sampling that is used.
+            See the SamplingMethod enum for the set of supported options (including MCMC and importance sampling).
 
         Things to do
         ------------
@@ -3541,6 +3583,7 @@ def __init__(
             pressure,
             perturbations_per_trial=perturbations_per_trial,
             propagations_per_step=propagations_per_step,
+            sampling_method=sampling_method,
         )
 
         # Load AMBER cpin file defining protonation states.
@@ -3673,6 +3716,7 @@ def __init__(
         propagations_per_step=1,
         residues_by_name=None,
         residues_by_index=None,
+        sampling_method: SamplingMethod = SamplingMethod.MCMC,
     ):
 
         """
@@ -3700,6 +3744,8 @@ def __init__(
             Residues in topology by index that should be treated as titratable
         residues_by_name : list of str, optional
             Residues by name in topology that should be treated as titratable
+        sampling_method : The method of sampling that is used.
+            See the SamplingMethod enum for the set of supported options (including MCMC and importance sampling).
 
         Notes
         -----
@@ -3723,6 +3769,7 @@ def __init__(
             pressure,
             perturbations_per_trial=perturbations_per_trial,
             propagations_per_step=propagations_per_step,
+            sampling_method=sampling_method,
         )
 
         ffxml_residues = self._parse_ffxml_files(ffxml_files)
diff --git a/protons/tests/test_explicit.py b/protons/tests/test_explicit.py
index 722ad60..9dde210 100644
--- a/protons/tests/test_explicit.py
+++ b/protons/tests/test_explicit.py
@@ -14,6 +14,7 @@
 
 from protons import app
 from protons.app import AmberProtonDrive, ForceFieldProtonDrive, NCMCProtonDrive
+from protons.app.driver import SamplingMethod
 from protons.app import ForceField
 from protons.app import SAMSCalibrationEngine
 from protons.app import UniformProposal
@@ -503,6 +504,88 @@ def test_peptide_instantaneous(self):
             UniformProposal(), residue_pool="group2", nattempts=10
         )  # protonation
 
+    def test_peptide_instantaneous_importance_sampling(self):
+        """
+        Run peptide in explicit solvent with an instanteneous state switch
+        """
+        testsystem = self.setup_edchky_explicit()
+        compound_integrator = create_compound_gbaoab_integrator(testsystem)
+
+        driver = AmberProtonDrive(
+            testsystem.temperature,
+            testsystem.topology,
+            testsystem.system,
+            testsystem.cpin_filename,
+            pressure=testsystem.pressure,
+            perturbations_per_trial=0,
+            sampling_method=SamplingMethod.IMPORTANCE,
+        )
+        platform = openmm.Platform.getPlatformByName(self.default_platform)
+        context = openmm.Context(testsystem.system, compound_integrator, platform)
+        context.setPositions(testsystem.positions)  # set to minimized positions
+        context.setVelocitiesToTemperature(testsystem.temperature)
+
+        driver.attach_context(context)
+        driver.define_pools(
+            {
+                "group1": [0, 2, 4],
+                "group2": [1, 3, 5],
+                "GLU": [0],
+                "ASP": [1],
+                "CYS": [2],
+                "HIS": [3],
+                "LYS": [4],
+                "TYR": [5],
+            }
+        )
+
+        compound_integrator.step(10)  # MD
+        driver.update(UniformProposal(), residue_pool="group2", nattempts=10)
+
+    def test_peptide_instantaneous_importance_sampling_states(self):
+        """
+        Run peptide in explicit solvent with importance sampling and check if states change.
+        """
+        testsystem = self.setup_edchky_explicit()
+        compound_integrator = create_compound_gbaoab_integrator(testsystem)
+
+        driver = AmberProtonDrive(
+            testsystem.temperature,
+            testsystem.topology,
+            testsystem.system,
+            testsystem.cpin_filename,
+            pressure=testsystem.pressure,
+            perturbations_per_trial=0,
+            sampling_method=SamplingMethod.IMPORTANCE,
+        )
+        platform = openmm.Platform.getPlatformByName(self.default_platform)
+        context = openmm.Context(testsystem.system, compound_integrator, platform)
+        context.setPositions(testsystem.positions)  # set to minimized positions
+        context.setVelocitiesToTemperature(testsystem.temperature)
+        # hack to always accept.
+        driver._accept_reject = lambda self, logp: True
+        driver.attach_context(context)
+        driver.define_pools(
+            {
+                "group1": [0, 2, 4],
+                "group2": [1, 3, 5],
+                "GLU": [0],
+                "ASP": [1],
+                "CYS": [2],
+                "HIS": [3],
+                "LYS": [4],
+                "TYR": [5],
+            }
+        )
+
+        old_state = deepcopy(driver.titrationStates)
+        compound_integrator.step(10)  # MD
+        driver.update(UniformProposal(), nattempts=10)  # protonation
+        new_state = deepcopy(driver.titrationStates)
+        assert np.all(
+            np.asarray(old_state) == np.asarray(new_state)
+        ), "States have changed."
+
     def test_peptide_import_gk(self):
         """
         Import calibrated values for tyrosine
@@ -584,6 +667,71 @@ def test_peptide_ncmc(self):
         compound_integrator.step(10)  # MD
         driver.update(UniformProposal(), nattempts=10)  # protonation
 
+    @pytest.mark.slowtest
+    @pytest.mark.skipif(
+        os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis."
+    )
+    def test_peptide_ais(self):
+        """
+        Run peptide in explicit solvent with annealed importance sampling
+        """
+        testsystem = self.setup_edchky_explicit()
+
+        compound_integrator = create_compound_gbaoab_integrator(testsystem)
+        driver = AmberProtonDrive(
+            testsystem.temperature,
+            testsystem.topology,
+            testsystem.system,
+            testsystem.cpin_filename,
+            pressure=testsystem.pressure,
+            perturbations_per_trial=2,
+            sampling_method=SamplingMethod.IMPORTANCE,
+        )
+        platform = openmm.Platform.getPlatformByName(self.default_platform)
+        context = openmm.Context(testsystem.system, compound_integrator, platform)
+        context.setPositions(testsystem.positions)  # set to minimized positions
+        context.setVelocitiesToTemperature(testsystem.temperature)
+        driver.attach_context(context)
+
+        compound_integrator.step(10)  # MD
+        driver.update(UniformProposal(), nattempts=10)  # protonation
+
+    @pytest.mark.slowtest
+    @pytest.mark.skipif(
+        os.environ.get("TRAVIS", None) == "true", reason="Skip slow test on travis."
+    )
+    def test_peptide_ais_ensure_reject(self):
+        """
+        Run peptide in explicit solvent with annealed importance sampling and ensure state does not change
+        """
+        testsystem = self.setup_edchky_explicit()
+
+        compound_integrator = create_compound_gbaoab_integrator(testsystem)
+        driver = AmberProtonDrive(
+            testsystem.temperature,
+            testsystem.topology,
+            testsystem.system,
+            testsystem.cpin_filename,
+            pressure=testsystem.pressure,
+            perturbations_per_trial=2,
+            sampling_method=SamplingMethod.IMPORTANCE,
+        )
+
+        driver._accept_reject = lambda self, logp: True
+
+        platform = openmm.Platform.getPlatformByName(self.default_platform)
+        context = openmm.Context(testsystem.system, compound_integrator, platform)
+        context.setPositions(testsystem.positions)  # set to minimized positions
+        context.setVelocitiesToTemperature(testsystem.temperature)
+        driver.attach_context(context)
+        old_state = deepcopy(driver.titrationStates)
+        compound_integrator.step(10)  # MD
+        driver.update(UniformProposal(), nattempts=10)  # protonation
+        new_state = deepcopy(driver.titrationStates)
+        assert np.all(
+            np.asarray(old_state) == np.asarray(new_state)
+        ), "States have changed."
+
     def test_peptide_serialization(self):
         """
         Set up a peptide system and serialize it.
diff --git a/protons/tests/test_simulation.py b/protons/tests/test_simulation.py
index f7bba53..0379bd6 100644
--- a/protons/tests/test_simulation.py
+++ b/protons/tests/test_simulation.py
@@ -9,7 +9,7 @@
 from . import get_test_data
 import netCDF4
 from protons.app import MetadataReporter, TitrationReporter, NCMCReporter, SAMSReporter
-from protons.app.driver import SAMSApproach, NCMCProtonDrive
+from protons.app.driver import SAMSApproach, NCMCProtonDrive, SamplingMethod
 from uuid import uuid4
 from lxml import etree
 import os
@@ -166,6 +166,76 @@ def test_create_simulation(self):
         simulation.update(1)
         print("Done!")
 
+    def test_create_importance_sampling(self):
+        """Instantiate a ConstantPHSimulation at 300K/1 atm for a small peptide."""
+
+        pdb = app.PDBxFile(
+            get_test_data(
+                "glu_ala_his-solvated-minimized-renamed.cif", "testsystems/tripeptides"
+            )
+        )
+        forcefield = app.ForceField(
+            "amber10-constph.xml", "ions_tip3p.xml", "tip3p.xml"
+        )
+
+        system = forcefield.createSystem(
+            pdb.topology,
+            nonbondedMethod=app.PME,
+            nonbondedCutoff=1.0 * unit.nanometers,
+            constraints=app.HBonds,
+            rigidWater=True,
+            ewaldErrorTolerance=0.0005,
+        )
+
+        temperature = 300 * unit.kelvin
+        integrator = GBAOABIntegrator(
+            temperature=temperature,
+            collision_rate=1.0 / unit.picoseconds,
+            timestep=2.0 * unit.femtoseconds,
+            constraint_tolerance=1.0e-7,
+            external_work=False,
+        )
+        ncmcintegrator = GBAOABIntegrator(
+            temperature=temperature,
+            collision_rate=1.0 / unit.picoseconds,
+            timestep=2.0 * unit.femtoseconds,
+            constraint_tolerance=1.0e-7,
+            external_work=True,
+        )
+
+        compound_integrator = mm.CompoundIntegrator()
+        compound_integrator.addIntegrator(integrator)
+        compound_integrator.addIntegrator(ncmcintegrator)
+        pressure = 1.0 * unit.atmosphere
+
+        system.addForce(mm.MonteCarloBarostat(pressure, temperature))
+        driver = ForceFieldProtonDrive(
+            temperature,
+            pdb.topology,
+            system,
+            forcefield,
+            ["amber10-constph.xml"],
+            pressure=pressure,
+            perturbations_per_trial=0,
+            sampling_method=SamplingMethod.IMPORTANCE,
+        )
+
+        simulation = app.ConstantPHSimulation(
+            pdb.topology,
+            system,
+            compound_integrator,
+            driver,
+            platform=self._default_platform,
+        )
+        simulation.context.setPositions(pdb.positions)
+        simulation.context.setVelocitiesToTemperature(temperature)
+
+        # Regular MD step
+        simulation.step(1)
+        # Update the titration states using the uniform proposal
+        simulation.update(1)
+        print("Done!")
+
 
 class TestConstantPHFreeEnergyCalculation:
     """Tests the functionality of the ConstantpHSimulation class when using SAMS class."""

From b3cfc7a3f542f9547c00d35a8d67df443b56fe9c Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Tue, 26 Mar 2019 14:31:42 -0400
Subject: [PATCH 06/20] Add importance sampling options to prep scripts

This adds the possibility to set up a system for use with importance
sampling. Two scenarios are possible with the new setting:

Option 1:
The user specifies a specific protonation state for each residue, and
one checkpoint is set up with the residues in said state with matching
counter ions. (Still need to add the counter ions as option in script.)
To do this one adds the "importance" block  with the list of states for
each residue (as integer) under "titration_states".

Option 2:
The user specifies "importance" : {"systematic": true}. The script will
generate a run checkpoint for every possible state.
---
 .../prepare_importance_sampling.json          |  71 ++++++++++
 examples/cli-examples/prepare_simulation.json |   2 +-
 ...repare_systematic_importance_sampling.json |  69 ++++++++++
 protons/scripts/run_prep_ffxml.py             | 129 +++++++++++++++---
 4 files changed, 248 insertions(+), 23 deletions(-)
 create mode 100644 examples/cli-examples/prepare_importance_sampling.json
 create mode 100644 examples/cli-examples/prepare_systematic_importance_sampling.json

diff --git a/examples/cli-examples/prepare_importance_sampling.json b/examples/cli-examples/prepare_importance_sampling.json
new file mode 100644
index 0000000..230c629
--- /dev/null
+++ b/examples/cli-examples/prepare_importance_sampling.json
@@ -0,0 +1,71 @@
+{
+  "_comment": "This script generates a necessary checkpoint file to start a regular constant-pH simulation.",
+  "input": {
+    "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
+    "dir": "{name}-output",
+    "structure": "{name}-water.cif"
+  },
+  "output": {
+    "dir": "{name}-simulation",
+    "basename": "{name}"
+  },
+  "forcefield": {
+    "_comment1": "Standard, included xml files. Don't forget -obc2 files if using implicit.",
+    "default": [
+      "amber10-constph.xml",
+      "gaff.xml",
+      "tip3p.xml"
+    ],
+    "_comment2": "Custom generated xml file (needs to be in input dir.",
+    "user": [
+      "{name}.xml"
+    ]
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D"
+  },
+  "system": {
+    "_comment1": "Systemwide settings, such as temperature, and long range method",
+    "_comment2": "If PME left out, nocutoff is used.",
+    "PME": {
+      "_comment": "Ewald + periodic system settings",
+      "ewald_error_tolerance": 1.0e-5,
+      "switching_distance_nm": 0.85,
+      "nonbonded_cutoff_nm": 1.0,
+      "barostat_interval": 25,
+      "pressure_atm": 1.0
+    },
+    "temperature_k": 300.0,
+    "salt_concentration_molar": 0.150
+  },
+  "integrator": {
+    "timestep_fs": 2.0,
+    "constraint_tolerance": 1.0e-7,
+    "collision_rate_per_ps": 1.0
+  },
+  "preprocessing": {
+    "minimization_tolerance_kjmol": 1e-5,
+    "minimization_max_iterations": 30,
+    "num_thermalization_steps": 10
+  },
+  "importance": {
+    "_comment": "Add this block if you wish to use importance sampling. Specify the fixed state as a list of integers for each titratable residue.",
+    "titration_states": [
+      4
+    ]
+  },
+  "reference_free_energies": {
+    "_comment": "This block contains reference free energies obtained by calibration for each residue and each state.  Keys should be residue names, and results a list of free energy values for each state.",
+    "FD3": [
+      3.0,
+      1.0,
+      4.0,
+      1.0,
+      5.0,
+      9.0,
+      2.0,
+      7.0
+    ]
+  }
+}
\ No newline at end of file
diff --git a/examples/cli-examples/prepare_simulation.json b/examples/cli-examples/prepare_simulation.json
index 370b61c..d3752b0 100644
--- a/examples/cli-examples/prepare_simulation.json
+++ b/examples/cli-examples/prepare_simulation.json
@@ -41,7 +41,7 @@
   },
   "integrator": {
     "timestep_fs": 2.0,
-    "constraint_tolerance": 1e-7,
+    "constraint_tolerance": 1.0e-7,
     "collision_rate_per_ps": 1.0
   },
   "preprocessing": {
diff --git a/examples/cli-examples/prepare_systematic_importance_sampling.json b/examples/cli-examples/prepare_systematic_importance_sampling.json
new file mode 100644
index 0000000..14d3dee
--- /dev/null
+++ b/examples/cli-examples/prepare_systematic_importance_sampling.json
@@ -0,0 +1,69 @@
+{
+  "_comment": "This script generates a necessary checkpoint file to start a regular constant-pH simulation.",
+  "input": {
+    "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
+    "dir": "{name}-output",
+    "structure": "{name}-water.cif"
+  },
+  "output": {
+    "dir": "{name}-simulation",
+    "basename": "{name}"
+  },
+  "forcefield": {
+    "_comment1": "Standard, included xml files. Don't forget -obc2 files if using implicit.",
+    "default": [
+      "amber10-constph.xml",
+      "gaff.xml",
+      "tip3p.xml"
+    ],
+    "_comment2": "Custom generated xml file (needs to be in input dir.",
+    "user": [
+      "{name}.xml"
+    ]
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D"
+  },
+  "system": {
+    "_comment1": "Systemwide settings, such as temperature, and long range method",
+    "_comment2": "If PME left out, nocutoff is used.",
+    "PME": {
+      "_comment": "Ewald + periodic system settings",
+      "ewald_error_tolerance": 1.0e-5,
+      "switching_distance_nm": 0.85,
+      "nonbonded_cutoff_nm": 1.0,
+      "barostat_interval": 25,
+      "pressure_atm": 1.0
+    },
+    "temperature_k": 300.0,
+    "salt_concentration_molar": 0.150
+  },
+  "integrator": {
+    "timestep_fs": 2.0,
+    "constraint_tolerance": 1.0e-7,
+    "collision_rate_per_ps": 1.0
+  },
+  "preprocessing": {
+    "minimization_tolerance_kjmol": 1.0e-5,
+    "minimization_max_iterations": 30,
+    "num_thermalization_steps": 10
+  },
+  "importance": {
+    "_comment": "Add this block if you wish to use importance sampling. Specify the fixed state as a list of integers for each titratable residue.",
+    "systematic": true
+  },
+  "reference_free_energies": {
+    "_comment": "This block contains reference free energies obtained by calibration for each residue and each state.  Keys should be residue names, and results a list of free energy values for each state.",
+    "FD3": [
+      3.0,
+      1.0,
+      4.0,
+      1.0,
+      5.0,
+      9.0,
+      2.0,
+      7.0
+    ]
+  }
+}
\ No newline at end of file
diff --git a/protons/scripts/run_prep_ffxml.py b/protons/scripts/run_prep_ffxml.py
index be61ea6..7562174 100644
--- a/protons/scripts/run_prep_ffxml.py
+++ b/protons/scripts/run_prep_ffxml.py
@@ -10,7 +10,7 @@
 from .. import ForceFieldProtonDrive
 
 from ..app.logger import log, logging
-
+from itertools import product
 from saltswap.wrappers import Salinator
 from simtk import openmm as mm
 from simtk import unit
@@ -22,7 +22,7 @@
     create_protons_checkpoint_file,
     ExternalGBAOABIntegrator,
 )
-from ..app.driver import SAMSApproach, Stage, UpdateRule
+from ..app.driver import SAMSApproach, Stage, UpdateRule, SamplingMethod
 
 log.setLevel(logging.INFO)
 
@@ -88,6 +88,8 @@ def run_prep_ffxml_main(jsonfile):
 
     # Atoms , connectivity, residues
     topology = pdb_object.topology
+    # Store topology for serialization
+    topology_file_content = open(input_pdbx_file, "r").read()
 
     # XYZ positions for every atom
     positions = pdb_object.positions
@@ -210,6 +212,11 @@ def run_prep_ffxml_main(jsonfile):
     signal.signal(signal.SIGABRT, timeout_handler)
     script_timeout = 3600  # 1 h
 
+    if "importance" in settings:
+        sampling_method = SamplingMethod.IMPORTANCE
+    else:
+        sampling_method = SamplingMethod.MCMC
+
     driver = ForceFieldProtonDrive(
         temperature,
         topology,
@@ -252,7 +259,10 @@ def run_prep_ffxml_main(jsonfile):
     # Set up calibration mode
     # SAMS settings
 
-    if "SAMS" in settings:
+    if "SAMS" in settings and "importance" in settings:
+        raise NotImplementedError("Cannot combine SAMS and importance sampling.")
+
+    elif "SAMS" in settings:
         sams = settings["SAMS"]
 
         beta_burnin = float(sams["beta"])
@@ -328,27 +338,102 @@ def run_prep_ffxml_main(jsonfile):
     else:
         salinator = None
 
-    # Minimize the initial configuration to remove bad contacts
-    if "preprocessing" in settings:
-        simulation.minimizeEnergy(
-            tolerance=pre_run_minimization_tolerance,
-            maxIterations=minimization_max_iterations,
-        )
-        # Slightly equilibrate the system, detect early issues.
-        simulation.step(num_thermalization_steps)
+    # Set the fixed titration state in case of importance sampling
+    if sampling_method is SamplingMethod.IMPORTANCE:
+        if "titration_states" in settings["importance"]:
+            fixed_states = settings["importance"]["titration_states"]
 
-    topology_file_content = open(input_pdbx_file, "r").read()
+            if len(fixed_states) != len(driver.titrationStates):
+                raise IndexError(
+                    "The number of residues specified for importance sampling does not match the number of titratable residues."
+                )
 
-    # export the context
-    create_protons_checkpoint_file(
-        output_checkpoint_file,
-        driver,
-        simulation.context,
-        simulation.system,
-        simulation.integrator,
-        topology_file_content,
-        salinator=salinator,
-    )
+            else:
+                for group_id, state_id in enumerate(fixed_states):
+                    driver.set_titration_state(
+                        group_id,
+                        state_id,
+                        updateContextParameters=True,
+                        updateIons=True,
+                    )
+
+                # Minimize the initial configuration to remove bad contacts
+                if "preprocessing" in settings:
+                    simulation.minimizeEnergy(
+                        tolerance=pre_run_minimization_tolerance,
+                        maxIterations=minimization_max_iterations,
+                    )
+                    # Slightly equilibrate the system, detect early issues.
+                    simulation.step(num_thermalization_steps)
+
+                # export the context
+                create_protons_checkpoint_file(
+                    output_checkpoint_file,
+                    driver,
+                    simulation.context,
+                    simulation.system,
+                    simulation.integrator,
+                    topology_file_content,
+                    salinator=salinator,
+                )
+
+        elif "systematic" in settings["importance"]:
+            if settings["importance"]["systematic"]:
+
+                # Make checkpoint files for the combinatorial space of residue states.
+                for importance_index, state_combination in enumerate(
+                    product(*[np.arange(len(res)) for res in driver.titrationGroups])
+                ):
+                    for res_id, state_id in enumerate(state_combination):
+                        driver.set_titration_state(
+                            res_id,
+                            state_id,
+                            updateContextParameters=True,
+                            updateIons=True,
+                        )
+
+                    # Minimize the initial configuration to remove bad contacts
+                    if "preprocessing" in settings:
+                        simulation.minimizeEnergy(
+                            tolerance=pre_run_minimization_tolerance,
+                            maxIterations=minimization_max_iterations,
+                        )
+                        # Slightly equilibrate the system, detect early issues.
+                        simulation.step(num_thermalization_steps)
+
+                    # export the context
+                    create_protons_checkpoint_file(
+                        f"{obasename}-importance-state-{importance_index}-checkpoint-0.xml",
+                        driver,
+                        simulation.context,
+                        simulation.system,
+                        simulation.integrator,
+                        topology_file_content,
+                        salinator=salinator,
+                    )
+            os.chdir(lastdir)
+
+    else:
+
+        # Minimize the initial configuration to remove bad contacts
+        if "preprocessing" in settings:
+            simulation.minimizeEnergy(
+                tolerance=pre_run_minimization_tolerance,
+                maxIterations=minimization_max_iterations,
+            )
+            # Slightly equilibrate the system, detect early issues.
+            simulation.step(num_thermalization_steps)
+
+        # export the context
+        create_protons_checkpoint_file(
+            output_checkpoint_file,
+            driver,
+            simulation.context,
+            simulation.system,
+            simulation.integrator,
+            topology_file_content,
+            salinator=salinator,
+        )
 
     os.chdir(lastdir)
 

From 918290fd8c3e97d1bf96c679651ad974e19985a4 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Tue, 26 Mar 2019 15:50:01 -0400
Subject: [PATCH 07/20] Update script ion features

This adds the new neutralizing ion implementation and merges it with the
importance sampling methods to scripts.

Notable change to mention:
previously, ions were specified in the run script, not the prepare
script. This is now (more intuitively) part of the prepare script.

By default, saltswap is used but it only adds ions depending on the
charge rule. Previously, the run script would add ions per individual
state depending on the counter-ion flag in the run script. Now, since
ions for each state are pre-enumerated in the prep stage, there is no
ambiguity and less room for error.
---
 .../prepare_simulation_counterion.json        | 65 +++++++++++++++++++
 protons/scripts/run_prep_ffxml.py             | 24 +++++--
 protons/scripts/run_simulation.py             |  7 +-
 protons/tests/utilities.py                    |  2 +-
 4 files changed, 90 insertions(+), 8 deletions(-)
 create mode 100644 examples/cli-examples/prepare_simulation_counterion.json

diff --git a/examples/cli-examples/prepare_simulation_counterion.json b/examples/cli-examples/prepare_simulation_counterion.json
new file mode 100644
index 0000000..d3752b0
--- /dev/null
+++ b/examples/cli-examples/prepare_simulation_counterion.json
@@ -0,0 +1,65 @@
+{
+  "_comment": "This script generates a necessary checkpoint file to start a regular constant-pH simulation.",
+  "input": {
+    "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
+    "dir": "{name}-output",
+    "structure": "{name}-water.cif"
+  },
+  "output": {
+    "dir": "{name}-simulation",
+    "basename": "{name}"
+  },
+  "forcefield": {
+    "_comment1": "Standard, included xml files. Don't forget -obc2 files if using implicit.",
+    "default": [
+      "amber10-constph.xml",
+      "gaff.xml",
+      "tip3p.xml"
+    ],
+    "_comment2": "Custom generated xml file (needs to be in input dir.",
+    "user": [
+      "{name}.xml"
+    ]
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D"
+  },
+  "system": {
+    "_comment1": "Systemwide settings, such as temperature, and long range method",
+    "_comment2": "If PME left out, nocutoff is used.",
+    "PME": {
+      "_comment": "Ewald + periodic system settings",
+      "ewald_error_tolerance": 1.0e-5,
+      "switching_distance_nm": 0.85,
+      "nonbonded_cutoff_nm": 1.0,
+      "barostat_interval": 25,
+      "pressure_atm": 1.0
+    },
+    "temperature_k": 300.0,
+    "salt_concentration_molar": 0.150
+  },
+  "integrator": {
+    "timestep_fs": 2.0,
+    "constraint_tolerance": 1.0e-7,
+    "collision_rate_per_ps": 1.0
+  },
+  "preprocessing": {
+    "minimization_tolerance_kjmol": 1e-5,
+    "minimization_max_iterations": 30,
+    "num_thermalization_steps": 10
+  },
+  "reference_free_energies": {
+    "_comment": "This block contains reference free energies obtained by calibration for each residue and each state.  Keys should be residue names, and results a list of free energy values for each state.",
+    "FD3": [
+      3.0,
+      1.0,
+      4.0,
+      1.0,
+      5.0,
+      9.0,
+      2.0,
+      7.0
+    ]
+  }
+}
\ No newline at end of file
diff --git a/protons/scripts/run_prep_ffxml.py b/protons/scripts/run_prep_ffxml.py
index 7562174..59f75f3 100644
--- a/protons/scripts/run_prep_ffxml.py
+++ b/protons/scripts/run_prep_ffxml.py
@@ -22,7 +22,13 @@
     create_protons_checkpoint_file,
     ExternalGBAOABIntegrator,
 )
-from ..app.driver import SAMSApproach, Stage, UpdateRule, SamplingMethod
+from ..app.driver import (
+    SAMSApproach,
+    Stage,
+    UpdateRule,
+    SamplingMethod,
+    NeutralChargeRule,
+)
 
 log.setLevel(logging.INFO)
 
@@ -137,6 +143,8 @@ def run_prep_ffxml_main(jsonfile):
         salt_concentration: unit.Quantity = float(
             sysprops["salt_concentration_molar"]
         ) * unit.molar
+    elif "PME" in sysprops:
+        salt_concentration = 0.0 * unit.molar
     else:
         salt_concentration = None
 
@@ -163,10 +171,8 @@ def run_prep_ffxml_main(jsonfile):
         for force in system.getForces():
             if isinstance(force, mm.NonbondedForce):
                 force.setUseSwitchingFunction(True)
-
                 force.setSwitchingDistance(switching_distance)
 
-        # TODO disable in implicit solvent
         # NPT simulation
         system.addForce(mm.MonteCarloBarostat(pressure, temperature, barostatInterval))
     else:
@@ -323,7 +329,7 @@ def run_prep_ffxml_main(jsonfile):
     simulation.context.setPositions(positions)
 
     # After the simulation system has been defined, we can add salt to the system using saltswap.
-    if salt_concentration is not None and "PME" in sysprops:
+    if salt_concentration is not None:
         salinator = Salinator(
             context=simulation.context,
             system=system,
@@ -335,7 +341,17 @@ def run_prep_ffxml_main(jsonfile):
         )
         salinator.neutralize()
         salinator.initialize_concentration()
+        if "neutral_charge_rule" not in sysprops:
+            raise KeyError(
+                "Specification of neutral_charge_rule for explicit solvent required in system."
+            )
+
+        charge_rule = NeutralChargeRule(sysprops["neutral_charge_rule"])
+        driver.enable_neutralizing_ions(
+            salinator.swapper, neutral_charge_rule=charge_rule
+        )
     else:
+        # Implicit solvent
         salinator = None
 
     # Set the fixed titration state in case of importance sampling
diff --git a/protons/scripts/run_simulation.py b/protons/scripts/run_simulation.py
index df56d68..a6b63bc 100644
--- a/protons/scripts/run_simulation.py
+++ b/protons/scripts/run_simulation.py
@@ -150,6 +150,7 @@ def run_main(jsonfile):
 
     saltswap_element = checkpoint_tree.xpath("Saltswap")
     if saltswap_element:
+        # Deserialiation workaround
         saltswap_element = saltswap_element[0]
         salt_concentration = (
             float(saltswap_element.get("salt_concentration_molar")) * unit.molar
@@ -165,9 +166,9 @@ def run_main(jsonfile):
         )
         swapper = salinator.swapper
         deserialize_state_vector(saltswap_element, swapper)
-        # If counterion is false, openmm automatically uses a neutralizing background charge
-        if run["counter-ion"]:
-            driver.enable_neutralizing_ions(swapper)
+        # Assumes the parameters are already set and the ions are set if needed
+        # Don't set the charge rule
+        driver.swapper = swapper
 
     else:
         salinator = None
diff --git a/protons/tests/utilities.py b/protons/tests/utilities.py
index 1d70397..786762b 100644
--- a/protons/tests/utilities.py
+++ b/protons/tests/utilities.py
@@ -4,7 +4,7 @@
 
 from simtk import unit, openmm
 from simtk.openmm import app
-
+from protons.app.schrodinger import is_schrodinger_suite_installed
 from protons.app.integrators import GHMCIntegrator, GBAOABIntegrator
 
 try:

From ab85f66fdc9d548be27759d838f4d3472192a7cd Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Tue, 26 Mar 2019 15:59:31 -0400
Subject: [PATCH 08/20] Update examples with new options

---
 examples/cli-examples/prepare_simulation_counterion.json | 3 ++-
 examples/cli-examples/run_calibration-v1.json            | 1 -
 examples/cli-examples/run_equilibrium-v1.json            | 1 -
 3 files changed, 2 insertions(+), 3 deletions(-)

diff --git a/examples/cli-examples/prepare_simulation_counterion.json b/examples/cli-examples/prepare_simulation_counterion.json
index d3752b0..49f6225 100644
--- a/examples/cli-examples/prepare_simulation_counterion.json
+++ b/examples/cli-examples/prepare_simulation_counterion.json
@@ -37,7 +37,8 @@
       "pressure_atm": 1.0
     },
     "temperature_k": 300.0,
-    "salt_concentration_molar": 0.150
+    "salt_concentration_molar": 0.150,
+    "neutral_charge_rule": 2
   },
   "integrator": {
     "timestep_fs": 2.0,
diff --git a/examples/cli-examples/run_calibration-v1.json b/examples/cli-examples/run_calibration-v1.json
index 7571fa8..f351dd3 100644
--- a/examples/cli-examples/run_calibration-v1.json
+++ b/examples/cli-examples/run_calibration-v1.json
@@ -20,7 +20,6 @@
     "total_update_attempts": 3,
     "perturbations_per_ncmc_trial": 3,
     "propagations_per_ncmc_step": 1,
-    "counter-ion": false,
     "timeout_sec": 21599
   },
   "reporters": {
diff --git a/examples/cli-examples/run_equilibrium-v1.json b/examples/cli-examples/run_equilibrium-v1.json
index eb2d0f4..90b9868 100644
--- a/examples/cli-examples/run_equilibrium-v1.json
+++ b/examples/cli-examples/run_equilibrium-v1.json
@@ -20,7 +20,6 @@
     "total_update_attempts": 3,
     "perturbations_per_ncmc_trial": 3,
     "propagations_per_ncmc_step": 1,
-    "counter-ion": false,
     "timeout_sec": 21599
   },
   "reporters": {

From cb4a5fab90471679f94c82b3ed040d279ac6b1d5 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Tue, 26 Mar 2019 16:02:26 -0400
Subject: [PATCH 09/20] Add initial structure for testing scripts.

---
 .../tests/cli-tests/param-cli/1D-epik-out.mae | 2424 ++++++++++++
 .../tests/cli-tests/param-cli/1D-input.mae    |  281 ++
 .../tests/cli-tests/param-cli/1D-source.pdb   | 3478 +++++++++++++++++
 .../param-cli/ligand-setup-from-smiles.json   |   43 +
 .../param-cli/ligand-setup-with-epik.json     |   40 +
 .../cli-tests/param-cli/ligand-setup.json     |   34 +
 .../prep-cli/prepare_calibration.json         |   61 +
 .../prepare_calibration_implicit.json         |   51 +
 .../prep-cli/prepare_importance_sampling.json |   71 +
 .../prep-cli/prepare_simulation.json          |   65 +
 ...repare_systematic_importance_sampling.json |   69 +
 .../cli-tests/run-cli/run_calibration-v1.json |   41 +
 .../cli-tests/run-cli/run_equilibrium-v1.json |   38 +
 protons/tests/test_scripts.py                 |   81 +
 14 files changed, 6777 insertions(+)
 create mode 100644 protons/tests/cli-tests/param-cli/1D-epik-out.mae
 create mode 100644 protons/tests/cli-tests/param-cli/1D-input.mae
 create mode 100644 protons/tests/cli-tests/param-cli/1D-source.pdb
 create mode 100644 protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json
 create mode 100644 protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json
 create mode 100644 protons/tests/cli-tests/param-cli/ligand-setup.json
 create mode 100644 protons/tests/cli-tests/prep-cli/prepare_calibration.json
 create mode 100644 protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.json
 create mode 100644 protons/tests/cli-tests/prep-cli/prepare_importance_sampling.json
 create mode 100644 protons/tests/cli-tests/prep-cli/prepare_simulation.json
 create mode 100644 protons/tests/cli-tests/prep-cli/prepare_systematic_importance_sampling.json
 create mode 100644 protons/tests/cli-tests/run-cli/run_calibration-v1.json
 create mode 100644 protons/tests/cli-tests/run-cli/run_equilibrium-v1.json
 create mode 100644 protons/tests/test_scripts.py

diff --git a/protons/tests/cli-tests/param-cli/1D-epik-out.mae b/protons/tests/cli-tests/param-cli/1D-epik-out.mae
new file mode 100644
index 0000000..8b5a49f
--- /dev/null
+++ b/protons/tests/cli-tests/param-cli/1D-epik-out.mae
@@ -0,0 +1,2424 @@
+{ 
+ s_m_m2io_version
+ :::
+ 2.0.0 
+} 
+
+f_m_ct { 
+ s_m_title
+ i_m_stars
+ s_m_entry_id
+ s_m_entry_name
+ s_pdb_PDB_TITLE
+ s_pdb_PDB_ID
+ r_pdb_PDB_CRYST1_a
+ r_pdb_PDB_CRYST1_b
+ r_pdb_PDB_CRYST1_c
+ r_pdb_PDB_CRYST1_alpha
+ r_pdb_PDB_CRYST1_beta
+ r_pdb_PDB_CRYST1_gamma
+ s_pdb_PDB_CRYST1_Space_Group
+ i_pdb_PDB_CRYST1_z
+ s_pdb_PDB_CLASSIFICATION
+ s_pdb_PDB_DEPOSITION_DATE
+ s_pdb_PDB_format_version
+ r_pdb_PDB_R
+ r_pdb_PDB_RESOLUTION
+ s_pdb_PDB_EXPDTA
+ r_pdb_PDB_EXPDTA_TEMPERATURE
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Chains
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1
+ s_ppw_entry_id_backup
+ b_ppw_prepared
+ s_ppw_prepared_with_version
+ b_ppw_assigned_bond_orders
+ b_ppw_added_hydrogens
+ b_ppw_treated_metals
+ b_ppw_created_disulfur
+ i_psp_model_num
+ r_psp_Prime_Coulomb
+ r_psp_Prime_Covalent
+ r_psp_Prime_vdW
+ r_psp_Prime_Solv_GB
+ r_psp_Prime_Lipo
+ r_psp_Prime_Energy
+ s_psp_Prime_Energy_Force_Field
+ s_psp_Prime_Energy_Solvent_Model
+ r_psp_Prime_Hbond
+ r_psp_Prime_Packing
+ r_psp_Prime_SelfCont
+ b_ppw_deleted_far_waters
+ r_epik_Ionization_Penalty
+ r_epik_Ionization_Penalty_Charging
+ r_epik_Ionization_Penalty_Neutral
+ r_epik_State_Penalty
+ r_epik_Charging_Adjusted_Penalty
+ i_epik_Tot_Q
+ i_epik_Tot_abs_Q
+ s_epik_Chemistry_Notes
+ i_m_ct_format
+ :::
+ 1D 
+  0
+  3 
+  Structure 
+  "BOVINE TRYPSIN-INHIBITOR COMPLEX" 
+  1K1L 
+  63.277
+  68.832
+  63.715
+  90
+  90
+  90
+  "P 21 21 21" 
+  4
+  HYDROLASE 
+  25-SEP-01 
+  3.15 
+  0.166999995708466
+  2.5
+  "X-RAY DIFFRACTION" 
+  287
+  A 
+  "1.000000 0.000000 0.000000   0.000000;0.000000 1.000000 0.000000   0.000000;0.000000 0.000000 1.000000   0.000000" 
+  1 
+  1
+  2017-2 
+  1
+  1
+  1
+  1
+  0
+  -6995.33574555458
+  3040.53625820119
+  215.071959013691
+  -889.220839354606
+  -493.852966165823
+  -5336.23182429585
+  OPLS3 
+  VSGB2.1 
+  -156.14618951528
+  -24.7479962593238
+  -32.5363046611152
+  1
+    0.1531 
+    0.1424 
+    0.0107 
+    0.1240 
+  0.266474715927628
+  2
+  2
+  "This compound has an imine and may undergo hydrolysis." 
+  2
+ m_depend[6] { 
+  # First column is dependency index #
+  i_m_depend_dependency
+  s_m_depend_property
+  :::
+  1 10 r_epik_Ionization_Penalty 
+  2 10 r_epik_Ionization_Penalty_Charging 
+  3 10 r_epik_Ionization_Penalty_Neutral 
+  4 10 r_epik_State_Penalty 
+  5 10 r_epik_Charging_Adjusted_Penalty 
+  6 10 i_epik_Tot_Q 
+  :::
+ } 
+ m_atom[62] { 
+  # First column is atom index #
+  i_m_mmod_type
+  r_m_x_coord
+  r_m_y_coord
+  r_m_z_coord
+  i_m_residue_number
+  s_m_chain_name
+  i_m_color
+  r_m_charge1
+  r_m_charge2
+  s_m_pdb_residue_name
+  s_m_pdb_atom_name
+  i_m_atomic_number
+  i_m_formal_charge
+  i_m_representation
+  s_m_color_rgb
+  s_m_label_format
+  i_m_label_color
+  s_m_label_user_text
+  r_m_pdb_occupancy
+  r_m_pdb_tfactor
+  r_psp_Prime_Coulomb
+  r_psp_Prime_Covalent
+  r_psp_Prime_Energy
+  r_psp_Prime_Hbond
+  r_psp_Prime_Lipo
+  r_psp_Prime_Packing
+  r_psp_Prime_SelfCont
+  r_psp_Prime_Solv_GB
+  r_psp_Prime_Solv_SA
+  r_psp_Prime_vdW
+  r_psp_atom_born_radius
+  r_psp_atom_partial_charge
+  r_psp_atom_sgb_radius
+  r_psp_atom_vdw_radius
+  r_psp_ffld_partial_charge
+  r_psp_solvent_exposed_surface_area
+  i_m_pdb_convert_problem
+  i_pdb_PDB_serial
+  i_ppw_het
+  s_ppw_CCD_assignment_status
+  r_epik_H2O_pKa
+  r_epik_H2O_pKa_uncertainty
+  :::
+  1 2 -3.245000 5.748000 20.208000 999 A 104 -0.09469 -0.09469 "FD3 " " C65" 6 0 3 E6E6E6  ""  104 ""  1 26.32 3.008 0.16 5.075 0 -0.814 0 0 1.125 0 1.597 8.97 -0.095 2.002 1.775 -0.0946856827446485 0 4 1637 3 "CCD match"  <> <>
+  2 2 -3.813000 7.028000 20.103000 999 A 104 -0.06306 -0.06306 "FD3 " " C66" 6 0 3 E6E6E6  ""  104 ""  1 26.72 2.428 0.345 4.558 0 -0.775 0 0 1.401 0 1.16 9.022 -0.063 2.002 1.775 -0.0630581703802374 0 4 1638 3 "CCD match"  <> <>
+  3 2 -1.896000 5.564000 19.825000 999 A 104 -0.09931 -0.09931 "FD3 " " C64" 6 0 3 E6E6E6  ""  104 ""  1 21.45 1.304 0.416 3.094 0 -0.83 0 0 1.936 0 0.269 8.636 -0.099 2.002 1.775 -0.0993076598338051 0 4 1639 3 "CCD match"  <> <>
+  4 2 -1.128000 6.645000 19.371000 999 A 104 -0.13289 -0.13289 "FD3 " " C63" 6 0 3 E6E6E6  ""  104 ""  1 18.1 3.77 0.314 5.03 0 -0.975 0 0 2.245 0 -0.323 8.209 -0.133 2.002 1.775 -0.132886106618822 0 4 1640 3 "CCD match"  <> <>
+  5 2 -1.707000 7.924000 19.276000 999 A 104 -0.10332 -0.10332 "FD3 " " C62" 6 0 3 E6E6E6  ""  104 ""  1 23.74 4.213 0.425 6.52 0 -0.939 0 0 2.261 0 0.561 9.749 -0.103 2.002 1.775 -0.103324750187213 0 4 1641 3 "CCD match"  <> <>
+  6 2 -3.056000 8.117000 19.640000 999 A 104 -0.02860 -0.02860 "FD3 " " C61" 6 0 3 E6E6E6  ""  104 ""  1 24.91 -0.677 1.174 1.402 0 -0.778 0 0 1.849 0 -0.166 10.327 -0.029 2.002 1.775 -0.0285955396073635 0 4 1642 3 "CCD match"  <> <>
+  7 2 -3.694000 9.474000 19.544000 999 A 104 0.51287 0.51287 "FD3 " " C25" 6 0 3 E6E6E6  ""  104 ""  1 25.48 -11.224 3.923 -26.983 0 0 0 0 -18.324 0 -1.358 9.463 0.513 2.002 1.875 0.51286747928514 0 4 1643 3 "CCD match"  <> <>
+  8 25 -2.981000 10.491000 19.139000 999 A 38 -0.84549 -0.84549 "FD3 " " N43" 7 0 3 2E2EFF  ""  38 ""  1 25.26 10.57 2.481 34.374 -1.057 0 0 0 20.404 0 1.976 9.44 -0.845 1.865 1.625 -0.845487698703403 0 4 1644 3 "CCD match"  <> <>
+  9 31 -4.956000 9.614000 19.886000 999 A 43 -0.76250 -0.76250 "FD3 " " N54" 7 1 3 5757FF  ""  2 ""  1 26.12 -2.541 2.151 16.758 -0.329 0 0 0 15.525 0 1.952 7.242 -0.762 1.854 1.64 -0.76249576438133 0 4 1645 3 "CCD match"  <> <>
+  10 3 -4.090000 4.560000 20.713000 999 A 104 -0.11606 -0.11606 "FD3 " " C34" 6 0 3 E6E6E6  ""  104 ""  1 28.9 1.709 0.308 1.866 0 -0.838 0 0 1.376 0 -0.687 6.987 -0.116 1.975 1.75 -0.116055770395842 0 4 1646 3 "CCD match"  <> <>
+  11 3 -4.052000 4.382000 22.242000 999 A 104 0.07132 0.07132 "FD3 " " C31" 6 0 3 E6E6E6  ""  104 ""  1 30.06 -0.908 1.653 3.555 0 -0.815 0 0 3.557 0 0.069 6.848 0.071 1.975 1.75 0.0713234085163425 0 4 1647 3 "CCD match"  <> <>
+  12 2 -2.733000 4.759000 22.885000 999 A 104 0.49444 0.49444 "FD3 " " C35" 6 0 3 E6E6E6  ""  104 ""  1 28.62 3.736 2.09 -3.027 0 0 0 0 -10.415 0 1.562 8.245 0.494 2.112 1.875 0.494444999814456 0 4 1648 3 "CCD match"  <> <>
+  13 15 -2.706000 5.896000 23.353000 999 A 70 -0.51886 -0.51886 "FD3 " " O36" 8 0 3 FF2E2E  ""  70 ""  1 26.96 2.441 0.506 14.464 -0.193 0 0 0 9.279 0 2.43 8.291 -0.519 1.678 1.48 -0.518861670423434 0 4 1649 3 "CCD match"  <> <>
+  14 25 -1.653000 3.922000 22.912000 999 A 43 -0.33861 -0.33861 "FD3 " " N81" 7 0 3 5757FF  "%XF"  2 ""  1 32.12 11.856 1.97 17.812 0 0 0 0 3.776 0 0.21 7.759 -0.339 1.92 1.625 -0.33860874597637 0 4 1650 3 "CCD match"  <> <>
+  15 3 -1.595000 2.734000 22.030000 999 A 104 0.03145 0.03145 "FD3 " " C71" 6 0 3 E6E6E6  ""  104 ""  1 35.07 -0.502 1.655 1.45 0 -0.802 0 0 0.604 0 0.496 6.534 0.031 1.975 1.75 0.0314522363647764 0 4 1651 3 "CCD match"  <> <>
+  16 3 -1.119000 1.567000 22.931000 999 A 104 0.02426 0.02426 "FD3 " " C72" 6 0 3 E6E6E6  ""  104 ""  1 33.94 -0.272 1.787 3.238 0 -0.629 0 0 2.774 0 -0.422 4.729 0.024 1.975 1.75 0.0242634797589294 1.746 4 1652 3 "CCD match"  <> <>
+  17 3 0.130000 3.304000 24.376000 999 A 104 0.02426 0.02426 "FD3 " " C74" 6 0 3 E6E6E6  ""  104 ""  1 34.76 -0.421 2.295 2.679 0 -1.104 0 0 2.042 0 -0.134 6.644 0.024 1.975 1.75 0.0242634797589294 0 4 1653 3 "CCD match"  <> <>
+  18 3 -0.372000 4.427000 23.437000 999 A 104 0.03145 0.03145 "FD3 " " C75" 6 0 3 E6E6E6  ""  104 ""  1 34.58 -0.861 1.031 -0.732 0 -1.276 0 0 0.317 0 0.057 7.891 0.031 1.975 1.75 0.0314522363647764 0 4 1654 3 "CCD match"  <> <>
+  19 32 -0.025000 1.937000 23.806000 999 A 43 -0.74494 -0.74494 "FD3 " " N40" 7 1 3 5757FF  ""  2 ""  1 35.13 22.293 1.603 23.458 -0.059 0 0 0 -0.705 0 0.326 5.19 -0.745 2.112 1.65 -0.744939171009587 9.118 4 1655 3 "CCD match"  <> <>
+  20 25 -5.156000 5.101000 22.893000 999 A 38 -0.53686 -0.53686 "FD3 " " N29" 7 0 3 2E2EFF  ""  38 ""  1 26.62 15.289 1.446 21.344 -0.216 0 0 0 2.94 0 1.885 6.139 -0.537 1.92 1.625 -0.536858131793841 0 4 1656 3 "CCD match"  <> <>
+  21 113 -6.016000 4.356000 24.182000 999 A 143 0.91986 0.91986 "FD3 " " S12" 16 0 3 FFFF6B  ""  143 ""  1 22.46 -8.123 2.223 -6.743 0 0 -0.001 0 0.428 0 -1.269 4.599 0.92 2.002 1.775 0.919860414974475 0.633 4 1657 3 "CCD match"  <> <>
+  22 15 -7.070000 5.238000 24.608000 999 A 70 -0.48183 -0.48183 "FD3 " " O32" 8 0 3 FF2E2E  ""  70 ""  1 24.32 -0.593 0.585 -3.275 -0.268 0 0 0 -2.639 0 -0.359 3.608 -0.482 1.678 1.48 -0.481833831744906 14.28 4 1658 3 "CCD match"  <> <>
+  23 15 -6.266000 2.988000 23.875000 999 A 70 -0.48183 -0.48183 "FD3 " " O33" 8 0 3 FF2E2E  ""  70 ""  1 22.22 -0.381 1.172 -3.114 -0.009 0 0 0 -3.934 0 0.039 2.941 -0.482 1.678 1.48 -0.481833831744906 28.663 4 1659 3 "CCD match"  <> <>
+  24 2 -4.759000 4.410000 25.360000 999 A 104 -0.20333 -0.20333 "FD3 " " C2 " 6 0 3 E6E6E6  ""  104 ""  1 23.8 -2.491 0.483 2.184 0 0 -0.001 0 3.043 0 1.151 5.239 -0.203 2.002 1.775 -0.2033280302103 2.66 4 1660 3 "CCD match"  <> <>
+  25 2 -4.471000 5.648000 25.958000 999 A 104 -0.05117 -0.05117 "FD3 " " C3 " 6 0 3 E6E6E6  ""  104 ""  1 28.52 1.846 0.686 3.426 0 -0.975 -0.001 0 0.69 0 1.181 5.746 -0.051 2.002 1.775 -0.0511719354283682 5.574 4 1661 3 "CCD match"  <> <>
+  26 2 -3.443000 5.755000 26.929000 999 A 104 -0.12586 -0.12586 "FD3 " " C4 " 6 0 3 E6E6E6  ""  104 ""  1 27.44 1.087 0.678 2.347 0 -0.913 -0.009 0 1.287 0 0.218 5.15 -0.126 2.002 1.775 -0.125864438658077 7.221 4 1662 3 "CCD match"  <> <>
+  27 2 -3.019000 3.330000 26.677000 999 A 104 -0.05844 -0.05844 "FD3 " " C9 " 6 0 3 E6E6E6  ""  104 ""  1 25.16 -0.285 1.053 2.917 0 0 -0.009 0 0.45 0 1.709 4.857 -0.058 2.002 1.775 -0.0584405654156218 2.914 4 1663 3 "CCD match"  <> <>
+  28 2 -2.710000 4.586000 27.297000 999 A 104 0.00108 0.00108 "FD3 " " C10" 6 0 3 E6E6E6  ""  104 ""  1 25.37 -0.004 1.016 1.895 0 0 -0.009 0 -0.648 0 1.54 5.038 0.001 2.002 1.775 0.00107941880512791 2.66 4 1664 3 "CCD match"  <> <>
+  29 2 -4.054000 3.259000 25.707000 999 A 104 -0.00755 -0.00755 "FD3 " " C1 " 6 0 3 E6E6E6  ""  104 ""  1 22.18 0.117 0.627 1.854 0 -0.518 -0.009 0 0.679 0 0.958 4.501 -0.008 2.002 1.775 -0.00755250641490699 6.207 4 1665 3 "CCD match"  <> <>
+  30 2 -1.668000 4.628000 28.275000 999 A 104 -0.12788 -0.12788 "FD3 " " C5 " 6 0 3 E6E6E6  ""  104 ""  1 28.06 0.409 1.062 2.475 0 -0.739 -0.009 0 1.328 0 0.424 4.446 -0.128 2.002 1.775 -0.127880511411442 6.841 4 1666 3 "CCD match"  <> <>
+  31 2 -0.945000 3.441000 28.625000 999 A 104 -0.10434 -0.10434 "FD3 " " C6 " 6 0 3 E6E6E6  ""  104 ""  1 27.75 0.79 1.068 2.609 0 -0.648 -0.008 0 1.09 0 0.316 4.331 -0.104 2.002 1.775 -0.104336913292491 4.687 4 1667 3 "CCD match"  <> <>
+  32 2 -1.266000 2.211000 28.000000 999 A 104 -0.12864 -0.12864 "FD3 " " C7 " 6 0 3 E6E6E6  ""  104 ""  1 27.37 0.191 0.598 2.039 0 -0.495 -0.008 0 1.418 0 0.335 4.067 -0.129 2.002 1.775 -0.128644296357157 8.234 4 1668 3 "CCD match"  <> <>
+  33 2 -2.291000 2.150000 27.033000 999 A 104 -0.10308 -0.10308 "FD3 " " C8 " 6 0 3 E6E6E6  ""  104 ""  1 25.67 0.535 0.72 2.515 0 -0.435 -0.009 0 1.047 0 0.656 4.169 -0.103 2.002 1.775 -0.103081513615067 7.347 4 1669 3 "CCD match"  <> <>
+  34 41 -4.844965 7.185226 20.379999 999 A 21 0.15100 0.15100 "FD3 " " H66" 1 0 3 FFFFFF  ""  21 ""  <> <> -7.344 0.004 -8.239 0 0 0 0 -2.139 0 1.24 6.86 0.151 1.381 1.21 0.151002914743072 0 <> <> <> <> <> <>
+  35 41 -1.447812 4.582973 19.880804 999 A 21 0.13140 0.13140 "FD3 " " H64" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.085 0.004 -3.684 0 0 0 0 -1.061 0 -0.542 6.438 0.131 1.381 1.21 0.131402675568117 0 <> <> <> <> <> <>
+  36 41 -0.094629 6.495146 19.095161 999 A 21 0.13614 0.13614 "FD3 " " H63" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.38 0.001 -4.774 0 0 0 0 -0.913 0 -0.482 5.597 0.136 1.381 1.21 0.136142636677681 0 <> <> <> <> <> <>
+  37 41 -1.118437 8.758425 18.924248 999 A 21 0.12838 0.12838 "FD3 " " H62" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.856 0 -5.833 0 0 0 0 -2.902 0 -0.075 8.889 0.128 1.381 1.21 0.12837820293102 0 <> <> <> <> <> <>
+  38 43 -1.927122 10.347005 18.858633 999 A 21 0.35081 0.35081 "FD3 " "H431" 1 0 3 FFFFFF  ""  21 ""  <> <> -18.973 0.278 -23.936 0 0 0 0 -5.222 0 -0.019 6.938 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <>  10.508    2.220 
+  39 43 -3.434527 11.491318 19.078353 999 A 21 0.35081 0.35081 "FD3 " "H432" 1 0 3 FFFFFF  ""  21 ""  <> <> -17.767 0.1 -25.36 0 0 0 0 -7.669 0 -0.024 9.791 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <>  10.508    2.220 
+  40 44 -5.534373 8.741404 20.223730 999 A 21 0.32878 0.32878 "FD3 " "HN54" 1 0 3 FFFFFF  ""  21 ""  <> <> -13.897 0.175 -15.747 0 0 0 0 -2.005 0 -0.02 4.633 0.329 0.996 0.25 0.328778442974961 0 <> <> <> <>  10.508    2.220 
+  41 41 -5.141293 4.709574 20.425929 999 A 21 0.07802 0.07802 "FD3 " "H341" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.892 0.057 3.872 0 0 0 0 -0.492 0 5.199 6.072 0.078 1.425 1.25 0.0780220473557997 0 <> <> <> <> <> <>
+  42 41 -3.716581 3.627552 20.264560 999 A 21 0.07802 0.07802 "FD3 " "H342" 1 0 3 FFFFFF  ""  21 ""  <> <> -1.187 0.031 -1.634 0 0 0 0 -0.303 0 -0.175 4.826 0.078 1.425 1.25 0.0780220473557997 1.677 <> <> <> <> <> <>
+  43 41 -4.200907 3.310207 22.439701 999 A 21 0.13133 0.13133 "FD3 " " H31" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.485 -0.016 -2.294 0 0 0 0 -0.429 0 0.636 4.416 0.131 1.425 1.25 0.131326063321341 0.353 <> <> <> <> <> <>
+  44 41 -2.594142 2.536908 21.614223 999 A 21 0.08900 0.08900 "FD3 " "H711" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.374 0.409 -2.007 0 0 0 0 -0.65 0 0.608 6.445 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  45 41 -0.886700 2.920781 21.209376 999 A 21 0.08900 0.08900 "FD3 " "H712" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.575 0.317 0.415 0 0 0 0 -0.275 0 0.948 4.908 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  46 41 -1.952840 1.228532 23.563575 999 A 21 0.06872 0.06872 "FD3 " "H721" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.334 0.147 0.258 0 0 0 0 -0.024 0 -0.2 3.185 0.069 1.425 1.25 0.0687173971124257 11.737 <> <> <> <> <> <>
+  47 41 -0.775307 0.733660 22.300587 999 A 21 0.06872 0.06872 "FD3 " "H722" 1 0 3 FFFFFF  ""  21 ""  <> <> 1.099 0.147 0.788 0 0 0 0 -0.24 0 -0.218 3.122 0.069 1.425 1.25 0.0687173971124257 8.736 <> <> <> <> <> <>
+  48 41 1.199350 3.452835 24.586566 999 A 21 0.06872 0.06872 "FD3 " "H741" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.453 0.154 -0.388 0 0 0 0 -0.97 0 -0.025 5.798 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  49 41 -0.436770 3.333237 25.318293 999 A 21 0.06872 0.06872 "FD3 " "H742" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.003 0.141 -0.535 0 0 0 0 -0.726 0 0.053 5.118 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  50 41 0.321771 4.604991 22.602134 999 A 21 0.08900 0.08900 "FD3 " "H751" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.554 0.368 -1.349 0 0 0 0 -1.371 0 2.209 7.606 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  51 41 -0.543447 5.369039 23.978450 999 A 21 0.08900 0.08900 "FD3 " "H752" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.32 0.456 -3.848 0 0 0 0 -0.845 0 -0.14 6.539 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  52 44 -0.047373 1.307052 24.707479 999 A 21 0.38057 0.38057 "FD3 " "HN40" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.085 0.032 -1.773 0 0 0 0 1.286 0 -0.006 3.417 0.381 0.996 0.25 0.380568594381016 0 <> <> <> <>   8.370    0.670 
+  53 43 -5.324833 6.165399 22.672659 999 A 21 0.28657 0.28657 "FD3 " "HN29" 1 0 3 FFFFFF  ""  21 ""  <> <> -12.883 0.482 -12.796 0 0 0 0 -0.377 0 -0.019 5.068 0.287 0.996 0.25 0.286568221656303 0 <> <> <> <>   9.541    2.220 
+  54 41 -5.033998 6.526423 25.679062 999 A 21 0.15787 0.15787 "FD3 " " H3 " 1 0 3 FFFFFF  ""  21 ""  <> <> -3.857 0.001 -3.398 0 0 0 0 -1.748 0 2.206 5.364 0.158 1.381 1.21 0.157869897944689 0 <> <> <> <> <> <>
+  55 41 -3.223333 6.711571 27.379686 999 A 21 0.14138 0.14138 "FD3 " " H4 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.935 0.018 -2.253 0 0 0 0 -0.481 0 0.145 3.997 0.141 1.381 1.21 0.141378492131111 1.027 <> <> <> <> <> <>
+  56 41 -4.295225 2.316211 25.238642 999 A 21 0.13890 0.13890 "FD3 " " H1 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.279 0.008 -1.458 0 0 0 0 -0.126 0 -0.061 3.001 0.139 1.381 1.21 0.13890143720908 6.163 <> <> <> <> <> <>
+  57 41 -1.418512 5.560933 28.758520 999 A 21 0.13849 0.13849 "FD3 " " H5 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.142 0.008 -1.497 0 0 0 0 -0.102 0 -0.261 3.01 0.138 1.381 1.21 0.138494261414827 6.078 <> <> <> <> <> <>
+  58 41 -0.158052 3.486000 29.363301 999 A 21 0.13616 0.13616 "FD3 " " H6 " 1 0 3 FFFFFF  ""  21 ""  <> <> 0.043 0 -1.602 0 0 0 0 -1.27 0 -0.375 3.395 0.136 1.381 1.21 0.136156744857567 0 <> <> <> <> <> <>
+  59 41 -0.724949 1.314138 28.263255 999 A 21 0.13664 0.13664 "FD3 " " H7 " 1 0 3 FFFFFF  ""  21 ""  <> <> 1.592 0 -0.369 0 0 0 0 -1.703 0 -0.258 2.952 0.137 1.381 1.21 0.136635189515065 18.576 <> <> <> <> <> <>
+  60 41 -2.525671 1.207601 26.560545 999 A 21 0.13601 0.13601 "FD3 " " H8 " 1 0 3 FFFFFF  ""  21 ""  <> <> -0.142 0.007 -0.882 0 0 0 0 -0.579 0 -0.167 2.9 0.136 1.381 1.21 0.136005796766166 13.953 <> <> <> <> <> <>
+  61 44 -5.433298 10.603707 19.834355 999 A 21 0.00000 0.00000 "FD3 " "HN54" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>  10.508    2.220 
+  62 44 0.930282 1.791236 23.280464 999 A 21 0.00000 0.00000 "FD3 " "HN40" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>   8.370    0.670 
+  :::
+ } 
+ m_bond[65] { 
+  # First column is bond index #
+  i_m_from
+  i_m_to
+  i_m_order
+  i_m_from_rep
+  i_m_to_rep
+  :::
+  1 1 2 2 3 3
+  2 1 3 1 3 3
+  3 1 10 1 3 3
+  4 2 6 1 3 3
+  5 2 34 1 3 3
+  6 3 4 2 3 3
+  7 3 35 1 3 3
+  8 4 5 1 3 3
+  9 4 36 1 3 3
+  10 5 6 2 3 3
+  11 5 37 1 3 3
+  12 6 7 1 3 3
+  13 7 8 1 3 3
+  14 7 9 2 3 3
+  15 8 38 1 3 3
+  16 8 39 1 3 3
+  17 9 40 1 3 3
+  18 9 61 1 3 3
+  19 10 11 1 3 3
+  20 10 41 1 3 3
+  21 10 42 1 3 3
+  22 11 12 1 3 3
+  23 11 20 1 3 3
+  24 11 43 1 3 3
+  25 12 13 2 3 3
+  26 12 14 1 3 3
+  27 14 15 1 3 3
+  28 14 18 1 3 3
+  29 15 16 1 3 3
+  30 15 44 1 3 3
+  31 15 45 1 3 3
+  32 16 19 1 3 3
+  33 16 46 1 3 3
+  34 16 47 1 3 3
+  35 17 18 1 3 3
+  36 17 19 1 3 3
+  37 17 48 1 3 3
+  38 17 49 1 3 3
+  39 18 50 1 3 3
+  40 18 51 1 3 3
+  41 19 52 1 3 3
+  42 19 62 1 3 3
+  43 20 21 1 3 3
+  44 20 53 1 3 3
+  45 21 22 2 3 3
+  46 21 23 2 3 3
+  47 21 24 1 3 3
+  48 24 25 2 3 3
+  49 24 29 1 3 3
+  50 25 26 1 3 3
+  51 25 54 1 3 3
+  52 26 28 2 3 3
+  53 26 55 1 3 3
+  54 27 28 1 3 3
+  55 27 29 2 3 3
+  56 27 33 1 3 3
+  57 28 30 1 3 3
+  58 29 56 1 3 3
+  59 30 31 2 3 3
+  60 30 57 1 3 3
+  61 31 32 1 3 3
+  62 31 58 1 3 3
+  63 32 33 2 3 3
+  64 32 59 1 3 3
+  65 33 60 1 3 3
+  :::
+ } 
+} 
+
+f_m_ct { 
+ s_m_title
+ i_m_stars
+ s_m_entry_id
+ s_m_entry_name
+ s_pdb_PDB_TITLE
+ s_pdb_PDB_ID
+ r_pdb_PDB_CRYST1_a
+ r_pdb_PDB_CRYST1_b
+ r_pdb_PDB_CRYST1_c
+ r_pdb_PDB_CRYST1_alpha
+ r_pdb_PDB_CRYST1_beta
+ r_pdb_PDB_CRYST1_gamma
+ s_pdb_PDB_CRYST1_Space_Group
+ i_pdb_PDB_CRYST1_z
+ s_pdb_PDB_CLASSIFICATION
+ s_pdb_PDB_DEPOSITION_DATE
+ s_pdb_PDB_format_version
+ r_pdb_PDB_R
+ r_pdb_PDB_RESOLUTION
+ s_pdb_PDB_EXPDTA
+ r_pdb_PDB_EXPDTA_TEMPERATURE
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Chains
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1
+ s_ppw_entry_id_backup
+ b_ppw_prepared
+ s_ppw_prepared_with_version
+ b_ppw_assigned_bond_orders
+ b_ppw_added_hydrogens
+ b_ppw_treated_metals
+ b_ppw_created_disulfur
+ i_psp_model_num
+ r_psp_Prime_Coulomb
+ r_psp_Prime_Covalent
+ r_psp_Prime_vdW
+ r_psp_Prime_Solv_GB
+ r_psp_Prime_Lipo
+ r_psp_Prime_Energy
+ s_psp_Prime_Energy_Force_Field
+ s_psp_Prime_Energy_Solvent_Model
+ r_psp_Prime_Hbond
+ r_psp_Prime_Packing
+ r_psp_Prime_SelfCont
+ b_ppw_deleted_far_waters
+ r_epik_Ionization_Penalty
+ r_epik_Ionization_Penalty_Charging
+ r_epik_Ionization_Penalty_Neutral
+ r_epik_State_Penalty
+ r_epik_Charging_Adjusted_Penalty
+ i_epik_Tot_Q
+ i_epik_Tot_abs_Q
+ s_epik_Chemistry_Notes
+ i_m_ct_format
+ :::
+ 1D 
+  0
+  3 
+  Structure 
+  "BOVINE TRYPSIN-INHIBITOR COMPLEX" 
+  1K1L 
+  63.277
+  68.832
+  63.715
+  90
+  90
+  90
+  "P 21 21 21" 
+  4
+  HYDROLASE 
+  25-SEP-01 
+  3.15 
+  0.166999995708466
+  2.5
+  "X-RAY DIFFRACTION" 
+  287
+  A 
+  "1.000000 0.000000 0.000000   0.000000;0.000000 1.000000 0.000000   0.000000;0.000000 0.000000 1.000000   0.000000" 
+  1 
+  1
+  2017-2 
+  1
+  1
+  1
+  1
+  0
+  -6995.33574555458
+  3040.53625820119
+  215.071959013691
+  -889.220839354606
+  -493.852966165823
+  -5336.23182429585
+  OPLS3 
+  VSGB2.1 
+  -156.14618951528
+  -24.7479962593238
+  -32.5363046611152
+  1
+    0.9276 
+    0.0012 
+    0.9265 
+    1.0438 
+  1.04494606033418
+  1
+  1
+  "This compound has an imine and may undergo hydrolysis." 
+  2
+ m_depend[6] { 
+  # First column is dependency index #
+  i_m_depend_dependency
+  s_m_depend_property
+  :::
+  1 10 r_epik_Ionization_Penalty 
+  2 10 r_epik_Ionization_Penalty_Charging 
+  3 10 r_epik_Ionization_Penalty_Neutral 
+  4 10 r_epik_State_Penalty 
+  5 10 r_epik_Charging_Adjusted_Penalty 
+  6 10 i_epik_Tot_Q 
+  :::
+ } 
+ m_atom[61] { 
+  # First column is atom index #
+  i_m_mmod_type
+  r_m_x_coord
+  r_m_y_coord
+  r_m_z_coord
+  i_m_residue_number
+  s_m_chain_name
+  i_m_color
+  r_m_charge1
+  r_m_charge2
+  s_m_pdb_residue_name
+  s_m_pdb_atom_name
+  i_m_atomic_number
+  i_m_formal_charge
+  i_m_representation
+  s_m_color_rgb
+  s_m_label_format
+  i_m_label_color
+  s_m_label_user_text
+  r_m_pdb_occupancy
+  r_m_pdb_tfactor
+  r_psp_Prime_Coulomb
+  r_psp_Prime_Covalent
+  r_psp_Prime_Energy
+  r_psp_Prime_Hbond
+  r_psp_Prime_Lipo
+  r_psp_Prime_Packing
+  r_psp_Prime_SelfCont
+  r_psp_Prime_Solv_GB
+  r_psp_Prime_Solv_SA
+  r_psp_Prime_vdW
+  r_psp_atom_born_radius
+  r_psp_atom_partial_charge
+  r_psp_atom_sgb_radius
+  r_psp_atom_vdw_radius
+  r_psp_ffld_partial_charge
+  r_psp_solvent_exposed_surface_area
+  i_m_pdb_convert_problem
+  i_pdb_PDB_serial
+  i_ppw_het
+  s_ppw_CCD_assignment_status
+  r_epik_H2O_pKa
+  r_epik_H2O_pKa_uncertainty
+  :::
+  1 2 -3.245000 5.748000 20.208000 999 A 104 -0.09469 -0.09469 "FD3 " " C65" 6 0 3 E6E6E6  ""  104 ""  1 26.32 3.008 0.16 5.075 0 -0.814 0 0 1.125 0 1.597 8.97 -0.095 2.002 1.775 -0.0946856827446485 0 4 1637 3 "CCD match"  <> <>
+  2 2 -3.813000 7.028000 20.103000 999 A 104 -0.06306 -0.06306 "FD3 " " C66" 6 0 3 E6E6E6  ""  104 ""  1 26.72 2.428 0.345 4.558 0 -0.775 0 0 1.401 0 1.16 9.022 -0.063 2.002 1.775 -0.0630581703802374 0 4 1638 3 "CCD match"  <> <>
+  3 2 -1.896000 5.564000 19.825000 999 A 104 -0.09931 -0.09931 "FD3 " " C64" 6 0 3 E6E6E6  ""  104 ""  1 21.45 1.304 0.416 3.094 0 -0.83 0 0 1.936 0 0.269 8.636 -0.099 2.002 1.775 -0.0993076598338051 0 4 1639 3 "CCD match"  <> <>
+  4 2 -1.128000 6.645000 19.371000 999 A 104 -0.13289 -0.13289 "FD3 " " C63" 6 0 3 E6E6E6  ""  104 ""  1 18.1 3.77 0.314 5.03 0 -0.975 0 0 2.245 0 -0.323 8.209 -0.133 2.002 1.775 -0.132886106618822 0 4 1640 3 "CCD match"  <> <>
+  5 2 -1.707000 7.924000 19.276000 999 A 104 -0.10332 -0.10332 "FD3 " " C62" 6 0 3 E6E6E6  ""  104 ""  1 23.74 4.213 0.425 6.52 0 -0.939 0 0 2.261 0 0.561 9.749 -0.103 2.002 1.775 -0.103324750187213 0 4 1641 3 "CCD match"  <> <>
+  6 2 -3.056000 8.117000 19.640000 999 A 104 -0.02860 -0.02860 "FD3 " " C61" 6 0 3 E6E6E6  ""  104 ""  1 24.91 -0.677 1.174 1.402 0 -0.778 0 0 1.849 0 -0.166 10.327 -0.029 2.002 1.775 -0.0285955396073635 0 4 1642 3 "CCD match"  <> <>
+  7 2 -3.694000 9.474000 19.544000 999 A 104 0.51287 0.51287 "FD3 " " C25" 6 0 3 E6E6E6  ""  104 ""  1 25.48 -11.224 3.923 -26.983 0 0 0 0 -18.324 0 -1.358 9.463 0.513 2.002 1.875 0.51286747928514 0 4 1643 3 "CCD match"  <> <>
+  8 25 -2.981000 10.491000 19.139000 999 A 38 -0.84549 -0.84549 "FD3 " " N43" 7 0 3 2E2EFF  ""  38 ""  1 25.26 10.57 2.481 34.374 -1.057 0 0 0 20.404 0 1.976 9.44 -0.845 1.865 1.625 -0.845487698703403 0 4 1644 3 "CCD match"  <> <>
+  9 31 -4.956000 9.614000 19.886000 999 A 43 -0.76250 -0.76250 "FD3 " " N54" 7 1 3 5757FF  ""  2 ""  1 26.12 -2.541 2.151 16.758 -0.329 0 0 0 15.525 0 1.952 7.242 -0.762 1.854 1.64 -0.76249576438133 0 4 1645 3 "CCD match"  <> <>
+  10 3 -4.090000 4.560000 20.713000 999 A 104 -0.11606 -0.11606 "FD3 " " C34" 6 0 3 E6E6E6  ""  104 ""  1 28.9 1.709 0.308 1.866 0 -0.838 0 0 1.376 0 -0.687 6.987 -0.116 1.975 1.75 -0.116055770395842 0 4 1646 3 "CCD match"  <> <>
+  11 3 -4.052000 4.382000 22.242000 999 A 104 0.07132 0.07132 "FD3 " " C31" 6 0 3 E6E6E6  ""  104 ""  1 30.06 -0.908 1.653 3.555 0 -0.815 0 0 3.557 0 0.069 6.848 0.071 1.975 1.75 0.0713234085163425 0 4 1647 3 "CCD match"  <> <>
+  12 2 -2.733000 4.759000 22.885000 999 A 104 0.49444 0.49444 "FD3 " " C35" 6 0 3 E6E6E6  ""  104 ""  1 28.62 3.736 2.09 -3.027 0 0 0 0 -10.415 0 1.562 8.245 0.494 2.112 1.875 0.494444999814456 0 4 1648 3 "CCD match"  <> <>
+  13 15 -2.706000 5.896000 23.353000 999 A 70 -0.51886 -0.51886 "FD3 " " O36" 8 0 3 FF2E2E  ""  70 ""  1 26.96 2.441 0.506 14.464 -0.193 0 0 0 9.279 0 2.43 8.291 -0.519 1.678 1.48 -0.518861670423434 0 4 1649 3 "CCD match"   -1.625    0.900 
+  14 25 -1.653000 3.922000 22.912000 999 A 43 -0.33861 -0.33861 "FD3 " " N81" 7 0 3 5757FF  "%XF"  2 ""  1 32.12 11.856 1.97 17.812 0 0 0 0 3.776 0 0.21 7.759 -0.339 1.92 1.625 -0.33860874597637 0 4 1650 3 "CCD match"  <> <>
+  15 3 -1.595000 2.734000 22.030000 999 A 104 0.03145 0.03145 "FD3 " " C71" 6 0 3 E6E6E6  ""  104 ""  1 35.07 -0.502 1.655 1.45 0 -0.802 0 0 0.604 0 0.496 6.534 0.031 1.975 1.75 0.0314522363647764 0 4 1651 3 "CCD match"  <> <>
+  16 3 -1.119000 1.567000 22.931000 999 A 104 0.02426 0.02426 "FD3 " " C72" 6 0 3 E6E6E6  ""  104 ""  1 33.94 -0.272 1.787 3.238 0 -0.629 0 0 2.774 0 -0.422 4.729 0.024 1.975 1.75 0.0242634797589294 1.746 4 1652 3 "CCD match"  <> <>
+  17 3 0.130000 3.304000 24.376000 999 A 104 0.02426 0.02426 "FD3 " " C74" 6 0 3 E6E6E6  ""  104 ""  1 34.76 -0.421 2.295 2.679 0 -1.104 0 0 2.042 0 -0.134 6.644 0.024 1.975 1.75 0.0242634797589294 0 4 1653 3 "CCD match"  <> <>
+  18 3 -0.372000 4.427000 23.437000 999 A 104 0.03145 0.03145 "FD3 " " C75" 6 0 3 E6E6E6  ""  104 ""  1 34.58 -0.861 1.031 -0.732 0 -1.276 0 0 0.317 0 0.057 7.891 0.031 1.975 1.75 0.0314522363647764 0 4 1654 3 "CCD match"  <> <>
+  19 26 -0.025000 1.937000 23.806000 999 A 43 -0.74494 -0.74494 "FD3 " " N40" 7 0 3 5757FF  ""  2 ""  1 35.13 22.293 1.603 23.458 -0.059 0 0 0 -0.705 0 0.326 5.19 -0.745 2.112 1.65 -0.744939171009587 9.118 4 1655 3 "CCD match"    8.370    2.220 
+  20 25 -5.156000 5.101000 22.893000 999 A 38 -0.53686 -0.53686 "FD3 " " N29" 7 0 3 2E2EFF  ""  38 ""  1 26.62 15.289 1.446 21.344 -0.216 0 0 0 2.94 0 1.885 6.139 -0.537 1.92 1.625 -0.536858131793841 0 4 1656 3 "CCD match"  <> <>
+  21 113 -6.016000 4.356000 24.182000 999 A 143 0.91986 0.91986 "FD3 " " S12" 16 0 3 FFFF6B  ""  143 ""  1 22.46 -8.123 2.223 -6.743 0 0 -0.001 0 0.428 0 -1.269 4.599 0.92 2.002 1.775 0.919860414974475 0.633 4 1657 3 "CCD match"  <> <>
+  22 15 -7.070000 5.238000 24.608000 999 A 70 -0.48183 -0.48183 "FD3 " " O32" 8 0 3 FF2E2E  ""  70 ""  1 24.32 -0.593 0.585 -3.275 -0.268 0 0 0 -2.639 0 -0.359 3.608 -0.482 1.678 1.48 -0.481833831744906 14.28 4 1658 3 "CCD match"  <> <>
+  23 15 -6.266000 2.988000 23.875000 999 A 70 -0.48183 -0.48183 "FD3 " " O33" 8 0 3 FF2E2E  ""  70 ""  1 22.22 -0.381 1.172 -3.114 -0.009 0 0 0 -3.934 0 0.039 2.941 -0.482 1.678 1.48 -0.481833831744906 28.663 4 1659 3 "CCD match"  <> <>
+  24 2 -4.759000 4.410000 25.360000 999 A 104 -0.20333 -0.20333 "FD3 " " C2 " 6 0 3 E6E6E6  ""  104 ""  1 23.8 -2.491 0.483 2.184 0 0 -0.001 0 3.043 0 1.151 5.239 -0.203 2.002 1.775 -0.2033280302103 2.66 4 1660 3 "CCD match"  <> <>
+  25 2 -4.471000 5.648000 25.958000 999 A 104 -0.05117 -0.05117 "FD3 " " C3 " 6 0 3 E6E6E6  ""  104 ""  1 28.52 1.846 0.686 3.426 0 -0.975 -0.001 0 0.69 0 1.181 5.746 -0.051 2.002 1.775 -0.0511719354283682 5.574 4 1661 3 "CCD match"  <> <>
+  26 2 -3.443000 5.755000 26.929000 999 A 104 -0.12586 -0.12586 "FD3 " " C4 " 6 0 3 E6E6E6  ""  104 ""  1 27.44 1.087 0.678 2.347 0 -0.913 -0.009 0 1.287 0 0.218 5.15 -0.126 2.002 1.775 -0.125864438658077 7.221 4 1662 3 "CCD match"  <> <>
+  27 2 -3.019000 3.330000 26.677000 999 A 104 -0.05844 -0.05844 "FD3 " " C9 " 6 0 3 E6E6E6  ""  104 ""  1 25.16 -0.285 1.053 2.917 0 0 -0.009 0 0.45 0 1.709 4.857 -0.058 2.002 1.775 -0.0584405654156218 2.914 4 1663 3 "CCD match"  <> <>
+  28 2 -2.710000 4.586000 27.297000 999 A 104 0.00108 0.00108 "FD3 " " C10" 6 0 3 E6E6E6  ""  104 ""  1 25.37 -0.004 1.016 1.895 0 0 -0.009 0 -0.648 0 1.54 5.038 0.001 2.002 1.775 0.00107941880512791 2.66 4 1664 3 "CCD match"  <> <>
+  29 2 -4.054000 3.259000 25.707000 999 A 104 -0.00755 -0.00755 "FD3 " " C1 " 6 0 3 E6E6E6  ""  104 ""  1 22.18 0.117 0.627 1.854 0 -0.518 -0.009 0 0.679 0 0.958 4.501 -0.008 2.002 1.775 -0.00755250641490699 6.207 4 1665 3 "CCD match"  <> <>
+  30 2 -1.668000 4.628000 28.275000 999 A 104 -0.12788 -0.12788 "FD3 " " C5 " 6 0 3 E6E6E6  ""  104 ""  1 28.06 0.409 1.062 2.475 0 -0.739 -0.009 0 1.328 0 0.424 4.446 -0.128 2.002 1.775 -0.127880511411442 6.841 4 1666 3 "CCD match"  <> <>
+  31 2 -0.945000 3.441000 28.625000 999 A 104 -0.10434 -0.10434 "FD3 " " C6 " 6 0 3 E6E6E6  ""  104 ""  1 27.75 0.79 1.068 2.609 0 -0.648 -0.008 0 1.09 0 0.316 4.331 -0.104 2.002 1.775 -0.104336913292491 4.687 4 1667 3 "CCD match"  <> <>
+  32 2 -1.266000 2.211000 28.000000 999 A 104 -0.12864 -0.12864 "FD3 " " C7 " 6 0 3 E6E6E6  ""  104 ""  1 27.37 0.191 0.598 2.039 0 -0.495 -0.008 0 1.418 0 0.335 4.067 -0.129 2.002 1.775 -0.128644296357157 8.234 4 1668 3 "CCD match"  <> <>
+  33 2 -2.291000 2.150000 27.033000 999 A 104 -0.10308 -0.10308 "FD3 " " C8 " 6 0 3 E6E6E6  ""  104 ""  1 25.67 0.535 0.72 2.515 0 -0.435 -0.009 0 1.047 0 0.656 4.169 -0.103 2.002 1.775 -0.103081513615067 7.347 4 1669 3 "CCD match"  <> <>
+  34 41 -4.844965 7.185226 20.379999 999 A 21 0.15100 0.15100 "FD3 " " H66" 1 0 3 FFFFFF  ""  21 ""  <> <> -7.344 0.004 -8.239 0 0 0 0 -2.139 0 1.24 6.86 0.151 1.381 1.21 0.151002914743072 0 <> <> <> <> <> <>
+  35 41 -1.447812 4.582973 19.880804 999 A 21 0.13140 0.13140 "FD3 " " H64" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.085 0.004 -3.684 0 0 0 0 -1.061 0 -0.542 6.438 0.131 1.381 1.21 0.131402675568117 0 <> <> <> <> <> <>
+  36 41 -0.094629 6.495146 19.095161 999 A 21 0.13614 0.13614 "FD3 " " H63" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.38 0.001 -4.774 0 0 0 0 -0.913 0 -0.482 5.597 0.136 1.381 1.21 0.136142636677681 0 <> <> <> <> <> <>
+  37 41 -1.118437 8.758425 18.924248 999 A 21 0.12838 0.12838 "FD3 " " H62" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.856 0 -5.833 0 0 0 0 -2.902 0 -0.075 8.889 0.128 1.381 1.21 0.12837820293102 0 <> <> <> <> <> <>
+  38 43 -1.927122 10.347005 18.858633 999 A 21 0.35081 0.35081 "FD3 " "H431" 1 0 3 FFFFFF  ""  21 ""  <> <> -18.973 0.278 -23.936 0 0 0 0 -5.222 0 -0.019 6.938 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <>  10.508    2.220 
+  39 43 -3.434527 11.491318 19.078353 999 A 21 0.35081 0.35081 "FD3 " "H432" 1 0 3 FFFFFF  ""  21 ""  <> <> -17.767 0.1 -25.36 0 0 0 0 -7.669 0 -0.024 9.791 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <>  10.508    2.220 
+  40 44 -5.534373 8.741404 20.223730 999 A 21 0.32878 0.32878 "FD3 " "HN54" 1 0 3 FFFFFF  ""  21 ""  <> <> -13.897 0.175 -15.747 0 0 0 0 -2.005 0 -0.02 4.633 0.329 0.996 0.25 0.328778442974961 0 <> <> <> <>  10.508    2.220 
+  41 41 -5.141293 4.709574 20.425929 999 A 21 0.07802 0.07802 "FD3 " "H341" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.892 0.057 3.872 0 0 0 0 -0.492 0 5.199 6.072 0.078 1.425 1.25 0.0780220473557997 0 <> <> <> <> <> <>
+  42 41 -3.716581 3.627552 20.264560 999 A 21 0.07802 0.07802 "FD3 " "H342" 1 0 3 FFFFFF  ""  21 ""  <> <> -1.187 0.031 -1.634 0 0 0 0 -0.303 0 -0.175 4.826 0.078 1.425 1.25 0.0780220473557997 1.677 <> <> <> <> <> <>
+  43 41 -4.200907 3.310207 22.439701 999 A 21 0.13133 0.13133 "FD3 " " H31" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.485 -0.016 -2.294 0 0 0 0 -0.429 0 0.636 4.416 0.131 1.425 1.25 0.131326063321341 0.353 <> <> <> <> <> <>
+  44 41 -2.594142 2.536908 21.614223 999 A 21 0.08900 0.08900 "FD3 " "H711" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.374 0.409 -2.007 0 0 0 0 -0.65 0 0.608 6.445 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  45 41 -0.886700 2.920781 21.209376 999 A 21 0.08900 0.08900 "FD3 " "H712" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.575 0.317 0.415 0 0 0 0 -0.275 0 0.948 4.908 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  46 41 -1.952840 1.228532 23.563575 999 A 21 0.06872 0.06872 "FD3 " "H721" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.334 0.147 0.258 0 0 0 0 -0.024 0 -0.2 3.185 0.069 1.425 1.25 0.0687173971124257 11.737 <> <> <> <> <> <>
+  47 41 -0.775307 0.733660 22.300587 999 A 21 0.06872 0.06872 "FD3 " "H722" 1 0 3 FFFFFF  ""  21 ""  <> <> 1.099 0.147 0.788 0 0 0 0 -0.24 0 -0.218 3.122 0.069 1.425 1.25 0.0687173971124257 8.736 <> <> <> <> <> <>
+  48 41 1.199350 3.452835 24.586566 999 A 21 0.06872 0.06872 "FD3 " "H741" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.453 0.154 -0.388 0 0 0 0 -0.97 0 -0.025 5.798 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  49 41 -0.436770 3.333237 25.318293 999 A 21 0.06872 0.06872 "FD3 " "H742" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.003 0.141 -0.535 0 0 0 0 -0.726 0 0.053 5.118 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  50 41 0.321771 4.604991 22.602134 999 A 21 0.08900 0.08900 "FD3 " "H751" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.554 0.368 -1.349 0 0 0 0 -1.371 0 2.209 7.606 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  51 41 -0.543447 5.369039 23.978450 999 A 21 0.08900 0.08900 "FD3 " "H752" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.32 0.456 -3.848 0 0 0 0 -0.845 0 -0.14 6.539 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  52 43 -5.324833 6.165399 22.672659 999 A 21 0.28657 0.28657 "FD3 " "HN29" 1 0 3 FFFFFF  ""  21 ""  <> <> -12.883 0.482 -12.796 0 0 0 0 -0.377 0 -0.019 5.068 0.287 0.996 0.25 0.286568221656303 0 <> <> <> <>   9.677    2.220 
+  53 41 -5.033998 6.526423 25.679062 999 A 21 0.15787 0.15787 "FD3 " " H3 " 1 0 3 FFFFFF  ""  21 ""  <> <> -3.857 0.001 -3.398 0 0 0 0 -1.748 0 2.206 5.364 0.158 1.381 1.21 0.157869897944689 0 <> <> <> <> <> <>
+  54 41 -3.223333 6.711571 27.379686 999 A 21 0.14138 0.14138 "FD3 " " H4 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.935 0.018 -2.253 0 0 0 0 -0.481 0 0.145 3.997 0.141 1.381 1.21 0.141378492131111 1.027 <> <> <> <> <> <>
+  55 41 -4.295225 2.316211 25.238642 999 A 21 0.13890 0.13890 "FD3 " " H1 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.279 0.008 -1.458 0 0 0 0 -0.126 0 -0.061 3.001 0.139 1.381 1.21 0.13890143720908 6.163 <> <> <> <> <> <>
+  56 41 -1.418512 5.560933 28.758520 999 A 21 0.13849 0.13849 "FD3 " " H5 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.142 0.008 -1.497 0 0 0 0 -0.102 0 -0.261 3.01 0.138 1.381 1.21 0.138494261414827 6.078 <> <> <> <> <> <>
+  57 41 -0.158052 3.486000 29.363301 999 A 21 0.13616 0.13616 "FD3 " " H6 " 1 0 3 FFFFFF  ""  21 ""  <> <> 0.043 0 -1.602 0 0 0 0 -1.27 0 -0.375 3.395 0.136 1.381 1.21 0.136156744857567 0 <> <> <> <> <> <>
+  58 41 -0.724949 1.314138 28.263255 999 A 21 0.13664 0.13664 "FD3 " " H7 " 1 0 3 FFFFFF  ""  21 ""  <> <> 1.592 0 -0.369 0 0 0 0 -1.703 0 -0.258 2.952 0.137 1.381 1.21 0.136635189515065 18.576 <> <> <> <> <> <>
+  59 41 -2.525671 1.207601 26.560545 999 A 21 0.13601 0.13601 "FD3 " " H8 " 1 0 3 FFFFFF  ""  21 ""  <> <> -0.142 0.007 -0.882 0 0 0 0 -0.579 0 -0.167 2.9 0.136 1.381 1.21 0.136005796766166 13.953 <> <> <> <> <> <>
+  60 44 -5.433298 10.603707 19.834355 999 A 21 0.00000 0.00000 "FD3 " "HN54" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>  10.508    2.220 
+  61 43 -0.047373 1.307052 24.707479 999 A 21 0.00000 0.00000 "FD3 " "HN40" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
+  :::
+ } 
+ m_bond[64] { 
+  # First column is bond index #
+  i_m_from
+  i_m_to
+  i_m_order
+  i_m_from_rep
+  i_m_to_rep
+  :::
+  1 1 2 2 3 3
+  2 1 3 1 3 3
+  3 1 10 1 3 3
+  4 2 6 1 3 3
+  5 2 34 1 3 3
+  6 3 4 2 3 3
+  7 3 35 1 3 3
+  8 4 5 1 3 3
+  9 4 36 1 3 3
+  10 5 6 2 3 3
+  11 5 37 1 3 3
+  12 6 7 1 3 3
+  13 7 8 1 3 3
+  14 7 9 2 3 3
+  15 8 38 1 3 3
+  16 8 39 1 3 3
+  17 9 40 1 3 3
+  18 9 60 1 3 3
+  19 10 11 1 3 3
+  20 10 41 1 3 3
+  21 10 42 1 3 3
+  22 11 12 1 3 3
+  23 11 20 1 3 3
+  24 11 43 1 3 3
+  25 12 13 2 3 3
+  26 12 14 1 3 3
+  27 14 15 1 3 3
+  28 14 18 1 3 3
+  29 15 16 1 3 3
+  30 15 44 1 3 3
+  31 15 45 1 3 3
+  32 16 19 1 3 3
+  33 16 46 1 3 3
+  34 16 47 1 3 3
+  35 17 18 1 3 3
+  36 17 19 1 3 3
+  37 17 48 1 3 3
+  38 17 49 1 3 3
+  39 18 50 1 3 3
+  40 18 51 1 3 3
+  41 19 61 1 3 3
+  42 20 21 1 3 3
+  43 20 52 1 3 3
+  44 21 22 2 3 3
+  45 21 23 2 3 3
+  46 21 24 1 3 3
+  47 24 25 2 3 3
+  48 24 29 1 3 3
+  49 25 26 1 3 3
+  50 25 53 1 3 3
+  51 26 28 2 3 3
+  52 26 54 1 3 3
+  53 27 28 1 3 3
+  54 27 29 2 3 3
+  55 27 33 1 3 3
+  56 28 30 1 3 3
+  57 29 55 1 3 3
+  58 30 31 2 3 3
+  59 30 56 1 3 3
+  60 31 32 1 3 3
+  61 31 57 1 3 3
+  62 32 33 2 3 3
+  63 32 58 1 3 3
+  64 33 59 1 3 3
+  :::
+ } 
+} 
+
+f_m_ct { 
+ s_m_title
+ i_m_stars
+ s_m_entry_id
+ s_m_entry_name
+ s_pdb_PDB_TITLE
+ s_pdb_PDB_ID
+ r_pdb_PDB_CRYST1_a
+ r_pdb_PDB_CRYST1_b
+ r_pdb_PDB_CRYST1_c
+ r_pdb_PDB_CRYST1_alpha
+ r_pdb_PDB_CRYST1_beta
+ r_pdb_PDB_CRYST1_gamma
+ s_pdb_PDB_CRYST1_Space_Group
+ i_pdb_PDB_CRYST1_z
+ s_pdb_PDB_CLASSIFICATION
+ s_pdb_PDB_DEPOSITION_DATE
+ s_pdb_PDB_format_version
+ r_pdb_PDB_R
+ r_pdb_PDB_RESOLUTION
+ s_pdb_PDB_EXPDTA
+ r_pdb_PDB_EXPDTA_TEMPERATURE
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Chains
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1
+ s_ppw_entry_id_backup
+ b_ppw_prepared
+ s_ppw_prepared_with_version
+ b_ppw_assigned_bond_orders
+ b_ppw_added_hydrogens
+ b_ppw_treated_metals
+ b_ppw_created_disulfur
+ i_psp_model_num
+ r_psp_Prime_Coulomb
+ r_psp_Prime_Covalent
+ r_psp_Prime_vdW
+ r_psp_Prime_Solv_GB
+ r_psp_Prime_Lipo
+ r_psp_Prime_Energy
+ s_psp_Prime_Energy_Force_Field
+ s_psp_Prime_Energy_Solvent_Model
+ r_psp_Prime_Hbond
+ r_psp_Prime_Packing
+ r_psp_Prime_SelfCont
+ b_ppw_deleted_far_waters
+ r_epik_Ionization_Penalty
+ r_epik_Ionization_Penalty_Charging
+ r_epik_Ionization_Penalty_Neutral
+ r_epik_State_Penalty
+ r_epik_Charging_Adjusted_Penalty
+ i_epik_Tot_Q
+ i_epik_Tot_abs_Q
+ s_epik_Chemistry_Notes
+ i_m_ct_format
+ :::
+ 1D 
+  0
+  3 
+  Structure 
+  "BOVINE TRYPSIN-INHIBITOR COMPLEX" 
+  1K1L 
+  63.277
+  68.832
+  63.715
+  90
+  90
+  90
+  "P 21 21 21" 
+  4
+  HYDROLASE 
+  25-SEP-01 
+  3.15 
+  0.166999995708466
+  2.5
+  "X-RAY DIFFRACTION" 
+  287
+  A 
+  "1.000000 0.000000 0.000000   0.000000;0.000000 1.000000 0.000000   0.000000;0.000000 0.000000 1.000000   0.000000" 
+  1 
+  1
+  2017-2 
+  1
+  1
+  1
+  1
+  0
+  -6995.33574555458
+  3040.53625820119
+  215.071959013691
+  -889.220839354606
+  -493.852966165823
+  -5336.23182429585
+  OPLS3 
+  VSGB2.1 
+  -156.14618951528
+  -24.7479962593238
+  -32.5363046611152
+  1
+    2.4493 
+    2.4493 
+    0.0000 
+    2.5682 
+  5.01744108129945
+  1
+  3
+  "This compound has an imine and may undergo hydrolysis." 
+  2
+ m_depend[6] { 
+  # First column is dependency index #
+  i_m_depend_dependency
+  s_m_depend_property
+  :::
+  1 10 r_epik_Ionization_Penalty 
+  2 10 r_epik_Ionization_Penalty_Charging 
+  3 10 r_epik_Ionization_Penalty_Neutral 
+  4 10 r_epik_State_Penalty 
+  5 10 r_epik_Charging_Adjusted_Penalty 
+  6 10 i_epik_Tot_Q 
+  :::
+ } 
+ m_atom[61] { 
+  # First column is atom index #
+  i_m_mmod_type
+  r_m_x_coord
+  r_m_y_coord
+  r_m_z_coord
+  i_m_residue_number
+  s_m_chain_name
+  i_m_color
+  r_m_charge1
+  r_m_charge2
+  s_m_pdb_residue_name
+  s_m_pdb_atom_name
+  i_m_atomic_number
+  i_m_formal_charge
+  i_m_representation
+  s_m_color_rgb
+  s_m_label_format
+  i_m_label_color
+  s_m_label_user_text
+  r_m_pdb_occupancy
+  r_m_pdb_tfactor
+  r_psp_Prime_Coulomb
+  r_psp_Prime_Covalent
+  r_psp_Prime_Energy
+  r_psp_Prime_Hbond
+  r_psp_Prime_Lipo
+  r_psp_Prime_Packing
+  r_psp_Prime_SelfCont
+  r_psp_Prime_Solv_GB
+  r_psp_Prime_Solv_SA
+  r_psp_Prime_vdW
+  r_psp_atom_born_radius
+  r_psp_atom_partial_charge
+  r_psp_atom_sgb_radius
+  r_psp_atom_vdw_radius
+  r_psp_ffld_partial_charge
+  r_psp_solvent_exposed_surface_area
+  i_m_pdb_convert_problem
+  i_pdb_PDB_serial
+  i_ppw_het
+  s_ppw_CCD_assignment_status
+  r_epik_H2O_pKa
+  r_epik_H2O_pKa_uncertainty
+  :::
+  1 2 -3.245000 5.748000 20.208000 999 A 104 -0.09469 -0.09469 "FD3 " " C65" 6 0 3 E6E6E6  ""  104 ""  1 26.32 3.008 0.16 5.075 0 -0.814 0 0 1.125 0 1.597 8.97 -0.095 2.002 1.775 -0.0946856827446485 0 4 1637 3 "CCD match"  <> <>
+  2 2 -3.813000 7.028000 20.103000 999 A 104 -0.06306 -0.06306 "FD3 " " C66" 6 0 3 E6E6E6  ""  104 ""  1 26.72 2.428 0.345 4.558 0 -0.775 0 0 1.401 0 1.16 9.022 -0.063 2.002 1.775 -0.0630581703802374 0 4 1638 3 "CCD match"  <> <>
+  3 2 -1.896000 5.564000 19.825000 999 A 104 -0.09931 -0.09931 "FD3 " " C64" 6 0 3 E6E6E6  ""  104 ""  1 21.45 1.304 0.416 3.094 0 -0.83 0 0 1.936 0 0.269 8.636 -0.099 2.002 1.775 -0.0993076598338051 0 4 1639 3 "CCD match"  <> <>
+  4 2 -1.128000 6.645000 19.371000 999 A 104 -0.13289 -0.13289 "FD3 " " C63" 6 0 3 E6E6E6  ""  104 ""  1 18.1 3.77 0.314 5.03 0 -0.975 0 0 2.245 0 -0.323 8.209 -0.133 2.002 1.775 -0.132886106618822 0 4 1640 3 "CCD match"  <> <>
+  5 2 -1.707000 7.924000 19.276000 999 A 104 -0.10332 -0.10332 "FD3 " " C62" 6 0 3 E6E6E6  ""  104 ""  1 23.74 4.213 0.425 6.52 0 -0.939 0 0 2.261 0 0.561 9.749 -0.103 2.002 1.775 -0.103324750187213 0 4 1641 3 "CCD match"  <> <>
+  6 2 -3.056000 8.117000 19.640000 999 A 104 -0.02860 -0.02860 "FD3 " " C61" 6 0 3 E6E6E6  ""  104 ""  1 24.91 -0.677 1.174 1.402 0 -0.778 0 0 1.849 0 -0.166 10.327 -0.029 2.002 1.775 -0.0285955396073635 0 4 1642 3 "CCD match"  <> <>
+  7 2 -3.694000 9.474000 19.544000 999 A 104 0.51287 0.51287 "FD3 " " C25" 6 0 3 E6E6E6  ""  104 ""  1 25.48 -11.224 3.923 -26.983 0 0 0 0 -18.324 0 -1.358 9.463 0.513 2.002 1.875 0.51286747928514 0 4 1643 3 "CCD match"  <> <>
+  8 25 -2.981000 10.491000 19.139000 999 A 38 -0.84549 -0.84549 "FD3 " " N43" 7 0 3 2E2EFF  ""  38 ""  1 25.26 10.57 2.481 34.374 -1.057 0 0 0 20.404 0 1.976 9.44 -0.845 1.865 1.625 -0.845487698703403 0 4 1644 3 "CCD match"  <> <>
+  9 31 -4.956000 9.614000 19.886000 999 A 43 -0.76250 -0.76250 "FD3 " " N54" 7 1 3 5757FF  ""  2 ""  1 26.12 -2.541 2.151 16.758 -0.329 0 0 0 15.525 0 1.952 7.242 -0.762 1.854 1.64 -0.76249576438133 0 4 1645 3 "CCD match"  <> <>
+  10 3 -4.090000 4.560000 20.713000 999 A 104 -0.11606 -0.11606 "FD3 " " C34" 6 0 3 E6E6E6  ""  104 ""  1 28.9 1.709 0.308 1.866 0 -0.838 0 0 1.376 0 -0.687 6.987 -0.116 1.975 1.75 -0.116055770395842 0 4 1646 3 "CCD match"  <> <>
+  11 3 -4.052000 4.382000 22.242000 999 A 104 0.07132 0.07132 "FD3 " " C31" 6 0 3 E6E6E6  ""  104 ""  1 30.06 -0.908 1.653 3.555 0 -0.815 0 0 3.557 0 0.069 6.848 0.071 1.975 1.75 0.0713234085163425 0 4 1647 3 "CCD match"  <> <>
+  12 2 -2.733000 4.759000 22.885000 999 A 104 0.49444 0.49444 "FD3 " " C35" 6 0 3 E6E6E6  ""  104 ""  1 28.62 3.736 2.09 -3.027 0 0 0 0 -10.415 0 1.562 8.245 0.494 2.112 1.875 0.494444999814456 0 4 1648 3 "CCD match"  <> <>
+  13 15 -2.706000 5.896000 23.353000 999 A 70 -0.51886 -0.51886 "FD3 " " O36" 8 0 3 FF2E2E  ""  70 ""  1 26.96 2.441 0.506 14.464 -0.193 0 0 0 9.279 0 2.43 8.291 -0.519 1.678 1.48 -0.518861670423434 0 4 1649 3 "CCD match"   -2.849    0.900 
+  14 25 -1.653000 3.922000 22.912000 999 A 43 -0.33861 -0.33861 "FD3 " " N81" 7 0 3 5757FF  "%XF"  2 ""  1 32.12 11.856 1.97 17.812 0 0 0 0 3.776 0 0.21 7.759 -0.339 1.92 1.625 -0.33860874597637 0 4 1650 3 "CCD match"  <> <>
+  15 3 -1.595000 2.734000 22.030000 999 A 104 0.03145 0.03145 "FD3 " " C71" 6 0 3 E6E6E6  ""  104 ""  1 35.07 -0.502 1.655 1.45 0 -0.802 0 0 0.604 0 0.496 6.534 0.031 1.975 1.75 0.0314522363647764 0 4 1651 3 "CCD match"  <> <>
+  16 3 -1.119000 1.567000 22.931000 999 A 104 0.02426 0.02426 "FD3 " " C72" 6 0 3 E6E6E6  ""  104 ""  1 33.94 -0.272 1.787 3.238 0 -0.629 0 0 2.774 0 -0.422 4.729 0.024 1.975 1.75 0.0242634797589294 1.746 4 1652 3 "CCD match"  <> <>
+  17 3 0.130000 3.304000 24.376000 999 A 104 0.02426 0.02426 "FD3 " " C74" 6 0 3 E6E6E6  ""  104 ""  1 34.76 -0.421 2.295 2.679 0 -1.104 0 0 2.042 0 -0.134 6.644 0.024 1.975 1.75 0.0242634797589294 0 4 1653 3 "CCD match"  <> <>
+  18 3 -0.372000 4.427000 23.437000 999 A 104 0.03145 0.03145 "FD3 " " C75" 6 0 3 E6E6E6  ""  104 ""  1 34.58 -0.861 1.031 -0.732 0 -1.276 0 0 0.317 0 0.057 7.891 0.031 1.975 1.75 0.0314522363647764 0 4 1654 3 "CCD match"  <> <>
+  19 32 -0.025000 1.937000 23.806000 999 A 43 -0.74494 -0.74494 "FD3 " " N40" 7 1 3 5757FF  ""  2 ""  1 35.13 22.293 1.603 23.458 -0.059 0 0 0 -0.705 0 0.326 5.19 -0.745 2.112 1.65 -0.744939171009587 9.118 4 1655 3 "CCD match"  <> <>
+  20 39 -5.156000 5.101000 22.893000 999 A 38 -0.53686 -0.53686 "FD3 " " N29" 7 -1 3 2E2EFF  ""  38 ""  1 26.62 15.289 1.446 21.344 -0.216 0 0 0 2.94 0 1.885 6.139 -0.537 1.92 1.625 -0.536858131793841 0 4 1656 3 "CCD match"    9.541    2.220 
+  21 113 -6.016000 4.356000 24.182000 999 A 143 0.91986 0.91986 "FD3 " " S12" 16 0 3 FFFF6B  ""  143 ""  1 22.46 -8.123 2.223 -6.743 0 0 -0.001 0 0.428 0 -1.269 4.599 0.92 2.002 1.775 0.919860414974475 0.633 4 1657 3 "CCD match"  <> <>
+  22 15 -7.070000 5.238000 24.608000 999 A 70 -0.48183 -0.48183 "FD3 " " O32" 8 0 3 FF2E2E  ""  70 ""  1 24.32 -0.593 0.585 -3.275 -0.268 0 0 0 -2.639 0 -0.359 3.608 -0.482 1.678 1.48 -0.481833831744906 14.28 4 1658 3 "CCD match"  <> <>
+  23 15 -6.266000 2.988000 23.875000 999 A 70 -0.48183 -0.48183 "FD3 " " O33" 8 0 3 FF2E2E  ""  70 ""  1 22.22 -0.381 1.172 -3.114 -0.009 0 0 0 -3.934 0 0.039 2.941 -0.482 1.678 1.48 -0.481833831744906 28.663 4 1659 3 "CCD match"  <> <>
+  24 2 -4.759000 4.410000 25.360000 999 A 104 -0.20333 -0.20333 "FD3 " " C2 " 6 0 3 E6E6E6  ""  104 ""  1 23.8 -2.491 0.483 2.184 0 0 -0.001 0 3.043 0 1.151 5.239 -0.203 2.002 1.775 -0.2033280302103 2.66 4 1660 3 "CCD match"  <> <>
+  25 2 -4.471000 5.648000 25.958000 999 A 104 -0.05117 -0.05117 "FD3 " " C3 " 6 0 3 E6E6E6  ""  104 ""  1 28.52 1.846 0.686 3.426 0 -0.975 -0.001 0 0.69 0 1.181 5.746 -0.051 2.002 1.775 -0.0511719354283682 5.574 4 1661 3 "CCD match"  <> <>
+  26 2 -3.443000 5.755000 26.929000 999 A 104 -0.12586 -0.12586 "FD3 " " C4 " 6 0 3 E6E6E6  ""  104 ""  1 27.44 1.087 0.678 2.347 0 -0.913 -0.009 0 1.287 0 0.218 5.15 -0.126 2.002 1.775 -0.125864438658077 7.221 4 1662 3 "CCD match"  <> <>
+  27 2 -3.019000 3.330000 26.677000 999 A 104 -0.05844 -0.05844 "FD3 " " C9 " 6 0 3 E6E6E6  ""  104 ""  1 25.16 -0.285 1.053 2.917 0 0 -0.009 0 0.45 0 1.709 4.857 -0.058 2.002 1.775 -0.0584405654156218 2.914 4 1663 3 "CCD match"  <> <>
+  28 2 -2.710000 4.586000 27.297000 999 A 104 0.00108 0.00108 "FD3 " " C10" 6 0 3 E6E6E6  ""  104 ""  1 25.37 -0.004 1.016 1.895 0 0 -0.009 0 -0.648 0 1.54 5.038 0.001 2.002 1.775 0.00107941880512791 2.66 4 1664 3 "CCD match"  <> <>
+  29 2 -4.054000 3.259000 25.707000 999 A 104 -0.00755 -0.00755 "FD3 " " C1 " 6 0 3 E6E6E6  ""  104 ""  1 22.18 0.117 0.627 1.854 0 -0.518 -0.009 0 0.679 0 0.958 4.501 -0.008 2.002 1.775 -0.00755250641490699 6.207 4 1665 3 "CCD match"  <> <>
+  30 2 -1.668000 4.628000 28.275000 999 A 104 -0.12788 -0.12788 "FD3 " " C5 " 6 0 3 E6E6E6  ""  104 ""  1 28.06 0.409 1.062 2.475 0 -0.739 -0.009 0 1.328 0 0.424 4.446 -0.128 2.002 1.775 -0.127880511411442 6.841 4 1666 3 "CCD match"  <> <>
+  31 2 -0.945000 3.441000 28.625000 999 A 104 -0.10434 -0.10434 "FD3 " " C6 " 6 0 3 E6E6E6  ""  104 ""  1 27.75 0.79 1.068 2.609 0 -0.648 -0.008 0 1.09 0 0.316 4.331 -0.104 2.002 1.775 -0.104336913292491 4.687 4 1667 3 "CCD match"  <> <>
+  32 2 -1.266000 2.211000 28.000000 999 A 104 -0.12864 -0.12864 "FD3 " " C7 " 6 0 3 E6E6E6  ""  104 ""  1 27.37 0.191 0.598 2.039 0 -0.495 -0.008 0 1.418 0 0.335 4.067 -0.129 2.002 1.775 -0.128644296357157 8.234 4 1668 3 "CCD match"  <> <>
+  33 2 -2.291000 2.150000 27.033000 999 A 104 -0.10308 -0.10308 "FD3 " " C8 " 6 0 3 E6E6E6  ""  104 ""  1 25.67 0.535 0.72 2.515 0 -0.435 -0.009 0 1.047 0 0.656 4.169 -0.103 2.002 1.775 -0.103081513615067 7.347 4 1669 3 "CCD match"  <> <>
+  34 41 -4.844965 7.185226 20.379999 999 A 21 0.15100 0.15100 "FD3 " " H66" 1 0 3 FFFFFF  ""  21 ""  <> <> -7.344 0.004 -8.239 0 0 0 0 -2.139 0 1.24 6.86 0.151 1.381 1.21 0.151002914743072 0 <> <> <> <> <> <>
+  35 41 -1.447812 4.582973 19.880804 999 A 21 0.13140 0.13140 "FD3 " " H64" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.085 0.004 -3.684 0 0 0 0 -1.061 0 -0.542 6.438 0.131 1.381 1.21 0.131402675568117 0 <> <> <> <> <> <>
+  36 41 -0.094629 6.495146 19.095161 999 A 21 0.13614 0.13614 "FD3 " " H63" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.38 0.001 -4.774 0 0 0 0 -0.913 0 -0.482 5.597 0.136 1.381 1.21 0.136142636677681 0 <> <> <> <> <> <>
+  37 41 -1.118437 8.758425 18.924248 999 A 21 0.12838 0.12838 "FD3 " " H62" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.856 0 -5.833 0 0 0 0 -2.902 0 -0.075 8.889 0.128 1.381 1.21 0.12837820293102 0 <> <> <> <> <> <>
+  38 43 -1.927122 10.347005 18.858633 999 A 21 0.35081 0.35081 "FD3 " "H431" 1 0 3 FFFFFF  ""  21 ""  <> <> -18.973 0.278 -23.936 0 0 0 0 -5.222 0 -0.019 6.938 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <>  10.508    2.220 
+  39 43 -3.434527 11.491318 19.078353 999 A 21 0.35081 0.35081 "FD3 " "H432" 1 0 3 FFFFFF  ""  21 ""  <> <> -17.767 0.1 -25.36 0 0 0 0 -7.669 0 -0.024 9.791 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <>  10.508    2.220 
+  40 44 -5.534373 8.741404 20.223730 999 A 21 0.32878 0.32878 "FD3 " "HN54" 1 0 3 FFFFFF  ""  21 ""  <> <> -13.897 0.175 -15.747 0 0 0 0 -2.005 0 -0.02 4.633 0.329 0.996 0.25 0.328778442974961 0 <> <> <> <>  10.508    2.220 
+  41 41 -5.141293 4.709574 20.425929 999 A 21 0.07802 0.07802 "FD3 " "H341" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.892 0.057 3.872 0 0 0 0 -0.492 0 5.199 6.072 0.078 1.425 1.25 0.0780220473557997 0 <> <> <> <> <> <>
+  42 41 -3.716581 3.627552 20.264560 999 A 21 0.07802 0.07802 "FD3 " "H342" 1 0 3 FFFFFF  ""  21 ""  <> <> -1.187 0.031 -1.634 0 0 0 0 -0.303 0 -0.175 4.826 0.078 1.425 1.25 0.0780220473557997 1.677 <> <> <> <> <> <>
+  43 41 -4.200907 3.310207 22.439701 999 A 21 0.13133 0.13133 "FD3 " " H31" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.485 -0.016 -2.294 0 0 0 0 -0.429 0 0.636 4.416 0.131 1.425 1.25 0.131326063321341 0.353 <> <> <> <> <> <>
+  44 41 -2.594142 2.536908 21.614223 999 A 21 0.08900 0.08900 "FD3 " "H711" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.374 0.409 -2.007 0 0 0 0 -0.65 0 0.608 6.445 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  45 41 -0.886700 2.920781 21.209376 999 A 21 0.08900 0.08900 "FD3 " "H712" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.575 0.317 0.415 0 0 0 0 -0.275 0 0.948 4.908 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  46 41 -1.952840 1.228532 23.563575 999 A 21 0.06872 0.06872 "FD3 " "H721" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.334 0.147 0.258 0 0 0 0 -0.024 0 -0.2 3.185 0.069 1.425 1.25 0.0687173971124257 11.737 <> <> <> <> <> <>
+  47 41 -0.775307 0.733660 22.300587 999 A 21 0.06872 0.06872 "FD3 " "H722" 1 0 3 FFFFFF  ""  21 ""  <> <> 1.099 0.147 0.788 0 0 0 0 -0.24 0 -0.218 3.122 0.069 1.425 1.25 0.0687173971124257 8.736 <> <> <> <> <> <>
+  48 41 1.199350 3.452835 24.586566 999 A 21 0.06872 0.06872 "FD3 " "H741" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.453 0.154 -0.388 0 0 0 0 -0.97 0 -0.025 5.798 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  49 41 -0.436770 3.333237 25.318293 999 A 21 0.06872 0.06872 "FD3 " "H742" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.003 0.141 -0.535 0 0 0 0 -0.726 0 0.053 5.118 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  50 41 0.321771 4.604991 22.602134 999 A 21 0.08900 0.08900 "FD3 " "H751" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.554 0.368 -1.349 0 0 0 0 -1.371 0 2.209 7.606 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  51 41 -0.543447 5.369039 23.978450 999 A 21 0.08900 0.08900 "FD3 " "H752" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.32 0.456 -3.848 0 0 0 0 -0.845 0 -0.14 6.539 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  52 44 -0.047373 1.307052 24.707479 999 A 21 0.38057 0.38057 "FD3 " "HN40" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.085 0.032 -1.773 0 0 0 0 1.286 0 -0.006 3.417 0.381 0.996 0.25 0.380568594381016 0 <> <> <> <>   8.754    0.670 
+  53 41 -5.033998 6.526423 25.679062 999 A 21 0.15787 0.15787 "FD3 " " H3 " 1 0 3 FFFFFF  ""  21 ""  <> <> -3.857 0.001 -3.398 0 0 0 0 -1.748 0 2.206 5.364 0.158 1.381 1.21 0.157869897944689 0 <> <> <> <> <> <>
+  54 41 -3.223333 6.711571 27.379686 999 A 21 0.14138 0.14138 "FD3 " " H4 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.935 0.018 -2.253 0 0 0 0 -0.481 0 0.145 3.997 0.141 1.381 1.21 0.141378492131111 1.027 <> <> <> <> <> <>
+  55 41 -4.295225 2.316211 25.238642 999 A 21 0.13890 0.13890 "FD3 " " H1 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.279 0.008 -1.458 0 0 0 0 -0.126 0 -0.061 3.001 0.139 1.381 1.21 0.13890143720908 6.163 <> <> <> <> <> <>
+  56 41 -1.418512 5.560933 28.758520 999 A 21 0.13849 0.13849 "FD3 " " H5 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.142 0.008 -1.497 0 0 0 0 -0.102 0 -0.261 3.01 0.138 1.381 1.21 0.138494261414827 6.078 <> <> <> <> <> <>
+  57 41 -0.158052 3.486000 29.363301 999 A 21 0.13616 0.13616 "FD3 " " H6 " 1 0 3 FFFFFF  ""  21 ""  <> <> 0.043 0 -1.602 0 0 0 0 -1.27 0 -0.375 3.395 0.136 1.381 1.21 0.136156744857567 0 <> <> <> <> <> <>
+  58 41 -0.724949 1.314138 28.263255 999 A 21 0.13664 0.13664 "FD3 " " H7 " 1 0 3 FFFFFF  ""  21 ""  <> <> 1.592 0 -0.369 0 0 0 0 -1.703 0 -0.258 2.952 0.137 1.381 1.21 0.136635189515065 18.576 <> <> <> <> <> <>
+  59 41 -2.525671 1.207601 26.560545 999 A 21 0.13601 0.13601 "FD3 " " H8 " 1 0 3 FFFFFF  ""  21 ""  <> <> -0.142 0.007 -0.882 0 0 0 0 -0.579 0 -0.167 2.9 0.136 1.381 1.21 0.136005796766166 13.953 <> <> <> <> <> <>
+  60 44 -5.433298 10.603707 19.834355 999 A 21 0.00000 0.00000 "FD3 " "HN54" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>  10.508    2.220 
+  61 44 0.930282 1.791236 23.280464 999 A 21 0.00000 0.00000 "FD3 " "HN40" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>   8.754    0.670 
+  :::
+ } 
+ m_bond[64] { 
+  # First column is bond index #
+  i_m_from
+  i_m_to
+  i_m_order
+  i_m_from_rep
+  i_m_to_rep
+  :::
+  1 1 2 2 3 3
+  2 1 3 1 3 3
+  3 1 10 1 3 3
+  4 2 6 1 3 3
+  5 2 34 1 3 3
+  6 3 4 2 3 3
+  7 3 35 1 3 3
+  8 4 5 1 3 3
+  9 4 36 1 3 3
+  10 5 6 2 3 3
+  11 5 37 1 3 3
+  12 6 7 1 3 3
+  13 7 8 1 3 3
+  14 7 9 2 3 3
+  15 8 38 1 3 3
+  16 8 39 1 3 3
+  17 9 40 1 3 3
+  18 9 60 1 3 3
+  19 10 11 1 3 3
+  20 10 41 1 3 3
+  21 10 42 1 3 3
+  22 11 12 1 3 3
+  23 11 20 1 3 3
+  24 11 43 1 3 3
+  25 12 13 2 3 3
+  26 12 14 1 3 3
+  27 14 15 1 3 3
+  28 14 18 1 3 3
+  29 15 16 1 3 3
+  30 15 44 1 3 3
+  31 15 45 1 3 3
+  32 16 19 1 3 3
+  33 16 46 1 3 3
+  34 16 47 1 3 3
+  35 17 18 1 3 3
+  36 17 19 1 3 3
+  37 17 48 1 3 3
+  38 17 49 1 3 3
+  39 18 50 1 3 3
+  40 18 51 1 3 3
+  41 19 52 1 3 3
+  42 19 61 1 3 3
+  43 20 21 1 3 3
+  44 21 22 2 3 3
+  45 21 23 2 3 3
+  46 21 24 1 3 3
+  47 24 25 2 3 3
+  48 24 29 1 3 3
+  49 25 26 1 3 3
+  50 25 53 1 3 3
+  51 26 28 2 3 3
+  52 26 54 1 3 3
+  53 27 28 1 3 3
+  54 27 29 2 3 3
+  55 27 33 1 3 3
+  56 28 30 1 3 3
+  57 29 55 1 3 3
+  58 30 31 2 3 3
+  59 30 56 1 3 3
+  60 31 32 1 3 3
+  61 31 57 1 3 3
+  62 32 33 2 3 3
+  63 32 58 1 3 3
+  64 33 59 1 3 3
+  :::
+ } 
+} 
+
+f_m_ct { 
+ s_m_title
+ i_m_stars
+ s_m_entry_id
+ s_m_entry_name
+ s_pdb_PDB_TITLE
+ s_pdb_PDB_ID
+ r_pdb_PDB_CRYST1_a
+ r_pdb_PDB_CRYST1_b
+ r_pdb_PDB_CRYST1_c
+ r_pdb_PDB_CRYST1_alpha
+ r_pdb_PDB_CRYST1_beta
+ r_pdb_PDB_CRYST1_gamma
+ s_pdb_PDB_CRYST1_Space_Group
+ i_pdb_PDB_CRYST1_z
+ s_pdb_PDB_CLASSIFICATION
+ s_pdb_PDB_DEPOSITION_DATE
+ s_pdb_PDB_format_version
+ r_pdb_PDB_R
+ r_pdb_PDB_RESOLUTION
+ s_pdb_PDB_EXPDTA
+ r_pdb_PDB_EXPDTA_TEMPERATURE
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Chains
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1
+ s_ppw_entry_id_backup
+ b_ppw_prepared
+ s_ppw_prepared_with_version
+ b_ppw_assigned_bond_orders
+ b_ppw_added_hydrogens
+ b_ppw_treated_metals
+ b_ppw_created_disulfur
+ i_psp_model_num
+ r_psp_Prime_Coulomb
+ r_psp_Prime_Covalent
+ r_psp_Prime_vdW
+ r_psp_Prime_Solv_GB
+ r_psp_Prime_Lipo
+ r_psp_Prime_Energy
+ s_psp_Prime_Energy_Force_Field
+ s_psp_Prime_Energy_Solvent_Model
+ r_psp_Prime_Hbond
+ r_psp_Prime_Packing
+ r_psp_Prime_SelfCont
+ b_ppw_deleted_far_waters
+ r_epik_Ionization_Penalty
+ r_epik_Ionization_Penalty_Charging
+ r_epik_Ionization_Penalty_Neutral
+ r_epik_State_Penalty
+ r_epik_Charging_Adjusted_Penalty
+ i_epik_Tot_Q
+ i_epik_Tot_abs_Q
+ s_epik_Chemistry_Notes
+ i_m_ct_format
+ :::
+ 1D 
+  0
+  3 
+  Structure 
+  "BOVINE TRYPSIN-INHIBITOR COMPLEX" 
+  1K1L 
+  63.277
+  68.832
+  63.715
+  90
+  90
+  90
+  "P 21 21 21" 
+  4
+  HYDROLASE 
+  25-SEP-01 
+  3.15 
+  0.166999995708466
+  2.5
+  "X-RAY DIFFRACTION" 
+  287
+  A 
+  "1.000000 0.000000 0.000000   0.000000;0.000000 1.000000 0.000000   0.000000;0.000000 0.000000 1.000000   0.000000" 
+  1 
+  1
+  2017-2 
+  1
+  1
+  1
+  1
+  0
+  -6995.33574555458
+  3040.53625820119
+  215.071959013691
+  -889.220839354606
+  -493.852966165823
+  -5336.23182429585
+  OPLS3 
+  VSGB2.1 
+  -156.14618951528
+  -24.7479962593238
+  -32.5363046611152
+  1
+    3.9340 
+    2.5700 
+    1.3640 
+    3.8668 
+  6.43682661736206
+  0
+  2
+  "This compound has an imine and may undergo hydrolysis." 
+  2
+ m_depend[6] { 
+  # First column is dependency index #
+  i_m_depend_dependency
+  s_m_depend_property
+  :::
+  1 10 r_epik_Ionization_Penalty 
+  2 10 r_epik_Ionization_Penalty_Charging 
+  3 10 r_epik_Ionization_Penalty_Neutral 
+  4 10 r_epik_State_Penalty 
+  5 10 r_epik_Charging_Adjusted_Penalty 
+  6 10 i_epik_Tot_Q 
+  :::
+ } 
+ m_atom[60] { 
+  # First column is atom index #
+  i_m_mmod_type
+  r_m_x_coord
+  r_m_y_coord
+  r_m_z_coord
+  i_m_residue_number
+  s_m_chain_name
+  i_m_color
+  r_m_charge1
+  r_m_charge2
+  s_m_pdb_residue_name
+  s_m_pdb_atom_name
+  i_m_atomic_number
+  i_m_formal_charge
+  i_m_representation
+  s_m_color_rgb
+  s_m_label_format
+  i_m_label_color
+  s_m_label_user_text
+  r_m_pdb_occupancy
+  r_m_pdb_tfactor
+  r_psp_Prime_Coulomb
+  r_psp_Prime_Covalent
+  r_psp_Prime_Energy
+  r_psp_Prime_Hbond
+  r_psp_Prime_Lipo
+  r_psp_Prime_Packing
+  r_psp_Prime_SelfCont
+  r_psp_Prime_Solv_GB
+  r_psp_Prime_Solv_SA
+  r_psp_Prime_vdW
+  r_psp_atom_born_radius
+  r_psp_atom_partial_charge
+  r_psp_atom_sgb_radius
+  r_psp_atom_vdw_radius
+  r_psp_ffld_partial_charge
+  r_psp_solvent_exposed_surface_area
+  i_m_pdb_convert_problem
+  i_pdb_PDB_serial
+  i_ppw_het
+  s_ppw_CCD_assignment_status
+  r_epik_H2O_pKa
+  r_epik_H2O_pKa_uncertainty
+  :::
+  1 2 -3.245000 5.748000 20.208000 999 A 104 -0.09469 -0.09469 "FD3 " " C65" 6 0 3 E6E6E6  ""  104 ""  1 26.32 3.008 0.16 5.075 0 -0.814 0 0 1.125 0 1.597 8.97 -0.095 2.002 1.775 -0.0946856827446485 0 4 1637 3 "CCD match"  <> <>
+  2 2 -3.813000 7.028000 20.103000 999 A 104 -0.06306 -0.06306 "FD3 " " C66" 6 0 3 E6E6E6  ""  104 ""  1 26.72 2.428 0.345 4.558 0 -0.775 0 0 1.401 0 1.16 9.022 -0.063 2.002 1.775 -0.0630581703802374 0 4 1638 3 "CCD match"  <> <>
+  3 2 -1.896000 5.564000 19.825000 999 A 104 -0.09931 -0.09931 "FD3 " " C64" 6 0 3 E6E6E6  ""  104 ""  1 21.45 1.304 0.416 3.094 0 -0.83 0 0 1.936 0 0.269 8.636 -0.099 2.002 1.775 -0.0993076598338051 0 4 1639 3 "CCD match"  <> <>
+  4 2 -1.128000 6.645000 19.371000 999 A 104 -0.13289 -0.13289 "FD3 " " C63" 6 0 3 E6E6E6  ""  104 ""  1 18.1 3.77 0.314 5.03 0 -0.975 0 0 2.245 0 -0.323 8.209 -0.133 2.002 1.775 -0.132886106618822 0 4 1640 3 "CCD match"  <> <>
+  5 2 -1.707000 7.924000 19.276000 999 A 104 -0.10332 -0.10332 "FD3 " " C62" 6 0 3 E6E6E6  ""  104 ""  1 23.74 4.213 0.425 6.52 0 -0.939 0 0 2.261 0 0.561 9.749 -0.103 2.002 1.775 -0.103324750187213 0 4 1641 3 "CCD match"  <> <>
+  6 2 -3.056000 8.117000 19.640000 999 A 104 -0.02860 -0.02860 "FD3 " " C61" 6 0 3 E6E6E6  ""  104 ""  1 24.91 -0.677 1.174 1.402 0 -0.778 0 0 1.849 0 -0.166 10.327 -0.029 2.002 1.775 -0.0285955396073635 0 4 1642 3 "CCD match"  <> <>
+  7 2 -3.694000 9.474000 19.544000 999 A 104 0.51287 0.51287 "FD3 " " C25" 6 0 3 E6E6E6  ""  104 ""  1 25.48 -11.224 3.923 -26.983 0 0 0 0 -18.324 0 -1.358 9.463 0.513 2.002 1.875 0.51286747928514 0 4 1643 3 "CCD match"  <> <>
+  8 25 -2.981000 10.491000 19.139000 999 A 38 -0.84549 -0.84549 "FD3 " " N43" 7 0 3 2E2EFF  ""  38 ""  1 25.26 10.57 2.481 34.374 -1.057 0 0 0 20.404 0 1.976 9.44 -0.845 1.865 1.625 -0.845487698703403 0 4 1644 3 "CCD match"  <> <>
+  9 31 -4.956000 9.614000 19.886000 999 A 43 -0.76250 -0.76250 "FD3 " " N54" 7 1 3 5757FF  ""  2 ""  1 26.12 -2.541 2.151 16.758 -0.329 0 0 0 15.525 0 1.952 7.242 -0.762 1.854 1.64 -0.76249576438133 0 4 1645 3 "CCD match"  <> <>
+  10 3 -4.090000 4.560000 20.713000 999 A 104 -0.11606 -0.11606 "FD3 " " C34" 6 0 3 E6E6E6  ""  104 ""  1 28.9 1.709 0.308 1.866 0 -0.838 0 0 1.376 0 -0.687 6.987 -0.116 1.975 1.75 -0.116055770395842 0 4 1646 3 "CCD match"  <> <>
+  11 3 -4.052000 4.382000 22.242000 999 A 104 0.07132 0.07132 "FD3 " " C31" 6 0 3 E6E6E6  ""  104 ""  1 30.06 -0.908 1.653 3.555 0 -0.815 0 0 3.557 0 0.069 6.848 0.071 1.975 1.75 0.0713234085163425 0 4 1647 3 "CCD match"  <> <>
+  12 2 -2.733000 4.759000 22.885000 999 A 104 0.49444 0.49444 "FD3 " " C35" 6 0 3 E6E6E6  ""  104 ""  1 28.62 3.736 2.09 -3.027 0 0 0 0 -10.415 0 1.562 8.245 0.494 2.112 1.875 0.494444999814456 0 4 1648 3 "CCD match"  <> <>
+  13 15 -2.706000 5.896000 23.353000 999 A 70 -0.51886 -0.51886 "FD3 " " O36" 8 0 3 FF2E2E  ""  70 ""  1 26.96 2.441 0.506 14.464 -0.193 0 0 0 9.279 0 2.43 8.291 -0.519 1.678 1.48 -0.518861670423434 0 4 1649 3 "CCD match"    0.655    0.900 
+  14 25 -1.653000 3.922000 22.912000 999 A 43 -0.33861 -0.33861 "FD3 " " N81" 7 0 3 5757FF  "%XF"  2 ""  1 32.12 11.856 1.97 17.812 0 0 0 0 3.776 0 0.21 7.759 -0.339 1.92 1.625 -0.33860874597637 0 4 1650 3 "CCD match"   -2.078    2.000 
+  15 3 -1.595000 2.734000 22.030000 999 A 104 0.03145 0.03145 "FD3 " " C71" 6 0 3 E6E6E6  ""  104 ""  1 35.07 -0.502 1.655 1.45 0 -0.802 0 0 0.604 0 0.496 6.534 0.031 1.975 1.75 0.0314522363647764 0 4 1651 3 "CCD match"  <> <>
+  16 3 -1.119000 1.567000 22.931000 999 A 104 0.02426 0.02426 "FD3 " " C72" 6 0 3 E6E6E6  ""  104 ""  1 33.94 -0.272 1.787 3.238 0 -0.629 0 0 2.774 0 -0.422 4.729 0.024 1.975 1.75 0.0242634797589294 1.746 4 1652 3 "CCD match"  <> <>
+  17 3 0.130000 3.304000 24.376000 999 A 104 0.02426 0.02426 "FD3 " " C74" 6 0 3 E6E6E6  ""  104 ""  1 34.76 -0.421 2.295 2.679 0 -1.104 0 0 2.042 0 -0.134 6.644 0.024 1.975 1.75 0.0242634797589294 0 4 1653 3 "CCD match"  <> <>
+  18 3 -0.372000 4.427000 23.437000 999 A 104 0.03145 0.03145 "FD3 " " C75" 6 0 3 E6E6E6  ""  104 ""  1 34.58 -0.861 1.031 -0.732 0 -1.276 0 0 0.317 0 0.057 7.891 0.031 1.975 1.75 0.0314522363647764 0 4 1654 3 "CCD match"  <> <>
+  19 26 -0.025000 1.937000 23.806000 999 A 43 -0.74494 -0.74494 "FD3 " " N40" 7 0 3 5757FF  ""  2 ""  1 35.13 22.293 1.603 23.458 -0.059 0 0 0 -0.705 0 0.326 5.19 -0.745 2.112 1.65 -0.744939171009587 9.118 4 1655 3 "CCD match"    8.754    2.220 
+  20 39 -5.156000 5.101000 22.893000 999 A 38 -0.53686 -0.53686 "FD3 " " N29" 7 -1 3 2E2EFF  ""  38 ""  1 26.62 15.289 1.446 21.344 -0.216 0 0 0 2.94 0 1.885 6.139 -0.537 1.92 1.625 -0.536858131793841 0 4 1656 3 "CCD match"    9.677    2.220 
+  21 113 -6.016000 4.356000 24.182000 999 A 143 0.91986 0.91986 "FD3 " " S12" 16 0 3 FFFF6B  ""  143 ""  1 22.46 -8.123 2.223 -6.743 0 0 -0.001 0 0.428 0 -1.269 4.599 0.92 2.002 1.775 0.919860414974475 0.633 4 1657 3 "CCD match"  <> <>
+  22 15 -7.070000 5.238000 24.608000 999 A 70 -0.48183 -0.48183 "FD3 " " O32" 8 0 3 FF2E2E  ""  70 ""  1 24.32 -0.593 0.585 -3.275 -0.268 0 0 0 -2.639 0 -0.359 3.608 -0.482 1.678 1.48 -0.481833831744906 14.28 4 1658 3 "CCD match"  <> <>
+  23 15 -6.266000 2.988000 23.875000 999 A 70 -0.48183 -0.48183 "FD3 " " O33" 8 0 3 FF2E2E  ""  70 ""  1 22.22 -0.381 1.172 -3.114 -0.009 0 0 0 -3.934 0 0.039 2.941 -0.482 1.678 1.48 -0.481833831744906 28.663 4 1659 3 "CCD match"  <> <>
+  24 2 -4.759000 4.410000 25.360000 999 A 104 -0.20333 -0.20333 "FD3 " " C2 " 6 0 3 E6E6E6  ""  104 ""  1 23.8 -2.491 0.483 2.184 0 0 -0.001 0 3.043 0 1.151 5.239 -0.203 2.002 1.775 -0.2033280302103 2.66 4 1660 3 "CCD match"  <> <>
+  25 2 -4.471000 5.648000 25.958000 999 A 104 -0.05117 -0.05117 "FD3 " " C3 " 6 0 3 E6E6E6  ""  104 ""  1 28.52 1.846 0.686 3.426 0 -0.975 -0.001 0 0.69 0 1.181 5.746 -0.051 2.002 1.775 -0.0511719354283682 5.574 4 1661 3 "CCD match"  <> <>
+  26 2 -3.443000 5.755000 26.929000 999 A 104 -0.12586 -0.12586 "FD3 " " C4 " 6 0 3 E6E6E6  ""  104 ""  1 27.44 1.087 0.678 2.347 0 -0.913 -0.009 0 1.287 0 0.218 5.15 -0.126 2.002 1.775 -0.125864438658077 7.221 4 1662 3 "CCD match"  <> <>
+  27 2 -3.019000 3.330000 26.677000 999 A 104 -0.05844 -0.05844 "FD3 " " C9 " 6 0 3 E6E6E6  ""  104 ""  1 25.16 -0.285 1.053 2.917 0 0 -0.009 0 0.45 0 1.709 4.857 -0.058 2.002 1.775 -0.0584405654156218 2.914 4 1663 3 "CCD match"  <> <>
+  28 2 -2.710000 4.586000 27.297000 999 A 104 0.00108 0.00108 "FD3 " " C10" 6 0 3 E6E6E6  ""  104 ""  1 25.37 -0.004 1.016 1.895 0 0 -0.009 0 -0.648 0 1.54 5.038 0.001 2.002 1.775 0.00107941880512791 2.66 4 1664 3 "CCD match"  <> <>
+  29 2 -4.054000 3.259000 25.707000 999 A 104 -0.00755 -0.00755 "FD3 " " C1 " 6 0 3 E6E6E6  ""  104 ""  1 22.18 0.117 0.627 1.854 0 -0.518 -0.009 0 0.679 0 0.958 4.501 -0.008 2.002 1.775 -0.00755250641490699 6.207 4 1665 3 "CCD match"  <> <>
+  30 2 -1.668000 4.628000 28.275000 999 A 104 -0.12788 -0.12788 "FD3 " " C5 " 6 0 3 E6E6E6  ""  104 ""  1 28.06 0.409 1.062 2.475 0 -0.739 -0.009 0 1.328 0 0.424 4.446 -0.128 2.002 1.775 -0.127880511411442 6.841 4 1666 3 "CCD match"  <> <>
+  31 2 -0.945000 3.441000 28.625000 999 A 104 -0.10434 -0.10434 "FD3 " " C6 " 6 0 3 E6E6E6  ""  104 ""  1 27.75 0.79 1.068 2.609 0 -0.648 -0.008 0 1.09 0 0.316 4.331 -0.104 2.002 1.775 -0.104336913292491 4.687 4 1667 3 "CCD match"  <> <>
+  32 2 -1.266000 2.211000 28.000000 999 A 104 -0.12864 -0.12864 "FD3 " " C7 " 6 0 3 E6E6E6  ""  104 ""  1 27.37 0.191 0.598 2.039 0 -0.495 -0.008 0 1.418 0 0.335 4.067 -0.129 2.002 1.775 -0.128644296357157 8.234 4 1668 3 "CCD match"  <> <>
+  33 2 -2.291000 2.150000 27.033000 999 A 104 -0.10308 -0.10308 "FD3 " " C8 " 6 0 3 E6E6E6  ""  104 ""  1 25.67 0.535 0.72 2.515 0 -0.435 -0.009 0 1.047 0 0.656 4.169 -0.103 2.002 1.775 -0.103081513615067 7.347 4 1669 3 "CCD match"  <> <>
+  34 41 -4.844965 7.185226 20.379999 999 A 21 0.15100 0.15100 "FD3 " " H66" 1 0 3 FFFFFF  ""  21 ""  <> <> -7.344 0.004 -8.239 0 0 0 0 -2.139 0 1.24 6.86 0.151 1.381 1.21 0.151002914743072 0 <> <> <> <> <> <>
+  35 41 -1.447812 4.582973 19.880804 999 A 21 0.13140 0.13140 "FD3 " " H64" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.085 0.004 -3.684 0 0 0 0 -1.061 0 -0.542 6.438 0.131 1.381 1.21 0.131402675568117 0 <> <> <> <> <> <>
+  36 41 -0.094629 6.495146 19.095161 999 A 21 0.13614 0.13614 "FD3 " " H63" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.38 0.001 -4.774 0 0 0 0 -0.913 0 -0.482 5.597 0.136 1.381 1.21 0.136142636677681 0 <> <> <> <> <> <>
+  37 41 -1.118437 8.758425 18.924248 999 A 21 0.12838 0.12838 "FD3 " " H62" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.856 0 -5.833 0 0 0 0 -2.902 0 -0.075 8.889 0.128 1.381 1.21 0.12837820293102 0 <> <> <> <> <> <>
+  38 43 -1.927122 10.347005 18.858633 999 A 21 0.35081 0.35081 "FD3 " "H431" 1 0 3 FFFFFF  ""  21 ""  <> <> -18.973 0.278 -23.936 0 0 0 0 -5.222 0 -0.019 6.938 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <>  10.508    2.220 
+  39 43 -3.434527 11.491318 19.078353 999 A 21 0.35081 0.35081 "FD3 " "H432" 1 0 3 FFFFFF  ""  21 ""  <> <> -17.767 0.1 -25.36 0 0 0 0 -7.669 0 -0.024 9.791 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <>  10.508    2.220 
+  40 44 -5.534373 8.741404 20.223730 999 A 21 0.32878 0.32878 "FD3 " "HN54" 1 0 3 FFFFFF  ""  21 ""  <> <> -13.897 0.175 -15.747 0 0 0 0 -2.005 0 -0.02 4.633 0.329 0.996 0.25 0.328778442974961 0 <> <> <> <>  10.508    2.220 
+  41 41 -5.141293 4.709574 20.425929 999 A 21 0.07802 0.07802 "FD3 " "H341" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.892 0.057 3.872 0 0 0 0 -0.492 0 5.199 6.072 0.078 1.425 1.25 0.0780220473557997 0 <> <> <> <> <> <>
+  42 41 -3.716581 3.627552 20.264560 999 A 21 0.07802 0.07802 "FD3 " "H342" 1 0 3 FFFFFF  ""  21 ""  <> <> -1.187 0.031 -1.634 0 0 0 0 -0.303 0 -0.175 4.826 0.078 1.425 1.25 0.0780220473557997 1.677 <> <> <> <> <> <>
+  43 41 -4.200907 3.310207 22.439701 999 A 21 0.13133 0.13133 "FD3 " " H31" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.485 -0.016 -2.294 0 0 0 0 -0.429 0 0.636 4.416 0.131 1.425 1.25 0.131326063321341 0.353 <> <> <> <> <> <>
+  44 41 -2.594142 2.536908 21.614223 999 A 21 0.08900 0.08900 "FD3 " "H711" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.374 0.409 -2.007 0 0 0 0 -0.65 0 0.608 6.445 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  45 41 -0.886700 2.920781 21.209376 999 A 21 0.08900 0.08900 "FD3 " "H712" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.575 0.317 0.415 0 0 0 0 -0.275 0 0.948 4.908 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  46 41 -1.952840 1.228532 23.563575 999 A 21 0.06872 0.06872 "FD3 " "H721" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.334 0.147 0.258 0 0 0 0 -0.024 0 -0.2 3.185 0.069 1.425 1.25 0.0687173971124257 11.737 <> <> <> <> <> <>
+  47 41 -0.775307 0.733660 22.300587 999 A 21 0.06872 0.06872 "FD3 " "H722" 1 0 3 FFFFFF  ""  21 ""  <> <> 1.099 0.147 0.788 0 0 0 0 -0.24 0 -0.218 3.122 0.069 1.425 1.25 0.0687173971124257 8.736 <> <> <> <> <> <>
+  48 41 1.199350 3.452835 24.586566 999 A 21 0.06872 0.06872 "FD3 " "H741" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.453 0.154 -0.388 0 0 0 0 -0.97 0 -0.025 5.798 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  49 41 -0.436770 3.333237 25.318293 999 A 21 0.06872 0.06872 "FD3 " "H742" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.003 0.141 -0.535 0 0 0 0 -0.726 0 0.053 5.118 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  50 41 0.321771 4.604991 22.602134 999 A 21 0.08900 0.08900 "FD3 " "H751" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.554 0.368 -1.349 0 0 0 0 -1.371 0 2.209 7.606 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  51 41 -0.543447 5.369039 23.978450 999 A 21 0.08900 0.08900 "FD3 " "H752" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.32 0.456 -3.848 0 0 0 0 -0.845 0 -0.14 6.539 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  52 41 -5.033998 6.526423 25.679062 999 A 21 0.15787 0.15787 "FD3 " " H3 " 1 0 3 FFFFFF  ""  21 ""  <> <> -3.857 0.001 -3.398 0 0 0 0 -1.748 0 2.206 5.364 0.158 1.381 1.21 0.157869897944689 0 <> <> <> <> <> <>
+  53 41 -3.223333 6.711571 27.379686 999 A 21 0.14138 0.14138 "FD3 " " H4 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.935 0.018 -2.253 0 0 0 0 -0.481 0 0.145 3.997 0.141 1.381 1.21 0.141378492131111 1.027 <> <> <> <> <> <>
+  54 41 -4.295225 2.316211 25.238642 999 A 21 0.13890 0.13890 "FD3 " " H1 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.279 0.008 -1.458 0 0 0 0 -0.126 0 -0.061 3.001 0.139 1.381 1.21 0.13890143720908 6.163 <> <> <> <> <> <>
+  55 41 -1.418512 5.560933 28.758520 999 A 21 0.13849 0.13849 "FD3 " " H5 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.142 0.008 -1.497 0 0 0 0 -0.102 0 -0.261 3.01 0.138 1.381 1.21 0.138494261414827 6.078 <> <> <> <> <> <>
+  56 41 -0.158052 3.486000 29.363301 999 A 21 0.13616 0.13616 "FD3 " " H6 " 1 0 3 FFFFFF  ""  21 ""  <> <> 0.043 0 -1.602 0 0 0 0 -1.27 0 -0.375 3.395 0.136 1.381 1.21 0.136156744857567 0 <> <> <> <> <> <>
+  57 41 -0.724949 1.314138 28.263255 999 A 21 0.13664 0.13664 "FD3 " " H7 " 1 0 3 FFFFFF  ""  21 ""  <> <> 1.592 0 -0.369 0 0 0 0 -1.703 0 -0.258 2.952 0.137 1.381 1.21 0.136635189515065 18.576 <> <> <> <> <> <>
+  58 41 -2.525671 1.207601 26.560545 999 A 21 0.13601 0.13601 "FD3 " " H8 " 1 0 3 FFFFFF  ""  21 ""  <> <> -0.142 0.007 -0.882 0 0 0 0 -0.579 0 -0.167 2.9 0.136 1.381 1.21 0.136005796766166 13.953 <> <> <> <> <> <>
+  59 44 -5.433298 10.603707 19.834355 999 A 21 0.00000 0.00000 "FD3 " "HN54" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>  10.508    2.220 
+  60 43 -0.047373 1.307052 24.707479 999 A 21 0.00000 0.00000 "FD3 " "HN40" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
+  :::
+ } 
+ m_bond[63] { 
+  # First column is bond index #
+  i_m_from
+  i_m_to
+  i_m_order
+  i_m_from_rep
+  i_m_to_rep
+  :::
+  1 1 2 2 3 3
+  2 1 3 1 3 3
+  3 1 10 1 3 3
+  4 2 6 1 3 3
+  5 2 34 1 3 3
+  6 3 4 2 3 3
+  7 3 35 1 3 3
+  8 4 5 1 3 3
+  9 4 36 1 3 3
+  10 5 6 2 3 3
+  11 5 37 1 3 3
+  12 6 7 1 3 3
+  13 7 8 1 3 3
+  14 7 9 2 3 3
+  15 8 38 1 3 3
+  16 8 39 1 3 3
+  17 9 40 1 3 3
+  18 9 59 1 3 3
+  19 10 11 1 3 3
+  20 10 41 1 3 3
+  21 10 42 1 3 3
+  22 11 12 1 3 3
+  23 11 20 1 3 3
+  24 11 43 1 3 3
+  25 12 13 2 3 3
+  26 12 14 1 3 3
+  27 14 15 1 3 3
+  28 14 18 1 3 3
+  29 15 16 1 3 3
+  30 15 44 1 3 3
+  31 15 45 1 3 3
+  32 16 19 1 3 3
+  33 16 46 1 3 3
+  34 16 47 1 3 3
+  35 17 18 1 3 3
+  36 17 19 1 3 3
+  37 17 48 1 3 3
+  38 17 49 1 3 3
+  39 18 50 1 3 3
+  40 18 51 1 3 3
+  41 19 60 1 3 3
+  42 20 21 1 3 3
+  43 21 22 2 3 3
+  44 21 23 2 3 3
+  45 21 24 1 3 3
+  46 24 25 2 3 3
+  47 24 29 1 3 3
+  48 25 26 1 3 3
+  49 25 52 1 3 3
+  50 26 28 2 3 3
+  51 26 53 1 3 3
+  52 27 28 1 3 3
+  53 27 29 2 3 3
+  54 27 33 1 3 3
+  55 28 30 1 3 3
+  56 29 54 1 3 3
+  57 30 31 2 3 3
+  58 30 55 1 3 3
+  59 31 32 1 3 3
+  60 31 56 1 3 3
+  61 32 33 2 3 3
+  62 32 57 1 3 3
+  63 33 58 1 3 3
+  :::
+ } 
+} 
+
+f_m_ct { 
+ s_m_title
+ i_m_stars
+ s_m_entry_id
+ s_m_entry_name
+ s_pdb_PDB_TITLE
+ s_pdb_PDB_ID
+ r_pdb_PDB_CRYST1_a
+ r_pdb_PDB_CRYST1_b
+ r_pdb_PDB_CRYST1_c
+ r_pdb_PDB_CRYST1_alpha
+ r_pdb_PDB_CRYST1_beta
+ r_pdb_PDB_CRYST1_gamma
+ s_pdb_PDB_CRYST1_Space_Group
+ i_pdb_PDB_CRYST1_z
+ s_pdb_PDB_CLASSIFICATION
+ s_pdb_PDB_DEPOSITION_DATE
+ s_pdb_PDB_format_version
+ r_pdb_PDB_R
+ r_pdb_PDB_RESOLUTION
+ s_pdb_PDB_EXPDTA
+ r_pdb_PDB_EXPDTA_TEMPERATURE
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Chains
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1
+ s_ppw_entry_id_backup
+ b_ppw_prepared
+ s_ppw_prepared_with_version
+ b_ppw_assigned_bond_orders
+ b_ppw_added_hydrogens
+ b_ppw_treated_metals
+ b_ppw_created_disulfur
+ i_psp_model_num
+ r_psp_Prime_Coulomb
+ r_psp_Prime_Covalent
+ r_psp_Prime_vdW
+ r_psp_Prime_Solv_GB
+ r_psp_Prime_Lipo
+ r_psp_Prime_Energy
+ s_psp_Prime_Energy_Force_Field
+ s_psp_Prime_Energy_Solvent_Model
+ r_psp_Prime_Hbond
+ r_psp_Prime_Packing
+ r_psp_Prime_SelfCont
+ b_ppw_deleted_far_waters
+ r_epik_Ionization_Penalty
+ r_epik_Ionization_Penalty_Charging
+ r_epik_Ionization_Penalty_Neutral
+ r_epik_State_Penalty
+ r_epik_Charging_Adjusted_Penalty
+ i_epik_Tot_Q
+ i_epik_Tot_abs_Q
+ s_epik_Chemistry_Notes
+ i_m_ct_format
+ :::
+ 1D 
+  0
+  3 
+  Structure 
+  "BOVINE TRYPSIN-INHIBITOR COMPLEX" 
+  1K1L 
+  63.277
+  68.832
+  63.715
+  90
+  90
+  90
+  "P 21 21 21" 
+  4
+  HYDROLASE 
+  25-SEP-01 
+  3.15 
+  0.166999995708466
+  2.5
+  "X-RAY DIFFRACTION" 
+  287
+  A 
+  "1.000000 0.000000 0.000000   0.000000;0.000000 1.000000 0.000000   0.000000;0.000000 0.000000 1.000000   0.000000" 
+  1 
+  1
+  2017-2 
+  1
+  1
+  1
+  1
+  0
+  -6995.33574555458
+  3040.53625820119
+  215.071959013691
+  -889.220839354606
+  -493.852966165823
+  -5336.23182429585
+  OPLS3 
+  VSGB2.1 
+  -156.14618951528
+  -24.7479962593238
+  -32.5363046611152
+  1
+    3.8472 
+    0.1413 
+    3.7059 
+    4.0659 
+  4.2071864661917
+  1
+  1
+  "This compound has an imine and may undergo hydrolysis." 
+  2
+ m_depend[6] { 
+  # First column is dependency index #
+  i_m_depend_dependency
+  s_m_depend_property
+  :::
+  1 10 r_epik_Ionization_Penalty 
+  2 10 r_epik_Ionization_Penalty_Charging 
+  3 10 r_epik_Ionization_Penalty_Neutral 
+  4 10 r_epik_State_Penalty 
+  5 10 r_epik_Charging_Adjusted_Penalty 
+  6 10 i_epik_Tot_Q 
+  :::
+ } 
+ m_atom[61] { 
+  # First column is atom index #
+  i_m_mmod_type
+  r_m_x_coord
+  r_m_y_coord
+  r_m_z_coord
+  i_m_residue_number
+  s_m_chain_name
+  i_m_color
+  r_m_charge1
+  r_m_charge2
+  s_m_pdb_residue_name
+  s_m_pdb_atom_name
+  i_m_atomic_number
+  i_m_formal_charge
+  i_m_representation
+  s_m_color_rgb
+  s_m_label_format
+  i_m_label_color
+  s_m_label_user_text
+  r_m_pdb_occupancy
+  r_m_pdb_tfactor
+  r_psp_Prime_Coulomb
+  r_psp_Prime_Covalent
+  r_psp_Prime_Energy
+  r_psp_Prime_Hbond
+  r_psp_Prime_Lipo
+  r_psp_Prime_Packing
+  r_psp_Prime_SelfCont
+  r_psp_Prime_Solv_GB
+  r_psp_Prime_Solv_SA
+  r_psp_Prime_vdW
+  r_psp_atom_born_radius
+  r_psp_atom_partial_charge
+  r_psp_atom_sgb_radius
+  r_psp_atom_vdw_radius
+  r_psp_ffld_partial_charge
+  r_psp_solvent_exposed_surface_area
+  i_m_pdb_convert_problem
+  i_pdb_PDB_serial
+  i_ppw_het
+  s_ppw_CCD_assignment_status
+  r_epik_H2O_pKa
+  r_epik_H2O_pKa_uncertainty
+  :::
+  1 2 -3.245000 5.748000 20.208000 999 A 104 -0.09469 -0.09469 "FD3 " " C65" 6 0 3 E6E6E6  ""  104 ""  1 26.32 3.008 0.16 5.075 0 -0.814 0 0 1.125 0 1.597 8.97 -0.095 2.002 1.775 -0.0946856827446485 0 4 1637 3 "CCD match"  <> <>
+  2 2 -3.813000 7.028000 20.103000 999 A 104 -0.06306 -0.06306 "FD3 " " C66" 6 0 3 E6E6E6  ""  104 ""  1 26.72 2.428 0.345 4.558 0 -0.775 0 0 1.401 0 1.16 9.022 -0.063 2.002 1.775 -0.0630581703802374 0 4 1638 3 "CCD match"  <> <>
+  3 2 -1.896000 5.564000 19.825000 999 A 104 -0.09931 -0.09931 "FD3 " " C64" 6 0 3 E6E6E6  ""  104 ""  1 21.45 1.304 0.416 3.094 0 -0.83 0 0 1.936 0 0.269 8.636 -0.099 2.002 1.775 -0.0993076598338051 0 4 1639 3 "CCD match"  <> <>
+  4 2 -1.128000 6.645000 19.371000 999 A 104 -0.13289 -0.13289 "FD3 " " C63" 6 0 3 E6E6E6  ""  104 ""  1 18.1 3.77 0.314 5.03 0 -0.975 0 0 2.245 0 -0.323 8.209 -0.133 2.002 1.775 -0.132886106618822 0 4 1640 3 "CCD match"  <> <>
+  5 2 -1.707000 7.924000 19.276000 999 A 104 -0.10332 -0.10332 "FD3 " " C62" 6 0 3 E6E6E6  ""  104 ""  1 23.74 4.213 0.425 6.52 0 -0.939 0 0 2.261 0 0.561 9.749 -0.103 2.002 1.775 -0.103324750187213 0 4 1641 3 "CCD match"  <> <>
+  6 2 -3.056000 8.117000 19.640000 999 A 104 -0.02860 -0.02860 "FD3 " " C61" 6 0 3 E6E6E6  ""  104 ""  1 24.91 -0.677 1.174 1.402 0 -0.778 0 0 1.849 0 -0.166 10.327 -0.029 2.002 1.775 -0.0285955396073635 0 4 1642 3 "CCD match"  <> <>
+  7 2 -3.694000 9.474000 19.544000 999 A 104 0.51287 0.51287 "FD3 " " C25" 6 0 3 E6E6E6  ""  104 ""  1 25.48 -11.224 3.923 -26.983 0 0 0 0 -18.324 0 -1.358 9.463 0.513 2.002 1.875 0.51286747928514 0 4 1643 3 "CCD match"  <> <>
+  8 25 -2.981000 10.491000 19.139000 999 A 38 -0.84549 -0.84549 "FD3 " " N43" 7 0 3 2E2EFF  ""  38 ""  1 25.26 10.57 2.481 34.374 -1.057 0 0 0 20.404 0 1.976 9.44 -0.845 1.865 1.625 -0.845487698703403 0 4 1644 3 "CCD match"   10.508    2.220 
+  9 25 -4.956000 9.614000 19.886000 999 A 43 -0.76250 -0.76250 "FD3 " " N54" 7 0 3 5757FF  ""  2 ""  1 26.12 -2.541 2.151 16.758 -0.329 0 0 0 15.525 0 1.952 7.242 -0.762 1.854 1.64 -0.76249576438133 0 4 1645 3 "CCD match"  <> <>
+  10 3 -4.090000 4.560000 20.713000 999 A 104 -0.11606 -0.11606 "FD3 " " C34" 6 0 3 E6E6E6  ""  104 ""  1 28.9 1.709 0.308 1.866 0 -0.838 0 0 1.376 0 -0.687 6.987 -0.116 1.975 1.75 -0.116055770395842 0 4 1646 3 "CCD match"  <> <>
+  11 3 -4.052000 4.382000 22.242000 999 A 104 0.07132 0.07132 "FD3 " " C31" 6 0 3 E6E6E6  ""  104 ""  1 30.06 -0.908 1.653 3.555 0 -0.815 0 0 3.557 0 0.069 6.848 0.071 1.975 1.75 0.0713234085163425 0 4 1647 3 "CCD match"  <> <>
+  12 2 -2.733000 4.759000 22.885000 999 A 104 0.49444 0.49444 "FD3 " " C35" 6 0 3 E6E6E6  ""  104 ""  1 28.62 3.736 2.09 -3.027 0 0 0 0 -10.415 0 1.562 8.245 0.494 2.112 1.875 0.494444999814456 0 4 1648 3 "CCD match"  <> <>
+  13 15 -2.706000 5.896000 23.353000 999 A 70 -0.51886 -0.51886 "FD3 " " O36" 8 0 3 FF2E2E  ""  70 ""  1 26.96 2.441 0.506 14.464 -0.193 0 0 0 9.279 0 2.43 8.291 -0.519 1.678 1.48 -0.518861670423434 0 4 1649 3 "CCD match"  <> <>
+  14 25 -1.653000 3.922000 22.912000 999 A 43 -0.33861 -0.33861 "FD3 " " N81" 7 0 3 5757FF  "%XF"  2 ""  1 32.12 11.856 1.97 17.812 0 0 0 0 3.776 0 0.21 7.759 -0.339 1.92 1.625 -0.33860874597637 0 4 1650 3 "CCD match"  <> <>
+  15 3 -1.595000 2.734000 22.030000 999 A 104 0.03145 0.03145 "FD3 " " C71" 6 0 3 E6E6E6  ""  104 ""  1 35.07 -0.502 1.655 1.45 0 -0.802 0 0 0.604 0 0.496 6.534 0.031 1.975 1.75 0.0314522363647764 0 4 1651 3 "CCD match"  <> <>
+  16 3 -1.119000 1.567000 22.931000 999 A 104 0.02426 0.02426 "FD3 " " C72" 6 0 3 E6E6E6  ""  104 ""  1 33.94 -0.272 1.787 3.238 0 -0.629 0 0 2.774 0 -0.422 4.729 0.024 1.975 1.75 0.0242634797589294 1.746 4 1652 3 "CCD match"  <> <>
+  17 3 0.130000 3.304000 24.376000 999 A 104 0.02426 0.02426 "FD3 " " C74" 6 0 3 E6E6E6  ""  104 ""  1 34.76 -0.421 2.295 2.679 0 -1.104 0 0 2.042 0 -0.134 6.644 0.024 1.975 1.75 0.0242634797589294 0 4 1653 3 "CCD match"  <> <>
+  18 3 -0.372000 4.427000 23.437000 999 A 104 0.03145 0.03145 "FD3 " " C75" 6 0 3 E6E6E6  ""  104 ""  1 34.58 -0.861 1.031 -0.732 0 -1.276 0 0 0.317 0 0.057 7.891 0.031 1.975 1.75 0.0314522363647764 0 4 1654 3 "CCD match"  <> <>
+  19 32 -0.025000 1.937000 23.806000 999 A 43 -0.74494 -0.74494 "FD3 " " N40" 7 1 3 5757FF  ""  2 ""  1 35.13 22.293 1.603 23.458 -0.059 0 0 0 -0.705 0 0.326 5.19 -0.745 2.112 1.65 -0.744939171009587 9.118 4 1655 3 "CCD match"  <> <>
+  20 25 -5.156000 5.101000 22.893000 999 A 38 -0.53686 -0.53686 "FD3 " " N29" 7 0 3 2E2EFF  ""  38 ""  1 26.62 15.289 1.446 21.344 -0.216 0 0 0 2.94 0 1.885 6.139 -0.537 1.92 1.625 -0.536858131793841 0 4 1656 3 "CCD match"  <> <>
+  21 113 -6.016000 4.356000 24.182000 999 A 143 0.91986 0.91986 "FD3 " " S12" 16 0 3 FFFF6B  ""  143 ""  1 22.46 -8.123 2.223 -6.743 0 0 -0.001 0 0.428 0 -1.269 4.599 0.92 2.002 1.775 0.919860414974475 0.633 4 1657 3 "CCD match"  <> <>
+  22 15 -7.070000 5.238000 24.608000 999 A 70 -0.48183 -0.48183 "FD3 " " O32" 8 0 3 FF2E2E  ""  70 ""  1 24.32 -0.593 0.585 -3.275 -0.268 0 0 0 -2.639 0 -0.359 3.608 -0.482 1.678 1.48 -0.481833831744906 14.28 4 1658 3 "CCD match"  <> <>
+  23 15 -6.266000 2.988000 23.875000 999 A 70 -0.48183 -0.48183 "FD3 " " O33" 8 0 3 FF2E2E  ""  70 ""  1 22.22 -0.381 1.172 -3.114 -0.009 0 0 0 -3.934 0 0.039 2.941 -0.482 1.678 1.48 -0.481833831744906 28.663 4 1659 3 "CCD match"  <> <>
+  24 2 -4.759000 4.410000 25.360000 999 A 104 -0.20333 -0.20333 "FD3 " " C2 " 6 0 3 E6E6E6  ""  104 ""  1 23.8 -2.491 0.483 2.184 0 0 -0.001 0 3.043 0 1.151 5.239 -0.203 2.002 1.775 -0.2033280302103 2.66 4 1660 3 "CCD match"  <> <>
+  25 2 -4.471000 5.648000 25.958000 999 A 104 -0.05117 -0.05117 "FD3 " " C3 " 6 0 3 E6E6E6  ""  104 ""  1 28.52 1.846 0.686 3.426 0 -0.975 -0.001 0 0.69 0 1.181 5.746 -0.051 2.002 1.775 -0.0511719354283682 5.574 4 1661 3 "CCD match"  <> <>
+  26 2 -3.443000 5.755000 26.929000 999 A 104 -0.12586 -0.12586 "FD3 " " C4 " 6 0 3 E6E6E6  ""  104 ""  1 27.44 1.087 0.678 2.347 0 -0.913 -0.009 0 1.287 0 0.218 5.15 -0.126 2.002 1.775 -0.125864438658077 7.221 4 1662 3 "CCD match"  <> <>
+  27 2 -3.019000 3.330000 26.677000 999 A 104 -0.05844 -0.05844 "FD3 " " C9 " 6 0 3 E6E6E6  ""  104 ""  1 25.16 -0.285 1.053 2.917 0 0 -0.009 0 0.45 0 1.709 4.857 -0.058 2.002 1.775 -0.0584405654156218 2.914 4 1663 3 "CCD match"  <> <>
+  28 2 -2.710000 4.586000 27.297000 999 A 104 0.00108 0.00108 "FD3 " " C10" 6 0 3 E6E6E6  ""  104 ""  1 25.37 -0.004 1.016 1.895 0 0 -0.009 0 -0.648 0 1.54 5.038 0.001 2.002 1.775 0.00107941880512791 2.66 4 1664 3 "CCD match"  <> <>
+  29 2 -4.054000 3.259000 25.707000 999 A 104 -0.00755 -0.00755 "FD3 " " C1 " 6 0 3 E6E6E6  ""  104 ""  1 22.18 0.117 0.627 1.854 0 -0.518 -0.009 0 0.679 0 0.958 4.501 -0.008 2.002 1.775 -0.00755250641490699 6.207 4 1665 3 "CCD match"  <> <>
+  30 2 -1.668000 4.628000 28.275000 999 A 104 -0.12788 -0.12788 "FD3 " " C5 " 6 0 3 E6E6E6  ""  104 ""  1 28.06 0.409 1.062 2.475 0 -0.739 -0.009 0 1.328 0 0.424 4.446 -0.128 2.002 1.775 -0.127880511411442 6.841 4 1666 3 "CCD match"  <> <>
+  31 2 -0.945000 3.441000 28.625000 999 A 104 -0.10434 -0.10434 "FD3 " " C6 " 6 0 3 E6E6E6  ""  104 ""  1 27.75 0.79 1.068 2.609 0 -0.648 -0.008 0 1.09 0 0.316 4.331 -0.104 2.002 1.775 -0.104336913292491 4.687 4 1667 3 "CCD match"  <> <>
+  32 2 -1.266000 2.211000 28.000000 999 A 104 -0.12864 -0.12864 "FD3 " " C7 " 6 0 3 E6E6E6  ""  104 ""  1 27.37 0.191 0.598 2.039 0 -0.495 -0.008 0 1.418 0 0.335 4.067 -0.129 2.002 1.775 -0.128644296357157 8.234 4 1668 3 "CCD match"  <> <>
+  33 2 -2.291000 2.150000 27.033000 999 A 104 -0.10308 -0.10308 "FD3 " " C8 " 6 0 3 E6E6E6  ""  104 ""  1 25.67 0.535 0.72 2.515 0 -0.435 -0.009 0 1.047 0 0.656 4.169 -0.103 2.002 1.775 -0.103081513615067 7.347 4 1669 3 "CCD match"  <> <>
+  34 41 -4.844965 7.185226 20.379999 999 A 21 0.15100 0.15100 "FD3 " " H66" 1 0 3 FFFFFF  ""  21 ""  <> <> -7.344 0.004 -8.239 0 0 0 0 -2.139 0 1.24 6.86 0.151 1.381 1.21 0.151002914743072 0 <> <> <> <> <> <>
+  35 41 -1.447812 4.582973 19.880804 999 A 21 0.13140 0.13140 "FD3 " " H64" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.085 0.004 -3.684 0 0 0 0 -1.061 0 -0.542 6.438 0.131 1.381 1.21 0.131402675568117 0 <> <> <> <> <> <>
+  36 41 -0.094629 6.495146 19.095161 999 A 21 0.13614 0.13614 "FD3 " " H63" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.38 0.001 -4.774 0 0 0 0 -0.913 0 -0.482 5.597 0.136 1.381 1.21 0.136142636677681 0 <> <> <> <> <> <>
+  37 41 -1.118437 8.758425 18.924248 999 A 21 0.12838 0.12838 "FD3 " " H62" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.856 0 -5.833 0 0 0 0 -2.902 0 -0.075 8.889 0.128 1.381 1.21 0.12837820293102 0 <> <> <> <> <> <>
+  38 43 -1.927122 10.347005 18.858633 999 A 21 0.35081 0.35081 "FD3 " "H432" 1 0 3 FFFFFF  ""  21 ""  <> <> -17.767 0.1 -25.36 0 0 0 0 -7.669 0 -0.024 9.791 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <> <> <>
+  39 43 -5.534373 8.741404 20.223730 999 A 21 0.32878 0.32878 "FD3 " "HN54" 1 0 3 FFFFFF  ""  21 ""  <> <> -13.897 0.175 -15.747 0 0 0 0 -2.005 0 -0.02 4.633 0.329 0.996 0.25 0.328778442974961 0 <> <> <> <> <> <>
+  40 41 -5.141293 4.709574 20.425929 999 A 21 0.07802 0.07802 "FD3 " "H341" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.892 0.057 3.872 0 0 0 0 -0.492 0 5.199 6.072 0.078 1.425 1.25 0.0780220473557997 0 <> <> <> <> <> <>
+  41 41 -3.716581 3.627552 20.264560 999 A 21 0.07802 0.07802 "FD3 " "H342" 1 0 3 FFFFFF  ""  21 ""  <> <> -1.187 0.031 -1.634 0 0 0 0 -0.303 0 -0.175 4.826 0.078 1.425 1.25 0.0780220473557997 1.677 <> <> <> <> <> <>
+  42 41 -4.200907 3.310207 22.439701 999 A 21 0.13133 0.13133 "FD3 " " H31" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.485 -0.016 -2.294 0 0 0 0 -0.429 0 0.636 4.416 0.131 1.425 1.25 0.131326063321341 0.353 <> <> <> <> <> <>
+  43 41 -2.594142 2.536908 21.614223 999 A 21 0.08900 0.08900 "FD3 " "H711" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.374 0.409 -2.007 0 0 0 0 -0.65 0 0.608 6.445 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  44 41 -0.886700 2.920781 21.209376 999 A 21 0.08900 0.08900 "FD3 " "H712" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.575 0.317 0.415 0 0 0 0 -0.275 0 0.948 4.908 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  45 41 -1.952840 1.228532 23.563575 999 A 21 0.06872 0.06872 "FD3 " "H721" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.334 0.147 0.258 0 0 0 0 -0.024 0 -0.2 3.185 0.069 1.425 1.25 0.0687173971124257 11.737 <> <> <> <> <> <>
+  46 41 -0.775307 0.733660 22.300587 999 A 21 0.06872 0.06872 "FD3 " "H722" 1 0 3 FFFFFF  ""  21 ""  <> <> 1.099 0.147 0.788 0 0 0 0 -0.24 0 -0.218 3.122 0.069 1.425 1.25 0.0687173971124257 8.736 <> <> <> <> <> <>
+  47 41 1.199350 3.452835 24.586566 999 A 21 0.06872 0.06872 "FD3 " "H741" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.453 0.154 -0.388 0 0 0 0 -0.97 0 -0.025 5.798 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  48 41 -0.436770 3.333237 25.318293 999 A 21 0.06872 0.06872 "FD3 " "H742" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.003 0.141 -0.535 0 0 0 0 -0.726 0 0.053 5.118 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  49 41 0.321771 4.604991 22.602134 999 A 21 0.08900 0.08900 "FD3 " "H751" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.554 0.368 -1.349 0 0 0 0 -1.371 0 2.209 7.606 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  50 41 -0.543447 5.369039 23.978450 999 A 21 0.08900 0.08900 "FD3 " "H752" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.32 0.456 -3.848 0 0 0 0 -0.845 0 -0.14 6.539 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  51 44 -0.047373 1.307052 24.707479 999 A 21 0.38057 0.38057 "FD3 " "HN40" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.085 0.032 -1.773 0 0 0 0 1.286 0 -0.006 3.417 0.381 0.996 0.25 0.380568594381016 0 <> <> <> <>   8.370    0.670 
+  52 43 -5.324833 6.165399 22.672659 999 A 21 0.28657 0.28657 "FD3 " "HN29" 1 0 3 FFFFFF  ""  21 ""  <> <> -12.883 0.482 -12.796 0 0 0 0 -0.377 0 -0.019 5.068 0.287 0.996 0.25 0.286568221656303 0 <> <> <> <>   9.541    2.220 
+  53 41 -5.033998 6.526423 25.679062 999 A 21 0.15787 0.15787 "FD3 " " H3 " 1 0 3 FFFFFF  ""  21 ""  <> <> -3.857 0.001 -3.398 0 0 0 0 -1.748 0 2.206 5.364 0.158 1.381 1.21 0.157869897944689 0 <> <> <> <> <> <>
+  54 41 -3.223333 6.711571 27.379686 999 A 21 0.14138 0.14138 "FD3 " " H4 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.935 0.018 -2.253 0 0 0 0 -0.481 0 0.145 3.997 0.141 1.381 1.21 0.141378492131111 1.027 <> <> <> <> <> <>
+  55 41 -4.295225 2.316211 25.238642 999 A 21 0.13890 0.13890 "FD3 " " H1 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.279 0.008 -1.458 0 0 0 0 -0.126 0 -0.061 3.001 0.139 1.381 1.21 0.13890143720908 6.163 <> <> <> <> <> <>
+  56 41 -1.418512 5.560933 28.758520 999 A 21 0.13849 0.13849 "FD3 " " H5 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.142 0.008 -1.497 0 0 0 0 -0.102 0 -0.261 3.01 0.138 1.381 1.21 0.138494261414827 6.078 <> <> <> <> <> <>
+  57 41 -0.158052 3.486000 29.363301 999 A 21 0.13616 0.13616 "FD3 " " H6 " 1 0 3 FFFFFF  ""  21 ""  <> <> 0.043 0 -1.602 0 0 0 0 -1.27 0 -0.375 3.395 0.136 1.381 1.21 0.136156744857567 0 <> <> <> <> <> <>
+  58 41 -0.724949 1.314138 28.263255 999 A 21 0.13664 0.13664 "FD3 " " H7 " 1 0 3 FFFFFF  ""  21 ""  <> <> 1.592 0 -0.369 0 0 0 0 -1.703 0 -0.258 2.952 0.137 1.381 1.21 0.136635189515065 18.576 <> <> <> <> <> <>
+  59 41 -2.525671 1.207601 26.560545 999 A 21 0.13601 0.13601 "FD3 " " H8 " 1 0 3 FFFFFF  ""  21 ""  <> <> -0.142 0.007 -0.882 0 0 0 0 -0.579 0 -0.167 2.9 0.136 1.381 1.21 0.136005796766166 13.953 <> <> <> <> <> <>
+  60 43 -5.433298 10.603707 19.834355 999 A 21 0.00000 0.00000 "FD3 " "HN54" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
+  61 44 0.930282 1.791236 23.280464 999 A 21 0.00000 0.00000 "FD3 " "HN40" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>   8.370    0.670 
+  :::
+ } 
+ m_bond[64] { 
+  # First column is bond index #
+  i_m_from
+  i_m_to
+  i_m_order
+  i_m_from_rep
+  i_m_to_rep
+  :::
+  1 1 2 2 3 3
+  2 1 3 1 3 3
+  3 1 10 1 3 3
+  4 2 6 1 3 3
+  5 2 34 1 3 3
+  6 3 4 2 3 3
+  7 3 35 1 3 3
+  8 4 5 1 3 3
+  9 4 36 1 3 3
+  10 5 6 2 3 3
+  11 5 37 1 3 3
+  12 6 7 1 3 3
+  13 7 8 2 3 3
+  14 7 9 1 3 3
+  15 8 38 1 3 3
+  16 9 39 1 3 3
+  17 9 60 1 3 3
+  18 10 11 1 3 3
+  19 10 40 1 3 3
+  20 10 41 1 3 3
+  21 11 12 1 3 3
+  22 11 20 1 3 3
+  23 11 42 1 3 3
+  24 12 13 2 3 3
+  25 12 14 1 3 3
+  26 14 15 1 3 3
+  27 14 18 1 3 3
+  28 15 16 1 3 3
+  29 15 43 1 3 3
+  30 15 44 1 3 3
+  31 16 19 1 3 3
+  32 16 45 1 3 3
+  33 16 46 1 3 3
+  34 17 18 1 3 3
+  35 17 19 1 3 3
+  36 17 47 1 3 3
+  37 17 48 1 3 3
+  38 18 49 1 3 3
+  39 18 50 1 3 3
+  40 19 51 1 3 3
+  41 19 61 1 3 3
+  42 20 21 1 3 3
+  43 20 52 1 3 3
+  44 21 22 2 3 3
+  45 21 23 2 3 3
+  46 21 24 1 3 3
+  47 24 25 2 3 3
+  48 24 29 1 3 3
+  49 25 26 1 3 3
+  50 25 53 1 3 3
+  51 26 28 2 3 3
+  52 26 54 1 3 3
+  53 27 28 1 3 3
+  54 27 29 2 3 3
+  55 27 33 1 3 3
+  56 28 30 1 3 3
+  57 29 55 1 3 3
+  58 30 31 2 3 3
+  59 30 56 1 3 3
+  60 31 32 1 3 3
+  61 31 57 1 3 3
+  62 32 33 2 3 3
+  63 32 58 1 3 3
+  64 33 59 1 3 3
+  :::
+ } 
+} 
+
+f_m_ct { 
+ s_m_title
+ i_m_stars
+ s_m_entry_id
+ s_m_entry_name
+ s_pdb_PDB_TITLE
+ s_pdb_PDB_ID
+ r_pdb_PDB_CRYST1_a
+ r_pdb_PDB_CRYST1_b
+ r_pdb_PDB_CRYST1_c
+ r_pdb_PDB_CRYST1_alpha
+ r_pdb_PDB_CRYST1_beta
+ r_pdb_PDB_CRYST1_gamma
+ s_pdb_PDB_CRYST1_Space_Group
+ i_pdb_PDB_CRYST1_z
+ s_pdb_PDB_CLASSIFICATION
+ s_pdb_PDB_DEPOSITION_DATE
+ s_pdb_PDB_format_version
+ r_pdb_PDB_R
+ r_pdb_PDB_RESOLUTION
+ s_pdb_PDB_EXPDTA
+ r_pdb_PDB_EXPDTA_TEMPERATURE
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Chains
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1
+ s_ppw_entry_id_backup
+ b_ppw_prepared
+ s_ppw_prepared_with_version
+ b_ppw_assigned_bond_orders
+ b_ppw_added_hydrogens
+ b_ppw_treated_metals
+ b_ppw_created_disulfur
+ i_psp_model_num
+ r_psp_Prime_Coulomb
+ r_psp_Prime_Covalent
+ r_psp_Prime_vdW
+ r_psp_Prime_Solv_GB
+ r_psp_Prime_Lipo
+ r_psp_Prime_Energy
+ s_psp_Prime_Energy_Force_Field
+ s_psp_Prime_Energy_Solvent_Model
+ r_psp_Prime_Hbond
+ r_psp_Prime_Packing
+ r_psp_Prime_SelfCont
+ b_ppw_deleted_far_waters
+ r_epik_Ionization_Penalty
+ r_epik_Ionization_Penalty_Charging
+ r_epik_Ionization_Penalty_Neutral
+ r_epik_State_Penalty
+ r_epik_Charging_Adjusted_Penalty
+ i_epik_Tot_Q
+ i_epik_Tot_abs_Q
+ s_epik_Chemistry_Notes
+ i_m_ct_format
+ :::
+ 1D 
+  0
+  3 
+  Structure 
+  "BOVINE TRYPSIN-INHIBITOR COMPLEX" 
+  1K1L 
+  63.277
+  68.832
+  63.715
+  90
+  90
+  90
+  "P 21 21 21" 
+  4
+  HYDROLASE 
+  25-SEP-01 
+  3.15 
+  0.166999995708466
+  2.5
+  "X-RAY DIFFRACTION" 
+  287
+  A 
+  "1.000000 0.000000 0.000000   0.000000;0.000000 1.000000 0.000000   0.000000;0.000000 0.000000 1.000000   0.000000" 
+  1 
+  1
+  2017-2 
+  1
+  1
+  1
+  1
+  0
+  -6995.33574555458
+  3040.53625820119
+  215.071959013691
+  -889.220839354606
+  -493.852966165823
+  -5336.23182429585
+  OPLS3 
+  VSGB2.1 
+  -156.14618951528
+  -24.7479962593238
+  -32.5363046611152
+  1
+    3.8472 
+    0.1413 
+    3.7059 
+    4.0659 
+  4.2071864661917
+  1
+  1
+  "This compound has an imine and may undergo hydrolysis." 
+  2
+ m_depend[6] { 
+  # First column is dependency index #
+  i_m_depend_dependency
+  s_m_depend_property
+  :::
+  1 10 r_epik_Ionization_Penalty 
+  2 10 r_epik_Ionization_Penalty_Charging 
+  3 10 r_epik_Ionization_Penalty_Neutral 
+  4 10 r_epik_State_Penalty 
+  5 10 r_epik_Charging_Adjusted_Penalty 
+  6 10 i_epik_Tot_Q 
+  :::
+ } 
+ m_atom[61] { 
+  # First column is atom index #
+  i_m_mmod_type
+  r_m_x_coord
+  r_m_y_coord
+  r_m_z_coord
+  i_m_residue_number
+  s_m_chain_name
+  i_m_color
+  r_m_charge1
+  r_m_charge2
+  s_m_pdb_residue_name
+  s_m_pdb_atom_name
+  i_m_atomic_number
+  i_m_formal_charge
+  i_m_representation
+  s_m_color_rgb
+  s_m_label_format
+  i_m_label_color
+  s_m_label_user_text
+  r_m_pdb_occupancy
+  r_m_pdb_tfactor
+  r_psp_Prime_Coulomb
+  r_psp_Prime_Covalent
+  r_psp_Prime_Energy
+  r_psp_Prime_Hbond
+  r_psp_Prime_Lipo
+  r_psp_Prime_Packing
+  r_psp_Prime_SelfCont
+  r_psp_Prime_Solv_GB
+  r_psp_Prime_Solv_SA
+  r_psp_Prime_vdW
+  r_psp_atom_born_radius
+  r_psp_atom_partial_charge
+  r_psp_atom_sgb_radius
+  r_psp_atom_vdw_radius
+  r_psp_ffld_partial_charge
+  r_psp_solvent_exposed_surface_area
+  i_m_pdb_convert_problem
+  i_pdb_PDB_serial
+  i_ppw_het
+  s_ppw_CCD_assignment_status
+  r_epik_H2O_pKa
+  r_epik_H2O_pKa_uncertainty
+  :::
+  1 2 -3.245000 5.748000 20.208000 999 A 104 -0.09469 -0.09469 "FD3 " " C65" 6 0 3 E6E6E6  ""  104 ""  1 26.32 3.008 0.16 5.075 0 -0.814 0 0 1.125 0 1.597 8.97 -0.095 2.002 1.775 -0.0946856827446485 0 4 1637 3 "CCD match"  <> <>
+  2 2 -3.813000 7.028000 20.103000 999 A 104 -0.06306 -0.06306 "FD3 " " C66" 6 0 3 E6E6E6  ""  104 ""  1 26.72 2.428 0.345 4.558 0 -0.775 0 0 1.401 0 1.16 9.022 -0.063 2.002 1.775 -0.0630581703802374 0 4 1638 3 "CCD match"  <> <>
+  3 2 -1.896000 5.564000 19.825000 999 A 104 -0.09931 -0.09931 "FD3 " " C64" 6 0 3 E6E6E6  ""  104 ""  1 21.45 1.304 0.416 3.094 0 -0.83 0 0 1.936 0 0.269 8.636 -0.099 2.002 1.775 -0.0993076598338051 0 4 1639 3 "CCD match"  <> <>
+  4 2 -1.128000 6.645000 19.371000 999 A 104 -0.13289 -0.13289 "FD3 " " C63" 6 0 3 E6E6E6  ""  104 ""  1 18.1 3.77 0.314 5.03 0 -0.975 0 0 2.245 0 -0.323 8.209 -0.133 2.002 1.775 -0.132886106618822 0 4 1640 3 "CCD match"  <> <>
+  5 2 -1.707000 7.924000 19.276000 999 A 104 -0.10332 -0.10332 "FD3 " " C62" 6 0 3 E6E6E6  ""  104 ""  1 23.74 4.213 0.425 6.52 0 -0.939 0 0 2.261 0 0.561 9.749 -0.103 2.002 1.775 -0.103324750187213 0 4 1641 3 "CCD match"  <> <>
+  6 2 -3.056000 8.117000 19.640000 999 A 104 -0.02860 -0.02860 "FD3 " " C61" 6 0 3 E6E6E6  ""  104 ""  1 24.91 -0.677 1.174 1.402 0 -0.778 0 0 1.849 0 -0.166 10.327 -0.029 2.002 1.775 -0.0285955396073635 0 4 1642 3 "CCD match"  <> <>
+  7 2 -3.694000 9.474000 19.544000 999 A 104 0.51287 0.51287 "FD3 " " C25" 6 0 3 E6E6E6  ""  104 ""  1 25.48 -11.224 3.923 -26.983 0 0 0 0 -18.324 0 -1.358 9.463 0.513 2.002 1.875 0.51286747928514 0 4 1643 3 "CCD match"  <> <>
+  8 25 -2.981000 10.491000 19.139000 999 A 38 -0.84549 -0.84549 "FD3 " " N43" 7 0 3 2E2EFF  ""  38 ""  1 25.26 10.57 2.481 34.374 -1.057 0 0 0 20.404 0 1.976 9.44 -0.845 1.865 1.625 -0.845487698703403 0 4 1644 3 "CCD match"   10.508    2.220 
+  9 25 -4.956000 9.614000 19.886000 999 A 43 -0.76250 -0.76250 "FD3 " " N54" 7 0 3 5757FF  ""  2 ""  1 26.12 -2.541 2.151 16.758 -0.329 0 0 0 15.525 0 1.952 7.242 -0.762 1.854 1.64 -0.76249576438133 0 4 1645 3 "CCD match"  <> <>
+  10 3 -4.090000 4.560000 20.713000 999 A 104 -0.11606 -0.11606 "FD3 " " C34" 6 0 3 E6E6E6  ""  104 ""  1 28.9 1.709 0.308 1.866 0 -0.838 0 0 1.376 0 -0.687 6.987 -0.116 1.975 1.75 -0.116055770395842 0 4 1646 3 "CCD match"  <> <>
+  11 3 -4.052000 4.382000 22.242000 999 A 104 0.07132 0.07132 "FD3 " " C31" 6 0 3 E6E6E6  ""  104 ""  1 30.06 -0.908 1.653 3.555 0 -0.815 0 0 3.557 0 0.069 6.848 0.071 1.975 1.75 0.0713234085163425 0 4 1647 3 "CCD match"  <> <>
+  12 2 -2.733000 4.759000 22.885000 999 A 104 0.49444 0.49444 "FD3 " " C35" 6 0 3 E6E6E6  ""  104 ""  1 28.62 3.736 2.09 -3.027 0 0 0 0 -10.415 0 1.562 8.245 0.494 2.112 1.875 0.494444999814456 0 4 1648 3 "CCD match"  <> <>
+  13 15 -2.706000 5.896000 23.353000 999 A 70 -0.51886 -0.51886 "FD3 " " O36" 8 0 3 FF2E2E  ""  70 ""  1 26.96 2.441 0.506 14.464 -0.193 0 0 0 9.279 0 2.43 8.291 -0.519 1.678 1.48 -0.518861670423434 0 4 1649 3 "CCD match"  <> <>
+  14 25 -1.653000 3.922000 22.912000 999 A 43 -0.33861 -0.33861 "FD3 " " N81" 7 0 3 5757FF  "%XF"  2 ""  1 32.12 11.856 1.97 17.812 0 0 0 0 3.776 0 0.21 7.759 -0.339 1.92 1.625 -0.33860874597637 0 4 1650 3 "CCD match"  <> <>
+  15 3 -1.595000 2.734000 22.030000 999 A 104 0.03145 0.03145 "FD3 " " C71" 6 0 3 E6E6E6  ""  104 ""  1 35.07 -0.502 1.655 1.45 0 -0.802 0 0 0.604 0 0.496 6.534 0.031 1.975 1.75 0.0314522363647764 0 4 1651 3 "CCD match"  <> <>
+  16 3 -1.119000 1.567000 22.931000 999 A 104 0.02426 0.02426 "FD3 " " C72" 6 0 3 E6E6E6  ""  104 ""  1 33.94 -0.272 1.787 3.238 0 -0.629 0 0 2.774 0 -0.422 4.729 0.024 1.975 1.75 0.0242634797589294 1.746 4 1652 3 "CCD match"  <> <>
+  17 3 0.130000 3.304000 24.376000 999 A 104 0.02426 0.02426 "FD3 " " C74" 6 0 3 E6E6E6  ""  104 ""  1 34.76 -0.421 2.295 2.679 0 -1.104 0 0 2.042 0 -0.134 6.644 0.024 1.975 1.75 0.0242634797589294 0 4 1653 3 "CCD match"  <> <>
+  18 3 -0.372000 4.427000 23.437000 999 A 104 0.03145 0.03145 "FD3 " " C75" 6 0 3 E6E6E6  ""  104 ""  1 34.58 -0.861 1.031 -0.732 0 -1.276 0 0 0.317 0 0.057 7.891 0.031 1.975 1.75 0.0314522363647764 0 4 1654 3 "CCD match"  <> <>
+  19 32 -0.025000 1.937000 23.806000 999 A 43 -0.74494 -0.74494 "FD3 " " N40" 7 1 3 5757FF  ""  2 ""  1 35.13 22.293 1.603 23.458 -0.059 0 0 0 -0.705 0 0.326 5.19 -0.745 2.112 1.65 -0.744939171009587 9.118 4 1655 3 "CCD match"  <> <>
+  20 25 -5.156000 5.101000 22.893000 999 A 38 -0.53686 -0.53686 "FD3 " " N29" 7 0 3 2E2EFF  ""  38 ""  1 26.62 15.289 1.446 21.344 -0.216 0 0 0 2.94 0 1.885 6.139 -0.537 1.92 1.625 -0.536858131793841 0 4 1656 3 "CCD match"  <> <>
+  21 113 -6.016000 4.356000 24.182000 999 A 143 0.91986 0.91986 "FD3 " " S12" 16 0 3 FFFF6B  ""  143 ""  1 22.46 -8.123 2.223 -6.743 0 0 -0.001 0 0.428 0 -1.269 4.599 0.92 2.002 1.775 0.919860414974475 0.633 4 1657 3 "CCD match"  <> <>
+  22 15 -7.070000 5.238000 24.608000 999 A 70 -0.48183 -0.48183 "FD3 " " O32" 8 0 3 FF2E2E  ""  70 ""  1 24.32 -0.593 0.585 -3.275 -0.268 0 0 0 -2.639 0 -0.359 3.608 -0.482 1.678 1.48 -0.481833831744906 14.28 4 1658 3 "CCD match"  <> <>
+  23 15 -6.266000 2.988000 23.875000 999 A 70 -0.48183 -0.48183 "FD3 " " O33" 8 0 3 FF2E2E  ""  70 ""  1 22.22 -0.381 1.172 -3.114 -0.009 0 0 0 -3.934 0 0.039 2.941 -0.482 1.678 1.48 -0.481833831744906 28.663 4 1659 3 "CCD match"  <> <>
+  24 2 -4.759000 4.410000 25.360000 999 A 104 -0.20333 -0.20333 "FD3 " " C2 " 6 0 3 E6E6E6  ""  104 ""  1 23.8 -2.491 0.483 2.184 0 0 -0.001 0 3.043 0 1.151 5.239 -0.203 2.002 1.775 -0.2033280302103 2.66 4 1660 3 "CCD match"  <> <>
+  25 2 -4.471000 5.648000 25.958000 999 A 104 -0.05117 -0.05117 "FD3 " " C3 " 6 0 3 E6E6E6  ""  104 ""  1 28.52 1.846 0.686 3.426 0 -0.975 -0.001 0 0.69 0 1.181 5.746 -0.051 2.002 1.775 -0.0511719354283682 5.574 4 1661 3 "CCD match"  <> <>
+  26 2 -3.443000 5.755000 26.929000 999 A 104 -0.12586 -0.12586 "FD3 " " C4 " 6 0 3 E6E6E6  ""  104 ""  1 27.44 1.087 0.678 2.347 0 -0.913 -0.009 0 1.287 0 0.218 5.15 -0.126 2.002 1.775 -0.125864438658077 7.221 4 1662 3 "CCD match"  <> <>
+  27 2 -3.019000 3.330000 26.677000 999 A 104 -0.05844 -0.05844 "FD3 " " C9 " 6 0 3 E6E6E6  ""  104 ""  1 25.16 -0.285 1.053 2.917 0 0 -0.009 0 0.45 0 1.709 4.857 -0.058 2.002 1.775 -0.0584405654156218 2.914 4 1663 3 "CCD match"  <> <>
+  28 2 -2.710000 4.586000 27.297000 999 A 104 0.00108 0.00108 "FD3 " " C10" 6 0 3 E6E6E6  ""  104 ""  1 25.37 -0.004 1.016 1.895 0 0 -0.009 0 -0.648 0 1.54 5.038 0.001 2.002 1.775 0.00107941880512791 2.66 4 1664 3 "CCD match"  <> <>
+  29 2 -4.054000 3.259000 25.707000 999 A 104 -0.00755 -0.00755 "FD3 " " C1 " 6 0 3 E6E6E6  ""  104 ""  1 22.18 0.117 0.627 1.854 0 -0.518 -0.009 0 0.679 0 0.958 4.501 -0.008 2.002 1.775 -0.00755250641490699 6.207 4 1665 3 "CCD match"  <> <>
+  30 2 -1.668000 4.628000 28.275000 999 A 104 -0.12788 -0.12788 "FD3 " " C5 " 6 0 3 E6E6E6  ""  104 ""  1 28.06 0.409 1.062 2.475 0 -0.739 -0.009 0 1.328 0 0.424 4.446 -0.128 2.002 1.775 -0.127880511411442 6.841 4 1666 3 "CCD match"  <> <>
+  31 2 -0.945000 3.441000 28.625000 999 A 104 -0.10434 -0.10434 "FD3 " " C6 " 6 0 3 E6E6E6  ""  104 ""  1 27.75 0.79 1.068 2.609 0 -0.648 -0.008 0 1.09 0 0.316 4.331 -0.104 2.002 1.775 -0.104336913292491 4.687 4 1667 3 "CCD match"  <> <>
+  32 2 -1.266000 2.211000 28.000000 999 A 104 -0.12864 -0.12864 "FD3 " " C7 " 6 0 3 E6E6E6  ""  104 ""  1 27.37 0.191 0.598 2.039 0 -0.495 -0.008 0 1.418 0 0.335 4.067 -0.129 2.002 1.775 -0.128644296357157 8.234 4 1668 3 "CCD match"  <> <>
+  33 2 -2.291000 2.150000 27.033000 999 A 104 -0.10308 -0.10308 "FD3 " " C8 " 6 0 3 E6E6E6  ""  104 ""  1 25.67 0.535 0.72 2.515 0 -0.435 -0.009 0 1.047 0 0.656 4.169 -0.103 2.002 1.775 -0.103081513615067 7.347 4 1669 3 "CCD match"  <> <>
+  34 41 -4.844965 7.185226 20.379999 999 A 21 0.15100 0.15100 "FD3 " " H66" 1 0 3 FFFFFF  ""  21 ""  <> <> -7.344 0.004 -8.239 0 0 0 0 -2.139 0 1.24 6.86 0.151 1.381 1.21 0.151002914743072 0 <> <> <> <> <> <>
+  35 41 -1.447812 4.582973 19.880804 999 A 21 0.13140 0.13140 "FD3 " " H64" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.085 0.004 -3.684 0 0 0 0 -1.061 0 -0.542 6.438 0.131 1.381 1.21 0.131402675568117 0 <> <> <> <> <> <>
+  36 41 -0.094629 6.495146 19.095161 999 A 21 0.13614 0.13614 "FD3 " " H63" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.38 0.001 -4.774 0 0 0 0 -0.913 0 -0.482 5.597 0.136 1.381 1.21 0.136142636677681 0 <> <> <> <> <> <>
+  37 41 -1.118437 8.758425 18.924248 999 A 21 0.12838 0.12838 "FD3 " " H62" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.856 0 -5.833 0 0 0 0 -2.902 0 -0.075 8.889 0.128 1.381 1.21 0.12837820293102 0 <> <> <> <> <> <>
+  38 43 -3.434527 11.491318 19.078353 999 A 21 0.35081 0.35081 "FD3 " "H431" 1 0 3 FFFFFF  ""  21 ""  <> <> -18.973 0.278 -23.936 0 0 0 0 -5.222 0 -0.019 6.938 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <> <> <>
+  39 43 -5.534373 8.741404 20.223730 999 A 21 0.32878 0.32878 "FD3 " "HN54" 1 0 3 FFFFFF  ""  21 ""  <> <> -13.897 0.175 -15.747 0 0 0 0 -2.005 0 -0.02 4.633 0.329 0.996 0.25 0.328778442974961 0 <> <> <> <> <> <>
+  40 41 -5.141293 4.709574 20.425929 999 A 21 0.07802 0.07802 "FD3 " "H341" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.892 0.057 3.872 0 0 0 0 -0.492 0 5.199 6.072 0.078 1.425 1.25 0.0780220473557997 0 <> <> <> <> <> <>
+  41 41 -3.716581 3.627552 20.264560 999 A 21 0.07802 0.07802 "FD3 " "H342" 1 0 3 FFFFFF  ""  21 ""  <> <> -1.187 0.031 -1.634 0 0 0 0 -0.303 0 -0.175 4.826 0.078 1.425 1.25 0.0780220473557997 1.677 <> <> <> <> <> <>
+  42 41 -4.200907 3.310207 22.439701 999 A 21 0.13133 0.13133 "FD3 " " H31" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.485 -0.016 -2.294 0 0 0 0 -0.429 0 0.636 4.416 0.131 1.425 1.25 0.131326063321341 0.353 <> <> <> <> <> <>
+  43 41 -2.594142 2.536908 21.614223 999 A 21 0.08900 0.08900 "FD3 " "H711" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.374 0.409 -2.007 0 0 0 0 -0.65 0 0.608 6.445 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  44 41 -0.886700 2.920781 21.209376 999 A 21 0.08900 0.08900 "FD3 " "H712" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.575 0.317 0.415 0 0 0 0 -0.275 0 0.948 4.908 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  45 41 -1.952840 1.228532 23.563575 999 A 21 0.06872 0.06872 "FD3 " "H721" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.334 0.147 0.258 0 0 0 0 -0.024 0 -0.2 3.185 0.069 1.425 1.25 0.0687173971124257 11.737 <> <> <> <> <> <>
+  46 41 -0.775307 0.733660 22.300587 999 A 21 0.06872 0.06872 "FD3 " "H722" 1 0 3 FFFFFF  ""  21 ""  <> <> 1.099 0.147 0.788 0 0 0 0 -0.24 0 -0.218 3.122 0.069 1.425 1.25 0.0687173971124257 8.736 <> <> <> <> <> <>
+  47 41 1.199350 3.452835 24.586566 999 A 21 0.06872 0.06872 "FD3 " "H741" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.453 0.154 -0.388 0 0 0 0 -0.97 0 -0.025 5.798 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  48 41 -0.436770 3.333237 25.318293 999 A 21 0.06872 0.06872 "FD3 " "H742" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.003 0.141 -0.535 0 0 0 0 -0.726 0 0.053 5.118 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  49 41 0.321771 4.604991 22.602134 999 A 21 0.08900 0.08900 "FD3 " "H751" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.554 0.368 -1.349 0 0 0 0 -1.371 0 2.209 7.606 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  50 41 -0.543447 5.369039 23.978450 999 A 21 0.08900 0.08900 "FD3 " "H752" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.32 0.456 -3.848 0 0 0 0 -0.845 0 -0.14 6.539 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  51 44 -0.047373 1.307052 24.707479 999 A 21 0.38057 0.38057 "FD3 " "HN40" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.085 0.032 -1.773 0 0 0 0 1.286 0 -0.006 3.417 0.381 0.996 0.25 0.380568594381016 0 <> <> <> <>   8.370    0.670 
+  52 43 -5.324833 6.165399 22.672659 999 A 21 0.28657 0.28657 "FD3 " "HN29" 1 0 3 FFFFFF  ""  21 ""  <> <> -12.883 0.482 -12.796 0 0 0 0 -0.377 0 -0.019 5.068 0.287 0.996 0.25 0.286568221656303 0 <> <> <> <>   9.541    2.220 
+  53 41 -5.033998 6.526423 25.679062 999 A 21 0.15787 0.15787 "FD3 " " H3 " 1 0 3 FFFFFF  ""  21 ""  <> <> -3.857 0.001 -3.398 0 0 0 0 -1.748 0 2.206 5.364 0.158 1.381 1.21 0.157869897944689 0 <> <> <> <> <> <>
+  54 41 -3.223333 6.711571 27.379686 999 A 21 0.14138 0.14138 "FD3 " " H4 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.935 0.018 -2.253 0 0 0 0 -0.481 0 0.145 3.997 0.141 1.381 1.21 0.141378492131111 1.027 <> <> <> <> <> <>
+  55 41 -4.295225 2.316211 25.238642 999 A 21 0.13890 0.13890 "FD3 " " H1 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.279 0.008 -1.458 0 0 0 0 -0.126 0 -0.061 3.001 0.139 1.381 1.21 0.13890143720908 6.163 <> <> <> <> <> <>
+  56 41 -1.418512 5.560933 28.758520 999 A 21 0.13849 0.13849 "FD3 " " H5 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.142 0.008 -1.497 0 0 0 0 -0.102 0 -0.261 3.01 0.138 1.381 1.21 0.138494261414827 6.078 <> <> <> <> <> <>
+  57 41 -0.158052 3.486000 29.363301 999 A 21 0.13616 0.13616 "FD3 " " H6 " 1 0 3 FFFFFF  ""  21 ""  <> <> 0.043 0 -1.602 0 0 0 0 -1.27 0 -0.375 3.395 0.136 1.381 1.21 0.136156744857567 0 <> <> <> <> <> <>
+  58 41 -0.724949 1.314138 28.263255 999 A 21 0.13664 0.13664 "FD3 " " H7 " 1 0 3 FFFFFF  ""  21 ""  <> <> 1.592 0 -0.369 0 0 0 0 -1.703 0 -0.258 2.952 0.137 1.381 1.21 0.136635189515065 18.576 <> <> <> <> <> <>
+  59 41 -2.525671 1.207601 26.560545 999 A 21 0.13601 0.13601 "FD3 " " H8 " 1 0 3 FFFFFF  ""  21 ""  <> <> -0.142 0.007 -0.882 0 0 0 0 -0.579 0 -0.167 2.9 0.136 1.381 1.21 0.136005796766166 13.953 <> <> <> <> <> <>
+  60 43 -5.433298 10.603707 19.834355 999 A 21 0.00000 0.00000 "FD3 " "HN54" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
+  61 44 0.930282 1.791236 23.280464 999 A 21 0.00000 0.00000 "FD3 " "HN40" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>   8.370    0.670 
+  :::
+ } 
+ m_bond[64] { 
+  # First column is bond index #
+  i_m_from
+  i_m_to
+  i_m_order
+  i_m_from_rep
+  i_m_to_rep
+  :::
+  1 1 2 2 3 3
+  2 1 3 1 3 3
+  3 1 10 1 3 3
+  4 2 6 1 3 3
+  5 2 34 1 3 3
+  6 3 4 2 3 3
+  7 3 35 1 3 3
+  8 4 5 1 3 3
+  9 4 36 1 3 3
+  10 5 6 2 3 3
+  11 5 37 1 3 3
+  12 6 7 1 3 3
+  13 7 8 2 3 3
+  14 7 9 1 3 3
+  15 8 38 1 3 3
+  16 9 39 1 3 3
+  17 9 60 1 3 3
+  18 10 11 1 3 3
+  19 10 40 1 3 3
+  20 10 41 1 3 3
+  21 11 12 1 3 3
+  22 11 20 1 3 3
+  23 11 42 1 3 3
+  24 12 13 2 3 3
+  25 12 14 1 3 3
+  26 14 15 1 3 3
+  27 14 18 1 3 3
+  28 15 16 1 3 3
+  29 15 43 1 3 3
+  30 15 44 1 3 3
+  31 16 19 1 3 3
+  32 16 45 1 3 3
+  33 16 46 1 3 3
+  34 17 18 1 3 3
+  35 17 19 1 3 3
+  36 17 47 1 3 3
+  37 17 48 1 3 3
+  38 18 49 1 3 3
+  39 18 50 1 3 3
+  40 19 51 1 3 3
+  41 19 61 1 3 3
+  42 20 21 1 3 3
+  43 20 52 1 3 3
+  44 21 22 2 3 3
+  45 21 23 2 3 3
+  46 21 24 1 3 3
+  47 24 25 2 3 3
+  48 24 29 1 3 3
+  49 25 26 1 3 3
+  50 25 53 1 3 3
+  51 26 28 2 3 3
+  52 26 54 1 3 3
+  53 27 28 1 3 3
+  54 27 29 2 3 3
+  55 27 33 1 3 3
+  56 28 30 1 3 3
+  57 29 55 1 3 3
+  58 30 31 2 3 3
+  59 30 56 1 3 3
+  60 31 32 1 3 3
+  61 31 57 1 3 3
+  62 32 33 2 3 3
+  63 32 58 1 3 3
+  64 33 59 1 3 3
+  :::
+ } 
+} 
+
+f_m_ct { 
+ s_m_title
+ i_m_stars
+ s_m_entry_id
+ s_m_entry_name
+ s_pdb_PDB_TITLE
+ s_pdb_PDB_ID
+ r_pdb_PDB_CRYST1_a
+ r_pdb_PDB_CRYST1_b
+ r_pdb_PDB_CRYST1_c
+ r_pdb_PDB_CRYST1_alpha
+ r_pdb_PDB_CRYST1_beta
+ r_pdb_PDB_CRYST1_gamma
+ s_pdb_PDB_CRYST1_Space_Group
+ i_pdb_PDB_CRYST1_z
+ s_pdb_PDB_CLASSIFICATION
+ s_pdb_PDB_DEPOSITION_DATE
+ s_pdb_PDB_format_version
+ r_pdb_PDB_R
+ r_pdb_PDB_RESOLUTION
+ s_pdb_PDB_EXPDTA
+ r_pdb_PDB_EXPDTA_TEMPERATURE
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Chains
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1
+ s_ppw_entry_id_backup
+ b_ppw_prepared
+ s_ppw_prepared_with_version
+ b_ppw_assigned_bond_orders
+ b_ppw_added_hydrogens
+ b_ppw_treated_metals
+ b_ppw_created_disulfur
+ i_psp_model_num
+ r_psp_Prime_Coulomb
+ r_psp_Prime_Covalent
+ r_psp_Prime_vdW
+ r_psp_Prime_Solv_GB
+ r_psp_Prime_Lipo
+ r_psp_Prime_Energy
+ s_psp_Prime_Energy_Force_Field
+ s_psp_Prime_Energy_Solvent_Model
+ r_psp_Prime_Hbond
+ r_psp_Prime_Packing
+ r_psp_Prime_SelfCont
+ b_ppw_deleted_far_waters
+ r_epik_Ionization_Penalty
+ r_epik_Ionization_Penalty_Charging
+ r_epik_Ionization_Penalty_Neutral
+ r_epik_State_Penalty
+ r_epik_Charging_Adjusted_Penalty
+ i_epik_Tot_Q
+ i_epik_Tot_abs_Q
+ s_epik_Chemistry_Notes
+ i_m_ct_format
+ :::
+ 1D 
+  0
+  3 
+  Structure 
+  "BOVINE TRYPSIN-INHIBITOR COMPLEX" 
+  1K1L 
+  63.277
+  68.832
+  63.715
+  90
+  90
+  90
+  "P 21 21 21" 
+  4
+  HYDROLASE 
+  25-SEP-01 
+  3.15 
+  0.166999995708466
+  2.5
+  "X-RAY DIFFRACTION" 
+  287
+  A 
+  "1.000000 0.000000 0.000000   0.000000;0.000000 1.000000 0.000000   0.000000;0.000000 0.000000 1.000000   0.000000" 
+  1 
+  1
+  2017-2 
+  1
+  1
+  1
+  1
+  0
+  -6995.33574555458
+  3040.53625820119
+  215.071959013691
+  -889.220839354606
+  -493.852966165823
+  -5336.23182429585
+  OPLS3 
+  VSGB2.1 
+  -156.14618951528
+  -24.7479962593238
+  -32.5363046611152
+  1
+    4.6217 
+    0.0000 
+    4.6217 
+    4.9857 
+  4.98565781059824
+  0
+  0
+  "This compound has an imine and may undergo hydrolysis." 
+  2
+ m_depend[6] { 
+  # First column is dependency index #
+  i_m_depend_dependency
+  s_m_depend_property
+  :::
+  1 10 r_epik_Ionization_Penalty 
+  2 10 r_epik_Ionization_Penalty_Charging 
+  3 10 r_epik_Ionization_Penalty_Neutral 
+  4 10 r_epik_State_Penalty 
+  5 10 r_epik_Charging_Adjusted_Penalty 
+  6 10 i_epik_Tot_Q 
+  :::
+ } 
+ m_atom[60] { 
+  # First column is atom index #
+  i_m_mmod_type
+  r_m_x_coord
+  r_m_y_coord
+  r_m_z_coord
+  i_m_residue_number
+  s_m_chain_name
+  i_m_color
+  r_m_charge1
+  r_m_charge2
+  s_m_pdb_residue_name
+  s_m_pdb_atom_name
+  i_m_atomic_number
+  i_m_representation
+  s_m_color_rgb
+  s_m_label_format
+  i_m_label_color
+  s_m_label_user_text
+  r_m_pdb_occupancy
+  r_m_pdb_tfactor
+  r_psp_Prime_Coulomb
+  r_psp_Prime_Covalent
+  r_psp_Prime_Energy
+  r_psp_Prime_Hbond
+  r_psp_Prime_Lipo
+  r_psp_Prime_Packing
+  r_psp_Prime_SelfCont
+  r_psp_Prime_Solv_GB
+  r_psp_Prime_Solv_SA
+  r_psp_Prime_vdW
+  r_psp_atom_born_radius
+  r_psp_atom_partial_charge
+  r_psp_atom_sgb_radius
+  r_psp_atom_vdw_radius
+  r_psp_ffld_partial_charge
+  r_psp_solvent_exposed_surface_area
+  i_m_pdb_convert_problem
+  i_pdb_PDB_serial
+  i_ppw_het
+  s_ppw_CCD_assignment_status
+  r_epik_H2O_pKa
+  r_epik_H2O_pKa_uncertainty
+  :::
+  1 2 -3.245000 5.748000 20.208000 999 A 104 -0.09469 -0.09469 "FD3 " " C65" 6 3 E6E6E6  ""  104 ""  1 26.32 3.008 0.16 5.075 0 -0.814 0 0 1.125 0 1.597 8.97 -0.095 2.002 1.775 -0.0946856827446485 0 4 1637 3 "CCD match"  <> <>
+  2 2 -3.813000 7.028000 20.103000 999 A 104 -0.06306 -0.06306 "FD3 " " C66" 6 3 E6E6E6  ""  104 ""  1 26.72 2.428 0.345 4.558 0 -0.775 0 0 1.401 0 1.16 9.022 -0.063 2.002 1.775 -0.0630581703802374 0 4 1638 3 "CCD match"  <> <>
+  3 2 -1.896000 5.564000 19.825000 999 A 104 -0.09931 -0.09931 "FD3 " " C64" 6 3 E6E6E6  ""  104 ""  1 21.45 1.304 0.416 3.094 0 -0.83 0 0 1.936 0 0.269 8.636 -0.099 2.002 1.775 -0.0993076598338051 0 4 1639 3 "CCD match"  <> <>
+  4 2 -1.128000 6.645000 19.371000 999 A 104 -0.13289 -0.13289 "FD3 " " C63" 6 3 E6E6E6  ""  104 ""  1 18.1 3.77 0.314 5.03 0 -0.975 0 0 2.245 0 -0.323 8.209 -0.133 2.002 1.775 -0.132886106618822 0 4 1640 3 "CCD match"  <> <>
+  5 2 -1.707000 7.924000 19.276000 999 A 104 -0.10332 -0.10332 "FD3 " " C62" 6 3 E6E6E6  ""  104 ""  1 23.74 4.213 0.425 6.52 0 -0.939 0 0 2.261 0 0.561 9.749 -0.103 2.002 1.775 -0.103324750187213 0 4 1641 3 "CCD match"  <> <>
+  6 2 -3.056000 8.117000 19.640000 999 A 104 -0.02860 -0.02860 "FD3 " " C61" 6 3 E6E6E6  ""  104 ""  1 24.91 -0.677 1.174 1.402 0 -0.778 0 0 1.849 0 -0.166 10.327 -0.029 2.002 1.775 -0.0285955396073635 0 4 1642 3 "CCD match"  <> <>
+  7 2 -3.694000 9.474000 19.544000 999 A 104 0.51287 0.51287 "FD3 " " C25" 6 3 E6E6E6  ""  104 ""  1 25.48 -11.224 3.923 -26.983 0 0 0 0 -18.324 0 -1.358 9.463 0.513 2.002 1.875 0.51286747928514 0 4 1643 3 "CCD match"  <> <>
+  8 25 -2.981000 10.491000 19.139000 999 A 38 -0.84549 -0.84549 "FD3 " " N43" 7 3 2E2EFF  ""  38 ""  1 25.26 10.57 2.481 34.374 -1.057 0 0 0 20.404 0 1.976 9.44 -0.845 1.865 1.625 -0.845487698703403 0 4 1644 3 "CCD match"   10.508    2.220 
+  9 25 -4.956000 9.614000 19.886000 999 A 43 -0.76250 -0.76250 "FD3 " " N54" 7 3 5757FF  ""  2 ""  1 26.12 -2.541 2.151 16.758 -0.329 0 0 0 15.525 0 1.952 7.242 -0.762 1.854 1.64 -0.76249576438133 0 4 1645 3 "CCD match"  <> <>
+  10 3 -4.090000 4.560000 20.713000 999 A 104 -0.11606 -0.11606 "FD3 " " C34" 6 3 E6E6E6  ""  104 ""  1 28.9 1.709 0.308 1.866 0 -0.838 0 0 1.376 0 -0.687 6.987 -0.116 1.975 1.75 -0.116055770395842 0 4 1646 3 "CCD match"  <> <>
+  11 3 -4.052000 4.382000 22.242000 999 A 104 0.07132 0.07132 "FD3 " " C31" 6 3 E6E6E6  ""  104 ""  1 30.06 -0.908 1.653 3.555 0 -0.815 0 0 3.557 0 0.069 6.848 0.071 1.975 1.75 0.0713234085163425 0 4 1647 3 "CCD match"  <> <>
+  12 2 -2.733000 4.759000 22.885000 999 A 104 0.49444 0.49444 "FD3 " " C35" 6 3 E6E6E6  ""  104 ""  1 28.62 3.736 2.09 -3.027 0 0 0 0 -10.415 0 1.562 8.245 0.494 2.112 1.875 0.494444999814456 0 4 1648 3 "CCD match"  <> <>
+  13 15 -2.706000 5.896000 23.353000 999 A 70 -0.51886 -0.51886 "FD3 " " O36" 8 3 FF2E2E  ""  70 ""  1 26.96 2.441 0.506 14.464 -0.193 0 0 0 9.279 0 2.43 8.291 -0.519 1.678 1.48 -0.518861670423434 0 4 1649 3 "CCD match"   -1.625    0.900 
+  14 25 -1.653000 3.922000 22.912000 999 A 43 -0.33861 -0.33861 "FD3 " " N81" 7 3 5757FF  "%XF"  2 ""  1 32.12 11.856 1.97 17.812 0 0 0 0 3.776 0 0.21 7.759 -0.339 1.92 1.625 -0.33860874597637 0 4 1650 3 "CCD match"  <> <>
+  15 3 -1.595000 2.734000 22.030000 999 A 104 0.03145 0.03145 "FD3 " " C71" 6 3 E6E6E6  ""  104 ""  1 35.07 -0.502 1.655 1.45 0 -0.802 0 0 0.604 0 0.496 6.534 0.031 1.975 1.75 0.0314522363647764 0 4 1651 3 "CCD match"  <> <>
+  16 3 -1.119000 1.567000 22.931000 999 A 104 0.02426 0.02426 "FD3 " " C72" 6 3 E6E6E6  ""  104 ""  1 33.94 -0.272 1.787 3.238 0 -0.629 0 0 2.774 0 -0.422 4.729 0.024 1.975 1.75 0.0242634797589294 1.746 4 1652 3 "CCD match"  <> <>
+  17 3 0.130000 3.304000 24.376000 999 A 104 0.02426 0.02426 "FD3 " " C74" 6 3 E6E6E6  ""  104 ""  1 34.76 -0.421 2.295 2.679 0 -1.104 0 0 2.042 0 -0.134 6.644 0.024 1.975 1.75 0.0242634797589294 0 4 1653 3 "CCD match"  <> <>
+  18 3 -0.372000 4.427000 23.437000 999 A 104 0.03145 0.03145 "FD3 " " C75" 6 3 E6E6E6  ""  104 ""  1 34.58 -0.861 1.031 -0.732 0 -1.276 0 0 0.317 0 0.057 7.891 0.031 1.975 1.75 0.0314522363647764 0 4 1654 3 "CCD match"  <> <>
+  19 26 -0.025000 1.937000 23.806000 999 A 43 -0.74494 -0.74494 "FD3 " " N40" 7 3 5757FF  ""  2 ""  1 35.13 22.293 1.603 23.458 -0.059 0 0 0 -0.705 0 0.326 5.19 -0.745 2.112 1.65 -0.744939171009587 9.118 4 1655 3 "CCD match"    8.370    2.220 
+  20 25 -5.156000 5.101000 22.893000 999 A 38 -0.53686 -0.53686 "FD3 " " N29" 7 3 2E2EFF  ""  38 ""  1 26.62 15.289 1.446 21.344 -0.216 0 0 0 2.94 0 1.885 6.139 -0.537 1.92 1.625 -0.536858131793841 0 4 1656 3 "CCD match"  <> <>
+  21 113 -6.016000 4.356000 24.182000 999 A 143 0.91986 0.91986 "FD3 " " S12" 16 3 FFFF6B  ""  143 ""  1 22.46 -8.123 2.223 -6.743 0 0 -0.001 0 0.428 0 -1.269 4.599 0.92 2.002 1.775 0.919860414974475 0.633 4 1657 3 "CCD match"  <> <>
+  22 15 -7.070000 5.238000 24.608000 999 A 70 -0.48183 -0.48183 "FD3 " " O32" 8 3 FF2E2E  ""  70 ""  1 24.32 -0.593 0.585 -3.275 -0.268 0 0 0 -2.639 0 -0.359 3.608 -0.482 1.678 1.48 -0.481833831744906 14.28 4 1658 3 "CCD match"  <> <>
+  23 15 -6.266000 2.988000 23.875000 999 A 70 -0.48183 -0.48183 "FD3 " " O33" 8 3 FF2E2E  ""  70 ""  1 22.22 -0.381 1.172 -3.114 -0.009 0 0 0 -3.934 0 0.039 2.941 -0.482 1.678 1.48 -0.481833831744906 28.663 4 1659 3 "CCD match"  <> <>
+  24 2 -4.759000 4.410000 25.360000 999 A 104 -0.20333 -0.20333 "FD3 " " C2 " 6 3 E6E6E6  ""  104 ""  1 23.8 -2.491 0.483 2.184 0 0 -0.001 0 3.043 0 1.151 5.239 -0.203 2.002 1.775 -0.2033280302103 2.66 4 1660 3 "CCD match"  <> <>
+  25 2 -4.471000 5.648000 25.958000 999 A 104 -0.05117 -0.05117 "FD3 " " C3 " 6 3 E6E6E6  ""  104 ""  1 28.52 1.846 0.686 3.426 0 -0.975 -0.001 0 0.69 0 1.181 5.746 -0.051 2.002 1.775 -0.0511719354283682 5.574 4 1661 3 "CCD match"  <> <>
+  26 2 -3.443000 5.755000 26.929000 999 A 104 -0.12586 -0.12586 "FD3 " " C4 " 6 3 E6E6E6  ""  104 ""  1 27.44 1.087 0.678 2.347 0 -0.913 -0.009 0 1.287 0 0.218 5.15 -0.126 2.002 1.775 -0.125864438658077 7.221 4 1662 3 "CCD match"  <> <>
+  27 2 -3.019000 3.330000 26.677000 999 A 104 -0.05844 -0.05844 "FD3 " " C9 " 6 3 E6E6E6  ""  104 ""  1 25.16 -0.285 1.053 2.917 0 0 -0.009 0 0.45 0 1.709 4.857 -0.058 2.002 1.775 -0.0584405654156218 2.914 4 1663 3 "CCD match"  <> <>
+  28 2 -2.710000 4.586000 27.297000 999 A 104 0.00108 0.00108 "FD3 " " C10" 6 3 E6E6E6  ""  104 ""  1 25.37 -0.004 1.016 1.895 0 0 -0.009 0 -0.648 0 1.54 5.038 0.001 2.002 1.775 0.00107941880512791 2.66 4 1664 3 "CCD match"  <> <>
+  29 2 -4.054000 3.259000 25.707000 999 A 104 -0.00755 -0.00755 "FD3 " " C1 " 6 3 E6E6E6  ""  104 ""  1 22.18 0.117 0.627 1.854 0 -0.518 -0.009 0 0.679 0 0.958 4.501 -0.008 2.002 1.775 -0.00755250641490699 6.207 4 1665 3 "CCD match"  <> <>
+  30 2 -1.668000 4.628000 28.275000 999 A 104 -0.12788 -0.12788 "FD3 " " C5 " 6 3 E6E6E6  ""  104 ""  1 28.06 0.409 1.062 2.475 0 -0.739 -0.009 0 1.328 0 0.424 4.446 -0.128 2.002 1.775 -0.127880511411442 6.841 4 1666 3 "CCD match"  <> <>
+  31 2 -0.945000 3.441000 28.625000 999 A 104 -0.10434 -0.10434 "FD3 " " C6 " 6 3 E6E6E6  ""  104 ""  1 27.75 0.79 1.068 2.609 0 -0.648 -0.008 0 1.09 0 0.316 4.331 -0.104 2.002 1.775 -0.104336913292491 4.687 4 1667 3 "CCD match"  <> <>
+  32 2 -1.266000 2.211000 28.000000 999 A 104 -0.12864 -0.12864 "FD3 " " C7 " 6 3 E6E6E6  ""  104 ""  1 27.37 0.191 0.598 2.039 0 -0.495 -0.008 0 1.418 0 0.335 4.067 -0.129 2.002 1.775 -0.128644296357157 8.234 4 1668 3 "CCD match"  <> <>
+  33 2 -2.291000 2.150000 27.033000 999 A 104 -0.10308 -0.10308 "FD3 " " C8 " 6 3 E6E6E6  ""  104 ""  1 25.67 0.535 0.72 2.515 0 -0.435 -0.009 0 1.047 0 0.656 4.169 -0.103 2.002 1.775 -0.103081513615067 7.347 4 1669 3 "CCD match"  <> <>
+  34 41 -4.844965 7.185226 20.379999 999 A 21 0.15100 0.15100 "FD3 " " H66" 1 3 FFFFFF  ""  21 ""  <> <> -7.344 0.004 -8.239 0 0 0 0 -2.139 0 1.24 6.86 0.151 1.381 1.21 0.151002914743072 0 <> <> <> <> <> <>
+  35 41 -1.447812 4.582973 19.880804 999 A 21 0.13140 0.13140 "FD3 " " H64" 1 3 FFFFFF  ""  21 ""  <> <> -2.085 0.004 -3.684 0 0 0 0 -1.061 0 -0.542 6.438 0.131 1.381 1.21 0.131402675568117 0 <> <> <> <> <> <>
+  36 41 -0.094629 6.495146 19.095161 999 A 21 0.13614 0.13614 "FD3 " " H63" 1 3 FFFFFF  ""  21 ""  <> <> -3.38 0.001 -4.774 0 0 0 0 -0.913 0 -0.482 5.597 0.136 1.381 1.21 0.136142636677681 0 <> <> <> <> <> <>
+  37 41 -1.118437 8.758425 18.924248 999 A 21 0.12838 0.12838 "FD3 " " H62" 1 3 FFFFFF  ""  21 ""  <> <> -2.856 0 -5.833 0 0 0 0 -2.902 0 -0.075 8.889 0.128 1.381 1.21 0.12837820293102 0 <> <> <> <> <> <>
+  38 43 -1.927122 10.347005 18.858633 999 A 21 0.35081 0.35081 "FD3 " "H432" 1 3 FFFFFF  ""  21 ""  <> <> -17.767 0.1 -25.36 0 0 0 0 -7.669 0 -0.024 9.791 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <> <> <>
+  39 43 -5.534373 8.741404 20.223730 999 A 21 0.32878 0.32878 "FD3 " "HN54" 1 3 FFFFFF  ""  21 ""  <> <> -13.897 0.175 -15.747 0 0 0 0 -2.005 0 -0.02 4.633 0.329 0.996 0.25 0.328778442974961 0 <> <> <> <> <> <>
+  40 41 -5.141293 4.709574 20.425929 999 A 21 0.07802 0.07802 "FD3 " "H341" 1 3 FFFFFF  ""  21 ""  <> <> -0.892 0.057 3.872 0 0 0 0 -0.492 0 5.199 6.072 0.078 1.425 1.25 0.0780220473557997 0 <> <> <> <> <> <>
+  41 41 -3.716581 3.627552 20.264560 999 A 21 0.07802 0.07802 "FD3 " "H342" 1 3 FFFFFF  ""  21 ""  <> <> -1.187 0.031 -1.634 0 0 0 0 -0.303 0 -0.175 4.826 0.078 1.425 1.25 0.0780220473557997 1.677 <> <> <> <> <> <>
+  42 41 -4.200907 3.310207 22.439701 999 A 21 0.13133 0.13133 "FD3 " " H31" 1 3 FFFFFF  ""  21 ""  <> <> -2.485 -0.016 -2.294 0 0 0 0 -0.429 0 0.636 4.416 0.131 1.425 1.25 0.131326063321341 0.353 <> <> <> <> <> <>
+  43 41 -2.594142 2.536908 21.614223 999 A 21 0.08900 0.08900 "FD3 " "H711" 1 3 FFFFFF  ""  21 ""  <> <> -2.374 0.409 -2.007 0 0 0 0 -0.65 0 0.608 6.445 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  44 41 -0.886700 2.920781 21.209376 999 A 21 0.08900 0.08900 "FD3 " "H712" 1 3 FFFFFF  ""  21 ""  <> <> -0.575 0.317 0.415 0 0 0 0 -0.275 0 0.948 4.908 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  45 41 -1.952840 1.228532 23.563575 999 A 21 0.06872 0.06872 "FD3 " "H721" 1 3 FFFFFF  ""  21 ""  <> <> 0.334 0.147 0.258 0 0 0 0 -0.024 0 -0.2 3.185 0.069 1.425 1.25 0.0687173971124257 11.737 <> <> <> <> <> <>
+  46 41 -0.775307 0.733660 22.300587 999 A 21 0.06872 0.06872 "FD3 " "H722" 1 3 FFFFFF  ""  21 ""  <> <> 1.099 0.147 0.788 0 0 0 0 -0.24 0 -0.218 3.122 0.069 1.425 1.25 0.0687173971124257 8.736 <> <> <> <> <> <>
+  47 41 1.199350 3.452835 24.586566 999 A 21 0.06872 0.06872 "FD3 " "H741" 1 3 FFFFFF  ""  21 ""  <> <> 0.453 0.154 -0.388 0 0 0 0 -0.97 0 -0.025 5.798 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  48 41 -0.436770 3.333237 25.318293 999 A 21 0.06872 0.06872 "FD3 " "H742" 1 3 FFFFFF  ""  21 ""  <> <> -0.003 0.141 -0.535 0 0 0 0 -0.726 0 0.053 5.118 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  49 41 0.321771 4.604991 22.602134 999 A 21 0.08900 0.08900 "FD3 " "H751" 1 3 FFFFFF  ""  21 ""  <> <> -2.554 0.368 -1.349 0 0 0 0 -1.371 0 2.209 7.606 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  50 41 -0.543447 5.369039 23.978450 999 A 21 0.08900 0.08900 "FD3 " "H752" 1 3 FFFFFF  ""  21 ""  <> <> -3.32 0.456 -3.848 0 0 0 0 -0.845 0 -0.14 6.539 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  51 43 -5.324833 6.165399 22.672659 999 A 21 0.28657 0.28657 "FD3 " "HN29" 1 3 FFFFFF  ""  21 ""  <> <> -12.883 0.482 -12.796 0 0 0 0 -0.377 0 -0.019 5.068 0.287 0.996 0.25 0.286568221656303 0 <> <> <> <>   9.677    2.220 
+  52 41 -5.033998 6.526423 25.679062 999 A 21 0.15787 0.15787 "FD3 " " H3 " 1 3 FFFFFF  ""  21 ""  <> <> -3.857 0.001 -3.398 0 0 0 0 -1.748 0 2.206 5.364 0.158 1.381 1.21 0.157869897944689 0 <> <> <> <> <> <>
+  53 41 -3.223333 6.711571 27.379686 999 A 21 0.14138 0.14138 "FD3 " " H4 " 1 3 FFFFFF  ""  21 ""  <> <> -1.935 0.018 -2.253 0 0 0 0 -0.481 0 0.145 3.997 0.141 1.381 1.21 0.141378492131111 1.027 <> <> <> <> <> <>
+  54 41 -4.295225 2.316211 25.238642 999 A 21 0.13890 0.13890 "FD3 " " H1 " 1 3 FFFFFF  ""  21 ""  <> <> -1.279 0.008 -1.458 0 0 0 0 -0.126 0 -0.061 3.001 0.139 1.381 1.21 0.13890143720908 6.163 <> <> <> <> <> <>
+  55 41 -1.418512 5.560933 28.758520 999 A 21 0.13849 0.13849 "FD3 " " H5 " 1 3 FFFFFF  ""  21 ""  <> <> -1.142 0.008 -1.497 0 0 0 0 -0.102 0 -0.261 3.01 0.138 1.381 1.21 0.138494261414827 6.078 <> <> <> <> <> <>
+  56 41 -0.158052 3.486000 29.363301 999 A 21 0.13616 0.13616 "FD3 " " H6 " 1 3 FFFFFF  ""  21 ""  <> <> 0.043 0 -1.602 0 0 0 0 -1.27 0 -0.375 3.395 0.136 1.381 1.21 0.136156744857567 0 <> <> <> <> <> <>
+  57 41 -0.724949 1.314138 28.263255 999 A 21 0.13664 0.13664 "FD3 " " H7 " 1 3 FFFFFF  ""  21 ""  <> <> 1.592 0 -0.369 0 0 0 0 -1.703 0 -0.258 2.952 0.137 1.381 1.21 0.136635189515065 18.576 <> <> <> <> <> <>
+  58 41 -2.525671 1.207601 26.560545 999 A 21 0.13601 0.13601 "FD3 " " H8 " 1 3 FFFFFF  ""  21 ""  <> <> -0.142 0.007 -0.882 0 0 0 0 -0.579 0 -0.167 2.9 0.136 1.381 1.21 0.136005796766166 13.953 <> <> <> <> <> <>
+  59 43 -5.433298 10.603707 19.834355 999 A 21 0.00000 0.00000 "FD3 " "HN54" 1 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
+  60 43 -0.047373 1.307052 24.707479 999 A 21 0.00000 0.00000 "FD3 " "HN40" 1 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
+  :::
+ } 
+ m_bond[63] { 
+  # First column is bond index #
+  i_m_from
+  i_m_to
+  i_m_order
+  i_m_from_rep
+  i_m_to_rep
+  :::
+  1 1 2 2 3 3
+  2 1 3 1 3 3
+  3 1 10 1 3 3
+  4 2 6 1 3 3
+  5 2 34 1 3 3
+  6 3 4 2 3 3
+  7 3 35 1 3 3
+  8 4 5 1 3 3
+  9 4 36 1 3 3
+  10 5 6 2 3 3
+  11 5 37 1 3 3
+  12 6 7 1 3 3
+  13 7 8 2 3 3
+  14 7 9 1 3 3
+  15 8 38 1 3 3
+  16 9 39 1 3 3
+  17 9 59 1 3 3
+  18 10 11 1 3 3
+  19 10 40 1 3 3
+  20 10 41 1 3 3
+  21 11 12 1 3 3
+  22 11 20 1 3 3
+  23 11 42 1 3 3
+  24 12 13 2 3 3
+  25 12 14 1 3 3
+  26 14 15 1 3 3
+  27 14 18 1 3 3
+  28 15 16 1 3 3
+  29 15 43 1 3 3
+  30 15 44 1 3 3
+  31 16 19 1 3 3
+  32 16 45 1 3 3
+  33 16 46 1 3 3
+  34 17 18 1 3 3
+  35 17 19 1 3 3
+  36 17 47 1 3 3
+  37 17 48 1 3 3
+  38 18 49 1 3 3
+  39 18 50 1 3 3
+  40 19 60 1 3 3
+  41 20 21 1 3 3
+  42 20 51 1 3 3
+  43 21 22 2 3 3
+  44 21 23 2 3 3
+  45 21 24 1 3 3
+  46 24 25 2 3 3
+  47 24 29 1 3 3
+  48 25 26 1 3 3
+  49 25 52 1 3 3
+  50 26 28 2 3 3
+  51 26 53 1 3 3
+  52 27 28 1 3 3
+  53 27 29 2 3 3
+  54 27 33 1 3 3
+  55 28 30 1 3 3
+  56 29 54 1 3 3
+  57 30 31 2 3 3
+  58 30 55 1 3 3
+  59 31 32 1 3 3
+  60 31 56 1 3 3
+  61 32 33 2 3 3
+  62 32 57 1 3 3
+  63 33 58 1 3 3
+  :::
+ } 
+} 
+
+f_m_ct { 
+ s_m_title
+ i_m_stars
+ s_m_entry_id
+ s_m_entry_name
+ s_pdb_PDB_TITLE
+ s_pdb_PDB_ID
+ r_pdb_PDB_CRYST1_a
+ r_pdb_PDB_CRYST1_b
+ r_pdb_PDB_CRYST1_c
+ r_pdb_PDB_CRYST1_alpha
+ r_pdb_PDB_CRYST1_beta
+ r_pdb_PDB_CRYST1_gamma
+ s_pdb_PDB_CRYST1_Space_Group
+ i_pdb_PDB_CRYST1_z
+ s_pdb_PDB_CLASSIFICATION
+ s_pdb_PDB_DEPOSITION_DATE
+ s_pdb_PDB_format_version
+ r_pdb_PDB_R
+ r_pdb_PDB_RESOLUTION
+ s_pdb_PDB_EXPDTA
+ r_pdb_PDB_EXPDTA_TEMPERATURE
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Chains
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1
+ s_ppw_entry_id_backup
+ b_ppw_prepared
+ s_ppw_prepared_with_version
+ b_ppw_assigned_bond_orders
+ b_ppw_added_hydrogens
+ b_ppw_treated_metals
+ b_ppw_created_disulfur
+ i_psp_model_num
+ r_psp_Prime_Coulomb
+ r_psp_Prime_Covalent
+ r_psp_Prime_vdW
+ r_psp_Prime_Solv_GB
+ r_psp_Prime_Lipo
+ r_psp_Prime_Energy
+ s_psp_Prime_Energy_Force_Field
+ s_psp_Prime_Energy_Solvent_Model
+ r_psp_Prime_Hbond
+ r_psp_Prime_Packing
+ r_psp_Prime_SelfCont
+ b_ppw_deleted_far_waters
+ r_epik_Ionization_Penalty
+ r_epik_Ionization_Penalty_Charging
+ r_epik_Ionization_Penalty_Neutral
+ r_epik_State_Penalty
+ r_epik_Charging_Adjusted_Penalty
+ i_epik_Tot_Q
+ i_epik_Tot_abs_Q
+ s_epik_Chemistry_Notes
+ i_m_ct_format
+ :::
+ 1D 
+  0
+  3 
+  Structure 
+  "BOVINE TRYPSIN-INHIBITOR COMPLEX" 
+  1K1L 
+  63.277
+  68.832
+  63.715
+  90
+  90
+  90
+  "P 21 21 21" 
+  4
+  HYDROLASE 
+  25-SEP-01 
+  3.15 
+  0.166999995708466
+  2.5
+  "X-RAY DIFFRACTION" 
+  287
+  A 
+  "1.000000 0.000000 0.000000   0.000000;0.000000 1.000000 0.000000   0.000000;0.000000 0.000000 1.000000   0.000000" 
+  1 
+  1
+  2017-2 
+  1
+  1
+  1
+  1
+  0
+  -6995.33574555458
+  3040.53625820119
+  215.071959013691
+  -889.220839354606
+  -493.852966165823
+  -5336.23182429585
+  OPLS3 
+  VSGB2.1 
+  -156.14618951528
+  -24.7479962593238
+  -32.5363046611152
+  1
+    4.6217 
+    0.0000 
+    4.6217 
+    4.9857 
+  4.98565781059824
+  0
+  0
+  "This compound has an imine and may undergo hydrolysis." 
+  2
+ m_depend[6] { 
+  # First column is dependency index #
+  i_m_depend_dependency
+  s_m_depend_property
+  :::
+  1 10 r_epik_Ionization_Penalty 
+  2 10 r_epik_Ionization_Penalty_Charging 
+  3 10 r_epik_Ionization_Penalty_Neutral 
+  4 10 r_epik_State_Penalty 
+  5 10 r_epik_Charging_Adjusted_Penalty 
+  6 10 i_epik_Tot_Q 
+  :::
+ } 
+ m_atom[60] { 
+  # First column is atom index #
+  i_m_mmod_type
+  r_m_x_coord
+  r_m_y_coord
+  r_m_z_coord
+  i_m_residue_number
+  s_m_chain_name
+  i_m_color
+  r_m_charge1
+  r_m_charge2
+  s_m_pdb_residue_name
+  s_m_pdb_atom_name
+  i_m_atomic_number
+  i_m_representation
+  s_m_color_rgb
+  s_m_label_format
+  i_m_label_color
+  s_m_label_user_text
+  r_m_pdb_occupancy
+  r_m_pdb_tfactor
+  r_psp_Prime_Coulomb
+  r_psp_Prime_Covalent
+  r_psp_Prime_Energy
+  r_psp_Prime_Hbond
+  r_psp_Prime_Lipo
+  r_psp_Prime_Packing
+  r_psp_Prime_SelfCont
+  r_psp_Prime_Solv_GB
+  r_psp_Prime_Solv_SA
+  r_psp_Prime_vdW
+  r_psp_atom_born_radius
+  r_psp_atom_partial_charge
+  r_psp_atom_sgb_radius
+  r_psp_atom_vdw_radius
+  r_psp_ffld_partial_charge
+  r_psp_solvent_exposed_surface_area
+  i_m_pdb_convert_problem
+  i_pdb_PDB_serial
+  i_ppw_het
+  s_ppw_CCD_assignment_status
+  r_epik_H2O_pKa
+  r_epik_H2O_pKa_uncertainty
+  :::
+  1 2 -3.245000 5.748000 20.208000 999 A 104 -0.09469 -0.09469 "FD3 " " C65" 6 3 E6E6E6  ""  104 ""  1 26.32 3.008 0.16 5.075 0 -0.814 0 0 1.125 0 1.597 8.97 -0.095 2.002 1.775 -0.0946856827446485 0 4 1637 3 "CCD match"  <> <>
+  2 2 -3.813000 7.028000 20.103000 999 A 104 -0.06306 -0.06306 "FD3 " " C66" 6 3 E6E6E6  ""  104 ""  1 26.72 2.428 0.345 4.558 0 -0.775 0 0 1.401 0 1.16 9.022 -0.063 2.002 1.775 -0.0630581703802374 0 4 1638 3 "CCD match"  <> <>
+  3 2 -1.896000 5.564000 19.825000 999 A 104 -0.09931 -0.09931 "FD3 " " C64" 6 3 E6E6E6  ""  104 ""  1 21.45 1.304 0.416 3.094 0 -0.83 0 0 1.936 0 0.269 8.636 -0.099 2.002 1.775 -0.0993076598338051 0 4 1639 3 "CCD match"  <> <>
+  4 2 -1.128000 6.645000 19.371000 999 A 104 -0.13289 -0.13289 "FD3 " " C63" 6 3 E6E6E6  ""  104 ""  1 18.1 3.77 0.314 5.03 0 -0.975 0 0 2.245 0 -0.323 8.209 -0.133 2.002 1.775 -0.132886106618822 0 4 1640 3 "CCD match"  <> <>
+  5 2 -1.707000 7.924000 19.276000 999 A 104 -0.10332 -0.10332 "FD3 " " C62" 6 3 E6E6E6  ""  104 ""  1 23.74 4.213 0.425 6.52 0 -0.939 0 0 2.261 0 0.561 9.749 -0.103 2.002 1.775 -0.103324750187213 0 4 1641 3 "CCD match"  <> <>
+  6 2 -3.056000 8.117000 19.640000 999 A 104 -0.02860 -0.02860 "FD3 " " C61" 6 3 E6E6E6  ""  104 ""  1 24.91 -0.677 1.174 1.402 0 -0.778 0 0 1.849 0 -0.166 10.327 -0.029 2.002 1.775 -0.0285955396073635 0 4 1642 3 "CCD match"  <> <>
+  7 2 -3.694000 9.474000 19.544000 999 A 104 0.51287 0.51287 "FD3 " " C25" 6 3 E6E6E6  ""  104 ""  1 25.48 -11.224 3.923 -26.983 0 0 0 0 -18.324 0 -1.358 9.463 0.513 2.002 1.875 0.51286747928514 0 4 1643 3 "CCD match"  <> <>
+  8 25 -2.981000 10.491000 19.139000 999 A 38 -0.84549 -0.84549 "FD3 " " N43" 7 3 2E2EFF  ""  38 ""  1 25.26 10.57 2.481 34.374 -1.057 0 0 0 20.404 0 1.976 9.44 -0.845 1.865 1.625 -0.845487698703403 0 4 1644 3 "CCD match"   10.508    2.220 
+  9 25 -4.956000 9.614000 19.886000 999 A 43 -0.76250 -0.76250 "FD3 " " N54" 7 3 5757FF  ""  2 ""  1 26.12 -2.541 2.151 16.758 -0.329 0 0 0 15.525 0 1.952 7.242 -0.762 1.854 1.64 -0.76249576438133 0 4 1645 3 "CCD match"  <> <>
+  10 3 -4.090000 4.560000 20.713000 999 A 104 -0.11606 -0.11606 "FD3 " " C34" 6 3 E6E6E6  ""  104 ""  1 28.9 1.709 0.308 1.866 0 -0.838 0 0 1.376 0 -0.687 6.987 -0.116 1.975 1.75 -0.116055770395842 0 4 1646 3 "CCD match"  <> <>
+  11 3 -4.052000 4.382000 22.242000 999 A 104 0.07132 0.07132 "FD3 " " C31" 6 3 E6E6E6  ""  104 ""  1 30.06 -0.908 1.653 3.555 0 -0.815 0 0 3.557 0 0.069 6.848 0.071 1.975 1.75 0.0713234085163425 0 4 1647 3 "CCD match"  <> <>
+  12 2 -2.733000 4.759000 22.885000 999 A 104 0.49444 0.49444 "FD3 " " C35" 6 3 E6E6E6  ""  104 ""  1 28.62 3.736 2.09 -3.027 0 0 0 0 -10.415 0 1.562 8.245 0.494 2.112 1.875 0.494444999814456 0 4 1648 3 "CCD match"  <> <>
+  13 15 -2.706000 5.896000 23.353000 999 A 70 -0.51886 -0.51886 "FD3 " " O36" 8 3 FF2E2E  ""  70 ""  1 26.96 2.441 0.506 14.464 -0.193 0 0 0 9.279 0 2.43 8.291 -0.519 1.678 1.48 -0.518861670423434 0 4 1649 3 "CCD match"   -1.625    0.900 
+  14 25 -1.653000 3.922000 22.912000 999 A 43 -0.33861 -0.33861 "FD3 " " N81" 7 3 5757FF  "%XF"  2 ""  1 32.12 11.856 1.97 17.812 0 0 0 0 3.776 0 0.21 7.759 -0.339 1.92 1.625 -0.33860874597637 0 4 1650 3 "CCD match"  <> <>
+  15 3 -1.595000 2.734000 22.030000 999 A 104 0.03145 0.03145 "FD3 " " C71" 6 3 E6E6E6  ""  104 ""  1 35.07 -0.502 1.655 1.45 0 -0.802 0 0 0.604 0 0.496 6.534 0.031 1.975 1.75 0.0314522363647764 0 4 1651 3 "CCD match"  <> <>
+  16 3 -1.119000 1.567000 22.931000 999 A 104 0.02426 0.02426 "FD3 " " C72" 6 3 E6E6E6  ""  104 ""  1 33.94 -0.272 1.787 3.238 0 -0.629 0 0 2.774 0 -0.422 4.729 0.024 1.975 1.75 0.0242634797589294 1.746 4 1652 3 "CCD match"  <> <>
+  17 3 0.130000 3.304000 24.376000 999 A 104 0.02426 0.02426 "FD3 " " C74" 6 3 E6E6E6  ""  104 ""  1 34.76 -0.421 2.295 2.679 0 -1.104 0 0 2.042 0 -0.134 6.644 0.024 1.975 1.75 0.0242634797589294 0 4 1653 3 "CCD match"  <> <>
+  18 3 -0.372000 4.427000 23.437000 999 A 104 0.03145 0.03145 "FD3 " " C75" 6 3 E6E6E6  ""  104 ""  1 34.58 -0.861 1.031 -0.732 0 -1.276 0 0 0.317 0 0.057 7.891 0.031 1.975 1.75 0.0314522363647764 0 4 1654 3 "CCD match"  <> <>
+  19 26 -0.025000 1.937000 23.806000 999 A 43 -0.74494 -0.74494 "FD3 " " N40" 7 3 5757FF  ""  2 ""  1 35.13 22.293 1.603 23.458 -0.059 0 0 0 -0.705 0 0.326 5.19 -0.745 2.112 1.65 -0.744939171009587 9.118 4 1655 3 "CCD match"    8.370    2.220 
+  20 25 -5.156000 5.101000 22.893000 999 A 38 -0.53686 -0.53686 "FD3 " " N29" 7 3 2E2EFF  ""  38 ""  1 26.62 15.289 1.446 21.344 -0.216 0 0 0 2.94 0 1.885 6.139 -0.537 1.92 1.625 -0.536858131793841 0 4 1656 3 "CCD match"  <> <>
+  21 113 -6.016000 4.356000 24.182000 999 A 143 0.91986 0.91986 "FD3 " " S12" 16 3 FFFF6B  ""  143 ""  1 22.46 -8.123 2.223 -6.743 0 0 -0.001 0 0.428 0 -1.269 4.599 0.92 2.002 1.775 0.919860414974475 0.633 4 1657 3 "CCD match"  <> <>
+  22 15 -7.070000 5.238000 24.608000 999 A 70 -0.48183 -0.48183 "FD3 " " O32" 8 3 FF2E2E  ""  70 ""  1 24.32 -0.593 0.585 -3.275 -0.268 0 0 0 -2.639 0 -0.359 3.608 -0.482 1.678 1.48 -0.481833831744906 14.28 4 1658 3 "CCD match"  <> <>
+  23 15 -6.266000 2.988000 23.875000 999 A 70 -0.48183 -0.48183 "FD3 " " O33" 8 3 FF2E2E  ""  70 ""  1 22.22 -0.381 1.172 -3.114 -0.009 0 0 0 -3.934 0 0.039 2.941 -0.482 1.678 1.48 -0.481833831744906 28.663 4 1659 3 "CCD match"  <> <>
+  24 2 -4.759000 4.410000 25.360000 999 A 104 -0.20333 -0.20333 "FD3 " " C2 " 6 3 E6E6E6  ""  104 ""  1 23.8 -2.491 0.483 2.184 0 0 -0.001 0 3.043 0 1.151 5.239 -0.203 2.002 1.775 -0.2033280302103 2.66 4 1660 3 "CCD match"  <> <>
+  25 2 -4.471000 5.648000 25.958000 999 A 104 -0.05117 -0.05117 "FD3 " " C3 " 6 3 E6E6E6  ""  104 ""  1 28.52 1.846 0.686 3.426 0 -0.975 -0.001 0 0.69 0 1.181 5.746 -0.051 2.002 1.775 -0.0511719354283682 5.574 4 1661 3 "CCD match"  <> <>
+  26 2 -3.443000 5.755000 26.929000 999 A 104 -0.12586 -0.12586 "FD3 " " C4 " 6 3 E6E6E6  ""  104 ""  1 27.44 1.087 0.678 2.347 0 -0.913 -0.009 0 1.287 0 0.218 5.15 -0.126 2.002 1.775 -0.125864438658077 7.221 4 1662 3 "CCD match"  <> <>
+  27 2 -3.019000 3.330000 26.677000 999 A 104 -0.05844 -0.05844 "FD3 " " C9 " 6 3 E6E6E6  ""  104 ""  1 25.16 -0.285 1.053 2.917 0 0 -0.009 0 0.45 0 1.709 4.857 -0.058 2.002 1.775 -0.0584405654156218 2.914 4 1663 3 "CCD match"  <> <>
+  28 2 -2.710000 4.586000 27.297000 999 A 104 0.00108 0.00108 "FD3 " " C10" 6 3 E6E6E6  ""  104 ""  1 25.37 -0.004 1.016 1.895 0 0 -0.009 0 -0.648 0 1.54 5.038 0.001 2.002 1.775 0.00107941880512791 2.66 4 1664 3 "CCD match"  <> <>
+  29 2 -4.054000 3.259000 25.707000 999 A 104 -0.00755 -0.00755 "FD3 " " C1 " 6 3 E6E6E6  ""  104 ""  1 22.18 0.117 0.627 1.854 0 -0.518 -0.009 0 0.679 0 0.958 4.501 -0.008 2.002 1.775 -0.00755250641490699 6.207 4 1665 3 "CCD match"  <> <>
+  30 2 -1.668000 4.628000 28.275000 999 A 104 -0.12788 -0.12788 "FD3 " " C5 " 6 3 E6E6E6  ""  104 ""  1 28.06 0.409 1.062 2.475 0 -0.739 -0.009 0 1.328 0 0.424 4.446 -0.128 2.002 1.775 -0.127880511411442 6.841 4 1666 3 "CCD match"  <> <>
+  31 2 -0.945000 3.441000 28.625000 999 A 104 -0.10434 -0.10434 "FD3 " " C6 " 6 3 E6E6E6  ""  104 ""  1 27.75 0.79 1.068 2.609 0 -0.648 -0.008 0 1.09 0 0.316 4.331 -0.104 2.002 1.775 -0.104336913292491 4.687 4 1667 3 "CCD match"  <> <>
+  32 2 -1.266000 2.211000 28.000000 999 A 104 -0.12864 -0.12864 "FD3 " " C7 " 6 3 E6E6E6  ""  104 ""  1 27.37 0.191 0.598 2.039 0 -0.495 -0.008 0 1.418 0 0.335 4.067 -0.129 2.002 1.775 -0.128644296357157 8.234 4 1668 3 "CCD match"  <> <>
+  33 2 -2.291000 2.150000 27.033000 999 A 104 -0.10308 -0.10308 "FD3 " " C8 " 6 3 E6E6E6  ""  104 ""  1 25.67 0.535 0.72 2.515 0 -0.435 -0.009 0 1.047 0 0.656 4.169 -0.103 2.002 1.775 -0.103081513615067 7.347 4 1669 3 "CCD match"  <> <>
+  34 41 -4.844965 7.185226 20.379999 999 A 21 0.15100 0.15100 "FD3 " " H66" 1 3 FFFFFF  ""  21 ""  <> <> -7.344 0.004 -8.239 0 0 0 0 -2.139 0 1.24 6.86 0.151 1.381 1.21 0.151002914743072 0 <> <> <> <> <> <>
+  35 41 -1.447812 4.582973 19.880804 999 A 21 0.13140 0.13140 "FD3 " " H64" 1 3 FFFFFF  ""  21 ""  <> <> -2.085 0.004 -3.684 0 0 0 0 -1.061 0 -0.542 6.438 0.131 1.381 1.21 0.131402675568117 0 <> <> <> <> <> <>
+  36 41 -0.094629 6.495146 19.095161 999 A 21 0.13614 0.13614 "FD3 " " H63" 1 3 FFFFFF  ""  21 ""  <> <> -3.38 0.001 -4.774 0 0 0 0 -0.913 0 -0.482 5.597 0.136 1.381 1.21 0.136142636677681 0 <> <> <> <> <> <>
+  37 41 -1.118437 8.758425 18.924248 999 A 21 0.12838 0.12838 "FD3 " " H62" 1 3 FFFFFF  ""  21 ""  <> <> -2.856 0 -5.833 0 0 0 0 -2.902 0 -0.075 8.889 0.128 1.381 1.21 0.12837820293102 0 <> <> <> <> <> <>
+  38 43 -3.434527 11.491318 19.078353 999 A 21 0.35081 0.35081 "FD3 " "H431" 1 3 FFFFFF  ""  21 ""  <> <> -18.973 0.278 -23.936 0 0 0 0 -5.222 0 -0.019 6.938 0.351 0.996 0.25 0.350807107222078 0 <> <> <> <> <> <>
+  39 43 -5.534373 8.741404 20.223730 999 A 21 0.32878 0.32878 "FD3 " "HN54" 1 3 FFFFFF  ""  21 ""  <> <> -13.897 0.175 -15.747 0 0 0 0 -2.005 0 -0.02 4.633 0.329 0.996 0.25 0.328778442974961 0 <> <> <> <> <> <>
+  40 41 -5.141293 4.709574 20.425929 999 A 21 0.07802 0.07802 "FD3 " "H341" 1 3 FFFFFF  ""  21 ""  <> <> -0.892 0.057 3.872 0 0 0 0 -0.492 0 5.199 6.072 0.078 1.425 1.25 0.0780220473557997 0 <> <> <> <> <> <>
+  41 41 -3.716581 3.627552 20.264560 999 A 21 0.07802 0.07802 "FD3 " "H342" 1 3 FFFFFF  ""  21 ""  <> <> -1.187 0.031 -1.634 0 0 0 0 -0.303 0 -0.175 4.826 0.078 1.425 1.25 0.0780220473557997 1.677 <> <> <> <> <> <>
+  42 41 -4.200907 3.310207 22.439701 999 A 21 0.13133 0.13133 "FD3 " " H31" 1 3 FFFFFF  ""  21 ""  <> <> -2.485 -0.016 -2.294 0 0 0 0 -0.429 0 0.636 4.416 0.131 1.425 1.25 0.131326063321341 0.353 <> <> <> <> <> <>
+  43 41 -2.594142 2.536908 21.614223 999 A 21 0.08900 0.08900 "FD3 " "H711" 1 3 FFFFFF  ""  21 ""  <> <> -2.374 0.409 -2.007 0 0 0 0 -0.65 0 0.608 6.445 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  44 41 -0.886700 2.920781 21.209376 999 A 21 0.08900 0.08900 "FD3 " "H712" 1 3 FFFFFF  ""  21 ""  <> <> -0.575 0.317 0.415 0 0 0 0 -0.275 0 0.948 4.908 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  45 41 -1.952840 1.228532 23.563575 999 A 21 0.06872 0.06872 "FD3 " "H721" 1 3 FFFFFF  ""  21 ""  <> <> 0.334 0.147 0.258 0 0 0 0 -0.024 0 -0.2 3.185 0.069 1.425 1.25 0.0687173971124257 11.737 <> <> <> <> <> <>
+  46 41 -0.775307 0.733660 22.300587 999 A 21 0.06872 0.06872 "FD3 " "H722" 1 3 FFFFFF  ""  21 ""  <> <> 1.099 0.147 0.788 0 0 0 0 -0.24 0 -0.218 3.122 0.069 1.425 1.25 0.0687173971124257 8.736 <> <> <> <> <> <>
+  47 41 1.199350 3.452835 24.586566 999 A 21 0.06872 0.06872 "FD3 " "H741" 1 3 FFFFFF  ""  21 ""  <> <> 0.453 0.154 -0.388 0 0 0 0 -0.97 0 -0.025 5.798 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  48 41 -0.436770 3.333237 25.318293 999 A 21 0.06872 0.06872 "FD3 " "H742" 1 3 FFFFFF  ""  21 ""  <> <> -0.003 0.141 -0.535 0 0 0 0 -0.726 0 0.053 5.118 0.069 1.425 1.25 0.0687173971124257 0 <> <> <> <> <> <>
+  49 41 0.321771 4.604991 22.602134 999 A 21 0.08900 0.08900 "FD3 " "H751" 1 3 FFFFFF  ""  21 ""  <> <> -2.554 0.368 -1.349 0 0 0 0 -1.371 0 2.209 7.606 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  50 41 -0.543447 5.369039 23.978450 999 A 21 0.08900 0.08900 "FD3 " "H752" 1 3 FFFFFF  ""  21 ""  <> <> -3.32 0.456 -3.848 0 0 0 0 -0.845 0 -0.14 6.539 0.089 1.425 1.21 0.0889971532522559 0 <> <> <> <> <> <>
+  51 43 -5.324833 6.165399 22.672659 999 A 21 0.28657 0.28657 "FD3 " "HN29" 1 3 FFFFFF  ""  21 ""  <> <> -12.883 0.482 -12.796 0 0 0 0 -0.377 0 -0.019 5.068 0.287 0.996 0.25 0.286568221656303 0 <> <> <> <>   9.677    2.220 
+  52 41 -5.033998 6.526423 25.679062 999 A 21 0.15787 0.15787 "FD3 " " H3 " 1 3 FFFFFF  ""  21 ""  <> <> -3.857 0.001 -3.398 0 0 0 0 -1.748 0 2.206 5.364 0.158 1.381 1.21 0.157869897944689 0 <> <> <> <> <> <>
+  53 41 -3.223333 6.711571 27.379686 999 A 21 0.14138 0.14138 "FD3 " " H4 " 1 3 FFFFFF  ""  21 ""  <> <> -1.935 0.018 -2.253 0 0 0 0 -0.481 0 0.145 3.997 0.141 1.381 1.21 0.141378492131111 1.027 <> <> <> <> <> <>
+  54 41 -4.295225 2.316211 25.238642 999 A 21 0.13890 0.13890 "FD3 " " H1 " 1 3 FFFFFF  ""  21 ""  <> <> -1.279 0.008 -1.458 0 0 0 0 -0.126 0 -0.061 3.001 0.139 1.381 1.21 0.13890143720908 6.163 <> <> <> <> <> <>
+  55 41 -1.418512 5.560933 28.758520 999 A 21 0.13849 0.13849 "FD3 " " H5 " 1 3 FFFFFF  ""  21 ""  <> <> -1.142 0.008 -1.497 0 0 0 0 -0.102 0 -0.261 3.01 0.138 1.381 1.21 0.138494261414827 6.078 <> <> <> <> <> <>
+  56 41 -0.158052 3.486000 29.363301 999 A 21 0.13616 0.13616 "FD3 " " H6 " 1 3 FFFFFF  ""  21 ""  <> <> 0.043 0 -1.602 0 0 0 0 -1.27 0 -0.375 3.395 0.136 1.381 1.21 0.136156744857567 0 <> <> <> <> <> <>
+  57 41 -0.724949 1.314138 28.263255 999 A 21 0.13664 0.13664 "FD3 " " H7 " 1 3 FFFFFF  ""  21 ""  <> <> 1.592 0 -0.369 0 0 0 0 -1.703 0 -0.258 2.952 0.137 1.381 1.21 0.136635189515065 18.576 <> <> <> <> <> <>
+  58 41 -2.525671 1.207601 26.560545 999 A 21 0.13601 0.13601 "FD3 " " H8 " 1 3 FFFFFF  ""  21 ""  <> <> -0.142 0.007 -0.882 0 0 0 0 -0.579 0 -0.167 2.9 0.136 1.381 1.21 0.136005796766166 13.953 <> <> <> <> <> <>
+  59 43 -5.433298 10.603707 19.834355 999 A 21 0.00000 0.00000 "FD3 " "HN54" 1 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
+  60 43 -0.047373 1.307052 24.707479 999 A 21 0.00000 0.00000 "FD3 " "HN40" 1 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
+  :::
+ } 
+ m_bond[63] { 
+  # First column is bond index #
+  i_m_from
+  i_m_to
+  i_m_order
+  i_m_from_rep
+  i_m_to_rep
+  :::
+  1 1 2 2 3 3
+  2 1 3 1 3 3
+  3 1 10 1 3 3
+  4 2 6 1 3 3
+  5 2 34 1 3 3
+  6 3 4 2 3 3
+  7 3 35 1 3 3
+  8 4 5 1 3 3
+  9 4 36 1 3 3
+  10 5 6 2 3 3
+  11 5 37 1 3 3
+  12 6 7 1 3 3
+  13 7 8 2 3 3
+  14 7 9 1 3 3
+  15 8 38 1 3 3
+  16 9 39 1 3 3
+  17 9 59 1 3 3
+  18 10 11 1 3 3
+  19 10 40 1 3 3
+  20 10 41 1 3 3
+  21 11 12 1 3 3
+  22 11 20 1 3 3
+  23 11 42 1 3 3
+  24 12 13 2 3 3
+  25 12 14 1 3 3
+  26 14 15 1 3 3
+  27 14 18 1 3 3
+  28 15 16 1 3 3
+  29 15 43 1 3 3
+  30 15 44 1 3 3
+  31 16 19 1 3 3
+  32 16 45 1 3 3
+  33 16 46 1 3 3
+  34 17 18 1 3 3
+  35 17 19 1 3 3
+  36 17 47 1 3 3
+  37 17 48 1 3 3
+  38 18 49 1 3 3
+  39 18 50 1 3 3
+  40 19 60 1 3 3
+  41 20 21 1 3 3
+  42 20 51 1 3 3
+  43 21 22 2 3 3
+  44 21 23 2 3 3
+  45 21 24 1 3 3
+  46 24 25 2 3 3
+  47 24 29 1 3 3
+  48 25 26 1 3 3
+  49 25 52 1 3 3
+  50 26 28 2 3 3
+  51 26 53 1 3 3
+  52 27 28 1 3 3
+  53 27 29 2 3 3
+  54 27 33 1 3 3
+  55 28 30 1 3 3
+  56 29 54 1 3 3
+  57 30 31 2 3 3
+  58 30 55 1 3 3
+  59 31 32 1 3 3
+  60 31 56 1 3 3
+  61 32 33 2 3 3
+  62 32 57 1 3 3
+  63 33 58 1 3 3
+  :::
+ } 
+} 
+
diff --git a/protons/tests/cli-tests/param-cli/1D-input.mae b/protons/tests/cli-tests/param-cli/1D-input.mae
new file mode 100644
index 0000000..d421f6a
--- /dev/null
+++ b/protons/tests/cli-tests/param-cli/1D-input.mae
@@ -0,0 +1,281 @@
+{ 
+ s_m_m2io_version
+ :::
+ 2.0.0 
+} 
+
+f_m_ct { 
+ s_m_title
+ i_m_stars
+ s_m_entry_id
+ s_m_entry_name
+ s_pdb_PDB_TITLE
+ s_pdb_PDB_ID
+ r_pdb_PDB_CRYST1_a
+ r_pdb_PDB_CRYST1_b
+ r_pdb_PDB_CRYST1_c
+ r_pdb_PDB_CRYST1_alpha
+ r_pdb_PDB_CRYST1_beta
+ r_pdb_PDB_CRYST1_gamma
+ s_pdb_PDB_CRYST1_Space_Group
+ i_pdb_PDB_CRYST1_z
+ s_pdb_PDB_CLASSIFICATION
+ s_pdb_PDB_DEPOSITION_DATE
+ s_pdb_PDB_format_version
+ r_pdb_PDB_R
+ r_pdb_PDB_RESOLUTION
+ s_pdb_PDB_EXPDTA
+ r_pdb_PDB_EXPDTA_TEMPERATURE
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Chains
+ s_pdb_PDB_REMARK_350_Biomolecule_1_Transformation_1
+ s_ppw_entry_id_backup
+ b_ppw_prepared
+ s_ppw_prepared_with_version
+ b_ppw_assigned_bond_orders
+ b_ppw_added_hydrogens
+ b_ppw_treated_metals
+ b_ppw_created_disulfur
+ i_psp_model_num
+ r_psp_Prime_Coulomb
+ r_psp_Prime_Covalent
+ r_psp_Prime_vdW
+ r_psp_Prime_Solv_GB
+ r_psp_Prime_Lipo
+ r_psp_Prime_Energy
+ s_psp_Prime_Energy_Force_Field
+ s_psp_Prime_Energy_Solvent_Model
+ r_psp_Prime_Hbond
+ r_psp_Prime_Packing
+ r_psp_Prime_SelfCont
+ b_ppw_deleted_far_waters
+ i_m_ct_format
+ :::
+ 1D 
+  0
+  3 
+  Structure 
+  "BOVINE TRYPSIN-INHIBITOR COMPLEX" 
+  1K1L 
+  63.277
+  68.832
+  63.715
+  90
+  90
+  90
+  "P 21 21 21" 
+  4
+  HYDROLASE 
+  25-SEP-01 
+  3.15 
+  0.166999995708466
+  2.5
+  "X-RAY DIFFRACTION" 
+  287
+  A 
+  "1.000000 0.000000 0.000000   0.000000;0.000000 1.000000 0.000000   0.000000;0.000000 0.000000 1.000000   0.000000" 
+  1 
+  1
+  2017-2 
+  1
+  1
+  1
+  1
+  0
+  -6995.33574555458
+  3040.53625820119
+  215.071959013691
+  -889.220839354606
+  -493.852966165823
+  -5336.23182429585
+  OPLS3 
+  VSGB2.1 
+  -156.14618951528
+  -24.7479962593238
+  -32.5363046611152
+  1
+  2
+ m_atom[62] { 
+  # First column is atom index #
+  i_m_mmod_type
+  r_m_x_coord
+  r_m_y_coord
+  r_m_z_coord
+  i_m_residue_number
+  s_m_chain_name
+  i_m_color
+  r_m_charge1
+  r_m_charge2
+  s_m_pdb_residue_name
+  s_m_pdb_atom_name
+  i_m_atomic_number
+  i_m_formal_charge
+  i_m_representation
+  s_m_color_rgb
+  s_m_label_format
+  i_m_label_color
+  s_m_label_user_text
+  r_m_pdb_occupancy
+  r_m_pdb_tfactor
+  r_psp_Prime_Coulomb
+  r_psp_Prime_Covalent
+  r_psp_Prime_Energy
+  r_psp_Prime_Hbond
+  r_psp_Prime_Lipo
+  r_psp_Prime_Packing
+  r_psp_Prime_SelfCont
+  r_psp_Prime_Solv_GB
+  r_psp_Prime_Solv_SA
+  r_psp_Prime_vdW
+  r_psp_atom_born_radius
+  r_psp_atom_partial_charge
+  r_psp_atom_sgb_radius
+  r_psp_atom_vdw_radius
+  r_psp_ffld_partial_charge
+  r_psp_solvent_exposed_surface_area
+  i_m_Hcount
+  i_m_pdb_convert_problem
+  i_pdb_PDB_serial
+  i_ppw_het
+  s_ppw_CCD_assignment_status
+  :::
+  1 2 -3.245000 5.748000 20.208000 999 A 104 -0.09469 -0.09469 "FD3 " " C65" 6 0 3 E6E6E6  ""  104 ""  1 26.32 3.008 0.16 5.075 0 -0.814 0 0 1.125 0 1.597 8.97 -0.095 2.002 1.775 -0.0946856827446485 0 0 4 1637 3 "CCD match" 
+  2 2 -3.813000 7.028000 20.103000 999 A 104 -0.06306 -0.06306 "FD3 " " C66" 6 0 3 E6E6E6  ""  104 ""  1 26.72 2.428 0.345 4.558 0 -0.775 0 0 1.401 0 1.16 9.022 -0.063 2.002 1.775 -0.0630581703802374 0 1 4 1638 3 "CCD match" 
+  3 2 -1.896000 5.564000 19.825000 999 A 104 -0.09931 -0.09931 "FD3 " " C64" 6 0 3 E6E6E6  ""  104 ""  1 21.45 1.304 0.416 3.094 0 -0.83 0 0 1.936 0 0.269 8.636 -0.099 2.002 1.775 -0.0993076598338051 0 1 4 1639 3 "CCD match" 
+  4 2 -1.128000 6.645000 19.371000 999 A 104 -0.13289 -0.13289 "FD3 " " C63" 6 0 3 E6E6E6  ""  104 ""  1 18.1 3.77 0.314 5.03 0 -0.975 0 0 2.245 0 -0.323 8.209 -0.133 2.002 1.775 -0.132886106618822 0 1 4 1640 3 "CCD match" 
+  5 2 -1.707000 7.924000 19.276000 999 A 104 -0.10332 -0.10332 "FD3 " " C62" 6 0 3 E6E6E6  ""  104 ""  1 23.74 4.213 0.425 6.52 0 -0.939 0 0 2.261 0 0.561 9.749 -0.103 2.002 1.775 -0.103324750187213 0 1 4 1641 3 "CCD match" 
+  6 2 -3.056000 8.117000 19.640000 999 A 104 -0.02860 -0.02860 "FD3 " " C61" 6 0 3 E6E6E6  ""  104 ""  1 24.91 -0.677 1.174 1.402 0 -0.778 0 0 1.849 0 -0.166 10.327 -0.029 2.002 1.775 -0.0285955396073635 0 0 4 1642 3 "CCD match" 
+  7 2 -3.694000 9.474000 19.544000 999 A 104 0.51287 0.51287 "FD3 " " C25" 6 0 3 E6E6E6  ""  104 ""  1 25.48 -11.224 3.923 -26.983 0 0 0 0 -18.324 0 -1.358 9.463 0.513 2.002 1.875 0.51286747928514 0 0 4 1643 3 "CCD match" 
+  8 25 -2.981000 10.491000 19.139000 999 A 38 -0.84549 -0.84549 "FD3 " " N43" 7 0 3 2E2EFF  ""  38 ""  1 25.26 10.57 2.481 34.374 -1.057 0 0 0 20.404 0 1.976 9.44 -0.845 1.865 1.625 -0.845487698703403 0 2 4 1644 3 "CCD match" 
+  9 31 -4.956000 9.614000 19.886000 999 A 43 -0.76250 -0.76250 "FD3 " " N54" 7 1 3 5757FF  ""  2 ""  1 26.12 -2.541 2.151 16.758 -0.329 0 0 0 15.525 0 1.952 7.242 -0.762 1.854 1.64 -0.76249576438133 0 1 4 1645 3 "CCD match" 
+  10 3 -4.090000 4.560000 20.713000 999 A 104 -0.11606 -0.11606 "FD3 " " C34" 6 0 3 E6E6E6  ""  104 ""  1 28.9 1.709 0.308 1.866 0 -0.838 0 0 1.376 0 -0.687 6.987 -0.116 1.975 1.75 -0.116055770395842 0 2 4 1646 3 "CCD match" 
+  11 3 -4.052000 4.382000 22.242000 999 A 104 0.07132 0.07132 "FD3 " " C31" 6 0 3 E6E6E6  ""  104 ""  1 30.06 -0.908 1.653 3.555 0 -0.815 0 0 3.557 0 0.069 6.848 0.071 1.975 1.75 0.0713234085163425 0 1 4 1647 3 "CCD match" 
+  12 2 -2.733000 4.759000 22.885000 999 A 104 0.49444 0.49444 "FD3 " " C35" 6 0 3 E6E6E6  ""  104 ""  1 28.62 3.736 2.09 -3.027 0 0 0 0 -10.415 0 1.562 8.245 0.494 2.112 1.875 0.494444999814456 0 0 4 1648 3 "CCD match" 
+  13 15 -2.706000 5.896000 23.353000 999 A 70 -0.51886 -0.51886 "FD3 " " O36" 8 0 3 FF2E2E  ""  70 ""  1 26.96 2.441 0.506 14.464 -0.193 0 0 0 9.279 0 2.43 8.291 -0.519 1.678 1.48 -0.518861670423434 0 0 4 1649 3 "CCD match" 
+  14 25 -1.653000 3.922000 22.912000 999 A 43 -0.33861 -0.33861 "FD3 " " N81" 7 0 3 5757FF  "%XF"  2 ""  1 32.12 11.856 1.97 17.812 0 0 0 0 3.776 0 0.21 7.759 -0.339 1.92 1.625 -0.33860874597637 0 0 4 1650 3 "CCD match" 
+  15 3 -1.595000 2.734000 22.030000 999 A 104 0.03145 0.03145 "FD3 " " C71" 6 0 3 E6E6E6  ""  104 ""  1 35.07 -0.502 1.655 1.45 0 -0.802 0 0 0.604 0 0.496 6.534 0.031 1.975 1.75 0.0314522363647764 0 2 4 1651 3 "CCD match" 
+  16 3 -1.119000 1.567000 22.931000 999 A 104 0.02426 0.02426 "FD3 " " C72" 6 0 3 E6E6E6  ""  104 ""  1 33.94 -0.272 1.787 3.238 0 -0.629 0 0 2.774 0 -0.422 4.729 0.024 1.975 1.75 0.0242634797589294 1.746 2 4 1652 3 "CCD match" 
+  17 3 0.130000 3.304000 24.376000 999 A 104 0.02426 0.02426 "FD3 " " C74" 6 0 3 E6E6E6  ""  104 ""  1 34.76 -0.421 2.295 2.679 0 -1.104 0 0 2.042 0 -0.134 6.644 0.024 1.975 1.75 0.0242634797589294 0 2 4 1653 3 "CCD match" 
+  18 3 -0.372000 4.427000 23.437000 999 A 104 0.03145 0.03145 "FD3 " " C75" 6 0 3 E6E6E6  ""  104 ""  1 34.58 -0.861 1.031 -0.732 0 -1.276 0 0 0.317 0 0.057 7.891 0.031 1.975 1.75 0.0314522363647764 0 2 4 1654 3 "CCD match" 
+  19 32 -0.025000 1.937000 23.806000 999 A 43 -0.74494 -0.74494 "FD3 " " N40" 7 1 3 5757FF  ""  2 ""  1 35.13 22.293 1.603 23.458 -0.059 0 0 0 -0.705 0 0.326 5.19 -0.745 2.112 1.65 -0.744939171009587 9.118 1 4 1655 3 "CCD match" 
+  20 25 -5.156000 5.101000 22.893000 999 A 38 -0.53686 -0.53686 "FD3 " " N29" 7 0 3 2E2EFF  ""  38 ""  1 26.62 15.289 1.446 21.344 -0.216 0 0 0 2.94 0 1.885 6.139 -0.537 1.92 1.625 -0.536858131793841 0 1 4 1656 3 "CCD match" 
+  21 113 -6.016000 4.356000 24.182000 999 A 143 0.91986 0.91986 "FD3 " " S12" 16 0 3 FFFF6B  ""  143 ""  1 22.46 -8.123 2.223 -6.743 0 0 -0.001 0 0.428 0 -1.269 4.599 0.92 2.002 1.775 0.919860414974475 0.633 0 4 1657 3 "CCD match" 
+  22 15 -7.070000 5.238000 24.608000 999 A 70 -0.48183 -0.48183 "FD3 " " O32" 8 0 3 FF2E2E  ""  70 ""  1 24.32 -0.593 0.585 -3.275 -0.268 0 0 0 -2.639 0 -0.359 3.608 -0.482 1.678 1.48 -0.481833831744906 14.28 0 4 1658 3 "CCD match" 
+  23 15 -6.266000 2.988000 23.875000 999 A 70 -0.48183 -0.48183 "FD3 " " O33" 8 0 3 FF2E2E  ""  70 ""  1 22.22 -0.381 1.172 -3.114 -0.009 0 0 0 -3.934 0 0.039 2.941 -0.482 1.678 1.48 -0.481833831744906 28.663 0 4 1659 3 "CCD match" 
+  24 2 -4.759000 4.410000 25.360000 999 A 104 -0.20333 -0.20333 "FD3 " " C2 " 6 0 3 E6E6E6  ""  104 ""  1 23.8 -2.491 0.483 2.184 0 0 -0.001 0 3.043 0 1.151 5.239 -0.203 2.002 1.775 -0.2033280302103 2.66 0 4 1660 3 "CCD match" 
+  25 2 -4.471000 5.648000 25.958000 999 A 104 -0.05117 -0.05117 "FD3 " " C3 " 6 0 3 E6E6E6  ""  104 ""  1 28.52 1.846 0.686 3.426 0 -0.975 -0.001 0 0.69 0 1.181 5.746 -0.051 2.002 1.775 -0.0511719354283682 5.574 1 4 1661 3 "CCD match" 
+  26 2 -3.443000 5.755000 26.929000 999 A 104 -0.12586 -0.12586 "FD3 " " C4 " 6 0 3 E6E6E6  ""  104 ""  1 27.44 1.087 0.678 2.347 0 -0.913 -0.009 0 1.287 0 0.218 5.15 -0.126 2.002 1.775 -0.125864438658077 7.221 1 4 1662 3 "CCD match" 
+  27 2 -3.019000 3.330000 26.677000 999 A 104 -0.05844 -0.05844 "FD3 " " C9 " 6 0 3 E6E6E6  ""  104 ""  1 25.16 -0.285 1.053 2.917 0 0 -0.009 0 0.45 0 1.709 4.857 -0.058 2.002 1.775 -0.0584405654156218 2.914 0 4 1663 3 "CCD match" 
+  28 2 -2.710000 4.586000 27.297000 999 A 104 0.00108 0.00108 "FD3 " " C10" 6 0 3 E6E6E6  ""  104 ""  1 25.37 -0.004 1.016 1.895 0 0 -0.009 0 -0.648 0 1.54 5.038 0.001 2.002 1.775 0.00107941880512791 2.66 0 4 1664 3 "CCD match" 
+  29 2 -4.054000 3.259000 25.707000 999 A 104 -0.00755 -0.00755 "FD3 " " C1 " 6 0 3 E6E6E6  ""  104 ""  1 22.18 0.117 0.627 1.854 0 -0.518 -0.009 0 0.679 0 0.958 4.501 -0.008 2.002 1.775 -0.00755250641490699 6.207 1 4 1665 3 "CCD match" 
+  30 2 -1.668000 4.628000 28.275000 999 A 104 -0.12788 -0.12788 "FD3 " " C5 " 6 0 3 E6E6E6  ""  104 ""  1 28.06 0.409 1.062 2.475 0 -0.739 -0.009 0 1.328 0 0.424 4.446 -0.128 2.002 1.775 -0.127880511411442 6.841 1 4 1666 3 "CCD match" 
+  31 2 -0.945000 3.441000 28.625000 999 A 104 -0.10434 -0.10434 "FD3 " " C6 " 6 0 3 E6E6E6  ""  104 ""  1 27.75 0.79 1.068 2.609 0 -0.648 -0.008 0 1.09 0 0.316 4.331 -0.104 2.002 1.775 -0.104336913292491 4.687 1 4 1667 3 "CCD match" 
+  32 2 -1.266000 2.211000 28.000000 999 A 104 -0.12864 -0.12864 "FD3 " " C7 " 6 0 3 E6E6E6  ""  104 ""  1 27.37 0.191 0.598 2.039 0 -0.495 -0.008 0 1.418 0 0.335 4.067 -0.129 2.002 1.775 -0.128644296357157 8.234 1 4 1668 3 "CCD match" 
+  33 2 -2.291000 2.150000 27.033000 999 A 104 -0.10308 -0.10308 "FD3 " " C8 " 6 0 3 E6E6E6  ""  104 ""  1 25.67 0.535 0.72 2.515 0 -0.435 -0.009 0 1.047 0 0.656 4.169 -0.103 2.002 1.775 -0.103081513615067 7.347 1 4 1669 3 "CCD match" 
+  34 41 -4.844965 7.185226 20.379999 999 A 21 0.15100 0.15100 "FD3 " " H66" 1 0 3 FFFFFF  ""  21 ""  <> <> -7.344 0.004 -8.239 0 0 0 0 -2.139 0 1.24 6.86 0.151 1.381 1.21 0.151002914743072 0 0 <> <> <> <>
+  35 41 -1.447812 4.582973 19.880804 999 A 21 0.13140 0.13140 "FD3 " " H64" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.085 0.004 -3.684 0 0 0 0 -1.061 0 -0.542 6.438 0.131 1.381 1.21 0.131402675568117 0 0 <> <> <> <>
+  36 41 -0.094629 6.495146 19.095161 999 A 21 0.13614 0.13614 "FD3 " " H63" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.38 0.001 -4.774 0 0 0 0 -0.913 0 -0.482 5.597 0.136 1.381 1.21 0.136142636677681 0 0 <> <> <> <>
+  37 41 -1.118437 8.758425 18.924248 999 A 21 0.12838 0.12838 "FD3 " " H62" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.856 0 -5.833 0 0 0 0 -2.902 0 -0.075 8.889 0.128 1.381 1.21 0.12837820293102 0 0 <> <> <> <>
+  38 43 -3.400893 11.407073 19.071173 999 A 21 0.35081 0.35081 "FD3 " "H431" 1 0 3 FFFFFF  ""  21 ""  <> <> -18.973 0.278 -23.936 0 0 0 0 -5.222 0 -0.019 6.938 0.351 0.996 0.25 0.350807107222078 0 0 <> <> <> <>
+  39 43 -2.009875 10.361187 18.893715 999 A 21 0.35081 0.35081 "FD3 " "H432" 1 0 3 FFFFFF  ""  21 ""  <> <> -17.767 0.1 -25.36 0 0 0 0 -7.669 0 -0.024 9.791 0.351 0.996 0.25 0.350807107222078 0 0 <> <> <> <>
+  40 44 -5.397790 10.520301 19.826500 999 A 21 0.32878 0.32878 "FD3 " "HN54" 1 0 3 FFFFFF  ""  21 ""  <> <> -13.897 0.175 -15.747 0 0 0 0 -2.005 0 -0.02 4.633 0.329 0.996 0.25 0.328778442974961 0 0 <> <> <> <>
+  41 41 -3.747637 3.642954 20.233506 999 A 21 0.07802 0.07802 "FD3 " "H341" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.892 0.057 3.872 0 0 0 0 -0.492 0 5.199 6.072 0.078 1.425 1.25 0.0780220473557997 0 0 <> <> <> <>
+  42 41 -5.122989 4.687432 20.389281 999 A 21 0.07802 0.07802 "FD3 " "H342" 1 0 3 FFFFFF  ""  21 ""  <> <> -1.187 0.031 -1.634 0 0 0 0 -0.303 0 -0.175 4.826 0.078 1.425 1.25 0.0780220473557997 1.677 0 <> <> <> <>
+  43 41 -4.206973 3.321321 22.439593 999 A 21 0.13133 0.13133 "FD3 " " H31" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.485 -0.016 -2.294 0 0 0 0 -0.429 0 0.636 4.416 0.131 1.425 1.25 0.131326063321341 0.353 0 <> <> <> <>
+  44 41 -0.862205 2.904328 21.241267 999 A 21 0.08900 0.08900 "FD3 " "H711" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.374 0.409 -2.007 0 0 0 0 -0.65 0 0.608 6.445 0.089 1.425 1.21 0.0889971532522559 0 0 <> <> <> <>
+  45 41 -2.593540 2.515057 21.651739 999 A 21 0.08900 0.08900 "FD3 " "H712" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.575 0.317 0.415 0 0 0 0 -0.275 0 0.948 4.908 0.089 1.425 1.21 0.0889971532522559 0 0 <> <> <> <>
+  46 41 -0.814520 0.727742 22.305670 999 A 21 0.06872 0.06872 "FD3 " "H721" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.334 0.147 0.258 0 0 0 0 -0.024 0 -0.2 3.185 0.069 1.425 1.25 0.0687173971124257 11.737 0 <> <> <> <>
+  47 41 -1.955782 1.207330 23.529777 999 A 21 0.06872 0.06872 "FD3 " "H722" 1 0 3 FFFFFF  ""  21 ""  <> <> 1.099 0.147 0.788 0 0 0 0 -0.24 0 -0.218 3.122 0.069 1.425 1.25 0.0687173971124257 8.736 0 <> <> <> <>
+  48 41 -0.401495 3.362216 25.325855 999 A 21 0.06872 0.06872 "FD3 " "H741" 1 0 3 FFFFFF  ""  21 ""  <> <> 0.453 0.154 -0.388 0 0 0 0 -0.97 0 -0.025 5.798 0.069 1.425 1.25 0.0687173971124257 0 0 <> <> <> <>
+  49 41 1.178184 3.477666 24.619414 999 A 21 0.06872 0.06872 "FD3 " "H742" 1 0 3 FFFFFF  ""  21 ""  <> <> -0.003 0.141 -0.535 0 0 0 0 -0.726 0 0.053 5.118 0.069 1.425 1.25 0.0687173971124257 0 0 <> <> <> <>
+  50 41 -0.551659 5.330850 24.019131 999 A 21 0.08900 0.08900 "FD3 " "H751" 1 0 3 FFFFFF  ""  21 ""  <> <> -2.554 0.368 -1.349 0 0 0 0 -1.371 0 2.209 7.606 0.089 1.425 1.21 0.0889971532522559 0 0 <> <> <> <>
+  51 41 0.331774 4.550778 22.613908 999 A 21 0.08900 0.08900 "FD3 " "H752" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.32 0.456 -3.848 0 0 0 0 -0.845 0 -0.14 6.539 0.089 1.425 1.21 0.0889971532522559 0 0 <> <> <> <>
+  52 44 -0.045115 1.358844 24.633907 999 A 21 0.38057 0.38057 "FD3 " "HN40" 1 0 3 FFFFFF  ""  21 ""  <> <> -3.085 0.032 -1.773 0 0 0 0 1.286 0 -0.006 3.417 0.381 0.996 0.25 0.380568594381016 0 0 <> <> <> <>
+  53 43 -5.410267 6.029056 22.586144 999 A 21 0.28657 0.28657 "FD3 " "HN29" 1 0 3 FFFFFF  ""  21 ""  <> <> -12.883 0.482 -12.796 0 0 0 0 -0.377 0 -0.019 5.068 0.287 0.996 0.25 0.286568221656303 0 0 <> <> <> <>
+  54 41 -5.033998 6.526423 25.679062 999 A 21 0.15787 0.15787 "FD3 " " H3 " 1 0 3 FFFFFF  ""  21 ""  <> <> -3.857 0.001 -3.398 0 0 0 0 -1.748 0 2.206 5.364 0.158 1.381 1.21 0.157869897944689 0 0 <> <> <> <>
+  55 41 -3.223333 6.711571 27.379686 999 A 21 0.14138 0.14138 "FD3 " " H4 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.935 0.018 -2.253 0 0 0 0 -0.481 0 0.145 3.997 0.141 1.381 1.21 0.141378492131111 1.027 0 <> <> <> <>
+  56 41 -4.295225 2.316211 25.238642 999 A 21 0.13890 0.13890 "FD3 " " H1 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.279 0.008 -1.458 0 0 0 0 -0.126 0 -0.061 3.001 0.139 1.381 1.21 0.13890143720908 6.163 0 <> <> <> <>
+  57 41 -1.418512 5.560933 28.758520 999 A 21 0.13849 0.13849 "FD3 " " H5 " 1 0 3 FFFFFF  ""  21 ""  <> <> -1.142 0.008 -1.497 0 0 0 0 -0.102 0 -0.261 3.01 0.138 1.381 1.21 0.138494261414827 6.078 0 <> <> <> <>
+  58 41 -0.158052 3.486000 29.363301 999 A 21 0.13616 0.13616 "FD3 " " H6 " 1 0 3 FFFFFF  ""  21 ""  <> <> 0.043 0 -1.602 0 0 0 0 -1.27 0 -0.375 3.395 0.136 1.381 1.21 0.136156744857567 0 0 <> <> <> <>
+  59 41 -0.724949 1.314138 28.263255 999 A 21 0.13664 0.13664 "FD3 " " H7 " 1 0 3 FFFFFF  ""  21 ""  <> <> 1.592 0 -0.369 0 0 0 0 -1.703 0 -0.258 2.952 0.137 1.381 1.21 0.136635189515065 18.576 0 <> <> <> <>
+  60 41 -2.525671 1.207601 26.560545 999 A 21 0.13601 0.13601 "FD3 " " H8 " 1 0 3 FFFFFF  ""  21 ""  <> <> -0.142 0.007 -0.882 0 0 0 0 -0.579 0 -0.167 2.9 0.136 1.381 1.21 0.136005796766166 13.953 0 <> <> <> <>
+  61 44 -5.483508 8.815228 20.208178 999 A 21 0.00000 0.00000 "FD3 " "HN54" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
+  62 44 0.831517 1.722032 23.315829 999 A 21 0.00000 0.00000 "FD3 " "HN40" 1 0 3 FFFFFF  ""  1 ""  <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <> <>
+  :::
+ } 
+ m_bond[65] { 
+  # First column is bond index #
+  i_m_from
+  i_m_to
+  i_m_order
+  i_m_from_rep
+  i_m_to_rep
+  :::
+  1 1 2 2 3 3
+  2 1 3 1 3 3
+  3 1 10 1 3 3
+  4 2 6 1 3 3
+  5 2 34 1 3 3
+  6 3 4 2 3 3
+  7 3 35 1 3 3
+  8 4 5 1 3 3
+  9 4 36 1 3 3
+  10 5 6 2 3 3
+  11 5 37 1 3 3
+  12 6 7 1 3 3
+  13 7 8 1 3 3
+  14 7 9 2 3 3
+  15 8 38 1 3 3
+  16 8 39 1 3 3
+  17 9 40 1 3 3
+  18 9 61 1 3 3
+  19 10 11 1 3 3
+  20 10 41 1 3 3
+  21 10 42 1 3 3
+  22 11 12 1 3 3
+  23 11 20 1 3 3
+  24 11 43 1 3 3
+  25 12 13 2 3 3
+  26 12 14 1 3 3
+  27 14 15 1 3 3
+  28 14 18 1 3 3
+  29 15 16 1 3 3
+  30 15 44 1 3 3
+  31 15 45 1 3 3
+  32 16 19 1 3 3
+  33 16 46 1 3 3
+  34 16 47 1 3 3
+  35 17 18 1 3 3
+  36 17 19 1 3 3
+  37 17 48 1 3 3
+  38 17 49 1 3 3
+  39 18 50 1 3 3
+  40 18 51 1 3 3
+  41 19 52 1 3 3
+  42 19 62 1 3 3
+  43 20 21 1 3 3
+  44 20 53 1 3 3
+  45 21 22 2 3 3
+  46 21 23 2 3 3
+  47 21 24 1 3 3
+  48 24 25 2 3 3
+  49 24 29 1 3 3
+  50 25 26 1 3 3
+  51 25 54 1 3 3
+  52 26 28 2 3 3
+  53 26 55 1 3 3
+  54 27 28 1 3 3
+  55 27 29 2 3 3
+  56 27 33 1 3 3
+  57 28 30 1 3 3
+  58 29 56 1 3 3
+  59 30 31 2 3 3
+  60 30 57 1 3 3
+  61 31 32 1 3 3
+  62 31 58 1 3 3
+  63 32 33 2 3 3
+  64 32 59 1 3 3
+  65 33 60 1 3 3
+  :::
+ } 
+} 
+
diff --git a/protons/tests/cli-tests/param-cli/1D-source.pdb b/protons/tests/cli-tests/param-cli/1D-source.pdb
new file mode 100644
index 0000000..6d2af7e
--- /dev/null
+++ b/protons/tests/cli-tests/param-cli/1D-source.pdb
@@ -0,0 +1,3478 @@
+HEADER    HYDROLASE                               25-SEP-01   1K1L
+REMARK   4 1K1L COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
+REMARK 888
+REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
+TITLE     BOVINE TRYPSIN-INHIBITOR COMPLEX
+EXPDTA    X-RAY DIFFRACTION
+REMARK   2 RESOLUTION.    2.50 ANGSTROMS
+REMARK 200  TEMPERATURE           (KELVIN) : 287.00
+REMARK 200  PH                             : NULL
+REMARK 350 BIOMOLECULE:  1
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
+REMARK 350   BIOMT1  1   1.000000 0.000000 0.000000   0.000000
+REMARK 350   BIOMT2  1   0.000000 1.000000 0.000000   0.000000
+REMARK 350   BIOMT3  1   0.000000 0.000000 1.000000   0.000000
+CRYST1   63.277   68.832   63.715  90.00  90.00  90.00 P 21 21 21    4
+HET     CA  A 480       1
+HET    FD3  A 999      33
+HET    FD3  A 999      27
+HETNAM      CA CALCIUM ION
+HETNAM     FD3 N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L- PHENYLALANINE
+HETNAM   2 FD3  PIPERAZIDE
+FORMUL   1   CA    CA 2+
+FORMUL   2  FD3    2(C24 H27 N5 O3 S)
+FORMUL   4  HOH   *24(H2 0)
+MODEL        1
+ATOM      1  N   ILE A  16      -3.322   7.485  10.834  1.00 16.47           N1+
+ATOM      2  CA  ILE A  16      -3.676   8.927  10.832  1.00 13.90           C  
+ATOM      3  C   ILE A  16      -5.151   9.072  10.501  1.00 14.74           C  
+ATOM      4  O   ILE A  16      -5.607   8.586   9.470  1.00 12.94           O  
+ATOM      5  CB  ILE A  16      -2.837   9.696   9.789  1.00 13.27           C  
+ATOM      6  CG1 ILE A  16      -1.353   9.597  10.140  1.00 13.99           C  
+ATOM      7  CG2 ILE A  16      -3.256  11.158   9.727  1.00 12.81           C  
+ATOM      8  CD1 ILE A  16      -0.963  10.371  11.374  1.00  8.45           C  
+ATOM      9  H1  ILE A  16      -2.342   7.379  11.053  1.00  0.00           H  
+ATOM     10  H2  ILE A  16      -3.876   7.003  11.527  1.00  0.00           H  
+ATOM     11  H3  ILE A  16      -3.507   7.091   9.923  1.00  0.00           H  
+ATOM     12  HA  ILE A  16      -3.488   9.344  11.821  1.00  0.00           H  
+ATOM     13  HB  ILE A  16      -2.996   9.244   8.810  1.00  0.00           H  
+ATOM     14 HG13 ILE A  16      -0.758   9.941   9.294  1.00  0.00           H  
+ATOM     15 HG12 ILE A  16      -1.081   8.549  10.270  1.00  0.00           H  
+ATOM     16 HG21 ILE A  16      -2.651  11.679   8.985  1.00  0.00           H  
+ATOM     17 HG22 ILE A  16      -4.308  11.224   9.448  1.00  0.00           H  
+ATOM     18 HG23 ILE A  16      -3.110  11.620  10.703  1.00  0.00           H  
+ATOM     19 HD11 ILE A  16       0.105  10.251  11.557  1.00  0.00           H  
+ATOM     20 HD12 ILE A  16      -1.189  11.427  11.228  1.00  0.00           H  
+ATOM     21 HD13 ILE A  16      -1.522   9.995  12.231  1.00  0.00           H  
+ATOM     22  N   VAL A  17      -5.899   9.694  11.409  1.00 16.59           N  
+ATOM     23  CA  VAL A  17      -7.330   9.930  11.242  1.00 11.40           C  
+ATOM     24  C   VAL A  17      -7.470  11.365  10.768  1.00 14.62           C  
+ATOM     25  O   VAL A  17      -6.837  12.269  11.324  1.00 14.42           O  
+ATOM     26  CG2 VAL A  17      -7.840   8.378  13.152  1.00 10.95           C  
+ATOM     27  CB  VAL A  17      -8.083   9.768  12.576  1.00 12.17           C  
+ATOM     28  CG1 VAL A  17      -9.567  10.010  12.389  1.00  6.47           C  
+ATOM     29  H   VAL A  17      -5.480  10.029  12.265  1.00  0.00           H  
+ATOM     30  HA  VAL A  17      -7.738   9.248  10.496  1.00  0.00           H  
+ATOM     31  HB  VAL A  17      -7.699  10.506  13.281  1.00  0.00           H  
+ATOM     32 HG11 VAL A  17     -10.078   9.890  13.344  1.00  0.00           H  
+ATOM     33 HG12 VAL A  17      -9.727  11.022  12.016  1.00  0.00           H  
+ATOM     34 HG13 VAL A  17      -9.965   9.292  11.672  1.00  0.00           H  
+ATOM     35 HG21 VAL A  17      -8.377   8.276  14.095  1.00  0.00           H  
+ATOM     36 HG22 VAL A  17      -8.195   7.625  12.448  1.00  0.00           H  
+ATOM     37 HG23 VAL A  17      -6.773   8.237  13.325  1.00  0.00           H  
+ATOM     38  N   GLY A  18      -8.267  11.579   9.730  1.00 16.64           N  
+ATOM     39  CA  GLY A  18      -8.452  12.912   9.200  1.00 15.60           C  
+ATOM     40  C   GLY A  18      -7.261  13.498   8.449  1.00 18.02           C  
+ATOM     41  O   GLY A  18      -7.265  14.679   8.112  1.00 23.78           O  
+ATOM     42  H   GLY A  18      -8.754  10.806   9.299  1.00  0.00           H  
+ATOM     43  HA2 GLY A  18      -8.733  13.585  10.010  1.00  0.00           H  
+ATOM     44  HA3 GLY A  18      -9.327  12.923   8.551  1.00  0.00           H  
+ATOM     45  N   GLY A  19      -6.253  12.694   8.179  1.00 18.41           N  
+ATOM     46  CA  GLY A  19      -5.105  13.231   7.458  1.00 18.20           C  
+ATOM     47  C   GLY A  19      -5.267  13.123   5.956  1.00 19.43           C  
+ATOM     48  O   GLY A  19      -6.377  12.920   5.461  1.00 22.79           O  
+ATOM     49  H   GLY A  19      -6.286  11.728   8.470  1.00  0.00           H  
+ATOM     50  HA3 GLY A  19      -4.204  12.700   7.764  1.00  0.00           H  
+ATOM     51  HA2 GLY A  19      -4.961  14.276   7.733  1.00  0.00           H  
+ATOM     52  N   TYR A  20      -4.150  13.171   5.247  1.00 17.22           N  
+ATOM     53  CA  TYR A  20      -4.131  13.078   3.785  1.00 13.30           C  
+ATOM     54  C   TYR A  20      -2.931  12.266   3.289  1.00 12.72           C  
+ATOM     55  O   TYR A  20      -1.960  12.109   4.008  1.00 13.34           O  
+ATOM     56  CB  TYR A  20      -4.077  14.480   3.178  1.00 13.81           C  
+ATOM     57  CG  TYR A  20      -2.849  15.275   3.558  1.00 13.59           C  
+ATOM     58  CD1 TYR A  20      -2.814  16.020   4.737  1.00 12.36           C  
+ATOM     59  CD2 TYR A  20      -1.715  15.286   2.741  1.00 14.06           C  
+ATOM     60  CE1 TYR A  20      -1.676  16.751   5.094  1.00  9.19           C  
+ATOM     61  CE2 TYR A  20      -0.579  16.009   3.087  1.00  9.79           C  
+ATOM     62  CZ  TYR A  20      -0.567  16.738   4.263  1.00 10.94           C  
+ATOM     63  OH  TYR A  20       0.570  17.437   4.611  1.00 13.33           O  
+ATOM     64  H   TYR A  20      -3.260  13.276   5.713  1.00  0.00           H  
+ATOM     65  HA  TYR A  20      -5.046  12.588   3.453  1.00  0.00           H  
+ATOM     66  HB2 TYR A  20      -4.970  15.034   3.468  1.00  0.00           H  
+ATOM     67  HB3 TYR A  20      -4.138  14.406   2.092  1.00  0.00           H  
+ATOM     68  HD1 TYR A  20      -3.674  16.038   5.390  1.00  0.00           H  
+ATOM     69  HD2 TYR A  20      -1.709  14.725   1.818  1.00  0.00           H  
+ATOM     70  HE1 TYR A  20      -1.666  17.320   6.012  1.00  0.00           H  
+ATOM     71  HE2 TYR A  20       0.285  15.999   2.440  1.00  0.00           H  
+ATOM     72  HH  TYR A  20       1.238  17.322   3.931  1.00  0.00           H  
+ATOM     73  N   THR A  21      -2.997  11.758   2.065  1.00 13.78           N  
+ATOM     74  CA  THR A  21      -1.885  10.992   1.500  1.00 13.91           C  
+ATOM     75  C   THR A  21      -0.701  11.928   1.326  1.00 16.61           C  
+ATOM     76  O   THR A  21      -0.812  12.941   0.636  1.00 23.11           O  
+ATOM     77  CB  THR A  21      -2.249  10.411   0.124  1.00 15.12           C  
+ATOM     78  OG1 THR A  21      -3.321   9.472   0.269  1.00 20.88           O  
+ATOM     79  CG2 THR A  21      -1.057   9.707  -0.497  1.00 16.13           C  
+ATOM     80  H   THR A  21      -3.826  11.897   1.505  1.00  0.00           H  
+ATOM     81  HA  THR A  21      -1.615  10.183   2.179  1.00  0.00           H  
+ATOM     82  HB  THR A  21      -2.569  11.220  -0.533  1.00  0.00           H  
+ATOM     83  HG1 THR A  21      -3.548   9.109  -0.590  1.00  0.00           H  
+ATOM     84 HG21 THR A  21      -1.339   9.304  -1.470  1.00  0.00           H  
+ATOM     85 HG22 THR A  21      -0.239  10.417  -0.621  1.00  0.00           H  
+ATOM     86 HG23 THR A  21      -0.736   8.893   0.153  1.00  0.00           H  
+ATOM     87  N   CYS A  22       0.433  11.585   1.927  1.00 16.80           N  
+ATOM     88  CA  CYS A  22       1.626  12.425   1.851  1.00 15.43           C  
+ATOM     89  C   CYS A  22       2.159  12.611   0.445  1.00 18.24           C  
+ATOM     90  O   CYS A  22       2.333  13.734  -0.032  1.00 23.34           O  
+ATOM     91  CB  CYS A  22       2.751  11.843   2.709  1.00 11.24           C  
+ATOM     92  SG  CYS A  22       2.335  11.610   4.459  1.00 14.50           S  
+ATOM     93  H   CYS A  22       0.486  10.724   2.453  1.00  0.00           H  
+ATOM     94  HA  CYS A  22       1.373  13.408   2.248  1.00  0.00           H  
+ATOM     95  HB2 CYS A  22       3.632  12.480   2.629  1.00  0.00           H  
+ATOM     96  HB3 CYS A  22       3.073  10.892   2.285  1.00  0.00           H  
+ATOM     97  N   GLY A  23       2.418  11.496  -0.218  1.00 22.07           N  
+ATOM     98  CA  GLY A  23       2.989  11.532  -1.548  1.00 21.99           C  
+ATOM     99  C   GLY A  23       4.279  10.745  -1.415  1.00 21.86           C  
+ATOM    100  O   GLY A  23       4.997  10.885  -0.423  1.00 22.98           O  
+ATOM    101  H   GLY A  23       2.217  10.600   0.203  1.00  0.00           H  
+ATOM    102  HA3 GLY A  23       3.222  12.563  -1.813  1.00  0.00           H  
+ATOM    103  HA2 GLY A  23       2.323  11.018  -2.241  1.00  0.00           H  
+ATOM    104  N   ALA A  24       4.574   9.915  -2.407  1.00 20.63           N  
+ATOM    105  CA  ALA A  24       5.760   9.079  -2.389  1.00 18.64           C  
+ATOM    106  C   ALA A  24       7.033   9.777  -1.941  1.00 19.48           C  
+ATOM    107  O   ALA A  24       7.450  10.770  -2.527  1.00 22.54           O  
+ATOM    108  CB  ALA A  24       5.962   8.432  -3.748  1.00 19.64           C  
+ATOM    109  H   ALA A  24       3.964   9.850  -3.209  1.00  0.00           H  
+ATOM    110  HA  ALA A  24       5.571   8.274  -1.678  1.00  0.00           H  
+ATOM    111  HB1 ALA A  24       6.854   7.807  -3.724  1.00  0.00           H  
+ATOM    112  HB2 ALA A  24       5.095   7.818  -3.991  1.00  0.00           H  
+ATOM    113  HB3 ALA A  24       6.082   9.207  -4.506  1.00  0.00           H  
+ATOM    114  N   ASN A  25       7.596   9.285  -0.844  1.00 21.80           N  
+ATOM    115  CA  ASN A  25       8.848   9.779  -0.281  1.00 21.67           C  
+ATOM    116  C   ASN A  25       8.946  11.269   0.046  1.00 22.77           C  
+ATOM    117  O   ASN A  25      10.036  11.841   0.022  1.00 21.27           O  
+ATOM    118  CB  ASN A  25      10.014   9.387  -1.189  1.00 25.53           C  
+ATOM    119  CG  ASN A  25      10.044   7.902  -1.500  1.00 25.15           C  
+ATOM    120  OD1 ASN A  25      10.376   7.075  -0.647  1.00 25.11           O  
+ATOM    121  ND2 ASN A  25       9.727   7.558  -2.741  1.00 23.24           N  
+ATOM    122  H   ASN A  25       7.155   8.524  -0.348  1.00  0.00           H  
+ATOM    123  HA  ASN A  25       8.996   9.246   0.658  1.00  0.00           H  
+ATOM    124  HB2 ASN A  25      10.953   9.677  -0.718  1.00  0.00           H  
+ATOM    125  HB3 ASN A  25       9.954   9.951  -2.120  1.00  0.00           H  
+ATOM    126 HD21 ASN A  25       9.728   6.585  -3.011  1.00  0.00           H  
+ATOM    127 HD22 ASN A  25       9.484   8.269  -3.416  1.00  0.00           H  
+ATOM    128  N   THR A  26       7.824  11.896   0.379  1.00 24.19           N  
+ATOM    129  CA  THR A  26       7.840  13.317   0.724  1.00 22.93           C  
+ATOM    130  C   THR A  26       8.292  13.541   2.169  1.00 20.32           C  
+ATOM    131  O   THR A  26       8.578  14.665   2.575  1.00 19.54           O  
+ATOM    132  CG2 THR A  26       6.243  14.152  -1.007  1.00 20.72           C  
+ATOM    133  CB  THR A  26       6.471  13.969   0.482  1.00 19.90           C  
+ATOM    134  OG1 THR A  26       5.438  13.135   1.021  1.00 22.46           O  
+ATOM    135  H   THR A  26       6.949  11.391   0.396  1.00  0.00           H  
+ATOM    136  HA  THR A  26       8.561  13.809   0.071  1.00  0.00           H  
+ATOM    137  HB  THR A  26       6.443  14.941   0.973  1.00  0.00           H  
+ATOM    138  HG1 THR A  26       4.583  13.545   0.869  1.00  0.00           H  
+ATOM    139 HG21 THR A  26       5.270  14.615  -1.172  1.00  0.00           H  
+ATOM    140 HG22 THR A  26       7.024  14.792  -1.419  1.00  0.00           H  
+ATOM    141 HG23 THR A  26       6.271  13.181  -1.501  1.00  0.00           H  
+ATOM    142  N   VAL A  27       8.310  12.460   2.944  1.00 21.46           N  
+ATOM    143  CA  VAL A  27       8.739  12.468   4.345  1.00 16.34           C  
+ATOM    144  C   VAL A  27       9.821  11.388   4.395  1.00 15.28           C  
+ATOM    145  O   VAL A  27       9.603  10.291   4.914  1.00 13.12           O  
+ATOM    146  CG2 VAL A  27       6.369  12.981   5.024  1.00  9.10           C  
+ATOM    147  CB  VAL A  27       7.566  12.085   5.285  1.00 14.38           C  
+ATOM    148  CG1 VAL A  27       7.989  12.186   6.727  1.00  9.36           C  
+ATOM    149  H   VAL A  27       8.017  11.568   2.573  1.00  0.00           H  
+ATOM    150  HA  VAL A  27       9.151  13.440   4.617  1.00  0.00           H  
+ATOM    151  HB  VAL A  27       7.279  11.054   5.079  1.00  0.00           H  
+ATOM    152 HG11 VAL A  27       7.153  11.914   7.371  1.00  0.00           H  
+ATOM    153 HG12 VAL A  27       8.824  11.509   6.910  1.00  0.00           H  
+ATOM    154 HG13 VAL A  27       8.297  13.209   6.945  1.00  0.00           H  
+ATOM    155 HG21 VAL A  27       5.553  12.701   5.690  1.00  0.00           H  
+ATOM    156 HG22 VAL A  27       6.646  14.020   5.205  1.00  0.00           H  
+ATOM    157 HG23 VAL A  27       6.048  12.866   3.989  1.00  0.00           H  
+ATOM    158  N   PRO A  28      11.009  11.698   3.855  1.00 13.83           N  
+ATOM    159  CA  PRO A  28      12.180  10.821   3.772  1.00 11.86           C  
+ATOM    160  C   PRO A  28      12.805  10.318   5.070  1.00 13.85           C  
+ATOM    161  O   PRO A  28      13.653   9.421   5.042  1.00 16.26           O  
+ATOM    162  CB  PRO A  28      13.163  11.661   2.958  1.00 14.76           C  
+ATOM    163  CG  PRO A  28      12.835  13.053   3.377  1.00  9.70           C  
+ATOM    164  CD  PRO A  28      11.337  13.049   3.361  1.00 12.94           C  
+ATOM    165  HA  PRO A  28      11.906   9.952   3.173  1.00  0.00           H  
+ATOM    166  HB3 PRO A  28      12.943  11.544   1.897  1.00  0.00           H  
+ATOM    167  HB2 PRO A  28      14.181  11.423   3.267  1.00  0.00           H  
+ATOM    168  HG3 PRO A  28      13.200  13.750   2.623  1.00  0.00           H  
+ATOM    169  HG2 PRO A  28      13.183  13.212   4.398  1.00  0.00           H  
+ATOM    170  HD2 PRO A  28      10.968  13.790   4.070  1.00  0.00           H  
+ATOM    171  HD3 PRO A  28      10.988  13.150   2.333  1.00  0.00           H  
+ATOM    172  N   TYR A  29      12.426  10.904   6.198  1.00 10.84           N  
+ATOM    173  CA  TYR A  29      12.979  10.477   7.480  1.00  7.27           C  
+ATOM    174  C   TYR A  29      12.020   9.542   8.184  1.00  9.23           C  
+ATOM    175  O   TYR A  29      12.327   9.057   9.276  1.00 14.11           O  
+ATOM    176  CB  TYR A  29      13.255  11.678   8.378  1.00  7.16           C  
+ATOM    177  CG  TYR A  29      12.078  12.609   8.471  1.00  8.28           C  
+ATOM    178  CD1 TYR A  29      11.044  12.375   9.384  1.00  7.61           C  
+ATOM    179  CD2 TYR A  29      11.959  13.687   7.600  1.00  6.00           C  
+ATOM    180  CE1 TYR A  29       9.916  13.196   9.420  1.00  6.00           C  
+ATOM    181  CE2 TYR A  29      10.847  14.508   7.627  1.00  8.00           C  
+ATOM    182  CZ  TYR A  29       9.825  14.261   8.538  1.00  8.05           C  
+ATOM    183  OH  TYR A  29       8.730  15.093   8.574  1.00 10.62           O  
+ATOM    184  H   TYR A  29      11.749  11.653   6.175  1.00  0.00           H  
+ATOM    185  HA  TYR A  29      13.916   9.950   7.300  1.00  0.00           H  
+ATOM    186  HB2 TYR A  29      14.119  12.223   7.998  1.00  0.00           H  
+ATOM    187  HB3 TYR A  29      13.522  11.330   9.376  1.00  0.00           H  
+ATOM    188  HD1 TYR A  29      11.111  11.548  10.076  1.00  0.00           H  
+ATOM    189  HD2 TYR A  29      12.743  13.894   6.887  1.00  0.00           H  
+ATOM    190  HE1 TYR A  29       9.126  12.998  10.130  1.00  0.00           H  
+ATOM    191  HE2 TYR A  29      10.773  15.339   6.942  1.00  0.00           H  
+ATOM    192  HH  TYR A  29       8.823  15.774   7.903  1.00  0.00           H  
+ATOM    193  N   GLN A  30      10.861   9.303   7.571  1.00  8.84           N  
+ATOM    194  CA  GLN A  30       9.841   8.426   8.147  1.00 10.18           C  
+ATOM    195  C   GLN A  30      10.305   6.979   8.055  1.00 10.39           C  
+ATOM    196  O   GLN A  30      10.745   6.511   7.000  1.00 11.99           O  
+ATOM    197  CB  GLN A  30       8.503   8.621   7.427  1.00  9.37           C  
+ATOM    198  CG  GLN A  30       7.366   7.699   7.857  1.00 12.62           C  
+ATOM    199  CD  GLN A  30       6.814   7.987   9.248  1.00  8.09           C  
+ATOM    200  OE1 GLN A  30       6.835   7.124  10.116  1.00 12.34           O  
+ATOM    201  NE2 GLN A  30       6.283   9.181   9.452  1.00  9.88           N  
+ATOM    202  H   GLN A  30      10.664   9.733   6.679  1.00  0.00           H  
+ATOM    203  HA  GLN A  30       9.712   8.685   9.198  1.00  0.00           H  
+ATOM    204  HB3 GLN A  30       8.656   8.525   6.352  1.00  0.00           H  
+ATOM    205  HB2 GLN A  30       8.185   9.658   7.534  1.00  0.00           H  
+ATOM    206  HG2 GLN A  30       7.703   6.664   7.810  1.00  0.00           H  
+ATOM    207  HG3 GLN A  30       6.558   7.759   7.128  1.00  0.00           H  
+ATOM    208 HE21 GLN A  30       5.904   9.417  10.358  1.00  0.00           H  
+ATOM    209 HE22 GLN A  30       6.256   9.857   8.702  1.00  0.00           H  
+ATOM    210  N   VAL A  31      10.228   6.287   9.183  1.00 13.88           N  
+ATOM    211  CA  VAL A  31      10.655   4.899   9.274  1.00  9.84           C  
+ATOM    212  C   VAL A  31       9.493   4.001   9.680  1.00  9.57           C  
+ATOM    213  O   VAL A  31       8.586   4.418  10.406  1.00  8.28           O  
+ATOM    214  CB  VAL A  31      11.813   4.765  10.308  1.00  6.00           C  
+ATOM    215  CG1 VAL A  31      11.976   3.356  10.761  1.00  9.26           C  
+ATOM    216  CG2 VAL A  31      13.102   5.260   9.716  1.00  6.52           C  
+ATOM    217  H   VAL A  31       9.863   6.722  10.018  1.00  0.00           H  
+ATOM    218  HA  VAL A  31      11.019   4.580   8.297  1.00  0.00           H  
+ATOM    219  HB  VAL A  31      11.573   5.380  11.175  1.00  0.00           H  
+ATOM    220 HG11 VAL A  31      12.792   3.298  11.482  1.00  0.00           H  
+ATOM    221 HG12 VAL A  31      11.053   3.015  11.230  1.00  0.00           H  
+ATOM    222 HG13 VAL A  31      12.203   2.722   9.904  1.00  0.00           H  
+ATOM    223 HG21 VAL A  31      13.902   5.160  10.450  1.00  0.00           H  
+ATOM    224 HG22 VAL A  31      13.346   4.672   8.832  1.00  0.00           H  
+ATOM    225 HG23 VAL A  31      12.995   6.308   9.436  1.00  0.00           H  
+ATOM    226  N   SER A  32       9.485   2.793   9.137  1.00 10.01           N  
+ATOM    227  CA  SER A  32       8.474   1.811   9.474  1.00 12.95           C  
+ATOM    228  C   SER A  32       9.193   0.688  10.220  1.00 15.91           C  
+ATOM    229  O   SER A  32      10.189   0.151   9.731  1.00 17.87           O  
+ATOM    230  CB  SER A  32       7.807   1.255   8.210  1.00 10.65           C  
+ATOM    231  OG  SER A  32       6.983   0.135   8.519  1.00  8.96           O  
+ATOM    232  H   SER A  32      10.197   2.535   8.468  1.00  0.00           H  
+ATOM    233  HA  SER A  32       7.722   2.262  10.121  1.00  0.00           H  
+ATOM    234  HB3 SER A  32       8.575   0.955   7.497  1.00  0.00           H  
+ATOM    235  HB2 SER A  32       7.202   2.034   7.746  1.00  0.00           H  
+ATOM    236  HG  SER A  32       6.577  -0.196   7.714  1.00  0.00           H  
+ATOM    237  N   LEU A  33       8.742   0.386  11.432  1.00 16.37           N  
+ATOM    238  CA  LEU A  33       9.340  -0.698  12.201  1.00 14.32           C  
+ATOM    239  C   LEU A  33       8.516  -1.919  11.815  1.00 12.76           C  
+ATOM    240  O   LEU A  33       7.288  -1.923  11.930  1.00 12.22           O  
+ATOM    241  CB  LEU A  33       9.285  -0.414  13.707  1.00 11.52           C  
+ATOM    242  CG  LEU A  33       9.986   0.874  14.160  1.00  7.83           C  
+ATOM    243  CD1 LEU A  33      10.012   0.948  15.672  1.00  6.31           C  
+ATOM    244  CD2 LEU A  33      11.393   0.944  13.589  1.00  6.00           C  
+ATOM    245  H   LEU A  33       7.976   0.910  11.831  1.00  0.00           H  
+ATOM    246  HA  LEU A  33      10.375  -0.841  11.891  1.00  0.00           H  
+ATOM    247  HB2 LEU A  33       9.704  -1.262  14.249  1.00  0.00           H  
+ATOM    248  HB3 LEU A  33       8.245  -0.391  14.031  1.00  0.00           H  
+ATOM    249  HG  LEU A  33       9.419   1.725  13.783  1.00  0.00           H  
+ATOM    250 HD11 LEU A  33      10.512   1.866  15.983  1.00  0.00           H  
+ATOM    251 HD12 LEU A  33       8.991   0.943  16.054  1.00  0.00           H  
+ATOM    252 HD13 LEU A  33      10.552   0.088  16.069  1.00  0.00           H  
+ATOM    253 HD21 LEU A  33      11.875   1.864  13.921  1.00  0.00           H  
+ATOM    254 HD22 LEU A  33      11.970   0.087  13.936  1.00  0.00           H  
+ATOM    255 HD23 LEU A  33      11.345   0.932  12.500  1.00  0.00           H  
+ATOM    256  N   ASN A  34       9.189  -2.932  11.299  1.00 11.73           N  
+ATOM    257  CA  ASN A  34       8.514  -4.123  10.833  1.00 11.44           C  
+ATOM    258  C   ASN A  34       8.990  -5.414  11.483  1.00 12.09           C  
+ATOM    259  O   ASN A  34      10.174  -5.586  11.765  1.00 11.08           O  
+ATOM    260  ND2 ASN A  34       6.906  -5.142   8.011  1.00  8.23           N  
+ATOM    261  CB  ASN A  34       8.691  -4.210   9.321  1.00  9.46           C  
+ATOM    262  CG  ASN A  34       7.993  -5.397   8.720  1.00 10.64           C  
+ATOM    263  OD1 ASN A  34       8.437  -6.534   8.864  1.00 15.24           O  
+ATOM    264  H   ASN A  34      10.195  -2.884  11.224  1.00  0.00           H  
+ATOM    265  HA  ASN A  34       7.450  -4.012  11.042  1.00  0.00           H  
+ATOM    266  HB3 ASN A  34       9.754  -4.256   9.083  1.00  0.00           H  
+ATOM    267  HB2 ASN A  34       8.315  -3.297   8.859  1.00  0.00           H  
+ATOM    268 HD21 ASN A  34       6.394  -5.899   7.582  1.00  0.00           H  
+ATOM    269 HD22 ASN A  34       6.588  -4.190   7.898  1.00  0.00           H  
+ATOM    270  N   SER A  37       8.042  -6.307  11.735  1.00 13.97           N  
+ATOM    271  CA  SER A  37       8.326  -7.617  12.314  1.00 17.31           C  
+ATOM    272  C   SER A  37       7.321  -8.576  11.672  1.00 16.07           C  
+ATOM    273  O   SER A  37       6.523  -9.208  12.358  1.00 18.59           O  
+ATOM    274  CB  SER A  37       8.159  -7.587  13.842  1.00 14.65           C  
+ATOM    275  OG  SER A  37       6.819  -7.308  14.214  1.00 19.00           O  
+ATOM    276  H   SER A  37       7.078  -6.092  11.525  1.00  0.00           H  
+ATOM    277  HA  SER A  37       9.341  -7.921  12.059  1.00  0.00           H  
+ATOM    278  HB2 SER A  37       8.818  -6.828  14.264  1.00  0.00           H  
+ATOM    279  HB3 SER A  37       8.458  -8.549  14.259  1.00  0.00           H  
+ATOM    280  HG  SER A  37       6.748  -7.296  15.171  1.00  0.00           H  
+ATOM    281  N   GLY A  38       7.359  -8.667  10.347  1.00 15.12           N  
+ATOM    282  CA  GLY A  38       6.421  -9.512   9.629  1.00 14.70           C  
+ATOM    283  C   GLY A  38       5.167  -8.716   9.332  1.00 12.05           C  
+ATOM    284  O   GLY A  38       4.224  -9.214   8.718  1.00 11.06           O  
+ATOM    285  H   GLY A  38       8.047  -8.144   9.824  1.00  0.00           H  
+ATOM    286  HA2 GLY A  38       6.166 -10.375  10.244  1.00  0.00           H  
+ATOM    287  HA3 GLY A  38       6.872  -9.841   8.693  1.00  0.00           H  
+ATOM    288  N   TYR A  39       5.173  -7.465   9.786  1.00 11.95           N  
+ATOM    289  CA  TYR A  39       4.076  -6.518   9.617  1.00 13.34           C  
+ATOM    290  C   TYR A  39       4.511  -5.190  10.239  1.00 11.84           C  
+ATOM    291  O   TYR A  39       5.442  -5.163  11.043  1.00 12.76           O  
+ATOM    292  CE2 TYR A  39       2.691  -6.190  14.020  1.00 11.51           C  
+ATOM    293  CZ  TYR A  39       3.259  -7.313  14.573  1.00 14.39           C  
+ATOM    294  OH  TYR A  39       3.429  -7.378  15.931  1.00 20.97           O  
+ATOM    295  CB  TYR A  39       2.809  -7.031  10.317  1.00 11.17           C  
+ATOM    296  CG  TYR A  39       2.936  -7.147  11.816  1.00 11.03           C  
+ATOM    297  CD1 TYR A  39       3.501  -8.276  12.401  1.00 14.46           C  
+ATOM    298  CD2 TYR A  39       2.532  -6.110  12.648  1.00 11.75           C  
+ATOM    299  CE1 TYR A  39       3.666  -8.363  13.772  1.00 12.57           C  
+ATOM    300  H   TYR A  39       5.977  -7.113  10.287  1.00  0.00           H  
+ATOM    301  HA  TYR A  39       3.875  -6.376   8.555  1.00  0.00           H  
+ATOM    302  HB2 TYR A  39       2.534  -8.001   9.902  1.00  0.00           H  
+ATOM    303  HB3 TYR A  39       1.972  -6.376  10.075  1.00  0.00           H  
+ATOM    304  HD1 TYR A  39       3.819  -9.103  11.783  1.00  0.00           H  
+ATOM    305  HD2 TYR A  39       2.085  -5.222  12.226  1.00  0.00           H  
+ATOM    306  HE1 TYR A  39       4.110  -9.246  14.208  1.00  0.00           H  
+ATOM    307  HE2 TYR A  39       2.370  -5.373  14.649  1.00  0.00           H  
+ATOM    308  HH  TYR A  39       3.095  -6.573  16.335  1.00  0.00           H  
+ATOM    309  N   HIS A  40       3.870  -4.097   9.840  1.00 12.15           N  
+ATOM    310  CA  HIS A  40       4.177  -2.773  10.377  1.00 13.48           C  
+ATOM    311  C   HIS A  40       3.507  -2.626  11.739  1.00 13.75           C  
+ATOM    312  O   HIS A  40       2.299  -2.793  11.855  1.00 15.44           O  
+ATOM    313  CB  HIS A  40       3.655  -1.676   9.442  1.00 13.56           C  
+ATOM    314  CG  HIS A  40       3.601  -0.308  10.059  1.00 13.02           C  
+ATOM    315  ND1 HIS A  40       4.611   0.613   9.912  1.00 10.73           N  
+ATOM    316  CD2 HIS A  40       2.672   0.281  10.845  1.00  6.00           C  
+ATOM    317  CE1 HIS A  40       4.306   1.714  10.574  1.00  6.53           C  
+ATOM    318  NE2 HIS A  40       3.132   1.533  11.150  1.00  9.44           N  
+ATOM    319  H   HIS A  40       3.143  -4.164   9.142  1.00  0.00           H  
+ATOM    320  HA  HIS A  40       5.256  -2.669  10.491  1.00  0.00           H  
+ATOM    321  HB3 HIS A  40       2.663  -1.950   9.083  1.00  0.00           H  
+ATOM    322  HB2 HIS A  40       4.272  -1.643   8.544  1.00  0.00           H  
+ATOM    323  HD1 HIS A  40       5.425   0.386   9.359  1.00  0.00           H  
+ATOM    324  HD2 HIS A  40       1.772  -0.253  11.110  1.00  0.00           H  
+ATOM    325  HE1 HIS A  40       4.986   2.553  10.568  1.00  0.00           H  
+ATOM    326  N   PHE A  41       4.276  -2.268  12.763  1.00 12.96           N  
+ATOM    327  CA  PHE A  41       3.706  -2.103  14.092  1.00 11.38           C  
+ATOM    328  C   PHE A  41       4.012  -0.744  14.732  1.00 12.46           C  
+ATOM    329  O   PHE A  41       3.453  -0.410  15.766  1.00 15.59           O  
+ATOM    330  CB  PHE A  41       4.183  -3.221  15.010  1.00  9.33           C  
+ATOM    331  CG  PHE A  41       5.656  -3.201  15.266  1.00  8.32           C  
+ATOM    332  CD1 PHE A  41       6.171  -2.523  16.360  1.00  8.36           C  
+ATOM    333  CD2 PHE A  41       6.526  -3.859  14.413  1.00  6.00           C  
+ATOM    334  CE1 PHE A  41       7.539  -2.503  16.601  1.00  9.43           C  
+ATOM    335  CE2 PHE A  41       7.894  -3.848  14.641  1.00  9.25           C  
+ATOM    336  CZ  PHE A  41       8.405  -3.169  15.738  1.00 12.68           C  
+ATOM    337  H   PHE A  41       5.263  -2.108  12.622  1.00  0.00           H  
+ATOM    338  HA  PHE A  41       2.623  -2.189  14.001  1.00  0.00           H  
+ATOM    339  HB2 PHE A  41       3.903  -4.184  14.583  1.00  0.00           H  
+ATOM    340  HB3 PHE A  41       3.650  -3.162  15.959  1.00  0.00           H  
+ATOM    341  HD1 PHE A  41       5.507  -2.003  17.035  1.00  0.00           H  
+ATOM    342  HD2 PHE A  41       6.142  -4.391  13.555  1.00  0.00           H  
+ATOM    343  HE1 PHE A  41       7.929  -1.971  17.457  1.00  0.00           H  
+ATOM    344  HE2 PHE A  41       8.558  -4.367  13.966  1.00  0.00           H  
+ATOM    345  HZ  PHE A  41       9.469  -3.156  15.924  1.00  0.00           H  
+ATOM    346  N   CYS A  42       4.900   0.033  14.126  1.00  8.97           N  
+ATOM    347  CA  CYS A  42       5.251   1.344  14.665  1.00 10.39           C  
+ATOM    348  C   CYS A  42       6.051   2.154  13.658  1.00 10.81           C  
+ATOM    349  O   CYS A  42       6.550   1.617  12.666  1.00  9.85           O  
+ATOM    350  CB  CYS A  42       6.079   1.199  15.949  1.00 13.42           C  
+ATOM    351  SG  CYS A  42       5.126   1.059  17.491  1.00 11.11           S  
+ATOM    352  H   CYS A  42       5.347  -0.279  13.276  1.00  0.00           H  
+ATOM    353  HA  CYS A  42       4.333   1.884  14.899  1.00  0.00           H  
+ATOM    354  HB3 CYS A  42       6.770   2.038  16.028  1.00  0.00           H  
+ATOM    355  HB2 CYS A  42       6.740   0.338  15.855  1.00  0.00           H  
+ATOM    356  N   GLY A  43       6.167   3.447  13.921  1.00  6.00           N  
+ATOM    357  CA  GLY A  43       6.929   4.304  13.044  1.00  6.00           C  
+ATOM    358  C   GLY A  43       8.163   4.768  13.785  1.00 10.28           C  
+ATOM    359  O   GLY A  43       8.399   4.382  14.936  1.00 11.44           O  
+ATOM    360  H   GLY A  43       5.721   3.838  14.739  1.00  0.00           H  
+ATOM    361  HA3 GLY A  43       6.326   5.168  12.767  1.00  0.00           H  
+ATOM    362  HA2 GLY A  43       7.227   3.744  12.158  1.00  0.00           H  
+ATOM    363  N   GLY A  44       8.939   5.625  13.142  1.00  8.97           N  
+ATOM    364  CA  GLY A  44      10.143   6.135  13.762  1.00  7.59           C  
+ATOM    365  C   GLY A  44      10.710   7.209  12.870  1.00 10.25           C  
+ATOM    366  O   GLY A  44      10.131   7.527  11.826  1.00 12.20           O  
+ATOM    367  H   GLY A  44       8.693   5.929  12.211  1.00  0.00           H  
+ATOM    368  HA3 GLY A  44      10.868   5.328  13.864  1.00  0.00           H  
+ATOM    369  HA2 GLY A  44       9.897   6.563  14.734  1.00  0.00           H  
+ATOM    370  N   SER A  45      11.822   7.795  13.281  1.00 10.32           N  
+ATOM    371  CA  SER A  45      12.444   8.833  12.487  1.00  8.86           C  
+ATOM    372  C   SER A  45      13.930   8.590  12.410  1.00 10.08           C  
+ATOM    373  O   SER A  45      14.548   8.178  13.394  1.00 13.45           O  
+ATOM    374  CB  SER A  45      12.163  10.191  13.114  1.00  6.04           C  
+ATOM    375  OG  SER A  45      10.773  10.325  13.331  1.00 13.28           O  
+ATOM    376  H   SER A  45      12.245   7.519  14.156  1.00  0.00           H  
+ATOM    377  HA  SER A  45      12.026   8.811  11.481  1.00  0.00           H  
+ATOM    378  HB2 SER A  45      12.503  10.979  12.442  1.00  0.00           H  
+ATOM    379  HB3 SER A  45      12.688  10.267  14.066  1.00  0.00           H  
+ATOM    380  HG  SER A  45      10.591  11.181  13.727  1.00  0.00           H  
+ATOM    381  N   LEU A  46      14.487   8.782  11.222  1.00 10.04           N  
+ATOM    382  CA  LEU A  46      15.915   8.605  10.999  1.00 13.02           C  
+ATOM    383  C   LEU A  46      16.594   9.912  11.409  1.00 16.28           C  
+ATOM    384  O   LEU A  46      16.318  10.964  10.827  1.00 20.54           O  
+ATOM    385  CG  LEU A  46      17.549   7.857   9.068  1.00  9.61           C  
+ATOM    386  CD1 LEU A  46      17.866   6.499   9.679  1.00  6.00           C  
+ATOM    387  CD2 LEU A  46      17.577   7.772   7.551  1.00  7.95           C  
+ATOM    388  CB  LEU A  46      16.163   8.311   9.516  1.00  8.62           C  
+ATOM    389  H   LEU A  46      13.917   9.060  10.436  1.00  0.00           H  
+ATOM    390  HA  LEU A  46      16.289   7.783  11.610  1.00  0.00           H  
+ATOM    391  HB3 LEU A  46      15.866   9.179   8.927  1.00  0.00           H  
+ATOM    392  HB2 LEU A  46      15.423   7.590   9.168  1.00  0.00           H  
+ATOM    393  HG  LEU A  46      18.290   8.583   9.401  1.00  0.00           H  
+ATOM    394 HD11 LEU A  46      18.857   6.177   9.357  1.00  0.00           H  
+ATOM    395 HD12 LEU A  46      17.845   6.575  10.766  1.00  0.00           H  
+ATOM    396 HD13 LEU A  46      17.124   5.771   9.352  1.00  0.00           H  
+ATOM    397 HD21 LEU A  46      18.565   7.448   7.223  1.00  0.00           H  
+ATOM    398 HD22 LEU A  46      16.829   7.055   7.213  1.00  0.00           H  
+ATOM    399 HD23 LEU A  46      17.357   8.752   7.128  1.00  0.00           H  
+ATOM    400  N   ILE A  47      17.447   9.875  12.429  1.00 16.62           N  
+ATOM    401  CA  ILE A  47      18.113  11.105  12.862  1.00 18.06           C  
+ATOM    402  C   ILE A  47      19.528  11.214  12.305  1.00 18.84           C  
+ATOM    403  O   ILE A  47      20.148  12.266  12.356  1.00 22.18           O  
+ATOM    404  CB  ILE A  47      18.080  11.291  14.399  1.00 17.91           C  
+ATOM    405  CG1 ILE A  47      18.717  10.101  15.111  1.00 17.70           C  
+ATOM    406  CG2 ILE A  47      16.643  11.480  14.864  1.00 11.32           C  
+ATOM    407  CD1 ILE A  47      18.798  10.285  16.608  1.00 20.26           C  
+ATOM    408  H   ILE A  47      17.633   9.001  12.901  1.00  0.00           H  
+ATOM    409  HA  ILE A  47      17.546  11.933  12.436  1.00  0.00           H  
+ATOM    410  HB  ILE A  47      18.646  12.188  14.651  1.00  0.00           H  
+ATOM    411 HG13 ILE A  47      19.717   9.934  14.712  1.00  0.00           H  
+ATOM    412 HG12 ILE A  47      18.148   9.198  14.887  1.00  0.00           H  
+ATOM    413 HG21 ILE A  47      16.625  11.610  15.946  1.00  0.00           H  
+ATOM    414 HG22 ILE A  47      16.219  12.362  14.385  1.00  0.00           H  
+ATOM    415 HG23 ILE A  47      16.055  10.603  14.594  1.00  0.00           H  
+ATOM    416 HD11 ILE A  47      19.260   9.406  17.058  1.00  0.00           H  
+ATOM    417 HD12 ILE A  47      19.398  11.166  16.834  1.00  0.00           H  
+ATOM    418 HD13 ILE A  47      17.795  10.415  17.013  1.00  0.00           H  
+ATOM    419  N   ASN A  48      20.036  10.100  11.798  1.00 18.45           N  
+ATOM    420  CA  ASN A  48      21.340  10.033  11.160  1.00 17.85           C  
+ATOM    421  C   ASN A  48      21.385   8.692  10.445  1.00 19.53           C  
+ATOM    422  O   ASN A  48      20.507   7.866  10.651  1.00 21.42           O  
+ATOM    423  CB  ASN A  48      22.517  10.264  12.135  1.00 19.54           C  
+ATOM    424  CG  ASN A  48      22.821   9.076  13.032  1.00 19.97           C  
+ATOM    425  OD1 ASN A  48      22.843   7.938  12.596  1.00 23.11           O  
+ATOM    426  ND2 ASN A  48      23.118   9.356  14.287  1.00 25.36           N  
+ATOM    427  H   ASN A  48      19.511   9.239  11.844  1.00  0.00           H  
+ATOM    428  HA  ASN A  48      21.379  10.815  10.402  1.00  0.00           H  
+ATOM    429  HB2 ASN A  48      22.309  11.138  12.752  1.00  0.00           H  
+ATOM    430  HB3 ASN A  48      23.410  10.526  11.568  1.00  0.00           H  
+ATOM    431 HD21 ASN A  48      23.330   8.610  14.934  1.00  0.00           H  
+ATOM    432 HD22 ASN A  48      23.133  10.316  14.600  1.00  0.00           H  
+ATOM    433  N   SER A  49      22.393   8.472   9.610  1.00 21.08           N  
+ATOM    434  CA  SER A  49      22.494   7.239   8.836  1.00 19.12           C  
+ATOM    435  C   SER A  49      22.433   5.912   9.579  1.00 16.08           C  
+ATOM    436  O   SER A  49      22.198   4.878   8.966  1.00 18.08           O  
+ATOM    437  OG  SER A  49      24.916   7.236   8.777  1.00 27.76           O  
+ATOM    438  CB  SER A  49      23.752   7.269   7.972  1.00 20.71           C  
+ATOM    439  H   SER A  49      23.116   9.168   9.497  1.00  0.00           H  
+ATOM    440  HA  SER A  49      21.650   7.242   8.146  1.00  0.00           H  
+ATOM    441  HB2 SER A  49      23.755   8.175   7.367  1.00  0.00           H  
+ATOM    442  HB3 SER A  49      23.751   6.411   7.300  1.00  0.00           H  
+ATOM    443  HG  SER A  49      25.695   7.256   8.216  1.00  0.00           H  
+ATOM    444  N   GLN A  50      22.636   5.915  10.884  1.00 12.31           N  
+ATOM    445  CA  GLN A  50      22.616   4.660  11.612  1.00 14.81           C  
+ATOM    446  C   GLN A  50      21.720   4.648  12.847  1.00 13.44           C  
+ATOM    447  O   GLN A  50      21.589   3.614  13.506  1.00  8.52           O  
+ATOM    448  OE1 GLN A  50      26.649   3.326  12.048  1.00 30.18           O  
+ATOM    449  NE2 GLN A  50      26.071   1.169  12.319  1.00 25.30           N  
+ATOM    450  CB  GLN A  50      24.045   4.279  11.991  1.00 15.65           C  
+ATOM    451  CG  GLN A  50      24.305   2.790  12.016  1.00 24.63           C  
+ATOM    452  CD  GLN A  50      25.781   2.449  12.126  1.00 27.13           C  
+ATOM    453  H   GLN A  50      22.803   6.786  11.367  1.00  0.00           H  
+ATOM    454  HA  GLN A  50      22.244   3.894  10.932  1.00  0.00           H  
+ATOM    455  HB3 GLN A  50      24.286   4.704  12.965  1.00  0.00           H  
+ATOM    456  HB2 GLN A  50      24.741   4.756  11.301  1.00  0.00           H  
+ATOM    457  HG3 GLN A  50      23.895   2.336  11.114  1.00  0.00           H  
+ATOM    458  HG2 GLN A  50      23.767   2.342  12.851  1.00  0.00           H  
+ATOM    459 HE21 GLN A  50      27.034   0.876  12.401  1.00  0.00           H  
+ATOM    460 HE22 GLN A  50      25.329   0.487  12.384  1.00  0.00           H  
+ATOM    461  N   TRP A  51      21.061   5.767  13.134  1.00 11.08           N  
+ATOM    462  CA  TRP A  51      20.212   5.845  14.315  1.00 10.07           C  
+ATOM    463  C   TRP A  51      18.786   6.309  14.051  1.00 12.62           C  
+ATOM    464  O   TRP A  51      18.546   7.334  13.399  1.00 11.85           O  
+ATOM    465  CZ3 TRP A  51      21.402   4.005  19.142  1.00 10.55           C  
+ATOM    466  CH2 TRP A  51      22.755   3.738  19.425  1.00  7.89           C  
+ATOM    467  CB  TRP A  51      20.849   6.742  15.381  1.00  9.28           C  
+ATOM    468  CG  TRP A  51      22.044   6.151  16.063  1.00  7.37           C  
+ATOM    469  CD1 TRP A  51      23.349   6.326  15.721  1.00  9.13           C  
+ATOM    470  CD2 TRP A  51      22.042   5.321  17.234  1.00  7.73           C  
+ATOM    471  NE1 TRP A  51      24.165   5.663  16.607  1.00 11.42           N  
+ATOM    472  CE2 TRP A  51      23.391   5.037  17.544  1.00  7.80           C  
+ATOM    473  CE3 TRP A  51      21.034   4.796  18.049  1.00  6.25           C  
+ATOM    474  CZ2 TRP A  51      23.760   4.245  18.642  1.00  6.00           C  
+ATOM    475  H   TRP A  51      21.147   6.572  12.531  1.00  0.00           H  
+ATOM    476  HA  TRP A  51      20.151   4.841  14.734  1.00  0.00           H  
+ATOM    477  HB3 TRP A  51      20.099   7.003  16.128  1.00  0.00           H  
+ATOM    478  HB2 TRP A  51      21.125   7.696  14.932  1.00  0.00           H  
+ATOM    479  HD1 TRP A  51      23.606   6.920  14.857  1.00  0.00           H  
+ATOM    480  HE1 TRP A  51      25.168   5.698  16.493  1.00  0.00           H  
+ATOM    481  HE3 TRP A  51      19.998   5.004  17.828  1.00  0.00           H  
+ATOM    482  HZ2 TRP A  51      24.804   4.055  18.844  1.00  0.00           H  
+ATOM    483  HZ3 TRP A  51      20.643   3.587  19.786  1.00  0.00           H  
+ATOM    484  HH2 TRP A  51      22.994   3.120  20.278  1.00  0.00           H  
+ATOM    485  N   VAL A  52      17.849   5.578  14.639  1.00 11.18           N  
+ATOM    486  CA  VAL A  52      16.431   5.851  14.513  1.00  9.54           C  
+ATOM    487  C   VAL A  52      15.857   6.163  15.896  1.00 10.02           C  
+ATOM    488  O   VAL A  52      16.232   5.540  16.886  1.00  7.41           O  
+ATOM    489  CB  VAL A  52      15.718   4.611  13.910  1.00  8.11           C  
+ATOM    490  CG1 VAL A  52      14.206   4.736  14.007  1.00  7.79           C  
+ATOM    491  CG2 VAL A  52      16.144   4.429  12.472  1.00  6.00           C  
+ATOM    492  H   VAL A  52      18.110   4.786  15.209  1.00  0.00           H  
+ATOM    493  HA  VAL A  52      16.284   6.709  13.857  1.00  0.00           H  
+ATOM    494  HB  VAL A  52      16.026   3.730  14.473  1.00  0.00           H  
+ATOM    495 HG11 VAL A  52      13.739   3.851  13.575  1.00  0.00           H  
+ATOM    496 HG12 VAL A  52      13.915   4.826  15.053  1.00  0.00           H  
+ATOM    497 HG13 VAL A  52      13.878   5.621  13.462  1.00  0.00           H  
+ATOM    498 HG21 VAL A  52      15.642   3.558  12.051  1.00  0.00           H  
+ATOM    499 HG22 VAL A  52      15.875   5.315  11.898  1.00  0.00           H  
+ATOM    500 HG23 VAL A  52      17.223   4.282  12.428  1.00  0.00           H  
+ATOM    501  N   VAL A  53      14.990   7.165  15.960  1.00 11.46           N  
+ATOM    502  CA  VAL A  53      14.342   7.550  17.208  1.00 13.52           C  
+ATOM    503  C   VAL A  53      12.875   7.131  17.076  1.00 12.13           C  
+ATOM    504  O   VAL A  53      12.208   7.467  16.094  1.00 13.63           O  
+ATOM    505  CB  VAL A  53      14.476   9.074  17.462  1.00 17.10           C  
+ATOM    506  CG1 VAL A  53      13.824   9.851  16.351  1.00 20.54           C  
+ATOM    507  CG2 VAL A  53      13.879   9.453  18.810  1.00 20.68           C  
+ATOM    508  H   VAL A  53      14.760   7.688  15.127  1.00  0.00           H  
+ATOM    509  HA  VAL A  53      14.799   7.006  18.034  1.00  0.00           H  
+ATOM    510  HB  VAL A  53      15.537   9.325  17.476  1.00  0.00           H  
+ATOM    511 HG11 VAL A  53      13.927  10.919  16.545  1.00  0.00           H  
+ATOM    512 HG12 VAL A  53      14.305   9.606  15.404  1.00  0.00           H  
+ATOM    513 HG13 VAL A  53      12.766   9.592  16.298  1.00  0.00           H  
+ATOM    514 HG21 VAL A  53      13.985  10.527  18.966  1.00  0.00           H  
+ATOM    515 HG22 VAL A  53      12.822   9.186  18.828  1.00  0.00           H  
+ATOM    516 HG23 VAL A  53      14.402   8.918  19.603  1.00  0.00           H  
+ATOM    517  N   SER A  54      12.413   6.325  18.024  1.00 10.12           N  
+ATOM    518  CA  SER A  54      11.049   5.811  18.026  1.00  8.08           C  
+ATOM    519  C   SER A  54      10.490   5.946  19.442  1.00  8.29           C  
+ATOM    520  O   SER A  54      11.086   6.631  20.279  1.00 11.20           O  
+ATOM    521  CB  SER A  54      11.067   4.339  17.591  1.00  6.00           C  
+ATOM    522  OG  SER A  54       9.770   3.788  17.448  1.00 12.75           O  
+ATOM    523  H   SER A  54      13.015   6.044  18.785  1.00  0.00           H  
+ATOM    524  HA  SER A  54      10.438   6.390  17.334  1.00  0.00           H  
+ATOM    525  HB3 SER A  54      11.631   3.754  18.317  1.00  0.00           H  
+ATOM    526  HB2 SER A  54      11.606   4.247  16.648  1.00  0.00           H  
+ATOM    527  HG  SER A  54       9.840   2.870  17.176  1.00  0.00           H  
+ATOM    528  N   ALA A  55       9.362   5.294  19.711  1.00  6.23           N  
+ATOM    529  CA  ALA A  55       8.731   5.342  21.029  1.00  8.26           C  
+ATOM    530  C   ALA A  55       9.107   4.108  21.836  1.00  9.99           C  
+ATOM    531  O   ALA A  55       9.115   3.001  21.305  1.00 14.90           O  
+ATOM    532  CB  ALA A  55       7.218   5.418  20.885  1.00  8.61           C  
+ATOM    533  H   ALA A  55       8.914   4.743  18.993  1.00  0.00           H  
+ATOM    534  HA  ALA A  55       9.081   6.229  21.556  1.00  0.00           H  
+ATOM    535  HB1 ALA A  55       6.760   5.453  21.873  1.00  0.00           H  
+ATOM    536  HB2 ALA A  55       6.950   6.316  20.329  1.00  0.00           H  
+ATOM    537  HB3 ALA A  55       6.859   4.539  20.350  1.00  0.00           H  
+ATOM    538  N   ALA A  56       9.349   4.286  23.132  1.00  9.53           N  
+ATOM    539  CA  ALA A  56       9.732   3.174  24.003  1.00  8.04           C  
+ATOM    540  C   ALA A  56       8.706   2.053  24.015  1.00  9.44           C  
+ATOM    541  O   ALA A  56       9.064   0.875  24.028  1.00 10.02           O  
+ATOM    542  CB  ALA A  56       9.997   3.669  25.426  1.00  9.33           C  
+ATOM    543  H   ALA A  56       9.270   5.207  23.539  1.00  0.00           H  
+ATOM    544  HA  ALA A  56      10.665   2.762  23.619  1.00  0.00           H  
+ATOM    545  HB1 ALA A  56      10.280   2.827  26.057  1.00  0.00           H  
+ATOM    546  HB2 ALA A  56      10.805   4.400  25.412  1.00  0.00           H  
+ATOM    547  HB3 ALA A  56       9.095   4.133  25.824  1.00  0.00           H  
+ATOM    548  N   HIS A  57       7.430   2.426  23.953  1.00 11.27           N  
+ATOM    549  CA  HIS A  57       6.337   1.458  23.964  1.00  9.83           C  
+ATOM    550  C   HIS A  57       6.270   0.640  22.680  1.00  9.88           C  
+ATOM    551  O   HIS A  57       5.428  -0.238  22.540  1.00 12.06           O  
+ATOM    552  CG  HIS A  57       4.245   2.737  23.157  1.00 12.23           C  
+ATOM    553  ND1 HIS A  57       4.088   4.104  23.012  1.00  8.31           N  
+ATOM    554  CD2 HIS A  57       3.559   2.177  22.131  1.00 11.48           C  
+ATOM    555  CE1 HIS A  57       3.347   4.350  21.949  1.00  8.09           C  
+ATOM    556  NE2 HIS A  57       3.003   3.199  21.404  1.00  8.70           N  
+ATOM    557  CB  HIS A  57       4.976   2.120  24.317  1.00  7.09           C  
+ATOM    558  H   HIS A  57       7.193   3.406  23.896  1.00  0.00           H  
+ATOM    559  HA  HIS A  57       6.556   0.754  24.767  1.00  0.00           H  
+ATOM    560  HB2 HIS A  57       5.132   2.875  25.088  1.00  0.00           H  
+ATOM    561  HB3 HIS A  57       4.332   1.385  24.799  1.00  0.00           H  
+ATOM    562  HD1 HIS A  57       4.517   4.735  23.674  1.00  0.00           H  
+ATOM    563  HD2 HIS A  57       3.535   1.103  22.020  1.00  0.00           H  
+ATOM    564  HE1 HIS A  57       3.125   5.369  21.669  1.00  0.00           H  
+ATOM    565  N   CYS A  58       7.167   0.927  21.744  1.00  9.29           N  
+ATOM    566  CA  CYS A  58       7.206   0.187  20.496  1.00 11.46           C  
+ATOM    567  C   CYS A  58       8.255  -0.907  20.592  1.00 12.42           C  
+ATOM    568  O   CYS A  58       8.395  -1.723  19.686  1.00 14.36           O  
+ATOM    569  CB  CYS A  58       7.539   1.110  19.322  1.00 11.36           C  
+ATOM    570  SG  CYS A  58       6.178   2.196  18.797  1.00 13.30           S  
+ATOM    571  H   CYS A  58       7.835   1.669  21.895  1.00  0.00           H  
+ATOM    572  HA  CYS A  58       6.231  -0.270  20.323  1.00  0.00           H  
+ATOM    573  HB3 CYS A  58       7.870   0.510  18.474  1.00  0.00           H  
+ATOM    574  HB2 CYS A  58       8.408   1.717  19.576  1.00  0.00           H  
+ATOM    575  N   TYR A  59       8.974  -0.941  21.708  1.00 17.10           N  
+ATOM    576  CA  TYR A  59      10.029  -1.922  21.892  1.00 16.65           C  
+ATOM    577  C   TYR A  59       9.575  -3.349  21.657  1.00 15.29           C  
+ATOM    578  O   TYR A  59       8.596  -3.812  22.233  1.00 15.08           O  
+ATOM    579  CB  TYR A  59      10.663  -1.806  23.272  1.00 17.55           C  
+ATOM    580  CG  TYR A  59      11.699  -2.873  23.493  1.00 20.20           C  
+ATOM    581  CD1 TYR A  59      12.989  -2.726  22.999  1.00 20.77           C  
+ATOM    582  CD2 TYR A  59      11.371  -4.064  24.145  1.00 22.28           C  
+ATOM    583  CE1 TYR A  59      13.933  -3.739  23.145  1.00 27.56           C  
+ATOM    584  CE2 TYR A  59      12.302  -5.083  24.295  1.00 24.32           C  
+ATOM    585  CZ  TYR A  59      13.581  -4.916  23.794  1.00 26.07           C  
+ATOM    586  OH  TYR A  59      14.498  -5.929  23.936  1.00 32.55           O  
+ATOM    587  H   TYR A  59       8.791  -0.277  22.447  1.00  0.00           H  
+ATOM    588  HA  TYR A  59      10.806  -1.704  21.159  1.00  0.00           H  
+ATOM    589  HB3 TYR A  59       9.889  -1.888  24.035  1.00  0.00           H  
+ATOM    590  HB2 TYR A  59      11.125  -0.824  23.378  1.00  0.00           H  
+ATOM    591  HD1 TYR A  59      13.273  -1.815  22.493  1.00  0.00           H  
+ATOM    592  HD2 TYR A  59      10.377  -4.205  24.544  1.00  0.00           H  
+ATOM    593  HE1 TYR A  59      14.931  -3.607  22.755  1.00  0.00           H  
+ATOM    594  HE2 TYR A  59      12.026  -5.997  24.799  1.00  0.00           H  
+ATOM    595  HH  TYR A  59      14.094  -6.664  24.404  1.00  0.00           H  
+ATOM    596  N   LYS A  60      10.381  -4.068  20.892  1.00 19.27           N  
+ATOM    597  CA  LYS A  60      10.112  -5.445  20.537  1.00 19.35           C  
+ATOM    598  C   LYS A  60      11.429  -5.992  20.016  1.00 21.03           C  
+ATOM    599  O   LYS A  60      12.306  -5.224  19.619  1.00 22.82           O  
+ATOM    600  CD  LYS A  60       7.974  -6.643  17.521  1.00 27.41           C  
+ATOM    601  CE  LYS A  60       6.637  -6.007  17.848  1.00 22.89           C  
+ATOM    602  NZ  LYS A  60       5.666  -6.246  16.754  1.00 26.99           N1+
+ATOM    603  CB  LYS A  60       9.072  -5.454  19.416  1.00 21.41           C  
+ATOM    604  CG  LYS A  60       8.856  -6.782  18.752  1.00 27.35           C  
+ATOM    605  H   LYS A  60      11.229  -3.659  20.527  1.00  0.00           H  
+ATOM    606  HA  LYS A  60       9.765  -6.013  21.400  1.00  0.00           H  
+ATOM    607  HB3 LYS A  60       9.347  -4.715  18.663  1.00  0.00           H  
+ATOM    608  HB2 LYS A  60       8.122  -5.086  19.803  1.00  0.00           H  
+ATOM    609  HG3 LYS A  60       8.389  -7.469  19.458  1.00  0.00           H  
+ATOM    610  HG2 LYS A  60       9.819  -7.204  18.463  1.00  0.00           H  
+ATOM    611  HD2 LYS A  60       7.810  -7.626  17.080  1.00  0.00           H  
+ATOM    612  HD3 LYS A  60       8.489  -6.041  16.772  1.00  0.00           H  
+ATOM    613  HE3 LYS A  60       6.770  -4.934  17.988  1.00  0.00           H  
+ATOM    614  HE2 LYS A  60       6.251  -6.430  18.775  1.00  0.00           H  
+ATOM    615  HZ1 LYS A  60       4.782  -5.816  16.988  1.00  0.00           H  
+ATOM    616  HZ2 LYS A  60       6.019  -5.845  15.897  1.00  0.00           H  
+ATOM    617  HZ3 LYS A  60       5.535  -7.240  16.631  1.00  0.00           H  
+ATOM    618  N   SER A  61      11.617  -7.300  20.104  1.00 23.10           N  
+ATOM    619  CA  SER A  61      12.829  -7.911  19.576  1.00 25.86           C  
+ATOM    620  C   SER A  61      12.497  -8.383  18.157  1.00 25.89           C  
+ATOM    621  O   SER A  61      11.328  -8.604  17.829  1.00 28.42           O  
+ATOM    622  CB  SER A  61      13.290  -9.072  20.464  1.00 26.45           C  
+ATOM    623  OG  SER A  61      12.255 -10.015  20.669  1.00 32.05           O  
+ATOM    624  H   SER A  61      10.917  -7.883  20.540  1.00  0.00           H  
+ATOM    625  HA  SER A  61      13.618  -7.160  19.529  1.00  0.00           H  
+ATOM    626  HB2 SER A  61      13.622  -8.683  21.427  1.00  0.00           H  
+ATOM    627  HB3 SER A  61      14.144  -9.566  20.001  1.00  0.00           H  
+ATOM    628  HG  SER A  61      12.576 -10.727  21.227  1.00  0.00           H  
+ATOM    629  N   GLY A  62      13.512  -8.498  17.310  1.00 24.62           N  
+ATOM    630  CA  GLY A  62      13.285  -8.922  15.940  1.00 23.99           C  
+ATOM    631  C   GLY A  62      12.719  -7.779  15.124  1.00 24.16           C  
+ATOM    632  O   GLY A  62      11.746  -7.938  14.385  1.00 26.85           O  
+ATOM    633  H   GLY A  62      14.452  -8.290  17.617  1.00  0.00           H  
+ATOM    634  HA2 GLY A  62      12.585  -9.757  15.930  1.00  0.00           H  
+ATOM    635  HA3 GLY A  62      14.227  -9.250  15.501  1.00  0.00           H  
+ATOM    636  N   ILE A  63      13.353  -6.620  15.249  1.00 21.35           N  
+ATOM    637  CA  ILE A  63      12.920  -5.426  14.547  1.00 19.11           C  
+ATOM    638  C   ILE A  63      13.688  -5.171  13.250  1.00 18.78           C  
+ATOM    639  O   ILE A  63      14.923  -5.154  13.233  1.00 14.65           O  
+ATOM    640  CB  ILE A  63      13.081  -4.163  15.450  1.00 20.85           C  
+ATOM    641  CG1 ILE A  63      12.090  -4.193  16.611  1.00 16.84           C  
+ATOM    642  CG2 ILE A  63      12.897  -2.877  14.638  1.00 19.90           C  
+ATOM    643  CD1 ILE A  63      12.173  -2.956  17.495  1.00 14.51           C  
+ATOM    644  H   ILE A  63      14.164  -6.550  15.847  1.00  0.00           H  
+ATOM    645  HA  ILE A  63      11.864  -5.538  14.302  1.00  0.00           H  
+ATOM    646  HB  ILE A  63      14.090  -4.165  15.862  1.00  0.00           H  
+ATOM    647 HG13 ILE A  63      12.267  -5.083  17.215  1.00  0.00           H  
+ATOM    648 HG12 ILE A  63      11.077  -4.291  16.220  1.00  0.00           H  
+ATOM    649 HG21 ILE A  63      13.015  -2.013  15.293  1.00  0.00           H  
+ATOM    650 HG22 ILE A  63      13.645  -2.837  13.846  1.00  0.00           H  
+ATOM    651 HG23 ILE A  63      11.900  -2.865  14.197  1.00  0.00           H  
+ATOM    652 HD11 ILE A  63      11.445  -3.036  18.302  1.00  0.00           H  
+ATOM    653 HD12 ILE A  63      13.175  -2.877  17.917  1.00  0.00           H  
+ATOM    654 HD13 ILE A  63      11.959  -2.068  16.900  1.00  0.00           H  
+ATOM    655  N   GLN A  64      12.950  -5.004  12.160  1.00 17.54           N  
+ATOM    656  CA  GLN A  64      13.554  -4.659  10.884  1.00 14.09           C  
+ATOM    657  C   GLN A  64      13.099  -3.228  10.614  1.00 12.51           C  
+ATOM    658  O   GLN A  64      11.918  -2.915  10.733  1.00 15.42           O  
+ATOM    659  CB  GLN A  64      13.089  -5.574   9.750  1.00 12.18           C  
+ATOM    660  CG  GLN A  64      13.685  -5.174   8.402  1.00 10.02           C  
+ATOM    661  CD  GLN A  64      13.267  -6.077   7.265  1.00 14.63           C  
+ATOM    662  OE1 GLN A  64      12.104  -6.099   6.869  1.00 15.91           O  
+ATOM    663  NE2 GLN A  64      14.219  -6.820   6.719  1.00 15.80           N  
+ATOM    664  H   GLN A  64      11.947  -5.117  12.207  1.00  0.00           H  
+ATOM    665  HA  GLN A  64      14.640  -4.693  10.967  1.00  0.00           H  
+ATOM    666  HB3 GLN A  64      12.001  -5.549   9.687  1.00  0.00           H  
+ATOM    667  HB2 GLN A  64      13.366  -6.603   9.978  1.00  0.00           H  
+ATOM    668  HG3 GLN A  64      14.772  -5.165   8.476  1.00  0.00           H  
+ATOM    669  HG2 GLN A  64      13.401  -4.147   8.171  1.00  0.00           H  
+ATOM    670 HE21 GLN A  64      13.998  -7.443   5.955  1.00  0.00           H  
+ATOM    671 HE22 GLN A  64      15.166  -6.764   7.067  1.00  0.00           H  
+ATOM    672  N   VAL A  65      14.046  -2.347  10.335  1.00  8.23           N  
+ATOM    673  CA  VAL A  65      13.745  -0.954  10.050  1.00  9.61           C  
+ATOM    674  C   VAL A  65      13.604  -0.831   8.536  1.00 10.68           C  
+ATOM    675  O   VAL A  65      14.470  -1.305   7.798  1.00 16.81           O  
+ATOM    676  CB  VAL A  65      14.896  -0.028  10.519  1.00  7.15           C  
+ATOM    677  CG1 VAL A  65      14.545   1.422  10.268  1.00  6.00           C  
+ATOM    678  CG2 VAL A  65      15.202  -0.257  11.993  1.00  6.00           C  
+ATOM    679  H   VAL A  65      15.014  -2.635  10.315  1.00  0.00           H  
+ATOM    680  HA  VAL A  65      12.813  -0.666  10.536  1.00  0.00           H  
+ATOM    681  HB  VAL A  65      15.788  -0.270   9.942  1.00  0.00           H  
+ATOM    682 HG11 VAL A  65      15.364   2.058  10.603  1.00  0.00           H  
+ATOM    683 HG12 VAL A  65      14.378   1.577   9.202  1.00  0.00           H  
+ATOM    684 HG13 VAL A  65      13.639   1.677  10.818  1.00  0.00           H  
+ATOM    685 HG21 VAL A  65      16.013   0.402  12.303  1.00  0.00           H  
+ATOM    686 HG22 VAL A  65      14.313  -0.043  12.587  1.00  0.00           H  
+ATOM    687 HG23 VAL A  65      15.499  -1.294  12.146  1.00  0.00           H  
+ATOM    688  N   ARG A  66      12.497  -0.262   8.071  1.00  8.62           N  
+ATOM    689  CA  ARG A  66      12.283  -0.084   6.635  1.00  8.02           C  
+ATOM    690  C   ARG A  66      12.226   1.385   6.241  1.00  7.33           C  
+ATOM    691  O   ARG A  66      11.324   2.109   6.661  1.00  7.96           O  
+ATOM    692  CB  ARG A  66      11.017  -0.808   6.204  1.00  9.35           C  
+ATOM    693  CG  ARG A  66      11.069  -2.276   6.520  1.00  6.12           C  
+ATOM    694  CD  ARG A  66       9.870  -3.015   5.992  1.00  9.06           C  
+ATOM    695  NE  ARG A  66      10.106  -4.452   6.049  1.00  9.98           N  
+ATOM    696  CZ  ARG A  66       9.407  -5.361   5.380  1.00 11.98           C  
+ATOM    697  NH1 ARG A  66       8.404  -4.996   4.590  1.00  9.45           N  
+ATOM    698  NH2 ARG A  66       9.738  -6.637   5.477  1.00 10.86           N1+
+ATOM    699  H   ARG A  66      11.785   0.056   8.713  1.00  0.00           H  
+ATOM    700  HA  ARG A  66      13.124  -0.539   6.112  1.00  0.00           H  
+ATOM    701  HB2 ARG A  66      10.869  -0.673   5.133  1.00  0.00           H  
+ATOM    702  HB3 ARG A  66      10.156  -0.360   6.701  1.00  0.00           H  
+ATOM    703  HG3 ARG A  66      11.132  -2.412   7.600  1.00  0.00           H  
+ATOM    704  HG2 ARG A  66      11.976  -2.706   6.095  1.00  0.00           H  
+ATOM    705  HD3 ARG A  66       9.686  -2.718   4.960  1.00  0.00           H  
+ATOM    706  HD2 ARG A  66       8.996  -2.766   6.594  1.00  0.00           H  
+ATOM    707  HE  ARG A  66      10.864  -4.740   6.651  1.00  0.00           H  
+ATOM    708 HH11 ARG A  66       7.878  -5.695   4.085  1.00  0.00           H  
+ATOM    709 HH12 ARG A  66       8.167  -4.019   4.494  1.00  0.00           H  
+ATOM    710 HH21 ARG A  66       9.212  -7.335   4.971  1.00  0.00           H  
+ATOM    711 HH22 ARG A  66      10.517  -6.914   6.057  1.00  0.00           H  
+ATOM    712  N   LEU A  67      13.225   1.812   5.465  1.00 11.76           N  
+ATOM    713  CA  LEU A  67      13.375   3.193   4.983  1.00 14.59           C  
+ATOM    714  C   LEU A  67      12.849   3.372   3.551  1.00 13.22           C  
+ATOM    715  O   LEU A  67      12.693   2.402   2.811  1.00 13.77           O  
+ATOM    716  CB  LEU A  67      14.862   3.588   4.978  1.00 20.92           C  
+ATOM    717  CG  LEU A  67      15.739   3.729   6.229  1.00 26.27           C  
+ATOM    718  CD1 LEU A  67      15.184   4.831   7.100  1.00 31.76           C  
+ATOM    719  CD2 LEU A  67      15.851   2.429   6.992  1.00 27.28           C  
+ATOM    720  H   LEU A  67      13.945   1.169   5.169  1.00  0.00           H  
+ATOM    721  HA  LEU A  67      12.831   3.863   5.648  1.00  0.00           H  
+ATOM    722  HB3 LEU A  67      14.976   4.489   4.376  1.00  0.00           H  
+ATOM    723  HB2 LEU A  67      15.384   2.952   4.263  1.00  0.00           H  
+ATOM    724  HG  LEU A  67      16.739   4.021   5.910  1.00  0.00           H  
+ATOM    725 HD11 LEU A  67      15.803   4.937   7.991  1.00  0.00           H  
+ATOM    726 HD12 LEU A  67      15.184   5.769   6.545  1.00  0.00           H  
+ATOM    727 HD13 LEU A  67      14.164   4.584   7.394  1.00  0.00           H  
+ATOM    728 HD21 LEU A  67      16.481   2.575   7.870  1.00  0.00           H  
+ATOM    729 HD22 LEU A  67      14.859   2.105   7.307  1.00  0.00           H  
+ATOM    730 HD23 LEU A  67      16.294   1.668   6.350  1.00  0.00           H  
+ATOM    731  N   GLY A  69      12.617   4.615   3.150  1.00 11.17           N  
+ATOM    732  CA  GLY A  69      12.158   4.883   1.797  1.00 12.51           C  
+ATOM    733  C   GLY A  69      10.845   4.232   1.412  1.00 14.69           C  
+ATOM    734  O   GLY A  69      10.568   3.985   0.238  1.00 17.61           O  
+ATOM    735  H   GLY A  69      12.759   5.386   3.787  1.00  0.00           H  
+ATOM    736  HA2 GLY A  69      12.930   4.583   1.089  1.00  0.00           H  
+ATOM    737  HA3 GLY A  69      12.083   5.960   1.649  1.00  0.00           H  
+ATOM    738  N   GLU A  70       9.987   4.027   2.392  1.00 14.82           N  
+ATOM    739  CA  GLU A  70       8.704   3.405   2.151  1.00 12.45           C  
+ATOM    740  C   GLU A  70       7.586   4.396   1.886  1.00 12.46           C  
+ATOM    741  O   GLU A  70       7.595   5.525   2.384  1.00 13.53           O  
+ATOM    742  CB  GLU A  70       8.302   2.573   3.366  1.00  8.63           C  
+ATOM    743  CG  GLU A  70       9.130   1.327   3.618  1.00 13.95           C  
+ATOM    744  CD  GLU A  70       8.555   0.120   2.934  1.00 16.50           C  
+ATOM    745  OE1 GLU A  70       7.828   0.322   1.972  1.00 15.02           O  
+ATOM    746  OE2 GLU A  70       8.842  -1.035   3.345  1.00 19.93           O1-
+ATOM    747  H   GLU A  70      10.220   4.306   3.334  1.00  0.00           H  
+ATOM    748  HA  GLU A  70       8.794   2.743   1.290  1.00  0.00           H  
+ATOM    749  HB3 GLU A  70       7.251   2.296   3.280  1.00  0.00           H  
+ATOM    750  HB2 GLU A  70       8.320   3.203   4.255  1.00  0.00           H  
+ATOM    751  HG3 GLU A  70       9.189   1.142   4.691  1.00  0.00           H  
+ATOM    752  HG2 GLU A  70      10.149   1.492   3.267  1.00  0.00           H  
+ATOM    753  N   ASP A  71       6.665   3.970   1.029  1.00 14.56           N  
+ATOM    754  CA  ASP A  71       5.446   4.710   0.734  1.00 14.96           C  
+ATOM    755  C   ASP A  71       4.371   3.638   0.952  1.00 15.63           C  
+ATOM    756  O   ASP A  71       3.757   3.567   2.023  1.00 16.67           O  
+ATOM    757  OD2 ASP A  71       3.509   5.941  -1.970  1.00 15.98           O1-
+ATOM    758  CB  ASP A  71       5.409   5.235  -0.698  1.00 12.56           C  
+ATOM    759  CG  ASP A  71       4.204   6.129  -0.948  1.00 13.48           C  
+ATOM    760  OD1 ASP A  71       3.938   7.010  -0.107  1.00 14.56           O  
+ATOM    761  H   ASP A  71       6.793   3.093   0.545  1.00  0.00           H  
+ATOM    762  HA  ASP A  71       5.317   5.528   1.443  1.00  0.00           H  
+ATOM    763  HB3 ASP A  71       5.387   4.395  -1.392  1.00  0.00           H  
+ATOM    764  HB2 ASP A  71       6.323   5.792  -0.903  1.00  0.00           H  
+ATOM    765  N   ASN A  72       4.188   2.775  -0.045  1.00 12.09           N  
+ATOM    766  CA  ASN A  72       3.243   1.672   0.066  1.00 11.73           C  
+ATOM    767  C   ASN A  72       4.019   0.611   0.840  1.00 14.41           C  
+ATOM    768  O   ASN A  72       5.060   0.127   0.362  1.00 19.16           O  
+ATOM    769  CB  ASN A  72       2.876   1.154  -1.324  1.00 10.90           C  
+ATOM    770  CG  ASN A  72       1.891   0.002  -1.284  1.00 12.44           C  
+ATOM    771  OD1 ASN A  72       1.968  -0.878  -0.429  1.00 15.64           O  
+ATOM    772  ND2 ASN A  72       0.975  -0.011  -2.232  1.00 17.13           N  
+ATOM    773  H   ASN A  72       4.711   2.877  -0.903  1.00  0.00           H  
+ATOM    774  HA  ASN A  72       2.352   1.978   0.614  1.00  0.00           H  
+ATOM    775  HB3 ASN A  72       3.781   0.839  -1.844  1.00  0.00           H  
+ATOM    776  HB2 ASN A  72       2.457   1.968  -1.915  1.00  0.00           H  
+ATOM    777 HD22 ASN A  72       0.289  -0.752  -2.261  1.00  0.00           H  
+ATOM    778 HD21 ASN A  72       0.959   0.720  -2.929  1.00  0.00           H  
+ATOM    779  N   ILE A  73       3.580   0.297   2.051  1.00 14.97           N  
+ATOM    780  CA  ILE A  73       4.279  -0.690   2.859  1.00 13.73           C  
+ATOM    781  C   ILE A  73       4.037  -2.128   2.446  1.00 15.40           C  
+ATOM    782  O   ILE A  73       4.753  -3.024   2.911  1.00 14.17           O  
+ATOM    783  CB  ILE A  73       3.961  -0.551   4.369  1.00 15.23           C  
+ATOM    784  CG1 ILE A  73       2.451  -0.533   4.598  1.00 13.24           C  
+ATOM    785  CG2 ILE A  73       4.647   0.675   4.935  1.00 11.77           C  
+ATOM    786  CD1 ILE A  73       2.072  -0.573   6.055  1.00 14.72           C  
+ATOM    787  H   ILE A  73       2.753   0.744   2.420  1.00  0.00           H  
+ATOM    788  HA  ILE A  73       5.346  -0.500   2.740  1.00  0.00           H  
+ATOM    789  HB  ILE A  73       4.366  -1.426   4.878  1.00  0.00           H  
+ATOM    790 HG13 ILE A  73       1.997  -1.379   4.082  1.00  0.00           H  
+ATOM    791 HG12 ILE A  73       2.026   0.359   4.138  1.00  0.00           H  
+ATOM    792 HG21 ILE A  73       4.417   0.763   5.997  1.00  0.00           H  
+ATOM    793 HG22 ILE A  73       5.725   0.582   4.804  1.00  0.00           H  
+ATOM    794 HG23 ILE A  73       4.294   1.564   4.412  1.00  0.00           H  
+ATOM    795 HD11 ILE A  73       0.986  -0.558   6.149  1.00  0.00           H  
+ATOM    796 HD12 ILE A  73       2.463  -1.484   6.508  1.00  0.00           H  
+ATOM    797 HD13 ILE A  73       2.492   0.294   6.564  1.00  0.00           H  
+ATOM    798  N   ASN A  74       3.089  -2.350   1.538  1.00 16.52           N  
+ATOM    799  CA  ASN A  74       2.784  -3.711   1.094  1.00 16.40           C  
+ATOM    800  C   ASN A  74       3.362  -4.117  -0.257  1.00 16.07           C  
+ATOM    801  O   ASN A  74       3.390  -5.301  -0.591  1.00 19.10           O  
+ATOM    802  CB  ASN A  74       1.267  -3.925   1.094  1.00 18.00           C  
+ATOM    803  CG  ASN A  74       0.697  -3.960   2.486  1.00 22.09           C  
+ATOM    804  OD1 ASN A  74       0.929  -4.905   3.243  1.00 29.37           O  
+ATOM    805  ND2 ASN A  74      -0.040  -2.911   2.850  1.00 17.24           N  
+ATOM    806  H   ASN A  74       2.572  -1.575   1.148  1.00  0.00           H  
+ATOM    807  HA  ASN A  74       3.202  -4.390   1.837  1.00  0.00           H  
+ATOM    808  HB3 ASN A  74       1.033  -4.859   0.583  1.00  0.00           H  
+ATOM    809  HB2 ASN A  74       0.788  -3.127   0.526  1.00  0.00           H  
+ATOM    810 HD21 ASN A  74      -0.449  -2.877   3.773  1.00  0.00           H  
+ATOM    811 HD22 ASN A  74      -0.189  -2.150   2.203  1.00  0.00           H  
+ATOM    812  N   VAL A  75       3.855  -3.134  -1.005  1.00 16.43           N  
+ATOM    813  CA  VAL A  75       4.436  -3.360  -2.326  1.00 14.09           C  
+ATOM    814  C   VAL A  75       5.883  -2.914  -2.430  1.00 15.88           C  
+ATOM    815  O   VAL A  75       6.265  -1.901  -1.826  1.00 13.54           O  
+ATOM    816  CB  VAL A  75       3.600  -2.624  -3.449  1.00 14.19           C  
+ATOM    817  CG1 VAL A  75       4.295  -2.735  -4.789  1.00 11.82           C  
+ATOM    818  CG2 VAL A  75       2.212  -3.207  -3.529  1.00 10.50           C  
+ATOM    819  H   VAL A  75       3.837  -2.183  -0.665  1.00  0.00           H  
+ATOM    820  HA  VAL A  75       4.400  -4.430  -2.529  1.00  0.00           H  
+ATOM    821  HB  VAL A  75       3.519  -1.569  -3.186  1.00  0.00           H  
+ATOM    822 HG11 VAL A  75       3.705  -2.223  -5.549  1.00  0.00           H  
+ATOM    823 HG12 VAL A  75       5.282  -2.277  -4.726  1.00  0.00           H  
+ATOM    824 HG13 VAL A  75       4.400  -3.786  -5.059  1.00  0.00           H  
+ATOM    825 HG21 VAL A  75       1.646  -2.693  -4.305  1.00  0.00           H  
+ATOM    826 HG22 VAL A  75       2.276  -4.268  -3.770  1.00  0.00           H  
+ATOM    827 HG23 VAL A  75       1.709  -3.082  -2.570  1.00  0.00           H  
+ATOM    828  N   VAL A  76       6.707  -3.688  -3.132  1.00 12.77           N  
+ATOM    829  CA  VAL A  76       8.090  -3.273  -3.331  1.00 15.06           C  
+ATOM    830  C   VAL A  76       8.070  -2.423  -4.609  1.00 18.22           C  
+ATOM    831  O   VAL A  76       7.849  -2.934  -5.691  1.00 19.84           O  
+ATOM    832  CB  VAL A  76       9.049  -4.462  -3.517  1.00 15.52           C  
+ATOM    833  CG1 VAL A  76      10.436  -3.957  -3.927  1.00 12.92           C  
+ATOM    834  CG2 VAL A  76       9.177  -5.264  -2.211  1.00  8.17           C  
+ATOM    835  H   VAL A  76       6.373  -4.557  -3.523  1.00  0.00           H  
+ATOM    836  HA  VAL A  76       8.417  -2.664  -2.488  1.00  0.00           H  
+ATOM    837  HB  VAL A  76       8.661  -5.114  -4.300  1.00  0.00           H  
+ATOM    838 HG11 VAL A  76      11.108  -4.805  -4.056  1.00  0.00           H  
+ATOM    839 HG12 VAL A  76      10.360  -3.407  -4.865  1.00  0.00           H  
+ATOM    840 HG13 VAL A  76      10.827  -3.299  -3.151  1.00  0.00           H  
+ATOM    841 HG21 VAL A  76       9.859  -6.100  -2.363  1.00  0.00           H  
+ATOM    842 HG22 VAL A  76       9.565  -4.618  -1.424  1.00  0.00           H  
+ATOM    843 HG23 VAL A  76       8.198  -5.643  -1.919  1.00  0.00           H  
+ATOM    844  N   GLU A  77       8.247  -1.115  -4.452  1.00 19.40           N  
+ATOM    845  CA  GLU A  77       8.201  -0.174  -5.569  1.00 21.33           C  
+ATOM    846  C   GLU A  77       9.575   0.318  -5.967  1.00 23.06           C  
+ATOM    847  O   GLU A  77       9.771   0.865  -7.049  1.00 23.85           O  
+ATOM    848  OE1 GLU A  77       5.915   2.118  -2.567  1.00 33.71           O  
+ATOM    849  OE2 GLU A  77       4.592   2.538  -4.275  1.00 32.63           O1-
+ATOM    850  CB  GLU A  77       7.374   1.054  -5.180  1.00 20.99           C  
+ATOM    851  CG  GLU A  77       6.088   0.705  -4.466  1.00 29.19           C  
+ATOM    852  CD  GLU A  77       5.499   1.880  -3.723  1.00 28.66           C  
+ATOM    853  H   GLU A  77       8.422  -0.736  -3.532  1.00  0.00           H  
+ATOM    854  HA  GLU A  77       7.735  -0.661  -6.426  1.00  0.00           H  
+ATOM    855  HB2 GLU A  77       7.146   1.635  -6.074  1.00  0.00           H  
+ATOM    856  HB3 GLU A  77       7.973   1.708  -4.547  1.00  0.00           H  
+ATOM    857  HG3 GLU A  77       6.272  -0.111  -3.767  1.00  0.00           H  
+ATOM    858  HG2 GLU A  77       5.362   0.333  -5.189  1.00  0.00           H  
+ATOM    859  N   GLY A  78      10.524   0.146  -5.062  1.00 24.74           N  
+ATOM    860  CA  GLY A  78      11.878   0.613  -5.294  1.00 20.73           C  
+ATOM    861  C   GLY A  78      12.119   1.701  -4.276  1.00 19.99           C  
+ATOM    862  O   GLY A  78      11.165   2.236  -3.710  1.00 22.02           O  
+ATOM    863  H   GLY A  78      10.312  -0.318  -4.190  1.00  0.00           H  
+ATOM    864  HA2 GLY A  78      11.949   1.034  -6.297  1.00  0.00           H  
+ATOM    865  HA3 GLY A  78      12.578  -0.205  -5.122  1.00  0.00           H  
+ATOM    866  N   ASN A  79      13.389   1.991  -4.016  1.00 20.73           N  
+ATOM    867  CA  ASN A  79      13.817   3.014  -3.056  1.00 21.21           C  
+ATOM    868  C   ASN A  79      13.834   2.552  -1.599  1.00 19.15           C  
+ATOM    869  O   ASN A  79      14.321   3.277  -0.731  1.00 16.30           O  
+ATOM    870  CG  ASN A  79      13.087   4.909  -4.593  1.00 27.10           C  
+ATOM    871  OD1 ASN A  79      14.174   5.166  -5.111  1.00 27.31           O  
+ATOM    872  ND2 ASN A  79      11.934   5.136  -5.207  1.00 27.59           N  
+ATOM    873  CB  ASN A  79      13.000   4.305  -3.197  1.00 23.02           C  
+ATOM    874  H   ASN A  79      14.128   1.494  -4.492  1.00  0.00           H  
+ATOM    875  HA  ASN A  79      14.845   3.269  -3.312  1.00  0.00           H  
+ATOM    876  HB2 ASN A  79      13.346   5.034  -2.465  1.00  0.00           H  
+ATOM    877  HB3 ASN A  79      11.957   4.102  -2.955  1.00  0.00           H  
+ATOM    878 HD21 ASN A  79      11.926   5.535  -6.135  1.00  0.00           H  
+ATOM    879 HD22 ASN A  79      11.064   4.910  -4.747  1.00  0.00           H  
+ATOM    880  N   GLU A  80      13.357   1.336  -1.336  1.00 18.86           N  
+ATOM    881  CA  GLU A  80      13.345   0.820   0.032  1.00 18.38           C  
+ATOM    882  C   GLU A  80      14.704   0.321   0.444  1.00 15.87           C  
+ATOM    883  O   GLU A  80      15.530  -0.044  -0.390  1.00 17.61           O  
+ATOM    884  CB  GLU A  80      12.368  -0.348   0.212  1.00 20.09           C  
+ATOM    885  CG  GLU A  80      10.929  -0.054  -0.124  1.00 18.48           C  
+ATOM    886  CD  GLU A  80      10.575  -0.432  -1.541  1.00 14.29           C  
+ATOM    887  OE1 GLU A  80      11.492  -0.656  -2.354  1.00 16.67           O  
+ATOM    888  OE2 GLU A  80       9.369  -0.510  -1.843  1.00 12.79           O1-
+ATOM    889  H   GLU A  80      12.999   0.761  -2.085  1.00  0.00           H  
+ATOM    890  HA  GLU A  80      13.052   1.626   0.705  1.00  0.00           H  
+ATOM    891  HB3 GLU A  80      12.431  -0.715   1.236  1.00  0.00           H  
+ATOM    892  HB2 GLU A  80      12.709  -1.197  -0.380  1.00  0.00           H  
+ATOM    893  HG3 GLU A  80      10.731   1.007   0.028  1.00  0.00           H  
+ATOM    894  HG2 GLU A  80      10.279  -0.590   0.567  1.00  0.00           H  
+ATOM    895  N   GLN A  81      14.896   0.269   1.753  1.00 17.44           N  
+ATOM    896  CA  GLN A  81      16.116  -0.228   2.361  1.00 15.36           C  
+ATOM    897  C   GLN A  81      15.679  -0.913   3.647  1.00 15.55           C  
+ATOM    898  O   GLN A  81      15.075  -0.278   4.511  1.00 17.96           O  
+ATOM    899  CB  GLN A  81      17.070   0.917   2.681  1.00 16.56           C  
+ATOM    900  CG  GLN A  81      17.725   1.551   1.471  1.00 16.17           C  
+ATOM    901  CD  GLN A  81      18.667   2.656   1.858  1.00 15.05           C  
+ATOM    902  OE1 GLN A  81      19.620   2.441   2.608  1.00 15.26           O  
+ATOM    903  NE2 GLN A  81      18.397   3.856   1.372  1.00 18.15           N  
+ATOM    904  H   GLN A  81      14.172   0.585   2.383  1.00  0.00           H  
+ATOM    905  HA  GLN A  81      16.600  -0.946   1.699  1.00  0.00           H  
+ATOM    906  HB3 GLN A  81      17.841   0.563   3.365  1.00  0.00           H  
+ATOM    907  HB2 GLN A  81      16.538   1.683   3.246  1.00  0.00           H  
+ATOM    908  HG3 GLN A  81      16.956   1.946   0.808  1.00  0.00           H  
+ATOM    909  HG2 GLN A  81      18.269   0.789   0.913  1.00  0.00           H  
+ATOM    910 HE21 GLN A  81      18.995   4.638   1.597  1.00  0.00           H  
+ATOM    911 HE22 GLN A  81      17.593   3.990   0.775  1.00  0.00           H  
+ATOM    912  N   PHE A  82      15.874  -2.224   3.718  1.00 13.81           N  
+ATOM    913  CA  PHE A  82      15.510  -2.994   4.900  1.00 11.94           C  
+ATOM    914  C   PHE A  82      16.777  -3.270   5.683  1.00 12.48           C  
+ATOM    915  O   PHE A  82      17.689  -3.931   5.185  1.00 15.08           O  
+ATOM    916  CB  PHE A  82      14.868  -4.325   4.506  1.00  9.94           C  
+ATOM    917  CG  PHE A  82      13.582  -4.185   3.741  1.00 11.61           C  
+ATOM    918  CD1 PHE A  82      12.986  -2.938   3.551  1.00  8.78           C  
+ATOM    919  CD2 PHE A  82      12.969  -5.306   3.199  1.00  7.06           C  
+ATOM    920  CE1 PHE A  82      11.800  -2.817   2.834  1.00  6.85           C  
+ATOM    921  CE2 PHE A  82      11.786  -5.190   2.483  1.00  6.79           C  
+ATOM    922  CZ  PHE A  82      11.203  -3.946   2.300  1.00  6.00           C  
+ATOM    923  H   PHE A  82      16.286  -2.716   2.938  1.00  0.00           H  
+ATOM    924  HA  PHE A  82      14.817  -2.419   5.514  1.00  0.00           H  
+ATOM    925  HB3 PHE A  82      14.692  -4.921   5.402  1.00  0.00           H  
+ATOM    926  HB2 PHE A  82      15.577  -4.908   3.918  1.00  0.00           H  
+ATOM    927  HD1 PHE A  82      13.445  -2.052   3.963  1.00  0.00           H  
+ATOM    928  HD2 PHE A  82      13.413  -6.282   3.332  1.00  0.00           H  
+ATOM    929  HE1 PHE A  82      11.349  -1.845   2.696  1.00  0.00           H  
+ATOM    930  HE2 PHE A  82      11.318  -6.070   2.067  1.00  0.00           H  
+ATOM    931  HZ  PHE A  82      10.283  -3.857   1.741  1.00  0.00           H  
+ATOM    932  N   ILE A  83      16.864  -2.726   6.886  1.00 13.18           N  
+ATOM    933  CA  ILE A  83      18.043  -2.940   7.712  1.00 12.59           C  
+ATOM    934  C   ILE A  83      17.586  -3.428   9.077  1.00 16.74           C  
+ATOM    935  O   ILE A  83      16.576  -2.962   9.597  1.00 17.63           O  
+ATOM    936  CB  ILE A  83      18.866  -1.643   7.863  1.00 10.93           C  
+ATOM    937  CG1 ILE A  83      19.174  -1.064   6.477  1.00  9.65           C  
+ATOM    938  CG2 ILE A  83      20.176  -1.933   8.604  1.00 11.75           C  
+ATOM    939  CD1 ILE A  83      19.703   0.341   6.482  1.00  8.37           C  
+ATOM    940  H   ILE A  83      16.108  -2.156   7.239  1.00  0.00           H  
+ATOM    941  HA  ILE A  83      18.667  -3.706   7.251  1.00  0.00           H  
+ATOM    942  HB  ILE A  83      18.287  -0.917   8.433  1.00  0.00           H  
+ATOM    943 HG13 ILE A  83      18.277  -1.109   5.860  1.00  0.00           H  
+ATOM    944 HG12 ILE A  83      19.882  -1.714   5.964  1.00  0.00           H  
+ATOM    945 HG21 ILE A  83      20.749  -1.011   8.705  1.00  0.00           H  
+ATOM    946 HG22 ILE A  83      19.954  -2.332   9.594  1.00  0.00           H  
+ATOM    947 HG23 ILE A  83      20.759  -2.662   8.041  1.00  0.00           H  
+ATOM    948 HD11 ILE A  83      19.891   0.663   5.458  1.00  0.00           H  
+ATOM    949 HD12 ILE A  83      18.970   1.004   6.942  1.00  0.00           H  
+ATOM    950 HD13 ILE A  83      20.633   0.378   7.050  1.00  0.00           H  
+ATOM    951  N   SER A  84      18.285  -4.415   9.625  1.00 16.94           N  
+ATOM    952  CA  SER A  84      17.932  -4.944  10.930  1.00 16.09           C  
+ATOM    953  C   SER A  84      18.437  -4.031  12.027  1.00 14.53           C  
+ATOM    954  O   SER A  84      19.438  -3.328  11.863  1.00 17.00           O  
+ATOM    955  OG  SER A  84      17.919  -7.274  10.268  1.00 25.10           O  
+ATOM    956  CB  SER A  84      18.532  -6.336  11.129  1.00 14.28           C  
+ATOM    957  H   SER A  84      19.075  -4.808   9.133  1.00  0.00           H  
+ATOM    958  HA  SER A  84      16.847  -5.014  11.001  1.00  0.00           H  
+ATOM    959  HB3 SER A  84      18.391  -6.647  12.164  1.00  0.00           H  
+ATOM    960  HB2 SER A  84      19.602  -6.302  10.926  1.00  0.00           H  
+ATOM    961  HG  SER A  84      18.309  -8.140  10.408  1.00  0.00           H  
+ATOM    962  N   ALA A  85      17.720  -4.018  13.136  1.00 13.73           N  
+ATOM    963  CA  ALA A  85      18.121  -3.223  14.274  1.00 16.58           C  
+ATOM    964  C   ALA A  85      19.176  -4.035  15.029  1.00 18.39           C  
+ATOM    965  O   ALA A  85      18.970  -5.216  15.308  1.00 19.72           O  
+ATOM    966  CB  ALA A  85      16.917  -2.944  15.163  1.00 15.45           C  
+ATOM    967  H   ALA A  85      16.876  -4.570  13.198  1.00  0.00           H  
+ATOM    968  HA  ALA A  85      18.554  -2.282  13.933  1.00  0.00           H  
+ATOM    969  HB1 ALA A  85      17.228  -2.344  16.019  1.00  0.00           H  
+ATOM    970  HB2 ALA A  85      16.163  -2.401  14.594  1.00  0.00           H  
+ATOM    971  HB3 ALA A  85      16.498  -3.887  15.514  1.00  0.00           H  
+ATOM    972  N   SER A  86      20.333  -3.434  15.281  1.00 20.93           N  
+ATOM    973  CA  SER A  86      21.395  -4.114  16.010  1.00 25.80           C  
+ATOM    974  C   SER A  86      21.137  -4.005  17.506  1.00 24.76           C  
+ATOM    975  O   SER A  86      21.502  -4.892  18.273  1.00 32.16           O  
+ATOM    976  CB  SER A  86      22.759  -3.522  15.657  1.00 25.63           C  
+ATOM    977  OG  SER A  86      22.710  -2.106  15.645  1.00 41.66           O  
+ATOM    978  H   SER A  86      20.490  -2.487  14.965  1.00  0.00           H  
+ATOM    979  HA  SER A  86      21.390  -5.168  15.731  1.00  0.00           H  
+ATOM    980  HB2 SER A  86      23.068  -3.883  14.676  1.00  0.00           H  
+ATOM    981  HB3 SER A  86      23.498  -3.853  16.386  1.00  0.00           H  
+ATOM    982  HG  SER A  86      23.576  -1.757  15.421  1.00  0.00           H  
+ATOM    983  N   LYS A  87      20.518  -2.910  17.923  1.00 24.64           N  
+ATOM    984  CA  LYS A  87      20.200  -2.712  19.330  1.00 22.91           C  
+ATOM    985  C   LYS A  87      19.149  -1.636  19.520  1.00 20.39           C  
+ATOM    986  O   LYS A  87      19.112  -0.646  18.782  1.00 20.80           O  
+ATOM    987  NZ  LYS A  87      24.864  -1.239  22.468  1.00 34.71           N1+
+ATOM    988  CB  LYS A  87      21.458  -2.377  20.137  1.00 25.01           C  
+ATOM    989  CG  LYS A  87      22.097  -1.049  19.809  1.00 29.86           C  
+ATOM    990  CD  LYS A  87      23.497  -0.969  20.401  1.00 35.57           C  
+ATOM    991  CE  LYS A  87      23.487  -1.194  21.906  1.00 35.06           C  
+ATOM    992  H   LYS A  87      20.258  -2.194  17.260  1.00  0.00           H  
+ATOM    993  HA  LYS A  87      19.794  -3.647  19.716  1.00  0.00           H  
+ATOM    994  HB2 LYS A  87      22.192  -3.172  20.007  1.00  0.00           H  
+ATOM    995  HB3 LYS A  87      21.223  -2.411  21.201  1.00  0.00           H  
+ATOM    996  HG3 LYS A  87      21.485  -0.242  20.213  1.00  0.00           H  
+ATOM    997  HG2 LYS A  87      22.153  -0.931  18.727  1.00  0.00           H  
+ATOM    998  HD2 LYS A  87      23.927   0.008  20.183  1.00  0.00           H  
+ATOM    999  HD3 LYS A  87      24.134  -1.715  19.927  1.00  0.00           H  
+ATOM   1000  HE3 LYS A  87      22.973  -2.129  22.129  1.00  0.00           H  
+ATOM   1001  HE2 LYS A  87      22.924  -0.395  22.388  1.00  0.00           H  
+ATOM   1002  HZ1 LYS A  87      24.816  -1.389  23.466  1.00  0.00           H  
+ATOM   1003  HZ2 LYS A  87      25.379  -1.994  22.038  1.00  0.00           H  
+ATOM   1004  HZ3 LYS A  87      25.333  -0.364  22.282  1.00  0.00           H  
+ATOM   1005  N   SER A  88      18.264  -1.869  20.481  1.00 17.66           N  
+ATOM   1006  CA  SER A  88      17.204  -0.936  20.807  1.00 14.10           C  
+ATOM   1007  C   SER A  88      17.445  -0.485  22.238  1.00 14.06           C  
+ATOM   1008  O   SER A  88      17.486  -1.300  23.154  1.00 19.02           O  
+ATOM   1009  CB  SER A  88      15.851  -1.622  20.677  1.00 16.25           C  
+ATOM   1010  OG  SER A  88      15.639  -2.070  19.347  1.00 20.92           O  
+ATOM   1011  H   SER A  88      18.314  -2.723  21.017  1.00  0.00           H  
+ATOM   1012  HA  SER A  88      17.249  -0.078  20.137  1.00  0.00           H  
+ATOM   1013  HB3 SER A  88      15.062  -0.923  20.955  1.00  0.00           H  
+ATOM   1014  HB2 SER A  88      15.808  -2.472  21.358  1.00  0.00           H  
+ATOM   1015  HG  SER A  88      14.782  -2.499  19.286  1.00  0.00           H  
+ATOM   1016  N   ILE A  89      17.643   0.810  22.421  1.00 12.51           N  
+ATOM   1017  CA  ILE A  89      17.910   1.372  23.734  1.00 13.44           C  
+ATOM   1018  C   ILE A  89      16.714   2.153  24.264  1.00 15.92           C  
+ATOM   1019  O   ILE A  89      16.523   3.317  23.914  1.00 16.83           O  
+ATOM   1020  CG2 ILE A  89      19.438   2.890  25.065  1.00  6.44           C  
+ATOM   1021  CD1 ILE A  89      21.516   2.426  22.725  1.00  6.00           C  
+ATOM   1022  CB  ILE A  89      19.149   2.306  23.683  1.00 13.43           C  
+ATOM   1023  CG1 ILE A  89      20.368   1.537  23.149  1.00  7.47           C  
+ATOM   1024  H   ILE A  89      17.611   1.442  21.634  1.00  0.00           H  
+ATOM   1025  HA  ILE A  89      18.122   0.555  24.423  1.00  0.00           H  
+ATOM   1026  HB  ILE A  89      18.933   3.128  23.000  1.00  0.00           H  
+ATOM   1027 HG13 ILE A  89      20.063   0.915  22.308  1.00  0.00           H  
+ATOM   1028 HG12 ILE A  89      20.715   0.837  23.909  1.00  0.00           H  
+ATOM   1029 HG21 ILE A  89      20.310   3.542  25.009  1.00  0.00           H  
+ATOM   1030 HG22 ILE A  89      18.576   3.465  25.405  1.00  0.00           H  
+ATOM   1031 HG23 ILE A  89      19.634   2.081  25.768  1.00  0.00           H  
+ATOM   1032 HD11 ILE A  89      22.338   1.810  22.360  1.00  0.00           H  
+ATOM   1033 HD12 ILE A  89      21.184   3.095  21.931  1.00  0.00           H  
+ATOM   1034 HD13 ILE A  89      21.855   3.015  23.578  1.00  0.00           H  
+ATOM   1035  N   VAL A  90      15.881   1.487  25.061  1.00 18.77           N  
+ATOM   1036  CA  VAL A  90      14.707   2.121  25.668  1.00 16.37           C  
+ATOM   1037  C   VAL A  90      15.216   3.011  26.794  1.00 18.15           C  
+ATOM   1038  O   VAL A  90      16.121   2.613  27.531  1.00 24.34           O  
+ATOM   1039  CB  VAL A  90      13.744   1.069  26.254  1.00 14.41           C  
+ATOM   1040  CG1 VAL A  90      12.681   1.730  27.107  1.00 16.38           C  
+ATOM   1041  CG2 VAL A  90      13.099   0.271  25.129  1.00 15.70           C  
+ATOM   1042  H   VAL A  90      16.048   0.512  25.265  1.00  0.00           H  
+ATOM   1043  HA  VAL A  90      14.187   2.725  24.925  1.00  0.00           H  
+ATOM   1044  HB  VAL A  90      14.316   0.385  26.881  1.00  0.00           H  
+ATOM   1045 HG11 VAL A  90      12.013   0.969  27.510  1.00  0.00           H  
+ATOM   1046 HG12 VAL A  90      13.156   2.268  27.928  1.00  0.00           H  
+ATOM   1047 HG13 VAL A  90      12.109   2.430  26.498  1.00  0.00           H  
+ATOM   1048 HG21 VAL A  90      12.420  -0.470  25.551  1.00  0.00           H  
+ATOM   1049 HG22 VAL A  90      12.541   0.945  24.478  1.00  0.00           H  
+ATOM   1050 HG23 VAL A  90      13.873  -0.234  24.551  1.00  0.00           H  
+ATOM   1051  N   HIS A  91      14.678   4.224  26.905  1.00 18.42           N  
+ATOM   1052  CA  HIS A  91      15.105   5.149  27.946  1.00 15.16           C  
+ATOM   1053  C   HIS A  91      14.928   4.488  29.312  1.00 18.28           C  
+ATOM   1054  O   HIS A  91      13.833   4.035  29.648  1.00 19.67           O  
+ATOM   1055  CB  HIS A  91      14.310   6.445  27.877  1.00 13.10           C  
+ATOM   1056  CG  HIS A  91      14.825   7.521  28.777  1.00 10.72           C  
+ATOM   1057  ND1 HIS A  91      14.639   7.495  30.141  1.00  8.68           N  
+ATOM   1058  CD2 HIS A  91      15.538   8.636  28.515  1.00 12.63           C  
+ATOM   1059  CE1 HIS A  91      15.215   8.556  30.682  1.00 12.58           C  
+ATOM   1060  NE2 HIS A  91      15.769   9.263  29.718  1.00 14.17           N  
+ATOM   1061  H   HIS A  91      13.959   4.518  26.260  1.00  0.00           H  
+ATOM   1062  HA  HIS A  91      16.161   5.377  27.801  1.00  0.00           H  
+ATOM   1063  HB3 HIS A  91      13.266   6.242  28.117  1.00  0.00           H  
+ATOM   1064  HB2 HIS A  91      14.299   6.808  26.849  1.00  0.00           H  
+ATOM   1065  HD1 HIS A  91      14.126   6.736  30.566  1.00  0.00           H  
+ATOM   1066  HD2 HIS A  91      15.812   8.875  27.498  1.00  0.00           H  
+ATOM   1067  HE1 HIS A  91      15.171   8.709  31.750  1.00  0.00           H  
+ATOM   1068  N   PRO A  92      15.996   4.462  30.131  1.00 17.62           N  
+ATOM   1069  CA  PRO A  92      16.040   3.868  31.474  1.00 16.59           C  
+ATOM   1070  C   PRO A  92      14.929   4.221  32.465  1.00 18.33           C  
+ATOM   1071  O   PRO A  92      14.593   3.408  33.324  1.00 17.22           O  
+ATOM   1072  CB  PRO A  92      17.402   4.313  31.985  1.00 14.54           C  
+ATOM   1073  CG  PRO A  92      18.222   4.319  30.750  1.00 14.31           C  
+ATOM   1074  CD  PRO A  92      17.316   5.015  29.779  1.00 16.69           C  
+ATOM   1075  HA  PRO A  92      16.060   2.784  31.362  1.00  0.00           H  
+ATOM   1076  HB2 PRO A  92      17.791   3.561  32.671  1.00  0.00           H  
+ATOM   1077  HB3 PRO A  92      17.326   5.330  32.371  1.00  0.00           H  
+ATOM   1078  HG3 PRO A  92      18.380   3.292  30.420  1.00  0.00           H  
+ATOM   1079  HG2 PRO A  92      19.110   4.930  30.912  1.00  0.00           H  
+ATOM   1080  HD3 PRO A  92      17.323   6.085  29.985  1.00  0.00           H  
+ATOM   1081  HD2 PRO A  92      17.574   4.709  28.765  1.00  0.00           H  
+ATOM   1082  N   SER A  93      14.388   5.429  32.372  1.00 17.30           N  
+ATOM   1083  CA  SER A  93      13.328   5.855  33.282  1.00 18.00           C  
+ATOM   1084  C   SER A  93      11.933   5.821  32.657  1.00 18.42           C  
+ATOM   1085  O   SER A  93      11.017   6.489  33.129  1.00 21.07           O  
+ATOM   1086  CB  SER A  93      13.634   7.249  33.833  1.00 20.48           C  
+ATOM   1087  OG  SER A  93      14.848   7.247  34.571  1.00 24.80           O  
+ATOM   1088  H   SER A  93      14.708   6.073  31.662  1.00  0.00           H  
+ATOM   1089  HA  SER A  93      13.325   5.164  34.125  1.00  0.00           H  
+ATOM   1090  HB3 SER A  93      12.817   7.571  34.479  1.00  0.00           H  
+ATOM   1091  HB2 SER A  93      13.712   7.956  33.007  1.00  0.00           H  
+ATOM   1092  HG  SER A  93      15.020   8.130  34.907  1.00  0.00           H  
+ATOM   1093  N   TYR A  94      11.781   5.052  31.585  1.00 18.12           N  
+ATOM   1094  CA  TYR A  94      10.500   4.924  30.908  1.00 17.88           C  
+ATOM   1095  C   TYR A  94       9.538   4.158  31.808  1.00 21.85           C  
+ATOM   1096  O   TYR A  94       9.888   3.100  32.334  1.00 24.96           O  
+ATOM   1097  CG  TYR A  94       9.406   3.572  29.025  1.00 15.53           C  
+ATOM   1098  CD1 TYR A  94       8.370   4.385  28.564  1.00 12.20           C  
+ATOM   1099  CD2 TYR A  94       9.244   2.188  28.947  1.00 12.94           C  
+ATOM   1100  CE1 TYR A  94       7.207   3.831  28.040  1.00  9.97           C  
+ATOM   1101  CE2 TYR A  94       8.085   1.628  28.426  1.00 11.89           C  
+ATOM   1102  CZ  TYR A  94       7.075   2.453  27.975  1.00 11.61           C  
+ATOM   1103  OH  TYR A  94       5.933   1.893  27.458  1.00 17.57           O  
+ATOM   1104  CB  TYR A  94      10.680   4.170  29.587  1.00 15.14           C  
+ATOM   1105  H   TYR A  94      12.568   4.536  31.218  1.00  0.00           H  
+ATOM   1106  HA  TYR A  94      10.096   5.916  30.707  1.00  0.00           H  
+ATOM   1107  HB3 TYR A  94      11.421   3.382  29.719  1.00  0.00           H  
+ATOM   1108  HB2 TYR A  94      11.122   4.838  28.848  1.00  0.00           H  
+ATOM   1109  HD1 TYR A  94       8.465   5.460  28.611  1.00  0.00           H  
+ATOM   1110  HD2 TYR A  94      10.028   1.532  29.295  1.00  0.00           H  
+ATOM   1111  HE1 TYR A  94       6.414   4.474  27.687  1.00  0.00           H  
+ATOM   1112  HE2 TYR A  94       7.979   0.554  28.376  1.00  0.00           H  
+ATOM   1113  HH  TYR A  94       6.004   0.936  27.486  1.00  0.00           H  
+ATOM   1114  N   ASN A  95       8.331   4.690  31.974  1.00 21.98           N  
+ATOM   1115  CA  ASN A  95       7.312   4.051  32.798  1.00 23.20           C  
+ATOM   1116  C   ASN A  95       6.222   3.581  31.845  1.00 23.77           C  
+ATOM   1117  O   ASN A  95       5.586   4.392  31.173  1.00 24.71           O  
+ATOM   1118  OD1 ASN A  95       4.827   3.679  34.333  1.00 29.54           O  
+ATOM   1119  ND2 ASN A  95       5.834   4.731  36.040  1.00 28.09           N  
+ATOM   1120  CB  ASN A  95       6.742   5.049  33.814  1.00 25.15           C  
+ATOM   1121  CG  ASN A  95       5.718   4.419  34.755  1.00 28.80           C  
+ATOM   1122  H   ASN A  95       8.097   5.563  31.522  1.00  0.00           H  
+ATOM   1123  HA  ASN A  95       7.741   3.196  33.320  1.00  0.00           H  
+ATOM   1124  HB3 ASN A  95       6.282   5.883  33.284  1.00  0.00           H  
+ATOM   1125  HB2 ASN A  95       7.557   5.476  34.399  1.00  0.00           H  
+ATOM   1126 HD21 ASN A  95       5.187   4.347  36.713  1.00  0.00           H  
+ATOM   1127 HD22 ASN A  95       6.569   5.353  36.344  1.00  0.00           H  
+ATOM   1128  N   SER A  96       6.005   2.274  31.788  1.00 22.89           N  
+ATOM   1129  CA  SER A  96       5.006   1.708  30.890  1.00 24.13           C  
+ATOM   1130  C   SER A  96       3.554   2.062  31.195  1.00 25.34           C  
+ATOM   1131  O   SER A  96       2.695   1.953  30.318  1.00 28.70           O  
+ATOM   1132  CB  SER A  96       5.170   0.190  30.814  1.00 24.32           C  
+ATOM   1133  OG  SER A  96       5.293  -0.378  32.105  1.00 30.60           O  
+ATOM   1134  H   SER A  96       6.537   1.648  32.375  1.00  0.00           H  
+ATOM   1135  HA  SER A  96       5.222   2.097  29.895  1.00  0.00           H  
+ATOM   1136  HB2 SER A  96       6.056  -0.050  30.226  1.00  0.00           H  
+ATOM   1137  HB3 SER A  96       4.307  -0.243  30.308  1.00  0.00           H  
+ATOM   1138  HG  SER A  96       5.394  -1.330  32.028  1.00  0.00           H  
+ATOM   1139  N   ASN A  97       3.271   2.476  32.426  1.00 26.61           N  
+ATOM   1140  CA  ASN A  97       1.904   2.830  32.808  1.00 28.07           C  
+ATOM   1141  C   ASN A  97       1.544   4.269  32.461  1.00 26.77           C  
+ATOM   1142  O   ASN A  97       0.467   4.537  31.933  1.00 27.39           O  
+ATOM   1143  CB  ASN A  97       1.680   2.583  34.303  1.00 32.85           C  
+ATOM   1144  CG  ASN A  97       1.839   1.117  34.686  1.00 39.70           C  
+ATOM   1145  OD1 ASN A  97       2.722   0.760  35.463  1.00 42.48           O  
+ATOM   1146  ND2 ASN A  97       0.983   0.262  34.138  1.00 40.89           N  
+ATOM   1147  H   ASN A  97       4.006   2.550  33.115  1.00  0.00           H  
+ATOM   1148  HA  ASN A  97       1.226   2.177  32.259  1.00  0.00           H  
+ATOM   1149  HB3 ASN A  97       0.683   2.924  34.581  1.00  0.00           H  
+ATOM   1150  HB2 ASN A  97       2.382   3.186  34.879  1.00  0.00           H  
+ATOM   1151 HD21 ASN A  97       1.043  -0.722  34.357  1.00  0.00           H  
+ATOM   1152 HD22 ASN A  97       0.273   0.596  33.503  1.00  0.00           H  
+ATOM   1153  N   THR A  98       2.449   5.191  32.758  1.00 24.46           N  
+ATOM   1154  CA  THR A  98       2.220   6.601  32.485  1.00 24.77           C  
+ATOM   1155  C   THR A  98       2.740   7.016  31.110  1.00 27.76           C  
+ATOM   1156  O   THR A  98       2.423   8.105  30.626  1.00 32.03           O  
+ATOM   1157  CG2 THR A  98       2.433   7.125  34.930  1.00 23.49           C  
+ATOM   1158  CB  THR A  98       2.921   7.480  33.546  1.00 24.14           C  
+ATOM   1159  OG1 THR A  98       4.337   7.254  33.500  1.00 21.21           O  
+ATOM   1160  H   THR A  98       3.324   4.921  33.185  1.00  0.00           H  
+ATOM   1161  HA  THR A  98       1.148   6.794  32.525  1.00  0.00           H  
+ATOM   1162  HB  THR A  98       2.713   8.531  33.344  1.00  0.00           H  
+ATOM   1163  HG1 THR A  98       4.770   7.801  34.160  1.00  0.00           H  
+ATOM   1164 HG21 THR A  98       2.936   7.753  35.665  1.00  0.00           H  
+ATOM   1165 HG22 THR A  98       1.357   7.288  34.989  1.00  0.00           H  
+ATOM   1166 HG23 THR A  98       2.653   6.077  35.136  1.00  0.00           H  
+ATOM   1167  N   LEU A  99       3.577   6.167  30.513  1.00 26.15           N  
+ATOM   1168  CA  LEU A  99       4.201   6.425  29.213  1.00 20.92           C  
+ATOM   1169  C   LEU A  99       5.112   7.651  29.280  1.00 19.34           C  
+ATOM   1170  O   LEU A  99       5.335   8.350  28.283  1.00 20.92           O  
+ATOM   1171  CD1 LEU A  99       1.583   5.527  26.475  1.00 17.82           C  
+ATOM   1172  CD2 LEU A  99       3.172   4.072  27.735  1.00 11.78           C  
+ATOM   1173  CB  LEU A  99       3.164   6.564  28.093  1.00 15.25           C  
+ATOM   1174  CG  LEU A  99       2.307   5.327  27.800  1.00 21.43           C  
+ATOM   1175  H   LEU A  99       3.811   5.291  30.959  1.00  0.00           H  
+ATOM   1176  HA  LEU A  99       4.827   5.565  28.974  1.00  0.00           H  
+ATOM   1177  HB3 LEU A  99       3.664   6.879  27.177  1.00  0.00           H  
+ATOM   1178  HB2 LEU A  99       2.512   7.410  28.311  1.00  0.00           H  
+ATOM   1179  HG  LEU A  99       1.569   5.210  28.594  1.00  0.00           H  
+ATOM   1180 HD11 LEU A  99       0.971   4.651  26.259  1.00  0.00           H  
+ATOM   1181 HD12 LEU A  99       0.945   6.409  26.538  1.00  0.00           H  
+ATOM   1182 HD13 LEU A  99       2.314   5.664  25.678  1.00  0.00           H  
+ATOM   1183 HD21 LEU A  99       2.543   3.207  27.526  1.00  0.00           H  
+ATOM   1184 HD22 LEU A  99       3.913   4.181  26.943  1.00  0.00           H  
+ATOM   1185 HD23 LEU A  99       3.679   3.930  28.689  1.00  0.00           H  
+ATOM   1186  N   ASN A 100       5.604   7.932  30.481  1.00 15.82           N  
+ATOM   1187  CA  ASN A 100       6.508   9.050  30.676  1.00 15.64           C  
+ATOM   1188  C   ASN A 100       7.853   8.571  30.154  1.00 14.84           C  
+ATOM   1189  O   ASN A 100       8.168   7.385  30.260  1.00 17.61           O  
+ATOM   1190  CB  ASN A 100       6.604   9.403  32.158  1.00 12.90           C  
+ATOM   1191  CG  ASN A 100       7.376  10.680  32.400  1.00 14.74           C  
+ATOM   1192  OD1 ASN A 100       7.286  11.637  31.626  1.00 12.42           O  
+ATOM   1193  ND2 ASN A 100       8.163  10.695  33.459  1.00 16.04           N  
+ATOM   1194  H   ASN A 100       5.350   7.364  31.276  1.00  0.00           H  
+ATOM   1195  HA  ASN A 100       6.168   9.914  30.104  1.00  0.00           H  
+ATOM   1196  HB3 ASN A 100       7.081   8.584  32.695  1.00  0.00           H  
+ATOM   1197  HB2 ASN A 100       5.601   9.502  32.573  1.00  0.00           H  
+ATOM   1198 HD21 ASN A 100       8.705  11.520  33.674  1.00  0.00           H  
+ATOM   1199 HD22 ASN A 100       8.224   9.882  34.055  1.00  0.00           H  
+ATOM   1200  N   ASN A 101       8.631   9.475  29.568  1.00 14.65           N  
+ATOM   1201  CA  ASN A 101       9.938   9.128  29.011  1.00 12.96           C  
+ATOM   1202  C   ASN A 101       9.733   8.087  27.920  1.00 12.73           C  
+ATOM   1203  O   ASN A 101      10.514   7.140  27.792  1.00 11.55           O  
+ATOM   1204  ND2 ASN A 101      11.717  10.759  30.638  1.00  6.00           N  
+ATOM   1205  CB  ASN A 101      10.880   8.562  30.089  1.00 12.61           C  
+ATOM   1206  CG  ASN A 101      11.307   9.600  31.109  1.00 12.37           C  
+ATOM   1207  OD1 ASN A 101      11.275   9.352  32.311  1.00 14.08           O  
+ATOM   1208  H   ASN A 101       8.325  10.435  29.497  1.00  0.00           H  
+ATOM   1209  HA  ASN A 101      10.389  10.019  28.575  1.00  0.00           H  
+ATOM   1210  HB3 ASN A 101      11.764   8.139  29.612  1.00  0.00           H  
+ATOM   1211  HB2 ASN A 101      10.389   7.733  30.599  1.00  0.00           H  
+ATOM   1212 HD21 ASN A 101      12.013  11.486  31.273  1.00  0.00           H  
+ATOM   1213 HD22 ASN A 101      11.736  10.921  29.641  1.00  0.00           H  
+ATOM   1214  N   ASP A 102       8.670   8.259  27.141  1.00 11.20           N  
+ATOM   1215  CA  ASP A 102       8.364   7.320  26.073  1.00 11.26           C  
+ATOM   1216  C   ASP A 102       9.257   7.572  24.864  1.00 13.66           C  
+ATOM   1217  O   ASP A 102       8.810   8.089  23.838  1.00 14.58           O  
+ATOM   1218  CG  ASP A 102       6.434   6.258  24.829  1.00 10.35           C  
+ATOM   1219  OD1 ASP A 102       7.220   5.321  24.612  1.00 12.14           O  
+ATOM   1220  OD2 ASP A 102       5.273   6.265  24.385  1.00 11.91           O1-
+ATOM   1221  CB  ASP A 102       6.895   7.425  25.678  1.00  8.89           C  
+ATOM   1222  H   ASP A 102       8.060   9.051  27.286  1.00  0.00           H  
+ATOM   1223  HA  ASP A 102       8.552   6.310  26.437  1.00  0.00           H  
+ATOM   1224  HB3 ASP A 102       6.732   8.355  25.134  1.00  0.00           H  
+ATOM   1225  HB2 ASP A 102       6.281   7.484  26.577  1.00  0.00           H  
+ATOM   1226  N   ILE A 103      10.517   7.168  24.978  1.00 15.49           N  
+ATOM   1227  CA  ILE A 103      11.472   7.366  23.899  1.00 15.32           C  
+ATOM   1228  C   ILE A 103      12.447   6.185  23.799  1.00 13.42           C  
+ATOM   1229  O   ILE A 103      12.855   5.607  24.809  1.00 13.84           O  
+ATOM   1230  CB  ILE A 103      12.198   8.738  24.072  1.00 11.43           C  
+ATOM   1231  CG1 ILE A 103      13.067   9.061  22.858  1.00 13.42           C  
+ATOM   1232  CG2 ILE A 103      12.971   8.774  25.375  1.00  8.90           C  
+ATOM   1233  CD1 ILE A 103      13.548  10.502  22.829  1.00 16.47           C  
+ATOM   1234  H   ILE A 103      10.827   6.714  25.825  1.00  0.00           H  
+ATOM   1235  HA  ILE A 103      10.910   7.407  22.966  1.00  0.00           H  
+ATOM   1236  HB  ILE A 103      11.427   9.506  24.132  1.00  0.00           H  
+ATOM   1237 HG13 ILE A 103      12.509   8.847  21.946  1.00  0.00           H  
+ATOM   1238 HG12 ILE A 103      13.927   8.392  22.840  1.00  0.00           H  
+ATOM   1239 HG21 ILE A 103      13.469   9.738  25.476  1.00  0.00           H  
+ATOM   1240 HG22 ILE A 103      12.284   8.631  26.209  1.00  0.00           H  
+ATOM   1241 HG23 ILE A 103      13.716   7.978  25.378  1.00  0.00           H  
+ATOM   1242 HD11 ILE A 103      14.160  10.664  21.941  1.00  0.00           H  
+ATOM   1243 HD12 ILE A 103      12.689  11.172  22.805  1.00  0.00           H  
+ATOM   1244 HD13 ILE A 103      14.141  10.706  23.720  1.00  0.00           H  
+ATOM   1245  N   MET A 104      12.768   5.801  22.568  1.00 12.69           N  
+ATOM   1246  CA  MET A 104      13.662   4.682  22.298  1.00 11.90           C  
+ATOM   1247  C   MET A 104      14.545   4.958  21.094  1.00 13.77           C  
+ATOM   1248  O   MET A 104      14.090   5.509  20.092  1.00 13.43           O  
+ATOM   1249  CB  MET A 104      12.831   3.420  22.040  1.00 12.42           C  
+ATOM   1250  CG  MET A 104      13.554   2.286  21.338  1.00 10.53           C  
+ATOM   1251  SD  MET A 104      12.528   0.829  21.173  1.00 14.16           S  
+ATOM   1252  CE  MET A 104      11.406   1.372  19.921  1.00 12.08           C  
+ATOM   1253  H   MET A 104      12.388   6.291  21.771  1.00  0.00           H  
+ATOM   1254  HA  MET A 104      14.295   4.517  23.170  1.00  0.00           H  
+ATOM   1255  HB3 MET A 104      11.940   3.686  21.471  1.00  0.00           H  
+ATOM   1256  HB2 MET A 104      12.424   3.058  22.984  1.00  0.00           H  
+ATOM   1257  HG3 MET A 104      14.457   2.033  21.894  1.00  0.00           H  
+ATOM   1258  HG2 MET A 104      13.875   2.617  20.350  1.00  0.00           H  
+ATOM   1259  HE1 MET A 104      10.695   0.576  19.699  1.00  0.00           H  
+ATOM   1260  HE2 MET A 104      10.867   2.252  20.272  1.00  0.00           H  
+ATOM   1261  HE3 MET A 104      11.962   1.623  19.018  1.00  0.00           H  
+ATOM   1262  N   LEU A 105      15.804   4.554  21.197  1.00 13.97           N  
+ATOM   1263  CA  LEU A 105      16.775   4.729  20.123  1.00 13.61           C  
+ATOM   1264  C   LEU A 105      17.112   3.380  19.488  1.00 12.72           C  
+ATOM   1265  O   LEU A 105      17.451   2.431  20.189  1.00 12.49           O  
+ATOM   1266  CG  LEU A 105      18.370   6.833  20.478  1.00 12.91           C  
+ATOM   1267  CD1 LEU A 105      17.121   7.691  20.497  1.00  7.63           C  
+ATOM   1268  CD2 LEU A 105      19.355   7.240  21.564  1.00  7.77           C  
+ATOM   1269  CB  LEU A 105      18.056   5.354  20.684  1.00 12.71           C  
+ATOM   1270  H   LEU A 105      16.123   4.105  22.044  1.00  0.00           H  
+ATOM   1271  HA  LEU A 105      16.356   5.389  19.364  1.00  0.00           H  
+ATOM   1272  HB3 LEU A 105      18.910   4.764  20.352  1.00  0.00           H  
+ATOM   1273  HB2 LEU A 105      18.122   5.125  21.748  1.00  0.00           H  
+ATOM   1274  HG  LEU A 105      18.856   6.951  19.509  1.00  0.00           H  
+ATOM   1275 HD11 LEU A 105      17.395   8.735  20.347  1.00  0.00           H  
+ATOM   1276 HD12 LEU A 105      16.449   7.373  19.700  1.00  0.00           H  
+ATOM   1277 HD13 LEU A 105      16.619   7.582  21.459  1.00  0.00           H  
+ATOM   1278 HD21 LEU A 105      19.606   8.295  21.451  1.00  0.00           H  
+ATOM   1279 HD22 LEU A 105      18.905   7.077  22.543  1.00  0.00           H  
+ATOM   1280 HD23 LEU A 105      20.261   6.640  21.477  1.00  0.00           H  
+ATOM   1281  N   ILE A 106      17.006   3.290  18.170  1.00 11.99           N  
+ATOM   1282  CA  ILE A 106      17.328   2.060  17.459  1.00 12.13           C  
+ATOM   1283  C   ILE A 106      18.589   2.260  16.642  1.00 13.45           C  
+ATOM   1284  O   ILE A 106      18.684   3.223  15.885  1.00 12.10           O  
+ATOM   1285  CB  ILE A 106      16.219   1.667  16.470  1.00 16.48           C  
+ATOM   1286  CG1 ILE A 106      14.916   1.391  17.208  1.00 19.15           C  
+ATOM   1287  CG2 ILE A 106      16.629   0.444  15.668  1.00 14.27           C  
+ATOM   1288  CD1 ILE A 106      13.794   0.989  16.289  1.00 23.83           C  
+ATOM   1289  H   ILE A 106      16.695   4.087  17.633  1.00  0.00           H  
+ATOM   1290  HA  ILE A 106      17.481   1.253  18.176  1.00  0.00           H  
+ATOM   1291  HB  ILE A 106      16.059   2.496  15.781  1.00  0.00           H  
+ATOM   1292 HG13 ILE A 106      14.623   2.278  17.770  1.00  0.00           H  
+ATOM   1293 HG12 ILE A 106      15.078   0.606  17.947  1.00  0.00           H  
+ATOM   1294 HG21 ILE A 106      15.832   0.180  14.973  1.00  0.00           H  
+ATOM   1295 HG22 ILE A 106      17.539   0.663  15.110  1.00  0.00           H  
+ATOM   1296 HG23 ILE A 106      16.811  -0.391  16.345  1.00  0.00           H  
+ATOM   1297 HD11 ILE A 106      12.893   0.806  16.874  1.00  0.00           H  
+ATOM   1298 HD12 ILE A 106      13.606   1.789  15.573  1.00  0.00           H  
+ATOM   1299 HD13 ILE A 106      14.070   0.081  15.754  1.00  0.00           H  
+ATOM   1300  N   LYS A 107      19.560   1.366  16.805  1.00 14.90           N  
+ATOM   1301  CA  LYS A 107      20.796   1.441  16.039  1.00 11.55           C  
+ATOM   1302  C   LYS A 107      20.700   0.458  14.883  1.00 11.95           C  
+ATOM   1303  O   LYS A 107      20.328  -0.701  15.069  1.00 10.68           O  
+ATOM   1304  CG  LYS A 107      23.317   1.354  16.183  1.00 18.05           C  
+ATOM   1305  CD  LYS A 107      24.505   0.909  16.990  1.00 24.97           C  
+ATOM   1306  CE  LYS A 107      25.787   1.249  16.250  1.00 30.20           C  
+ATOM   1307  NZ  LYS A 107      27.016   0.716  16.902  1.00 36.03           N1+
+ATOM   1308  CB  LYS A 107      22.008   1.087  16.896  1.00 15.21           C  
+ATOM   1309  H   LYS A 107      19.449   0.615  17.471  1.00  0.00           H  
+ATOM   1310  HA  LYS A 107      20.915   2.450  15.645  1.00  0.00           H  
+ATOM   1311  HB3 LYS A 107      21.957   0.036  17.179  1.00  0.00           H  
+ATOM   1312  HB2 LYS A 107      21.977   1.660  17.823  1.00  0.00           H  
+ATOM   1313  HG3 LYS A 107      23.403   2.419  15.969  1.00  0.00           H  
+ATOM   1314  HG2 LYS A 107      23.318   0.839  15.222  1.00  0.00           H  
+ATOM   1315  HD3 LYS A 107      24.453  -0.168  17.150  1.00  0.00           H  
+ATOM   1316  HD2 LYS A 107      24.498   1.415  17.956  1.00  0.00           H  
+ATOM   1317  HE3 LYS A 107      25.871   2.331  16.150  1.00  0.00           H  
+ATOM   1318  HE2 LYS A 107      25.726   0.871  15.229  1.00  0.00           H  
+ATOM   1319  HZ1 LYS A 107      27.826   0.978  16.359  1.00  0.00           H  
+ATOM   1320  HZ2 LYS A 107      27.097   1.099  17.833  1.00  0.00           H  
+ATOM   1321  HZ3 LYS A 107      26.959  -0.291  16.956  1.00  0.00           H  
+ATOM   1322  N   LEU A 108      21.009   0.923  13.681  1.00 14.66           N  
+ATOM   1323  CA  LEU A 108      20.951   0.073  12.504  1.00 15.71           C  
+ATOM   1324  C   LEU A 108      22.203  -0.795  12.426  1.00 17.18           C  
+ATOM   1325  O   LEU A 108      23.303  -0.354  12.788  1.00 17.70           O  
+ATOM   1326  CB  LEU A 108      20.808   0.934  11.249  1.00 15.10           C  
+ATOM   1327  CG  LEU A 108      19.562   1.822  11.221  1.00 15.02           C  
+ATOM   1328  CD1 LEU A 108      19.560   2.721   9.996  1.00 13.40           C  
+ATOM   1329  CD2 LEU A 108      18.340   0.947  11.233  1.00 17.51           C  
+ATOM   1330  H   LEU A 108      21.292   1.886  13.569  1.00  0.00           H  
+ATOM   1331  HA  LEU A 108      20.079  -0.576  12.584  1.00  0.00           H  
+ATOM   1332  HB2 LEU A 108      20.813   0.292  10.368  1.00  0.00           H  
+ATOM   1333  HB3 LEU A 108      21.696   1.555  11.134  1.00  0.00           H  
+ATOM   1334  HG  LEU A 108      19.556   2.446  12.115  1.00  0.00           H  
+ATOM   1335 HD11 LEU A 108      18.664   3.341  10.001  1.00  0.00           H  
+ATOM   1336 HD12 LEU A 108      20.443   3.360  10.012  1.00  0.00           H  
+ATOM   1337 HD13 LEU A 108      19.572   2.108   9.095  1.00  0.00           H  
+ATOM   1338 HD21 LEU A 108      17.446   1.570  11.213  1.00  0.00           H  
+ATOM   1339 HD22 LEU A 108      18.349   0.298  10.358  1.00  0.00           H  
+ATOM   1340 HD23 LEU A 108      18.338   0.338  12.137  1.00  0.00           H  
+ATOM   1341  N   LYS A 109      22.029  -2.040  11.994  1.00 19.61           N  
+ATOM   1342  CA  LYS A 109      23.146  -2.970  11.862  1.00 22.51           C  
+ATOM   1343  C   LYS A 109      24.114  -2.460  10.803  1.00 22.69           C  
+ATOM   1344  O   LYS A 109      25.310  -2.730  10.863  1.00 26.54           O  
+ATOM   1345  CB  LYS A 109      22.633  -4.354  11.478  1.00 27.44           C  
+ATOM   1346  CG  LYS A 109      23.672  -5.447  11.562  1.00 35.59           C  
+ATOM   1347  CD  LYS A 109      23.062  -6.805  11.244  1.00 43.81           C  
+ATOM   1348  CE  LYS A 109      21.853  -7.106  12.131  1.00 51.20           C  
+ATOM   1349  NZ  LYS A 109      22.164  -7.118  13.591  1.00 56.62           N1+
+ATOM   1350  H   LYS A 109      21.105  -2.364  11.747  1.00  0.00           H  
+ATOM   1351  HA  LYS A 109      23.667  -3.037  12.817  1.00  0.00           H  
+ATOM   1352  HB3 LYS A 109      22.225  -4.320  10.468  1.00  0.00           H  
+ATOM   1353  HB2 LYS A 109      21.784  -4.613  12.111  1.00  0.00           H  
+ATOM   1354  HG3 LYS A 109      24.098  -5.466  12.565  1.00  0.00           H  
+ATOM   1355  HG2 LYS A 109      24.477  -5.237  10.858  1.00  0.00           H  
+ATOM   1356  HD2 LYS A 109      23.815  -7.582  11.381  1.00  0.00           H  
+ATOM   1357  HD3 LYS A 109      22.759  -6.830  10.197  1.00  0.00           H  
+ATOM   1358  HE2 LYS A 109      21.425  -8.067  11.845  1.00  0.00           H  
+ATOM   1359  HE3 LYS A 109      21.069  -6.374  11.934  1.00  0.00           H  
+ATOM   1360  HZ1 LYS A 109      21.324  -7.322  14.113  1.00  0.00           H  
+ATOM   1361  HZ2 LYS A 109      22.859  -7.826  13.782  1.00  0.00           H  
+ATOM   1362  HZ3 LYS A 109      22.520  -6.214  13.867  1.00  0.00           H  
+ATOM   1363  N   SER A 110      23.581  -1.721   9.836  1.00 22.32           N  
+ATOM   1364  CA  SER A 110      24.367  -1.135   8.758  1.00 22.90           C  
+ATOM   1365  C   SER A 110      23.856   0.286   8.608  1.00 23.30           C  
+ATOM   1366  O   SER A 110      22.731   0.577   8.996  1.00 27.25           O  
+ATOM   1367  CB  SER A 110      24.125  -1.868   7.440  1.00 22.99           C  
+ATOM   1368  OG  SER A 110      24.277  -3.262   7.592  1.00 37.32           O  
+ATOM   1369  H   SER A 110      22.587  -1.543   9.826  1.00  0.00           H  
+ATOM   1370  HA  SER A 110      25.427  -1.138   9.010  1.00  0.00           H  
+ATOM   1371  HB2 SER A 110      24.828  -1.506   6.689  1.00  0.00           H  
+ATOM   1372  HB3 SER A 110      23.119  -1.650   7.083  1.00  0.00           H  
+ATOM   1373  HG  SER A 110      24.119  -3.695   6.750  1.00  0.00           H  
+ATOM   1374  N   ALA A 111      24.674   1.176   8.068  1.00 21.25           N  
+ATOM   1375  CA  ALA A 111      24.242   2.548   7.870  1.00 21.00           C  
+ATOM   1376  C   ALA A 111      23.328   2.594   6.655  1.00 20.24           C  
+ATOM   1377  O   ALA A 111      23.447   1.776   5.751  1.00 23.58           O  
+ATOM   1378  CB  ALA A 111      25.446   3.454   7.663  1.00 21.99           C  
+ATOM   1379  H   ALA A 111      25.606   0.902   7.791  1.00  0.00           H  
+ATOM   1380  HA  ALA A 111      23.689   2.881   8.748  1.00  0.00           H  
+ATOM   1381  HB1 ALA A 111      25.108   4.480   7.516  1.00  0.00           H  
+ATOM   1382  HB2 ALA A 111      26.092   3.407   8.540  1.00  0.00           H  
+ATOM   1383  HB3 ALA A 111      26.002   3.125   6.785  1.00  0.00           H  
+ATOM   1384  N   ALA A 112      22.401   3.535   6.652  1.00 20.53           N  
+ATOM   1385  CA  ALA A 112      21.476   3.704   5.547  1.00 21.25           C  
+ATOM   1386  C   ALA A 112      22.165   4.477   4.424  1.00 22.63           C  
+ATOM   1387  O   ALA A 112      23.119   5.227   4.657  1.00 18.09           O  
+ATOM   1388  CB  ALA A 112      20.235   4.463   6.015  1.00 16.36           C  
+ATOM   1389  H   ALA A 112      22.319   4.166   7.436  1.00  0.00           H  
+ATOM   1390  HA  ALA A 112      21.178   2.723   5.176  1.00  0.00           H  
+ATOM   1391  HB1 ALA A 112      19.546   4.585   5.179  1.00  0.00           H  
+ATOM   1392  HB2 ALA A 112      19.744   3.902   6.810  1.00  0.00           H  
+ATOM   1393  HB3 ALA A 112      20.528   5.444   6.390  1.00  0.00           H  
+ATOM   1394  N   SER A 113      21.672   4.292   3.206  1.00 25.77           N  
+ATOM   1395  CA  SER A 113      22.209   4.982   2.047  1.00 26.40           C  
+ATOM   1396  C   SER A 113      21.399   6.268   1.883  1.00 24.47           C  
+ATOM   1397  O   SER A 113      20.339   6.274   1.244  1.00 21.56           O  
+ATOM   1398  CB  SER A 113      22.072   4.102   0.802  1.00 31.52           C  
+ATOM   1399  OG  SER A 113      22.939   4.531  -0.235  1.00 41.43           O  
+ATOM   1400  H   SER A 113      20.900   3.656   3.065  1.00  0.00           H  
+ATOM   1401  HA  SER A 113      23.258   5.225   2.215  1.00  0.00           H  
+ATOM   1402  HB3 SER A 113      21.041   4.131   0.449  1.00  0.00           H  
+ATOM   1403  HB2 SER A 113      22.301   3.068   1.061  1.00  0.00           H  
+ATOM   1404  HG  SER A 113      22.830   3.961  -1.000  1.00  0.00           H  
+ATOM   1405  N   LEU A 114      21.867   7.338   2.518  1.00 22.37           N  
+ATOM   1406  CA  LEU A 114      21.186   8.620   2.446  1.00 22.59           C  
+ATOM   1407  C   LEU A 114      21.222   9.173   1.036  1.00 23.93           C  
+ATOM   1408  O   LEU A 114      22.283   9.281   0.422  1.00 28.77           O  
+ATOM   1409  CB  LEU A 114      21.792   9.620   3.432  1.00 15.67           C  
+ATOM   1410  CG  LEU A 114      21.648   9.247   4.907  1.00 15.49           C  
+ATOM   1411  CD1 LEU A 114      22.067  10.409   5.774  1.00 15.93           C  
+ATOM   1412  CD2 LEU A 114      20.211   8.859   5.206  1.00 15.27           C  
+ATOM   1413  H   LEU A 114      22.713   7.271   3.065  1.00  0.00           H  
+ATOM   1414  HA  LEU A 114      20.143   8.464   2.721  1.00  0.00           H  
+ATOM   1415  HB3 LEU A 114      21.352  10.603   3.264  1.00  0.00           H  
+ATOM   1416  HB2 LEU A 114      22.847   9.763   3.198  1.00  0.00           H  
+ATOM   1417  HG  LEU A 114      22.295   8.396   5.121  1.00  0.00           H  
+ATOM   1418 HD11 LEU A 114      21.962  10.136   6.824  1.00  0.00           H  
+ATOM   1419 HD12 LEU A 114      23.107  10.661   5.567  1.00  0.00           H  
+ATOM   1420 HD13 LEU A 114      21.435  11.271   5.558  1.00  0.00           H  
+ATOM   1421 HD21 LEU A 114      20.117   8.595   6.259  1.00  0.00           H  
+ATOM   1422 HD22 LEU A 114      19.553   9.699   4.983  1.00  0.00           H  
+ATOM   1423 HD23 LEU A 114      19.929   8.004   4.591  1.00  0.00           H  
+ATOM   1424  N   ASN A 115      20.043   9.496   0.527  1.00 27.46           N  
+ATOM   1425  CA  ASN A 115      19.874  10.034  -0.812  1.00 30.34           C  
+ATOM   1426  C   ASN A 115      18.702  11.010  -0.780  1.00 34.75           C  
+ATOM   1427  O   ASN A 115      18.426  11.623   0.253  1.00 34.48           O  
+ATOM   1428  ND2 ASN A 115      18.548   6.749  -1.516  1.00 41.73           N  
+ATOM   1429  CB  ASN A 115      19.631   8.904  -1.831  1.00 34.33           C  
+ATOM   1430  CG  ASN A 115      18.389   8.067  -1.518  1.00 38.79           C  
+ATOM   1431  OD1 ASN A 115      17.297   8.601  -1.330  1.00 38.92           O  
+ATOM   1432  H   ASN A 115      19.205   9.372   1.076  1.00  0.00           H  
+ATOM   1433  HA  ASN A 115      20.778  10.575  -1.093  1.00  0.00           H  
+ATOM   1434  HB2 ASN A 115      20.506   8.254  -1.867  1.00  0.00           H  
+ATOM   1435  HB3 ASN A 115      19.537   9.331  -2.830  1.00  0.00           H  
+ATOM   1436 HD21 ASN A 115      17.763   6.146  -1.316  1.00  0.00           H  
+ATOM   1437 HD22 ASN A 115      19.454   6.349  -1.715  1.00  0.00           H  
+ATOM   1438  N   SER A 116      17.988  11.129  -1.892  1.00 36.06           N  
+ATOM   1439  CA  SER A 116      16.861  12.045  -1.972  1.00 35.22           C  
+ATOM   1440  C   SER A 116      15.662  11.525  -1.186  1.00 34.70           C  
+ATOM   1441  O   SER A 116      15.048  12.256  -0.413  1.00 36.91           O  
+ATOM   1442  CB  SER A 116      16.473  12.249  -3.439  1.00 34.81           C  
+ATOM   1443  OG  SER A 116      15.763  13.457  -3.633  1.00 42.44           O  
+ATOM   1444  H   SER A 116      18.223  10.577  -2.705  1.00  0.00           H  
+ATOM   1445  HA  SER A 116      17.162  13.006  -1.554  1.00  0.00           H  
+ATOM   1446  HB3 SER A 116      15.861  11.411  -3.772  1.00  0.00           H  
+ATOM   1447  HB2 SER A 116      17.372  12.254  -4.055  1.00  0.00           H  
+ATOM   1448  HG  SER A 116      15.537  13.551  -4.561  1.00  0.00           H  
+ATOM   1449  N   ARG A 117      15.359  10.247  -1.368  1.00 32.06           N  
+ATOM   1450  CA  ARG A 117      14.216   9.625  -0.730  1.00 31.32           C  
+ATOM   1451  C   ARG A 117      14.428   9.071   0.670  1.00 27.97           C  
+ATOM   1452  O   ARG A 117      13.477   8.635   1.319  1.00 31.85           O  
+ATOM   1453  NH2 ARG A 117      15.488   9.171  -6.668  1.00 73.23           N1+
+ATOM   1454  CB  ARG A 117      13.658   8.563  -1.669  1.00 37.59           C  
+ATOM   1455  CG  ARG A 117      13.224   9.167  -2.995  1.00 44.76           C  
+ATOM   1456  CD  ARG A 117      13.093   8.132  -4.085  1.00 56.12           C  
+ATOM   1457  NE  ARG A 117      13.710   8.589  -5.328  1.00 64.57           N  
+ATOM   1458  CZ  ARG A 117      15.023   8.708  -5.514  1.00 70.27           C  
+ATOM   1459  NH1 ARG A 117      15.875   8.400  -4.541  1.00 69.58           N  
+ATOM   1460  H   ARG A 117      15.933   9.672  -1.968  1.00  0.00           H  
+ATOM   1461  HA  ARG A 117      13.451  10.397  -0.645  1.00  0.00           H  
+ATOM   1462  HB2 ARG A 117      12.806   8.073  -1.197  1.00  0.00           H  
+ATOM   1463  HB3 ARG A 117      14.418   7.802  -1.848  1.00  0.00           H  
+ATOM   1464  HG3 ARG A 117      13.944   9.926  -3.301  1.00  0.00           H  
+ATOM   1465  HG2 ARG A 117      12.271   9.679  -2.865  1.00  0.00           H  
+ATOM   1466  HD3 ARG A 117      12.038   7.921  -4.260  1.00  0.00           H  
+ATOM   1467  HD2 ARG A 117      13.568   7.205  -3.764  1.00  0.00           H  
+ATOM   1468  HE  ARG A 117      13.071   8.822  -6.075  1.00  0.00           H  
+ATOM   1469 HH11 ARG A 117      16.869   8.494  -4.692  1.00  0.00           H  
+ATOM   1470 HH12 ARG A 117      15.528   8.072  -3.651  1.00  0.00           H  
+ATOM   1471 HH21 ARG A 117      16.484   9.262  -6.811  1.00  0.00           H  
+ATOM   1472 HH22 ARG A 117      14.846   9.432  -7.403  1.00  0.00           H  
+ATOM   1473  N   VAL A 118      15.669   9.048   1.128  1.00 22.77           N  
+ATOM   1474  CA  VAL A 118      15.969   8.561   2.466  1.00 19.17           C  
+ATOM   1475  C   VAL A 118      16.924   9.570   3.089  1.00 19.19           C  
+ATOM   1476  O   VAL A 118      18.104   9.603   2.749  1.00 19.58           O  
+ATOM   1477  CG2 VAL A 118      15.750   6.181   1.657  1.00 17.07           C  
+ATOM   1478  CB  VAL A 118      16.629   7.152   2.431  1.00 18.51           C  
+ATOM   1479  CG1 VAL A 118      16.876   6.628   3.845  1.00 11.92           C  
+ATOM   1480  H   VAL A 118      16.428   9.372   0.546  1.00  0.00           H  
+ATOM   1481  HA  VAL A 118      15.051   8.519   3.052  1.00  0.00           H  
+ATOM   1482  HB  VAL A 118      17.588   7.232   1.920  1.00  0.00           H  
+ATOM   1483 HG11 VAL A 118      17.338   5.642   3.792  1.00  0.00           H  
+ATOM   1484 HG12 VAL A 118      17.539   7.311   4.376  1.00  0.00           H  
+ATOM   1485 HG13 VAL A 118      15.928   6.556   4.377  1.00  0.00           H  
+ATOM   1486 HG21 VAL A 118      16.222   5.198   1.639  1.00  0.00           H  
+ATOM   1487 HG22 VAL A 118      14.776   6.107   2.141  1.00  0.00           H  
+ATOM   1488 HG23 VAL A 118      15.622   6.541   0.636  1.00  0.00           H  
+ATOM   1489  N   ALA A 119      16.409  10.421   3.970  1.00 18.62           N  
+ATOM   1490  CA  ALA A 119      17.243  11.430   4.617  1.00 16.48           C  
+ATOM   1491  C   ALA A 119      16.902  11.511   6.090  1.00 15.72           C  
+ATOM   1492  O   ALA A 119      15.827  11.082   6.507  1.00 14.79           O  
+ATOM   1493  CB  ALA A 119      17.040  12.781   3.964  1.00 13.31           C  
+ATOM   1494  H   ALA A 119      15.427  10.376   4.201  1.00  0.00           H  
+ATOM   1495  HA  ALA A 119      18.289  11.142   4.513  1.00  0.00           H  
+ATOM   1496  HB1 ALA A 119      17.669  13.522   4.458  1.00  0.00           H  
+ATOM   1497  HB2 ALA A 119      17.311  12.720   2.910  1.00  0.00           H  
+ATOM   1498  HB3 ALA A 119      15.994  13.075   4.054  1.00  0.00           H  
+ATOM   1499  N   SER A 120      17.829  12.046   6.874  1.00 17.75           N  
+ATOM   1500  CA  SER A 120      17.629  12.193   8.308  1.00 19.58           C  
+ATOM   1501  C   SER A 120      16.942  13.513   8.627  1.00 19.95           C  
+ATOM   1502  O   SER A 120      16.857  14.401   7.772  1.00 22.77           O  
+ATOM   1503  CB  SER A 120      18.971  12.131   9.027  1.00 17.82           C  
+ATOM   1504  OG  SER A 120      19.886  13.032   8.434  1.00 23.11           O  
+ATOM   1505  H   SER A 120      18.702  12.364   6.479  1.00  0.00           H  
+ATOM   1506  HA  SER A 120      17.002  11.375   8.662  1.00  0.00           H  
+ATOM   1507  HB2 SER A 120      19.369  11.118   8.967  1.00  0.00           H  
+ATOM   1508  HB3 SER A 120      18.833  12.392  10.076  1.00  0.00           H  
+ATOM   1509  HG  SER A 120      20.727  12.984   8.895  1.00  0.00           H  
+ATOM   1510  N   ILE A 121      16.431  13.624   9.849  1.00 18.85           N  
+ATOM   1511  CA  ILE A 121      15.757  14.833  10.315  1.00 14.14           C  
+ATOM   1512  C   ILE A 121      16.576  15.388  11.487  1.00 15.19           C  
+ATOM   1513  O   ILE A 121      17.234  14.635  12.197  1.00 17.01           O  
+ATOM   1514  CB  ILE A 121      14.277  14.531  10.727  1.00 12.78           C  
+ATOM   1515  CG1 ILE A 121      13.541  15.820  11.095  1.00  7.15           C  
+ATOM   1516  CG2 ILE A 121      14.210  13.488  11.839  1.00  9.60           C  
+ATOM   1517  CD1 ILE A 121      13.285  16.726   9.907  1.00  7.56           C  
+ATOM   1518  H   ILE A 121      16.501  12.853  10.497  1.00  0.00           H  
+ATOM   1519  HA  ILE A 121      15.755  15.567   9.509  1.00  0.00           H  
+ATOM   1520  HB  ILE A 121      13.777  14.109   9.855  1.00  0.00           H  
+ATOM   1521 HG12 ILE A 121      14.115  16.362  11.847  1.00  0.00           H  
+ATOM   1522 HG13 ILE A 121      12.593  15.572  11.572  1.00  0.00           H  
+ATOM   1523 HG21 ILE A 121      13.168  13.302  12.101  1.00  0.00           H  
+ATOM   1524 HG22 ILE A 121      14.669  12.561  11.496  1.00  0.00           H  
+ATOM   1525 HG23 ILE A 121      14.744  13.855  12.715  1.00  0.00           H  
+ATOM   1526 HD11 ILE A 121      12.760  17.622  10.239  1.00  0.00           H  
+ATOM   1527 HD12 ILE A 121      14.235  17.009   9.454  1.00  0.00           H  
+ATOM   1528 HD13 ILE A 121      12.676  16.199   9.172  1.00  0.00           H  
+ATOM   1529  N   SER A 122      16.562  16.703  11.665  1.00 18.34           N  
+ATOM   1530  CA  SER A 122      17.325  17.342  12.726  1.00 18.66           C  
+ATOM   1531  C   SER A 122      16.666  17.324  14.100  1.00 15.77           C  
+ATOM   1532  O   SER A 122      15.442  17.287  14.218  1.00 14.31           O  
+ATOM   1533  CB  SER A 122      17.630  18.789  12.334  1.00 23.40           C  
+ATOM   1534  OG  SER A 122      18.419  18.844  11.154  1.00 36.00           O  
+ATOM   1535  H   SER A 122      16.011  17.289  11.055  1.00  0.00           H  
+ATOM   1536  HA  SER A 122      18.276  16.816  12.810  1.00  0.00           H  
+ATOM   1537  HB3 SER A 122      18.161  19.281  13.149  1.00  0.00           H  
+ATOM   1538  HB2 SER A 122      16.695  19.325  12.171  1.00  0.00           H  
+ATOM   1539  HG  SER A 122      18.596  19.760  10.929  1.00  0.00           H  
+ATOM   1540  N   LEU A 123      17.492  17.342  15.138  1.00 14.72           N  
+ATOM   1541  CA  LEU A 123      16.996  17.376  16.503  1.00 15.49           C  
+ATOM   1542  C   LEU A 123      16.791  18.847  16.852  1.00 18.17           C  
+ATOM   1543  O   LEU A 123      17.423  19.728  16.264  1.00 21.51           O  
+ATOM   1544  CB  LEU A 123      18.005  16.738  17.457  1.00 14.30           C  
+ATOM   1545  CG  LEU A 123      18.192  15.223  17.358  1.00 13.74           C  
+ATOM   1546  CD1 LEU A 123      19.239  14.765  18.353  1.00  9.42           C  
+ATOM   1547  CD2 LEU A 123      16.873  14.527  17.621  1.00  8.14           C  
+ATOM   1548  H   LEU A 123      18.491  17.332  14.989  1.00  0.00           H  
+ATOM   1549  HA  LEU A 123      16.045  16.846  16.563  1.00  0.00           H  
+ATOM   1550  HB3 LEU A 123      17.745  17.001  18.482  1.00  0.00           H  
+ATOM   1551  HB2 LEU A 123      18.972  17.227  17.336  1.00  0.00           H  
+ATOM   1552  HG  LEU A 123      18.528  14.974  16.352  1.00  0.00           H  
+ATOM   1553 HD11 LEU A 123      19.366  13.685  18.276  1.00  0.00           H  
+ATOM   1554 HD12 LEU A 123      20.187  15.258  18.137  1.00  0.00           H  
+ATOM   1555 HD13 LEU A 123      18.918  15.022  19.363  1.00  0.00           H  
+ATOM   1556 HD21 LEU A 123      17.010  13.448  17.550  1.00  0.00           H  
+ATOM   1557 HD22 LEU A 123      16.520  14.782  18.620  1.00  0.00           H  
+ATOM   1558 HD23 LEU A 123      16.138  14.849  16.883  1.00  0.00           H  
+ATOM   1559  N   PRO A 124      15.871  19.143  17.779  1.00 20.47           N  
+ATOM   1560  CA  PRO A 124      15.631  20.537  18.154  1.00 19.63           C  
+ATOM   1561  C   PRO A 124      16.712  21.118  19.054  1.00 21.41           C  
+ATOM   1562  O   PRO A 124      17.320  20.406  19.844  1.00 23.41           O  
+ATOM   1563  CB  PRO A 124      14.307  20.449  18.900  1.00 18.33           C  
+ATOM   1564  CG  PRO A 124      14.418  19.133  19.593  1.00 17.41           C  
+ATOM   1565  CD  PRO A 124      14.943  18.244  18.490  1.00 21.07           C  
+ATOM   1566  HA  PRO A 124      15.517  21.151  17.261  1.00  0.00           H  
+ATOM   1567  HB3 PRO A 124      13.491  20.407  18.179  1.00  0.00           H  
+ATOM   1568  HB2 PRO A 124      14.261  21.244  19.644  1.00  0.00           H  
+ATOM   1569  HG3 PRO A 124      13.423  18.795  19.882  1.00  0.00           H  
+ATOM   1570  HG2 PRO A 124      15.167  19.205  20.382  1.00  0.00           H  
+ATOM   1571  HD2 PRO A 124      15.507  17.421  18.930  1.00  0.00           H  
+ATOM   1572  HD3 PRO A 124      14.123  17.976  17.824  1.00  0.00           H  
+ATOM   1573  N   THR A 125      16.988  22.405  18.897  1.00 24.10           N  
+ATOM   1574  CA  THR A 125      17.962  23.072  19.754  1.00 28.31           C  
+ATOM   1575  C   THR A 125      17.179  23.899  20.772  1.00 27.96           C  
+ATOM   1576  O   THR A 125      17.755  24.631  21.574  1.00 32.24           O  
+ATOM   1577  CB  THR A 125      18.898  24.002  18.953  1.00 29.10           C  
+ATOM   1578  OG1 THR A 125      18.120  24.847  18.096  1.00 33.32           O  
+ATOM   1579  CG2 THR A 125      19.869  23.187  18.120  1.00 29.49           C  
+ATOM   1580  H   THR A 125      16.522  22.937  18.176  1.00  0.00           H  
+ATOM   1581  HA  THR A 125      18.557  22.323  20.277  1.00  0.00           H  
+ATOM   1582  HB  THR A 125      19.462  24.624  19.649  1.00  0.00           H  
+ATOM   1583  HG1 THR A 125      18.704  25.424  17.599  1.00  0.00           H  
+ATOM   1584 HG21 THR A 125      20.522  23.858  17.562  1.00  0.00           H  
+ATOM   1585 HG22 THR A 125      20.471  22.557  18.775  1.00  0.00           H  
+ATOM   1586 HG23 THR A 125      19.313  22.559  17.424  1.00  0.00           H  
+ATOM   1587  N   SER A 127      15.856  23.780  20.716  1.00 23.83           N  
+ATOM   1588  CA  SER A 127      14.961  24.499  21.604  1.00 21.89           C  
+ATOM   1589  C   SER A 127      13.573  23.908  21.453  1.00 19.15           C  
+ATOM   1590  O   SER A 127      13.244  23.357  20.413  1.00 19.26           O  
+ATOM   1591  CB  SER A 127      14.925  25.974  21.216  1.00 29.34           C  
+ATOM   1592  OG  SER A 127      14.857  26.124  19.807  1.00 37.85           O  
+ATOM   1593  H   SER A 127      15.432  23.168  20.033  1.00  0.00           H  
+ATOM   1594  HA  SER A 127      15.299  24.395  22.635  1.00  0.00           H  
+ATOM   1595  HB2 SER A 127      15.820  26.470  21.591  1.00  0.00           H  
+ATOM   1596  HB3 SER A 127      14.057  26.449  21.674  1.00  0.00           H  
+ATOM   1597  HG  SER A 127      14.835  27.058  19.585  1.00  0.00           H  
+ATOM   1598  N   CYS A 128      12.759  24.032  22.491  1.00 17.66           N  
+ATOM   1599  CA  CYS A 128      11.403  23.510  22.458  1.00 18.95           C  
+ATOM   1600  C   CYS A 128      10.484  24.409  21.654  1.00 20.04           C  
+ATOM   1601  O   CYS A 128      10.670  25.624  21.622  1.00 24.31           O  
+ATOM   1602  CB  CYS A 128      10.865  23.379  23.874  1.00 12.62           C  
+ATOM   1603  SG  CYS A 128      11.961  22.405  24.934  1.00 14.00           S  
+ATOM   1604  H   CYS A 128      13.077  24.498  23.329  1.00  0.00           H  
+ATOM   1605  HA  CYS A 128      11.419  22.523  21.997  1.00  0.00           H  
+ATOM   1606  HB2 CYS A 128       9.880  22.913  23.846  1.00  0.00           H  
+ATOM   1607  HB3 CYS A 128      10.732  24.372  24.305  1.00  0.00           H  
+ATOM   1608  N   ALA A 129       9.496  23.808  21.002  1.00 19.26           N  
+ATOM   1609  CA  ALA A 129       8.538  24.555  20.210  1.00 20.23           C  
+ATOM   1610  C   ALA A 129       7.446  25.108  21.116  1.00 22.93           C  
+ATOM   1611  O   ALA A 129       7.055  24.461  22.088  1.00 26.81           O  
+ATOM   1612  CB  ALA A 129       7.935  23.663  19.152  1.00 22.00           C  
+ATOM   1613  H   ALA A 129       9.397  22.804  21.050  1.00  0.00           H  
+ATOM   1614  HA  ALA A 129       9.050  25.385  19.724  1.00  0.00           H  
+ATOM   1615  HB1 ALA A 129       7.217  24.232  18.562  1.00  0.00           H  
+ATOM   1616  HB2 ALA A 129       8.724  23.288  18.500  1.00  0.00           H  
+ATOM   1617  HB3 ALA A 129       7.429  22.824  19.629  1.00  0.00           H  
+ATOM   1618  N   SER A 130       6.940  26.289  20.776  1.00 23.77           N  
+ATOM   1619  CA  SER A 130       5.893  26.935  21.553  1.00 24.40           C  
+ATOM   1620  C   SER A 130       4.497  26.585  21.044  1.00 22.54           C  
+ATOM   1621  O   SER A 130       4.334  26.128  19.907  1.00 22.00           O  
+ATOM   1622  CB  SER A 130       6.097  28.459  21.559  1.00 27.10           C  
+ATOM   1623  OG  SER A 130       6.820  28.904  20.420  1.00 33.16           O  
+ATOM   1624  H   SER A 130       7.282  26.767  19.955  1.00  0.00           H  
+ATOM   1625  HA  SER A 130       5.973  26.582  22.581  1.00  0.00           H  
+ATOM   1626  HB2 SER A 130       6.631  28.750  22.464  1.00  0.00           H  
+ATOM   1627  HB3 SER A 130       5.127  28.955  21.589  1.00  0.00           H  
+ATOM   1628  HG  SER A 130       6.926  29.857  20.460  1.00  0.00           H  
+ATOM   1629  N   ALA A 132       3.498  26.774  21.901  1.00 19.69           N  
+ATOM   1630  CA  ALA A 132       2.115  26.501  21.543  1.00 17.78           C  
+ATOM   1631  C   ALA A 132       1.770  27.300  20.297  1.00 17.58           C  
+ATOM   1632  O   ALA A 132       2.160  28.459  20.174  1.00 21.57           O  
+ATOM   1633  CB  ALA A 132       1.197  26.893  22.680  1.00 14.76           C  
+ATOM   1634  H   ALA A 132       3.689  27.117  22.832  1.00  0.00           H  
+ATOM   1635  HA  ALA A 132       1.999  25.437  21.334  1.00  0.00           H  
+ATOM   1636  HB1 ALA A 132       0.164  26.685  22.402  1.00  0.00           H  
+ATOM   1637  HB2 ALA A 132       1.456  26.320  23.571  1.00  0.00           H  
+ATOM   1638  HB3 ALA A 132       1.309  27.957  22.888  1.00  0.00           H  
+ATOM   1639  N   GLY A 133       1.052  26.678  19.372  1.00 14.73           N  
+ATOM   1640  CA  GLY A 133       0.682  27.356  18.149  1.00 13.37           C  
+ATOM   1641  C   GLY A 133       1.480  26.906  16.945  1.00 14.38           C  
+ATOM   1642  O   GLY A 133       0.976  26.958  15.827  1.00 18.53           O  
+ATOM   1643  H   GLY A 133       0.759  25.723  19.518  1.00  0.00           H  
+ATOM   1644  HA2 GLY A 133       0.802  28.431  18.281  1.00  0.00           H  
+ATOM   1645  HA3 GLY A 133      -0.380  27.202  17.957  1.00  0.00           H  
+ATOM   1646  N   THR A 134       2.717  26.466  17.158  1.00 16.57           N  
+ATOM   1647  CA  THR A 134       3.570  26.005  16.064  1.00 16.90           C  
+ATOM   1648  C   THR A 134       2.908  24.865  15.308  1.00 18.54           C  
+ATOM   1649  O   THR A 134       2.396  23.928  15.915  1.00 18.71           O  
+ATOM   1650  CB  THR A 134       4.924  25.515  16.581  1.00 16.77           C  
+ATOM   1651  OG1 THR A 134       5.523  26.536  17.387  1.00 22.42           O  
+ATOM   1652  CG2 THR A 134       5.847  25.211  15.418  1.00 15.83           C  
+ATOM   1653  H   THR A 134       3.091  26.444  18.096  1.00  0.00           H  
+ATOM   1654  HA  THR A 134       3.736  26.833  15.375  1.00  0.00           H  
+ATOM   1655  HB  THR A 134       4.782  24.615  17.179  1.00  0.00           H  
+ATOM   1656  HG1 THR A 134       6.373  26.230  17.712  1.00  0.00           H  
+ATOM   1657 HG21 THR A 134       6.808  24.863  15.797  1.00  0.00           H  
+ATOM   1658 HG22 THR A 134       5.402  24.437  14.793  1.00  0.00           H  
+ATOM   1659 HG23 THR A 134       5.996  26.114  14.826  1.00  0.00           H  
+ATOM   1660  N   GLN A 135       2.901  24.965  13.984  1.00 22.05           N  
+ATOM   1661  CA  GLN A 135       2.288  23.953  13.130  1.00 22.69           C  
+ATOM   1662  C   GLN A 135       3.330  22.878  12.850  1.00 22.79           C  
+ATOM   1663  O   GLN A 135       4.449  23.197  12.432  1.00 24.46           O  
+ATOM   1664  CB  GLN A 135       1.840  24.587  11.810  1.00 26.82           C  
+ATOM   1665  CG  GLN A 135       0.653  23.911  11.134  1.00 30.42           C  
+ATOM   1666  CD  GLN A 135      -0.684  24.312  11.735  1.00 34.25           C  
+ATOM   1667  OE1 GLN A 135      -1.720  23.734  11.400  1.00 38.48           O  
+ATOM   1668  NE2 GLN A 135      -0.673  25.308  12.619  1.00 32.34           N  
+ATOM   1669  H   GLN A 135       3.330  25.762  13.535  1.00  0.00           H  
+ATOM   1670  HA  GLN A 135       1.430  23.512  13.638  1.00  0.00           H  
+ATOM   1671  HB3 GLN A 135       2.682  24.612  11.118  1.00  0.00           H  
+ATOM   1672  HB2 GLN A 135       1.609  25.639  11.976  1.00  0.00           H  
+ATOM   1673  HG2 GLN A 135       0.768  22.829  11.197  1.00  0.00           H  
+ATOM   1674  HG3 GLN A 135       0.658  24.150  10.070  1.00  0.00           H  
+ATOM   1675 HE21 GLN A 135      -1.535  25.612  13.047  1.00  0.00           H  
+ATOM   1676 HE22 GLN A 135       0.198  25.759  12.861  1.00  0.00           H  
+ATOM   1677  N   CYS A 136       2.958  21.618  13.060  1.00 18.96           N  
+ATOM   1678  CA  CYS A 136       3.858  20.496  12.847  1.00 16.35           C  
+ATOM   1679  C   CYS A 136       3.237  19.488  11.890  1.00 17.02           C  
+ATOM   1680  O   CYS A 136       2.021  19.474  11.710  1.00 20.11           O  
+ATOM   1681  CB  CYS A 136       4.142  19.808  14.183  1.00 15.88           C  
+ATOM   1682  SG  CYS A 136       4.669  20.925  15.521  1.00 15.48           S  
+ATOM   1683  H   CYS A 136       2.021  21.414  13.379  1.00  0.00           H  
+ATOM   1684  HA  CYS A 136       4.794  20.862  12.425  1.00  0.00           H  
+ATOM   1685  HB2 CYS A 136       4.898  19.037  14.038  1.00  0.00           H  
+ATOM   1686  HB3 CYS A 136       3.257  19.257  14.501  1.00  0.00           H  
+ATOM   1687  N   LEU A 137       4.077  18.663  11.267  1.00 17.39           N  
+ATOM   1688  CA  LEU A 137       3.628  17.624  10.344  1.00 13.29           C  
+ATOM   1689  C   LEU A 137       3.819  16.270  11.025  1.00 14.14           C  
+ATOM   1690  O   LEU A 137       4.934  15.916  11.423  1.00 13.27           O  
+ATOM   1691  CB  LEU A 137       4.441  17.662   9.046  1.00  8.61           C  
+ATOM   1692  CG  LEU A 137       4.114  16.565   8.025  1.00 10.95           C  
+ATOM   1693  CD1 LEU A 137       2.773  16.833   7.378  1.00  9.63           C  
+ATOM   1694  CD2 LEU A 137       5.200  16.499   6.962  1.00 11.73           C  
+ATOM   1695  H   LEU A 137       5.072  18.741  11.425  1.00  0.00           H  
+ATOM   1696  HA  LEU A 137       2.572  17.771  10.116  1.00  0.00           H  
+ATOM   1697  HB3 LEU A 137       5.504  17.625   9.286  1.00  0.00           H  
+ATOM   1698  HB2 LEU A 137       4.323  18.638   8.576  1.00  0.00           H  
+ATOM   1699  HG  LEU A 137       4.069  15.606   8.542  1.00  0.00           H  
+ATOM   1700 HD11 LEU A 137       2.554  16.047   6.656  1.00  0.00           H  
+ATOM   1701 HD12 LEU A 137       1.997  16.850   8.143  1.00  0.00           H  
+ATOM   1702 HD13 LEU A 137       2.801  17.796   6.868  1.00  0.00           H  
+ATOM   1703 HD21 LEU A 137       4.958  15.717   6.242  1.00  0.00           H  
+ATOM   1704 HD22 LEU A 137       5.265  17.458   6.448  1.00  0.00           H  
+ATOM   1705 HD23 LEU A 137       6.157  16.275   7.433  1.00  0.00           H  
+ATOM   1706  N   ILE A 138       2.722  15.544  11.205  1.00 12.04           N  
+ATOM   1707  CA  ILE A 138       2.735  14.228  11.836  1.00 11.50           C  
+ATOM   1708  C   ILE A 138       2.436  13.200  10.744  1.00 10.12           C  
+ATOM   1709  O   ILE A 138       1.554  13.418   9.919  1.00  8.56           O  
+ATOM   1710  CB  ILE A 138       1.645  14.140  12.939  1.00 14.55           C  
+ATOM   1711  CG1 ILE A 138       1.730  15.360  13.864  1.00 12.95           C  
+ATOM   1712  CG2 ILE A 138       1.830  12.877  13.767  1.00 12.56           C  
+ATOM   1713  CD1 ILE A 138       0.588  15.475  14.841  1.00 16.17           C  
+ATOM   1714  H   ILE A 138       1.827  15.898  10.900  1.00  0.00           H  
+ATOM   1715  HA  ILE A 138       3.716  14.034  12.269  1.00  0.00           H  
+ATOM   1716  HB  ILE A 138       0.662  14.117  12.468  1.00  0.00           H  
+ATOM   1717 HG13 ILE A 138       1.783  16.267  13.262  1.00  0.00           H  
+ATOM   1718 HG12 ILE A 138       2.672  15.333  14.411  1.00  0.00           H  
+ATOM   1719 HG21 ILE A 138       1.059  12.830  14.536  1.00  0.00           H  
+ATOM   1720 HG22 ILE A 138       1.752  12.003  13.120  1.00  0.00           H  
+ATOM   1721 HG23 ILE A 138       2.812  12.892  14.239  1.00  0.00           H  
+ATOM   1722 HD11 ILE A 138       0.724  16.364  15.457  1.00  0.00           H  
+ATOM   1723 HD12 ILE A 138      -0.352  15.553  14.295  1.00  0.00           H  
+ATOM   1724 HD13 ILE A 138       0.564  14.591  15.479  1.00  0.00           H  
+ATOM   1725  N   SER A 139       3.159  12.086  10.732  1.00  8.93           N  
+ATOM   1726  CA  SER A 139       2.943  11.064   9.709  1.00  9.49           C  
+ATOM   1727  C   SER A 139       3.008   9.628  10.235  1.00  9.90           C  
+ATOM   1728  O   SER A 139       3.561   9.384  11.308  1.00 13.41           O  
+ATOM   1729  CB  SER A 139       3.960  11.247   8.583  1.00  8.26           C  
+ATOM   1730  OG  SER A 139       5.247  11.546   9.107  1.00  8.83           O  
+ATOM   1731  H   SER A 139       3.868  11.937  11.435  1.00  0.00           H  
+ATOM   1732  HA  SER A 139       1.950  11.219   9.288  1.00  0.00           H  
+ATOM   1733  HB2 SER A 139       3.637  12.058   7.930  1.00  0.00           H  
+ATOM   1734  HB3 SER A 139       4.013  10.334   7.990  1.00  0.00           H  
+ATOM   1735  HG  SER A 139       5.869  11.657   8.384  1.00  0.00           H  
+ATOM   1736  N   GLY A 140       2.438   8.692   9.474  1.00  7.79           N  
+ATOM   1737  CA  GLY A 140       2.450   7.291   9.864  1.00  6.93           C  
+ATOM   1738  C   GLY A 140       1.494   6.407   9.072  1.00 11.96           C  
+ATOM   1739  O   GLY A 140       0.721   6.896   8.246  1.00 15.06           O  
+ATOM   1740  H   GLY A 140       1.987   8.951   8.608  1.00  0.00           H  
+ATOM   1741  HA3 GLY A 140       2.220   7.210  10.926  1.00  0.00           H  
+ATOM   1742  HA2 GLY A 140       3.463   6.900   9.773  1.00  0.00           H  
+ATOM   1743  N   TRP A 141       1.537   5.103   9.341  1.00 12.14           N  
+ATOM   1744  CA  TRP A 141       0.688   4.112   8.679  1.00 10.26           C  
+ATOM   1745  C   TRP A 141      -0.297   3.492   9.660  1.00 11.42           C  
+ATOM   1746  O   TRP A 141      -0.692   2.337   9.514  1.00 14.59           O  
+ATOM   1747  CE2 TRP A 141       4.245   4.077   5.790  1.00 10.97           C  
+ATOM   1748  CE3 TRP A 141       4.666   3.965   8.172  1.00  7.26           C  
+ATOM   1749  CZ2 TRP A 141       5.552   4.492   5.529  1.00  9.10           C  
+ATOM   1750  CZ3 TRP A 141       5.962   4.373   7.914  1.00  7.83           C  
+ATOM   1751  CH2 TRP A 141       6.396   4.629   6.601  1.00  6.95           C  
+ATOM   1752  CB  TRP A 141       1.537   2.988   8.091  1.00  6.13           C  
+ATOM   1753  CG  TRP A 141       2.415   3.416   6.988  1.00  8.46           C  
+ATOM   1754  CD1 TRP A 141       2.102   3.463   5.663  1.00  9.32           C  
+ATOM   1755  CD2 TRP A 141       3.782   3.810   7.096  1.00 10.29           C  
+ATOM   1756  NE1 TRP A 141       3.196   3.854   4.935  1.00 10.53           N  
+ATOM   1757  H   TRP A 141       2.181   4.752  10.035  1.00  0.00           H  
+ATOM   1758  HA  TRP A 141       0.133   4.597   7.876  1.00  0.00           H  
+ATOM   1759  HB3 TRP A 141       0.885   2.186   7.744  1.00  0.00           H  
+ATOM   1760  HB2 TRP A 141       2.141   2.540   8.880  1.00  0.00           H  
+ATOM   1761  HD1 TRP A 141       1.105   3.209   5.334  1.00  0.00           H  
+ATOM   1762  HE1 TRP A 141       3.132   3.934   3.930  1.00  0.00           H  
+ATOM   1763  HE3 TRP A 141       4.331   3.767   9.179  1.00  0.00           H  
+ATOM   1764  HZ2 TRP A 141       5.863   4.691   4.514  1.00  0.00           H  
+ATOM   1765  HZ3 TRP A 141       6.660   4.500   8.728  1.00  0.00           H  
+ATOM   1766  HH2 TRP A 141       7.419   4.940   6.447  1.00  0.00           H  
+ATOM   1767  N   GLY A 142      -0.690   4.255  10.664  1.00 10.14           N  
+ATOM   1768  CA  GLY A 142      -1.609   3.727  11.645  1.00 13.38           C  
+ATOM   1769  C   GLY A 142      -3.058   3.830  11.235  1.00 18.22           C  
+ATOM   1770  O   GLY A 142      -3.380   4.355  10.164  1.00 20.14           O  
+ATOM   1771  H   GLY A 142      -0.348   5.202  10.743  1.00  0.00           H  
+ATOM   1772  HA3 GLY A 142      -1.464   4.246  12.593  1.00  0.00           H  
+ATOM   1773  HA2 GLY A 142      -1.363   2.684  11.846  1.00  0.00           H  
+ATOM   1774  N   ASN A 143      -3.923   3.366  12.129  1.00 14.98           N  
+ATOM   1775  CA  ASN A 143      -5.362   3.374  11.954  1.00 15.91           C  
+ATOM   1776  C   ASN A 143      -5.842   4.733  11.429  1.00 16.34           C  
+ATOM   1777  O   ASN A 143      -5.327   5.788  11.833  1.00 15.10           O  
+ATOM   1778  CB  ASN A 143      -6.005   3.063  13.310  1.00 21.44           C  
+ATOM   1779  CG  ASN A 143      -7.456   2.654  13.202  1.00 24.42           C  
+ATOM   1780  OD1 ASN A 143      -8.003   2.511  12.106  1.00 27.55           O  
+ATOM   1781  ND2 ASN A 143      -8.081   2.422  14.347  1.00 27.40           N  
+ATOM   1782  H   ASN A 143      -3.590   2.975  12.999  1.00  0.00           H  
+ATOM   1783  HA  ASN A 143      -5.639   2.598  11.241  1.00  0.00           H  
+ATOM   1784  HB3 ASN A 143      -5.922   3.935  13.958  1.00  0.00           H  
+ATOM   1785  HB2 ASN A 143      -5.442   2.272  13.805  1.00  0.00           H  
+ATOM   1786 HD21 ASN A 143      -9.052   2.145  14.345  1.00  0.00           H  
+ATOM   1787 HD22 ASN A 143      -7.586   2.522  15.222  1.00  0.00           H  
+ATOM   1788  N   THR A 144      -6.776   4.701  10.484  1.00 17.60           N  
+ATOM   1789  CA  THR A 144      -7.329   5.913   9.889  1.00 19.81           C  
+ATOM   1790  C   THR A 144      -8.755   6.202  10.361  1.00 23.45           C  
+ATOM   1791  O   THR A 144      -9.321   7.255  10.037  1.00 23.54           O  
+ATOM   1792  CB  THR A 144      -7.326   5.827   8.344  1.00 18.57           C  
+ATOM   1793  OG1 THR A 144      -7.937   4.596   7.929  1.00 25.24           O  
+ATOM   1794  CG2 THR A 144      -5.905   5.891   7.803  1.00 15.39           C  
+ATOM   1795  H   THR A 144      -7.129   3.815  10.152  1.00  0.00           H  
+ATOM   1796  HA  THR A 144      -6.699   6.752  10.183  1.00  0.00           H  
+ATOM   1797  HB  THR A 144      -7.898   6.662   7.940  1.00  0.00           H  
+ATOM   1798  HG1 THR A 144      -7.934   4.544   6.970  1.00  0.00           H  
+ATOM   1799 HG21 THR A 144      -5.927   5.829   6.715  1.00  0.00           H  
+ATOM   1800 HG22 THR A 144      -5.443   6.832   8.104  1.00  0.00           H  
+ATOM   1801 HG23 THR A 144      -5.326   5.059   8.202  1.00  0.00           H  
+ATOM   1802  N   LYS A 145      -9.329   5.279  11.130  1.00 24.95           N  
+ATOM   1803  CA  LYS A 145     -10.690   5.438  11.632  1.00 27.89           C  
+ATOM   1804  C   LYS A 145     -10.797   5.661  13.135  1.00 29.49           C  
+ATOM   1805  O   LYS A 145     -10.074   5.044  13.915  1.00 28.31           O  
+ATOM   1806  CE  LYS A 145     -13.208   2.922   8.015  1.00 48.87           C  
+ATOM   1807  NZ  LYS A 145     -13.940   1.658   7.712  1.00 48.67           N1+
+ATOM   1808  CB  LYS A 145     -11.543   4.235  11.239  1.00 30.58           C  
+ATOM   1809  CG  LYS A 145     -11.902   4.182   9.767  1.00 37.28           C  
+ATOM   1810  CD  LYS A 145     -12.821   3.005   9.485  1.00 46.59           C  
+ATOM   1811  H   LYS A 145      -8.821   4.443  11.380  1.00  0.00           H  
+ATOM   1812  HA  LYS A 145     -11.117   6.313  11.142  1.00  0.00           H  
+ATOM   1813  HB3 LYS A 145     -12.456   4.230  11.834  1.00  0.00           H  
+ATOM   1814  HB2 LYS A 145     -11.024   3.318  11.518  1.00  0.00           H  
+ATOM   1815  HG3 LYS A 145     -10.992   4.082   9.175  1.00  0.00           H  
+ATOM   1816  HG2 LYS A 145     -12.400   5.108   9.481  1.00  0.00           H  
+ATOM   1817  HD3 LYS A 145     -13.722   3.095  10.092  1.00  0.00           H  
+ATOM   1818  HD2 LYS A 145     -12.327   2.080   9.783  1.00  0.00           H  
+ATOM   1819  HE3 LYS A 145     -12.310   2.977   7.400  1.00  0.00           H  
+ATOM   1820  HE2 LYS A 145     -13.835   3.775   7.756  1.00  0.00           H  
+ATOM   1821  HZ1 LYS A 145     -14.181   1.635   6.732  1.00  0.00           H  
+ATOM   1822  HZ2 LYS A 145     -13.352   0.867   7.932  1.00  0.00           H  
+ATOM   1823  HZ3 LYS A 145     -14.783   1.615   8.267  1.00  0.00           H  
+ATOM   1824  N   SER A 146     -11.730   6.533  13.519  1.00 30.80           N  
+ATOM   1825  CA  SER A 146     -11.995   6.872  14.916  1.00 36.77           C  
+ATOM   1826  C   SER A 146     -12.766   5.733  15.572  1.00 40.84           C  
+ATOM   1827  O   SER A 146     -12.462   5.313  16.689  1.00 41.64           O  
+ATOM   1828  CB  SER A 146     -12.856   8.134  14.989  1.00 37.46           C  
+ATOM   1829  OG  SER A 146     -12.561   9.028  13.932  1.00 48.71           O  
+ATOM   1830  H   SER A 146     -12.300   7.000  12.828  1.00  0.00           H  
+ATOM   1831  HA  SER A 146     -11.055   7.034  15.443  1.00  0.00           H  
+ATOM   1832  HB2 SER A 146     -12.688   8.633  15.943  1.00  0.00           H  
+ATOM   1833  HB3 SER A 146     -13.909   7.857  14.947  1.00  0.00           H  
+ATOM   1834  HG  SER A 146     -13.117   9.807  14.007  1.00  0.00           H  
+ATOM   1835  N   SER A 147     -13.794   5.270  14.869  1.00 45.82           N  
+ATOM   1836  CA  SER A 147     -14.645   4.189  15.342  1.00 49.25           C  
+ATOM   1837  C   SER A 147     -14.441   2.980  14.432  1.00 48.45           C  
+ATOM   1838  O   SER A 147     -15.206   2.768  13.491  1.00 51.22           O  
+ATOM   1839  CB  SER A 147     -16.117   4.625  15.294  1.00 52.87           C  
+ATOM   1840  OG  SER A 147     -16.308   5.905  15.880  1.00 57.98           O  
+ATOM   1841  H   SER A 147     -14.011   5.671  13.968  1.00  0.00           H  
+ATOM   1842  HA  SER A 147     -14.373   3.928  16.365  1.00  0.00           H  
+ATOM   1843  HB2 SER A 147     -16.730   3.891  15.818  1.00  0.00           H  
+ATOM   1844  HB3 SER A 147     -16.455   4.646  14.258  1.00  0.00           H  
+ATOM   1845  HG  SER A 147     -17.237   6.144  15.832  1.00  0.00           H  
+ATOM   1846  N   GLY A 148     -13.384   2.220  14.671  1.00 46.24           N  
+ATOM   1847  CA  GLY A 148     -13.146   1.057  13.843  1.00 46.52           C  
+ATOM   1848  C   GLY A 148     -11.680   0.877  13.538  1.00 47.44           C  
+ATOM   1849  O   GLY A 148     -10.841   1.572  14.104  1.00 49.98           O  
+ATOM   1850  H   GLY A 148     -12.754   2.454  15.425  1.00  0.00           H  
+ATOM   1851  HA3 GLY A 148     -13.701   1.156  12.910  1.00  0.00           H  
+ATOM   1852  HA2 GLY A 148     -13.523   0.168  14.349  1.00  0.00           H  
+ATOM   1853  N   THR A 149     -11.381  -0.019  12.603  1.00 47.30           N  
+ATOM   1854  CA  THR A 149     -10.007  -0.312  12.223  1.00 46.52           C  
+ATOM   1855  C   THR A 149      -9.807  -0.323  10.708  1.00 43.89           C  
+ATOM   1856  O   THR A 149     -10.439  -1.099   9.991  1.00 45.76           O  
+ATOM   1857  OG1 THR A 149      -9.420  -1.539  14.249  1.00 51.69           O  
+ATOM   1858  CG2 THR A 149      -8.238  -2.130  12.236  1.00 48.85           C  
+ATOM   1859  CB  THR A 149      -9.559  -1.671  12.827  1.00 48.63           C  
+ATOM   1860  H   THR A 149     -12.119  -0.522  12.131  1.00  0.00           H  
+ATOM   1861  HA  THR A 149      -9.370   0.468  12.640  1.00  0.00           H  
+ATOM   1862  HB  THR A 149     -10.321  -2.421  12.614  1.00  0.00           H  
+ATOM   1863  HG1 THR A 149      -9.143  -2.379  14.623  1.00  0.00           H  
+ATOM   1864 HG21 THR A 149      -7.953  -3.084  12.680  1.00  0.00           H  
+ATOM   1865 HG22 THR A 149      -8.344  -2.249  11.158  1.00  0.00           H  
+ATOM   1866 HG23 THR A 149      -7.468  -1.388  12.446  1.00  0.00           H  
+ATOM   1867  N   SER A 150      -8.947   0.566  10.226  1.00 39.78           N  
+ATOM   1868  CA  SER A 150      -8.638   0.657   8.805  1.00 36.83           C  
+ATOM   1869  C   SER A 150      -7.200   1.134   8.687  1.00 32.28           C  
+ATOM   1870  O   SER A 150      -6.851   2.200   9.189  1.00 33.18           O  
+ATOM   1871  CB  SER A 150      -9.580   1.643   8.107  1.00 38.60           C  
+ATOM   1872  OG  SER A 150      -9.425   1.603   6.697  1.00 39.13           O  
+ATOM   1873  H   SER A 150      -8.482   1.209  10.851  1.00  0.00           H  
+ATOM   1874  HA  SER A 150      -8.735  -0.327   8.347  1.00  0.00           H  
+ATOM   1875  HB3 SER A 150      -9.379   2.653   8.466  1.00  0.00           H  
+ATOM   1876  HB2 SER A 150     -10.612   1.404   8.365  1.00  0.00           H  
+ATOM   1877  HG  SER A 150     -10.027   2.230   6.290  1.00  0.00           H  
+ATOM   1878  N   TYR A 151      -6.356   0.312   8.080  1.00 28.46           N  
+ATOM   1879  CA  TYR A 151      -4.955   0.654   7.912  1.00 26.29           C  
+ATOM   1880  C   TYR A 151      -4.654   0.932   6.456  1.00 24.48           C  
+ATOM   1881  O   TYR A 151      -5.059   0.173   5.575  1.00 24.62           O  
+ATOM   1882  CB  TYR A 151      -4.059  -0.463   8.438  1.00 29.63           C  
+ATOM   1883  CG  TYR A 151      -4.040  -0.553   9.944  1.00 34.35           C  
+ATOM   1884  CD1 TYR A 151      -3.073   0.119  10.685  1.00 36.15           C  
+ATOM   1885  CD2 TYR A 151      -4.991  -1.306  10.631  1.00 36.69           C  
+ATOM   1886  CE1 TYR A 151      -3.051   0.045  12.071  1.00 41.67           C  
+ATOM   1887  CE2 TYR A 151      -4.977  -1.386  12.017  1.00 41.60           C  
+ATOM   1888  CZ  TYR A 151      -4.007  -0.709  12.730  1.00 42.28           C  
+ATOM   1889  OH  TYR A 151      -3.998  -0.779  14.103  1.00 47.53           O  
+ATOM   1890  H   TYR A 151      -6.683  -0.574   7.723  1.00  0.00           H  
+ATOM   1891  HA  TYR A 151      -4.750   1.558   8.485  1.00  0.00           H  
+ATOM   1892  HB3 TYR A 151      -3.043  -0.315   8.071  1.00  0.00           H  
+ATOM   1893  HB2 TYR A 151      -4.387  -1.416   8.023  1.00  0.00           H  
+ATOM   1894  HD1 TYR A 151      -2.322   0.711  10.182  1.00  0.00           H  
+ATOM   1895  HD2 TYR A 151      -5.755  -1.839  10.085  1.00  0.00           H  
+ATOM   1896  HE1 TYR A 151      -2.292   0.574  12.628  1.00  0.00           H  
+ATOM   1897  HE2 TYR A 151      -5.722  -1.975  12.531  1.00  0.00           H  
+ATOM   1898  HH  TYR A 151      -4.720  -1.337  14.400  1.00  0.00           H  
+ATOM   1899  N   PRO A 152      -3.947   2.038   6.182  1.00 22.23           N  
+ATOM   1900  CA  PRO A 152      -3.569   2.466   4.836  1.00 20.28           C  
+ATOM   1901  C   PRO A 152      -2.391   1.692   4.248  1.00 19.60           C  
+ATOM   1902  O   PRO A 152      -1.638   1.036   4.969  1.00 18.15           O  
+ATOM   1903  CG  PRO A 152      -2.541   3.881   6.374  1.00 18.53           C  
+ATOM   1904  CD  PRO A 152      -3.462   3.005   7.184  1.00 18.55           C  
+ATOM   1905  CB  PRO A 152      -3.202   3.926   5.055  1.00 19.50           C  
+ATOM   1906  HA  PRO A 152      -4.429   2.396   4.169  1.00  0.00           H  
+ATOM   1907  HB3 PRO A 152      -4.114   4.517   5.131  1.00  0.00           H  
+ATOM   1908  HB2 PRO A 152      -2.476   4.230   4.301  1.00  0.00           H  
+ATOM   1909  HG3 PRO A 152      -2.527   4.883   6.804  1.00  0.00           H  
+ATOM   1910  HG2 PRO A 152      -1.573   3.390   6.274  1.00  0.00           H  
+ATOM   1911  HD2 PRO A 152      -2.882   2.477   7.941  1.00  0.00           H  
+ATOM   1912  HD3 PRO A 152      -4.301   3.601   7.543  1.00  0.00           H  
+ATOM   1913  N   ASP A 153      -2.266   1.746   2.926  1.00 21.34           N  
+ATOM   1914  CA  ASP A 153      -1.168   1.095   2.228  1.00 22.18           C  
+ATOM   1915  C   ASP A 153      -0.048   2.121   2.157  1.00 21.28           C  
+ATOM   1916  O   ASP A 153       1.121   1.801   2.376  1.00 26.51           O  
+ATOM   1917  OD2 ASP A 153      -3.255  -0.673  -0.160  1.00 35.76           O1-
+ATOM   1918  CB  ASP A 153      -1.569   0.705   0.801  1.00 25.18           C  
+ATOM   1919  CG  ASP A 153      -2.396  -0.567   0.742  1.00 30.66           C  
+ATOM   1920  OD1 ASP A 153      -2.176  -1.471   1.574  1.00 34.53           O  
+ATOM   1921  H   ASP A 153      -2.946   2.250   2.375  1.00  0.00           H  
+ATOM   1922  HA  ASP A 153      -0.839   0.215   2.781  1.00  0.00           H  
+ATOM   1923  HB3 ASP A 153      -0.672   0.582   0.194  1.00  0.00           H  
+ATOM   1924  HB2 ASP A 153      -2.129   1.522   0.346  1.00  0.00           H  
+ATOM   1925  N   VAL A 154      -0.418   3.354   1.832  1.00 17.27           N  
+ATOM   1926  CA  VAL A 154       0.545   4.433   1.713  1.00 18.54           C  
+ATOM   1927  C   VAL A 154       0.558   5.368   2.928  1.00 19.11           C  
+ATOM   1928  O   VAL A 154      -0.374   5.373   3.747  1.00 17.54           O  
+ATOM   1929  CB  VAL A 154       0.353   5.221   0.386  1.00 19.79           C  
+ATOM   1930  CG1 VAL A 154       0.461   4.266  -0.795  1.00 21.66           C  
+ATOM   1931  CG2 VAL A 154      -0.987   5.934   0.354  1.00 16.82           C  
+ATOM   1932  H   VAL A 154      -1.392   3.560   1.660  1.00  0.00           H  
+ATOM   1933  HA  VAL A 154       1.530   3.970   1.663  1.00  0.00           H  
+ATOM   1934  HB  VAL A 154       1.145   5.965   0.305  1.00  0.00           H  
+ATOM   1935 HG11 VAL A 154       0.326   4.820  -1.724  1.00  0.00           H  
+ATOM   1936 HG12 VAL A 154       1.444   3.794  -0.793  1.00  0.00           H  
+ATOM   1937 HG13 VAL A 154      -0.310   3.499  -0.715  1.00  0.00           H  
+ATOM   1938 HG21 VAL A 154      -1.089   6.475  -0.587  1.00  0.00           H  
+ATOM   1939 HG22 VAL A 154      -1.790   5.203   0.441  1.00  0.00           H  
+ATOM   1940 HG23 VAL A 154      -1.045   6.637   1.185  1.00  0.00           H  
+ATOM   1941  N   LEU A 155       1.634   6.139   3.042  1.00 15.82           N  
+ATOM   1942  CA  LEU A 155       1.840   7.065   4.151  1.00 14.83           C  
+ATOM   1943  C   LEU A 155       0.857   8.233   4.225  1.00 16.96           C  
+ATOM   1944  O   LEU A 155       0.668   8.960   3.247  1.00 17.65           O  
+ATOM   1945  CB  LEU A 155       3.280   7.597   4.112  1.00  8.21           C  
+ATOM   1946  CG  LEU A 155       3.795   8.478   5.251  1.00  7.98           C  
+ATOM   1947  CD1 LEU A 155       3.853   7.695   6.545  1.00  8.02           C  
+ATOM   1948  CD2 LEU A 155       5.165   8.993   4.895  1.00  6.00           C  
+ATOM   1949  H   LEU A 155       2.359   6.101   2.340  1.00  0.00           H  
+ATOM   1950  HA  LEU A 155       1.732   6.493   5.073  1.00  0.00           H  
+ATOM   1951  HB3 LEU A 155       3.442   8.112   3.165  1.00  0.00           H  
+ATOM   1952  HB2 LEU A 155       3.964   6.759   3.975  1.00  0.00           H  
+ATOM   1953  HG  LEU A 155       3.120   9.324   5.378  1.00  0.00           H  
+ATOM   1954 HD11 LEU A 155       4.222   8.339   7.344  1.00  0.00           H  
+ATOM   1955 HD12 LEU A 155       2.855   7.337   6.799  1.00  0.00           H  
+ATOM   1956 HD13 LEU A 155       4.524   6.844   6.426  1.00  0.00           H  
+ATOM   1957 HD21 LEU A 155       5.538   9.622   5.703  1.00  0.00           H  
+ATOM   1958 HD22 LEU A 155       5.843   8.152   4.747  1.00  0.00           H  
+ATOM   1959 HD23 LEU A 155       5.107   9.578   3.977  1.00  0.00           H  
+ATOM   1960  N   LYS A 156       0.268   8.428   5.403  1.00 17.30           N  
+ATOM   1961  CA  LYS A 156      -0.678   9.511   5.634  1.00 13.86           C  
+ATOM   1962  C   LYS A 156       0.029  10.605   6.411  1.00 13.90           C  
+ATOM   1963  O   LYS A 156       0.917  10.331   7.225  1.00  9.83           O  
+ATOM   1964  CB  LYS A 156      -1.892   9.019   6.421  1.00 16.90           C  
+ATOM   1965  CG  LYS A 156      -2.708   7.975   5.697  1.00 17.79           C  
+ATOM   1966  CD  LYS A 156      -3.314   8.540   4.427  1.00 23.09           C  
+ATOM   1967  CE  LYS A 156      -3.806   7.423   3.522  1.00 28.38           C  
+ATOM   1968  NZ  LYS A 156      -4.522   7.934   2.321  1.00 35.13           N1+
+ATOM   1969  H   LYS A 156       0.472   7.813   6.178  1.00  0.00           H  
+ATOM   1970  HA  LYS A 156      -1.009   9.909   4.675  1.00  0.00           H  
+ATOM   1971  HB3 LYS A 156      -2.529   9.867   6.670  1.00  0.00           H  
+ATOM   1972  HB2 LYS A 156      -1.563   8.619   7.380  1.00  0.00           H  
+ATOM   1973  HG3 LYS A 156      -3.504   7.618   6.351  1.00  0.00           H  
+ATOM   1974  HG2 LYS A 156      -2.072   7.125   5.449  1.00  0.00           H  
+ATOM   1975  HD3 LYS A 156      -2.566   9.131   3.900  1.00  0.00           H  
+ATOM   1976  HD2 LYS A 156      -4.148   9.194   4.682  1.00  0.00           H  
+ATOM   1977  HE3 LYS A 156      -4.468   6.765   4.085  1.00  0.00           H  
+ATOM   1978  HE2 LYS A 156      -2.960   6.813   3.207  1.00  0.00           H  
+ATOM   1979  HZ1 LYS A 156      -4.828   7.156   1.754  1.00  0.00           H  
+ATOM   1980  HZ2 LYS A 156      -5.325   8.474   2.611  1.00  0.00           H  
+ATOM   1981  HZ3 LYS A 156      -3.900   8.519   1.781  1.00  0.00           H  
+ATOM   1982  N   CYS A 157      -0.379  11.840   6.152  1.00 14.92           N  
+ATOM   1983  CA  CYS A 157       0.182  13.027   6.777  1.00 13.99           C  
+ATOM   1984  C   CYS A 157      -0.918  13.825   7.436  1.00 14.20           C  
+ATOM   1985  O   CYS A 157      -2.077  13.752   7.028  1.00 16.09           O  
+ATOM   1986  CB  CYS A 157       0.841  13.916   5.721  1.00 14.88           C  
+ATOM   1987  SG  CYS A 157       2.534  13.456   5.272  1.00 15.67           S  
+ATOM   1988  H   CYS A 157      -1.122  11.997   5.486  1.00  0.00           H  
+ATOM   1989  HA  CYS A 157       0.921  12.734   7.523  1.00  0.00           H  
+ATOM   1990  HB3 CYS A 157       0.827  14.951   6.062  1.00  0.00           H  
+ATOM   1991  HB2 CYS A 157       0.222  13.930   4.824  1.00  0.00           H  
+ATOM   1992  N   LEU A 158      -0.545  14.607   8.437  1.00 12.89           N  
+ATOM   1993  CA  LEU A 158      -1.490  15.452   9.146  1.00 16.57           C  
+ATOM   1994  C   LEU A 158      -0.766  16.649   9.731  1.00 17.58           C  
+ATOM   1995  O   LEU A 158       0.268  16.507  10.376  1.00 19.36           O  
+ATOM   1996  CB  LEU A 158      -2.180  14.674  10.269  1.00 16.45           C  
+ATOM   1997  CG  LEU A 158      -3.053  15.502  11.220  1.00 17.01           C  
+ATOM   1998  CD1 LEU A 158      -4.294  16.037  10.508  1.00 18.57           C  
+ATOM   1999  CD2 LEU A 158      -3.443  14.654  12.410  1.00 18.15           C  
+ATOM   2000  H   LEU A 158       0.422  14.628   8.728  1.00  0.00           H  
+ATOM   2001  HA  LEU A 158      -2.246  15.804   8.444  1.00  0.00           H  
+ATOM   2002  HB3 LEU A 158      -1.429  14.135  10.847  1.00  0.00           H  
+ATOM   2003  HB2 LEU A 158      -2.779  13.873   9.836  1.00  0.00           H  
+ATOM   2004  HG  LEU A 158      -2.467  16.349  11.577  1.00  0.00           H  
+ATOM   2005 HD11 LEU A 158      -4.892  16.620  11.208  1.00  0.00           H  
+ATOM   2006 HD12 LEU A 158      -3.991  16.671   9.675  1.00  0.00           H  
+ATOM   2007 HD13 LEU A 158      -4.886  15.203  10.132  1.00  0.00           H  
+ATOM   2008 HD21 LEU A 158      -4.064  15.241  13.087  1.00  0.00           H  
+ATOM   2009 HD22 LEU A 158      -4.002  13.783  12.068  1.00  0.00           H  
+ATOM   2010 HD23 LEU A 158      -2.545  14.326  12.933  1.00  0.00           H  
+ATOM   2011  N   LYS A 159      -1.282  17.832   9.456  1.00 17.77           N  
+ATOM   2012  CA  LYS A 159      -0.697  19.044   9.992  1.00 22.26           C  
+ATOM   2013  C   LYS A 159      -1.514  19.377  11.228  1.00 19.94           C  
+ATOM   2014  O   LYS A 159      -2.742  19.334  11.186  1.00 16.02           O  
+ATOM   2015  CG  LYS A 159       0.137  19.862   7.763  1.00 42.38           C  
+ATOM   2016  CD  LYS A 159      -0.066  20.849   6.640  1.00 53.41           C  
+ATOM   2017  CE  LYS A 159       0.906  20.578   5.501  1.00 57.76           C  
+ATOM   2018  NZ  LYS A 159       0.553  21.397   4.310  1.00 64.79           N1+
+ATOM   2019  CB  LYS A 159      -0.757  20.156   8.952  1.00 29.42           C  
+ATOM   2020  H   LYS A 159      -2.097  17.902   8.864  1.00  0.00           H  
+ATOM   2021  HA  LYS A 159       0.339  18.859  10.274  1.00  0.00           H  
+ATOM   2022  HB3 LYS A 159      -0.454  21.098   9.410  1.00  0.00           H  
+ATOM   2023  HB2 LYS A 159      -1.785  20.279   8.611  1.00  0.00           H  
+ATOM   2024  HG3 LYS A 159      -0.063  18.854   7.400  1.00  0.00           H  
+ATOM   2025  HG2 LYS A 159       1.180  19.883   8.080  1.00  0.00           H  
+ATOM   2026  HD3 LYS A 159       0.087  21.861   7.014  1.00  0.00           H  
+ATOM   2027  HD2 LYS A 159      -1.089  20.773   6.270  1.00  0.00           H  
+ATOM   2028  HE3 LYS A 159       0.871  19.521   5.238  1.00  0.00           H  
+ATOM   2029  HE2 LYS A 159       1.919  20.822   5.822  1.00  0.00           H  
+ATOM   2030  HZ1 LYS A 159       1.206  21.206   3.564  1.00  0.00           H  
+ATOM   2031  HZ2 LYS A 159      -0.382  21.165   4.006  1.00  0.00           H  
+ATOM   2032  HZ3 LYS A 159       0.594  22.377   4.551  1.00  0.00           H  
+ATOM   2033  N   ALA A 160      -0.836  19.598  12.348  1.00 18.51           N  
+ATOM   2034  CA  ALA A 160      -1.522  19.896  13.600  1.00 17.24           C  
+ATOM   2035  C   ALA A 160      -0.686  20.818  14.455  1.00 18.02           C  
+ATOM   2036  O   ALA A 160       0.539  20.720  14.478  1.00 20.18           O  
+ATOM   2037  CB  ALA A 160      -1.815  18.615  14.355  1.00 18.15           C  
+ATOM   2038  H   ALA A 160       0.173  19.561  12.343  1.00  0.00           H  
+ATOM   2039  HA  ALA A 160      -2.466  20.391  13.372  1.00  0.00           H  
+ATOM   2040  HB1 ALA A 160      -2.327  18.851  15.288  1.00  0.00           H  
+ATOM   2041  HB2 ALA A 160      -2.449  17.971  13.746  1.00  0.00           H  
+ATOM   2042  HB3 ALA A 160      -0.880  18.100  14.575  1.00  0.00           H  
+ATOM   2043  N   PRO A 161      -1.345  21.751  15.159  1.00 17.11           N  
+ATOM   2044  CA  PRO A 161      -0.637  22.697  16.022  1.00 14.76           C  
+ATOM   2045  C   PRO A 161      -0.359  22.161  17.416  1.00 12.52           C  
+ATOM   2046  O   PRO A 161      -1.085  21.307  17.923  1.00 14.48           O  
+ATOM   2047  CG  PRO A 161      -2.939  23.181  16.085  1.00 14.80           C  
+ATOM   2048  CD  PRO A 161      -2.770  22.100  15.045  1.00 14.86           C  
+ATOM   2049  CB  PRO A 161      -1.612  23.871  16.076  1.00 15.52           C  
+ATOM   2050  HA  PRO A 161       0.295  23.008  15.549  1.00  0.00           H  
+ATOM   2051  HB3 PRO A 161      -1.519  24.457  15.162  1.00  0.00           H  
+ATOM   2052  HB2 PRO A 161      -1.479  24.405  17.017  1.00  0.00           H  
+ATOM   2053  HG3 PRO A 161      -3.709  23.879  15.757  1.00  0.00           H  
+ATOM   2054  HG2 PRO A 161      -3.098  22.720  17.060  1.00  0.00           H  
+ATOM   2055  HD2 PRO A 161      -3.375  21.237  15.322  1.00  0.00           H  
+ATOM   2056  HD3 PRO A 161      -2.960  22.519  14.057  1.00  0.00           H  
+ATOM   2057  N   ILE A 162       0.740  22.619  18.004  1.00 12.65           N  
+ATOM   2058  CA  ILE A 162       1.090  22.240  19.363  1.00 11.76           C  
+ATOM   2059  C   ILE A 162       0.136  23.062  20.225  1.00 12.80           C  
+ATOM   2060  O   ILE A 162       0.041  24.277  20.055  1.00 10.09           O  
+ATOM   2061  CB  ILE A 162       2.558  22.606  19.689  1.00  9.07           C  
+ATOM   2062  CG1 ILE A 162       3.504  21.785  18.804  1.00 10.08           C  
+ATOM   2063  CG2 ILE A 162       2.849  22.345  21.154  1.00  6.00           C  
+ATOM   2064  CD1 ILE A 162       4.969  22.062  19.020  1.00  6.48           C  
+ATOM   2065  H   ILE A 162       1.355  23.246  17.506  1.00  0.00           H  
+ATOM   2066  HA  ILE A 162       0.920  21.174  19.517  1.00  0.00           H  
+ATOM   2067  HB  ILE A 162       2.712  23.665  19.482  1.00  0.00           H  
+ATOM   2068 HG13 ILE A 162       3.255  21.954  17.756  1.00  0.00           H  
+ATOM   2069 HG12 ILE A 162       3.311  20.723  18.958  1.00  0.00           H  
+ATOM   2070 HG21 ILE A 162       3.885  22.606  21.371  1.00  0.00           H  
+ATOM   2071 HG22 ILE A 162       2.185  22.951  21.770  1.00  0.00           H  
+ATOM   2072 HG23 ILE A 162       2.687  21.290  21.375  1.00  0.00           H  
+ATOM   2073 HD11 ILE A 162       5.560  21.436  18.351  1.00  0.00           H  
+ATOM   2074 HD12 ILE A 162       5.175  23.112  18.811  1.00  0.00           H  
+ATOM   2075 HD13 ILE A 162       5.233  21.839  20.054  1.00  0.00           H  
+ATOM   2076  N   LEU A 163      -0.624  22.399  21.086  1.00 13.29           N  
+ATOM   2077  CA  LEU A 163      -1.578  23.095  21.940  1.00 15.73           C  
+ATOM   2078  C   LEU A 163      -0.866  23.699  23.151  1.00 18.70           C  
+ATOM   2079  O   LEU A 163       0.330  23.478  23.350  1.00 19.84           O  
+ATOM   2080  CD2 LEU A 163      -4.052  22.293  20.286  1.00 12.32           C  
+ATOM   2081  CB  LEU A 163      -2.681  22.135  22.388  1.00 14.31           C  
+ATOM   2082  CG  LEU A 163      -3.387  21.355  21.273  1.00 16.58           C  
+ATOM   2083  CD1 LEU A 163      -4.407  20.428  21.881  1.00 14.38           C  
+ATOM   2084  H   LEU A 163      -0.547  21.395  21.158  1.00  0.00           H  
+ATOM   2085  HA  LEU A 163      -2.033  23.903  21.366  1.00  0.00           H  
+ATOM   2086  HB2 LEU A 163      -3.423  22.685  22.967  1.00  0.00           H  
+ATOM   2087  HB3 LEU A 163      -2.273  21.433  23.115  1.00  0.00           H  
+ATOM   2088  HG  LEU A 163      -2.646  20.758  20.742  1.00  0.00           H  
+ATOM   2089 HD11 LEU A 163      -4.911  19.872  21.090  1.00  0.00           H  
+ATOM   2090 HD12 LEU A 163      -3.909  19.730  22.554  1.00  0.00           H  
+ATOM   2091 HD13 LEU A 163      -5.141  21.010  22.439  1.00  0.00           H  
+ATOM   2092 HD21 LEU A 163      -4.545  21.712  19.507  1.00  0.00           H  
+ATOM   2093 HD22 LEU A 163      -4.791  22.903  20.805  1.00  0.00           H  
+ATOM   2094 HD23 LEU A 163      -3.299  22.940  19.835  1.00  0.00           H  
+ATOM   2095  N   SER A 164      -1.595  24.476  23.946  1.00 17.91           N  
+ATOM   2096  CA  SER A 164      -1.024  25.102  25.131  1.00 16.85           C  
+ATOM   2097  C   SER A 164      -1.005  24.088  26.270  1.00 18.90           C  
+ATOM   2098  O   SER A 164      -1.804  23.146  26.276  1.00 22.37           O  
+ATOM   2099  CB  SER A 164      -1.849  26.328  25.524  1.00 13.99           C  
+ATOM   2100  OG  SER A 164      -3.208  25.985  25.728  1.00 19.45           O  
+ATOM   2101  H   SER A 164      -2.568  24.644  23.734  1.00  0.00           H  
+ATOM   2102  HA  SER A 164      -0.002  25.414  24.913  1.00  0.00           H  
+ATOM   2103  HB2 SER A 164      -1.779  27.080  24.738  1.00  0.00           H  
+ATOM   2104  HB3 SER A 164      -1.443  26.761  26.438  1.00  0.00           H  
+ATOM   2105  HG  SER A 164      -3.703  26.770  25.973  1.00  0.00           H  
+ATOM   2106  N   ASP A 165      -0.099  24.262  27.228  1.00 18.66           N  
+ATOM   2107  CA  ASP A 165      -0.018  23.339  28.350  1.00 22.68           C  
+ATOM   2108  C   ASP A 165      -1.259  23.355  29.217  1.00 24.85           C  
+ATOM   2109  O   ASP A 165      -1.675  22.314  29.715  1.00 26.26           O  
+ATOM   2110  OD2 ASP A 165       2.459  21.927  28.012  1.00 37.11           O1-
+ATOM   2111  CB  ASP A 165       1.226  23.591  29.194  1.00 28.66           C  
+ATOM   2112  CG  ASP A 165       2.487  23.065  28.537  1.00 37.58           C  
+ATOM   2113  OD1 ASP A 165       3.507  23.790  28.543  1.00 42.61           O  
+ATOM   2114  H   ASP A 165       0.542  25.041  27.181  1.00  0.00           H  
+ATOM   2115  HA  ASP A 165       0.072  22.335  27.935  1.00  0.00           H  
+ATOM   2116  HB3 ASP A 165       1.103  23.121  30.170  1.00  0.00           H  
+ATOM   2117  HB2 ASP A 165       1.331  24.661  29.375  1.00  0.00           H  
+ATOM   2118  N   SER A 166      -1.864  24.524  29.397  1.00 29.12           N  
+ATOM   2119  CA  SER A 166      -3.075  24.606  30.202  1.00 29.91           C  
+ATOM   2120  C   SER A 166      -4.141  23.761  29.526  1.00 27.94           C  
+ATOM   2121  O   SER A 166      -4.752  22.915  30.165  1.00 30.49           O  
+ATOM   2122  CB  SER A 166      -3.534  26.056  30.383  1.00 32.31           C  
+ATOM   2123  OG  SER A 166      -3.529  26.761  29.155  1.00 43.23           O  
+ATOM   2124  H   SER A 166      -1.484  25.359  28.975  1.00  0.00           H  
+ATOM   2125  HA  SER A 166      -2.868  24.182  31.185  1.00  0.00           H  
+ATOM   2126  HB2 SER A 166      -2.877  26.559  31.092  1.00  0.00           H  
+ATOM   2127  HB3 SER A 166      -4.539  26.068  30.804  1.00  0.00           H  
+ATOM   2128  HG  SER A 166      -3.821  27.664  29.302  1.00  0.00           H  
+ATOM   2129  N   SER A 167      -4.311  23.938  28.218  1.00 25.67           N  
+ATOM   2130  CA  SER A 167      -5.293  23.153  27.480  1.00 26.52           C  
+ATOM   2131  C   SER A 167      -4.966  21.664  27.557  1.00 26.09           C  
+ATOM   2132  O   SER A 167      -5.830  20.846  27.885  1.00 27.33           O  
+ATOM   2133  CB  SER A 167      -5.351  23.611  26.023  1.00 28.75           C  
+ATOM   2134  OG  SER A 167      -5.888  24.924  25.938  1.00 38.13           O  
+ATOM   2135  H   SER A 167      -3.756  24.623  27.725  1.00  0.00           H  
+ATOM   2136  HA  SER A 167      -6.272  23.314  27.931  1.00  0.00           H  
+ATOM   2137  HB3 SER A 167      -5.977  22.925  25.452  1.00  0.00           H  
+ATOM   2138  HB2 SER A 167      -4.347  23.601  25.599  1.00  0.00           H  
+ATOM   2139  HG  SER A 167      -5.919  25.199  25.019  1.00  0.00           H  
+ATOM   2140  N   CYS A 168      -3.704  21.323  27.309  1.00 23.83           N  
+ATOM   2141  CA  CYS A 168      -3.262  19.935  27.354  1.00 19.53           C  
+ATOM   2142  C   CYS A 168      -3.618  19.328  28.708  1.00 17.52           C  
+ATOM   2143  O   CYS A 168      -4.271  18.289  28.774  1.00 15.23           O  
+ATOM   2144  SG  CYS A 168      -1.090  18.191  26.811  1.00 15.65           S  
+ATOM   2145  CB  CYS A 168      -1.761  19.861  27.097  1.00 17.65           C  
+ATOM   2146  H   CYS A 168      -3.024  22.034  27.082  1.00  0.00           H  
+ATOM   2147  HA  CYS A 168      -3.779  19.377  26.573  1.00  0.00           H  
+ATOM   2148  HB3 CYS A 168      -1.230  20.325  27.929  1.00  0.00           H  
+ATOM   2149  HB2 CYS A 168      -1.509  20.500  26.251  1.00  0.00           H  
+ATOM   2150  N   LYS A 169      -3.280  20.029  29.785  1.00 16.80           N  
+ATOM   2151  CA  LYS A 169      -3.580  19.545  31.125  1.00 17.69           C  
+ATOM   2152  C   LYS A 169      -5.060  19.549  31.486  1.00 16.48           C  
+ATOM   2153  O   LYS A 169      -5.490  18.754  32.325  1.00 20.17           O  
+ATOM   2154  CB  LYS A 169      -2.741  20.282  32.168  1.00 15.99           C  
+ATOM   2155  CG  LYS A 169      -1.304  19.824  32.125  1.00 19.05           C  
+ATOM   2156  CD  LYS A 169      -0.405  20.608  33.031  1.00 26.51           C  
+ATOM   2157  CE  LYS A 169       1.032  20.191  32.784  1.00 28.84           C  
+ATOM   2158  NZ  LYS A 169       1.987  21.179  33.335  1.00 39.28           N1+
+ATOM   2159  H   LYS A 169      -2.806  20.915  29.683  1.00  0.00           H  
+ATOM   2160  HA  LYS A 169      -3.260  18.503  31.154  1.00  0.00           H  
+ATOM   2161  HB3 LYS A 169      -3.151  20.097  33.161  1.00  0.00           H  
+ATOM   2162  HB2 LYS A 169      -2.786  21.354  31.978  1.00  0.00           H  
+ATOM   2163  HG3 LYS A 169      -0.934  19.890  31.102  1.00  0.00           H  
+ATOM   2164  HG2 LYS A 169      -1.253  18.768  32.390  1.00  0.00           H  
+ATOM   2165  HD3 LYS A 169      -0.669  20.405  34.069  1.00  0.00           H  
+ATOM   2166  HD2 LYS A 169      -0.516  21.672  32.821  1.00  0.00           H  
+ATOM   2167  HE3 LYS A 169       1.199  20.083  31.712  1.00  0.00           H  
+ATOM   2168  HE2 LYS A 169       1.211  19.218  33.242  1.00  0.00           H  
+ATOM   2169  HZ1 LYS A 169       2.932  20.872  33.154  1.00  0.00           H  
+ATOM   2170  HZ2 LYS A 169       1.835  22.076  32.896  1.00  0.00           H  
+ATOM   2171  HZ3 LYS A 169       1.846  21.264  34.332  1.00  0.00           H  
+ATOM   2172  N   SER A 170      -5.835  20.438  30.872  1.00 16.49           N  
+ATOM   2173  CA  SER A 170      -7.271  20.493  31.131  1.00 20.21           C  
+ATOM   2174  C   SER A 170      -7.940  19.285  30.501  1.00 18.76           C  
+ATOM   2175  O   SER A 170      -8.997  18.851  30.963  1.00 24.90           O  
+ATOM   2176  CB  SER A 170      -7.885  21.773  30.569  1.00 22.43           C  
+ATOM   2177  OG  SER A 170      -7.291  22.918  31.154  1.00 34.00           O  
+ATOM   2178  H   SER A 170      -5.432  21.090  30.214  1.00  0.00           H  
+ATOM   2179  HA  SER A 170      -7.436  20.466  32.208  1.00  0.00           H  
+ATOM   2180  HB2 SER A 170      -8.957  21.779  30.767  1.00  0.00           H  
+ATOM   2181  HB3 SER A 170      -7.741  21.801  29.489  1.00  0.00           H  
+ATOM   2182  HG  SER A 170      -7.691  23.710  30.787  1.00  0.00           H  
+ATOM   2183  N   ALA A 171      -7.326  18.748  29.445  1.00 17.85           N  
+ATOM   2184  CA  ALA A 171      -7.847  17.572  28.748  1.00 13.70           C  
+ATOM   2185  C   ALA A 171      -7.461  16.271  29.441  1.00 14.71           C  
+ATOM   2186  O   ALA A 171      -8.244  15.320  29.484  1.00 16.89           O  
+ATOM   2187  CB  ALA A 171      -7.363  17.555  27.309  1.00  8.12           C  
+ATOM   2188  H   ALA A 171      -6.468  19.154  29.099  1.00  0.00           H  
+ATOM   2189  HA  ALA A 171      -8.935  17.640  28.738  1.00  0.00           H  
+ATOM   2190  HB1 ALA A 171      -7.758  16.675  26.803  1.00  0.00           H  
+ATOM   2191  HB2 ALA A 171      -7.709  18.453  26.798  1.00  0.00           H  
+ATOM   2192  HB3 ALA A 171      -6.274  17.525  27.292  1.00  0.00           H  
+ATOM   2193  N   TYR A 172      -6.238  16.216  29.954  1.00 15.83           N  
+ATOM   2194  CA  TYR A 172      -5.747  15.024  30.632  1.00 16.52           C  
+ATOM   2195  C   TYR A 172      -5.251  15.368  32.021  1.00 20.22           C  
+ATOM   2196  O   TYR A 172      -4.045  15.342  32.279  1.00 19.19           O  
+ATOM   2197  CE1 TYR A 172      -6.125  12.272  27.096  1.00 19.52           C  
+ATOM   2198  CE2 TYR A 172      -5.062  14.160  26.060  1.00 18.56           C  
+ATOM   2199  CZ  TYR A 172      -5.779  12.976  25.963  1.00 17.34           C  
+ATOM   2200  OH  TYR A 172      -6.130  12.460  24.742  1.00 20.75           O  
+ATOM   2201  CB  TYR A 172      -4.603  14.415  29.831  1.00 18.33           C  
+ATOM   2202  CG  TYR A 172      -5.023  13.927  28.474  1.00 19.47           C  
+ATOM   2203  CD1 TYR A 172      -5.748  12.747  28.340  1.00 18.37           C  
+ATOM   2204  CD2 TYR A 172      -4.686  14.630  27.318  1.00 17.39           C  
+ATOM   2205  H   TYR A 172      -5.623  17.013  29.879  1.00  0.00           H  
+ATOM   2206  HA  TYR A 172      -6.556  14.298  30.710  1.00  0.00           H  
+ATOM   2207  HB3 TYR A 172      -4.167  13.589  30.393  1.00  0.00           H  
+ATOM   2208  HB2 TYR A 172      -3.807  15.151  29.720  1.00  0.00           H  
+ATOM   2209  HD1 TYR A 172      -6.028  12.182  29.217  1.00  0.00           H  
+ATOM   2210  HD2 TYR A 172      -4.127  15.551  27.390  1.00  0.00           H  
+ATOM   2211  HE1 TYR A 172      -6.688  11.354  27.016  1.00  0.00           H  
+ATOM   2212  HE2 TYR A 172      -4.795  14.716  25.174  1.00  0.00           H  
+ATOM   2213  HH  TYR A 172      -5.829  13.049  24.047  1.00  0.00           H  
+ATOM   2214  N   PRO A 173      -6.177  15.635  32.955  1.00 23.72           N  
+ATOM   2215  CA  PRO A 173      -5.823  15.988  34.335  1.00 22.83           C  
+ATOM   2216  C   PRO A 173      -4.931  14.952  35.019  1.00 20.50           C  
+ATOM   2217  O   PRO A 173      -5.231  13.756  35.009  1.00 19.10           O  
+ATOM   2218  CG  PRO A 173      -8.116  16.439  33.903  1.00 21.53           C  
+ATOM   2219  CD  PRO A 173      -7.636  15.537  32.807  1.00 24.09           C  
+ATOM   2220  CB  PRO A 173      -7.188  16.087  35.020  1.00 23.83           C  
+ATOM   2221  HA  PRO A 173      -5.333  16.962  34.351  1.00  0.00           H  
+ATOM   2222  HB3 PRO A 173      -7.170  16.902  35.743  1.00  0.00           H  
+ATOM   2223  HB2 PRO A 173      -7.461  15.111  35.421  1.00  0.00           H  
+ATOM   2224  HG3 PRO A 173      -7.949  17.476  33.612  1.00  0.00           H  
+ATOM   2225  HG2 PRO A 173      -9.132  16.158  34.179  1.00  0.00           H  
+ATOM   2226  HD3 PRO A 173      -7.950  14.515  33.021  1.00  0.00           H  
+ATOM   2227  HD2 PRO A 173      -7.927  15.957  31.844  1.00  0.00           H  
+ATOM   2228  N   GLY A 174      -3.806  15.424  35.550  1.00 20.84           N  
+ATOM   2229  CA  GLY A 174      -2.865  14.574  36.258  1.00 23.00           C  
+ATOM   2230  C   GLY A 174      -2.206  13.468  35.456  1.00 25.61           C  
+ATOM   2231  O   GLY A 174      -1.664  12.529  36.035  1.00 30.06           O  
+ATOM   2232  H   GLY A 174      -3.582  16.405  35.468  1.00  0.00           H  
+ATOM   2233  HA2 GLY A 174      -3.358  14.141  37.129  1.00  0.00           H  
+ATOM   2234  HA3 GLY A 174      -2.094  15.195  36.714  1.00  0.00           H  
+ATOM   2235  N   GLN A 175      -2.220  13.581  34.134  1.00 24.59           N  
+ATOM   2236  CA  GLN A 175      -1.618  12.555  33.286  1.00 22.59           C  
+ATOM   2237  C   GLN A 175      -0.513  13.100  32.394  1.00 18.55           C  
+ATOM   2238  O   GLN A 175       0.180  12.344  31.721  1.00 20.00           O  
+ATOM   2239  CB  GLN A 175      -2.685  11.917  32.398  1.00 22.51           C  
+ATOM   2240  CG  GLN A 175      -3.842  11.303  33.138  1.00 27.98           C  
+ATOM   2241  CD  GLN A 175      -4.944  10.877  32.196  1.00 33.88           C  
+ATOM   2242  OE1 GLN A 175      -4.781   9.936  31.417  1.00 37.99           O  
+ATOM   2243  NE2 GLN A 175      -6.073  11.577  32.248  1.00 35.40           N  
+ATOM   2244  H   GLN A 175      -2.651  14.385  33.700  1.00  0.00           H  
+ATOM   2245  HA  GLN A 175      -1.195  11.782  33.927  1.00  0.00           H  
+ATOM   2246  HB2 GLN A 175      -2.221  11.162  31.763  1.00  0.00           H  
+ATOM   2247  HB3 GLN A 175      -3.060  12.660  31.695  1.00  0.00           H  
+ATOM   2248  HG3 GLN A 175      -4.236  12.022  33.856  1.00  0.00           H  
+ATOM   2249  HG2 GLN A 175      -3.493  10.438  33.703  1.00  0.00           H  
+ATOM   2250 HE21 GLN A 175      -6.844  11.337  31.641  1.00  0.00           H  
+ATOM   2251 HE22 GLN A 175      -6.160  12.348  32.894  1.00  0.00           H  
+ATOM   2252  N   ILE A 176      -0.342  14.413  32.388  1.00 18.13           N  
+ATOM   2253  CA  ILE A 176       0.663  15.029  31.533  1.00 18.40           C  
+ATOM   2254  C   ILE A 176       1.896  15.377  32.349  1.00 21.62           C  
+ATOM   2255  O   ILE A 176       1.791  16.051  33.370  1.00 26.64           O  
+ATOM   2256  CB  ILE A 176       0.109  16.330  30.862  1.00 14.82           C  
+ATOM   2257  CG1 ILE A 176      -1.180  16.032  30.082  1.00 15.05           C  
+ATOM   2258  CG2 ILE A 176       1.151  16.955  29.945  1.00  9.39           C  
+ATOM   2259  CD1 ILE A 176      -1.014  15.093  28.910  1.00 10.24           C  
+ATOM   2260  H   ILE A 176      -0.912  14.999  32.981  1.00  0.00           H  
+ATOM   2261  HA  ILE A 176       0.944  14.322  30.753  1.00  0.00           H  
+ATOM   2262  HB  ILE A 176      -0.126  17.046  31.649  1.00  0.00           H  
+ATOM   2263 HG13 ILE A 176      -1.616  16.969  29.735  1.00  0.00           H  
+ATOM   2264 HG12 ILE A 176      -1.929  15.629  30.764  1.00  0.00           H  
+ATOM   2265 HG21 ILE A 176       0.742  17.857  29.491  1.00  0.00           H  
+ATOM   2266 HG22 ILE A 176       2.039  17.211  30.524  1.00  0.00           H  
+ATOM   2267 HG23 ILE A 176       1.420  16.245  29.163  1.00  0.00           H  
+ATOM   2268 HD11 ILE A 176      -1.978  14.944  28.423  1.00  0.00           H  
+ATOM   2269 HD12 ILE A 176      -0.310  15.522  28.197  1.00  0.00           H  
+ATOM   2270 HD13 ILE A 176      -0.634  14.134  29.263  1.00  0.00           H  
+ATOM   2271  N   THR A 177       3.056  14.877  31.939  1.00 21.93           N  
+ATOM   2272  CA  THR A 177       4.292  15.199  32.640  1.00 22.55           C  
+ATOM   2273  C   THR A 177       4.993  16.278  31.814  1.00 21.53           C  
+ATOM   2274  O   THR A 177       4.544  16.612  30.718  1.00 23.20           O  
+ATOM   2275  CG2 THR A 177       4.436  12.815  33.426  1.00 21.04           C  
+ATOM   2276  CB  THR A 177       5.207  13.968  32.806  1.00 21.67           C  
+ATOM   2277  OG1 THR A 177       5.696  13.557  31.526  1.00 25.95           O  
+ATOM   2278  H   THR A 177       3.087  14.267  31.134  1.00  0.00           H  
+ATOM   2279  HA  THR A 177       4.051  15.601  33.624  1.00  0.00           H  
+ATOM   2280  HB  THR A 177       6.049  14.227  33.448  1.00  0.00           H  
+ATOM   2281  HG1 THR A 177       6.265  12.791  31.631  1.00  0.00           H  
+ATOM   2282 HG21 THR A 177       5.095  11.954  33.537  1.00  0.00           H  
+ATOM   2283 HG22 THR A 177       4.061  13.113  34.405  1.00  0.00           H  
+ATOM   2284 HG23 THR A 177       3.598  12.550  32.782  1.00  0.00           H  
+ATOM   2285  N   SER A 178       6.100  16.808  32.312  1.00 20.18           N  
+ATOM   2286  CA  SER A 178       6.808  17.853  31.587  1.00 21.37           C  
+ATOM   2287  C   SER A 178       7.512  17.337  30.334  1.00 20.00           C  
+ATOM   2288  O   SER A 178       8.114  18.110  29.594  1.00 23.30           O  
+ATOM   2289  OG  SER A 178       8.634  17.583  33.153  1.00 32.43           O  
+ATOM   2290  CB  SER A 178       7.807  18.542  32.515  1.00 25.32           C  
+ATOM   2291  H   SER A 178       6.458  16.487  33.200  1.00  0.00           H  
+ATOM   2292  HA  SER A 178       6.075  18.597  31.275  1.00  0.00           H  
+ATOM   2293  HB2 SER A 178       7.267  19.115  33.269  1.00  0.00           H  
+ATOM   2294  HB3 SER A 178       8.426  19.228  31.937  1.00  0.00           H  
+ATOM   2295  HG  SER A 178       9.256  18.030  33.732  1.00  0.00           H  
+ATOM   2296  N   ASN A 179       7.438  16.030  30.100  1.00 17.96           N  
+ATOM   2297  CA  ASN A 179       8.072  15.420  28.939  1.00 11.81           C  
+ATOM   2298  C   ASN A 179       7.017  15.059  27.905  1.00 10.68           C  
+ATOM   2299  O   ASN A 179       7.239  14.180  27.077  1.00 12.97           O  
+ATOM   2300  CB  ASN A 179       8.801  14.137  29.340  1.00 14.43           C  
+ATOM   2301  CG  ASN A 179       9.889  14.365  30.362  1.00 14.08           C  
+ATOM   2302  OD1 ASN A 179      10.781  15.198  30.175  1.00 17.94           O  
+ATOM   2303  ND2 ASN A 179       9.828  13.615  31.450  1.00 14.30           N  
+ATOM   2304  H   ASN A 179       6.932  15.431  30.736  1.00  0.00           H  
+ATOM   2305  HA  ASN A 179       8.783  16.121  28.503  1.00  0.00           H  
+ATOM   2306  HB3 ASN A 179       9.230  13.672  28.452  1.00  0.00           H  
+ATOM   2307  HB2 ASN A 179       8.081  13.419  29.732  1.00  0.00           H  
+ATOM   2308 HD21 ASN A 179      10.525  13.717  32.173  1.00  0.00           H  
+ATOM   2309 HD22 ASN A 179       9.084  12.940  31.557  1.00  0.00           H  
+ATOM   2310  N   MET A 180       5.865  15.717  27.965  1.00 12.04           N  
+ATOM   2311  CA  MET A 180       4.763  15.451  27.044  1.00  9.95           C  
+ATOM   2312  C   MET A 180       4.140  16.757  26.580  1.00 11.81           C  
+ATOM   2313  O   MET A 180       4.203  17.767  27.285  1.00 16.37           O  
+ATOM   2314  CB  MET A 180       3.658  14.646  27.746  1.00 11.37           C  
+ATOM   2315  CG  MET A 180       4.044  13.271  28.258  1.00  6.87           C  
+ATOM   2316  SD  MET A 180       2.655  12.494  29.106  1.00 15.01           S  
+ATOM   2317  CE  MET A 180       3.464  11.277  30.092  1.00  6.86           C  
+ATOM   2318  H   MET A 180       5.727  16.431  28.666  1.00  0.00           H  
+ATOM   2319  HA  MET A 180       5.131  14.894  26.183  1.00  0.00           H  
+ATOM   2320  HB3 MET A 180       2.802  14.553  27.078  1.00  0.00           H  
+ATOM   2321  HB2 MET A 180       3.253  15.235  28.569  1.00  0.00           H  
+ATOM   2322  HG3 MET A 180       4.884  13.363  28.946  1.00  0.00           H  
+ATOM   2323  HG2 MET A 180       4.354  12.646  27.421  1.00  0.00           H  
+ATOM   2324  HE1 MET A 180       2.722  10.723  30.668  1.00  0.00           H  
+ATOM   2325  HE2 MET A 180       4.009  10.589  29.446  1.00  0.00           H  
+ATOM   2326  HE3 MET A 180       4.161  11.765  30.773  1.00  0.00           H  
+ATOM   2327  N   PHE A 181       3.554  16.748  25.391  1.00  9.79           N  
+ATOM   2328  CA  PHE A 181       2.874  17.930  24.891  1.00 10.08           C  
+ATOM   2329  C   PHE A 181       1.725  17.469  24.032  1.00 12.05           C  
+ATOM   2330  O   PHE A 181       1.763  16.364  23.491  1.00 13.47           O  
+ATOM   2331  CE2 PHE A 181       6.065  17.338  21.489  1.00  8.17           C  
+ATOM   2332  CZ  PHE A 181       5.297  17.496  20.335  1.00  6.00           C  
+ATOM   2333  CB  PHE A 181       3.811  18.885  24.128  1.00  9.16           C  
+ATOM   2334  CG  PHE A 181       4.317  18.359  22.806  1.00 10.02           C  
+ATOM   2335  CD1 PHE A 181       3.562  18.509  21.645  1.00  6.37           C  
+ATOM   2336  CD2 PHE A 181       5.572  17.767  22.712  1.00  6.00           C  
+ATOM   2337  CE1 PHE A 181       4.047  18.081  20.416  1.00  6.00           C  
+ATOM   2338  H   PHE A 181       3.578  15.913  24.823  1.00  0.00           H  
+ATOM   2339  HA  PHE A 181       2.463  18.470  25.744  1.00  0.00           H  
+ATOM   2340  HB2 PHE A 181       4.659  19.141  24.763  1.00  0.00           H  
+ATOM   2341  HB3 PHE A 181       3.303  19.836  23.967  1.00  0.00           H  
+ATOM   2342  HD1 PHE A 181       2.584  18.964  21.692  1.00  0.00           H  
+ATOM   2343  HD2 PHE A 181       6.175  17.637  23.598  1.00  0.00           H  
+ATOM   2344  HE1 PHE A 181       3.448  18.205  19.526  1.00  0.00           H  
+ATOM   2345  HE2 PHE A 181       7.042  16.882  21.431  1.00  0.00           H  
+ATOM   2346  HZ  PHE A 181       5.676  17.163  19.380  1.00  0.00           H  
+ATOM   2347  N   CYS A 182       0.663  18.263  23.998  1.00 13.15           N  
+ATOM   2348  CA  CYS A 182      -0.502  17.920  23.201  1.00 11.82           C  
+ATOM   2349  C   CYS A 182      -0.413  18.589  21.849  1.00 11.33           C  
+ATOM   2350  O   CYS A 182       0.125  19.685  21.722  1.00 14.07           O  
+ATOM   2351  CB  CYS A 182      -1.788  18.379  23.886  1.00 15.43           C  
+ATOM   2352  SG  CYS A 182      -2.270  17.426  25.356  1.00 13.45           S  
+ATOM   2353  H   CYS A 182       0.656  19.121  24.531  1.00  0.00           H  
+ATOM   2354  HA  CYS A 182      -0.536  16.839  23.064  1.00  0.00           H  
+ATOM   2355  HB3 CYS A 182      -2.605  18.366  23.164  1.00  0.00           H  
+ATOM   2356  HB2 CYS A 182      -1.698  19.432  24.153  1.00  0.00           H  
+ATOM   2357  N   ALA A 183      -0.940  17.922  20.839  1.00 11.14           N  
+ATOM   2358  CA  ALA A 183      -0.963  18.467  19.495  1.00 14.62           C  
+ATOM   2359  C   ALA A 183      -2.195  17.883  18.833  1.00 15.21           C  
+ATOM   2360  O   ALA A 183      -2.540  16.718  19.063  1.00 14.88           O  
+ATOM   2361  CB  ALA A 183       0.293  18.085  18.736  1.00 14.48           C  
+ATOM   2362  H   ALA A 183      -1.341  17.008  20.992  1.00  0.00           H  
+ATOM   2363  HA  ALA A 183      -1.050  19.553  19.540  1.00  0.00           H  
+ATOM   2364  HB1 ALA A 183       0.253  18.505  17.731  1.00  0.00           H  
+ATOM   2365  HB2 ALA A 183       1.167  18.476  19.258  1.00  0.00           H  
+ATOM   2366  HB3 ALA A 183       0.364  16.999  18.673  1.00  0.00           H  
+ATOM   2367  N   GLY A 184      -2.908  18.704  18.077  1.00 16.65           N  
+ATOM   2368  CA  GLY A 184      -4.096  18.204  17.419  1.00 18.89           C  
+ATOM   2369  C   GLY A 184      -5.241  19.186  17.464  1.00 21.22           C  
+ATOM   2370  O   GLY A 184      -5.036  20.373  17.705  1.00 21.71           O  
+ATOM   2371  H   GLY A 184      -2.620  19.666  17.966  1.00  0.00           H  
+ATOM   2372  HA3 GLY A 184      -4.403  17.268  17.887  1.00  0.00           H  
+ATOM   2373  HA2 GLY A 184      -3.863  17.967  16.381  1.00  0.00           H  
+ATOM   2374  N   TYR A 184A     -6.455  18.672  17.293  1.00 23.69           N  
+ATOM   2375  CA  TYR A 184A     -7.653  19.502  17.267  1.00 21.10           C  
+ATOM   2376  C   TYR A 184A     -8.681  19.091  18.303  1.00 23.32           C  
+ATOM   2377  O   TYR A 184A     -9.204  17.976  18.258  1.00 25.84           O  
+ATOM   2378  CZ  TYR A 184A     -5.428  20.481  12.834  1.00 17.03           C  
+ATOM   2379  OH  TYR A 184A     -4.508  20.849  11.884  1.00 20.63           O  
+ATOM   2380  CB  TYR A 184A     -8.275  19.438  15.875  1.00 16.39           C  
+ATOM   2381  CG  TYR A 184A     -7.297  19.793  14.786  1.00 12.40           C  
+ATOM   2382  CD1 TYR A 184A     -6.397  18.850  14.293  1.00 12.87           C  
+ATOM   2383  CD2 TYR A 184A     -7.242  21.078  14.279  1.00 12.38           C  
+ATOM   2384  CE1 TYR A 184A     -5.462  19.185  13.320  1.00 15.04           C  
+ATOM   2385  CE2 TYR A 184A     -6.315  21.428  13.309  1.00 18.09           C  
+ATOM   2386  H   TYR A 184A     -6.570  17.675  17.176  1.00  0.00           H  
+ATOM   2387  HA  TYR A 184A     -7.360  20.533  17.465  1.00  0.00           H  
+ATOM   2388  HB2 TYR A 184A     -9.130  20.113  15.829  1.00  0.00           H  
+ATOM   2389  HB3 TYR A 184A     -8.666  18.436  15.699  1.00  0.00           H  
+ATOM   2390  HD1 TYR A 184A     -6.417  17.837  14.667  1.00  0.00           H  
+ATOM   2391  HD2 TYR A 184A     -7.929  21.830  14.638  1.00  0.00           H  
+ATOM   2392  HE1 TYR A 184A     -4.774  18.438  12.953  1.00  0.00           H  
+ATOM   2393  HE2 TYR A 184A     -6.288  22.438  12.927  1.00  0.00           H  
+ATOM   2394  HH  TYR A 184A     -4.627  21.776  11.664  1.00  0.00           H  
+ATOM   2395  N   LEU A 185      -9.005  20.017  19.200  1.00 22.16           N  
+ATOM   2396  CA  LEU A 185      -9.982  19.769  20.252  1.00 20.55           C  
+ATOM   2397  C   LEU A 185     -11.350  19.378  19.702  1.00 21.13           C  
+ATOM   2398  O   LEU A 185     -12.092  18.649  20.349  1.00 19.20           O  
+ATOM   2399  CD2 LEU A 185      -8.577  20.211  22.961  1.00 12.03           C  
+ATOM   2400  CB  LEU A 185     -10.107  20.996  21.158  1.00 17.82           C  
+ATOM   2401  CG  LEU A 185      -8.864  21.331  21.981  1.00 17.03           C  
+ATOM   2402  CD1 LEU A 185      -9.065  22.633  22.713  1.00 11.86           C  
+ATOM   2403  H   LEU A 185      -8.569  20.928  19.166  1.00  0.00           H  
+ATOM   2404  HA  LEU A 185      -9.617  18.941  20.859  1.00  0.00           H  
+ATOM   2405  HB3 LEU A 185     -10.957  20.865  21.827  1.00  0.00           H  
+ATOM   2406  HB2 LEU A 185     -10.385  21.861  20.556  1.00  0.00           H  
+ATOM   2407  HG  LEU A 185      -8.014  21.435  21.307  1.00  0.00           H  
+ATOM   2408 HD11 LEU A 185      -8.174  22.863  23.297  1.00  0.00           H  
+ATOM   2409 HD12 LEU A 185      -9.243  23.432  21.993  1.00  0.00           H  
+ATOM   2410 HD13 LEU A 185      -9.923  22.547  23.379  1.00  0.00           H  
+ATOM   2411 HD21 LEU A 185      -7.690  20.456  23.544  1.00  0.00           H  
+ATOM   2412 HD22 LEU A 185      -9.428  20.086  23.630  1.00  0.00           H  
+ATOM   2413 HD23 LEU A 185      -8.407  19.284  22.414  1.00  0.00           H  
+ATOM   2414  N   GLU A 186     -11.679  19.842  18.501  1.00 25.48           N  
+ATOM   2415  CA  GLU A 186     -12.969  19.515  17.905  1.00 32.14           C  
+ATOM   2416  C   GLU A 186     -13.024  18.054  17.471  1.00 32.86           C  
+ATOM   2417  O   GLU A 186     -14.101  17.520  17.213  1.00 37.80           O  
+ATOM   2418  CD  GLU A 186     -11.312  21.322  15.375  1.00 53.89           C  
+ATOM   2419  OE1 GLU A 186     -10.662  21.656  16.392  1.00 57.73           O  
+ATOM   2420  OE2 GLU A 186     -11.109  21.826  14.248  1.00 56.57           O1-
+ATOM   2421  CB  GLU A 186     -13.287  20.433  16.715  1.00 35.49           C  
+ATOM   2422  CG  GLU A 186     -12.386  20.251  15.497  1.00 48.11           C  
+ATOM   2423  H   GLU A 186     -11.033  20.428  17.991  1.00  0.00           H  
+ATOM   2424  HA  GLU A 186     -13.737  19.669  18.663  1.00  0.00           H  
+ATOM   2425  HB2 GLU A 186     -13.247  21.472  17.041  1.00  0.00           H  
+ATOM   2426  HB3 GLU A 186     -14.326  20.292  16.419  1.00  0.00           H  
+ATOM   2427  HG3 GLU A 186     -12.996  20.245  14.593  1.00  0.00           H  
+ATOM   2428  HG2 GLU A 186     -11.915  19.269  15.539  1.00  0.00           H  
+ATOM   2429  N   GLY A 187     -11.864  17.406  17.419  1.00 32.36           N  
+ATOM   2430  CA  GLY A 187     -11.805  16.014  17.009  1.00 29.68           C  
+ATOM   2431  C   GLY A 187     -11.790  15.856  15.498  1.00 26.91           C  
+ATOM   2432  O   GLY A 187     -11.742  16.847  14.760  1.00 25.74           O  
+ATOM   2433  H   GLY A 187     -11.008  17.882  17.667  1.00  0.00           H  
+ATOM   2434  HA2 GLY A 187     -12.660  15.478  17.421  1.00  0.00           H  
+ATOM   2435  HA3 GLY A 187     -10.914  15.549  17.431  1.00  0.00           H  
+ATOM   2436  N   GLY A 188     -11.778  14.610  15.038  1.00 24.38           N  
+ATOM   2437  CA  GLY A 188     -11.784  14.337  13.613  1.00 22.33           C  
+ATOM   2438  C   GLY A 188     -10.436  14.267  12.926  1.00 22.31           C  
+ATOM   2439  O   GLY A 188     -10.346  13.741  11.823  1.00 24.70           O  
+ATOM   2440  H   GLY A 188     -11.764  13.833  15.684  1.00  0.00           H  
+ATOM   2441  HA2 GLY A 188     -12.406  15.077  13.109  1.00  0.00           H  
+ATOM   2442  HA3 GLY A 188     -12.330  13.412  13.427  1.00  0.00           H  
+ATOM   2443  N   LYS A 188A     -9.397  14.812  13.553  1.00 22.11           N  
+ATOM   2444  CA  LYS A 188A     -8.050  14.802  12.986  1.00 19.63           C  
+ATOM   2445  C   LYS A 188A     -7.064  14.459  14.107  1.00 18.17           C  
+ATOM   2446  O   LYS A 188A     -6.962  15.197  15.093  1.00 18.18           O  
+ATOM   2447  CB  LYS A 188A     -7.738  16.174  12.378  1.00 21.49           C  
+ATOM   2448  CG  LYS A 188A     -8.701  16.573  11.266  1.00 26.04           C  
+ATOM   2449  CD  LYS A 188A     -8.428  17.959  10.717  1.00 30.38           C  
+ATOM   2450  CE  LYS A 188A     -7.076  18.029  10.028  1.00 40.11           C  
+ATOM   2451  NZ  LYS A 188A     -6.776  19.395   9.488  1.00 48.35           N1+
+ATOM   2452  H   LYS A 188A     -9.525  15.252  14.453  1.00  0.00           H  
+ATOM   2453  HA  LYS A 188A     -7.991  14.041  12.208  1.00  0.00           H  
+ATOM   2454  HB3 LYS A 188A     -6.719  16.175  11.992  1.00  0.00           H  
+ATOM   2455  HB2 LYS A 188A     -7.758  16.930  13.163  1.00  0.00           H  
+ATOM   2456  HG3 LYS A 188A     -9.724  16.526  11.639  1.00  0.00           H  
+ATOM   2457  HG2 LYS A 188A     -8.642  15.845  10.457  1.00  0.00           H  
+ATOM   2458  HD2 LYS A 188A     -8.459  18.684  11.530  1.00  0.00           H  
+ATOM   2459  HD3 LYS A 188A     -9.211  18.229  10.008  1.00  0.00           H  
+ATOM   2460  HE3 LYS A 188A     -7.046  17.303   9.215  1.00  0.00           H  
+ATOM   2461  HE2 LYS A 188A     -6.296  17.738  10.731  1.00  0.00           H  
+ATOM   2462  HZ1 LYS A 188A     -5.870  19.390   9.041  1.00  0.00           H  
+ATOM   2463  HZ2 LYS A 188A     -7.482  19.653   8.813  1.00  0.00           H  
+ATOM   2464  HZ3 LYS A 188A     -6.774  20.064  10.245  1.00  0.00           H  
+ATOM   2465  N   ASP A 189      -6.318  13.364  13.947  1.00 16.98           N  
+ATOM   2466  CA  ASP A 189      -5.388  12.917  14.992  1.00 15.98           C  
+ATOM   2467  C   ASP A 189      -4.566  11.692  14.572  1.00 15.35           C  
+ATOM   2468  O   ASP A 189      -4.848  11.060  13.554  1.00 14.77           O  
+ATOM   2469  CB  ASP A 189      -6.231  12.558  16.228  1.00 15.13           C  
+ATOM   2470  CG  ASP A 189      -5.411  12.194  17.450  1.00 14.67           C  
+ATOM   2471  OD1 ASP A 189      -4.277  12.690  17.622  1.00 20.60           O  
+ATOM   2472  OD2 ASP A 189      -5.948  11.430  18.275  1.00 17.29           O1-
+ATOM   2473  H   ASP A 189      -6.387  12.826  13.095  1.00  0.00           H  
+ATOM   2474  HA  ASP A 189      -4.712  13.734  15.244  1.00  0.00           H  
+ATOM   2475  HB3 ASP A 189      -6.899  11.733  15.982  1.00  0.00           H  
+ATOM   2476  HB2 ASP A 189      -6.890  13.392  16.470  1.00  0.00           H  
+ATOM   2477  N   SER A 190      -3.500  11.415  15.319  1.00 11.42           N  
+ATOM   2478  CA  SER A 190      -2.680  10.238  15.086  1.00  8.20           C  
+ATOM   2479  C   SER A 190      -3.462   9.118  15.776  1.00 10.19           C  
+ATOM   2480  O   SER A 190      -4.348   9.387  16.587  1.00 10.47           O  
+ATOM   2481  OG  SER A 190      -1.390  10.808  17.085  1.00 14.76           O  
+ATOM   2482  CB  SER A 190      -1.299  10.405  15.728  1.00  9.75           C  
+ATOM   2483  H   SER A 190      -3.239  12.032  16.075  1.00  0.00           H  
+ATOM   2484  HA  SER A 190      -2.586  10.040  14.018  1.00  0.00           H  
+ATOM   2485  HB2 SER A 190      -0.726  11.144  15.168  1.00  0.00           H  
+ATOM   2486  HB3 SER A 190      -0.754   9.463  15.665  1.00  0.00           H  
+ATOM   2487  HG  SER A 190      -0.508  10.902  17.451  1.00  0.00           H  
+ATOM   2488  N   CYS A 191      -3.091   7.871  15.537  1.00 12.00           N  
+ATOM   2489  CA  CYS A 191      -3.819   6.760  16.131  1.00 14.24           C  
+ATOM   2490  C   CYS A 191      -2.880   5.553  16.243  1.00 14.40           C  
+ATOM   2491  O   CYS A 191      -1.703   5.660  15.903  1.00 15.27           O  
+ATOM   2492  CB  CYS A 191      -5.027   6.454  15.238  1.00 15.37           C  
+ATOM   2493  SG  CYS A 191      -6.355   5.441  15.963  1.00 18.23           S  
+ATOM   2494  H   CYS A 191      -2.298   7.686  14.939  1.00  0.00           H  
+ATOM   2495  HA  CYS A 191      -4.165   7.043  17.125  1.00  0.00           H  
+ATOM   2496  HB3 CYS A 191      -4.682   5.986  14.316  1.00  0.00           H  
+ATOM   2497  HB2 CYS A 191      -5.449   7.390  14.873  1.00  0.00           H  
+ATOM   2498  N   GLN A 192      -3.390   4.419  16.713  1.00 13.12           N  
+ATOM   2499  CA  GLN A 192      -2.572   3.217  16.850  1.00 17.52           C  
+ATOM   2500  C   GLN A 192      -1.859   2.911  15.545  1.00 14.62           C  
+ATOM   2501  O   GLN A 192      -2.453   3.040  14.465  1.00 15.67           O  
+ATOM   2502  NE2 GLN A 192      -4.512  -0.120  19.390  1.00 44.94           N  
+ATOM   2503  CB  GLN A 192      -3.437   2.022  17.218  1.00 22.32           C  
+ATOM   2504  CG  GLN A 192      -4.094   2.116  18.569  1.00 34.67           C  
+ATOM   2505  CD  GLN A 192      -5.037   0.959  18.826  1.00 42.99           C  
+ATOM   2506  OE1 GLN A 192      -6.226   1.028  18.500  1.00 45.30           O  
+ATOM   2507  H   GLN A 192      -4.362   4.377  16.984  1.00  0.00           H  
+ATOM   2508  HA  GLN A 192      -1.831   3.376  17.633  1.00  0.00           H  
+ATOM   2509  HB3 GLN A 192      -2.836   1.114  17.171  1.00  0.00           H  
+ATOM   2510  HB2 GLN A 192      -4.201   1.881  16.454  1.00  0.00           H  
+ATOM   2511  HG3 GLN A 192      -4.644   3.054  18.640  1.00  0.00           H  
+ATOM   2512  HG2 GLN A 192      -3.328   2.138  19.344  1.00  0.00           H  
+ATOM   2513 HE21 GLN A 192      -5.094  -0.922  19.585  1.00  0.00           H  
+ATOM   2514 HE22 GLN A 192      -3.530  -0.140  19.625  1.00  0.00           H  
+ATOM   2515  N   GLY A 193      -0.603   2.486  15.645  1.00 12.45           N  
+ATOM   2516  CA  GLY A 193       0.178   2.173  14.460  1.00  9.99           C  
+ATOM   2517  C   GLY A 193       1.067   3.330  14.043  1.00 11.09           C  
+ATOM   2518  O   GLY A 193       2.008   3.158  13.263  1.00 10.22           O  
+ATOM   2519  H   GLY A 193      -0.178   2.376  16.555  1.00  0.00           H  
+ATOM   2520  HA2 GLY A 193      -0.493   1.918  13.640  1.00  0.00           H  
+ATOM   2521  HA3 GLY A 193       0.793   1.294  14.653  1.00  0.00           H  
+ATOM   2522  N   ASP A 194       0.695   4.527  14.491  1.00 10.33           N  
+ATOM   2523  CA  ASP A 194       1.441   5.747  14.218  1.00  8.63           C  
+ATOM   2524  C   ASP A 194       2.508   5.921  15.286  1.00  9.99           C  
+ATOM   2525  O   ASP A 194       3.496   6.636  15.082  1.00  8.69           O  
+ATOM   2526  CB  ASP A 194       0.509   6.962  14.236  1.00 10.76           C  
+ATOM   2527  CG  ASP A 194      -0.423   7.003  13.043  1.00 11.75           C  
+ATOM   2528  OD1 ASP A 194      -0.003   6.607  11.942  1.00 16.50           O  
+ATOM   2529  OD2 ASP A 194      -1.575   7.453  13.199  1.00 12.05           O1-
+ATOM   2530  H   ASP A 194      -0.141   4.620  15.049  1.00  0.00           H  
+ATOM   2531  HA  ASP A 194       1.916   5.670  13.240  1.00  0.00           H  
+ATOM   2532  HB3 ASP A 194       1.104   7.875  14.262  1.00  0.00           H  
+ATOM   2533  HB2 ASP A 194      -0.078   6.954  15.154  1.00  0.00           H  
+ATOM   2534  N   SER A 195       2.309   5.250  16.418  1.00  6.14           N  
+ATOM   2535  CA  SER A 195       3.231   5.313  17.540  1.00  8.40           C  
+ATOM   2536  C   SER A 195       4.684   5.231  17.108  1.00 10.45           C  
+ATOM   2537  O   SER A 195       5.036   4.465  16.213  1.00 15.75           O  
+ATOM   2538  OG  SER A 195       1.655   4.479  19.127  1.00 10.23           O  
+ATOM   2539  CB  SER A 195       2.902   4.208  18.527  1.00  9.03           C  
+ATOM   2540  H   SER A 195       1.491   4.668  16.523  1.00  0.00           H  
+ATOM   2541  HA  SER A 195       3.083   6.268  18.043  1.00  0.00           H  
+ATOM   2542  HB3 SER A 195       3.673   4.166  19.296  1.00  0.00           H  
+ATOM   2543  HB2 SER A 195       2.852   3.254  18.001  1.00  0.00           H  
+ATOM   2544  HG  SER A 195       1.442   3.783  19.753  1.00  0.00           H  
+ATOM   2545  N   GLY A 196       5.516   6.059  17.731  1.00  9.47           N  
+ATOM   2546  CA  GLY A 196       6.922   6.109  17.395  1.00  6.00           C  
+ATOM   2547  C   GLY A 196       7.181   7.125  16.300  1.00  7.19           C  
+ATOM   2548  O   GLY A 196       8.250   7.731  16.253  1.00  7.12           O  
+ATOM   2549  H   GLY A 196       5.170   6.671  18.456  1.00  0.00           H  
+ATOM   2550  HA2 GLY A 196       7.251   5.125  17.062  1.00  0.00           H  
+ATOM   2551  HA3 GLY A 196       7.498   6.376  18.281  1.00  0.00           H  
+ATOM   2552  N   GLY A 197       6.176   7.354  15.455  1.00  8.14           N  
+ATOM   2553  CA  GLY A 197       6.303   8.284  14.345  1.00  9.44           C  
+ATOM   2554  C   GLY A 197       6.732   9.691  14.704  1.00 11.79           C  
+ATOM   2555  O   GLY A 197       6.562  10.132  15.848  1.00 13.91           O  
+ATOM   2556  H   GLY A 197       5.295   6.875  15.576  1.00  0.00           H  
+ATOM   2557  HA2 GLY A 197       5.360   8.324  13.799  1.00  0.00           H  
+ATOM   2558  HA3 GLY A 197       6.995   7.874  13.610  1.00  0.00           H  
+ATOM   2559  N   PRO A 198       7.225  10.452  13.718  1.00 12.23           N  
+ATOM   2560  CA  PRO A 198       7.680  11.825  13.936  1.00 11.14           C  
+ATOM   2561  C   PRO A 198       6.594  12.884  14.059  1.00 13.30           C  
+ATOM   2562  O   PRO A 198       5.437  12.680  13.679  1.00 16.64           O  
+ATOM   2563  CG  PRO A 198       7.793  11.348  11.633  1.00 11.15           C  
+ATOM   2564  CD  PRO A 198       7.436  10.041  12.316  1.00  9.97           C  
+ATOM   2565  CB  PRO A 198       8.539  12.086  12.700  1.00 10.78           C  
+ATOM   2566  HA  PRO A 198       8.312  11.856  14.824  1.00  0.00           H  
+ATOM   2567  HB3 PRO A 198       9.517  11.625  12.839  1.00  0.00           H  
+ATOM   2568  HB2 PRO A 198       8.527  13.152  12.474  1.00  0.00           H  
+ATOM   2569  HG3 PRO A 198       8.465  11.146  10.799  1.00  0.00           H  
+ATOM   2570  HG2 PRO A 198       6.878  11.890  11.394  1.00  0.00           H  
+ATOM   2571  HD2 PRO A 198       6.498   9.666  11.906  1.00  0.00           H  
+ATOM   2572  HD3 PRO A 198       8.289   9.364  12.264  1.00  0.00           H  
+ATOM   2573  N   VAL A 199       7.001  14.004  14.646  1.00 12.37           N  
+ATOM   2574  CA  VAL A 199       6.187  15.197  14.822  1.00 10.88           C  
+ATOM   2575  C   VAL A 199       7.228  16.256  14.491  1.00 11.22           C  
+ATOM   2576  O   VAL A 199       8.084  16.582  15.316  1.00 12.43           O  
+ATOM   2577  CG1 VAL A 199       5.084  16.756  16.454  1.00  7.77           C  
+ATOM   2578  CG2 VAL A 199       4.667  14.326  16.622  1.00 10.36           C  
+ATOM   2579  CB  VAL A 199       5.697  15.379  16.279  1.00 12.17           C  
+ATOM   2580  H   VAL A 199       7.941  14.070  15.011  1.00  0.00           H  
+ATOM   2581  HA  VAL A 199       5.356  15.220  14.116  1.00  0.00           H  
+ATOM   2582  HB  VAL A 199       6.546  15.279  16.955  1.00  0.00           H  
+ATOM   2583 HG11 VAL A 199       4.742  16.874  17.482  1.00  0.00           H  
+ATOM   2584 HG12 VAL A 199       5.831  17.518  16.230  1.00  0.00           H  
+ATOM   2585 HG13 VAL A 199       4.238  16.867  15.776  1.00  0.00           H  
+ATOM   2586 HG21 VAL A 199       4.331  14.466  17.650  1.00  0.00           H  
+ATOM   2587 HG22 VAL A 199       3.816  14.416  15.947  1.00  0.00           H  
+ATOM   2588 HG23 VAL A 199       5.110  13.336  16.517  1.00  0.00           H  
+ATOM   2589  N   VAL A 200       7.225  16.701  13.244  1.00 10.84           N  
+ATOM   2590  CA  VAL A 200       8.195  17.680  12.775  1.00 10.73           C  
+ATOM   2591  C   VAL A 200       7.646  19.091  12.736  1.00 14.57           C  
+ATOM   2592  O   VAL A 200       6.634  19.355  12.082  1.00 15.94           O  
+ATOM   2593  CB  VAL A 200       8.721  17.289  11.382  1.00  8.31           C  
+ATOM   2594  CG1 VAL A 200       9.668  18.335  10.849  1.00 14.02           C  
+ATOM   2595  CG2 VAL A 200       9.417  15.955  11.467  1.00  7.86           C  
+ATOM   2596  H   VAL A 200       6.536  16.361  12.588  1.00  0.00           H  
+ATOM   2597  HA  VAL A 200       9.039  17.670  13.465  1.00  0.00           H  
+ATOM   2598  HB  VAL A 200       7.876  17.201  10.700  1.00  0.00           H  
+ATOM   2599 HG11 VAL A 200      10.025  18.035   9.864  1.00  0.00           H  
+ATOM   2600 HG12 VAL A 200       9.149  19.290  10.771  1.00  0.00           H  
+ATOM   2601 HG13 VAL A 200      10.516  18.437  11.526  1.00  0.00           H  
+ATOM   2602 HG21 VAL A 200       9.790  15.676  10.482  1.00  0.00           H  
+ATOM   2603 HG22 VAL A 200      10.251  16.024  12.165  1.00  0.00           H  
+ATOM   2604 HG23 VAL A 200       8.713  15.199  11.816  1.00  0.00           H  
+ATOM   2605  N   CYS A 201       8.325  19.993  13.437  1.00 16.15           N  
+ATOM   2606  CA  CYS A 201       7.925  21.392  13.493  1.00 21.07           C  
+ATOM   2607  C   CYS A 201       9.120  22.214  13.047  1.00 24.30           C  
+ATOM   2608  O   CYS A 201      10.207  22.085  13.607  1.00 29.86           O  
+ATOM   2609  SG  CYS A 201       6.621  20.480  15.806  1.00 17.09           S  
+ATOM   2610  CB  CYS A 201       7.537  21.778  14.919  1.00 18.39           C  
+ATOM   2611  H   CYS A 201       9.148  19.716  13.954  1.00  0.00           H  
+ATOM   2612  HA  CYS A 201       7.085  21.564  12.821  1.00  0.00           H  
+ATOM   2613  HB2 CYS A 201       6.941  22.690  14.897  1.00  0.00           H  
+ATOM   2614  HB3 CYS A 201       8.435  22.035  15.481  1.00  0.00           H  
+ATOM   2615  N   SER A 202       8.943  22.992  11.986  1.00 27.33           N  
+ATOM   2616  CA  SER A 202      10.017  23.829  11.454  1.00 28.55           C  
+ATOM   2617  C   SER A 202      11.277  23.036  11.121  1.00 24.68           C  
+ATOM   2618  O   SER A 202      12.392  23.452  11.431  1.00 26.01           O  
+ATOM   2619  CB  SER A 202      10.346  24.967  12.423  1.00 31.42           C  
+ATOM   2620  OG  SER A 202       9.193  25.751  12.679  1.00 44.60           O  
+ATOM   2621  H   SER A 202       8.046  23.017  11.522  1.00  0.00           H  
+ATOM   2622  HA  SER A 202       9.657  24.278  10.529  1.00  0.00           H  
+ATOM   2623  HB2 SER A 202      11.125  25.597  11.993  1.00  0.00           H  
+ATOM   2624  HB3 SER A 202      10.717  24.551  13.359  1.00  0.00           H  
+ATOM   2625  HG  SER A 202       9.416  26.459  13.287  1.00  0.00           H  
+ATOM   2626  N   GLY A 203      11.089  21.878  10.504  1.00 23.09           N  
+ATOM   2627  CA  GLY A 203      12.221  21.062  10.119  1.00 18.84           C  
+ATOM   2628  C   GLY A 203      12.985  20.440  11.264  1.00 17.38           C  
+ATOM   2629  O   GLY A 203      14.058  19.890  11.048  1.00 19.14           O  
+ATOM   2630  H   GLY A 203      10.152  21.561  10.300  1.00  0.00           H  
+ATOM   2631  HA2 GLY A 203      12.903  21.656   9.511  1.00  0.00           H  
+ATOM   2632  HA3 GLY A 203      11.886  20.277   9.441  1.00  0.00           H  
+ATOM   2633  N   LYS A 204      12.430  20.499  12.469  1.00 15.44           N  
+ATOM   2634  CA  LYS A 204      13.082  19.915  13.632  1.00 14.91           C  
+ATOM   2635  C   LYS A 204      12.144  18.883  14.222  1.00 13.56           C  
+ATOM   2636  O   LYS A 204      10.952  19.154  14.368  1.00 16.92           O  
+ATOM   2637  NZ  LYS A 204      17.854  22.378  13.233  1.00 44.09           N1+
+ATOM   2638  CB  LYS A 204      13.355  20.987  14.690  1.00 17.26           C  
+ATOM   2639  CG  LYS A 204      14.197  22.154  14.216  1.00 21.58           C  
+ATOM   2640  CD  LYS A 204      15.598  21.702  13.875  1.00 27.60           C  
+ATOM   2641  CE  LYS A 204      16.473  22.869  13.473  1.00 30.05           C  
+ATOM   2642  H   LYS A 204      11.538  20.956  12.592  1.00  0.00           H  
+ATOM   2643  HA  LYS A 204      14.017  19.440  13.334  1.00  0.00           H  
+ATOM   2644  HB3 LYS A 204      13.832  20.526  15.555  1.00  0.00           H  
+ATOM   2645  HB2 LYS A 204      12.407  21.360  15.078  1.00  0.00           H  
+ATOM   2646  HG3 LYS A 204      14.240  22.912  14.998  1.00  0.00           H  
+ATOM   2647  HG2 LYS A 204      13.735  22.601  13.335  1.00  0.00           H  
+ATOM   2648  HD3 LYS A 204      15.558  20.981  13.059  1.00  0.00           H  
+ATOM   2649  HD2 LYS A 204      16.037  21.199  14.737  1.00  0.00           H  
+ATOM   2650  HE3 LYS A 204      16.484  23.607  14.275  1.00  0.00           H  
+ATOM   2651  HE2 LYS A 204      16.083  23.317  12.559  1.00  0.00           H  
+ATOM   2652  HZ1 LYS A 204      18.445  23.152  12.964  1.00  0.00           H  
+ATOM   2653  HZ2 LYS A 204      18.214  21.958  14.078  1.00  0.00           H  
+ATOM   2654  HZ3 LYS A 204      17.843  21.690  12.494  1.00  0.00           H  
+ATOM   2655  N   LEU A 209      12.663  17.701  14.536  1.00 11.08           N  
+ATOM   2656  CA  LEU A 209      11.853  16.649  15.140  1.00  9.99           C  
+ATOM   2657  C   LEU A 209      11.521  17.120  16.550  1.00 12.13           C  
+ATOM   2658  O   LEU A 209      12.370  17.046  17.442  1.00 11.93           O  
+ATOM   2659  CB  LEU A 209      12.638  15.339  15.216  1.00 10.02           C  
+ATOM   2660  CG  LEU A 209      11.909  14.148  15.845  1.00 11.39           C  
+ATOM   2661  CD1 LEU A 209      10.760  13.698  14.959  1.00  6.00           C  
+ATOM   2662  CD2 LEU A 209      12.875  13.014  16.050  1.00  9.62           C  
+ATOM   2663  H   LEU A 209      13.639  17.515  14.357  1.00  0.00           H  
+ATOM   2664  HA  LEU A 209      10.937  16.505  14.567  1.00  0.00           H  
+ATOM   2665  HB3 LEU A 209      13.573  15.511  15.750  1.00  0.00           H  
+ATOM   2666  HB2 LEU A 209      12.978  15.065  14.217  1.00  0.00           H  
+ATOM   2667  HG  LEU A 209      11.510  14.450  16.813  1.00  0.00           H  
+ATOM   2668 HD11 LEU A 209      10.254  12.851  15.422  1.00  0.00           H  
+ATOM   2669 HD12 LEU A 209      10.054  14.519  14.834  1.00  0.00           H  
+ATOM   2670 HD13 LEU A 209      11.147  13.401  13.984  1.00  0.00           H  
+ATOM   2671 HD21 LEU A 209      12.353  12.168  16.498  1.00  0.00           H  
+ATOM   2672 HD22 LEU A 209      13.294  12.715  15.089  1.00  0.00           H  
+ATOM   2673 HD23 LEU A 209      13.679  13.336  16.712  1.00  0.00           H  
+ATOM   2674  N   GLN A 210      10.295  17.604  16.746  1.00 12.97           N  
+ATOM   2675  CA  GLN A 210       9.861  18.114  18.043  1.00 14.22           C  
+ATOM   2676  C   GLN A 210       9.188  17.095  18.949  1.00 15.36           C  
+ATOM   2677  O   GLN A 210       9.205  17.245  20.172  1.00 19.07           O  
+ATOM   2678  CG  GLN A 210       9.603  20.596  17.433  1.00 17.45           C  
+ATOM   2679  CD  GLN A 210      10.626  21.131  18.430  1.00 17.66           C  
+ATOM   2680  OE1 GLN A 210      11.372  22.056  18.119  1.00 17.02           O  
+ATOM   2681  NE2 GLN A 210      10.673  20.552  19.622  1.00 16.97           N  
+ATOM   2682  CB  GLN A 210       8.925  19.311  17.872  1.00 13.28           C  
+ATOM   2683  H   GLN A 210       9.633  17.626  15.984  1.00  0.00           H  
+ATOM   2684  HA  GLN A 210      10.750  18.471  18.563  1.00  0.00           H  
+ATOM   2685  HB3 GLN A 210       8.390  19.486  18.805  1.00  0.00           H  
+ATOM   2686  HB2 GLN A 210       8.140  19.056  17.160  1.00  0.00           H  
+ATOM   2687  HG3 GLN A 210       8.847  21.358  17.247  1.00  0.00           H  
+ATOM   2688  HG2 GLN A 210      10.086  20.438  16.469  1.00  0.00           H  
+ATOM   2689 HE21 GLN A 210      11.335  20.874  20.314  1.00  0.00           H  
+ATOM   2690 HE22 GLN A 210      10.047  19.789  19.838  1.00  0.00           H  
+ATOM   2691  N   GLY A 211       8.565  16.081  18.362  1.00 15.52           N  
+ATOM   2692  CA  GLY A 211       7.895  15.080  19.168  1.00 15.75           C  
+ATOM   2693  C   GLY A 211       7.826  13.690  18.565  1.00 14.14           C  
+ATOM   2694  O   GLY A 211       8.218  13.470  17.416  1.00 10.45           O  
+ATOM   2695  H   GLY A 211       8.558  16.007  17.355  1.00  0.00           H  
+ATOM   2696  HA3 GLY A 211       6.887  15.422  19.401  1.00  0.00           H  
+ATOM   2697  HA2 GLY A 211       8.374  15.025  20.145  1.00  0.00           H  
+ATOM   2698  N   ILE A 212       7.333  12.751  19.369  1.00 10.64           N  
+ATOM   2699  CA  ILE A 212       7.175  11.360  18.969  1.00  9.01           C  
+ATOM   2700  C   ILE A 212       5.742  10.990  19.317  1.00 11.42           C  
+ATOM   2701  O   ILE A 212       5.256  11.335  20.404  1.00 10.56           O  
+ATOM   2702  CB  ILE A 212       8.103  10.426  19.781  1.00 11.48           C  
+ATOM   2703  CG1 ILE A 212       9.550  10.903  19.704  1.00  7.40           C  
+ATOM   2704  CG2 ILE A 212       8.005   8.996  19.264  1.00 11.79           C  
+ATOM   2705  CD1 ILE A 212      10.495  10.074  20.525  1.00  8.10           C  
+ATOM   2706  H   ILE A 212       7.047  12.989  20.308  1.00  0.00           H  
+ATOM   2707  HA  ILE A 212       7.353  11.245  17.900  1.00  0.00           H  
+ATOM   2708  HB  ILE A 212       7.786  10.442  20.824  1.00  0.00           H  
+ATOM   2709 HG13 ILE A 212       9.606  11.942  20.027  1.00  0.00           H  
+ATOM   2710 HG12 ILE A 212       9.877  10.901  18.664  1.00  0.00           H  
+ATOM   2711 HG21 ILE A 212       8.664   8.353  19.847  1.00  0.00           H  
+ATOM   2712 HG22 ILE A 212       6.978   8.644  19.359  1.00  0.00           H  
+ATOM   2713 HG23 ILE A 212       8.303   8.967  18.216  1.00  0.00           H  
+ATOM   2714 HD11 ILE A 212      11.506  10.468  20.425  1.00  0.00           H  
+ATOM   2715 HD12 ILE A 212      10.194  10.109  21.572  1.00  0.00           H  
+ATOM   2716 HD13 ILE A 212      10.472   9.042  20.175  1.00  0.00           H  
+ATOM   2717  N   VAL A 213       5.053  10.328  18.393  1.00  6.59           N  
+ATOM   2718  CA  VAL A 213       3.681   9.920  18.643  1.00 10.88           C  
+ATOM   2719  C   VAL A 213       3.711   8.925  19.812  1.00 13.45           C  
+ATOM   2720  O   VAL A 213       4.370   7.880  19.743  1.00 15.40           O  
+ATOM   2721  CB  VAL A 213       3.030   9.306  17.372  1.00 10.46           C  
+ATOM   2722  CG1 VAL A 213       1.564   8.975  17.624  1.00  7.34           C  
+ATOM   2723  CG2 VAL A 213       3.142  10.276  16.205  1.00  6.00           C  
+ATOM   2724  H   VAL A 213       5.483  10.104  17.507  1.00  0.00           H  
+ATOM   2725  HA  VAL A 213       3.105  10.795  18.943  1.00  0.00           H  
+ATOM   2726  HB  VAL A 213       3.558   8.387  17.116  1.00  0.00           H  
+ATOM   2727 HG11 VAL A 213       1.127   8.546  16.722  1.00  0.00           H  
+ATOM   2728 HG12 VAL A 213       1.488   8.257  18.440  1.00  0.00           H  
+ATOM   2729 HG13 VAL A 213       1.026   9.885  17.890  1.00  0.00           H  
+ATOM   2730 HG21 VAL A 213       2.683   9.835  15.320  1.00  0.00           H  
+ATOM   2731 HG22 VAL A 213       2.631  11.206  16.454  1.00  0.00           H  
+ATOM   2732 HG23 VAL A 213       4.193  10.483  16.003  1.00  0.00           H  
+ATOM   2733  N   SER A 214       3.014   9.273  20.891  1.00 14.90           N  
+ATOM   2734  CA  SER A 214       2.990   8.452  22.091  1.00 13.63           C  
+ATOM   2735  C   SER A 214       1.626   7.859  22.421  1.00 14.91           C  
+ATOM   2736  O   SER A 214       1.417   6.654  22.247  1.00 16.10           O  
+ATOM   2737  CB  SER A 214       3.530   9.260  23.281  1.00 15.93           C  
+ATOM   2738  OG  SER A 214       3.635   8.484  24.464  1.00 13.57           O  
+ATOM   2739  H   SER A 214       2.480  10.130  20.893  1.00  0.00           H  
+ATOM   2740  HA  SER A 214       3.674   7.619  21.928  1.00  0.00           H  
+ATOM   2741  HB3 SER A 214       2.878  10.114  23.465  1.00  0.00           H  
+ATOM   2742  HB2 SER A 214       4.508   9.668  23.028  1.00  0.00           H  
+ATOM   2743  HG  SER A 214       3.975   9.030  25.176  1.00  0.00           H  
+ATOM   2744  N   TRP A 215       0.692   8.681  22.892  1.00 14.43           N  
+ATOM   2745  CA  TRP A 215      -0.626   8.160  23.258  1.00 14.62           C  
+ATOM   2746  C   TRP A 215      -1.756   9.156  23.104  1.00 13.83           C  
+ATOM   2747  O   TRP A 215      -1.586  10.236  22.539  1.00 15.83           O  
+ATOM   2748  CZ2 TRP A 215      -1.261  10.874  28.496  1.00 16.16           C  
+ATOM   2749  CZ3 TRP A 215      -3.336   9.842  27.791  1.00 17.91           C  
+ATOM   2750  CH2 TRP A 215      -2.617  10.713  28.628  1.00 15.84           C  
+ATOM   2751  CB  TRP A 215      -0.615   7.628  24.697  1.00 12.14           C  
+ATOM   2752  CG  TRP A 215      -0.352   8.672  25.755  1.00 13.55           C  
+ATOM   2753  CD1 TRP A 215       0.857   9.216  26.096  1.00 10.74           C  
+ATOM   2754  CD2 TRP A 215      -1.315   9.252  26.641  1.00 10.91           C  
+ATOM   2755  NE1 TRP A 215       0.703  10.092  27.147  1.00 12.24           N  
+ATOM   2756  CE2 TRP A 215      -0.618  10.136  27.498  1.00 11.53           C  
+ATOM   2757  CE3 TRP A 215      -2.697   9.111  26.796  1.00 12.45           C  
+ATOM   2758  H   TRP A 215       0.892   9.665  22.997  1.00  0.00           H  
+ATOM   2759  HA  TRP A 215      -0.840   7.318  22.599  1.00  0.00           H  
+ATOM   2760  HB2 TRP A 215       0.126   6.833  24.782  1.00  0.00           H  
+ATOM   2761  HB3 TRP A 215      -1.564   7.133  24.906  1.00  0.00           H  
+ATOM   2762  HD1 TRP A 215       1.748   8.933  25.556  1.00  0.00           H  
+ATOM   2763  HE1 TRP A 215       1.506  10.574  27.524  1.00  0.00           H  
+ATOM   2764  HE3 TRP A 215      -3.248   8.444  26.149  1.00  0.00           H  
+ATOM   2765  HZ2 TRP A 215      -0.691  11.540  29.127  1.00  0.00           H  
+ATOM   2766  HZ3 TRP A 215      -4.403   9.746  27.931  1.00  0.00           H  
+ATOM   2767  HH2 TRP A 215      -3.155  11.262  29.387  1.00  0.00           H  
+ATOM   2768  N   GLY A 216      -2.920   8.777  23.613  1.00 16.02           N  
+ATOM   2769  CA  GLY A 216      -4.086   9.629  23.539  1.00 14.84           C  
+ATOM   2770  C   GLY A 216      -5.279   8.797  23.930  1.00 15.56           C  
+ATOM   2771  O   GLY A 216      -5.212   7.565  23.887  1.00 17.06           O  
+ATOM   2772  H   GLY A 216      -3.005   7.877  24.064  1.00  0.00           H  
+ATOM   2773  HA3 GLY A 216      -4.211   9.984  22.516  1.00  0.00           H  
+ATOM   2774  HA2 GLY A 216      -3.976  10.457  24.240  1.00  0.00           H  
+ATOM   2775  N   SER A 217      -6.345   9.456  24.360  1.00 11.66           N  
+ATOM   2776  CA  SER A 217      -7.553   8.754  24.746  1.00 12.51           C  
+ATOM   2777  C   SER A 217      -8.320   8.492  23.457  1.00 13.77           C  
+ATOM   2778  O   SER A 217      -8.941   9.397  22.898  1.00 18.73           O  
+ATOM   2779  CB  SER A 217      -8.363   9.608  25.711  1.00 11.76           C  
+ATOM   2780  OG  SER A 217      -9.358   8.842  26.357  1.00 24.22           O  
+ATOM   2781  H   SER A 217      -6.324  10.464  24.423  1.00  0.00           H  
+ATOM   2782  HA  SER A 217      -7.294   7.807  25.220  1.00  0.00           H  
+ATOM   2783  HB3 SER A 217      -8.832  10.426  25.165  1.00  0.00           H  
+ATOM   2784  HB2 SER A 217      -7.698  10.042  26.457  1.00  0.00           H  
+ATOM   2785  HG  SER A 217      -9.854   9.402  26.959  1.00  0.00           H  
+ATOM   2786  N   GLY A 219      -8.212   7.267  22.952  1.00 15.54           N  
+ATOM   2787  CA  GLY A 219      -8.874   6.911  21.714  1.00 11.58           C  
+ATOM   2788  C   GLY A 219      -8.170   7.568  20.541  1.00 15.47           C  
+ATOM   2789  O   GLY A 219      -6.948   7.769  20.558  1.00 14.42           O  
+ATOM   2790  H   GLY A 219      -7.662   6.569  23.433  1.00  0.00           H  
+ATOM   2791  HA2 GLY A 219      -9.911   7.244  21.748  1.00  0.00           H  
+ATOM   2792  HA3 GLY A 219      -8.853   5.828  21.590  1.00  0.00           H  
+ATOM   2793  N   CYS A 220      -8.939   7.904  19.515  1.00 15.87           N  
+ATOM   2794  CA  CYS A 220      -8.392   8.544  18.334  1.00 17.32           C  
+ATOM   2795  C   CYS A 220      -9.357   9.566  17.788  1.00 19.41           C  
+ATOM   2796  O   CYS A 220     -10.528   9.266  17.566  1.00 21.19           O  
+ATOM   2797  CB  CYS A 220      -8.099   7.508  17.262  1.00 17.47           C  
+ATOM   2798  SG  CYS A 220      -6.776   6.353  17.720  1.00 19.06           S  
+ATOM   2799  H   CYS A 220      -9.931   7.715  19.544  1.00  0.00           H  
+ATOM   2800  HA  CYS A 220      -7.462   9.045  18.603  1.00  0.00           H  
+ATOM   2801  HB3 CYS A 220      -7.833   8.013  16.334  1.00  0.00           H  
+ATOM   2802  HB2 CYS A 220      -9.008   6.948  17.042  1.00  0.00           H  
+ATOM   2803  N   ALA A 221      -8.865  10.787  17.614  1.00 19.87           N  
+ATOM   2804  CA  ALA A 221      -9.650  11.889  17.078  1.00 18.72           C  
+ATOM   2805  C   ALA A 221     -10.929  12.209  17.858  1.00 20.36           C  
+ATOM   2806  O   ALA A 221     -11.886  12.728  17.291  1.00 22.99           O  
+ATOM   2807  CB  ALA A 221      -9.959  11.636  15.601  1.00 15.06           C  
+ATOM   2808  H   ALA A 221      -7.905  10.984  17.858  1.00  0.00           H  
+ATOM   2809  HA  ALA A 221      -9.021  12.778  17.123  1.00  0.00           H  
+ATOM   2810  HB1 ALA A 221     -10.547  12.464  15.205  1.00  0.00           H  
+ATOM   2811  HB2 ALA A 221      -9.026  11.554  15.043  1.00  0.00           H  
+ATOM   2812  HB3 ALA A 221     -10.524  10.709  15.501  1.00  0.00           H  
+ATOM   2813  N   GLN A 221A    -10.944  11.914  19.154  1.00 21.73           N  
+ATOM   2814  CA  GLN A 221A    -12.108  12.208  19.978  1.00 24.43           C  
+ATOM   2815  C   GLN A 221A    -12.166  13.687  20.352  1.00 26.96           C  
+ATOM   2816  O   GLN A 221A    -11.150  14.385  20.344  1.00 25.09           O  
+ATOM   2817  NE2 GLN A 221A    -13.223   8.657  19.165  1.00 53.82           N  
+ATOM   2818  CB  GLN A 221A    -12.102  11.370  21.251  1.00 25.21           C  
+ATOM   2819  CG  GLN A 221A    -12.268   9.887  21.018  1.00 41.01           C  
+ATOM   2820  CD  GLN A 221A    -13.441   9.563  20.110  1.00 47.27           C  
+ATOM   2821  OE1 GLN A 221A    -14.530  10.125  20.253  1.00 55.66           O  
+ATOM   2822  H   GLN A 221A    -10.139  11.479  19.582  1.00  0.00           H  
+ATOM   2823  HA  GLN A 221A    -13.004  11.962  19.408  1.00  0.00           H  
+ATOM   2824  HB3 GLN A 221A    -12.889  11.721  21.918  1.00  0.00           H  
+ATOM   2825  HB2 GLN A 221A    -11.175  11.548  21.797  1.00  0.00           H  
+ATOM   2826  HG2 GLN A 221A    -12.401   9.383  21.975  1.00  0.00           H  
+ATOM   2827  HG3 GLN A 221A    -11.353   9.484  20.585  1.00  0.00           H  
+ATOM   2828 HE21 GLN A 221A    -13.966   8.400  18.531  1.00  0.00           H  
+ATOM   2829 HE22 GLN A 221A    -12.314   8.224  19.080  1.00  0.00           H  
+ATOM   2830  N   LYS A 222     -13.368  14.149  20.683  1.00 32.56           N  
+ATOM   2831  CA  LYS A 222     -13.624  15.537  21.074  1.00 33.74           C  
+ATOM   2832  C   LYS A 222     -12.908  15.840  22.391  1.00 29.84           C  
+ATOM   2833  O   LYS A 222     -13.037  15.094  23.352  1.00 31.14           O  
+ATOM   2834  CE  LYS A 222     -16.397  19.226  20.219  1.00 61.63           C  
+ATOM   2835  NZ  LYS A 222     -16.539  19.946  18.924  1.00 60.99           N1+
+ATOM   2836  CB  LYS A 222     -15.134  15.724  21.260  1.00 39.95           C  
+ATOM   2837  CG  LYS A 222     -15.611  17.155  21.404  1.00 50.09           C  
+ATOM   2838  CD  LYS A 222     -15.835  17.816  20.052  1.00 56.79           C  
+ATOM   2839  H   LYS A 222     -14.167  13.531  20.673  1.00  0.00           H  
+ATOM   2840  HA  LYS A 222     -13.263  16.210  20.296  1.00  0.00           H  
+ATOM   2841  HB3 LYS A 222     -15.464  15.146  22.123  1.00  0.00           H  
+ATOM   2842  HB2 LYS A 222     -15.660  15.251  20.430  1.00  0.00           H  
+ATOM   2843  HG2 LYS A 222     -14.876  17.727  21.970  1.00  0.00           H  
+ATOM   2844  HG3 LYS A 222     -16.540  17.172  21.974  1.00  0.00           H  
+ATOM   2845  HD3 LYS A 222     -16.530  17.215  19.465  1.00  0.00           H  
+ATOM   2846  HD2 LYS A 222     -14.890  17.864  19.510  1.00  0.00           H  
+ATOM   2847  HE3 LYS A 222     -15.748  19.798  20.882  1.00  0.00           H  
+ATOM   2848  HE2 LYS A 222     -17.368  19.173  20.712  1.00  0.00           H  
+ATOM   2849  HZ1 LYS A 222     -16.913  20.869  19.091  1.00  0.00           H  
+ATOM   2850  HZ2 LYS A 222     -15.635  20.025  18.481  1.00  0.00           H  
+ATOM   2851  HZ3 LYS A 222     -17.166  19.433  18.320  1.00  0.00           H  
+ATOM   2852  N   ASN A 223     -12.149  16.926  22.425  1.00 28.55           N  
+ATOM   2853  CA  ASN A 223     -11.418  17.343  23.623  1.00 32.73           C  
+ATOM   2854  C   ASN A 223     -10.408  16.321  24.145  1.00 33.82           C  
+ATOM   2855  O   ASN A 223     -10.071  16.318  25.332  1.00 34.99           O  
+ATOM   2856  OD1 ASN A 223     -12.915  19.976  24.136  1.00 48.23           O  
+ATOM   2857  ND2 ASN A 223     -14.619  18.508  24.257  1.00 47.95           N  
+ATOM   2858  CB  ASN A 223     -12.390  17.714  24.740  1.00 39.21           C  
+ATOM   2859  CG  ASN A 223     -13.333  18.830  24.348  1.00 45.34           C  
+ATOM   2860  H   ASN A 223     -12.057  17.504  21.602  1.00  0.00           H  
+ATOM   2861  HA  ASN A 223     -10.862  18.245  23.365  1.00  0.00           H  
+ATOM   2862  HB2 ASN A 223     -11.828  18.009  25.626  1.00  0.00           H  
+ATOM   2863  HB3 ASN A 223     -12.968  16.835  25.024  1.00  0.00           H  
+ATOM   2864 HD21 ASN A 223     -15.298  19.210  23.999  1.00  0.00           H  
+ATOM   2865 HD22 ASN A 223     -14.917  17.562  24.446  1.00  0.00           H  
+ATOM   2866  N   LYS A 224      -9.925  15.455  23.261  1.00 32.80           N  
+ATOM   2867  CA  LYS A 224      -8.941  14.442  23.624  1.00 26.66           C  
+ATOM   2868  C   LYS A 224      -7.878  14.374  22.532  1.00 22.99           C  
+ATOM   2869  O   LYS A 224      -7.846  13.433  21.731  1.00 22.81           O  
+ATOM   2870  NZ  LYS A 224     -10.444  13.461  28.701  1.00 55.20           N1+
+ATOM   2871  CB  LYS A 224      -9.611  13.079  23.794  1.00 30.55           C  
+ATOM   2872  CG  LYS A 224     -10.643  13.020  24.904  1.00 36.07           C  
+ATOM   2873  CD  LYS A 224     -10.030  13.347  26.254  1.00 42.15           C  
+ATOM   2874  CE  LYS A 224     -11.038  13.151  27.373  1.00 47.45           C  
+ATOM   2875  H   LYS A 224     -10.239  15.485  22.301  1.00  0.00           H  
+ATOM   2876  HA  LYS A 224      -8.468  14.726  24.564  1.00  0.00           H  
+ATOM   2877  HB3 LYS A 224      -8.848  12.321  23.970  1.00  0.00           H  
+ATOM   2878  HB2 LYS A 224     -10.076  12.785  22.853  1.00  0.00           H  
+ATOM   2879  HG3 LYS A 224     -11.083  12.023  24.937  1.00  0.00           H  
+ATOM   2880  HG2 LYS A 224     -11.446  13.725  24.690  1.00  0.00           H  
+ATOM   2881  HD3 LYS A 224      -9.684  14.381  26.255  1.00  0.00           H  
+ATOM   2882  HD2 LYS A 224      -9.167  12.704  26.426  1.00  0.00           H  
+ATOM   2883  HE3 LYS A 224     -11.392  12.120  27.366  1.00  0.00           H  
+ATOM   2884  HE2 LYS A 224     -11.900  13.796  27.202  1.00  0.00           H  
+ATOM   2885  HZ1 LYS A 224     -11.138  13.321  29.422  1.00  0.00           H  
+ATOM   2886  HZ2 LYS A 224      -9.657  12.851  28.869  1.00  0.00           H  
+ATOM   2887  HZ3 LYS A 224     -10.133  14.422  28.715  1.00  0.00           H  
+ATOM   2888  N   PRO A 225      -7.008  15.396  22.471  1.00 19.31           N  
+ATOM   2889  CA  PRO A 225      -5.928  15.487  21.485  1.00 17.70           C  
+ATOM   2890  C   PRO A 225      -4.820  14.481  21.755  1.00 17.39           C  
+ATOM   2891  O   PRO A 225      -4.780  13.854  22.817  1.00 16.97           O  
+ATOM   2892  CB  PRO A 225      -5.444  16.926  21.655  1.00 15.82           C  
+ATOM   2893  CG  PRO A 225      -5.628  17.163  23.101  1.00 15.38           C  
+ATOM   2894  CD  PRO A 225      -6.998  16.574  23.354  1.00 18.83           C  
+ATOM   2895  HA  PRO A 225      -6.326  15.343  20.481  1.00  0.00           H  
+ATOM   2896  HB3 PRO A 225      -6.099  17.594  21.095  1.00  0.00           H  
+ATOM   2897  HB2 PRO A 225      -4.382  16.979  21.415  1.00  0.00           H  
+ATOM   2898  HG3 PRO A 225      -5.659  18.236  23.288  1.00  0.00           H  
+ATOM   2899  HG2 PRO A 225      -4.884  16.592  23.656  1.00  0.00           H  
+ATOM   2900  HD2 PRO A 225      -7.062  16.246  24.391  1.00  0.00           H  
+ATOM   2901  HD3 PRO A 225      -7.759  17.279  23.020  1.00  0.00           H  
+ATOM   2902  N   GLY A 226      -3.917  14.330  20.793  1.00 14.95           N  
+ATOM   2903  CA  GLY A 226      -2.837  13.382  20.958  1.00 10.25           C  
+ATOM   2904  C   GLY A 226      -1.741  13.941  21.839  1.00  8.28           C  
+ATOM   2905  O   GLY A 226      -1.456  15.132  21.791  1.00  8.37           O  
+ATOM   2906  H   GLY A 226      -3.985  14.877  19.947  1.00  0.00           H  
+ATOM   2907  HA3 GLY A 226      -2.424  13.129  19.982  1.00  0.00           H  
+ATOM   2908  HA2 GLY A 226      -3.225  12.464  21.400  1.00  0.00           H  
+ATOM   2909  N   VAL A 227      -1.135  13.078  22.646  1.00 11.73           N  
+ATOM   2910  CA  VAL A 227      -0.045  13.462  23.536  1.00  6.93           C  
+ATOM   2911  C   VAL A 227       1.217  12.879  22.933  1.00  6.29           C  
+ATOM   2912  O   VAL A 227       1.246  11.709  22.553  1.00  6.00           O  
+ATOM   2913  CB  VAL A 227      -0.243  12.911  24.963  1.00  8.89           C  
+ATOM   2914  CG1 VAL A 227       0.852  13.450  25.883  1.00 10.10           C  
+ATOM   2915  CG2 VAL A 227      -1.621  13.294  25.489  1.00  6.00           C  
+ATOM   2916  H   VAL A 227      -1.425  12.111  22.660  1.00  0.00           H  
+ATOM   2917  HA  VAL A 227       0.034  14.549  23.571  1.00  0.00           H  
+ATOM   2918  HB  VAL A 227      -0.170  11.824  24.932  1.00  0.00           H  
+ATOM   2919 HG11 VAL A 227       0.707  13.058  26.890  1.00  0.00           H  
+ATOM   2920 HG12 VAL A 227       1.827  13.139  25.509  1.00  0.00           H  
+ATOM   2921 HG13 VAL A 227       0.803  14.539  25.907  1.00  0.00           H  
+ATOM   2922 HG21 VAL A 227      -1.748  12.899  26.497  1.00  0.00           H  
+ATOM   2923 HG22 VAL A 227      -1.713  14.380  25.510  1.00  0.00           H  
+ATOM   2924 HG23 VAL A 227      -2.388  12.877  24.836  1.00  0.00           H  
+ATOM   2925  N   TYR A 228       2.257  13.698  22.844  1.00  8.97           N  
+ATOM   2926  CA  TYR A 228       3.515  13.299  22.246  1.00  8.74           C  
+ATOM   2927  C   TYR A 228       4.700  13.505  23.180  1.00 10.18           C  
+ATOM   2928  O   TYR A 228       4.645  14.335  24.088  1.00 13.27           O  
+ATOM   2929  CB  TYR A 228       3.707  14.094  20.951  1.00  8.42           C  
+ATOM   2930  CG  TYR A 228       2.541  13.964  19.996  1.00  6.00           C  
+ATOM   2931  CD1 TYR A 228       1.446  14.814  20.080  1.00  6.49           C  
+ATOM   2932  CD2 TYR A 228       2.510  12.952  19.046  1.00 13.02           C  
+ATOM   2933  CE1 TYR A 228       0.342  14.656  19.238  1.00  6.72           C  
+ATOM   2934  CE2 TYR A 228       1.409  12.782  18.197  1.00 13.72           C  
+ATOM   2935  CZ  TYR A 228       0.336  13.636  18.302  1.00  9.37           C  
+ATOM   2936  OH  TYR A 228      -0.730  13.464  17.468  1.00 13.85           O  
+ATOM   2937  H   TYR A 228       2.190  14.640  23.201  1.00  0.00           H  
+ATOM   2938  HA  TYR A 228       3.456  12.240  21.994  1.00  0.00           H  
+ATOM   2939  HB2 TYR A 228       4.620  13.763  20.455  1.00  0.00           H  
+ATOM   2940  HB3 TYR A 228       3.862  15.146  21.192  1.00  0.00           H  
+ATOM   2941  HD1 TYR A 228       1.438  15.614  20.805  1.00  0.00           H  
+ATOM   2942  HD2 TYR A 228       3.346  12.275  18.950  1.00  0.00           H  
+ATOM   2943  HE1 TYR A 228      -0.500  15.327  19.320  1.00  0.00           H  
+ATOM   2944  HE2 TYR A 228       1.407  11.985  17.468  1.00  0.00           H  
+ATOM   2945  HH  TYR A 228      -0.566  12.716  16.889  1.00  0.00           H  
+ATOM   2946  N   THR A 229       5.762  12.736  22.957  1.00 11.19           N  
+ATOM   2947  CA  THR A 229       6.968  12.836  23.771  1.00 13.36           C  
+ATOM   2948  C   THR A 229       7.765  14.074  23.377  1.00 12.92           C  
+ATOM   2949  O   THR A 229       8.199  14.198  22.229  1.00 13.41           O  
+ATOM   2950  CB  THR A 229       7.884  11.618  23.597  1.00  9.84           C  
+ATOM   2951  OG1 THR A 229       7.117  10.411  23.706  1.00 12.28           O  
+ATOM   2952  CG2 THR A 229       8.963  11.634  24.659  1.00  7.33           C  
+ATOM   2953  H   THR A 229       5.747  12.060  22.207  1.00  0.00           H  
+ATOM   2954  HA  THR A 229       6.682  12.917  24.820  1.00  0.00           H  
+ATOM   2955  HB  THR A 229       8.350  11.658  22.612  1.00  0.00           H  
+ATOM   2956  HG1 THR A 229       7.695   9.653  23.596  1.00  0.00           H  
+ATOM   2957 HG21 THR A 229       9.612  10.767  24.532  1.00  0.00           H  
+ATOM   2958 HG22 THR A 229       9.553  12.546  24.564  1.00  0.00           H  
+ATOM   2959 HG23 THR A 229       8.502  11.601  25.646  1.00  0.00           H  
+ATOM   2960  N   LYS A 230       7.992  14.955  24.345  1.00  9.51           N  
+ATOM   2961  CA  LYS A 230       8.719  16.193  24.126  1.00  9.28           C  
+ATOM   2962  C   LYS A 230      10.207  15.908  23.897  1.00 11.83           C  
+ATOM   2963  O   LYS A 230      10.994  15.880  24.842  1.00 15.93           O  
+ATOM   2964  CB  LYS A 230       8.515  17.093  25.341  1.00  8.81           C  
+ATOM   2965  CG  LYS A 230       8.700  18.565  25.088  1.00 14.74           C  
+ATOM   2966  CD  LYS A 230       8.229  19.358  26.287  1.00 20.82           C  
+ATOM   2967  CE  LYS A 230       8.405  20.836  26.057  1.00 28.01           C  
+ATOM   2968  NZ  LYS A 230       7.877  21.619  27.200  1.00 39.55           N1+
+ATOM   2969  H   LYS A 230       7.654  14.776  25.280  1.00  0.00           H  
+ATOM   2970  HA  LYS A 230       8.314  16.690  23.245  1.00  0.00           H  
+ATOM   2971  HB3 LYS A 230       9.186  16.778  26.140  1.00  0.00           H  
+ATOM   2972  HB2 LYS A 230       7.521  16.921  25.754  1.00  0.00           H  
+ATOM   2973  HG3 LYS A 230       8.124  18.858  24.210  1.00  0.00           H  
+ATOM   2974  HG2 LYS A 230       9.755  18.773  24.907  1.00  0.00           H  
+ATOM   2975  HD3 LYS A 230       8.798  19.057  27.167  1.00  0.00           H  
+ATOM   2976  HD2 LYS A 230       7.177  19.143  26.474  1.00  0.00           H  
+ATOM   2977  HE3 LYS A 230       7.882  21.126  25.146  1.00  0.00           H  
+ATOM   2978  HE2 LYS A 230       9.463  21.059  25.923  1.00  0.00           H  
+ATOM   2979  HZ1 LYS A 230       8.007  22.605  27.022  1.00  0.00           H  
+ATOM   2980  HZ2 LYS A 230       6.893  21.425  27.316  1.00  0.00           H  
+ATOM   2981  HZ3 LYS A 230       8.372  21.362  28.042  1.00  0.00           H  
+ATOM   2982  N   VAL A 231      10.603  15.748  22.637  1.00 11.29           N  
+ATOM   2983  CA  VAL A 231      11.990  15.439  22.293  1.00  9.17           C  
+ATOM   2984  C   VAL A 231      13.025  16.456  22.759  1.00 11.38           C  
+ATOM   2985  O   VAL A 231      14.148  16.082  23.078  1.00 14.05           O  
+ATOM   2986  CB  VAL A 231      12.159  15.205  20.767  1.00  9.64           C  
+ATOM   2987  CG1 VAL A 231      13.619  14.944  20.414  1.00  6.00           C  
+ATOM   2988  CG2 VAL A 231      11.305  14.026  20.323  1.00 11.59           C  
+ATOM   2989  H   VAL A 231       9.937  15.840  21.883  1.00  0.00           H  
+ATOM   2990  HA  VAL A 231      12.233  14.497  22.784  1.00  0.00           H  
+ATOM   2991  HB  VAL A 231      11.825  16.097  20.237  1.00  0.00           H  
+ATOM   2992 HG11 VAL A 231      13.710  14.783  19.340  1.00  0.00           H  
+ATOM   2993 HG12 VAL A 231      14.223  15.803  20.705  1.00  0.00           H  
+ATOM   2994 HG13 VAL A 231      13.969  14.058  20.944  1.00  0.00           H  
+ATOM   2995 HG21 VAL A 231      11.430  13.869  19.252  1.00  0.00           H  
+ATOM   2996 HG22 VAL A 231      11.616  13.129  20.859  1.00  0.00           H  
+ATOM   2997 HG23 VAL A 231      10.257  14.234  20.540  1.00  0.00           H  
+ATOM   2998  N   CYS A 232      12.663  17.734  22.817  1.00 14.16           N  
+ATOM   2999  CA  CYS A 232      13.618  18.762  23.245  1.00 15.06           C  
+ATOM   3000  C   CYS A 232      14.191  18.517  24.644  1.00 13.61           C  
+ATOM   3001  O   CYS A 232      15.255  19.028  24.968  1.00 16.87           O  
+ATOM   3002  CB  CYS A 232      13.010  20.172  23.144  1.00 11.98           C  
+ATOM   3003  SG  CYS A 232      11.650  20.507  24.304  1.00 16.05           S  
+ATOM   3004  H   CYS A 232      11.723  18.005  22.565  1.00  0.00           H  
+ATOM   3005  HA  CYS A 232      14.456  18.727  22.548  1.00  0.00           H  
+ATOM   3006  HB2 CYS A 232      12.665  20.344  22.124  1.00  0.00           H  
+ATOM   3007  HB3 CYS A 232      13.796  20.914  23.285  1.00  0.00           H  
+ATOM   3008  N   ASN A 233      13.503  17.721  25.460  1.00 14.22           N  
+ATOM   3009  CA  ASN A 233      13.975  17.407  26.812  1.00 15.39           C  
+ATOM   3010  C   ASN A 233      14.986  16.270  26.767  1.00 17.01           C  
+ATOM   3011  O   ASN A 233      15.593  15.931  27.785  1.00 21.07           O  
+ATOM   3012  OD1 ASN A 233      12.179  19.243  27.996  1.00 25.19           O  
+ATOM   3013  ND2 ASN A 233      10.697  17.671  28.591  1.00 21.45           N  
+ATOM   3014  CB  ASN A 233      12.825  16.943  27.719  1.00 18.63           C  
+ATOM   3015  CG  ASN A 233      11.866  18.058  28.103  1.00 22.76           C  
+ATOM   3016  H   ASN A 233      12.631  17.315  25.153  1.00  0.00           H  
+ATOM   3017  HA  ASN A 233      14.444  18.290  27.246  1.00  0.00           H  
+ATOM   3018  HB3 ASN A 233      13.236  16.492  28.622  1.00  0.00           H  
+ATOM   3019  HB2 ASN A 233      12.272  16.145  27.223  1.00  0.00           H  
+ATOM   3020 HD21 ASN A 233      10.012  18.360  28.867  1.00  0.00           H  
+ATOM   3021 HD22 ASN A 233      10.491  16.687  28.688  1.00  0.00           H  
+ATOM   3022  N   TYR A 234      15.159  15.668  25.596  1.00 16.90           N  
+ATOM   3023  CA  TYR A 234      16.065  14.532  25.450  1.00 15.13           C  
+ATOM   3024  C   TYR A 234      17.262  14.685  24.526  1.00 14.62           C  
+ATOM   3025  O   TYR A 234      18.025  13.738  24.368  1.00 17.03           O  
+ATOM   3026  CB  TYR A 234      15.276  13.302  24.996  1.00 14.60           C  
+ATOM   3027  CG  TYR A 234      14.127  12.958  25.903  1.00  9.36           C  
+ATOM   3028  CD1 TYR A 234      14.314  12.131  27.011  1.00  7.70           C  
+ATOM   3029  CD2 TYR A 234      12.861  13.490  25.680  1.00  6.39           C  
+ATOM   3030  CE1 TYR A 234      13.271  11.848  27.872  1.00  6.00           C  
+ATOM   3031  CE2 TYR A 234      11.811  13.213  26.534  1.00  6.28           C  
+ATOM   3032  CZ  TYR A 234      12.026  12.395  27.626  1.00  7.13           C  
+ATOM   3033  OH  TYR A 234      10.987  12.119  28.468  1.00 17.51           O  
+ATOM   3034  H   TYR A 234      14.658  15.994  24.782  1.00  0.00           H  
+ATOM   3035  HA  TYR A 234      16.457  14.309  26.442  1.00  0.00           H  
+ATOM   3036  HB2 TYR A 234      15.948  12.447  24.924  1.00  0.00           H  
+ATOM   3037  HB3 TYR A 234      14.903  13.465  23.985  1.00  0.00           H  
+ATOM   3038  HD1 TYR A 234      15.285  11.701  27.206  1.00  0.00           H  
+ATOM   3039  HD2 TYR A 234      12.687  14.131  24.828  1.00  0.00           H  
+ATOM   3040  HE1 TYR A 234      13.434  11.206  28.725  1.00  0.00           H  
+ATOM   3041  HE2 TYR A 234      10.835  13.635  26.344  1.00  0.00           H  
+ATOM   3042  HH  TYR A 234      10.197  12.571  28.162  1.00  0.00           H  
+ATOM   3043  N   VAL A 235      17.460  15.858  23.938  1.00 12.35           N  
+ATOM   3044  CA  VAL A 235      18.578  16.035  23.017  1.00 12.37           C  
+ATOM   3045  C   VAL A 235      19.926  15.614  23.612  1.00 13.62           C  
+ATOM   3046  O   VAL A 235      20.685  14.893  22.969  1.00 17.96           O  
+ATOM   3047  CB  VAL A 235      18.635  17.467  22.465  1.00 11.95           C  
+ATOM   3048  CG1 VAL A 235      19.774  17.606  21.462  1.00 10.04           C  
+ATOM   3049  CG2 VAL A 235      17.314  17.801  21.794  1.00  9.16           C  
+ATOM   3050  H   VAL A 235      16.837  16.630  24.128  1.00  0.00           H  
+ATOM   3051  HA  VAL A 235      18.391  15.378  22.167  1.00  0.00           H  
+ATOM   3052  HB  VAL A 235      18.801  18.160  23.290  1.00  0.00           H  
+ATOM   3053 HG11 VAL A 235      19.800  18.627  21.081  1.00  0.00           H  
+ATOM   3054 HG12 VAL A 235      20.720  17.377  21.952  1.00  0.00           H  
+ATOM   3055 HG13 VAL A 235      19.617  16.914  20.635  1.00  0.00           H  
+ATOM   3056 HG21 VAL A 235      17.352  18.817  21.401  1.00  0.00           H  
+ATOM   3057 HG22 VAL A 235      17.134  17.103  20.977  1.00  0.00           H  
+ATOM   3058 HG23 VAL A 235      16.506  17.723  22.522  1.00  0.00           H  
+ATOM   3059  N   SER A 236      20.199  16.013  24.849  1.00 13.65           N  
+ATOM   3060  CA  SER A 236      21.447  15.649  25.510  1.00 15.81           C  
+ATOM   3061  C   SER A 236      21.548  14.139  25.668  1.00 16.72           C  
+ATOM   3062  O   SER A 236      22.549  13.540  25.286  1.00 18.43           O  
+ATOM   3063  CB  SER A 236      21.544  16.303  26.884  1.00 17.75           C  
+ATOM   3064  OG  SER A 236      21.570  17.715  26.771  1.00 33.34           O  
+ATOM   3065  H   SER A 236      19.535  16.582  25.354  1.00  0.00           H  
+ATOM   3066  HA  SER A 236      22.281  15.994  24.898  1.00  0.00           H  
+ATOM   3067  HB3 SER A 236      22.450  15.962  27.385  1.00  0.00           H  
+ATOM   3068  HB2 SER A 236      20.689  16.003  27.490  1.00  0.00           H  
+ATOM   3069  HG  SER A 236      21.631  18.105  27.646  1.00  0.00           H  
+ATOM   3070  N   TRP A 237      20.497  13.528  26.207  1.00 14.73           N  
+ATOM   3071  CA  TRP A 237      20.475  12.088  26.416  1.00 14.32           C  
+ATOM   3072  C   TRP A 237      20.731  11.352  25.106  1.00 15.36           C  
+ATOM   3073  O   TRP A 237      21.553  10.440  25.050  1.00 17.93           O  
+ATOM   3074  CB  TRP A 237      19.142  11.649  27.027  1.00 10.76           C  
+ATOM   3075  CG  TRP A 237      19.067  10.166  27.252  1.00 11.15           C  
+ATOM   3076  CD1 TRP A 237      19.707   9.450  28.223  1.00  7.44           C  
+ATOM   3077  CD2 TRP A 237      18.358   9.214  26.452  1.00 10.87           C  
+ATOM   3078  NE1 TRP A 237      19.445   8.109  28.067  1.00  9.71           N  
+ATOM   3079  CE2 TRP A 237      18.620   7.935  26.990  1.00  7.27           C  
+ATOM   3080  CE3 TRP A 237      17.522   9.319  25.327  1.00 10.34           C  
+ATOM   3081  CZ2 TRP A 237      18.086   6.771  26.440  1.00  7.29           C  
+ATOM   3082  CZ3 TRP A 237      16.995   8.165  24.780  1.00  9.37           C  
+ATOM   3083  CH2 TRP A 237      17.277   6.903  25.337  1.00 10.93           C  
+ATOM   3084  H   TRP A 237      19.687  14.065  26.483  1.00  0.00           H  
+ATOM   3085  HA  TRP A 237      21.272  11.831  27.114  1.00  0.00           H  
+ATOM   3086  HB3 TRP A 237      18.325  11.958  26.375  1.00  0.00           H  
+ATOM   3087  HB2 TRP A 237      18.989  12.167  27.974  1.00  0.00           H  
+ATOM   3088  HD1 TRP A 237      20.309   9.959  28.961  1.00  0.00           H  
+ATOM   3089  HE1 TRP A 237      19.849   7.438  28.704  1.00  0.00           H  
+ATOM   3090  HE3 TRP A 237      17.302  10.289  24.906  1.00  0.00           H  
+ATOM   3091  HZ2 TRP A 237      18.313   5.812  26.881  1.00  0.00           H  
+ATOM   3092  HZ3 TRP A 237      16.356   8.222  23.911  1.00  0.00           H  
+ATOM   3093  HH2 TRP A 237      16.842   6.027  24.878  1.00  0.00           H  
+ATOM   3094  N   ILE A 238      20.046  11.773  24.050  1.00 13.70           N  
+ATOM   3095  CA  ILE A 238      20.216  11.166  22.738  1.00 14.25           C  
+ATOM   3096  C   ILE A 238      21.682  11.281  22.329  1.00 16.30           C  
+ATOM   3097  O   ILE A 238      22.354  10.278  22.098  1.00 18.54           O  
+ATOM   3098  CG1 ILE A 238      17.855  11.631  21.960  1.00  8.44           C  
+ATOM   3099  CG2 ILE A 238      19.701  11.375  20.277  1.00 12.95           C  
+ATOM   3100  CD1 ILE A 238      16.935  12.388  21.033  1.00  7.81           C  
+ATOM   3101  CB  ILE A 238      19.338  11.867  21.670  1.00 12.54           C  
+ATOM   3102  H   ILE A 238      19.387  12.533  24.145  1.00  0.00           H  
+ATOM   3103  HA  ILE A 238      19.941  10.113  22.792  1.00  0.00           H  
+ATOM   3104  HB  ILE A 238      19.531  12.939  21.717  1.00  0.00           H  
+ATOM   3105 HG13 ILE A 238      17.639  11.910  22.991  1.00  0.00           H  
+ATOM   3106 HG12 ILE A 238      17.639  10.565  21.893  1.00  0.00           H  
+ATOM   3107 HG21 ILE A 238      19.075  11.877  19.539  1.00  0.00           H  
+ATOM   3108 HG22 ILE A 238      20.749  11.596  20.075  1.00  0.00           H  
+ATOM   3109 HG23 ILE A 238      19.539  10.299  20.218  1.00  0.00           H  
+ATOM   3110 HD11 ILE A 238      15.899  12.175  21.295  1.00  0.00           H  
+ATOM   3111 HD12 ILE A 238      17.121  13.458  21.130  1.00  0.00           H  
+ATOM   3112 HD13 ILE A 238      17.120  12.079  20.004  1.00  0.00           H  
+ATOM   3113  N   LYS A 239      22.187  12.505  22.286  1.00 18.23           N  
+ATOM   3114  CA  LYS A 239      23.564  12.730  21.899  1.00 19.91           C  
+ATOM   3115  C   LYS A 239      24.566  11.911  22.701  1.00 18.18           C  
+ATOM   3116  O   LYS A 239      25.429  11.259  22.118  1.00 18.58           O  
+ATOM   3117  CD  LYS A 239      23.656  16.463  20.884  1.00 47.75           C  
+ATOM   3118  CE  LYS A 239      23.101  17.243  19.698  1.00 56.75           C  
+ATOM   3119  NZ  LYS A 239      23.557  18.669  19.716  1.00 65.65           N1+
+ATOM   3120  CB  LYS A 239      23.896  14.217  21.952  1.00 25.94           C  
+ATOM   3121  CG  LYS A 239      23.211  15.015  20.860  1.00 34.88           C  
+ATOM   3122  H   LYS A 239      21.609  13.298  22.525  1.00  0.00           H  
+ATOM   3123  HA  LYS A 239      23.658  12.419  20.859  1.00  0.00           H  
+ATOM   3124  HB3 LYS A 239      24.975  14.350  21.875  1.00  0.00           H  
+ATOM   3125  HB2 LYS A 239      23.612  14.617  22.925  1.00  0.00           H  
+ATOM   3126  HG3 LYS A 239      22.131  14.965  20.997  1.00  0.00           H  
+ATOM   3127  HG2 LYS A 239      23.447  14.579  19.889  1.00  0.00           H  
+ATOM   3128  HD3 LYS A 239      24.745  16.508  20.870  1.00  0.00           H  
+ATOM   3129  HD2 LYS A 239      23.324  16.929  21.812  1.00  0.00           H  
+ATOM   3130  HE3 LYS A 239      22.012  17.210  19.720  1.00  0.00           H  
+ATOM   3131  HE2 LYS A 239      23.424  16.771  18.770  1.00  0.00           H  
+ATOM   3132  HZ1 LYS A 239      23.173  19.156  18.919  1.00  0.00           H  
+ATOM   3133  HZ2 LYS A 239      23.241  19.113  20.566  1.00  0.00           H  
+ATOM   3134  HZ3 LYS A 239      24.566  18.701  19.675  1.00  0.00           H  
+ATOM   3135  N   GLN A 240      24.426  11.892  24.022  1.00 18.39           N  
+ATOM   3136  CA  GLN A 240      25.349  11.138  24.873  1.00 19.50           C  
+ATOM   3137  C   GLN A 240      25.227   9.640  24.657  1.00 19.89           C  
+ATOM   3138  O   GLN A 240      26.230   8.924  24.601  1.00 21.44           O  
+ATOM   3139  CB  GLN A 240      25.132  11.476  26.354  1.00 20.39           C  
+ATOM   3140  CG  GLN A 240      25.531  12.900  26.727  1.00 23.82           C  
+ATOM   3141  CD  GLN A 240      25.006  13.330  28.085  1.00 27.81           C  
+ATOM   3142  OE1 GLN A 240      23.838  13.117  28.411  1.00 32.92           O  
+ATOM   3143  NE2 GLN A 240      25.863  13.960  28.876  1.00 26.95           N  
+ATOM   3144  H   GLN A 240      23.672  12.404  24.457  1.00  0.00           H  
+ATOM   3145  HA  GLN A 240      26.364  11.432  24.608  1.00  0.00           H  
+ATOM   3146  HB3 GLN A 240      25.689  10.771  26.971  1.00  0.00           H  
+ATOM   3147  HB2 GLN A 240      24.085  11.314  26.612  1.00  0.00           H  
+ATOM   3148  HG3 GLN A 240      25.169  13.589  25.964  1.00  0.00           H  
+ATOM   3149  HG2 GLN A 240      26.618  12.986  26.715  1.00  0.00           H  
+ATOM   3150 HE21 GLN A 240      25.571  14.270  29.792  1.00  0.00           H  
+ATOM   3151 HE22 GLN A 240      26.808  14.130  28.563  1.00  0.00           H  
+ATOM   3152  N   THR A 241      23.998   9.161  24.529  1.00 19.27           N  
+ATOM   3153  CA  THR A 241      23.764   7.746  24.324  1.00 20.71           C  
+ATOM   3154  C   THR A 241      24.341   7.274  22.990  1.00 19.22           C  
+ATOM   3155  O   THR A 241      25.015   6.248  22.928  1.00 20.46           O  
+ATOM   3156  CB  THR A 241      22.268   7.437  24.398  1.00 23.29           C  
+ATOM   3157  OG1 THR A 241      21.732   7.997  25.605  1.00 21.11           O  
+ATOM   3158  CG2 THR A 241      22.031   5.935  24.387  1.00 24.72           C  
+ATOM   3159  H   THR A 241      23.205   9.785  24.574  1.00  0.00           H  
+ATOM   3160  HA  THR A 241      24.264   7.199  25.123  1.00  0.00           H  
+ATOM   3161  HB  THR A 241      21.766   7.886  23.541  1.00  0.00           H  
+ATOM   3162  HG1 THR A 241      20.793   7.806  25.657  1.00  0.00           H  
+ATOM   3163 HG21 THR A 241      20.961   5.735  24.440  1.00  0.00           H  
+ATOM   3164 HG22 THR A 241      22.434   5.510  23.468  1.00  0.00           H  
+ATOM   3165 HG23 THR A 241      22.528   5.482  25.245  1.00  0.00           H  
+ATOM   3166  N   ILE A 242      24.093   8.033  21.933  1.00 16.47           N  
+ATOM   3167  CA  ILE A 242      24.597   7.691  20.612  1.00 13.39           C  
+ATOM   3168  C   ILE A 242      26.118   7.725  20.575  1.00 12.63           C  
+ATOM   3169  O   ILE A 242      26.737   6.889  19.930  1.00 16.59           O  
+ATOM   3170  CB  ILE A 242      24.042   8.653  19.541  1.00 13.28           C  
+ATOM   3171  CG1 ILE A 242      22.554   8.392  19.328  1.00  9.46           C  
+ATOM   3172  CG2 ILE A 242      24.804   8.506  18.234  1.00 16.78           C  
+ATOM   3173  CD1 ILE A 242      21.915   9.349  18.353  1.00 19.11           C  
+ATOM   3174  H   ILE A 242      23.541   8.873  22.033  1.00  0.00           H  
+ATOM   3175  HA  ILE A 242      24.269   6.680  20.370  1.00  0.00           H  
+ATOM   3176  HB  ILE A 242      24.165   9.675  19.899  1.00  0.00           H  
+ATOM   3177 HG13 ILE A 242      22.036   8.451  20.285  1.00  0.00           H  
+ATOM   3178 HG12 ILE A 242      22.412   7.370  18.977  1.00  0.00           H  
+ATOM   3179 HG21 ILE A 242      24.394   9.194  17.495  1.00  0.00           H  
+ATOM   3180 HG22 ILE A 242      25.857   8.735  18.399  1.00  0.00           H  
+ATOM   3181 HG23 ILE A 242      24.708   7.483  17.870  1.00  0.00           H  
+ATOM   3182 HD11 ILE A 242      20.857   9.108  18.247  1.00  0.00           H  
+ATOM   3183 HD12 ILE A 242      22.020  10.369  18.723  1.00  0.00           H  
+ATOM   3184 HD13 ILE A 242      22.406   9.262  17.384  1.00  0.00           H  
+ATOM   3185  N   ALA A 243      26.710   8.695  21.265  1.00  9.80           N  
+ATOM   3186  CA  ALA A 243      28.162   8.845  21.314  1.00 10.56           C  
+ATOM   3187  C   ALA A 243      28.865   7.762  22.120  1.00 13.12           C  
+ATOM   3188  O   ALA A 243      30.075   7.585  22.005  1.00 17.77           O  
+ATOM   3189  CB  ALA A 243      28.525  10.210  21.862  1.00  9.22           C  
+ATOM   3190  H   ALA A 243      26.152   9.361  21.780  1.00  0.00           H  
+ATOM   3191  HA  ALA A 243      28.535   8.790  20.291  1.00  0.00           H  
+ATOM   3192  HB1 ALA A 243      29.610  10.312  21.895  1.00  0.00           H  
+ATOM   3193  HB2 ALA A 243      28.107  10.984  21.218  1.00  0.00           H  
+ATOM   3194  HB3 ALA A 243      28.120  10.318  22.868  1.00  0.00           H  
+ATOM   3195  N   SER A 244      28.121   7.067  22.970  1.00 15.19           N  
+ATOM   3196  CA  SER A 244      28.702   6.010  23.780  1.00 14.56           C  
+ATOM   3197  C   SER A 244      28.412   4.602  23.271  1.00 16.54           C  
+ATOM   3198  O   SER A 244      28.890   3.628  23.850  1.00 20.79           O  
+ATOM   3199  CB  SER A 244      28.245   6.156  25.231  1.00 15.84           C  
+ATOM   3200  OG  SER A 244      26.844   6.356  25.304  1.00 24.01           O  
+ATOM   3201  H   SER A 244      27.136   7.270  23.061  1.00  0.00           H  
+ATOM   3202  HA  SER A 244      29.783   6.145  23.764  1.00  0.00           H  
+ATOM   3203  HB2 SER A 244      28.757   7.002  25.689  1.00  0.00           H  
+ATOM   3204  HB3 SER A 244      28.513   5.258  25.788  1.00  0.00           H  
+ATOM   3205  HG  SER A 244      26.580   6.445  26.223  1.00  0.00           H  
+ATOM   3206  N   ASN A 245      27.634   4.490  22.199  1.00 19.19           N  
+ATOM   3207  CA  ASN A 245      27.291   3.186  21.635  1.00 21.38           C  
+ATOM   3208  C   ASN A 245      27.711   3.061  20.172  1.00 24.74           C  
+ATOM   3209  O   ASN A 245      28.606   3.822  19.749  1.00 29.25           O1-
+ATOM   3210  OXT ASN A 245      27.166   2.187  19.466  1.00 28.08           O  
+ATOM   3211  CB  ASN A 245      25.794   2.913  21.777  1.00 19.23           C  
+ATOM   3212  CG  ASN A 245      25.392   2.614  23.203  1.00 18.48           C  
+ATOM   3213  OD1 ASN A 245      25.402   1.462  23.641  1.00 22.42           O  
+ATOM   3214  ND2 ASN A 245      25.037   3.650  23.939  1.00 17.07           N  
+ATOM   3215  H   ASN A 245      27.265   5.318  21.754  1.00  0.00           H  
+ATOM   3216  HA  ASN A 245      27.826   2.425  22.203  1.00  0.00           H  
+ATOM   3217  HB3 ASN A 245      25.517   2.074  21.139  1.00  0.00           H  
+ATOM   3218  HB2 ASN A 245      25.233   3.775  21.415  1.00  0.00           H  
+ATOM   3219 HD21 ASN A 245      24.758   3.515  24.900  1.00  0.00           H  
+ATOM   3220 HD22 ASN A 245      25.044   4.578  23.541  1.00  0.00           H  
+TER    3221      ASN A 245
+HETATM 3222 CA    CA A 480       7.156  -0.379  -0.339  1.00 20.00          Ca2+
+HETATM 3223  C65 FD3 A 999      -3.245   5.748  20.208  1.00 26.32           C  
+HETATM 3224  C66 FD3 A 999      -3.813   7.028  20.103  1.00 26.72           C  
+HETATM 3225  C64 FD3 A 999      -1.896   5.564  19.825  1.00 21.45           C  
+HETATM 3226  C63 FD3 A 999      -1.128   6.645  19.371  1.00 18.10           C  
+HETATM 3227  C62 FD3 A 999      -1.707   7.924  19.276  1.00 23.74           C  
+HETATM 3228  C61 FD3 A 999      -3.056   8.117  19.640  1.00 24.91           C  
+HETATM 3229  C25 FD3 A 999      -3.694   9.474  19.544  1.00 25.48           C  
+HETATM 3230  N43 FD3 A 999      -2.981  10.491  19.139  1.00 25.26           N  
+HETATM 3231  N54 FD3 A 999      -4.956   9.614  19.886  1.00 26.12           N  
+HETATM 3232  C34 FD3 A 999      -4.090   4.560  20.713  1.00 28.90           C  
+HETATM 3233  C31 FD3 A 999      -4.052   4.382  22.242  1.00 30.06           C  
+HETATM 3234  C35 FD3 A 999      -2.733   4.759  22.885  1.00 28.62           C  
+HETATM 3235  O36 FD3 A 999      -2.706   5.896  23.353  1.00 26.96           O  
+HETATM 3236  N81 FD3 A 999      -1.653   3.922  22.912  1.00 32.12           N  
+HETATM 3237  C71 FD3 A 999      -1.595   2.734  22.030  1.00 35.07           C  
+HETATM 3238  C72 FD3 A 999      -1.119   1.567  22.931  1.00 33.94           C  
+HETATM 3239  C74 FD3 A 999       0.130   3.304  24.376  1.00 34.76           C  
+HETATM 3240  C75 FD3 A 999      -0.372   4.427  23.437  1.00 34.58           C  
+HETATM 3241  N40 FD3 A 999      -0.025   1.937  23.806  1.00 35.13           N  
+HETATM 3242  N29 FD3 A 999      -5.156   5.101  22.893  1.00 26.62           N  
+HETATM 3243  S12 FD3 A 999      -6.016   4.356  24.182  1.00 22.46           S  
+HETATM 3244  O32 FD3 A 999      -7.070   5.238  24.608  1.00 24.32           O  
+HETATM 3245  O33 FD3 A 999      -6.266   2.988  23.875  1.00 22.22           O  
+HETATM 3246  C2  FD3 A 999      -4.759   4.410  25.360  1.00 23.80           C  
+HETATM 3247  C3  FD3 A 999      -4.471   5.648  25.958  1.00 28.52           C  
+HETATM 3248  C4  FD3 A 999      -3.443   5.755  26.929  1.00 27.44           C  
+HETATM 3249  C9  FD3 A 999      -3.019   3.330  26.677  1.00 25.16           C  
+HETATM 3250  C10 FD3 A 999      -2.710   4.586  27.297  1.00 25.37           C  
+HETATM 3251  C1  FD3 A 999      -4.054   3.259  25.707  1.00 22.18           C  
+HETATM 3252  C5  FD3 A 999      -1.668   4.628  28.275  1.00 28.06           C  
+HETATM 3253  C6  FD3 A 999      -0.945   3.441  28.625  1.00 27.75           C  
+HETATM 3254  C7  FD3 A 999      -1.266   2.211  28.000  1.00 27.37           C  
+HETATM 3255  C8  FD3 A 999      -2.291   2.150  27.033  1.00 25.67           C  
+HETATM 3256  H66 FD3 A 999      -4.845   7.185  20.380  1.00  0.00           H  
+HETATM 3257  H64 FD3 A 999      -1.448   4.583  19.881  1.00  0.00           H  
+HETATM 3258  H63 FD3 A 999      -0.095   6.495  19.095  1.00  0.00           H  
+HETATM 3259  H62 FD3 A 999      -1.118   8.758  18.924  1.00  0.00           H  
+HETATM 3260 H431 FD3 A 999      -3.401  11.407  19.071  1.00  0.00           H  
+HETATM 3261 H432 FD3 A 999      -2.010  10.361  18.894  1.00  0.00           H  
+HETATM 3262 HN54 FD3 A 999      -5.398  10.520  19.827  1.00  0.00           H  
+HETATM 3263 H341 FD3 A 999      -3.748   3.643  20.234  1.00  0.00           H  
+HETATM 3264 H342 FD3 A 999      -5.123   4.687  20.389  1.00  0.00           H  
+HETATM 3265  H31 FD3 A 999      -4.207   3.321  22.440  1.00  0.00           H  
+HETATM 3266 H711 FD3 A 999      -0.862   2.904  21.241  1.00  0.00           H  
+HETATM 3267 H712 FD3 A 999      -2.594   2.515  21.652  1.00  0.00           H  
+HETATM 3268 H721 FD3 A 999      -0.815   0.728  22.306  1.00  0.00           H  
+HETATM 3269 H722 FD3 A 999      -1.956   1.207  23.530  1.00  0.00           H  
+HETATM 3270 H741 FD3 A 999      -0.401   3.362  25.326  1.00  0.00           H  
+HETATM 3271 H742 FD3 A 999       1.178   3.478  24.619  1.00  0.00           H  
+HETATM 3272 H751 FD3 A 999      -0.552   5.331  24.019  1.00  0.00           H  
+HETATM 3273 H752 FD3 A 999       0.332   4.551  22.614  1.00  0.00           H  
+HETATM 3274 HN40 FD3 A 999      -0.045   1.359  24.634  1.00  0.00           H  
+HETATM 3275 HN29 FD3 A 999      -5.410   6.029  22.586  1.00  0.00           H  
+HETATM 3276  H3  FD3 A 999      -5.034   6.526  25.679  1.00  0.00           H  
+HETATM 3277  H4  FD3 A 999      -3.223   6.712  27.380  1.00  0.00           H  
+HETATM 3278  H1  FD3 A 999      -4.295   2.316  25.239  1.00  0.00           H  
+HETATM 3279  H5  FD3 A 999      -1.419   5.561  28.759  1.00  0.00           H  
+HETATM 3280  H6  FD3 A 999      -0.158   3.486  29.363  1.00  0.00           H  
+HETATM 3281  H7  FD3 A 999      -0.725   1.314  28.263  1.00  0.00           H  
+HETATM 3282  H8  FD3 A 999      -2.526   1.208  26.561  1.00  0.00           H  
+HETATM 3283  O   HOH A 415      -8.584  11.013  20.474  1.00 22.40           O  
+HETATM 3284  H1  HOH A 415      -7.946  11.647  21.107  1.00  0.00           H  
+HETATM 3285  H2  HOH A 415      -9.598  10.972  20.899  1.00  0.00           H  
+HETATM 3286  O   HOH A 704      -2.826  14.858  16.970  1.00 13.61           O  
+HETATM 3287  H1  HOH A 704      -2.189  15.492  17.604  1.00  0.00           H  
+HETATM 3288  H2  HOH A 704      -3.880  15.001  17.250  1.00  0.00           H  
+HETATM 3289  O   HOH A 706       9.180   2.898  -1.880  1.00 17.45           O  
+HETATM 3290  H1  HOH A 706       9.814   3.533  -1.244  1.00  0.00           H  
+HETATM 3291  H2  HOH A 706       9.733   2.622  -2.790  1.00  0.00           H  
+HETATM 3292  O   HOH A 810       7.578  -2.124   0.997  1.00 13.99           O  
+HETATM 3293  H1  HOH A 810       7.427  -3.059   0.438  1.00  0.00           H  
+HETATM 3294  H2  HOH A 810       8.618  -2.072   1.351  1.00  0.00           H  
+HETATM 3295  O   HOH A 935      -0.518  -2.442  14.031  1.00 51.79           O  
+HETATM 3296  H1  HOH A 935       0.118  -1.806  14.664  1.00  0.00           H  
+HETATM 3297  H2  HOH A 935      -1.066  -3.157  14.662  1.00  0.00           H  
+HETATM 3298  O   HOH A 975      -0.048  10.822  20.099  1.00 16.54           O  
+HETATM 3299  H1  HOH A 975       0.589  11.457  20.732  1.00  0.00           H  
+HETATM 3300  H2  HOH A 975      -1.011  10.650  20.602  1.00  0.00           H  
+HETATM 3301  O   HOH A 982      -6.805   7.038  28.064  1.00 45.03           O  
+HETATM 3302  H1  HOH A 982      -6.167   7.674  28.696  1.00  0.00           H  
+HETATM 3303  H2  HOH A 982      -7.693   6.728  28.634  1.00  0.00           H  
+HETATM 3304  O   HOH A 991       2.337   0.847  27.452  1.00 49.73           O  
+HETATM 3305  H1  HOH A 991       2.973   1.484  28.084  1.00  0.00           H  
+HETATM 3306  H2  HOH A 991       1.743   0.175  28.088  1.00  0.00           H  
+HETATM 3307  O   HOH A 992      -0.837  -1.191  26.434  1.00 68.06           O  
+HETATM 3308  H1  HOH A 992      -0.200  -0.554  27.066  1.00  0.00           H  
+HETATM 3309  H2  HOH A 992      -1.460  -1.835  27.072  1.00  0.00           H  
+HETATM 3310  O   HOH A 993      -1.641  -2.012  29.433  1.00 92.02           O  
+HETATM 3311  H1  HOH A 993      -1.004  -1.375  30.064  1.00  0.00           H  
+HETATM 3312  H2  HOH A 993      -2.265  -2.655  30.071  1.00  0.00           H  
+HETATM 3313  O   HOH A 996      -7.557   3.035  19.418  1.00 37.70           O  
+HETATM 3314  H1  HOH A 996      -6.920   3.670  20.051  1.00  0.00           H  
+HETATM 3315  H2  HOH A 996      -8.443   2.720  19.989  1.00  0.00           H  
+HETATM 3316  O   HOH A 997       3.321  -1.473  19.573  1.00 32.23           O  
+HETATM 3317  H1  HOH A 997       3.957  -0.836  20.206  1.00  0.00           H  
+HETATM 3318  H2  HOH A 997       2.861  -2.260  20.188  1.00  0.00           H  
+CONECT   92 1987
+CONECT  351  570
+CONECT  570  351
+CONECT 1603 3003
+CONECT 3222  745  768  815  888
+CONECT 3222 3292
+CONECT 3223 3224 3225 3232
+CONECT 3223 3224
+CONECT 3224 3223 3228 3256
+CONECT 3224 3223
+CONECT 3225 3223 3226 3257
+CONECT 3225 3226
+CONECT 3226 3225 3227 3258
+CONECT 3226 3225
+CONECT 3227 3226 3228 3259
+CONECT 3227 3228
+CONECT 3228 3224 3227 3229
+CONECT 3228 3227
+CONECT 3229 3228 3230 3231
+CONECT 3229 3231
+CONECT 3230 3229 3260 3261
+CONECT 3231 3229 3262
+CONECT 3231 3229
+CONECT 3232 3223 3233 3263 3264
+CONECT 3233 3232 3234 3242 3265
+CONECT 3234 3233 3235 3236
+CONECT 3234 3235
+CONECT 3235 3234
+CONECT 3235 3234
+CONECT 3236 3234 3237 3240
+CONECT 3237 3236 3238 3266 3267
+CONECT 3238 3237 3241 3268 3269
+CONECT 3239 3240 3241 3270 3271
+CONECT 3240 3236 3239 3272 3273
+CONECT 3241 3238 3239 3274
+CONECT 3242 3233 3243 3275
+CONECT 3243 3242 3244 3245 3246
+CONECT 3243 3244 3245
+CONECT 3244 3243
+CONECT 3244 3243
+CONECT 3245 3243
+CONECT 3245 3243
+CONECT 3246 3243 3247 3251
+CONECT 3246 3247
+CONECT 3247 3246 3248 3276
+CONECT 3247 3246
+CONECT 3248 3247 3250 3277
+CONECT 3248 3250
+CONECT 3249 3250 3251 3255
+CONECT 3249 3251
+CONECT 3250 3248 3249 3252
+CONECT 3250 3248
+CONECT 3251 3246 3249 3278
+CONECT 3251 3249
+CONECT 3252 3250 3253 3279
+CONECT 3252 3253
+CONECT 3253 3252 3254 3280
+CONECT 3253 3252
+CONECT 3254 3253 3255 3281
+CONECT 3254 3255
+CONECT 3255 3249 3254 3282
+CONECT 3255 3254
+CONECT 3283 3284 3285
+CONECT 3286 3287 3288
+CONECT 3289 3290 3291
+CONECT 3292 3222 3293 3294
+CONECT 3295 3296 3297
+CONECT 3298 3299 3300
+CONECT 3301 3302 3303
+CONECT 3304 3305 3306
+CONECT 3307 3308 3309
+CONECT 3310 3311 3312
+CONECT 3313 3314 3315
+CONECT 3316 3317 3318
+CONECT 1682 2609
+CONECT 1987   92
+CONECT 2144 2352
+CONECT 2352 2144
+CONECT 2493 2798
+CONECT 2609 1682
+CONECT 2798 2493
+CONECT 3003 1603
+CONECT 3256 3224
+CONECT 3257 3225
+CONECT 3258 3226
+CONECT 3259 3227
+CONECT 3260 3230
+CONECT 3261 3230
+CONECT 3262 3231
+CONECT 3263 3232
+CONECT 3264 3232
+CONECT 3265 3233
+CONECT 3266 3237
+CONECT 3267 3237
+CONECT 3268 3238
+CONECT 3269 3238
+CONECT 3270 3239
+CONECT 3271 3239
+CONECT 3272 3240
+CONECT 3273 3240
+CONECT 3274 3241
+CONECT 3275 3242
+CONECT 3276 3247
+CONECT 3277 3248
+CONECT 3278 3251
+CONECT 3279 3252
+CONECT 3280 3253
+CONECT 3281 3254
+CONECT 3282 3255
+CONECT 3284 3283
+CONECT 3285 3283
+CONECT 3287 3286
+CONECT 3288 3286
+CONECT 3290 3289
+CONECT 3291 3289
+CONECT 3293 3292
+CONECT 3294 3292
+CONECT 3296 3295
+CONECT 3297 3295
+CONECT 3299 3298
+CONECT 3300 3298
+CONECT 3302 3301
+CONECT 3303 3301
+CONECT 3305 3304
+CONECT 3306 3304
+CONECT 3308 3307
+CONECT 3309 3307
+CONECT 3311 3310
+CONECT 3312 3310
+CONECT 3314 3313
+CONECT 3315 3313
+CONECT 3317 3316
+CONECT 3318 3316
+ENDMDL
+END   
diff --git a/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json b/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json
new file mode 100644
index 0000000..b920420
--- /dev/null
+++ b/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json
@@ -0,0 +1,43 @@
+{
+  "_comment": [
+    "This is to setup crizotinib from smiles",
+    "running through epik",
+    "parametrizing the states",
+    "and then creating a unified template.",
+    "Several output filenames will be completed using",
+    "For convenience, a few formatting strings such as {name}, {pH} are used",
+    "so make sure that those variables are defined in the parameters section of this file.",
+    "It will also create a solvent system that can be used to calibrate the ligand.",
+    "Ion concentrations should be specified later using saltswap, so this does not include any ions."
+  ],
+  "parameters": {
+    "_comment": "Any settings for the methods, or formatting fields for filenames should be entered here.",    
+    "pdb_resname": "EBI",
+    "pH": 7.4,
+    "format_vars" : {
+      "name": "crizotinib"
+    },
+    "omega_max_confs": 100
+  },
+  "input": {
+    "_comment": "A pdb file as source for the calibration structure.",
+    "dir": "./"
+
+  },
+  "epik": {
+    "input": {
+      "smiles": "C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4"
+    },
+    "output": {
+      "mae": "{name}-epik.mae"
+    },
+    "parameters": {
+      "max_penalty": 5,
+      "tautomerize": false
+    }
+  },
+  "output": {
+    "dir": "{name}-output-with-epik",
+    "basename" : "{name}"
+  }
+}
\ No newline at end of file
diff --git a/protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json b/protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json
new file mode 100644
index 0000000..f68c4f8
--- /dev/null
+++ b/protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json
@@ -0,0 +1,40 @@
+{
+  "_comment": [
+    "This is to setup the 1D ligand (PDB residue name FD3) by",
+    "running through epik",
+    "parametrizing the states",
+    "and then creating a unified template.",
+    "Several output filenames will be completed using",
+    "For convenience, a few formatting strings such as {name}, {pH} are used",
+    "so make sure that those variables are defined in the parameters section of this file.",
+    "It will also create a solvent system that can be used to calibrate the ligand.",
+    "Ion concentrations should be specified later using saltswap, so this does not include any ions."
+  ],
+  "parameters": {
+    "_comment": "Any settings for the methods, or formatting fields for filenames should be entered here.",    
+    "pdb_resname": "FD3",
+    "pH": 7.8,
+    "format_vars" : {
+      "name": "1D"
+    }
+  },
+  "input": {
+    "_comment": "A pdb file as source for the calibration structure.",
+    "dir": "./",
+    "structure": "{name}-source.pdb"
+  },
+  "epik": {
+    "input": "{name}-input.mae",
+    "output": {
+      "mae": "1D-7.8-10kT-epik.mae"
+    },
+    "parameters": {
+      "max_penalty": 10,
+      "tautomerize": false
+    }
+  },
+  "output": {
+    "dir": "{name}-output-with-epik",
+    "basename" : "{name}"
+  }
+}
\ No newline at end of file
diff --git a/protons/tests/cli-tests/param-cli/ligand-setup.json b/protons/tests/cli-tests/param-cli/ligand-setup.json
new file mode 100644
index 0000000..9ed13e1
--- /dev/null
+++ b/protons/tests/cli-tests/param-cli/ligand-setup.json
@@ -0,0 +1,34 @@
+{
+  "_comment": [
+    "This is to setup the 1D ligand (PDB residue name FD3) by",    
+    "parametrizing the states",
+    "and then creating a unified template.",
+    "Several output filenames will be completed using",
+    "For convenience, a few formatting strings such as {name}, {pH} are used",
+    "so make sure that those variables are defined in the parameters section of this file.",
+    "It will also create a solvent system that can be used to calibrate the ligand.",
+    "Ion concentrations should be specified later using saltswap, so this does not include any ions.",
+    "It uses input from a previous epik run"
+  ],
+  "parameters": {
+    "_comment": "Any settings for the methods, and the formatting variable names for filenames should be entered here.",    
+    "pdb_resname": "FD3",
+    "pH": 7.8,
+    "format_vars" : {
+      "name": "1D"
+    }
+  },
+  "input": {
+    "_comment": ["A pdb file as source for the calibration structure.",
+    "an epik output file",
+    "a mol2 file with molecule states where atom names (including hydrogens) are unique and match exactly between states."],
+    "dir": "./",    
+    "structure": "{name}-source.pdb",
+    "epik": "{name}-epik-out.mae"
+  },    
+  "output": {
+    "dir": "{name}-output",
+    "basename": "{name}"
+  }
+  
+}
\ No newline at end of file
diff --git a/protons/tests/cli-tests/prep-cli/prepare_calibration.json b/protons/tests/cli-tests/prep-cli/prepare_calibration.json
new file mode 100644
index 0000000..4026e80
--- /dev/null
+++ b/protons/tests/cli-tests/prep-cli/prepare_calibration.json
@@ -0,0 +1,61 @@
+{
+  "_comment": "This script generates a necessary checkpoint file to start a calibration.",
+  "input": {
+    "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
+    "dir": "{name}-output",
+    "structure": "{name}-water.cif"
+  },
+  "output": {
+    "dir": "{name}-calibration",
+    "basename": "{name}"
+  },
+  "forcefield": {
+    "_comment1": "Standard, included xml files. Don't forget -obc2 files if using implicit.",
+    "default": [
+      "amber10-constph.xml",
+      "gaff.xml",
+      "tip3p.xml"
+    ],
+    "_comment2": "Custom generated xml file (needs to be in input dir.",
+    "user": [
+      "{name}.xml"
+    ]
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D"
+  },
+  "system": {
+    "_comment1": "Systemwide settings, such as temperature, and long range method",
+    "_comment2": "If PME left out, nocutoff is used.",
+    "PME": {
+      "_comment": "Ewald + periodic system settings",
+      "ewald_error_tolerance": 1.0e-5,
+      "switching_distance_nm": 0.85,
+      "nonbonded_cutoff_nm": 1.0,
+      "barostat_interval": 25,
+      "pressure_atm": 1.0
+    },
+    "temperature_k": 300.0,
+    "salt_concentration_molar": 0.150
+  },
+  "integrator": {
+    "timestep_fs": 2.0,
+    "constraint_tolerance": 1e-7,
+    "collision_rate_per_ps": 1.0
+  },
+  "preprocessing": {
+    "minimization_tolerance_kjmol": 1e-5,
+    "minimization_max_iterations": 300,
+    "num_thermalization_steps": 100
+  },
+  "SAMS": {
+    "beta": 0.6,
+    "flatness_criterion": 0.1,
+    "sites": "multi",
+    "update_rule": "binary",
+    "min_burn": 200,
+    "min_slow": 200,
+    "min_fast": 200
+  }
+}
diff --git a/protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.json b/protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.json
new file mode 100644
index 0000000..a99b369
--- /dev/null
+++ b/protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.json
@@ -0,0 +1,51 @@
+{
+  "_comment": "This script generates a necessary checkpoint file to start a calibration.",
+  "input": {
+    "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
+    "dir": "{name}-output",
+    "structure": "{name}-vacuum.cif"
+  },
+  "output": {
+    "dir": "{name}-calibration",
+    "basename": "{name}"
+  },
+  "forcefield": {
+    "_comment1": "Standard, included xml files. Don't forget -obc2 files if using implicit.",
+    "default": [
+      "amber10-constph.xml",
+      "gaff.xml",
+      "amber10-constph-obc2.xml",
+      "gaff-obc2.xml"
+    ],
+    "_comment2": "Custom generated xml file (needs to be in input dir.",
+    "user": [
+      "{name}.xml"
+    ]
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D"
+  },
+  "system": {
+    "_comment1": "Systemwide settings, such as temperature, and long range method",
+    "_comment2": "If PME left out, nocutoff is used.",
+    "temperature_k": 300.0
+  },
+  "integrator": {
+    "timestep_fs": 2.0,
+    "constraint_tolerance": 1e-7,
+    "collision_rate_per_ps": 1.0
+  },
+  "preprocessing": {
+    "minimization_tolerance_kjmol": 1e-5,
+    "minimization_max_iterations": 100,
+    "num_thermalization_steps": 10
+  },
+  "SAMS": {
+    "beta": 0.5,
+    "flatness_criterion": 0.15,
+    "sites": "multi",
+    "update_rule": "binary",
+    "min_burn": 200
+  }
+}
diff --git a/protons/tests/cli-tests/prep-cli/prepare_importance_sampling.json b/protons/tests/cli-tests/prep-cli/prepare_importance_sampling.json
new file mode 100644
index 0000000..230c629
--- /dev/null
+++ b/protons/tests/cli-tests/prep-cli/prepare_importance_sampling.json
@@ -0,0 +1,71 @@
+{
+  "_comment": "This script generates a necessary checkpoint file to start a regular constant-pH simulation.",
+  "input": {
+    "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
+    "dir": "{name}-output",
+    "structure": "{name}-water.cif"
+  },
+  "output": {
+    "dir": "{name}-simulation",
+    "basename": "{name}"
+  },
+  "forcefield": {
+    "_comment1": "Standard, included xml files. Don't forget -obc2 files if using implicit.",
+    "default": [
+      "amber10-constph.xml",
+      "gaff.xml",
+      "tip3p.xml"
+    ],
+    "_comment2": "Custom generated xml file (needs to be in input dir.",
+    "user": [
+      "{name}.xml"
+    ]
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D"
+  },
+  "system": {
+    "_comment1": "Systemwide settings, such as temperature, and long range method",
+    "_comment2": "If PME left out, nocutoff is used.",
+    "PME": {
+      "_comment": "Ewald + periodic system settings",
+      "ewald_error_tolerance": 1.0e-5,
+      "switching_distance_nm": 0.85,
+      "nonbonded_cutoff_nm": 1.0,
+      "barostat_interval": 25,
+      "pressure_atm": 1.0
+    },
+    "temperature_k": 300.0,
+    "salt_concentration_molar": 0.150
+  },
+  "integrator": {
+    "timestep_fs": 2.0,
+    "constraint_tolerance": 1.0e-7,
+    "collision_rate_per_ps": 1.0
+  },
+  "preprocessing": {
+    "minimization_tolerance_kjmol": 1e-5,
+    "minimization_max_iterations": 30,
+    "num_thermalization_steps": 10
+  },
+  "importance": {
+    "_comment": "Add this block if you wish to use importance sampling. Specify the fixed state as a list of integers for each titratable residue.",
+    "titration_states": [
+      4
+    ]
+  },
+  "reference_free_energies": {
+    "_comment": "This block contains reference free energies obtained by calibration for each residue and each state.  Keys should be residue names, and results a list of free energy values for each state.",
+    "FD3": [
+      3.0,
+      1.0,
+      4.0,
+      1.0,
+      5.0,
+      9.0,
+      2.0,
+      7.0
+    ]
+  }
+}
\ No newline at end of file
diff --git a/protons/tests/cli-tests/prep-cli/prepare_simulation.json b/protons/tests/cli-tests/prep-cli/prepare_simulation.json
new file mode 100644
index 0000000..d3752b0
--- /dev/null
+++ b/protons/tests/cli-tests/prep-cli/prepare_simulation.json
@@ -0,0 +1,65 @@
+{
+  "_comment": "This script generates a necessary checkpoint file to start a regular constant-pH simulation.",
+  "input": {
+    "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
+    "dir": "{name}-output",
+    "structure": "{name}-water.cif"
+  },
+  "output": {
+    "dir": "{name}-simulation",
+    "basename": "{name}"
+  },
+  "forcefield": {
+    "_comment1": "Standard, included xml files. Don't forget -obc2 files if using implicit.",
+    "default": [
+      "amber10-constph.xml",
+      "gaff.xml",
+      "tip3p.xml"
+    ],
+    "_comment2": "Custom generated xml file (needs to be in input dir.",
+    "user": [
+      "{name}.xml"
+    ]
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D"
+  },
+  "system": {
+    "_comment1": "Systemwide settings, such as temperature, and long range method",
+    "_comment2": "If PME left out, nocutoff is used.",
+    "PME": {
+      "_comment": "Ewald + periodic system settings",
+      "ewald_error_tolerance": 1.0e-5,
+      "switching_distance_nm": 0.85,
+      "nonbonded_cutoff_nm": 1.0,
+      "barostat_interval": 25,
+      "pressure_atm": 1.0
+    },
+    "temperature_k": 300.0,
+    "salt_concentration_molar": 0.150
+  },
+  "integrator": {
+    "timestep_fs": 2.0,
+    "constraint_tolerance": 1.0e-7,
+    "collision_rate_per_ps": 1.0
+  },
+  "preprocessing": {
+    "minimization_tolerance_kjmol": 1e-5,
+    "minimization_max_iterations": 30,
+    "num_thermalization_steps": 10
+  },
+  "reference_free_energies": {
+    "_comment": "This block contains reference free energies obtained by calibration for each residue and each state.  Keys should be residue names, and results a list of free energy values for each state.",
+    "FD3": [
+      3.0,
+      1.0,
+      4.0,
+      1.0,
+      5.0,
+      9.0,
+      2.0,
+      7.0
+    ]
+  }
+}
\ No newline at end of file
diff --git a/protons/tests/cli-tests/prep-cli/prepare_systematic_importance_sampling.json b/protons/tests/cli-tests/prep-cli/prepare_systematic_importance_sampling.json
new file mode 100644
index 0000000..14d3dee
--- /dev/null
+++ b/protons/tests/cli-tests/prep-cli/prepare_systematic_importance_sampling.json
@@ -0,0 +1,69 @@
+{
+  "_comment": "This script generates a necessary checkpoint file to start a regular constant-pH simulation.",
+  "input": {
+    "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
+    "dir": "{name}-output",
+    "structure": "{name}-water.cif"
+  },
+  "output": {
+    "dir": "{name}-simulation",
+    "basename": "{name}"
+  },
+  "forcefield": {
+    "_comment1": "Standard, included xml files. Don't forget -obc2 files if using implicit.",
+    "default": [
+      "amber10-constph.xml",
+      "gaff.xml",
+      "tip3p.xml"
+    ],
+    "_comment2": "Custom generated xml file (needs to be in input dir.",
+    "user": [
+      "{name}.xml"
+    ]
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D"
+  },
+  "system": {
+    "_comment1": "Systemwide settings, such as temperature, and long range method",
+    "_comment2": "If PME left out, nocutoff is used.",
+    "PME": {
+      "_comment": "Ewald + periodic system settings",
+      "ewald_error_tolerance": 1.0e-5,
+      "switching_distance_nm": 0.85,
+      "nonbonded_cutoff_nm": 1.0,
+      "barostat_interval": 25,
+      "pressure_atm": 1.0
+    },
+    "temperature_k": 300.0,
+    "salt_concentration_molar": 0.150
+  },
+  "integrator": {
+    "timestep_fs": 2.0,
+    "constraint_tolerance": 1.0e-7,
+    "collision_rate_per_ps": 1.0
+  },
+  "preprocessing": {
+    "minimization_tolerance_kjmol": 1.0e-5,
+    "minimization_max_iterations": 30,
+    "num_thermalization_steps": 10
+  },
+  "importance": {
+    "_comment": "Add this block if you wish to use importance sampling. Specify the fixed state as a list of integers for each titratable residue.",
+    "systematic": true
+  },
+  "reference_free_energies": {
+    "_comment": "This block contains reference free energies obtained by calibration for each residue and each state.  Keys should be residue names, and results a list of free energy values for each state.",
+    "FD3": [
+      3.0,
+      1.0,
+      4.0,
+      1.0,
+      5.0,
+      9.0,
+      2.0,
+      7.0
+    ]
+  }
+}
\ No newline at end of file
diff --git a/protons/tests/cli-tests/run-cli/run_calibration-v1.json b/protons/tests/cli-tests/run-cli/run_calibration-v1.json
new file mode 100644
index 0000000..7571fa8
--- /dev/null
+++ b/protons/tests/cli-tests/run-cli/run_calibration-v1.json
@@ -0,0 +1,41 @@
+{
+  "_comment": "This script runs a calibration starting from a checkpoint.",
+  "input": {
+    "_comment": "Simulation requires a checkpoint xml file. Please specify the input directory under dir.",
+    "dir": "{name}-calibration",
+    "checkpoint": "{name}-checkpoint-{previous_run_idx}.xml"
+  },
+  "output": {
+    "dir": "{name}-calibration",
+    "basename": "{name}"
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D",
+    "previous_run_idx": 0,
+    "run_idx": 1
+  },
+  "run": {
+    "md_steps_between_updates": 10,
+    "total_update_attempts": 3,
+    "perturbations_per_ncmc_trial": 3,
+    "propagations_per_ncmc_step": 1,
+    "counter-ion": false,
+    "timeout_sec": 21599
+  },
+  "reporters": {
+    "metadata": true,
+    "titration": {
+      "frequency": 1
+    },
+    "coordinates": {
+      "frequency": 100
+    },
+    "sams": {
+      "frequency": 1
+    },
+    "ncmc": {
+      "frequency" : 1
+    }
+  }
+}
diff --git a/protons/tests/cli-tests/run-cli/run_equilibrium-v1.json b/protons/tests/cli-tests/run-cli/run_equilibrium-v1.json
new file mode 100644
index 0000000..eb2d0f4
--- /dev/null
+++ b/protons/tests/cli-tests/run-cli/run_equilibrium-v1.json
@@ -0,0 +1,38 @@
+{
+  "_comment": "This script runs an equilibrium constant-pH simulation starting from a checkpoint.",
+  "input": {
+    "_comment": "Simulation requires a checkpoint xml file. Please specify the input directory under dir.",
+    "dir": "{name}-simulation",
+    "checkpoint": "{name}-checkpoint-{previous_run_idx}.xml"
+  },
+  "output": {
+    "dir": "{name}-simulation",
+    "basename": "{name}"
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D",
+    "previous_run_idx": 0,
+    "run_idx": 1
+  },
+  "run": {
+    "md_steps_between_updates": 10,
+    "total_update_attempts": 3,
+    "perturbations_per_ncmc_trial": 3,
+    "propagations_per_ncmc_step": 1,
+    "counter-ion": false,
+    "timeout_sec": 21599
+  },
+  "reporters": {
+    "metadata": true,
+    "titration": {
+      "frequency": 1
+    },
+    "coordinates": {
+      "frequency": 100
+    },    
+    "ncmc": {
+      "frequency" : 1
+    }
+  }
+}
diff --git a/protons/tests/test_scripts.py b/protons/tests/test_scripts.py
new file mode 100644
index 0000000..ea4916b
--- /dev/null
+++ b/protons/tests/test_scripts.py
@@ -0,0 +1,81 @@
+"""This module tests the scripts included with protons."""
+import os
+import pytest
+from protons.scripts import run_parametrize_ligand, run_prep_ffxml, run_simulation, cli
+from .utilities import hasOpenEye, hasCUDA, is_schrodinger_suite_installed as hasEpik
+from . import get_test_data
+
+
+# TODO make temporary input dir, copy input files and clean afterwards for these tests.
+
+
+class TestParameterizationScript:
+    """Test cli scripts for parametrizing molecules."""
+
+    input_dir = get_test_data("param-cli", "testsystems/cli-tests")
+
+    @pytest.mark.skipif(
+        not (hasOpenEye and hasEpik()), reason="Needs Schrödinger and OpenEye."
+    )
+    def test_from_mae_with_epik(self):
+        """Test parametrizing a molecule from a maestro file"""
+        input_file = os.path.join(
+            TestParameterizationScript.input_dir, "ligand-setup-with-epik.json"
+        )
+        os.chdir(TestParameterizationScript.input_dir)
+        run_parametrize_ligand(input_file)
+
+    @pytest.mark.skipif(
+        not (hasOpenEye and hasEpik()), reason="Needs Schrödinger and OpenEye."
+    )
+    def test_from_smiles_with_epik(self):
+        assert False
+
+    @pytest.mark.skipif(not hasOpenEye, reason="Needs OpenEye.")
+    def test_from_mae_without_epik(self):
+        assert False
+
+    @pytest.mark.slowtest
+    @pytest.mark.skipif(not hasOpenEye, reason="Needs OpenEye.")
+    def test_dense_omega(self):
+        """Test dense conformer script."""
+        assert False
+
+
+class TestPreparationScript:
+    input_dir = get_test_data("prep-cli", "testsystems/cli-tests")
+
+    def test_prepare_sams(self):
+        assert False
+
+    def test_prepare_implicit_solvent(self):
+        assert False
+
+    def test_prepare_equil(self):
+        assert False
+
+    def test_prepare_ais(self):
+        assert False
+
+    def test_prepare_ais_systematic(self):
+        assert False
+
+
+class TestRunScript:
+    input_dir = get_test_data("run-cli", "testsystems/cli-tests")
+
+    def test_prepare_sams(self):
+        assert False
+
+    def test_prepare_implicit_solvent(self):
+        assert False
+
+    def test_prepare_equil(self):
+        assert False
+
+    def test_prepare_ais(self):
+        assert False
+
+
+class TestCLI:
+    pass

From 324ba5cdb3a6dc55635956a224f4fc1c1191cb6e Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Tue, 26 Mar 2019 18:41:01 -0400
Subject: [PATCH 10/20] Fix and set up parametrization test suite

Adds tests and fixes ligands module so that the param script works as
expected.
---
 protons/app/ligands.py                        |   2 +-
 protons/scripts/run_parametrize_ligand.py     |   2 +-
 .../ligand-setup-from-smiles-dense.json       |  43 +++++++
 .../param-cli/ligand-setup-from-smiles.json   |   4 +-
 .../param-cli/ligand-setup-with-epik.json     |  12 +-
 ...up.json => ligand-setup-without-epik.json} |   2 +-
 protons/tests/test_scripts.py                 | 120 +++++++++++++++---
 protons/tests/utilities.py                    |  14 ++
 8 files changed, 172 insertions(+), 27 deletions(-)
 create mode 100644 protons/tests/cli-tests/param-cli/ligand-setup-from-smiles-dense.json
 rename protons/tests/cli-tests/param-cli/{ligand-setup.json => ligand-setup-without-epik.json} (97%)

diff --git a/protons/app/ligands.py b/protons/app/ligands.py
index 6ac70ae..1292c65 100644
--- a/protons/app/ligands.py
+++ b/protons/app/ligands.py
@@ -1765,7 +1765,7 @@ def prepare_calibration_systems(
         )
 
     _, vacuum_extension = os.path.splitext(vacuum_file)
-    if vacuum_extension == ".pdf":
+    if vacuum_extension == ".pdb":
         pdb = app.PDBFile(vacuum_file)
     elif vacuum_extension == ".cif":
         pdb = app.PDBxFile(vacuum_file)
diff --git a/protons/scripts/run_parametrize_ligand.py b/protons/scripts/run_parametrize_ligand.py
index 44181a4..cc22511 100644
--- a/protons/scripts/run_parametrize_ligand.py
+++ b/protons/scripts/run_parametrize_ligand.py
@@ -109,7 +109,7 @@ def run_parametrize_main(inputfile):
 
     if not run_epik:
         # Previously generated mae file with the output from epik
-        oepik = epik["input"]["epik"].format(**format_vars)
+        oepik = inp["epik"].format(**format_vars)
     else:
         if "smiles" in epik["input"]:
             # Converts smiles to maestro file and uses that maestro file as input
diff --git a/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles-dense.json b/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles-dense.json
new file mode 100644
index 0000000..1a4ab72
--- /dev/null
+++ b/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles-dense.json
@@ -0,0 +1,43 @@
+{
+  "_comment": [
+    "This is to setup crizotinib from smiles",
+    "running through epik",
+    "parametrizing the states",
+    "and then creating a unified template.",
+    "Several output filenames will be completed using",
+    "For convenience, a few formatting strings such as {name}, {pH} are used",
+    "so make sure that those variables are defined in the parameters section of this file.",
+    "It will also create a solvent system that can be used to calibrate the ligand.",
+    "Ion concentrations should be specified later using saltswap, so this does not include any ions."
+  ],
+  "parameters": {
+    "_comment": "Any settings for the methods, or formatting fields for filenames should be entered here.",    
+    "pdb_resname": "EBI",
+    "pH": 7.4,
+    "format_vars" : {
+      "name": "crizotinib"
+    },
+    "omega_max_confs": -1
+  },
+  "input": {
+    "_comment": "A pdb file as source for the calibration structure.",
+    "dir": "./"
+
+  },
+  "epik": {
+    "input": {
+      "smiles": "C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4"
+    },
+    "output": {
+      "mae": "{name}-epik.mae"
+    },
+    "parameters": {
+      "max_penalty": 0,
+      "tautomerize": false
+    }
+  },
+  "output": {
+    "dir": "./",
+    "basename" : "{name}"
+  }
+}
\ No newline at end of file
diff --git a/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json b/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json
index b920420..045543b 100644
--- a/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json
+++ b/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json
@@ -17,7 +17,7 @@
     "format_vars" : {
       "name": "crizotinib"
     },
-    "omega_max_confs": 100
+    "omega_max_confs": 10
   },
   "input": {
     "_comment": "A pdb file as source for the calibration structure.",
@@ -37,7 +37,7 @@
     }
   },
   "output": {
-    "dir": "{name}-output-with-epik",
+    "dir": "./",
     "basename" : "{name}"
   }
 }
\ No newline at end of file
diff --git a/protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json b/protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json
index f68c4f8..b653f92 100644
--- a/protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json
+++ b/protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json
@@ -11,10 +11,10 @@
     "Ion concentrations should be specified later using saltswap, so this does not include any ions."
   ],
   "parameters": {
-    "_comment": "Any settings for the methods, or formatting fields for filenames should be entered here.",    
+    "_comment": "Any settings for the methods, or formatting fields for filenames should be entered here.",
     "pdb_resname": "FD3",
     "pH": 7.8,
-    "format_vars" : {
+    "format_vars": {
       "name": "1D"
     }
   },
@@ -24,7 +24,9 @@
     "structure": "{name}-source.pdb"
   },
   "epik": {
-    "input": "{name}-input.mae",
+    "input": {
+      "mae": "{name}-input.mae"
+    },
     "output": {
       "mae": "1D-7.8-10kT-epik.mae"
     },
@@ -34,7 +36,7 @@
     }
   },
   "output": {
-    "dir": "{name}-output-with-epik",
-    "basename" : "{name}"
+    "dir": "./",
+    "basename": "{name}"
   }
 }
\ No newline at end of file
diff --git a/protons/tests/cli-tests/param-cli/ligand-setup.json b/protons/tests/cli-tests/param-cli/ligand-setup-without-epik.json
similarity index 97%
rename from protons/tests/cli-tests/param-cli/ligand-setup.json
rename to protons/tests/cli-tests/param-cli/ligand-setup-without-epik.json
index 9ed13e1..df85902 100644
--- a/protons/tests/cli-tests/param-cli/ligand-setup.json
+++ b/protons/tests/cli-tests/param-cli/ligand-setup-without-epik.json
@@ -27,7 +27,7 @@
     "epik": "{name}-epik-out.mae"
   },    
   "output": {
-    "dir": "{name}-output",
+    "dir": "./",
     "basename": "{name}"
   }
   
diff --git a/protons/tests/test_scripts.py b/protons/tests/test_scripts.py
index ea4916b..ab927dc 100644
--- a/protons/tests/test_scripts.py
+++ b/protons/tests/test_scripts.py
@@ -2,48 +2,134 @@
 import os
 import pytest
 from protons.scripts import run_parametrize_ligand, run_prep_ffxml, run_simulation, cli
-from .utilities import hasOpenEye, hasCUDA, is_schrodinger_suite_installed as hasEpik
+from .utilities import (
+    hasOpenEye,
+    hasCUDA,
+    is_schrodinger_suite_installed as hasEpik,
+    files_to_tempdir,
+)
 from . import get_test_data
+from shutil import copy, rmtree
 
 
-# TODO make temporary input dir, copy input files and clean afterwards for these tests.
-
-
+@pytest.mark.slowtest
 class TestParameterizationScript:
     """Test cli scripts for parametrizing molecules."""
 
-    input_dir = get_test_data("param-cli", "testsystems/cli-tests")
+    top_input_dir = get_test_data("param-cli", "cli-tests")
+
+    # Example template for ligand file names to copy over
+    trypsin_example = {
+        "structure": "1D-source.pdb",
+        "epik": "1D-epik-out.mae",
+        "mae": "1D-input.mae",
+    }
 
     @pytest.mark.skipif(
         not (hasOpenEye and hasEpik()), reason="Needs Schrödinger and OpenEye."
     )
     def test_from_mae_with_epik(self):
         """Test parametrizing a molecule from a maestro file"""
-        input_file = os.path.join(
-            TestParameterizationScript.input_dir, "ligand-setup-with-epik.json"
+        tmpdir = files_to_tempdir(
+            [
+                os.path.join(TestParameterizationScript.top_input_dir, filename)
+                for filename in TestParameterizationScript.trypsin_example.values()
+            ]
         )
-        os.chdir(TestParameterizationScript.input_dir)
-        run_parametrize_ligand(input_file)
+        json_input = "ligand-setup-with-epik.json"
+        copy(os.path.join(TestParameterizationScript.top_input_dir, json_input), tmpdir)
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform parametrization in the temp directory
+        run_parametrize_ligand.run_parametrize_main(json_input)
+
+        # check if output files were produced
+        assert os.path.isfile("1D-7.8-10kT-epik.mae"), "No epik output was produced"
+        assert os.path.isfile("1D.xml"), "No forcefield file was produced"
+        assert os.path.isfile("1D-h.xml"), "No hydrogen definitions file was produced"
+        assert os.path.isfile("1D-vacuum.cif"), "No vacuum system file was produced"
+        assert os.path.isfile("1D-water.cif"), "No water system file was produced"
+        os.chdir(olddir)
+        rmtree(tmpdir)  # clean files
 
     @pytest.mark.skipif(
         not (hasOpenEye and hasEpik()), reason="Needs Schrödinger and OpenEye."
     )
     def test_from_smiles_with_epik(self):
-        assert False
+        """Test parametrizing a molecule specified by smiles."""
+
+        # Has no input files beside the json
+        tmpdir = files_to_tempdir([])
+        json_input = "ligand-setup-from-smiles.json"
+        copy(os.path.join(TestParameterizationScript.top_input_dir, json_input), tmpdir)
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform parametrization in the temp directory
+        run_parametrize_ligand.run_parametrize_main(json_input)
+
+        # check if output files were produced
+        assert os.path.isfile("crizotinib-epik.mae"), "No epik output was produced"
+        assert os.path.isfile("crizotinib.xml"), "No forcefield file was produced"
+        assert os.path.isfile(
+            "crizotinib-h.xml"
+        ), "No hydrogen definitions file was produced"
+        os.chdir(olddir)
+        rmtree(tmpdir)  # clean files
 
     @pytest.mark.skipif(not hasOpenEye, reason="Needs OpenEye.")
     def test_from_mae_without_epik(self):
-        assert False
+        tmpdir = files_to_tempdir(
+            [
+                os.path.join(TestParameterizationScript.top_input_dir, filename)
+                for filename in TestParameterizationScript.trypsin_example.values()
+            ]
+        )
+        json_input = "ligand-setup-without-epik.json"
+        copy(os.path.join(TestParameterizationScript.top_input_dir, json_input), tmpdir)
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform parametrization in the temp directory
+        run_parametrize_ligand.run_parametrize_main(json_input)
+
+        # check if output files were produced
+        assert os.path.isfile("1D.xml"), "No forcefield file was produced"
+        assert os.path.isfile("1D-h.xml"), "No hydrogen definitions file was produced"
+        assert os.path.isfile("1D-vacuum.cif"), "No vacuum system file was produced"
+        assert os.path.isfile("1D-water.cif"), "No water system file was produced"
+        os.chdir(olddir)
+        rmtree(tmpdir)  # clean files
 
-    @pytest.mark.slowtest
-    @pytest.mark.skipif(not hasOpenEye, reason="Needs OpenEye.")
+    @pytest.mark.skipif(
+        not (hasOpenEye and hasEpik()), reason="Needs Schrödinger and OpenEye."
+    )
     def test_dense_omega(self):
         """Test dense conformer script."""
-        assert False
-
-
+        # Has no input files beside the json
+        tmpdir = files_to_tempdir([])
+        json_input = "ligand-setup-from-smiles-dense.json"
+        copy(os.path.join(TestParameterizationScript.top_input_dir, json_input), tmpdir)
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform parametrization in the temp directory
+        run_parametrize_ligand.run_parametrize_main(json_input)
+
+        # check if output files were produced
+        assert os.path.isfile("crizotinib-epik.mae"), "No epik output was produced"
+        assert os.path.isfile("crizotinib.xml"), "No forcefield file was produced"
+        assert os.path.isfile(
+            "crizotinib-h.xml"
+        ), "No hydrogen definitions file was produced"
+        os.chdir(olddir)
+        rmtree(tmpdir)
+
+
+@pytest.mark.slowtest
 class TestPreparationScript:
-    input_dir = get_test_data("prep-cli", "testsystems/cli-tests")
+    input_dir = get_test_data("prep-cli", "cli-tests")
 
     def test_prepare_sams(self):
         assert False
diff --git a/protons/tests/utilities.py b/protons/tests/utilities.py
index 786762b..218a841 100644
--- a/protons/tests/utilities.py
+++ b/protons/tests/utilities.py
@@ -6,6 +6,10 @@
 from simtk.openmm import app
 from protons.app.schrodinger import is_schrodinger_suite_installed
 from protons.app.integrators import GHMCIntegrator, GBAOABIntegrator
+import tempfile
+import shutil
+from typing import List
+
 
 try:
     openmm.Platform.getPlatformByName("CUDA")
@@ -38,6 +42,16 @@
     openeye_exception_message = str(e)
 
 
+def files_to_tempdir(files: List[str], suffix="protons-test", prefix="tmp") -> str:
+    """Make a temporary directory in the current directory, copy files over and return the location."""
+    newdir = tempfile.mkdtemp(prefix=prefix, suffix=suffix)
+
+    for filename in files:
+        shutil.copy(filename, newdir)
+
+    return newdir
+
+
 class SystemSetup:
     """Empty class for storing systems and relevant attributes"""
 

From f4da3ad202c1c80f9d59bb0fc5a9fe702d8958f5 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Thu, 28 Mar 2019 13:13:43 -0400
Subject: [PATCH 11/20] Clean up and add script tests

This adds tests for the prep script, and cleans up the structure for
the parametrization script.
---
 protons/scripts/run_parametrize_ligand.py     |    5 +-
 .../ligand-setup-from-smiles-dense.json       |    2 +-
 .../param-cli/ligand-setup-from-smiles.json   |    2 +-
 .../param-cli/ligand-setup-with-epik.json     |    2 +-
 .../param-cli/ligand-setup-without-epik.json  |    2 +-
 .../tests/cli-tests/prep-cli/1D-vacuum.cif    |  176 +
 protons/tests/cli-tests/prep-cli/1D-water.cif | 4088 +++++++++++++++++
 protons/tests/cli-tests/prep-cli/1D.xml       |  179 +
 .../prep-cli/prepare_calibration.json         |   14 +-
 .../prepare_calibration_implicit.json         |   51 -
 .../prepare_calibration_implicit.yaml         |   42 +
 .../prep-cli/prepare_importance_sampling.json |   12 +-
 .../prep-cli/prepare_simulation.json          |   12 +-
 ...repare_systematic_importance_sampling.json |   20 +-
 protons/tests/test_scripts.py                 |  176 +-
 15 files changed, 4675 insertions(+), 108 deletions(-)
 create mode 100644 protons/tests/cli-tests/prep-cli/1D-vacuum.cif
 create mode 100644 protons/tests/cli-tests/prep-cli/1D-water.cif
 create mode 100644 protons/tests/cli-tests/prep-cli/1D.xml
 delete mode 100644 protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.json
 create mode 100644 protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.yaml

diff --git a/protons/scripts/run_parametrize_ligand.py b/protons/scripts/run_parametrize_ligand.py
index cc22511..2515524 100644
--- a/protons/scripts/run_parametrize_ligand.py
+++ b/protons/scripts/run_parametrize_ligand.py
@@ -109,7 +109,7 @@ def run_parametrize_main(inputfile):
 
     if not run_epik:
         # Previously generated mae file with the output from epik
-        oepik = inp["epik"].format(**format_vars)
+        oepik = os.path.abspath(inp["epik"].format(**format_vars))
     else:
         if "smiles" in epik["input"]:
             # Converts smiles to maestro file and uses that maestro file as input
@@ -188,12 +188,13 @@ def run_parametrize_main(inputfile):
         # prepare solvated system
         prepare_calibration_systems(oextres, obase, offxml, ohxml)
 
-        os.chdir(lastdir)
     else:
         log.info("🚱 Solvated system generation skipped.")
 
     log.info(f"🖖 Script finished. Find your results in {odir}")
 
+    os.chdir(lastdir)
+
 
 if __name__ == "__main__":
 
diff --git a/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles-dense.json b/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles-dense.json
index 1a4ab72..09dbf5e 100644
--- a/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles-dense.json
+++ b/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles-dense.json
@@ -37,7 +37,7 @@
     }
   },
   "output": {
-    "dir": "./",
+    "dir": "./output",
     "basename" : "{name}"
   }
 }
\ No newline at end of file
diff --git a/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json b/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json
index 045543b..7629cb7 100644
--- a/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json
+++ b/protons/tests/cli-tests/param-cli/ligand-setup-from-smiles.json
@@ -37,7 +37,7 @@
     }
   },
   "output": {
-    "dir": "./",
+    "dir": "./output",
     "basename" : "{name}"
   }
 }
\ No newline at end of file
diff --git a/protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json b/protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json
index b653f92..159336b 100644
--- a/protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json
+++ b/protons/tests/cli-tests/param-cli/ligand-setup-with-epik.json
@@ -36,7 +36,7 @@
     }
   },
   "output": {
-    "dir": "./",
+    "dir": "./output",
     "basename": "{name}"
   }
 }
\ No newline at end of file
diff --git a/protons/tests/cli-tests/param-cli/ligand-setup-without-epik.json b/protons/tests/cli-tests/param-cli/ligand-setup-without-epik.json
index df85902..472f342 100644
--- a/protons/tests/cli-tests/param-cli/ligand-setup-without-epik.json
+++ b/protons/tests/cli-tests/param-cli/ligand-setup-without-epik.json
@@ -27,7 +27,7 @@
     "epik": "{name}-epik-out.mae"
   },    
   "output": {
-    "dir": "./",
+    "dir": "./output",
     "basename": "{name}"
   }
   
diff --git a/protons/tests/cli-tests/prep-cli/1D-vacuum.cif b/protons/tests/cli-tests/prep-cli/1D-vacuum.cif
new file mode 100644
index 0000000..4127fc4
--- /dev/null
+++ b/protons/tests/cli-tests/prep-cli/1D-vacuum.cif
@@ -0,0 +1,176 @@
+data_cell
+# Created with OpenMM 7.3, 2018-12-22
+#
+_cell.length_a        63.2770
+_cell.length_b        68.8320
+_cell.length_c        63.7150
+_cell.angle_alpha     90.0000
+_cell.angle_beta      90.0000
+_cell.angle_gamma     90.0000
+#
+loop_
+_struct_conn.id
+_struct_conn.conn_type_id
+_struct_conn.ptnr1_label_asym_id
+_struct_conn.ptnr1_label_comp_id
+_struct_conn.ptnr1_label_seq_id
+_struct_conn.ptnr1_label_atom_id
+_struct_conn.ptnr2_label_asym_id
+_struct_conn.ptnr2_label_comp_id
+_struct_conn.ptnr2_label_seq_id
+_struct_conn.ptnr2_label_atom_id
+bond1 covale A FD3      1 C66  A FD3      1 H1  
+bond2 covale A FD3      1 C64  A FD3      1 H2  
+bond3 covale A FD3      1 C63  A FD3      1 H3  
+bond4 covale A FD3      1 C62  A FD3      1 H4  
+bond5 covale A FD3      1 N43  A FD3      1 H5  
+bond6 covale A FD3      1 N43  A FD3      1 H6  
+bond7 covale A FD3      1 N54  A FD3      1 H8  
+bond8 covale A FD3      1 N54  A FD3      1 H7  
+bond9 covale A FD3      1 C34  A FD3      1 H9  
+bond10 covale A FD3      1 C34  A FD3      1 H10 
+bond11 covale A FD3      1 C31  A FD3      1 H11 
+bond12 covale A FD3      1 C71  A FD3      1 H13 
+bond13 covale A FD3      1 C71  A FD3      1 H12 
+bond14 covale A FD3      1 C72  A FD3      1 H15 
+bond15 covale A FD3      1 C72  A FD3      1 H14 
+bond16 covale A FD3      1 C74  A FD3      1 H17 
+bond17 covale A FD3      1 C74  A FD3      1 H16 
+bond18 covale A FD3      1 C75  A FD3      1 H18 
+bond19 covale A FD3      1 C75  A FD3      1 H19 
+bond20 covale A FD3      1 N40  A FD3      1 H20 
+bond21 covale A FD3      1 N40  A FD3      1 H21 
+bond22 covale A FD3      1 N29  A FD3      1 H22 
+bond23 covale A FD3      1 C3   A FD3      1 H23 
+bond24 covale A FD3      1 C4   A FD3      1 H24 
+bond25 covale A FD3      1 C1   A FD3      1 H25 
+bond26 covale A FD3      1 C5   A FD3      1 H26 
+bond27 covale A FD3      1 C6   A FD3      1 H27 
+bond28 covale A FD3      1 C7   A FD3      1 H28 
+bond29 covale A FD3      1 C8   A FD3      1 H29 
+bond30 covale A FD3      1 C65  A FD3      1 C66 
+bond31 covale A FD3      1 C65  A FD3      1 C64 
+bond32 covale A FD3      1 C65  A FD3      1 C34 
+bond33 covale A FD3      1 C66  A FD3      1 C61 
+bond34 covale A FD3      1 C64  A FD3      1 C63 
+bond35 covale A FD3      1 C63  A FD3      1 C62 
+bond36 covale A FD3      1 C62  A FD3      1 C61 
+bond37 covale A FD3      1 C61  A FD3      1 C25 
+bond38 covale A FD3      1 C25  A FD3      1 N43 
+bond39 covale A FD3      1 C25  A FD3      1 N54 
+bond40 covale A FD3      1 C34  A FD3      1 C31 
+bond41 covale A FD3      1 C31  A FD3      1 C35 
+bond42 covale A FD3      1 C31  A FD3      1 N29 
+bond43 covale A FD3      1 C35  A FD3      1 O36 
+bond44 covale A FD3      1 C35  A FD3      1 N81 
+bond45 covale A FD3      1 N81  A FD3      1 C71 
+bond46 covale A FD3      1 N81  A FD3      1 C75 
+bond47 covale A FD3      1 C71  A FD3      1 C72 
+bond48 covale A FD3      1 C72  A FD3      1 N40 
+bond49 covale A FD3      1 C74  A FD3      1 C75 
+bond50 covale A FD3      1 C74  A FD3      1 N40 
+bond51 covale A FD3      1 N29  A FD3      1 S12 
+bond52 covale A FD3      1 S12  A FD3      1 O32 
+bond53 covale A FD3      1 S12  A FD3      1 O33 
+bond54 covale A FD3      1 S12  A FD3      1 C2  
+bond55 covale A FD3      1 C2   A FD3      1 C3  
+bond56 covale A FD3      1 C2   A FD3      1 C1  
+bond57 covale A FD3      1 C3   A FD3      1 C4  
+bond58 covale A FD3      1 C4   A FD3      1 C10 
+bond59 covale A FD3      1 C9   A FD3      1 C10 
+bond60 covale A FD3      1 C9   A FD3      1 C1  
+bond61 covale A FD3      1 C9   A FD3      1 C8  
+bond62 covale A FD3      1 C10  A FD3      1 C5  
+bond63 covale A FD3      1 C5   A FD3      1 C6  
+bond64 covale A FD3      1 C6   A FD3      1 C7  
+bond65 covale A FD3      1 C7   A FD3      1 C8  
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.Cartn_x_esd
+_atom_site.Cartn_y_esd
+_atom_site.Cartn_z_esd
+_atom_site.occupancy_esd
+_atom_site.B_iso_or_equiv_esd
+_atom_site.pdbx_formal_charge
+_atom_site.auth_seq_id
+_atom_site.auth_comp_id
+_atom_site.auth_asym_id
+_atom_site.auth_atom_id
+_atom_site.pdbx_PDB_model_num
+ATOM      1 C   C65  . FD3  A ?     1 .    -3.2450     5.7480    20.2080  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C65     1
+ATOM      2 C   C66  . FD3  A ?     1 .    -3.8130     7.0280    20.1030  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C66     1
+ATOM      3 H   H1   . FD3  A ?     1 .    -4.8513     7.1356    20.4065  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H1     1
+ATOM      4 C   C64  . FD3  A ?     1 .    -1.8960     5.5640    19.8250  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C64     1
+ATOM      5 H   H2   . FD3  A ?     1 .    -1.4512     4.5765    19.8449  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H2     1
+ATOM      6 C   C63  . FD3  A ?     1 .    -1.1280     6.6450    19.3710  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C63     1
+ATOM      7 H   H3   . FD3  A ?     1 .    -0.0940     6.4947    19.0646  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H3     1
+ATOM      8 C   C62  . FD3  A ?     1 .    -1.7070     7.9240    19.2760  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C62     1
+ATOM      9 H   H4   . FD3  A ?     1 .    -1.0869     8.7369    18.9069  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H4     1
+ATOM     10 C   C61  . FD3  A ?     1 .    -3.0560     8.1170    19.6400  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C61     1
+ATOM     11 C   C25  . FD3  A ?     1 .    -3.6940     9.4740    19.5440  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C25     1
+ATOM     12 N   N43  . FD3  A ?     1 .    -2.9810    10.4910    19.1390  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N43     1
+ATOM     13 H   H5   . FD3  A ?     1 .    -3.3699    11.4238    19.1415  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H5     1
+ATOM     14 H   H6   . FD3  A ?     1 .    -2.0109    10.3593    18.8997  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H6     1
+ATOM     15 N   N54  . FD3  A ?     1 .    -4.9560     9.6140    19.8860  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N54     1
+ATOM     16 H   H8   . FD3  A ?     1 .    -5.4981     8.7933    20.1119  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H8     1
+ATOM     17 H   H7   . FD3  A ?     1 .    -5.4378    10.4848    19.7129  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H7     1
+ATOM     18 C   C34  . FD3  A ?     1 .    -4.0900     4.5600    20.7130  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C34     1
+ATOM     19 H   H9   . FD3  A ?     1 .    -3.7484     3.6416    20.2227  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H9     1
+ATOM     20 H   H10  . FD3  A ?     1 .    -5.1344     4.6721    20.3903  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H10     1
+ATOM     21 C   C31  . FD3  A ?     1 .    -4.0520     4.3820    22.2420  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C31     1
+ATOM     22 H   H11  . FD3  A ?     1 .    -4.2134     3.3144    22.4374  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H11     1
+ATOM     23 C   C35  . FD3  A ?     1 .    -2.7330     4.7590    22.8850  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C35     1
+ATOM     24 O   O36  . FD3  A ?     1 .    -2.7060     5.8960    23.3530  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O36     1
+ATOM     25 N   N81  . FD3  A ?     1 .    -1.6530     3.9220    22.9120  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N81     1
+ATOM     26 C   C71  . FD3  A ?     1 .    -1.5950     2.7340    22.0300  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C71     1
+ATOM     27 H   H13  . FD3  A ?     1 .    -2.5484     2.4492    21.5736  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H13     1
+ATOM     28 H   H12  . FD3  A ?     1 .    -0.8605     2.8964    21.2296  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H12     1
+ATOM     29 C   C72  . FD3  A ?     1 .    -1.1190     1.5670    22.9310  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C72     1
+ATOM     30 H   H15  . FD3  A ?     1 .    -0.8443     0.6955    22.3247  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H15     1
+ATOM     31 H   H14  . FD3  A ?     1 .    -1.9640     1.2801    23.5669  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H14     1
+ATOM     32 C   C74  . FD3  A ?     1 .     0.1300     3.3040    24.3760  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C74     1
+ATOM     33 H   H17  . FD3  A ?     1 .    -0.4830     3.3534    25.2843  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H17     1
+ATOM     34 H   H16  . FD3  A ?     1 .     1.1715     3.4823    24.6671  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H16     1
+ATOM     35 C   C75  . FD3  A ?     1 .    -0.3720     4.4270    23.4370  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C75     1
+ATOM     36 H   H18  . FD3  A ?     1 .     0.3382     4.6016    22.6174  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H18     1
+ATOM     37 H   H19  . FD3  A ?     1 .    -0.4873     5.3610    24.0083  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H19     1
+ATOM     38 N   N40  . FD3  A ?     1 .    -0.0250     1.9370    23.8060  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N40     1
+ATOM     39 H   H20  . FD3  A ?     1 .     0.8474     1.7525    23.2756  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H20     1
+ATOM     40 H   H21  . FD3  A ?     1 .     0.0280     1.2521    24.5854  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H21     1
+ATOM     41 N   N29  . FD3  A ?     1 .    -5.1560     5.1010    22.8930  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N29     1
+ATOM     42 H   H22  . FD3  A ?     1 .    -4.7252     5.8219    23.4721  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H22     1
+ATOM     43 S   S12  . FD3  A ?     1 .    -6.0160     4.3560    24.1820  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  S12     1
+ATOM     44 O   O32  . FD3  A ?     1 .    -7.0700     5.2380    24.6080  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O32     1
+ATOM     45 O   O33  . FD3  A ?     1 .    -6.2660     2.9880    23.8750  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O33     1
+ATOM     46 C   C2   . FD3  A ?     1 .    -4.7590     4.4100    25.3600  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C2     1
+ATOM     47 C   C3   . FD3  A ?     1 .    -4.4710     5.6480    25.9580  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C3     1
+ATOM     48 H   H23  . FD3  A ?     1 .    -5.0520     6.5362    25.7066  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H23     1
+ATOM     49 C   C4   . FD3  A ?     1 .    -3.4430     5.7550    26.9290  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C4     1
+ATOM     50 H   H24  . FD3  A ?     1 .    -3.2352     6.7111    27.4026  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H24     1
+ATOM     51 C   C9   . FD3  A ?     1 .    -3.0190     3.3300    26.6770  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C9     1
+ATOM     52 C   C10  . FD3  A ?     1 .    -2.7100     4.5860    27.2970  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C10     1
+ATOM     53 C   C1   . FD3  A ?     1 .    -4.0540     3.2590    25.7070  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C1     1
+ATOM     54 H   H25  . FD3  A ?     1 .    -4.3160     2.2987    25.2654  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H25     1
+ATOM     55 C   C5   . FD3  A ?     1 .    -1.6680     4.6280    28.2750  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C5     1
+ATOM     56 H   H26  . FD3  A ?     1 .    -1.4336     5.5660    28.7732  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H26     1
+ATOM     57 C   C6   . FD3  A ?     1 .    -0.9450     3.4410    28.6250  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C6     1
+ATOM     58 H   H27  . FD3  A ?     1 .    -0.1749     3.4810    29.3939  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H27     1
+ATOM     59 C   C7   . FD3  A ?     1 .    -1.2660     2.2110    28.0000  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C7     1
+ATOM     60 H   H28  . FD3  A ?     1 .    -0.7470     1.3039    28.3040  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H28     1
+ATOM     61 C   C8   . FD3  A ?     1 .    -2.2910     2.1500    27.0330  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C8     1
+ATOM     62 H   H29  . FD3  A ?     1 .    -2.5607     1.1909    26.5980  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H29     1
diff --git a/protons/tests/cli-tests/prep-cli/1D-water.cif b/protons/tests/cli-tests/prep-cli/1D-water.cif
new file mode 100644
index 0000000..1acda5c
--- /dev/null
+++ b/protons/tests/cli-tests/prep-cli/1D-water.cif
@@ -0,0 +1,4088 @@
+data_cell
+# Created with OpenMM 7.3, 2018-12-22
+#
+_cell.length_a        34.7283
+_cell.length_b        34.7283
+_cell.length_c        34.7283
+_cell.angle_alpha     90.0000
+_cell.angle_beta      90.0000
+_cell.angle_gamma     90.0000
+#
+loop_
+_struct_conn.id
+_struct_conn.conn_type_id
+_struct_conn.ptnr1_label_asym_id
+_struct_conn.ptnr1_label_comp_id
+_struct_conn.ptnr1_label_seq_id
+_struct_conn.ptnr1_label_atom_id
+_struct_conn.ptnr2_label_asym_id
+_struct_conn.ptnr2_label_comp_id
+_struct_conn.ptnr2_label_seq_id
+_struct_conn.ptnr2_label_atom_id
+bond1 covale A FD3      1 C66  A FD3      1 H1  
+bond2 covale A FD3      1 C64  A FD3      1 H2  
+bond3 covale A FD3      1 C63  A FD3      1 H3  
+bond4 covale A FD3      1 C62  A FD3      1 H4  
+bond5 covale A FD3      1 N43  A FD3      1 H5  
+bond6 covale A FD3      1 N43  A FD3      1 H6  
+bond7 covale A FD3      1 N54  A FD3      1 H8  
+bond8 covale A FD3      1 N54  A FD3      1 H7  
+bond9 covale A FD3      1 C34  A FD3      1 H9  
+bond10 covale A FD3      1 C34  A FD3      1 H10 
+bond11 covale A FD3      1 C31  A FD3      1 H11 
+bond12 covale A FD3      1 C71  A FD3      1 H13 
+bond13 covale A FD3      1 C71  A FD3      1 H12 
+bond14 covale A FD3      1 C72  A FD3      1 H15 
+bond15 covale A FD3      1 C72  A FD3      1 H14 
+bond16 covale A FD3      1 C74  A FD3      1 H17 
+bond17 covale A FD3      1 C74  A FD3      1 H16 
+bond18 covale A FD3      1 C75  A FD3      1 H18 
+bond19 covale A FD3      1 C75  A FD3      1 H19 
+bond20 covale A FD3      1 N40  A FD3      1 H20 
+bond21 covale A FD3      1 N40  A FD3      1 H21 
+bond22 covale A FD3      1 N29  A FD3      1 H22 
+bond23 covale A FD3      1 C3   A FD3      1 H23 
+bond24 covale A FD3      1 C4   A FD3      1 H24 
+bond25 covale A FD3      1 C1   A FD3      1 H25 
+bond26 covale A FD3      1 C5   A FD3      1 H26 
+bond27 covale A FD3      1 C6   A FD3      1 H27 
+bond28 covale A FD3      1 C7   A FD3      1 H28 
+bond29 covale A FD3      1 C8   A FD3      1 H29 
+bond30 covale A FD3      1 C65  A FD3      1 C66 
+bond31 covale A FD3      1 C65  A FD3      1 C64 
+bond32 covale A FD3      1 C65  A FD3      1 C34 
+bond33 covale A FD3      1 C66  A FD3      1 C61 
+bond34 covale A FD3      1 C64  A FD3      1 C63 
+bond35 covale A FD3      1 C63  A FD3      1 C62 
+bond36 covale A FD3      1 C62  A FD3      1 C61 
+bond37 covale A FD3      1 C61  A FD3      1 C25 
+bond38 covale A FD3      1 C25  A FD3      1 N43 
+bond39 covale A FD3      1 C25  A FD3      1 N54 
+bond40 covale A FD3      1 C34  A FD3      1 C31 
+bond41 covale A FD3      1 C31  A FD3      1 C35 
+bond42 covale A FD3      1 C31  A FD3      1 N29 
+bond43 covale A FD3      1 C35  A FD3      1 O36 
+bond44 covale A FD3      1 C35  A FD3      1 N81 
+bond45 covale A FD3      1 N81  A FD3      1 C71 
+bond46 covale A FD3      1 N81  A FD3      1 C75 
+bond47 covale A FD3      1 C71  A FD3      1 C72 
+bond48 covale A FD3      1 C72  A FD3      1 N40 
+bond49 covale A FD3      1 C74  A FD3      1 C75 
+bond50 covale A FD3      1 C74  A FD3      1 N40 
+bond51 covale A FD3      1 N29  A FD3      1 S12 
+bond52 covale A FD3      1 S12  A FD3      1 O32 
+bond53 covale A FD3      1 S12  A FD3      1 O33 
+bond54 covale A FD3      1 S12  A FD3      1 C2  
+bond55 covale A FD3      1 C2   A FD3      1 C3  
+bond56 covale A FD3      1 C2   A FD3      1 C1  
+bond57 covale A FD3      1 C3   A FD3      1 C4  
+bond58 covale A FD3      1 C4   A FD3      1 C10 
+bond59 covale A FD3      1 C9   A FD3      1 C10 
+bond60 covale A FD3      1 C9   A FD3      1 C1  
+bond61 covale A FD3      1 C9   A FD3      1 C8  
+bond62 covale A FD3      1 C10  A FD3      1 C5  
+bond63 covale A FD3      1 C5   A FD3      1 C6  
+bond64 covale A FD3      1 C6   A FD3      1 C7  
+bond65 covale A FD3      1 C7   A FD3      1 C8  
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.Cartn_x_esd
+_atom_site.Cartn_y_esd
+_atom_site.Cartn_z_esd
+_atom_site.occupancy_esd
+_atom_site.B_iso_or_equiv_esd
+_atom_site.pdbx_formal_charge
+_atom_site.auth_seq_id
+_atom_site.auth_comp_id
+_atom_site.auth_asym_id
+_atom_site.auth_atom_id
+_atom_site.pdbx_PDB_model_num
+ATOM      1 C   C65  . FD3  A ?     1 .    -2.9345     5.7389    19.9388  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C65     1
+ATOM      2 C   C66  . FD3  A ?     1 .    -3.4805     6.9975    19.6167  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C66     1
+ATOM      3 H   H1   . FD3  A ?     1 .    -4.5598     7.1090    19.6625  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H1     1
+ATOM      4 C   C64  . FD3  A ?     1 .    -1.5405     5.5538    19.8795  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C64     1
+ATOM      5 H   H2   . FD3  A ?     1 .    -1.1010     4.5878    20.1100  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H2     1
+ATOM      6 C   C63  . FD3  A ?     1 .    -0.7058     6.6148    19.5059  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C63     1
+ATOM      7 H   H3   . FD3  A ?     1 .     0.3697     6.4706    19.4618  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H3     1
+ATOM      8 C   C62  . FD3  A ?     1 .    -1.2586     7.8556    19.1602  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C62     1
+ATOM      9 H   H4   . FD3  A ?     1 .    -0.5785     8.6408    18.8435  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H4     1
+ATOM     10 C   C61  . FD3  A ?     1 .    -2.6544     8.0742    19.2085  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C61     1
+ATOM     11 C   C25  . FD3  A ?     1 .    -3.2348     9.3978    18.8144  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C25     1
+ATOM     12 N   N43  . FD3  A ?     1 .    -2.4100    10.4361    18.4252  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N43     1
+ATOM     13 H   H5   . FD3  A ?     1 .    -2.7577    11.1768    17.8295  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H5     1
+ATOM     14 H   H6   . FD3  A ?     1 .    -1.4543    10.4815    18.7553  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H6     1
+ATOM     15 N   N54  . FD3  A ?     1 .    -4.6011     9.5823    18.8346  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N54     1
+ATOM     16 H   H8   . FD3  A ?     1 .    -5.2122     8.7764    18.8713  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H8     1
+ATOM     17 H   H7   . FD3  A ?     1 .    -4.9626    10.4286    18.4132  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H7     1
+ATOM     18 C   C34  . FD3  A ?     1 .    -3.8540     4.5624    20.2698  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C34     1
+ATOM     19 H   H9   . FD3  A ?     1 .    -3.4247     3.6475    19.8432  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H9     1
+ATOM     20 H   H10  . FD3  A ?     1 .    -4.8091     4.6828    19.7441  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H10     1
+ATOM     21 C   C31  . FD3  A ?     1 .    -4.1491     4.3317    21.7765  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C31     1
+ATOM     22 H   H11  . FD3  A ?     1 .    -4.5951     3.3314    21.8381  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H11     1
+ATOM     23 C   C35  . FD3  A ?     1 .    -2.8481     4.3190    22.6366  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C35     1
+ATOM     24 O   O36  . FD3  A ?     1 .    -2.5446     5.3293    23.2519  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O36     1
+ATOM     25 N   N81  . FD3  A ?     1 .    -2.0297     3.1845    22.7014  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N81     1
+ATOM     26 C   C71  . FD3  A ?     1 .    -2.1974     2.0071    21.7965  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C71     1
+ATOM     27 H   H13  . FD3  A ?     1 .    -3.2555     1.7356    21.6966  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H13     1
+ATOM     28 H   H12  . FD3  A ?     1 .    -1.8320     2.2733    20.7970  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H12     1
+ATOM     29 C   C72  . FD3  A ?     1 .    -1.4450     0.7292    22.2415  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C72     1
+ATOM     30 H   H15  . FD3  A ?     1 .    -1.4533     0.0006    21.4295  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H15     1
+ATOM     31 H   H14  . FD3  A ?     1 .    -1.9663     0.2926    23.0947  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H14     1
+ATOM     32 C   C74  . FD3  A ?     1 .    -0.0286     2.0024    23.7963  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C74     1
+ATOM     33 H   H17  . FD3  A ?     1 .    -0.5682     1.5518    24.6306  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H17     1
+ATOM     34 H   H16  . FD3  A ?     1 .     0.9963     2.1976    24.1154  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H16     1
+ATOM     35 C   C75  . FD3  A ?     1 .    -0.7175     3.3221    23.3993  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C75     1
+ATOM     36 H   H18  . FD3  A ?     1 .    -0.0379     3.8810    22.7443  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H18     1
+ATOM     37 H   H19  . FD3  A ?     1 .    -0.8411     3.9221    24.3092  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H19     1
+ATOM     38 N   N40  . FD3  A ?     1 .    -0.0027     0.9927    22.6583  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N40     1
+ATOM     39 H   H20  . FD3  A ?     1 .     0.5395     1.3768    21.8707  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H20     1
+ATOM     40 H   H21  . FD3  A ?     1 .     0.4758     0.1195    22.9234  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H21     1
+ATOM     41 N   N29  . FD3  A ?     1 .    -5.1277     5.3551    22.2487  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N29     1
+ATOM     42 H   H22  . FD3  A ?     1 .    -4.5915     6.0145    22.8109  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H22     1
+ATOM     43 S   S12  . FD3  A ?     1 .    -6.1934     4.9166    23.4425  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  S12     1
+ATOM     44 O   O32  . FD3  A ?     1 .    -7.2917     5.8562    23.2491  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O32     1
+ATOM     45 O   O33  . FD3  A ?     1 .    -6.3277     3.4672    23.3766  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O33     1
+ATOM     46 C   C2   . FD3  A ?     1 .    -5.2314     5.3393    24.8783  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C2     1
+ATOM     47 C   C3   . FD3  A ?     1 .    -5.0583     6.6804    25.2719  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C3     1
+ATOM     48 H   H23  . FD3  A ?     1 .    -5.5190     7.4853    24.7068  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H23     1
+ATOM     49 C   C4   . FD3  A ?     1 .    -4.2896     6.9802    26.4072  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C4     1
+ATOM     50 H   H24  . FD3  A ?     1 .    -4.1534     8.0162    26.7032  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H24     1
+ATOM     51 C   C9   . FD3  A ?     1 .    -3.8927     4.6054    26.7817  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C9     1
+ATOM     52 C   C10  . FD3  A ?     1 .    -3.6966     5.9502    27.1600  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C10     1
+ATOM     53 C   C1   . FD3  A ?     1 .    -4.6600     4.3022    25.6436  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C1     1
+ATOM     54 H   H25  . FD3  A ?     1 .    -4.8075     3.2625    25.3665  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H25     1
+ATOM     55 C   C5   . FD3  A ?     1 .    -2.9199     6.2541    28.2897  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C5     1
+ATOM     56 H   H26  . FD3  A ?     1 .    -2.7593     7.2869    28.5845  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H26     1
+ATOM     57 C   C6   . FD3  A ?     1 .    -2.3347     5.2244    29.0427  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C6     1
+ATOM     58 H   H27  . FD3  A ?     1 .    -1.7292     5.4630    29.9120  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H27     1
+ATOM     59 C   C7   . FD3  A ?     1 .    -2.5324     3.8855    28.6733  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C7     1
+ATOM     60 H   H28  . FD3  A ?     1 .    -2.0896     3.0878    29.2624  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H28     1
+ATOM     61 C   C8   . FD3  A ?     1 .    -3.3127     3.5742    27.5483  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C8     1
+ATOM     62 H   H29  . FD3  A ?     1 .    -3.4714     2.5350    27.2758  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H29     1
+ATOM     63 O   O    . HOH  B ?     1 .   -15.1917     2.2507    20.8764  0.0  0.0  ?  ?  ?  ?  ?  .      1  HOH B    O     1
+ATOM     64 H   H1   . HOH  B ?     1 .   -15.6143     2.9125    21.4237  0.0  0.0  ?  ?  ?  ?  ?  .      1  HOH B   H1     1
+ATOM     65 H   H2   . HOH  B ?     1 .   -15.1754     1.4636    21.4208  0.0  0.0  ?  ?  ?  ?  ?  .      1  HOH B   H2     1
+ATOM     66 O   O    . HOH  B ?     2 .    -1.9450     4.7648     9.7382  0.0  0.0  ?  ?  ?  ?  ?  .      2  HOH B    O     1
+ATOM     67 H   H1   . HOH  B ?     2 .    -1.4701     5.4144    10.2567  0.0  0.0  ?  ?  ?  ?  ?  .      2  HOH B   H1     1
+ATOM     68 H   H2   . HOH  B ?     2 .    -2.7039     5.2381     9.3972  0.0  0.0  ?  ?  ?  ?  ?  .      2  HOH B   H2     1
+ATOM     69 O   O    . HOH  B ?     3 .     1.9328    -5.1470    37.2370  0.0  0.0  ?  ?  ?  ?  ?  .      3  HOH B    O     1
+ATOM     70 H   H1   . HOH  B ?     3 .     1.3079    -5.7945    37.5633  0.0  0.0  ?  ?  ?  ?  ?  .      3  HOH B   H1     1
+ATOM     71 H   H2   . HOH  B ?     3 .     1.3921    -4.4944    36.7921  0.0  0.0  ?  ?  ?  ?  ?  .      3  HOH B   H2     1
+ATOM     72 O   O    . HOH  B ?     4 .   -13.2533    16.1866    10.2632  0.0  0.0  ?  ?  ?  ?  ?  .      4  HOH B    O     1
+ATOM     73 H   H1   . HOH  B ?     4 .   -14.0832    15.9450    10.6746  0.0  0.0  ?  ?  ?  ?  ?  .      4  HOH B   H1     1
+ATOM     74 H   H2   . HOH  B ?     4 .   -12.9659    16.9644    10.7414  0.0  0.0  ?  ?  ?  ?  ?  .      4  HOH B   H2     1
+ATOM     75 O   O    . HOH  B ?     5 .    -0.0343    -9.7290    28.1427  0.0  0.0  ?  ?  ?  ?  ?  .      5  HOH B    O     1
+ATOM     76 H   H1   . HOH  B ?     5 .    -0.1575   -10.5432    27.6547  0.0  0.0  ?  ?  ?  ?  ?  .      5  HOH B   H1     1
+ATOM     77 H   H2   . HOH  B ?     5 .     0.5316    -9.1972    27.5832  0.0  0.0  ?  ?  ?  ?  ?  .      5  HOH B   H2     1
+ATOM     78 O   O    . HOH  B ?     6 .   -13.4845     7.2100    28.8246  0.0  0.0  ?  ?  ?  ?  ?  .      6  HOH B    O     1
+ATOM     79 H   H1   . HOH  B ?     6 .   -14.0222     7.7876    29.3663  0.0  0.0  ?  ?  ?  ?  ?  .      6  HOH B   H1     1
+ATOM     80 H   H2   . HOH  B ?     6 .   -12.7718     7.7679    28.5131  0.0  0.0  ?  ?  ?  ?  ?  .      6  HOH B   H2     1
+ATOM     81 O   O    . HOH  B ?     7 .    -8.4220     0.5694    17.9476  0.0  0.0  ?  ?  ?  ?  ?  .      7  HOH B    O     1
+ATOM     82 H   H1   . HOH  B ?     7 .    -9.0633    -0.0823    18.2306  0.0  0.0  ?  ?  ?  ?  ?  .      7  HOH B   H1     1
+ATOM     83 H   H2   . HOH  B ?     7 .    -7.6421     0.3812    18.4696  0.0  0.0  ?  ?  ?  ?  ?  .      7  HOH B   H2     1
+ATOM     84 O   O    . HOH  B ?     8 .   -15.1278    -4.9582    15.3095  0.0  0.0  ?  ?  ?  ?  ?  .      8  HOH B    O     1
+ATOM     85 H   H1   . HOH  B ?     8 .   -15.6142    -5.7774    15.4021  0.0  0.0  ?  ?  ?  ?  ?  .      8  HOH B   H1     1
+ATOM     86 H   H2   . HOH  B ?     8 .   -15.6170    -4.4615    14.6536  0.0  0.0  ?  ?  ?  ?  ?  .      8  HOH B   H2     1
+ATOM     87 O   O    . HOH  B ?     9 .   -19.6568     3.6984    15.1236  0.0  0.0  ?  ?  ?  ?  ?  .      9  HOH B    O     1
+ATOM     88 H   H1   . HOH  B ?     9 .   -20.5410     4.0342    14.9766  0.0  0.0  ?  ?  ?  ?  ?  .      9  HOH B   H1     1
+ATOM     89 H   H2   . HOH  B ?     9 .   -19.6448     2.8509    14.6787  0.0  0.0  ?  ?  ?  ?  ?  .      9  HOH B   H2     1
+ATOM     90 O   O    . HOH  B ?    10 .   -11.2016    -3.0719    24.2110  0.0  0.0  ?  ?  ?  ?  ?  .     10  HOH B    O     1
+ATOM     91 H   H1   . HOH  B ?    10 .   -11.4946    -3.7689    24.7980  0.0  0.0  ?  ?  ?  ?  ?  .     10  HOH B   H1     1
+ATOM     92 H   H2   . HOH  B ?    10 .   -11.0795    -3.5051    23.3662  0.0  0.0  ?  ?  ?  ?  ?  .     10  HOH B   H2     1
+ATOM     93 O   O    . HOH  B ?    11 .    -9.4143    -0.1398    12.0977  0.0  0.0  ?  ?  ?  ?  ?  .     11  HOH B    O     1
+ATOM     94 H   H1   . HOH  B ?    11 .    -9.9276     0.3194    12.7624  0.0  0.0  ?  ?  ?  ?  ?  .     11  HOH B   H1     1
+ATOM     95 H   H2   . HOH  B ?    11 .    -8.6103    -0.3957    12.5496  0.0  0.0  ?  ?  ?  ?  ?  .     11  HOH B   H2     1
+ATOM     96 O   O    . HOH  B ?    12 .     1.2510    -0.9642    13.7258  0.0  0.0  ?  ?  ?  ?  ?  .     12  HOH B    O     1
+ATOM     97 H   H1   . HOH  B ?    12 .     0.6314    -0.2839    13.4618  0.0  0.0  ?  ?  ?  ?  ?  .     12  HOH B   H1     1
+ATOM     98 H   H2   . HOH  B ?    12 .     2.0705    -0.4949    13.8817  0.0  0.0  ?  ?  ?  ?  ?  .     12  HOH B   H2     1
+ATOM     99 O   O    . HOH  B ?    13 .   -14.6616     2.9323    15.5127  0.0  0.0  ?  ?  ?  ?  ?  .     13  HOH B    O     1
+ATOM    100 H   H1   . HOH  B ?    13 .   -14.5516     2.9313    16.4635  0.0  0.0  ?  ?  ?  ?  ?  .     13  HOH B   H1     1
+ATOM    101 H   H2   . HOH  B ?    13 .   -15.4380     3.4713    15.3615  0.0  0.0  ?  ?  ?  ?  ?  .     13  HOH B   H2     1
+ATOM    102 O   O    . HOH  B ?    14 .     9.4408     6.8870    21.7297  0.0  0.0  ?  ?  ?  ?  ?  .     14  HOH B    O     1
+ATOM    103 H   H1   . HOH  B ?    14 .     9.2449     7.7142    22.1697  0.0  0.0  ?  ?  ?  ?  ?  .     14  HOH B   H1     1
+ATOM    104 H   H2   . HOH  B ?    14 .     9.9201     7.1421    20.9414  0.0  0.0  ?  ?  ?  ?  ?  .     14  HOH B   H2     1
+ATOM    105 O   O    . HOH  B ?    15 .   -18.0894    -3.7516    36.1962  0.0  0.0  ?  ?  ?  ?  ?  .     15  HOH B    O     1
+ATOM    106 H   H1   . HOH  B ?    15 .   -17.3212    -3.6722    36.7616  0.0  0.0  ?  ?  ?  ?  ?  .     15  HOH B   H1     1
+ATOM    107 H   H2   . HOH  B ?    15 .   -17.7414    -3.6818    35.3073  0.0  0.0  ?  ?  ?  ?  ?  .     15  HOH B   H2     1
+ATOM    108 O   O    . HOH  B ?    16 .    -7.2114    14.0070    21.0613  0.0  0.0  ?  ?  ?  ?  ?  .     16  HOH B    O     1
+ATOM    109 H   H1   . HOH  B ?    16 .    -6.2892    14.1077    20.8256  0.0  0.0  ?  ?  ?  ?  ?  .     16  HOH B   H1     1
+ATOM    110 H   H2   . HOH  B ?    16 .    -7.5944    13.5220    20.3303  0.0  0.0  ?  ?  ?  ?  ?  .     16  HOH B   H2     1
+ATOM    111 O   O    . HOH  B ?    17 .     7.8266    -6.2488    12.8676  0.0  0.0  ?  ?  ?  ?  ?  .     17  HOH B    O     1
+ATOM    112 H   H1   . HOH  B ?    17 .     7.0934    -5.7430    12.5170  0.0  0.0  ?  ?  ?  ?  ?  .     17  HOH B   H1     1
+ATOM    113 H   H2   . HOH  B ?    17 .     8.0261    -6.8879    12.1835  0.0  0.0  ?  ?  ?  ?  ?  .     17  HOH B   H2     1
+ATOM    114 O   O    . HOH  B ?    18 .    -3.0787     8.7760     8.0029  0.0  0.0  ?  ?  ?  ?  ?  .     18  HOH B    O     1
+ATOM    115 H   H1   . HOH  B ?    18 .    -3.1381     9.7226     7.8743  0.0  0.0  ?  ?  ?  ?  ?  .     18  HOH B   H1     1
+ATOM    116 H   H2   . HOH  B ?    18 .    -2.8075     8.4346     7.1507  0.0  0.0  ?  ?  ?  ?  ?  .     18  HOH B   H2     1
+ATOM    117 O   O    . HOH  B ?    19 .    -8.9768     5.8370    13.5266  0.0  0.0  ?  ?  ?  ?  ?  .     19  HOH B    O     1
+ATOM    118 H   H1   . HOH  B ?    19 .    -8.6585     6.4508    14.1885  0.0  0.0  ?  ?  ?  ?  ?  .     19  HOH B   H1     1
+ATOM    119 H   H2   . HOH  B ?    19 .    -9.8628     5.6142    13.8123  0.0  0.0  ?  ?  ?  ?  ?  .     19  HOH B   H2     1
+ATOM    120 O   O    . HOH  B ?    20 .    -1.7306    -5.9823    32.3719  0.0  0.0  ?  ?  ?  ?  ?  .     20  HOH B    O     1
+ATOM    121 H   H1   . HOH  B ?    20 .    -1.8615    -6.6280    33.0664  0.0  0.0  ?  ?  ?  ?  ?  .     20  HOH B   H1     1
+ATOM    122 H   H2   . HOH  B ?    20 .    -2.4211    -6.1703    31.7362  0.0  0.0  ?  ?  ?  ?  ?  .     20  HOH B   H2     1
+ATOM    123 O   O    . HOH  B ?    21 .     7.9717    -1.3640    22.3712  0.0  0.0  ?  ?  ?  ?  ?  .     21  HOH B    O     1
+ATOM    124 H   H1   . HOH  B ?    21 .     7.1089    -1.1016    22.0503  0.0  0.0  ?  ?  ?  ?  ?  .     21  HOH B   H1     1
+ATOM    125 H   H2   . HOH  B ?    21 .     7.9094    -1.2810    23.3228  0.0  0.0  ?  ?  ?  ?  ?  .     21  HOH B   H2     1
+ATOM    126 O   O    . HOH  B ?    22 .   -18.3958     9.3391    10.4146  0.0  0.0  ?  ?  ?  ?  ?  .     22  HOH B    O     1
+ATOM    127 H   H1   . HOH  B ?    22 .   -17.7138     9.9461    10.7020  0.0  0.0  ?  ?  ?  ?  ?  .     22  HOH B   H1     1
+ATOM    128 H   H2   . HOH  B ?    22 .   -18.3035     8.5827    10.9939  0.0  0.0  ?  ?  ?  ?  ?  .     22  HOH B   H2     1
+ATOM    129 O   O    . HOH  B ?    23 .   -10.6394    12.9343    36.8637  0.0  0.0  ?  ?  ?  ?  ?  .     23  HOH B    O     1
+ATOM    130 H   H1   . HOH  B ?    23 .   -11.1881    13.5147    36.3360  0.0  0.0  ?  ?  ?  ?  ?  .     23  HOH B   H1     1
+ATOM    131 H   H2   . HOH  B ?    23 .   -10.0587    13.5244    37.3441  0.0  0.0  ?  ?  ?  ?  ?  .     23  HOH B   H2     1
+ATOM    132 O   O    . HOH  B ?    24 .    -5.8133     2.6002     6.5787  0.0  0.0  ?  ?  ?  ?  ?  .     24  HOH B    O     1
+ATOM    133 H   H1   . HOH  B ?    24 .    -5.3945     1.8180     6.2194  0.0  0.0  ?  ?  ?  ?  ?  .     24  HOH B   H1     1
+ATOM    134 H   H2   . HOH  B ?    24 .    -6.5603     2.7590     6.0017  0.0  0.0  ?  ?  ?  ?  ?  .     24  HOH B   H2     1
+ATOM    135 O   O    . HOH  B ?    25 .   -15.5420    17.6774    33.6004  0.0  0.0  ?  ?  ?  ?  ?  .     25  HOH B    O     1
+ATOM    136 H   H1   . HOH  B ?    25 .   -14.8223    17.0675    33.4381  0.0  0.0  ?  ?  ?  ?  ?  .     25  HOH B   H1     1
+ATOM    137 H   H2   . HOH  B ?    25 .   -15.9449    17.8071    32.7418  0.0  0.0  ?  ?  ?  ?  ?  .     25  HOH B   H2     1
+ATOM    138 O   O    . HOH  B ?    26 .    -8.0649    12.0052    14.9972  0.0  0.0  ?  ?  ?  ?  ?  .     26  HOH B    O     1
+ATOM    139 H   H1   . HOH  B ?    26 .    -8.2400    12.8432    14.5689  0.0  0.0  ?  ?  ?  ?  ?  .     26  HOH B   H1     1
+ATOM    140 H   H2   . HOH  B ?    26 .    -7.5729    11.5022    14.3482  0.0  0.0  ?  ?  ?  ?  ?  .     26  HOH B   H2     1
+ATOM    141 O   O    . HOH  B ?    27 .    -4.6070    15.5259     9.2800  0.0  0.0  ?  ?  ?  ?  ?  .     27  HOH B    O     1
+ATOM    142 H   H1   . HOH  B ?    27 .    -4.9928    15.2739     8.4411  0.0  0.0  ?  ?  ?  ?  ?  .     27  HOH B   H1     1
+ATOM    143 H   H2   . HOH  B ?    27 .    -4.8837    14.8396     9.8872  0.0  0.0  ?  ?  ?  ?  ?  .     27  HOH B   H2     1
+ATOM    144 O   O    . HOH  B ?    28 .   -18.8808    -4.3175    12.7823  0.0  0.0  ?  ?  ?  ?  ?  .     28  HOH B    O     1
+ATOM    145 H   H1   . HOH  B ?    28 .   -18.6372    -5.0536    12.2210  0.0  0.0  ?  ?  ?  ?  ?  .     28  HOH B   H1     1
+ATOM    146 H   H2   . HOH  B ?    28 .   -18.0677    -3.8262    12.9000  0.0  0.0  ?  ?  ?  ?  ?  .     28  HOH B   H2     1
+ATOM    147 O   O    . HOH  B ?    29 .   -14.6323   -10.2418    23.5569  0.0  0.0  ?  ?  ?  ?  ?  .     29  HOH B    O     1
+ATOM    148 H   H1   . HOH  B ?    29 .   -14.5551   -11.1609    23.8131  0.0  0.0  ?  ?  ?  ?  ?  .     29  HOH B   H1     1
+ATOM    149 H   H2   . HOH  B ?    29 .   -14.4073   -10.2323    22.6266  0.0  0.0  ?  ?  ?  ?  ?  .     29  HOH B   H2     1
+ATOM    150 O   O    . HOH  B ?    30 .    -3.4672     2.8404    34.8644  0.0  0.0  ?  ?  ?  ?  ?  .     30  HOH B    O     1
+ATOM    151 H   H1   . HOH  B ?    30 .    -2.5434     2.6797    35.0568  0.0  0.0  ?  ?  ?  ?  ?  .     30  HOH B   H1     1
+ATOM    152 H   H2   . HOH  B ?    30 .    -3.4633     3.2647    34.0063  0.0  0.0  ?  ?  ?  ?  ?  .     30  HOH B   H2     1
+ATOM    153 O   O    . HOH  B ?    31 .    -8.8884    -8.3947    25.4471  0.0  0.0  ?  ?  ?  ?  ?  .     31  HOH B    O     1
+ATOM    154 H   H1   . HOH  B ?    31 .    -8.3332    -7.6151    25.4650  0.0  0.0  ?  ?  ?  ?  ?  .     31  HOH B   H1     1
+ATOM    155 H   H2   . HOH  B ?    31 .    -9.6441    -8.1636    25.9872  0.0  0.0  ?  ?  ?  ?  ?  .     31  HOH B   H2     1
+ATOM    156 O   O    . HOH  B ?    32 .    -5.0454   -10.5244    14.2986  0.0  0.0  ?  ?  ?  ?  ?  .     32  HOH B    O     1
+ATOM    157 H   H1   . HOH  B ?    32 .    -4.6754    -9.6477    14.1957  0.0  0.0  ?  ?  ?  ?  ?  .     32  HOH B   H1     1
+ATOM    158 H   H2   . HOH  B ?    32 .    -5.2840   -10.7900    13.4105  0.0  0.0  ?  ?  ?  ?  ?  .     32  HOH B   H2     1
+ATOM    159 O   O    . HOH  B ?    33 .   -13.2865    16.1735    16.3637  0.0  0.0  ?  ?  ?  ?  ?  .     33  HOH B    O     1
+ATOM    160 H   H1   . HOH  B ?    33 .   -12.6523    16.6291    16.9173  0.0  0.0  ?  ?  ?  ?  ?  .     33  HOH B   H1     1
+ATOM    161 H   H2   . HOH  B ?    33 .   -13.4915    16.7991    15.6688  0.0  0.0  ?  ?  ?  ?  ?  .     33  HOH B   H2     1
+ATOM    162 O   O    . HOH  B ?    34 .    -8.4344    -2.5865    33.6429  0.0  0.0  ?  ?  ?  ?  ?  .     34  HOH B    O     1
+ATOM    163 H   H1   . HOH  B ?    34 .    -8.4523    -1.9056    32.9703  0.0  0.0  ?  ?  ?  ?  ?  .     34  HOH B   H1     1
+ATOM    164 H   H2   . HOH  B ?    34 .    -7.7221    -2.3275    34.2276  0.0  0.0  ?  ?  ?  ?  ?  .     34  HOH B   H2     1
+ATOM    165 O   O    . HOH  B ?    35 .     8.0026     4.3792    13.3873  0.0  0.0  ?  ?  ?  ?  ?  .     35  HOH B    O     1
+ATOM    166 H   H1   . HOH  B ?    35 .     7.7440     4.6700    12.5128  0.0  0.0  ?  ?  ?  ?  ?  .     35  HOH B   H1     1
+ATOM    167 H   H2   . HOH  B ?    35 .     7.9524     5.1681    13.9271  0.0  0.0  ?  ?  ?  ?  ?  .     35  HOH B   H2     1
+ATOM    168 O   O    . HOH  B ?    36 .   -10.8888    -4.7953    10.7612  0.0  0.0  ?  ?  ?  ?  ?  .     36  HOH B    O     1
+ATOM    169 H   H1   . HOH  B ?    36 .   -10.2599    -4.2571    10.2805  0.0  0.0  ?  ?  ?  ?  ?  .     36  HOH B   H1     1
+ATOM    170 H   H2   . HOH  B ?    36 .   -11.4148    -4.1664    11.2552  0.0  0.0  ?  ?  ?  ?  ?  .     36  HOH B   H2     1
+ATOM    171 O   O    . HOH  B ?    37 .     3.5671    -2.0411    24.3878  0.0  0.0  ?  ?  ?  ?  ?  .     37  HOH B    O     1
+ATOM    172 H   H1   . HOH  B ?    37 .     3.8264    -2.9104    24.0821  0.0  0.0  ?  ?  ?  ?  ?  .     37  HOH B   H1     1
+ATOM    173 H   H2   . HOH  B ?    37 .     3.6526    -2.0862    25.3401  0.0  0.0  ?  ?  ?  ?  ?  .     37  HOH B   H2     1
+ATOM    174 O   O    . HOH  B ?    38 .   -12.5939     2.6857    13.7180  0.0  0.0  ?  ?  ?  ?  ?  .     38  HOH B    O     1
+ATOM    175 H   H1   . HOH  B ?    38 .   -13.2404     2.7115    14.4235  0.0  0.0  ?  ?  ?  ?  ?  .     38  HOH B   H1     1
+ATOM    176 H   H2   . HOH  B ?    38 .   -11.9992     1.9769    13.9633  0.0  0.0  ?  ?  ?  ?  ?  .     38  HOH B   H2     1
+ATOM    177 O   O    . HOH  B ?    39 .   -10.1784    -8.5337    18.9977  0.0  0.0  ?  ?  ?  ?  ?  .     39  HOH B    O     1
+ATOM    178 H   H1   . HOH  B ?    39 .   -10.1226    -8.4834    18.0435  0.0  0.0  ?  ?  ?  ?  ?  .     39  HOH B   H1     1
+ATOM    179 H   H2   . HOH  B ?    39 .   -10.4562    -7.6586    19.2683  0.0  0.0  ?  ?  ?  ?  ?  .     39  HOH B   H2     1
+ATOM    180 O   O    . HOH  B ?    40 .    -4.7467     2.9294    14.9027  0.0  0.0  ?  ?  ?  ?  ?  .     40  HOH B    O     1
+ATOM    181 H   H1   . HOH  B ?    40 .    -5.1627     3.7871    14.9890  0.0  0.0  ?  ?  ?  ?  ?  .     40  HOH B   H1     1
+ATOM    182 H   H2   . HOH  B ?    40 .    -5.4434     2.3556    14.5841  0.0  0.0  ?  ?  ?  ?  ?  .     40  HOH B   H2     1
+ATOM    183 O   O    . HOH  B ?    41 .   -12.5296     5.7167    19.4795  0.0  0.0  ?  ?  ?  ?  ?  .     41  HOH B    O     1
+ATOM    184 H   H1   . HOH  B ?    41 .   -13.1329     6.2964    19.9444  0.0  0.0  ?  ?  ?  ?  ?  .     41  HOH B   H1     1
+ATOM    185 H   H2   . HOH  B ?    41 .   -12.6163     4.8735    19.9242  0.0  0.0  ?  ?  ?  ?  ?  .     41  HOH B   H2     1
+ATOM    186 O   O    . HOH  B ?    42 .     2.0996    -8.0884    10.2144  0.0  0.0  ?  ?  ?  ?  ?  .     42  HOH B    O     1
+ATOM    187 H   H1   . HOH  B ?    42 .     1.6470    -8.6703     9.6039  0.0  0.0  ?  ?  ?  ?  ?  .     42  HOH B   H1     1
+ATOM    188 H   H2   . HOH  B ?    42 .     2.0924    -7.2344     9.7821  0.0  0.0  ?  ?  ?  ?  ?  .     42  HOH B   H2     1
+ATOM    189 O   O    . HOH  B ?    43 .     0.2885    10.8936    19.4762  0.0  0.0  ?  ?  ?  ?  ?  .     43  HOH B    O     1
+ATOM    190 H   H1   . HOH  B ?    43 .     0.5077    10.8133    20.4045  0.0  0.0  ?  ?  ?  ?  ?  .     43  HOH B   H1     1
+ATOM    191 H   H2   . HOH  B ?    43 .     1.0481    10.5338    19.0183  0.0  0.0  ?  ?  ?  ?  ?  .     43  HOH B   H2     1
+ATOM    192 O   O    . HOH  B ?    44 .   -13.1717    -4.1659    36.4950  0.0  0.0  ?  ?  ?  ?  ?  .     44  HOH B    O     1
+ATOM    193 H   H1   . HOH  B ?    44 .   -12.8305    -3.5533    37.1465  0.0  0.0  ?  ?  ?  ?  ?  .     44  HOH B   H1     1
+ATOM    194 H   H2   . HOH  B ?    44 .   -12.4553    -4.2748    35.8696  0.0  0.0  ?  ?  ?  ?  ?  .     44  HOH B   H2     1
+ATOM    195 O   O    . HOH  B ?    45 .    -9.7576    14.3009    34.0116  0.0  0.0  ?  ?  ?  ?  ?  .     45  HOH B    O     1
+ATOM    196 H   H1   . HOH  B ?    45 .    -9.7893    14.9240    33.2857  0.0  0.0  ?  ?  ?  ?  ?  .     45  HOH B   H1     1
+ATOM    197 H   H2   . HOH  B ?    45 .   -10.5009    14.5397    34.5655  0.0  0.0  ?  ?  ?  ?  ?  .     45  HOH B   H2     1
+ATOM    198 O   O    . HOH  B ?    46 .   -10.0139    13.8261    10.4931  0.0  0.0  ?  ?  ?  ?  ?  .     46  HOH B    O     1
+ATOM    199 H   H1   . HOH  B ?    46 .    -9.8884    14.7508    10.7062  0.0  0.0  ?  ?  ?  ?  ?  .     46  HOH B   H1     1
+ATOM    200 H   H2   . HOH  B ?    46 .    -9.1468    13.5218    10.2249  0.0  0.0  ?  ?  ?  ?  ?  .     46  HOH B   H2     1
+ATOM    201 O   O    . HOH  B ?    47 .   -14.8846    -8.4811    19.1997  0.0  0.0  ?  ?  ?  ?  ?  .     47  HOH B    O     1
+ATOM    202 H   H1   . HOH  B ?    47 .   -15.8343    -8.4908    19.3189  0.0  0.0  ?  ?  ?  ?  ?  .     47  HOH B   H1     1
+ATOM    203 H   H2   . HOH  B ?    47 .   -14.6398    -7.5609    19.2974  0.0  0.0  ?  ?  ?  ?  ?  .     47  HOH B   H2     1
+ATOM    204 O   O    . HOH  B ?    48 .    -6.7248     1.6364    33.2256  0.0  0.0  ?  ?  ?  ?  ?  .     48  HOH B    O     1
+ATOM    205 H   H1   . HOH  B ?    48 .    -6.8190     1.3106    32.3304  0.0  0.0  ?  ?  ?  ?  ?  .     48  HOH B   H1     1
+ATOM    206 H   H2   . HOH  B ?    48 .    -6.0174     1.1106    33.5991  0.0  0.0  ?  ?  ?  ?  ?  .     48  HOH B   H2     1
+ATOM    207 O   O    . HOH  B ?    49 .    -8.1964     9.8615    19.2979  0.0  0.0  ?  ?  ?  ?  ?  .     49  HOH B    O     1
+ATOM    208 H   H1   . HOH  B ?    49 .    -8.1656    10.6929    18.8246  0.0  0.0  ?  ?  ?  ?  ?  .     49  HOH B   H1     1
+ATOM    209 H   H2   . HOH  B ?    49 .    -8.5178     9.2304    18.6539  0.0  0.0  ?  ?  ?  ?  ?  .     49  HOH B   H2     1
+ATOM    210 O   O    . HOH  B ?    50 .    -4.0541    -6.9291    31.0602  0.0  0.0  ?  ?  ?  ?  ?  .     50  HOH B    O     1
+ATOM    211 H   H1   . HOH  B ?    50 .    -3.7512    -6.5739    30.2245  0.0  0.0  ?  ?  ?  ?  ?  .     50  HOH B   H1     1
+ATOM    212 H   H2   . HOH  B ?    50 .    -4.3285    -7.8230    30.8556  0.0  0.0  ?  ?  ?  ?  ?  .     50  HOH B   H2     1
+ATOM    213 O   O    . HOH  B ?    51 .    -5.2247     9.0228    14.3579  0.0  0.0  ?  ?  ?  ?  ?  .     51  HOH B    O     1
+ATOM    214 H   H1   . HOH  B ?    51 .    -5.8989     8.4864    14.7749  0.0  0.0  ?  ?  ?  ?  ?  .     51  HOH B   H1     1
+ATOM    215 H   H2   . HOH  B ?    51 .    -5.7133     9.6632    13.8408  0.0  0.0  ?  ?  ?  ?  ?  .     51  HOH B   H2     1
+ATOM    216 O   O    . HOH  B ?    52 .   -14.7663     3.4752    12.0218  0.0  0.0  ?  ?  ?  ?  ?  .     52  HOH B    O     1
+ATOM    217 H   H1   . HOH  B ?    52 .   -14.1066     3.0792    12.5912  0.0  0.0  ?  ?  ?  ?  ?  .     52  HOH B   H1     1
+ATOM    218 H   H2   . HOH  B ?    52 .   -15.6028     3.1860    12.3865  0.0  0.0  ?  ?  ?  ?  ?  .     52  HOH B   H2     1
+ATOM    219 O   O    . HOH  B ?    53 .    -7.4281    -6.1187    25.5509  0.0  0.0  ?  ?  ?  ?  ?  .     53  HOH B    O     1
+ATOM    220 H   H1   . HOH  B ?    53 .    -7.0361    -5.7140    24.7771  0.0  0.0  ?  ?  ?  ?  ?  .     53  HOH B   H1     1
+ATOM    221 H   H2   . HOH  B ?    53 .    -7.2901    -5.4809    26.2512  0.0  0.0  ?  ?  ?  ?  ?  .     53  HOH B   H2     1
+ATOM    222 O   O    . HOH  B ?    54 .   -17.6871    13.3837    11.6108  0.0  0.0  ?  ?  ?  ?  ?  .     54  HOH B    O     1
+ATOM    223 H   H1   . HOH  B ?    54 .   -18.0700    13.2706    12.4808  0.0  0.0  ?  ?  ?  ?  ?  .     54  HOH B   H1     1
+ATOM    224 H   H2   . HOH  B ?    54 .   -17.2934    12.5348    11.4096  0.0  0.0  ?  ?  ?  ?  ?  .     54  HOH B   H2     1
+ATOM    225 O   O    . HOH  B ?    55 .   -11.2521    -5.8957    19.5168  0.0  0.0  ?  ?  ?  ?  ?  .     55  HOH B    O     1
+ATOM    226 H   H1   . HOH  B ?    55 .   -12.2009    -5.8523    19.3980  0.0  0.0  ?  ?  ?  ?  ?  .     55  HOH B   H1     1
+ATOM    227 H   H2   . HOH  B ?    55 .   -10.8919    -5.6230    18.6729  0.0  0.0  ?  ?  ?  ?  ?  .     55  HOH B   H2     1
+ATOM    228 O   O    . HOH  B ?    56 .   -14.1652     7.3938    20.8625  0.0  0.0  ?  ?  ?  ?  ?  .     56  HOH B    O     1
+ATOM    229 H   H1   . HOH  B ?    56 .   -14.6020     7.3471    21.7129  0.0  0.0  ?  ?  ?  ?  ?  .     56  HOH B   H1     1
+ATOM    230 H   H2   . HOH  B ?    56 .   -13.5753     8.1439    20.9365  0.0  0.0  ?  ?  ?  ?  ?  .     56  HOH B   H2     1
+ATOM    231 O   O    . HOH  B ?    57 .    -7.7382    -5.9172    19.3918  0.0  0.0  ?  ?  ?  ?  ?  .     57  HOH B    O     1
+ATOM    232 H   H1   . HOH  B ?    57 .    -7.1150    -6.5890    19.1153  0.0  0.0  ?  ?  ?  ?  ?  .     57  HOH B   H1     1
+ATOM    233 H   H2   . HOH  B ?    57 .    -8.0554    -6.2198    20.2428  0.0  0.0  ?  ?  ?  ?  ?  .     57  HOH B   H2     1
+ATOM    234 O   O    . HOH  B ?    58 .    -9.3168     4.2803    17.2952  0.0  0.0  ?  ?  ?  ?  ?  .     58  HOH B    O     1
+ATOM    235 H   H1   . HOH  B ?    58 .   -10.1749     3.8696    17.4006  0.0  0.0  ?  ?  ?  ?  ?  .     58  HOH B   H1     1
+ATOM    236 H   H2   . HOH  B ?    58 .    -9.2931     4.9625    17.9662  0.0  0.0  ?  ?  ?  ?  ?  .     58  HOH B   H2     1
+ATOM    237 O   O    . HOH  B ?    59 .    -8.9768    -2.8443    14.9913  0.0  0.0  ?  ?  ?  ?  ?  .     59  HOH B    O     1
+ATOM    238 H   H1   . HOH  B ?    59 .    -9.0443    -3.7936    15.0940  0.0  0.0  ?  ?  ?  ?  ?  .     59  HOH B   H1     1
+ATOM    239 H   H2   . HOH  B ?    59 .    -9.7096    -2.4954    15.4987  0.0  0.0  ?  ?  ?  ?  ?  .     59  HOH B   H2     1
+ATOM    240 O   O    . HOH  B ?    60 .   -13.6964    17.4137     7.8651  0.0  0.0  ?  ?  ?  ?  ?  .     60  HOH B    O     1
+ATOM    241 H   H1   . HOH  B ?    60 .   -14.1084    18.1998     8.2237  0.0  0.0  ?  ?  ?  ?  ?  .     60  HOH B   H1     1
+ATOM    242 H   H2   . HOH  B ?    60 .   -13.4606    16.8944     8.6338  0.0  0.0  ?  ?  ?  ?  ?  .     60  HOH B   H2     1
+ATOM    243 O   O    . HOH  B ?    61 .    -5.1049     7.1012    11.2858  0.0  0.0  ?  ?  ?  ?  ?  .     61  HOH B    O     1
+ATOM    244 H   H1   . HOH  B ?    61 .    -4.8078     6.6760    10.4814  0.0  0.0  ?  ?  ?  ?  ?  .     61  HOH B   H1     1
+ATOM    245 H   H2   . HOH  B ?    61 .    -4.6478     6.6356    11.9862  0.0  0.0  ?  ?  ?  ?  ?  .     61  HOH B   H2     1
+ATOM    246 O   O    . HOH  B ?    62 .   -14.5126   -10.1399    10.2407  0.0  0.0  ?  ?  ?  ?  ?  .     62  HOH B    O     1
+ATOM    247 H   H1   . HOH  B ?    62 .   -14.0041   -10.4894    10.9725  0.0  0.0  ?  ?  ?  ?  ?  .     62  HOH B   H1     1
+ATOM    248 H   H2   . HOH  B ?    62 .   -14.3345    -9.1994    10.2522  0.0  0.0  ?  ?  ?  ?  ?  .     62  HOH B   H2     1
+ATOM    249 O   O    . HOH  B ?    63 .   -10.5979    -2.5769    12.7028  0.0  0.0  ?  ?  ?  ?  ?  .     63  HOH B    O     1
+ATOM    250 H   H1   . HOH  B ?    63 .   -10.0273    -2.7186    13.4582  0.0  0.0  ?  ?  ?  ?  ?  .     63  HOH B   H1     1
+ATOM    251 H   H2   . HOH  B ?    63 .   -10.3057    -1.7432    12.3343  0.0  0.0  ?  ?  ?  ?  ?  .     63  HOH B   H2     1
+ATOM    252 O   O    . HOH  B ?    64 .    -9.5224     6.7659    21.9954  0.0  0.0  ?  ?  ?  ?  ?  .     64  HOH B    O     1
+ATOM    253 H   H1   . HOH  B ?    64 .    -8.7312     6.4718    22.4468  0.0  0.0  ?  ?  ?  ?  ?  .     64  HOH B   H1     1
+ATOM    254 H   H2   . HOH  B ?    64 .   -10.2199     6.2144    22.3498  0.0  0.0  ?  ?  ?  ?  ?  .     64  HOH B   H2     1
+ATOM    255 O   O    . HOH  B ?    65 .   -11.1034    -1.5864    16.2420  0.0  0.0  ?  ?  ?  ?  ?  .     65  HOH B    O     1
+ATOM    256 H   H1   . HOH  B ?    65 .   -10.9138    -1.4909    17.1753  0.0  0.0  ?  ?  ?  ?  ?  .     65  HOH B   H1     1
+ATOM    257 H   H2   . HOH  B ?    65 .   -11.9634    -2.0058    16.2135  0.0  0.0  ?  ?  ?  ?  ?  .     65  HOH B   H2     1
+ATOM    258 O   O    . HOH  B ?    66 .   -11.9193    12.3454    11.7718  0.0  0.0  ?  ?  ?  ?  ?  .     66  HOH B    O     1
+ATOM    259 H   H1   . HOH  B ?    66 .   -11.4818    11.8806    12.4851  0.0  0.0  ?  ?  ?  ?  ?  .     66  HOH B   H1     1
+ATOM    260 H   H2   . HOH  B ?    66 .   -11.2100    12.7787    11.2970  0.0  0.0  ?  ?  ?  ?  ?  .     66  HOH B   H2     1
+ATOM    261 O   O    . HOH  B ?    67 .    -7.5636    -9.0073    12.5619  0.0  0.0  ?  ?  ?  ?  ?  .     67  HOH B    O     1
+ATOM    262 H   H1   . HOH  B ?    67 .    -7.6523    -9.1669    13.5016  0.0  0.0  ?  ?  ?  ?  ?  .     67  HOH B   H1     1
+ATOM    263 H   H2   . HOH  B ?    67 .    -6.8848    -9.6194    12.2776  0.0  0.0  ?  ?  ?  ?  ?  .     67  HOH B   H2     1
+ATOM    264 O   O    . HOH  B ?    68 .   -17.6639    -1.2724    22.4660  0.0  0.0  ?  ?  ?  ?  ?  .     68  HOH B    O     1
+ATOM    265 H   H1   . HOH  B ?    68 .   -18.4777    -1.1313    21.9821  0.0  0.0  ?  ?  ?  ?  ?  .     68  HOH B   H1     1
+ATOM    266 H   H2   . HOH  B ?    68 .   -17.9466    -1.5925    23.3227  0.0  0.0  ?  ?  ?  ?  ?  .     68  HOH B   H2     1
+ATOM    267 O   O    . HOH  B ?    69 .   -15.7677    -5.9974    25.8761  0.0  0.0  ?  ?  ?  ?  ?  .     69  HOH B    O     1
+ATOM    268 H   H1   . HOH  B ?    69 .   -15.2304    -6.7742    25.7204  0.0  0.0  ?  ?  ?  ?  ?  .     69  HOH B   H1     1
+ATOM    269 H   H2   . HOH  B ?    69 .   -16.6291    -6.2278    25.5279  0.0  0.0  ?  ?  ?  ?  ?  .     69  HOH B   H2     1
+ATOM    270 O   O    . HOH  B ?    70 .   -13.2644    -6.1531    16.9195  0.0  0.0  ?  ?  ?  ?  ?  .     70  HOH B    O     1
+ATOM    271 H   H1   . HOH  B ?    70 .   -13.9009    -5.7207    16.3502  0.0  0.0  ?  ?  ?  ?  ?  .     70  HOH B   H1     1
+ATOM    272 H   H2   . HOH  B ?    70 .   -12.5266    -6.3556    16.3443  0.0  0.0  ?  ?  ?  ?  ?  .     70  HOH B   H2     1
+ATOM    273 O   O    . HOH  B ?    71 .   -16.2221    -7.4889    15.4617  0.0  0.0  ?  ?  ?  ?  ?  .     71  HOH B    O     1
+ATOM    274 H   H1   . HOH  B ?    71 .   -15.7970    -8.1831    15.9653  0.0  0.0  ?  ?  ?  ?  ?  .     71  HOH B   H1     1
+ATOM    275 H   H2   . HOH  B ?    71 .   -16.2200    -7.8108    14.5602  0.0  0.0  ?  ?  ?  ?  ?  .     71  HOH B   H2     1
+ATOM    276 O   O    . HOH  B ?    72 .    -2.7926    -0.1338    18.9549  0.0  0.0  ?  ?  ?  ?  ?  .     72  HOH B    O     1
+ATOM    277 H   H1   . HOH  B ?    72 .    -2.1375     0.1198    18.3047  0.0  0.0  ?  ?  ?  ?  ?  .     72  HOH B   H1     1
+ATOM    278 H   H2   . HOH  B ?    72 .    -3.5454    -0.4204    18.4378  0.0  0.0  ?  ?  ?  ?  ?  .     72  HOH B   H2     1
+ATOM    279 O   O    . HOH  B ?    73 .    -6.2084    -7.9870     8.9199  0.0  0.0  ?  ?  ?  ?  ?  .     73  HOH B    O     1
+ATOM    280 H   H1   . HOH  B ?    73 .    -6.7851    -7.5208     8.3146  0.0  0.0  ?  ?  ?  ?  ?  .     73  HOH B   H1     1
+ATOM    281 H   H2   . HOH  B ?    73 .    -6.3676    -7.5745     9.7688  0.0  0.0  ?  ?  ?  ?  ?  .     73  HOH B   H2     1
+ATOM    282 O   O    . HOH  B ?    74 .     2.9771     7.6003    33.0985  0.0  0.0  ?  ?  ?  ?  ?  .     74  HOH B    O     1
+ATOM    283 H   H1   . HOH  B ?    74 .     2.2173     7.4907    33.6702  0.0  0.0  ?  ?  ?  ?  ?  .     74  HOH B   H1     1
+ATOM    284 H   H2   . HOH  B ?    74 .     3.2105     8.5246    33.1840  0.0  0.0  ?  ?  ?  ?  ?  .     74  HOH B   H2     1
+ATOM    285 O   O    . HOH  B ?    75 .   -16.1626    -1.4626    26.1401  0.0  0.0  ?  ?  ?  ?  ?  .     75  HOH B    O     1
+ATOM    286 H   H1   . HOH  B ?    75 .   -15.6214    -2.2490    26.0707  0.0  0.0  ?  ?  ?  ?  ?  .     75  HOH B   H1     1
+ATOM    287 H   H2   . HOH  B ?    75 .   -15.5977    -0.7544    25.8309  0.0  0.0  ?  ?  ?  ?  ?  .     75  HOH B   H2     1
+ATOM    288 O   O    . HOH  B ?    76 .    -6.6971    -2.1188     9.9472  0.0  0.0  ?  ?  ?  ?  ?  .     76  HOH B    O     1
+ATOM    289 H   H1   . HOH  B ?    76 .    -6.4235    -2.9983     9.6866  0.0  0.0  ?  ?  ?  ?  ?  .     76  HOH B   H1     1
+ATOM    290 H   H2   . HOH  B ?    76 .    -5.9198    -1.7366    10.3547  0.0  0.0  ?  ?  ?  ?  ?  .     76  HOH B   H2     1
+ATOM    291 O   O    . HOH  B ?    77 .    -9.5123    -0.0607     7.0321  0.0  0.0  ?  ?  ?  ?  ?  .     77  HOH B    O     1
+ATOM    292 H   H1   . HOH  B ?    77 .   -10.3879     0.3215     6.9728  0.0  0.0  ?  ?  ?  ?  ?  .     77  HOH B   H1     1
+ATOM    293 H   H2   . HOH  B ?    77 .    -9.2307     0.1225     7.9283  0.0  0.0  ?  ?  ?  ?  ?  .     77  HOH B   H2     1
+ATOM    294 O   O    . HOH  B ?    78 .   -14.3163    18.1849    14.7434  0.0  0.0  ?  ?  ?  ?  ?  .     78  HOH B    O     1
+ATOM    295 H   H1   . HOH  B ?    78 .   -14.7847    18.6330    15.4477  0.0  0.0  ?  ?  ?  ?  ?  .     78  HOH B   H1     1
+ATOM    296 H   H2   . HOH  B ?    78 .   -13.6387    18.8047    14.4735  0.0  0.0  ?  ?  ?  ?  ?  .     78  HOH B   H2     1
+ATOM    297 O   O    . HOH  B ?    79 .    -4.7767    -4.9844    16.2731  0.0  0.0  ?  ?  ?  ?  ?  .     79  HOH B    O     1
+ATOM    298 H   H1   . HOH  B ?    79 .    -4.7565    -5.1832    17.2092  0.0  0.0  ?  ?  ?  ?  ?  .     79  HOH B   H1     1
+ATOM    299 H   H2   . HOH  B ?    79 .    -3.8645    -4.8028    16.0466  0.0  0.0  ?  ?  ?  ?  ?  .     79  HOH B   H2     1
+ATOM    300 O   O    . HOH  B ?    80 .   -12.5794     3.3317    20.8747  0.0  0.0  ?  ?  ?  ?  ?  .     80  HOH B    O     1
+ATOM    301 H   H1   . HOH  B ?    80 .   -13.4622     3.0073    21.0531  0.0  0.0  ?  ?  ?  ?  ?  .     80  HOH B   H1     1
+ATOM    302 H   H2   . HOH  B ?    80 .   -12.1391     2.6019    20.4390  0.0  0.0  ?  ?  ?  ?  ?  .     80  HOH B   H2     1
+ATOM    303 O   O    . HOH  B ?    81 .     1.4242     1.3323    16.3126  0.0  0.0  ?  ?  ?  ?  ?  .     81  HOH B    O     1
+ATOM    304 H   H1   . HOH  B ?    81 .     1.3456     2.2843    16.2504  0.0  0.0  ?  ?  ?  ?  ?  .     81  HOH B   H1     1
+ATOM    305 H   H2   . HOH  B ?    81 .     2.0914     1.1038    15.6654  0.0  0.0  ?  ?  ?  ?  ?  .     81  HOH B   H2     1
+ATOM    306 O   O    . HOH  B ?    82 .   -17.6800    -8.5661    19.3823  0.0  0.0  ?  ?  ?  ?  ?  .     82  HOH B    O     1
+ATOM    307 H   H1   . HOH  B ?    82 .   -18.1856    -8.9986    18.6942  0.0  0.0  ?  ?  ?  ?  ?  .     82  HOH B   H1     1
+ATOM    308 H   H2   . HOH  B ?    82 .   -17.9494    -7.6487    19.3374  0.0  0.0  ?  ?  ?  ?  ?  .     82  HOH B   H2     1
+ATOM    309 O   O    . HOH  B ?    83 .   -10.9330     1.5498    27.4633  0.0  0.0  ?  ?  ?  ?  ?  .     83  HOH B    O     1
+ATOM    310 H   H1   . HOH  B ?    83 .   -10.6075     0.6594    27.5953  0.0  0.0  ?  ?  ?  ?  ?  .     83  HOH B   H1     1
+ATOM    311 H   H2   . HOH  B ?    83 .   -10.6160     1.7949    26.5940  0.0  0.0  ?  ?  ?  ?  ?  .     83  HOH B   H2     1
+ATOM    312 O   O    . HOH  B ?    84 .   -14.2818    -0.9966    35.7130  0.0  0.0  ?  ?  ?  ?  ?  .     84  HOH B    O     1
+ATOM    313 H   H1   . HOH  B ?    84 .   -13.3907    -0.6895    35.8803  0.0  0.0  ?  ?  ?  ?  ?  .     84  HOH B   H1     1
+ATOM    314 H   H2   . HOH  B ?    84 .   -14.6947    -1.0170    36.5763  0.0  0.0  ?  ?  ?  ?  ?  .     84  HOH B   H2     1
+ATOM    315 O   O    . HOH  B ?    85 .    -9.2592    -3.0531     9.3940  0.0  0.0  ?  ?  ?  ?  ?  .     85  HOH B    O     1
+ATOM    316 H   H1   . HOH  B ?    85 .    -9.1062    -3.0998     8.4502  0.0  0.0  ?  ?  ?  ?  ?  .     85  HOH B   H1     1
+ATOM    317 H   H2   . HOH  B ?    85 .    -8.4280    -2.7473     9.7570  0.0  0.0  ?  ?  ?  ?  ?  .     85  HOH B   H2     1
+ATOM    318 O   O    . HOH  B ?    86 .   -15.0382     3.8996    30.1804  0.0  0.0  ?  ?  ?  ?  ?  .     86  HOH B    O     1
+ATOM    319 H   H1   . HOH  B ?    86 .   -15.5318     4.4382    29.5619  0.0  0.0  ?  ?  ?  ?  ?  .     86  HOH B   H1     1
+ATOM    320 H   H2   . HOH  B ?    86 .   -15.1540     4.3362    31.0244  0.0  0.0  ?  ?  ?  ?  ?  .     86  HOH B   H2     1
+ATOM    321 O   O    . HOH  B ?    87 .   -16.5766     4.7001    21.6619  0.0  0.0  ?  ?  ?  ?  ?  .     87  HOH B    O     1
+ATOM    322 H   H1   . HOH  B ?    87 .   -16.0731     5.3957    22.0849  0.0  0.0  ?  ?  ?  ?  ?  .     87  HOH B   H1     1
+ATOM    323 H   H2   . HOH  B ?    87 .   -17.4081     4.6835    22.1358  0.0  0.0  ?  ?  ?  ?  ?  .     87  HOH B   H2     1
+ATOM    324 O   O    . HOH  B ?    88 .   -10.0327    -8.8446    16.2335  0.0  0.0  ?  ?  ?  ?  ?  .     88  HOH B    O     1
+ATOM    325 H   H1   . HOH  B ?    88 .    -9.2218    -9.1367    15.8170  0.0  0.0  ?  ?  ?  ?  ?  .     88  HOH B   H1     1
+ATOM    326 H   H2   . HOH  B ?    88 .   -10.6434    -9.5704    16.1052  0.0  0.0  ?  ?  ?  ?  ?  .     88  HOH B   H2     1
+ATOM    327 O   O    . HOH  B ?    89 .    -7.3013    -1.2281    13.5363  0.0  0.0  ?  ?  ?  ?  ?  .     89  HOH B    O     1
+ATOM    328 H   H1   . HOH  B ?    89 .    -6.5968    -1.8277    13.2907  0.0  0.0  ?  ?  ?  ?  ?  .     89  HOH B   H1     1
+ATOM    329 H   H2   . HOH  B ?    89 .    -7.8796    -1.7517    14.0911  0.0  0.0  ?  ?  ?  ?  ?  .     89  HOH B   H2     1
+ATOM    330 O   O    . HOH  B ?    90 .    -2.0698    -0.2569    33.6763  0.0  0.0  ?  ?  ?  ?  ?  .     90  HOH B    O     1
+ATOM    331 H   H1   . HOH  B ?    90 .    -2.0308    -0.5757    32.7746  0.0  0.0  ?  ?  ?  ?  ?  .     90  HOH B   H1     1
+ATOM    332 H   H2   . HOH  B ?    90 .    -1.1625    -0.0447    33.8953  0.0  0.0  ?  ?  ?  ?  ?  .     90  HOH B   H2     1
+ATOM    333 O   O    . HOH  B ?    91 .   -14.4487     0.5090    25.3596  0.0  0.0  ?  ?  ?  ?  ?  .     91  HOH B    O     1
+ATOM    334 H   H1   . HOH  B ?    91 .   -14.0240    -0.0884    24.7440  0.0  0.0  ?  ?  ?  ?  ?  .     91  HOH B   H1     1
+ATOM    335 H   H2   . HOH  B ?    91 .   -14.7048     1.2613    24.8260  0.0  0.0  ?  ?  ?  ?  ?  .     91  HOH B   H2     1
+ATOM    336 O   O    . HOH  B ?    92 .   -15.4323    -4.7649    28.3048  0.0  0.0  ?  ?  ?  ?  ?  .     92  HOH B    O     1
+ATOM    337 H   H1   . HOH  B ?    92 .   -15.4905    -5.1315    27.4225  0.0  0.0  ?  ?  ?  ?  ?  .     92  HOH B   H1     1
+ATOM    338 H   H2   . HOH  B ?    92 .   -15.0241    -3.9078    28.1821  0.0  0.0  ?  ?  ?  ?  ?  .     92  HOH B   H2     1
+ATOM    339 O   O    . HOH  B ?    93 .    -2.5032    -2.7160    27.7341  0.0  0.0  ?  ?  ?  ?  ?  .     93  HOH B    O     1
+ATOM    340 H   H1   . HOH  B ?    93 .    -3.3299    -2.5029    27.3012  0.0  0.0  ?  ?  ?  ?  ?  .     93  HOH B   H1     1
+ATOM    341 H   H2   . HOH  B ?    93 .    -2.7514    -2.9304    28.6333  0.0  0.0  ?  ?  ?  ?  ?  .     93  HOH B   H2     1
+ATOM    342 O   O    . HOH  B ?    94 .    -3.6819   -10.9731    24.3074  0.0  0.0  ?  ?  ?  ?  ?  .     94  HOH B    O     1
+ATOM    343 H   H1   . HOH  B ?    94 .    -3.8690   -10.1340    24.7282  0.0  0.0  ?  ?  ?  ?  ?  .     94  HOH B   H1     1
+ATOM    344 H   H2   . HOH  B ?    94 .    -3.7419   -11.6150    25.0149  0.0  0.0  ?  ?  ?  ?  ?  .     94  HOH B   H2     1
+ATOM    345 O   O    . HOH  B ?    95 .   -14.8116    12.9970    19.5047  0.0  0.0  ?  ?  ?  ?  ?  .     95  HOH B    O     1
+ATOM    346 H   H1   . HOH  B ?    95 .   -14.1612    13.5977    19.8684  0.0  0.0  ?  ?  ?  ?  ?  .     95  HOH B   H1     1
+ATOM    347 H   H2   . HOH  B ?    95 .   -15.5912    13.5371    19.3753  0.0  0.0  ?  ?  ?  ?  ?  .     95  HOH B   H2     1
+ATOM    348 O   O    . HOH  B ?    96 .   -14.5179     3.1714    18.2634  0.0  0.0  ?  ?  ?  ?  ?  .     96  HOH B    O     1
+ATOM    349 H   H1   . HOH  B ?    96 .   -15.2491     3.7841    18.3419  0.0  0.0  ?  ?  ?  ?  ?  .     96  HOH B   H1     1
+ATOM    350 H   H2   . HOH  B ?    96 .   -14.5525     2.6522    19.0668  0.0  0.0  ?  ?  ?  ?  ?  .     96  HOH B   H2     1
+ATOM    351 O   O    . HOH  B ?    97 .    -6.2120     5.3203    14.4926  0.0  0.0  ?  ?  ?  ?  ?  .     97  HOH B    O     1
+ATOM    352 H   H1   . HOH  B ?    97 .    -7.0061     4.9963    14.0675  0.0  0.0  ?  ?  ?  ?  ?  .     97  HOH B   H1     1
+ATOM    353 H   H2   . HOH  B ?    97 .    -6.4866     6.1247    14.9328  0.0  0.0  ?  ?  ?  ?  ?  .     97  HOH B   H2     1
+ATOM    354 O   O    . HOH  B ?    98 .   -11.4346    -6.8276    15.0351  0.0  0.0  ?  ?  ?  ?  ?  .     98  HOH B    O     1
+ATOM    355 H   H1   . HOH  B ?    98 .   -10.8740    -6.6002    14.2933  0.0  0.0  ?  ?  ?  ?  ?  .     98  HOH B   H1     1
+ATOM    356 H   H2   . HOH  B ?    98 .   -10.9216    -7.4597    15.5387  0.0  0.0  ?  ?  ?  ?  ?  .     98  HOH B   H2     1
+ATOM    357 O   O    . HOH  B ?    99 .   -11.2997    18.4992    25.7265  0.0  0.0  ?  ?  ?  ?  ?  .     99  HOH B    O     1
+ATOM    358 H   H1   . HOH  B ?    99 .   -10.9888    17.7225    25.2614  0.0  0.0  ?  ?  ?  ?  ?  .     99  HOH B   H1     1
+ATOM    359 H   H2   . HOH  B ?    99 .   -10.8326    19.2273    25.3169  0.0  0.0  ?  ?  ?  ?  ?  .     99  HOH B   H2     1
+ATOM    360 O   O    . HOH  B ?   100 .   -14.0316    14.4626    22.9902  0.0  0.0  ?  ?  ?  ?  ?  .    100  HOH B    O     1
+ATOM    361 H   H1   . HOH  B ?   100 .   -14.9844    14.5469    22.9536  0.0  0.0  ?  ?  ?  ?  ?  .    100  HOH B   H1     1
+ATOM    362 H   H2   . HOH  B ?   100 .   -13.7387    14.6622    22.1010  0.0  0.0  ?  ?  ?  ?  ?  .    100  HOH B   H2     1
+ATOM    363 O   O    . HOH  B ?   101 .   -16.4069    -3.1845    13.4628  0.0  0.0  ?  ?  ?  ?  ?  .    101  HOH B    O     1
+ATOM    364 H   H1   . HOH  B ?   101 .   -16.7703    -2.7666    14.2435  0.0  0.0  ?  ?  ?  ?  ?  .    101  HOH B   H1     1
+ATOM    365 H   H2   . HOH  B ?   101 .   -15.8102    -2.5317    13.0968  0.0  0.0  ?  ?  ?  ?  ?  .    101  HOH B   H2     1
+ATOM    366 O   O    . HOH  B ?   102 .    -0.7622    -3.2958    23.6961  0.0  0.0  ?  ?  ?  ?  ?  .    102  HOH B    O     1
+ATOM    367 H   H1   . HOH  B ?   102 .    -0.8170    -3.6581    24.5804  0.0  0.0  ?  ?  ?  ?  ?  .    102  HOH B   H1     1
+ATOM    368 H   H2   . HOH  B ?   102 .    -0.0634    -2.6436    23.7470  0.0  0.0  ?  ?  ?  ?  ?  .    102  HOH B   H2     1
+ATOM    369 O   O    . HOH  B ?   103 .   -16.4794    16.7735    20.8399  0.0  0.0  ?  ?  ?  ?  ?  .    103  HOH B    O     1
+ATOM    370 H   H1   . HOH  B ?   103 .   -16.6520    16.1191    20.1630  0.0  0.0  ?  ?  ?  ?  ?  .    103  HOH B   H1     1
+ATOM    371 H   H2   . HOH  B ?   103 .   -15.6944    17.2303    20.5374  0.0  0.0  ?  ?  ?  ?  ?  .    103  HOH B   H2     1
+ATOM    372 O   O    . HOH  B ?   104 .   -12.4170     4.2231     8.3817  0.0  0.0  ?  ?  ?  ?  ?  .    104  HOH B    O     1
+ATOM    373 H   H1   . HOH  B ?   104 .   -12.2633     3.6561     9.1374  0.0  0.0  ?  ?  ?  ?  ?  .    104  HOH B   H1     1
+ATOM    374 H   H2   . HOH  B ?   104 .   -11.5526     4.5713     8.1633  0.0  0.0  ?  ?  ?  ?  ?  .    104  HOH B   H2     1
+ATOM    375 O   O    . HOH  B ?   105 .   -10.1288    -8.8694    11.5158  0.0  0.0  ?  ?  ?  ?  ?  .    105  HOH B    O     1
+ATOM    376 H   H1   . HOH  B ?   105 .    -9.2218    -9.0690    11.7479  0.0  0.0  ?  ?  ?  ?  ?  .    105  HOH B   H1     1
+ATOM    377 H   H2   . HOH  B ?   105 .   -10.1419    -8.8905    10.5589  0.0  0.0  ?  ?  ?  ?  ?  .    105  HOH B   H2     1
+ATOM    378 O   O    . HOH  B ?   106 .   -11.5082     5.0092    22.8922  0.0  0.0  ?  ?  ?  ?  ?  .    106  HOH B    O     1
+ATOM    379 H   H1   . HOH  B ?   106 .   -11.8825     4.4732    23.5913  0.0  0.0  ?  ?  ?  ?  ?  .    106  HOH B   H1     1
+ATOM    380 H   H2   . HOH  B ?   106 .   -11.7696     4.5670    22.0846  0.0  0.0  ?  ?  ?  ?  ?  .    106  HOH B   H2     1
+ATOM    381 O   O    . HOH  B ?   107 .     4.9006     0.1938    29.8776  0.0  0.0  ?  ?  ?  ?  ?  .    107  HOH B    O     1
+ATOM    382 H   H1   . HOH  B ?   107 .     4.7244    -0.4442    30.5691  0.0  0.0  ?  ?  ?  ?  ?  .    107  HOH B   H1     1
+ATOM    383 H   H2   . HOH  B ?   107 .     4.0704     0.2739    29.4079  0.0  0.0  ?  ?  ?  ?  ?  .    107  HOH B   H2     1
+ATOM    384 O   O    . HOH  B ?   108 .    -6.9958    -4.0801    27.4059  0.0  0.0  ?  ?  ?  ?  ?  .    108  HOH B    O     1
+ATOM    385 H   H1   . HOH  B ?   108 .    -6.2536    -3.5340    27.1468  0.0  0.0  ?  ?  ?  ?  ?  .    108  HOH B   H1     1
+ATOM    386 H   H2   . HOH  B ?   108 .    -7.1088    -3.9041    28.3400  0.0  0.0  ?  ?  ?  ?  ?  .    108  HOH B   H2     1
+ATOM    387 O   O    . HOH  B ?   109 .    -6.1389    -2.0144    35.1175  0.0  0.0  ?  ?  ?  ?  ?  .    109  HOH B    O     1
+ATOM    388 H   H1   . HOH  B ?   109 .    -5.4368    -2.6650    35.1072  0.0  0.0  ?  ?  ?  ?  ?  .    109  HOH B   H1     1
+ATOM    389 H   H2   . HOH  B ?   109 .    -5.6908    -1.1760    35.0056  0.0  0.0  ?  ?  ?  ?  ?  .    109  HOH B   H2     1
+ATOM    390 O   O    . HOH  B ?   110 .    -4.2507    -4.1287    34.9941  0.0  0.0  ?  ?  ?  ?  ?  .    110  HOH B    O     1
+ATOM    391 H   H1   . HOH  B ?   110 .    -4.1195    -4.2150    35.9384  0.0  0.0  ?  ?  ?  ?  ?  .    110  HOH B   H1     1
+ATOM    392 H   H2   . HOH  B ?   110 .    -4.4948    -5.0078    34.7045  0.0  0.0  ?  ?  ?  ?  ?  .    110  HOH B   H2     1
+ATOM    393 O   O    . HOH  B ?   111 .    -0.9990     6.1183    13.5015  0.0  0.0  ?  ?  ?  ?  ?  .    111  HOH B    O     1
+ATOM    394 H   H1   . HOH  B ?   111 .    -0.8396     6.4755    12.6279  0.0  0.0  ?  ?  ?  ?  ?  .    111  HOH B   H1     1
+ATOM    395 H   H2   . HOH  B ?   111 .    -1.9518     6.0498    13.5626  0.0  0.0  ?  ?  ?  ?  ?  .    111  HOH B   H2     1
+ATOM    396 O   O    . HOH  B ?   112 .     3.9935     4.1695    15.4933  0.0  0.0  ?  ?  ?  ?  ?  .    112  HOH B    O     1
+ATOM    397 H   H1   . HOH  B ?   112 .     4.4527     3.6494    16.1527  0.0  0.0  ?  ?  ?  ?  ?  .    112  HOH B   H1     1
+ATOM    398 H   H2   . HOH  B ?   112 .     4.1534     3.7083    14.6699  0.0  0.0  ?  ?  ?  ?  ?  .    112  HOH B   H2     1
+ATOM    399 O   O    . HOH  B ?   113 .   -14.1098    -0.4583    19.3890  0.0  0.0  ?  ?  ?  ?  ?  .    113  HOH B    O     1
+ATOM    400 H   H1   . HOH  B ?   113 .   -14.4420    -0.3620    20.2815  0.0  0.0  ?  ?  ?  ?  ?  .    113  HOH B   H1     1
+ATOM    401 H   H2   . HOH  B ?   113 .   -13.3381     0.1072    19.3578  0.0  0.0  ?  ?  ?  ?  ?  .    113  HOH B   H2     1
+ATOM    402 O   O    . HOH  B ?   114 .     8.9061    -9.5607    20.2315  0.0  0.0  ?  ?  ?  ?  ?  .    114  HOH B    O     1
+ATOM    403 H   H1   . HOH  B ?   114 .     8.9014    -9.3083    21.1548  0.0  0.0  ?  ?  ?  ?  ?  .    114  HOH B   H1     1
+ATOM    404 H   H2   . HOH  B ?   114 .     9.2265    -8.7844    19.7721  0.0  0.0  ?  ?  ?  ?  ?  .    114  HOH B   H2     1
+ATOM    405 O   O    . HOH  B ?   115 .    -5.1600    -3.9238    20.9251  0.0  0.0  ?  ?  ?  ?  ?  .    115  HOH B    O     1
+ATOM    406 H   H1   . HOH  B ?   115 .    -5.1132    -4.5761    20.2262  0.0  0.0  ?  ?  ?  ?  ?  .    115  HOH B   H1     1
+ATOM    407 H   H2   . HOH  B ?   115 .    -4.3646    -3.4018    20.8199  0.0  0.0  ?  ?  ?  ?  ?  .    115  HOH B   H2     1
+ATOM    408 O   O    . HOH  B ?   116 .    -5.1362    16.2529    18.1238  0.0  0.0  ?  ?  ?  ?  ?  .    116  HOH B    O     1
+ATOM    409 H   H1   . HOH  B ?   116 .    -4.9016    17.1076    18.4853  0.0  0.0  ?  ?  ?  ?  ?  .    116  HOH B   H1     1
+ATOM    410 H   H2   . HOH  B ?   116 .    -6.0205    16.3732    17.7777  0.0  0.0  ?  ?  ?  ?  ?  .    116  HOH B   H2     1
+ATOM    411 O   O    . HOH  B ?   117 .   -19.5321     6.5597    37.1359  0.0  0.0  ?  ?  ?  ?  ?  .    117  HOH B    O     1
+ATOM    412 H   H1   . HOH  B ?   117 .   -18.9010     6.4745    37.8505  0.0  0.0  ?  ?  ?  ?  ?  .    117  HOH B   H1     1
+ATOM    413 H   H2   . HOH  B ?   117 .   -19.0151     6.4239    36.3418  0.0  0.0  ?  ?  ?  ?  ?  .    117  HOH B   H2     1
+ATOM    414 O   O    . HOH  B ?   118 .   -17.1560     1.6982    18.9043  0.0  0.0  ?  ?  ?  ?  ?  .    118  HOH B    O     1
+ATOM    415 H   H1   . HOH  B ?   118 .   -16.5496     1.7293    19.6443  0.0  0.0  ?  ?  ?  ?  ?  .    118  HOH B   H1     1
+ATOM    416 H   H2   . HOH  B ?   118 .   -17.3033     2.6160    18.6760  0.0  0.0  ?  ?  ?  ?  ?  .    118  HOH B   H2     1
+ATOM    417 O   O    . HOH  B ?   119 .   -15.9310    -0.2567    17.3054  0.0  0.0  ?  ?  ?  ?  ?  .    119  HOH B    O     1
+ATOM    418 H   H1   . HOH  B ?   119 .   -16.4487     0.4302    17.7254  0.0  0.0  ?  ?  ?  ?  ?  .    119  HOH B   H1     1
+ATOM    419 H   H2   . HOH  B ?   119 .   -15.2282    -0.4423    17.9282  0.0  0.0  ?  ?  ?  ?  ?  .    119  HOH B   H2     1
+ATOM    420 O   O    . HOH  B ?   120 .   -19.1543    -9.8159    17.4615  0.0  0.0  ?  ?  ?  ?  ?  .    120  HOH B    O     1
+ATOM    421 H   H1   . HOH  B ?   120 .   -19.5826    -9.2479    16.8211  0.0  0.0  ?  ?  ?  ?  ?  .    120  HOH B   H1     1
+ATOM    422 H   H2   . HOH  B ?   120 .   -19.8645   -10.3428    17.8278  0.0  0.0  ?  ?  ?  ?  ?  .    120  HOH B   H2     1
+ATOM    423 O   O    . HOH  B ?   121 .   -16.8096     4.5333    18.9208  0.0  0.0  ?  ?  ?  ?  ?  .    121  HOH B    O     1
+ATOM    424 H   H1   . HOH  B ?   121 .   -16.7402     4.6290    19.8707  0.0  0.0  ?  ?  ?  ?  ?  .    121  HOH B   H1     1
+ATOM    425 H   H2   . HOH  B ?   121 .   -17.2992     5.3052    18.6370  0.0  0.0  ?  ?  ?  ?  ?  .    121  HOH B   H2     1
+ATOM    426 O   O    . HOH  B ?   122 .    -4.6327     0.3484    34.5374  0.0  0.0  ?  ?  ?  ?  ?  .    122  HOH B    O     1
+ATOM    427 H   H1   . HOH  B ?   122 .    -3.8611     0.0013    34.0897  0.0  0.0  ?  ?  ?  ?  ?  .    122  HOH B   H1     1
+ATOM    428 H   H2   . HOH  B ?   122 .    -4.3709     1.2238    34.8229  0.0  0.0  ?  ?  ?  ?  ?  .    122  HOH B   H2     1
+ATOM    429 O   O    . HOH  B ?   123 .   -10.7693     5.2552    11.1290  0.0  0.0  ?  ?  ?  ?  ?  .    123  HOH B    O     1
+ATOM    430 H   H1   . HOH  B ?   123 .   -10.1988     5.3789    11.8876  0.0  0.0  ?  ?  ?  ?  ?  .    123  HOH B   H1     1
+ATOM    431 H   H2   . HOH  B ?   123 .   -10.5348     5.9671    10.5337  0.0  0.0  ?  ?  ?  ?  ?  .    123  HOH B   H2     1
+ATOM    432 O   O    . HOH  B ?   124 .   -11.9299     6.5411    25.4395  0.0  0.0  ?  ?  ?  ?  ?  .    124  HOH B    O     1
+ATOM    433 H   H1   . HOH  B ?   124 .   -12.5551     5.9262    25.8230  0.0  0.0  ?  ?  ?  ?  ?  .    124  HOH B   H1     1
+ATOM    434 H   H2   . HOH  B ?   124 .   -11.7685     6.2015    24.5592  0.0  0.0  ?  ?  ?  ?  ?  .    124  HOH B   H2     1
+ATOM    435 O   O    . HOH  B ?   125 .   -10.9815   -10.3715    20.8147  0.0  0.0  ?  ?  ?  ?  ?  .    125  HOH B    O     1
+ATOM    436 H   H1   . HOH  B ?   125 .   -10.7066    -9.7192    20.1704  0.0  0.0  ?  ?  ?  ?  ?  .    125  HOH B   H1     1
+ATOM    437 H   H2   . HOH  B ?   125 .   -10.4123   -10.2186    21.5689  0.0  0.0  ?  ?  ?  ?  ?  .    125  HOH B   H2     1
+ATOM    438 O   O    . HOH  B ?   126 .    -7.5126    12.8095     9.8256  0.0  0.0  ?  ?  ?  ?  ?  .    126  HOH B    O     1
+ATOM    439 H   H1   . HOH  B ?   126 .    -8.0356    12.2064     9.2974  0.0  0.0  ?  ?  ?  ?  ?  .    126  HOH B   H1     1
+ATOM    440 H   H2   . HOH  B ?   126 .    -6.6114    12.5071     9.7134  0.0  0.0  ?  ?  ?  ?  ?  .    126  HOH B   H2     1
+ATOM    441 O   O    . HOH  B ?   127 .   -16.3029    17.3399    13.0238  0.0  0.0  ?  ?  ?  ?  ?  .    127  HOH B    O     1
+ATOM    442 H   H1   . HOH  B ?   127 .   -16.4121    18.1108    12.4670  0.0  0.0  ?  ?  ?  ?  ?  .    127  HOH B   H1     1
+ATOM    443 H   H2   . HOH  B ?   127 .   -15.5971    17.5765    13.6256  0.0  0.0  ?  ?  ?  ?  ?  .    127  HOH B   H2     1
+ATOM    444 O   O    . HOH  B ?   128 .   -17.9400    11.0010    24.0472  0.0  0.0  ?  ?  ?  ?  ?  .    128  HOH B    O     1
+ATOM    445 H   H1   . HOH  B ?   128 .   -17.1050    10.7117    23.6793  0.0  0.0  ?  ?  ?  ?  ?  .    128  HOH B   H1     1
+ATOM    446 H   H2   . HOH  B ?   128 .   -17.6966    11.6019    24.7514  0.0  0.0  ?  ?  ?  ?  ?  .    128  HOH B   H2     1
+ATOM    447 O   O    . HOH  B ?   129 .    -1.2561    -2.3082    13.4249  0.0  0.0  ?  ?  ?  ?  ?  .    129  HOH B    O     1
+ATOM    448 H   H1   . HOH  B ?   129 .    -0.3522    -2.0512    13.6071  0.0  0.0  ?  ?  ?  ?  ?  .    129  HOH B   H1     1
+ATOM    449 H   H2   . HOH  B ?   129 .    -1.2173    -3.2579    13.3115  0.0  0.0  ?  ?  ?  ?  ?  .    129  HOH B   H2     1
+ATOM    450 O   O    . HOH  B ?   130 .   -13.5365     5.8552    11.4599  0.0  0.0  ?  ?  ?  ?  ?  .    130  HOH B    O     1
+ATOM    451 H   H1   . HOH  B ?   130 .   -12.6227     5.5880    11.3604  0.0  0.0  ?  ?  ?  ?  ?  .    130  HOH B   H1     1
+ATOM    452 H   H2   . HOH  B ?   130 .   -14.0077     5.0396    11.6304  0.0  0.0  ?  ?  ?  ?  ?  .    130  HOH B   H2     1
+ATOM    453 O   O    . HOH  B ?   131 .    -4.4717    -0.7611    10.9552  0.0  0.0  ?  ?  ?  ?  ?  .    131  HOH B    O     1
+ATOM    454 H   H1   . HOH  B ?   131 .    -3.5512    -0.8602    11.1983  0.0  0.0  ?  ?  ?  ?  ?  .    131  HOH B   H1     1
+ATOM    455 H   H2   . HOH  B ?   131 .    -4.7441     0.0551    11.3744  0.0  0.0  ?  ?  ?  ?  ?  .    131  HOH B   H2     1
+ATOM    456 O   O    . HOH  B ?   132 .   -13.5913    -1.6128    23.8489  0.0  0.0  ?  ?  ?  ?  ?  .    132  HOH B    O     1
+ATOM    457 H   H1   . HOH  B ?   132 .   -12.6675    -1.8575    23.7941  0.0  0.0  ?  ?  ?  ?  ?  .    132  HOH B   H1     1
+ATOM    458 H   H2   . HOH  B ?   132 .   -14.0015    -2.3306    24.3313  0.0  0.0  ?  ?  ?  ?  ?  .    132  HOH B   H2     1
+ATOM    459 O   O    . HOH  B ?   133 .   -11.3738     8.9231    28.3000  0.0  0.0  ?  ?  ?  ?  ?  .    133  HOH B    O     1
+ATOM    460 H   H1   . HOH  B ?   133 .   -10.7361     8.2136    28.2212  0.0  0.0  ?  ?  ?  ?  ?  .    133  HOH B   H1     1
+ATOM    461 H   H2   . HOH  B ?   133 .   -11.0894     9.4172    29.0688  0.0  0.0  ?  ?  ?  ?  ?  .    133  HOH B   H2     1
+ATOM    462 O   O    . HOH  B ?   134 .   -11.3928     9.5965     8.4573  0.0  0.0  ?  ?  ?  ?  ?  .    134  HOH B    O     1
+ATOM    463 H   H1   . HOH  B ?   134 .   -11.9547     9.1611     9.0982  0.0  0.0  ?  ?  ?  ?  ?  .    134  HOH B   H1     1
+ATOM    464 H   H2   . HOH  B ?   134 .   -11.9346    10.3016     8.1029  0.0  0.0  ?  ?  ?  ?  ?  .    134  HOH B   H2     1
+ATOM    465 O   O    . HOH  B ?   135 .    -5.5876   -10.7732    11.6468  0.0  0.0  ?  ?  ?  ?  ?  .    135  HOH B    O     1
+ATOM    466 H   H1   . HOH  B ?   135 .    -4.6871   -10.9489    11.3741  0.0  0.0  ?  ?  ?  ?  ?  .    135  HOH B   H1     1
+ATOM    467 H   H2   . HOH  B ?   135 .    -6.0963   -10.8164    10.8371  0.0  0.0  ?  ?  ?  ?  ?  .    135  HOH B   H2     1
+ATOM    468 O   O    . HOH  B ?   136 .   -12.1873     6.1319    16.8044  0.0  0.0  ?  ?  ?  ?  ?  .    136  HOH B    O     1
+ATOM    469 H   H1   . HOH  B ?   136 .   -12.0435     7.0764    16.7456  0.0  0.0  ?  ?  ?  ?  ?  .    136  HOH B   H1     1
+ATOM    470 H   H2   . HOH  B ?   136 .   -12.4239     5.9818    17.7197  0.0  0.0  ?  ?  ?  ?  ?  .    136  HOH B   H2     1
+ATOM    471 O   O    . HOH  B ?   137 .    -8.5134    -2.5742     6.7192  0.0  0.0  ?  ?  ?  ?  ?  .    137  HOH B    O     1
+ATOM    472 H   H1   . HOH  B ?   137 .    -8.9542    -1.7334     6.8414  0.0  0.0  ?  ?  ?  ?  ?  .    137  HOH B   H1     1
+ATOM    473 H   H2   . HOH  B ?   137 .    -7.6232    -2.3422     6.4544  0.0  0.0  ?  ?  ?  ?  ?  .    137  HOH B   H2     1
+ATOM    474 O   O    . HOH  B ?   138 .    -6.2216     9.9778    26.1051  0.0  0.0  ?  ?  ?  ?  ?  .    138  HOH B    O     1
+ATOM    475 H   H1   . HOH  B ?   138 .    -6.7170     9.4553    26.7358  0.0  0.0  ?  ?  ?  ?  ?  .    138  HOH B   H1     1
+ATOM    476 H   H2   . HOH  B ?   138 .    -6.7904    10.0297    25.3371  0.0  0.0  ?  ?  ?  ?  ?  .    138  HOH B   H2     1
+ATOM    477 O   O    . HOH  B ?   139 .   -11.9514     3.3999    17.3778  0.0  0.0  ?  ?  ?  ?  ?  .    139  HOH B    O     1
+ATOM    478 H   H1   . HOH  B ?   139 .   -12.8353     3.2643    17.7190  0.0  0.0  ?  ?  ?  ?  ?  .    139  HOH B   H1     1
+ATOM    479 H   H2   . HOH  B ?   139 .   -11.9747     4.2758    16.9923  0.0  0.0  ?  ?  ?  ?  ?  .    139  HOH B   H2     1
+ATOM    480 O   O    . HOH  B ?   140 .     5.2649     4.1309    22.3371  0.0  0.0  ?  ?  ?  ?  ?  .    140  HOH B    O     1
+ATOM    481 H   H1   . HOH  B ?   140 .     6.0027     4.1619    21.7280  0.0  0.0  ?  ?  ?  ?  ?  .    140  HOH B   H1     1
+ATOM    482 H   H2   . HOH  B ?   140 .     5.5731     3.5841    23.0598  0.0  0.0  ?  ?  ?  ?  ?  .    140  HOH B   H2     1
+ATOM    483 O   O    . HOH  B ?   141 .    -5.7223    -6.0089    13.9482  0.0  0.0  ?  ?  ?  ?  ?  .    141  HOH B    O     1
+ATOM    484 H   H1   . HOH  B ?   141 .    -5.1885    -6.7788    13.7520  0.0  0.0  ?  ?  ?  ?  ?  .    141  HOH B   H1     1
+ATOM    485 H   H2   . HOH  B ?   141 .    -5.4110    -5.7128    14.8036  0.0  0.0  ?  ?  ?  ?  ?  .    141  HOH B   H2     1
+ATOM    486 O   O    . HOH  B ?   142 .    -5.2701     7.4355    35.1259  0.0  0.0  ?  ?  ?  ?  ?  .    142  HOH B    O     1
+ATOM    487 H   H1   . HOH  B ?   142 .    -5.4199     8.3804    35.0933  0.0  0.0  ?  ?  ?  ?  ?  .    142  HOH B   H1     1
+ATOM    488 H   H2   . HOH  B ?   142 .    -4.3772     7.3454    35.4588  0.0  0.0  ?  ?  ?  ?  ?  .    142  HOH B   H2     1
+ATOM    489 O   O    . HOH  B ?   143 .   -12.3619     1.5855    34.5282  0.0  0.0  ?  ?  ?  ?  ?  .    143  HOH B    O     1
+ATOM    490 H   H1   . HOH  B ?   143 .   -12.1519     0.9117    35.1749  0.0  0.0  ?  ?  ?  ?  ?  .    143  HOH B   H1     1
+ATOM    491 H   H2   . HOH  B ?   143 .   -11.6832     2.2502    34.6452  0.0  0.0  ?  ?  ?  ?  ?  .    143  HOH B   H2     1
+ATOM    492 O   O    . HOH  B ?   144 .    -2.5762     7.3115    35.8785  0.0  0.0  ?  ?  ?  ?  ?  .    144  HOH B    O     1
+ATOM    493 H   H1   . HOH  B ?   144 .    -2.0015     6.6173    35.5560  0.0  0.0  ?  ?  ?  ?  ?  .    144  HOH B   H1     1
+ATOM    494 H   H2   . HOH  B ?   144 .    -1.9920     8.0535    36.0346  0.0  0.0  ?  ?  ?  ?  ?  .    144  HOH B   H2     1
+ATOM    495 O   O    . HOH  B ?   145 .     7.1501     1.8508    19.0159  0.0  0.0  ?  ?  ?  ?  ?  .    145  HOH B    O     1
+ATOM    496 H   H1   . HOH  B ?   145 .     6.7226     0.9944    19.0082  0.0  0.0  ?  ?  ?  ?  ?  .    145  HOH B   H1     1
+ATOM    497 H   H2   . HOH  B ?   145 .     8.0695     1.6617    18.8283  0.0  0.0  ?  ?  ?  ?  ?  .    145  HOH B   H2     1
+ATOM    498 O   O    . HOH  B ?   146 .    -1.0160     0.2509    16.8406  0.0  0.0  ?  ?  ?  ?  ?  .    146  HOH B    O     1
+ATOM    499 H   H1   . HOH  B ?   146 .    -0.1779     0.6318    16.5783  0.0  0.0  ?  ?  ?  ?  ?  .    146  HOH B   H1     1
+ATOM    500 H   H2   . HOH  B ?   146 .    -1.6414     0.5792    16.1946  0.0  0.0  ?  ?  ?  ?  ?  .    146  HOH B   H2     1
+ATOM    501 O   O    . HOH  B ?   147 .    -6.8065     1.4459    13.8845  0.0  0.0  ?  ?  ?  ?  ?  .    147  HOH B    O     1
+ATOM    502 H   H1   . HOH  B ?   147 .    -7.4985     1.7316    14.4810  0.0  0.0  ?  ?  ?  ?  ?  .    147  HOH B   H1     1
+ATOM    503 H   H2   . HOH  B ?   147 .    -6.9269     0.4990    13.8133  0.0  0.0  ?  ?  ?  ?  ?  .    147  HOH B   H2     1
+ATOM    504 O   O    . HOH  B ?   148 .   -17.0251   -11.4279    16.9106  0.0  0.0  ?  ?  ?  ?  ?  .    148  HOH B    O     1
+ATOM    505 H   H1   . HOH  B ?   148 .   -16.2568   -10.9149    16.6597  0.0  0.0  ?  ?  ?  ?  ?  .    148  HOH B   H1     1
+ATOM    506 H   H2   . HOH  B ?   148 .   -17.7527   -10.8075    16.8666  0.0  0.0  ?  ?  ?  ?  ?  .    148  HOH B   H2     1
+ATOM    507 O   O    . HOH  B ?   149 .   -16.9861     4.3519    15.0453  0.0  0.0  ?  ?  ?  ?  ?  .    149  HOH B    O     1
+ATOM    508 H   H1   . HOH  B ?   149 .   -16.9921     3.9238    14.1892  0.0  0.0  ?  ?  ?  ?  ?  .    149  HOH B   H1     1
+ATOM    509 H   H2   . HOH  B ?   149 .   -17.8893     4.2828    15.3545  0.0  0.0  ?  ?  ?  ?  ?  .    149  HOH B   H2     1
+ATOM    510 O   O    . HOH  B ?   150 .    -6.8623    -1.9239    21.7665  0.0  0.0  ?  ?  ?  ?  ?  .    150  HOH B    O     1
+ATOM    511 H   H1   . HOH  B ?   150 .    -6.7333    -1.2420    21.1074  0.0  0.0  ?  ?  ?  ?  ?  .    150  HOH B   H1     1
+ATOM    512 H   H2   . HOH  B ?   150 .    -6.3686    -2.6742    21.4355  0.0  0.0  ?  ?  ?  ?  ?  .    150  HOH B   H2     1
+ATOM    513 O   O    . HOH  B ?   151 .     9.0203    -3.7758    21.5689  0.0  0.0  ?  ?  ?  ?  ?  .    151  HOH B    O     1
+ATOM    514 H   H1   . HOH  B ?   151 .     8.4321    -4.0835    20.8793  0.0  0.0  ?  ?  ?  ?  ?  .    151  HOH B   H1     1
+ATOM    515 H   H2   . HOH  B ?   151 .     8.6341    -2.9510    21.8634  0.0  0.0  ?  ?  ?  ?  ?  .    151  HOH B   H2     1
+ATOM    516 O   O    . HOH  B ?   152 .   -13.5256     0.5157    27.9631  0.0  0.0  ?  ?  ?  ?  ?  .    152  HOH B    O     1
+ATOM    517 H   H1   . HOH  B ?   152 .   -13.9276     0.5845    27.0972  0.0  0.0  ?  ?  ?  ?  ?  .    152  HOH B   H1     1
+ATOM    518 H   H2   . HOH  B ?   152 .   -12.6613     0.9136    27.8587  0.0  0.0  ?  ?  ?  ?  ?  .    152  HOH B   H2     1
+ATOM    519 O   O    . HOH  B ?   153 .   -17.6232    -8.0582    22.3931  0.0  0.0  ?  ?  ?  ?  ?  .    153  HOH B    O     1
+ATOM    520 H   H1   . HOH  B ?   153 .   -17.8345    -8.3608    21.5099  0.0  0.0  ?  ?  ?  ?  ?  .    153  HOH B   H1     1
+ATOM    521 H   H2   . HOH  B ?   153 .   -16.8259    -7.5396    22.2848  0.0  0.0  ?  ?  ?  ?  ?  .    153  HOH B   H2     1
+ATOM    522 O   O    . HOH  B ?   154 .     0.0033   -10.6133    20.2948  0.0  0.0  ?  ?  ?  ?  ?  .    154  HOH B    O     1
+ATOM    523 H   H1   . HOH  B ?   154 .     0.8950   -10.9441    20.4027  0.0  0.0  ?  ?  ?  ?  ?  .    154  HOH B   H1     1
+ATOM    524 H   H2   . HOH  B ?   154 .    -0.0024    -9.7802    20.7662  0.0  0.0  ?  ?  ?  ?  ?  .    154  HOH B   H2     1
+ATOM    525 O   O    . HOH  B ?   155 .    -7.8980     7.1374    11.3037  0.0  0.0  ?  ?  ?  ?  ?  .    155  HOH B    O     1
+ATOM    526 H   H1   . HOH  B ?   155 .    -8.2322     6.6976    12.0855  0.0  0.0  ?  ?  ?  ?  ?  .    155  HOH B   H1     1
+ATOM    527 H   H2   . HOH  B ?   155 .    -6.9472     7.0452    11.3645  0.0  0.0  ?  ?  ?  ?  ?  .    155  HOH B   H2     1
+ATOM    528 O   O    . HOH  B ?   156 .    -8.6854     2.0907    15.7628  0.0  0.0  ?  ?  ?  ?  ?  .    156  HOH B    O     1
+ATOM    529 H   H1   . HOH  B ?   156 .    -8.5372     1.5306    16.5248  0.0  0.0  ?  ?  ?  ?  ?  .    156  HOH B   H1     1
+ATOM    530 H   H2   . HOH  B ?   156 .    -8.8207     2.9643    16.1298  0.0  0.0  ?  ?  ?  ?  ?  .    156  HOH B   H2     1
+ATOM    531 O   O    . HOH  B ?   157 .   -14.7099     5.7625     8.1920  0.0  0.0  ?  ?  ?  ?  ?  .    157  HOH B    O     1
+ATOM    532 H   H1   . HOH  B ?   157 .   -13.8534     5.3722     8.3656  0.0  0.0  ?  ?  ?  ?  ?  .    157  HOH B   H1     1
+ATOM    533 H   H2   . HOH  B ?   157 .   -14.5634     6.3390     7.4420  0.0  0.0  ?  ?  ?  ?  ?  .    157  HOH B   H2     1
+ATOM    534 O   O    . HOH  B ?   158 .   -14.8198    -9.6580    16.6903  0.0  0.0  ?  ?  ?  ?  ?  .    158  HOH B    O     1
+ATOM    535 H   H1   . HOH  B ?   158 .   -13.9349    -9.9384    16.4569  0.0  0.0  ?  ?  ?  ?  ?  .    158  HOH B   H1     1
+ATOM    536 H   H2   . HOH  B ?   158 .   -14.7279    -9.2751    17.5628  0.0  0.0  ?  ?  ?  ?  ?  .    158  HOH B   H2     1
+ATOM    537 O   O    . HOH  B ?   159 .    -6.6016    -2.9702    16.5094  0.0  0.0  ?  ?  ?  ?  ?  .    159  HOH B    O     1
+ATOM    538 H   H1   . HOH  B ?   159 .    -7.3012    -2.9576    15.8562  0.0  0.0  ?  ?  ?  ?  ?  .    159  HOH B   H1     1
+ATOM    539 H   H2   . HOH  B ?   159 .    -6.0561    -3.7170    16.2625  0.0  0.0  ?  ?  ?  ?  ?  .    159  HOH B   H2     1
+ATOM    540 O   O    . HOH  B ?   160 .    -1.3259    -5.5649     6.9258  0.0  0.0  ?  ?  ?  ?  ?  .    160  HOH B    O     1
+ATOM    541 H   H1   . HOH  B ?   160 .    -2.1925    -5.2288     7.1540  0.0  0.0  ?  ?  ?  ?  ?  .    160  HOH B   H1     1
+ATOM    542 H   H2   . HOH  B ?   160 .    -0.7160    -4.9890     7.3868  0.0  0.0  ?  ?  ?  ?  ?  .    160  HOH B   H2     1
+ATOM    543 O   O    . HOH  B ?   161 .   -13.0723     0.2793    10.8351  0.0  0.0  ?  ?  ?  ?  ?  .    161  HOH B    O     1
+ATOM    544 H   H1   . HOH  B ?   161 .   -13.7740     0.3978    10.1950  0.0  0.0  ?  ?  ?  ?  ?  .    161  HOH B   H1     1
+ATOM    545 H   H2   . HOH  B ?   161 .   -12.5935     1.1081    10.8225  0.0  0.0  ?  ?  ?  ?  ?  .    161  HOH B   H2     1
+ATOM    546 O   O    . HOH  B ?   162 .    -4.6377    -1.1910    17.1468  0.0  0.0  ?  ?  ?  ?  ?  .    162  HOH B    O     1
+ATOM    547 H   H1   . HOH  B ?   162 .    -5.3516    -1.8045    16.9728  0.0  0.0  ?  ?  ?  ?  ?  .    162  HOH B   H1     1
+ATOM    548 H   H2   . HOH  B ?   162 .    -4.1728    -1.1211    16.3130  0.0  0.0  ?  ?  ?  ?  ?  .    162  HOH B   H2     1
+ATOM    549 O   O    . HOH  B ?   163 .    -8.3433     0.1240     9.5514  0.0  0.0  ?  ?  ?  ?  ?  .    163  HOH B    O     1
+ATOM    550 H   H1   . HOH  B ?   163 .    -8.8379     0.1476    10.3705  0.0  0.0  ?  ?  ?  ?  ?  .    163  HOH B   H1     1
+ATOM    551 H   H2   . HOH  B ?   163 .    -7.7741    -0.6409     9.6367  0.0  0.0  ?  ?  ?  ?  ?  .    163  HOH B   H2     1
+ATOM    552 O   O    . HOH  B ?   164 .    -9.8463     6.2281    19.2819  0.0  0.0  ?  ?  ?  ?  ?  .    164  HOH B    O     1
+ATOM    553 H   H1   . HOH  B ?   164 .   -10.7885     6.0647    19.3247  0.0  0.0  ?  ?  ?  ?  ?  .    164  HOH B   H1     1
+ATOM    554 H   H2   . HOH  B ?   164 .    -9.5949     6.4209    20.1851  0.0  0.0  ?  ?  ?  ?  ?  .    164  HOH B   H2     1
+ATOM    555 O   O    . HOH  B ?   165 .   -13.4391    -6.9046    13.1868  0.0  0.0  ?  ?  ?  ?  ?  .    165  HOH B    O     1
+ATOM    556 H   H1   . HOH  B ?   165 .   -12.8877    -6.8200    13.9646  0.0  0.0  ?  ?  ?  ?  ?  .    165  HOH B   H1     1
+ATOM    557 H   H2   . HOH  B ?   165 .   -13.4390    -6.0306    12.7964  0.0  0.0  ?  ?  ?  ?  ?  .    165  HOH B   H2     1
+ATOM    558 O   O    . HOH  B ?   166 .    -1.7717    -1.0313    31.0078  0.0  0.0  ?  ?  ?  ?  ?  .    166  HOH B    O     1
+ATOM    559 H   H1   . HOH  B ?   166 .    -2.1945    -1.8826    30.8945  0.0  0.0  ?  ?  ?  ?  ?  .    166  HOH B   H1     1
+ATOM    560 H   H2   . HOH  B ?   166 .    -1.0090    -1.0634    30.4303  0.0  0.0  ?  ?  ?  ?  ?  .    166  HOH B   H2     1
+ATOM    561 O   O    . HOH  B ?   167 .     0.1828     4.6602     7.8866  0.0  0.0  ?  ?  ?  ?  ?  .    167  HOH B    O     1
+ATOM    562 H   H1   . HOH  B ?   167 .     0.4913     5.5298     8.1415  0.0  0.0  ?  ?  ?  ?  ?  .    167  HOH B   H1     1
+ATOM    563 H   H2   . HOH  B ?   167 .    -0.4884     4.4444     8.5340  0.0  0.0  ?  ?  ?  ?  ?  .    167  HOH B   H2     1
+ATOM    564 O   O    . HOH  B ?   168 .     6.3636     2.3399    24.1937  0.0  0.0  ?  ?  ?  ?  ?  .    168  HOH B    O     1
+ATOM    565 H   H1   . HOH  B ?   168 .     6.7509     1.9601    24.9824  0.0  0.0  ?  ?  ?  ?  ?  .    168  HOH B   H1     1
+ATOM    566 H   H2   . HOH  B ?   168 .     5.7029     1.7035    23.9204  0.0  0.0  ?  ?  ?  ?  ?  .    168  HOH B   H2     1
+ATOM    567 O   O    . HOH  B ?   169 .     8.5528     1.1884    16.1026  0.0  0.0  ?  ?  ?  ?  ?  .    169  HOH B    O     1
+ATOM    568 H   H1   . HOH  B ?   169 .     8.9842     1.0580    16.9471  0.0  0.0  ?  ?  ?  ?  ?  .    169  HOH B   H1     1
+ATOM    569 H   H2   . HOH  B ?   169 .     9.1088     1.8181    15.6438  0.0  0.0  ?  ?  ?  ?  ?  .    169  HOH B   H2     1
+ATOM    570 O   O    . HOH  B ?   170 .    -4.5042    15.5135    15.4021  0.0  0.0  ?  ?  ?  ?  ?  .    170  HOH B    O     1
+ATOM    571 H   H1   . HOH  B ?   170 .    -4.5861    15.7288    16.3311  0.0  0.0  ?  ?  ?  ?  ?  .    170  HOH B   H1     1
+ATOM    572 H   H2   . HOH  B ?   170 .    -4.5215    14.5568    15.3750  0.0  0.0  ?  ?  ?  ?  ?  .    170  HOH B   H2     1
+ATOM    573 O   O    . HOH  B ?   171 .   -13.5206    -2.9107    16.4757  0.0  0.0  ?  ?  ?  ?  ?  .    171  HOH B    O     1
+ATOM    574 H   H1   . HOH  B ?   171 .   -13.9398    -2.9591    17.3349  0.0  0.0  ?  ?  ?  ?  ?  .    171  HOH B   H1     1
+ATOM    575 H   H2   . HOH  B ?   171 .   -13.9790    -3.5645    15.9479  0.0  0.0  ?  ?  ?  ?  ?  .    171  HOH B   H2     1
+ATOM    576 O   O    . HOH  B ?   172 .    -1.6796    -0.7333    11.2491  0.0  0.0  ?  ?  ?  ?  ?  .    172  HOH B    O     1
+ATOM    577 H   H1   . HOH  B ?   172 .    -1.3211     0.0317    11.6990  0.0  0.0  ?  ?  ?  ?  ?  .    172  HOH B   H1     1
+ATOM    578 H   H2   . HOH  B ?   172 .    -1.5823    -1.4488    11.8775  0.0  0.0  ?  ?  ?  ?  ?  .    172  HOH B   H2     1
+ATOM    579 O   O    . HOH  B ?   173 .    -6.4109    -0.8155    19.2823  0.0  0.0  ?  ?  ?  ?  ?  .    173  HOH B    O     1
+ATOM    580 H   H1   . HOH  B ?   173 .    -5.7361    -0.8324    18.6037  0.0  0.0  ?  ?  ?  ?  ?  .    173  HOH B   H1     1
+ATOM    581 H   H2   . HOH  B ?   173 .    -6.9089    -1.6215    19.1457  0.0  0.0  ?  ?  ?  ?  ?  .    173  HOH B   H2     1
+ATOM    582 O   O    . HOH  B ?   174 .   -14.5575     9.1275    16.4533  0.0  0.0  ?  ?  ?  ?  ?  .    174  HOH B    O     1
+ATOM    583 H   H1   . HOH  B ?   174 .   -15.2285     9.7284    16.7773  0.0  0.0  ?  ?  ?  ?  ?  .    174  HOH B   H1     1
+ATOM    584 H   H2   . HOH  B ?   174 .   -15.0442     8.3515    16.1755  0.0  0.0  ?  ?  ?  ?  ?  .    174  HOH B   H2     1
+ATOM    585 O   O    . HOH  B ?   175 .    -9.5783    -5.4672    17.3582  0.0  0.0  ?  ?  ?  ?  ?  .    175  HOH B    O     1
+ATOM    586 H   H1   . HOH  B ?   175 .    -9.1769    -5.6452    16.5077  0.0  0.0  ?  ?  ?  ?  ?  .    175  HOH B   H1     1
+ATOM    587 H   H2   . HOH  B ?   175 .    -8.8895    -5.6609    17.9940  0.0  0.0  ?  ?  ?  ?  ?  .    175  HOH B   H2     1
+ATOM    588 O   O    . HOH  B ?   176 .   -12.4511    11.3041    18.8131  0.0  0.0  ?  ?  ?  ?  ?  .    176  HOH B    O     1
+ATOM    589 H   H1   . HOH  B ?   176 .   -11.8355    11.9627    18.4916  0.0  0.0  ?  ?  ?  ?  ?  .    176  HOH B   H1     1
+ATOM    590 H   H2   . HOH  B ?   176 .   -13.2632    11.7879    18.9638  0.0  0.0  ?  ?  ?  ?  ?  .    176  HOH B   H2     1
+ATOM    591 O   O    . HOH  B ?   177 .   -11.8924     2.8107    10.9852  0.0  0.0  ?  ?  ?  ?  ?  .    177  HOH B    O     1
+ATOM    592 H   H1   . HOH  B ?   177 .   -11.3511     3.5999    10.9634  0.0  0.0  ?  ?  ?  ?  ?  .    177  HOH B   H1     1
+ATOM    593 H   H2   . HOH  B ?   177 .   -12.1145     2.6976    11.9093  0.0  0.0  ?  ?  ?  ?  ?  .    177  HOH B   H2     1
+ATOM    594 O   O    . HOH  B ?   178 .   -11.9776     8.9390    17.3146  0.0  0.0  ?  ?  ?  ?  ?  .    178  HOH B    O     1
+ATOM    595 H   H1   . HOH  B ?   178 .   -12.8650     8.9098    16.9568  0.0  0.0  ?  ?  ?  ?  ?  .    178  HOH B   H1     1
+ATOM    596 H   H2   . HOH  B ?   178 .   -11.9855     9.6845    17.9150  0.0  0.0  ?  ?  ?  ?  ?  .    178  HOH B   H2     1
+ATOM    597 O   O    . HOH  B ?   179 .   -12.4642    18.6383    11.3941  0.0  0.0  ?  ?  ?  ?  ?  .    179  HOH B    O     1
+ATOM    598 H   H1   . HOH  B ?   179 .   -11.7286    19.1095    11.0028  0.0  0.0  ?  ?  ?  ?  ?  .    179  HOH B   H1     1
+ATOM    599 H   H2   . HOH  B ?   179 .   -12.4194    18.8543    12.3255  0.0  0.0  ?  ?  ?  ?  ?  .    179  HOH B   H2     1
+ATOM    600 O   O    . HOH  B ?   180 .   -15.9534    16.4924    16.9902  0.0  0.0  ?  ?  ?  ?  ?  .    180  HOH B    O     1
+ATOM    601 H   H1   . HOH  B ?   180 .   -15.0217    16.3194    16.8557  0.0  0.0  ?  ?  ?  ?  ?  .    180  HOH B   H1     1
+ATOM    602 H   H2   . HOH  B ?   180 .   -16.0203    17.4472    17.0063  0.0  0.0  ?  ?  ?  ?  ?  .    180  HOH B   H2     1
+ATOM    603 O   O    . HOH  B ?   181 .    -1.1402    -4.9828    13.1869  0.0  0.0  ?  ?  ?  ?  ?  .    181  HOH B    O     1
+ATOM    604 H   H1   . HOH  B ?   181 .    -0.2056    -5.1865    13.2208  0.0  0.0  ?  ?  ?  ?  ?  .    181  HOH B   H1     1
+ATOM    605 H   H2   . HOH  B ?   181 .    -1.4773    -5.5209    12.4706  0.0  0.0  ?  ?  ?  ?  ?  .    181  HOH B   H2     1
+ATOM    606 O   O    . HOH  B ?   182 .     4.0153    -4.2490    15.9443  0.0  0.0  ?  ?  ?  ?  ?  .    182  HOH B    O     1
+ATOM    607 H   H1   . HOH  B ?   182 .     4.0074    -5.1634    15.6612  0.0  0.0  ?  ?  ?  ?  ?  .    182  HOH B   H1     1
+ATOM    608 H   H2   . HOH  B ?   182 .     4.7140    -3.8446    15.4300  0.0  0.0  ?  ?  ?  ?  ?  .    182  HOH B   H2     1
+ATOM    609 O   O    . HOH  B ?   183 .   -10.7089     0.7210    14.4531  0.0  0.0  ?  ?  ?  ?  ?  .    183  HOH B    O     1
+ATOM    610 H   H1   . HOH  B ?   183 .   -10.0473     1.2104    14.9420  0.0  0.0  ?  ?  ?  ?  ?  .    183  HOH B   H1     1
+ATOM    611 H   H2   . HOH  B ?   183 .   -10.9260    -0.0201    15.0189  0.0  0.0  ?  ?  ?  ?  ?  .    183  HOH B   H2     1
+ATOM    612 O   O    . HOH  B ?   184 .    -4.1640    -8.4846    25.3428  0.0  0.0  ?  ?  ?  ?  ?  .    184  HOH B    O     1
+ATOM    613 H   H1   . HOH  B ?   184 .    -3.3720    -7.9583    25.4527  0.0  0.0  ?  ?  ?  ?  ?  .    184  HOH B   H1     1
+ATOM    614 H   H2   . HOH  B ?   184 .    -4.5311    -8.5526    26.2241  0.0  0.0  ?  ?  ?  ?  ?  .    184  HOH B   H2     1
+ATOM    615 O   O    . HOH  B ?   185 .    -7.5544    -3.4138    29.9712  0.0  0.0  ?  ?  ?  ?  ?  .    185  HOH B    O     1
+ATOM    616 H   H1   . HOH  B ?   185 .    -7.4103    -3.9635    30.7415  0.0  0.0  ?  ?  ?  ?  ?  .    185  HOH B   H1     1
+ATOM    617 H   H2   . HOH  B ?   185 .    -7.8030    -2.5611    30.3281  0.0  0.0  ?  ?  ?  ?  ?  .    185  HOH B   H2     1
+ATOM    618 O   O    . HOH  B ?   186 .    -3.0129    -1.8366    23.1808  0.0  0.0  ?  ?  ?  ?  ?  .    186  HOH B    O     1
+ATOM    619 H   H1   . HOH  B ?   186 .    -3.6737    -2.0409    23.8425  0.0  0.0  ?  ?  ?  ?  ?  .    186  HOH B   H1     1
+ATOM    620 H   H2   . HOH  B ?   186 .    -2.2833    -2.4230    23.3813  0.0  0.0  ?  ?  ?  ?  ?  .    186  HOH B   H2     1
+ATOM    621 O   O    . HOH  B ?   187 .   -11.7693    -1.8104     9.4121  0.0  0.0  ?  ?  ?  ?  ?  .    187  HOH B    O     1
+ATOM    622 H   H1   . HOH  B ?   187 .   -10.8754    -2.1309     9.5318  0.0  0.0  ?  ?  ?  ?  ?  .    187  HOH B   H1     1
+ATOM    623 H   H2   . HOH  B ?   187 .   -11.8889    -1.1665    10.1102  0.0  0.0  ?  ?  ?  ?  ?  .    187  HOH B   H2     1
+ATOM    624 O   O    . HOH  B ?   188 .   -12.9314    -2.2693    33.5626  0.0  0.0  ?  ?  ?  ?  ?  .    188  HOH B    O     1
+ATOM    625 H   H1   . HOH  B ?   188 .   -13.4856    -1.9911    34.2918  0.0  0.0  ?  ?  ?  ?  ?  .    188  HOH B   H1     1
+ATOM    626 H   H2   . HOH  B ?   188 .   -12.8738    -1.4989    32.9974  0.0  0.0  ?  ?  ?  ?  ?  .    188  HOH B   H2     1
+ATOM    627 O   O    . HOH  B ?   189 .    -6.6831    -2.3628    24.4388  0.0  0.0  ?  ?  ?  ?  ?  .    189  HOH B    O     1
+ATOM    628 H   H1   . HOH  B ?   189 .    -7.5287    -2.1351    24.8254  0.0  0.0  ?  ?  ?  ?  ?  .    189  HOH B   H1     1
+ATOM    629 H   H2   . HOH  B ?   189 .    -6.7388    -2.0471    23.5368  0.0  0.0  ?  ?  ?  ?  ?  .    189  HOH B   H2     1
+ATOM    630 O   O    . HOH  B ?   190 .     6.9488     1.8645    13.0940  0.0  0.0  ?  ?  ?  ?  ?  .    190  HOH B    O     1
+ATOM    631 H   H1   . HOH  B ?   190 .     6.5196     1.6114    13.9113  0.0  0.0  ?  ?  ?  ?  ?  .    190  HOH B   H1     1
+ATOM    632 H   H2   . HOH  B ?   190 .     7.3636     2.7044    13.2908  0.0  0.0  ?  ?  ?  ?  ?  .    190  HOH B   H2     1
+ATOM    633 O   O    . HOH  B ?   191 .   -14.2101    -2.1672    28.6602  0.0  0.0  ?  ?  ?  ?  ?  .    191  HOH B    O     1
+ATOM    634 H   H1   . HOH  B ?   191 .   -14.9939    -1.9029    29.1419  0.0  0.0  ?  ?  ?  ?  ?  .    191  HOH B   H1     1
+ATOM    635 H   H2   . HOH  B ?   191 .   -13.8799    -1.3554    28.2751  0.0  0.0  ?  ?  ?  ?  ?  .    191  HOH B   H2     1
+ATOM    636 O   O    . HOH  B ?   192 .   -15.2748    -4.9485    11.4629  0.0  0.0  ?  ?  ?  ?  ?  .    192  HOH B    O     1
+ATOM    637 H   H1   . HOH  B ?   192 .   -14.4331    -4.5079    11.5795  0.0  0.0  ?  ?  ?  ?  ?  .    192  HOH B   H1     1
+ATOM    638 H   H2   . HOH  B ?   192 .   -15.8516    -4.5385    12.1075  0.0  0.0  ?  ?  ?  ?  ?  .    192  HOH B   H2     1
+ATOM    639 O   O    . HOH  B ?   193 .     1.6075     9.6964    28.4290  0.0  0.0  ?  ?  ?  ?  ?  .    193  HOH B    O     1
+ATOM    640 H   H1   . HOH  B ?   193 .     1.8191    10.6248    28.5268  0.0  0.0  ?  ?  ?  ?  ?  .    193  HOH B   H1     1
+ATOM    641 H   H2   . HOH  B ?   193 .     0.7324     9.6893    28.0411  0.0  0.0  ?  ?  ?  ?  ?  .    193  HOH B   H2     1
+ATOM    642 O   O    . HOH  B ?   194 .    -3.8611     0.5601    30.2065  0.0  0.0  ?  ?  ?  ?  ?  .    194  HOH B    O     1
+ATOM    643 H   H1   . HOH  B ?   194 .    -3.0050     0.1717    30.3871  0.0  0.0  ?  ?  ?  ?  ?  .    194  HOH B   H1     1
+ATOM    644 H   H2   . HOH  B ?   194 .    -4.4694     0.0665    30.7566  0.0  0.0  ?  ?  ?  ?  ?  .    194  HOH B   H2     1
+ATOM    645 O   O    . HOH  B ?   195 .     3.3445    -0.8257     9.5459  0.0  0.0  ?  ?  ?  ?  ?  .    195  HOH B    O     1
+ATOM    646 H   H1   . HOH  B ?   195 .     2.7822    -0.0565     9.4547  0.0  0.0  ?  ?  ?  ?  ?  .    195  HOH B   H1     1
+ATOM    647 H   H2   . HOH  B ?   195 .     4.2293    -0.4962     9.3882  0.0  0.0  ?  ?  ?  ?  ?  .    195  HOH B   H2     1
+ATOM    648 O   O    . HOH  B ?   196 .   -12.7150    14.4418    30.9844  0.0  0.0  ?  ?  ?  ?  ?  .    196  HOH B    O     1
+ATOM    649 H   H1   . HOH  B ?   196 .   -12.0288    14.6336    30.3451  0.0  0.0  ?  ?  ?  ?  ?  .    196  HOH B   H1     1
+ATOM    650 H   H2   . HOH  B ?   196 .   -13.5022    14.3040    30.4574  0.0  0.0  ?  ?  ?  ?  ?  .    196  HOH B   H2     1
+ATOM    651 O   O    . HOH  B ?   197 .    -4.9265     3.0009    30.6600  0.0  0.0  ?  ?  ?  ?  ?  .    197  HOH B    O     1
+ATOM    652 H   H1   . HOH  B ?   197 .    -4.3838     3.4109    31.3335  0.0  0.0  ?  ?  ?  ?  ?  .    197  HOH B   H1     1
+ATOM    653 H   H2   . HOH  B ?   197 .    -4.4576     2.1989    30.4294  0.0  0.0  ?  ?  ?  ?  ?  .    197  HOH B   H2     1
+ATOM    654 O   O    . HOH  B ?   198 .    -2.8810    -2.3763    20.5334  0.0  0.0  ?  ?  ?  ?  ?  .    198  HOH B    O     1
+ATOM    655 H   H1   . HOH  B ?   198 .    -2.9116    -1.5603    20.0340  0.0  0.0  ?  ?  ?  ?  ?  .    198  HOH B   H1     1
+ATOM    656 H   H2   . HOH  B ?   198 .    -2.9421    -2.1004    21.4479  0.0  0.0  ?  ?  ?  ?  ?  .    198  HOH B   H2     1
+ATOM    657 O   O    . HOH  B ?   199 .    -2.3178    -6.5593    11.1185  0.0  0.0  ?  ?  ?  ?  ?  .    199  HOH B    O     1
+ATOM    658 H   H1   . HOH  B ?   199 .    -2.1468    -7.4129    11.5165  0.0  0.0  ?  ?  ?  ?  ?  .    199  HOH B   H1     1
+ATOM    659 H   H2   . HOH  B ?   199 .    -2.6174    -6.7633    10.2326  0.0  0.0  ?  ?  ?  ?  ?  .    199  HOH B   H2     1
+ATOM    660 O   O    . HOH  B ?   200 .    -7.2881     1.5656    30.4071  0.0  0.0  ?  ?  ?  ?  ?  .    200  HOH B    O     1
+ATOM    661 H   H1   . HOH  B ?   200 .    -6.4451     2.0187    30.4263  0.0  0.0  ?  ?  ?  ?  ?  .    200  HOH B   H1     1
+ATOM    662 H   H2   . HOH  B ?   200 .    -7.9368     2.2676    30.3562  0.0  0.0  ?  ?  ?  ?  ?  .    200  HOH B   H2     1
+ATOM    663 O   O    . HOH  B ?   201 .   -10.6682    -6.4461    23.5406  0.0  0.0  ?  ?  ?  ?  ?  .    201  HOH B    O     1
+ATOM    664 H   H1   . HOH  B ?   201 .   -11.6088    -6.5382    23.3889  0.0  0.0  ?  ?  ?  ?  ?  .    201  HOH B   H1     1
+ATOM    665 H   H2   . HOH  B ?   201 .   -10.5354    -6.7726    24.4305  0.0  0.0  ?  ?  ?  ?  ?  .    201  HOH B   H2     1
+ATOM    666 O   O    . HOH  B ?   202 .   -10.0869    -1.3757    18.8900  0.0  0.0  ?  ?  ?  ?  ?  .    202  HOH B    O     1
+ATOM    667 H   H1   . HOH  B ?   202 .    -9.4612    -2.0833    18.7352  0.0  0.0  ?  ?  ?  ?  ?  .    202  HOH B   H1     1
+ATOM    668 H   H2   . HOH  B ?   202 .   -10.2154    -1.3721    19.8385  0.0  0.0  ?  ?  ?  ?  ?  .    202  HOH B   H2     1
+ATOM    669 O   O    . HOH  B ?   203 .    -8.2344    -0.9516    31.2000  0.0  0.0  ?  ?  ?  ?  ?  .    203  HOH B    O     1
+ATOM    670 H   H1   . HOH  B ?   203 .    -8.0043    -0.0906    30.8509  0.0  0.0  ?  ?  ?  ?  ?  .    203  HOH B   H1     1
+ATOM    671 H   H2   . HOH  B ?   203 .    -9.1739    -1.0338    31.0362  0.0  0.0  ?  ?  ?  ?  ?  .    203  HOH B   H2     1
+ATOM    672 O   O    . HOH  B ?   204 .     8.2142    -4.3027     7.5165  0.0  0.0  ?  ?  ?  ?  ?  .    204  HOH B    O     1
+ATOM    673 H   H1   . HOH  B ?   204 .     8.8016    -5.0257     7.7368  0.0  0.0  ?  ?  ?  ?  ?  .    204  HOH B   H1     1
+ATOM    674 H   H2   . HOH  B ?   204 .     8.2803    -4.2212     6.5650  0.0  0.0  ?  ?  ?  ?  ?  .    204  HOH B   H2     1
+ATOM    675 O   O    . HOH  B ?   205 .    -7.2696    -4.7855    32.4135  0.0  0.0  ?  ?  ?  ?  ?  .    205  HOH B    O     1
+ATOM    676 H   H1   . HOH  B ?   205 .    -7.7895    -4.1873    32.9503  0.0  0.0  ?  ?  ?  ?  ?  .    205  HOH B   H1     1
+ATOM    677 H   H2   . HOH  B ?   205 .    -7.8862    -5.4684    32.1495  0.0  0.0  ?  ?  ?  ?  ?  .    205  HOH B   H2     1
+ATOM    678 O   O    . HOH  B ?   206 .     1.8966    -1.0367    36.2962  0.0  0.0  ?  ?  ?  ?  ?  .    206  HOH B    O     1
+ATOM    679 H   H1   . HOH  B ?   206 .     2.7350    -1.3239    36.6579  0.0  0.0  ?  ?  ?  ?  ?  .    206  HOH B   H1     1
+ATOM    680 H   H2   . HOH  B ?   206 .     1.3702    -1.8347    36.2476  0.0  0.0  ?  ?  ?  ?  ?  .    206  HOH B   H2     1
+ATOM    681 O   O    . HOH  B ?   207 .    -1.7785    -7.0676    25.5568  0.0  0.0  ?  ?  ?  ?  ?  .    207  HOH B    O     1
+ATOM    682 H   H1   . HOH  B ?   207 .    -1.0294    -7.3418    25.0278  0.0  0.0  ?  ?  ?  ?  ?  .    207  HOH B   H1     1
+ATOM    683 H   H2   . HOH  B ?   207 .    -1.6853    -6.1178    25.6306  0.0  0.0  ?  ?  ?  ?  ?  .    207  HOH B   H2     1
+ATOM    684 O   O    . HOH  B ?   208 .    -3.9945     8.0139    30.9893  0.0  0.0  ?  ?  ?  ?  ?  .    208  HOH B    O     1
+ATOM    685 H   H1   . HOH  B ?   208 .    -4.3882     7.4084    31.6175  0.0  0.0  ?  ?  ?  ?  ?  .    208  HOH B   H1     1
+ATOM    686 H   H2   . HOH  B ?   208 .    -3.0535     7.9515    31.1533  0.0  0.0  ?  ?  ?  ?  ?  .    208  HOH B   H2     1
+ATOM    687 O   O    . HOH  B ?   209 .     1.2291    -2.1879    20.4007  0.0  0.0  ?  ?  ?  ?  ?  .    209  HOH B    O     1
+ATOM    688 H   H1   . HOH  B ?   209 .     0.5256    -2.7284    20.0411  0.0  0.0  ?  ?  ?  ?  ?  .    209  HOH B   H1     1
+ATOM    689 H   H2   . HOH  B ?   209 .     1.2889    -1.4429    19.8027  0.0  0.0  ?  ?  ?  ?  ?  .    209  HOH B   H2     1
+ATOM    690 O   O    . HOH  B ?   210 .   -16.3308     1.4394    32.9074  0.0  0.0  ?  ?  ?  ?  ?  .    210  HOH B    O     1
+ATOM    691 H   H1   . HOH  B ?   210 .   -15.9378     1.3656    32.0377  0.0  0.0  ?  ?  ?  ?  ?  .    210  HOH B   H1     1
+ATOM    692 H   H2   . HOH  B ?   210 .   -16.3141     0.5476    33.2548  0.0  0.0  ?  ?  ?  ?  ?  .    210  HOH B   H2     1
+ATOM    693 O   O    . HOH  B ?   211 .    -6.0542    18.2077    34.4919  0.0  0.0  ?  ?  ?  ?  ?  .    211  HOH B    O     1
+ATOM    694 H   H1   . HOH  B ?   211 .    -5.2288    18.3498    34.0285  0.0  0.0  ?  ?  ?  ?  ?  .    211  HOH B   H1     1
+ATOM    695 H   H2   . HOH  B ?   211 .    -6.1737    18.9988    35.0174  0.0  0.0  ?  ?  ?  ?  ?  .    211  HOH B   H2     1
+ATOM    696 O   O    . HOH  B ?   212 .   -12.9274    11.6559     7.4570  0.0  0.0  ?  ?  ?  ?  ?  .    212  HOH B    O     1
+ATOM    697 H   H1   . HOH  B ?   212 .   -12.7317    12.4665     7.9269  0.0  0.0  ?  ?  ?  ?  ?  .    212  HOH B   H1     1
+ATOM    698 H   H2   . HOH  B ?   212 .   -12.8139    11.8806     6.5335  0.0  0.0  ?  ?  ?  ?  ?  .    212  HOH B   H2     1
+ATOM    699 O   O    . HOH  B ?   213 .   -17.3317     6.6936     8.2479  0.0  0.0  ?  ?  ?  ?  ?  .    213  HOH B    O     1
+ATOM    700 H   H1   . HOH  B ?   213 .   -17.1958     7.6348     8.1383  0.0  0.0  ?  ?  ?  ?  ?  .    213  HOH B   H1     1
+ATOM    701 H   H2   . HOH  B ?   213 .   -16.4485     6.3264     8.2852  0.0  0.0  ?  ?  ?  ?  ?  .    213  HOH B   H2     1
+ATOM    702 O   O    . HOH  B ?   214 .   -14.3967    -3.6288    25.5724  0.0  0.0  ?  ?  ?  ?  ?  .    214  HOH B    O     1
+ATOM    703 H   H1   . HOH  B ?   214 .   -13.5428    -3.9622    25.8478  0.0  0.0  ?  ?  ?  ?  ?  .    214  HOH B   H1     1
+ATOM    704 H   H2   . HOH  B ?   214 .   -14.9359    -4.4120    25.4620  0.0  0.0  ?  ?  ?  ?  ?  .    214  HOH B   H2     1
+ATOM    705 O   O    . HOH  B ?   215 .   -13.8100    -5.6108    30.3698  0.0  0.0  ?  ?  ?  ?  ?  .    215  HOH B    O     1
+ATOM    706 H   H1   . HOH  B ?   215 .   -14.0705    -6.4920    30.6379  0.0  0.0  ?  ?  ?  ?  ?  .    215  HOH B   H1     1
+ATOM    707 H   H2   . HOH  B ?   215 .   -14.4081    -5.3907    29.6556  0.0  0.0  ?  ?  ?  ?  ?  .    215  HOH B   H2     1
+ATOM    708 O   O    . HOH  B ?   216 .   -15.1656     0.5904     9.0510  0.0  0.0  ?  ?  ?  ?  ?  .    216  HOH B    O     1
+ATOM    709 H   H1   . HOH  B ?   216 .   -16.0690     0.3098     9.1970  0.0  0.0  ?  ?  ?  ?  ?  .    216  HOH B   H1     1
+ATOM    710 H   H2   . HOH  B ?   216 .   -15.2195     1.5431     8.9748  0.0  0.0  ?  ?  ?  ?  ?  .    216  HOH B   H2     1
+ATOM    711 O   O    . HOH  B ?   217 .    -7.2960    -8.8661    31.8290  0.0  0.0  ?  ?  ?  ?  ?  .    217  HOH B    O     1
+ATOM    712 H   H1   . HOH  B ?   217 .    -7.5406    -9.1671    32.7041  0.0  0.0  ?  ?  ?  ?  ?  .    217  HOH B   H1     1
+ATOM    713 H   H2   . HOH  B ?   217 .    -7.7598    -8.0356    31.7225  0.0  0.0  ?  ?  ?  ?  ?  .    217  HOH B   H2     1
+ATOM    714 O   O    . HOH  B ?   218 .   -16.1981    -1.1442    33.8200  0.0  0.0  ?  ?  ?  ?  ?  .    218  HOH B    O     1
+ATOM    715 H   H1   . HOH  B ?   218 .   -16.3745    -2.0850    33.8233  0.0  0.0  ?  ?  ?  ?  ?  .    218  HOH B   H1     1
+ATOM    716 H   H2   . HOH  B ?   218 .   -15.5570    -1.0178    34.5194  0.0  0.0  ?  ?  ?  ?  ?  .    218  HOH B   H2     1
+ATOM    717 O   O    . HOH  B ?   219 .    -0.0363    -7.9425    21.2324  0.0  0.0  ?  ?  ?  ?  ?  .    219  HOH B    O     1
+ATOM    718 H   H1   . HOH  B ?   219 .     0.5418    -7.2441    20.9254  0.0  0.0  ?  ?  ?  ?  ?  .    219  HOH B   H1     1
+ATOM    719 H   H2   . HOH  B ?   219 .    -0.9021    -7.6988    20.9050  0.0  0.0  ?  ?  ?  ?  ?  .    219  HOH B   H2     1
+ATOM    720 O   O    . HOH  B ?   220 .   -11.6566    18.2960    28.4871  0.0  0.0  ?  ?  ?  ?  ?  .    220  HOH B    O     1
+ATOM    721 H   H1   . HOH  B ?   220 .   -10.7924    18.6947    28.5895  0.0  0.0  ?  ?  ?  ?  ?  .    220  HOH B   H1     1
+ATOM    722 H   H2   . HOH  B ?   220 .   -11.7516    18.1685    27.5432  0.0  0.0  ?  ?  ?  ?  ?  .    220  HOH B   H2     1
+ATOM    723 O   O    . HOH  B ?   221 .   -10.3797     5.1083    32.6051  0.0  0.0  ?  ?  ?  ?  ?  .    221  HOH B    O     1
+ATOM    724 H   H1   . HOH  B ?   221 .   -10.4480     4.6488    31.7682  0.0  0.0  ?  ?  ?  ?  ?  .    221  HOH B   H1     1
+ATOM    725 H   H2   . HOH  B ?   221 .    -9.8942     5.9076    32.4011  0.0  0.0  ?  ?  ?  ?  ?  .    221  HOH B   H2     1
+ATOM    726 O   O    . HOH  B ?   222 .   -14.8581    -5.5396    34.7259  0.0  0.0  ?  ?  ?  ?  ?  .    222  HOH B    O     1
+ATOM    727 H   H1   . HOH  B ?   222 .   -14.1874    -5.4430    34.0498  0.0  0.0  ?  ?  ?  ?  ?  .    222  HOH B   H1     1
+ATOM    728 H   H2   . HOH  B ?   222 .   -14.4300    -5.2503    35.5316  0.0  0.0  ?  ?  ?  ?  ?  .    222  HOH B   H2     1
+ATOM    729 O   O    . HOH  B ?   223 .   -10.8601    -1.1937    30.6499  0.0  0.0  ?  ?  ?  ?  ?  .    223  HOH B    O     1
+ATOM    730 H   H1   . HOH  B ?   223 .   -11.5009    -0.7132    31.1741  0.0  0.0  ?  ?  ?  ?  ?  .    223  HOH B   H1     1
+ATOM    731 H   H2   . HOH  B ?   223 .   -11.2751    -2.0393    30.4797  0.0  0.0  ?  ?  ?  ?  ?  .    223  HOH B   H2     1
+ATOM    732 O   O    . HOH  B ?   224 .   -17.5792    -2.6435    19.1552  0.0  0.0  ?  ?  ?  ?  ?  .    224  HOH B    O     1
+ATOM    733 H   H1   . HOH  B ?   224 .   -18.0443    -1.8134    19.0513  0.0  0.0  ?  ?  ?  ?  ?  .    224  HOH B   H1     1
+ATOM    734 H   H2   . HOH  B ?   224 .   -17.9318    -3.2042    18.4641  0.0  0.0  ?  ?  ?  ?  ?  .    224  HOH B   H2     1
+ATOM    735 O   O    . HOH  B ?   225 .   -10.0359    -8.7393     8.7402  0.0  0.0  ?  ?  ?  ?  ?  .    225  HOH B    O     1
+ATOM    736 H   H1   . HOH  B ?   225 .   -10.2510    -7.8890     8.3567  0.0  0.0  ?  ?  ?  ?  ?  .    225  HOH B   H1     1
+ATOM    737 H   H2   . HOH  B ?   225 .    -9.7356    -9.2672     8.0003  0.0  0.0  ?  ?  ?  ?  ?  .    225  HOH B   H2     1
+ATOM    738 O   O    . HOH  B ?   226 .    -4.5990    13.7752    32.8212  0.0  0.0  ?  ?  ?  ?  ?  .    226  HOH B    O     1
+ATOM    739 H   H1   . HOH  B ?   226 .    -5.3621    13.5629    32.2837  0.0  0.0  ?  ?  ?  ?  ?  .    226  HOH B   H1     1
+ATOM    740 H   H2   . HOH  B ?   226 .    -3.9833    14.1840    32.2130  0.0  0.0  ?  ?  ?  ?  ?  .    226  HOH B   H2     1
+ATOM    741 O   O    . HOH  B ?   227 .   -12.9921    -4.9351    32.8867  0.0  0.0  ?  ?  ?  ?  ?  .    227  HOH B    O     1
+ATOM    742 H   H1   . HOH  B ?   227 .   -13.2547    -5.0957    31.9803  0.0  0.0  ?  ?  ?  ?  ?  .    227  HOH B   H1     1
+ATOM    743 H   H2   . HOH  B ?   227 .   -12.9624    -3.9814    32.9626  0.0  0.0  ?  ?  ?  ?  ?  .    227  HOH B   H2     1
+ATOM    744 O   O    . HOH  B ?   228 .    -5.5215    -0.9187    31.6806  0.0  0.0  ?  ?  ?  ?  ?  .    228  HOH B    O     1
+ATOM    745 H   H1   . HOH  B ?   228 .    -6.4618    -1.0463    31.5549  0.0  0.0  ?  ?  ?  ?  ?  .    228  HOH B   H1     1
+ATOM    746 H   H2   . HOH  B ?   228 .    -5.1928    -1.7833    31.9268  0.0  0.0  ?  ?  ?  ?  ?  .    228  HOH B   H2     1
+ATOM    747 O   O    . HOH  B ?   229 .     3.8651    -4.7406    23.6566  0.0  0.0  ?  ?  ?  ?  ?  .    229  HOH B    O     1
+ATOM    748 H   H1   . HOH  B ?   229 .     2.9418    -4.9092    23.4689  0.0  0.0  ?  ?  ?  ?  ?  .    229  HOH B   H1     1
+ATOM    749 H   H2   . HOH  B ?   229 .     4.3205    -4.9703    22.8466  0.0  0.0  ?  ?  ?  ?  ?  .    229  HOH B   H2     1
+ATOM    750 O   O    . HOH  B ?   230 .   -15.1474    -0.3237    21.9267  0.0  0.0  ?  ?  ?  ?  ?  .    230  HOH B    O     1
+ATOM    751 H   H1   . HOH  B ?   230 .   -16.0318    -0.6530    22.0866  0.0  0.0  ?  ?  ?  ?  ?  .    230  HOH B   H1     1
+ATOM    752 H   H2   . HOH  B ?   230 .   -14.6001    -0.7888    22.5595  0.0  0.0  ?  ?  ?  ?  ?  .    230  HOH B   H2     1
+ATOM    753 O   O    . HOH  B ?   231 .    -8.8419   -10.1613    29.9345  0.0  0.0  ?  ?  ?  ?  ?  .    231  HOH B    O     1
+ATOM    754 H   H1   . HOH  B ?   231 .    -8.2144    -9.7735    30.5445  0.0  0.0  ?  ?  ?  ?  ?  .    231  HOH B   H1     1
+ATOM    755 H   H2   . HOH  B ?   231 .    -8.4100   -10.1111    29.0818  0.0  0.0  ?  ?  ?  ?  ?  .    231  HOH B   H2     1
+ATOM    756 O   O    . HOH  B ?   232 .   -16.6250    -8.9938    30.0664  0.0  0.0  ?  ?  ?  ?  ?  .    232  HOH B    O     1
+ATOM    757 H   H1   . HOH  B ?   232 .   -15.8610    -8.7388    30.5836  0.0  0.0  ?  ?  ?  ?  ?  .    232  HOH B   H1     1
+ATOM    758 H   H2   . HOH  B ?   232 .   -16.9486    -8.1729    29.6955  0.0  0.0  ?  ?  ?  ?  ?  .    232  HOH B   H2     1
+ATOM    759 O   O    . HOH  B ?   233 .   -11.5768     5.3563    14.1891  0.0  0.0  ?  ?  ?  ?  ?  .    233  HOH B    O     1
+ATOM    760 H   H1   . HOH  B ?   233 .   -11.9649     4.4916    14.0555  0.0  0.0  ?  ?  ?  ?  ?  .    233  HOH B   H1     1
+ATOM    761 H   H2   . HOH  B ?   233 .   -11.8629     5.6150    15.0651  0.0  0.0  ?  ?  ?  ?  ?  .    233  HOH B   H2     1
+ATOM    762 O   O    . HOH  B ?   234 .   -10.4136     3.5359    34.8552  0.0  0.0  ?  ?  ?  ?  ?  .    234  HOH B    O     1
+ATOM    763 H   H1   . HOH  B ?   234 .   -10.3667     4.0793    34.0685  0.0  0.0  ?  ?  ?  ?  ?  .    234  HOH B   H1     1
+ATOM    764 H   H2   . HOH  B ?   234 .   -10.3233     4.1546    35.5799  0.0  0.0  ?  ?  ?  ?  ?  .    234  HOH B   H2     1
+ATOM    765 O   O    . HOH  B ?   235 .   -17.9302   -10.6861    36.2462  0.0  0.0  ?  ?  ?  ?  ?  .    235  HOH B    O     1
+ATOM    766 H   H1   . HOH  B ?   235 .   -17.0531   -10.6225    35.8683  0.0  0.0  ?  ?  ?  ?  ?  .    235  HOH B   H1     1
+ATOM    767 H   H2   . HOH  B ?   235 .   -17.9858    -9.9450    36.8496  0.0  0.0  ?  ?  ?  ?  ?  .    235  HOH B   H2     1
+ATOM    768 O   O    . HOH  B ?   236 .   -17.6350    16.7984    35.2365  0.0  0.0  ?  ?  ?  ?  ?  .    236  HOH B    O     1
+ATOM    769 H   H1   . HOH  B ?   236 .   -16.8222    17.1098    34.8381  0.0  0.0  ?  ?  ?  ?  ?  .    236  HOH B   H1     1
+ATOM    770 H   H2   . HOH  B ?   236 .   -18.1168    17.5965    35.4538  0.0  0.0  ?  ?  ?  ?  ?  .    236  HOH B   H2     1
+ATOM    771 O   O    . HOH  B ?   237 .   -11.7829     7.1536    35.8257  0.0  0.0  ?  ?  ?  ?  ?  .    237  HOH B    O     1
+ATOM    772 H   H1   . HOH  B ?   237 .   -11.1615     6.5338    36.2077  0.0  0.0  ?  ?  ?  ?  ?  .    237  HOH B   H1     1
+ATOM    773 H   H2   . HOH  B ?   237 .   -12.1039     7.6617    36.5707  0.0  0.0  ?  ?  ?  ?  ?  .    237  HOH B   H2     1
+ATOM    774 O   O    . HOH  B ?   238 .    -9.0144    -6.6995    31.6548  0.0  0.0  ?  ?  ?  ?  ?  .    238  HOH B    O     1
+ATOM    775 H   H1   . HOH  B ?   238 .    -9.6606    -6.6747    32.3605  0.0  0.0  ?  ?  ?  ?  ?  .    238  HOH B   H1     1
+ATOM    776 H   H2   . HOH  B ?   238 .    -9.5141    -6.9590    30.8807  0.0  0.0  ?  ?  ?  ?  ?  .    238  HOH B   H2     1
+ATOM    777 O   O    . HOH  B ?   239 .   -11.6730    -0.4631    36.3490  0.0  0.0  ?  ?  ?  ?  ?  .    239  HOH B    O     1
+ATOM    778 H   H1   . HOH  B ?   239 .   -10.7271    -0.3398    36.4285  0.0  0.0  ?  ?  ?  ?  ?  .    239  HOH B   H1     1
+ATOM    779 H   H2   . HOH  B ?   239 .   -11.8749    -1.1711    36.9608  0.0  0.0  ?  ?  ?  ?  ?  .    239  HOH B   H2     1
+ATOM    780 O   O    . HOH  B ?   240 .   -12.1249    -3.4653    29.8658  0.0  0.0  ?  ?  ?  ?  ?  .    240  HOH B    O     1
+ATOM    781 H   H1   . HOH  B ?   240 .   -12.4922    -4.3266    30.0644  0.0  0.0  ?  ?  ?  ?  ?  .    240  HOH B   H1     1
+ATOM    782 H   H2   . HOH  B ?   240 .   -12.8119    -3.0200    29.3698  0.0  0.0  ?  ?  ?  ?  ?  .    240  HOH B   H2     1
+ATOM    783 O   O    . HOH  B ?   241 .   -12.9055   -10.7982    35.2473  0.0  0.0  ?  ?  ?  ?  ?  .    241  HOH B    O     1
+ATOM    784 H   H1   . HOH  B ?   241 .   -13.0157   -11.6091    35.7438  0.0  0.0  ?  ?  ?  ?  ?  .    241  HOH B   H1     1
+ATOM    785 H   H2   . HOH  B ?   241 .   -13.7974   -10.4827    35.1020  0.0  0.0  ?  ?  ?  ?  ?  .    241  HOH B   H2     1
+ATOM    786 O   O    . HOH  B ?   242 .     7.4627   -11.0614    35.0905  0.0  0.0  ?  ?  ?  ?  ?  .    242  HOH B    O     1
+ATOM    787 H   H1   . HOH  B ?   242 .     7.8267   -10.2069    35.3216  0.0  0.0  ?  ?  ?  ?  ?  .    242  HOH B   H1     1
+ATOM    788 H   H2   . HOH  B ?   242 .     8.1727   -11.5080    34.6293  0.0  0.0  ?  ?  ?  ?  ?  .    242  HOH B   H2     1
+ATOM    789 O   O    . HOH  B ?   243 .    -2.2447    -8.1773    27.9901  0.0  0.0  ?  ?  ?  ?  ?  .    243  HOH B    O     1
+ATOM    790 H   H1   . HOH  B ?   243 .    -1.5451    -8.8064    28.1664  0.0  0.0  ?  ?  ?  ?  ?  .    243  HOH B   H1     1
+ATOM    791 H   H2   . HOH  B ?   243 .    -2.0351    -7.8210    27.1268  0.0  0.0  ?  ?  ?  ?  ?  .    243  HOH B   H2     1
+ATOM    792 O   O    . HOH  B ?   244 .    -6.3841     2.0846     9.2750  0.0  0.0  ?  ?  ?  ?  ?  .    244  HOH B    O     1
+ATOM    793 H   H1   . HOH  B ?   244 .    -6.3858     2.4629     8.3957  0.0  0.0  ?  ?  ?  ?  ?  .    244  HOH B   H1     1
+ATOM    794 H   H2   . HOH  B ?   244 .    -7.1652     1.5318     9.2999  0.0  0.0  ?  ?  ?  ?  ?  .    244  HOH B   H2     1
+ATOM    795 O   O    . HOH  B ?   245 .    -4.9592    -9.7001    30.6978  0.0  0.0  ?  ?  ?  ?  ?  .    245  HOH B    O     1
+ATOM    796 H   H1   . HOH  B ?   245 .    -4.3838    -9.8163    31.4538  0.0  0.0  ?  ?  ?  ?  ?  .    245  HOH B   H1     1
+ATOM    797 H   H2   . HOH  B ?   245 .    -5.8076    -9.4678    31.0753  0.0  0.0  ?  ?  ?  ?  ?  .    245  HOH B   H2     1
+ATOM    798 O   O    . HOH  B ?   246 .   -10.2077    -1.0947    27.9464  0.0  0.0  ?  ?  ?  ?  ?  .    246  HOH B    O     1
+ATOM    799 H   H1   . HOH  B ?   246 .   -10.1745    -2.0432    27.8224  0.0  0.0  ?  ?  ?  ?  ?  .    246  HOH B   H1     1
+ATOM    800 H   H2   . HOH  B ?   246 .   -10.4332    -0.9811    28.8697  0.0  0.0  ?  ?  ?  ?  ?  .    246  HOH B   H2     1
+ATOM    801 O   O    . HOH  B ?   247 .   -12.4518     4.9237    30.0500  0.0  0.0  ?  ?  ?  ?  ?  .    247  HOH B    O     1
+ATOM    802 H   H1   . HOH  B ?   247 .   -13.2572     4.4104    30.1143  0.0  0.0  ?  ?  ?  ?  ?  .    247  HOH B   H1     1
+ATOM    803 H   H2   . HOH  B ?   247 .   -12.7404     5.7871    29.7542  0.0  0.0  ?  ?  ?  ?  ?  .    247  HOH B   H2     1
+ATOM    804 O   O    . HOH  B ?   248 .   -13.0717    -3.5888    12.3652  0.0  0.0  ?  ?  ?  ?  ?  .    248  HOH B    O     1
+ATOM    805 H   H1   . HOH  B ?   248 .   -13.6352    -2.8218    12.4678  0.0  0.0  ?  ?  ?  ?  ?  .    248  HOH B   H1     1
+ATOM    806 H   H2   . HOH  B ?   248 .   -12.2056    -3.2888    12.6409  0.0  0.0  ?  ?  ?  ?  ?  .    248  HOH B   H2     1
+ATOM    807 O   O    . HOH  B ?   249 .     9.6167    -2.6445    18.5173  0.0  0.0  ?  ?  ?  ?  ?  .    249  HOH B    O     1
+ATOM    808 H   H1   . HOH  B ?   249 .    10.1510    -3.1407    17.8971  0.0  0.0  ?  ?  ?  ?  ?  .    249  HOH B   H1     1
+ATOM    809 H   H2   . HOH  B ?   249 .     8.7412    -2.6407    18.1303  0.0  0.0  ?  ?  ?  ?  ?  .    249  HOH B   H2     1
+ATOM    810 O   O    . HOH  B ?   250 .     0.2221    -3.5131     8.2424  0.0  0.0  ?  ?  ?  ?  ?  .    250  HOH B    O     1
+ATOM    811 H   H1   . HOH  B ?   250 .     0.7252    -3.4614     9.0551  0.0  0.0  ?  ?  ?  ?  ?  .    250  HOH B   H1     1
+ATOM    812 H   H2   . HOH  B ?   250 .     0.8602    -3.3293     7.5530  0.0  0.0  ?  ?  ?  ?  ?  .    250  HOH B   H2     1
+ATOM    813 O   O    . HOH  B ?   251 .   -15.5339     7.2974    12.8102  0.0  0.0  ?  ?  ?  ?  ?  .    251  HOH B    O     1
+ATOM    814 H   H1   . HOH  B ?   251 .   -15.2509     8.2106    12.8576  0.0  0.0  ?  ?  ?  ?  ?  .    251  HOH B   H1     1
+ATOM    815 H   H2   . HOH  B ?   251 .   -14.8325     6.8533    12.3336  0.0  0.0  ?  ?  ?  ?  ?  .    251  HOH B   H2     1
+ATOM    816 O   O    . HOH  B ?   252 .   -18.7728    18.1007     8.2032  0.0  0.0  ?  ?  ?  ?  ?  .    252  HOH B    O     1
+ATOM    817 H   H1   . HOH  B ?   252 .   -18.0593    18.6278     7.8435  0.0  0.0  ?  ?  ?  ?  ?  .    252  HOH B   H1     1
+ATOM    818 H   H2   . HOH  B ?   252 .   -18.5336    17.1980     7.9931  0.0  0.0  ?  ?  ?  ?  ?  .    252  HOH B   H2     1
+ATOM    819 O   O    . HOH  B ?   253 .   -13.3521    -6.5978    23.3001  0.0  0.0  ?  ?  ?  ?  ?  .    253  HOH B    O     1
+ATOM    820 H   H1   . HOH  B ?   253 .   -14.1175    -6.4198    22.7535  0.0  0.0  ?  ?  ?  ?  ?  .    253  HOH B   H1     1
+ATOM    821 H   H2   . HOH  B ?   253 .   -13.6854    -7.1503    24.0071  0.0  0.0  ?  ?  ?  ?  ?  .    253  HOH B   H2     1
+ATOM    822 O   O    . HOH  B ?   254 .    -4.8199    -3.4811    32.3329  0.0  0.0  ?  ?  ?  ?  ?  .    254  HOH B    O     1
+ATOM    823 H   H1   . HOH  B ?   254 .    -5.6232    -3.9991    32.2814  0.0  0.0  ?  ?  ?  ?  ?  .    254  HOH B   H1     1
+ATOM    824 H   H2   . HOH  B ?   254 .    -4.4966    -3.6273    33.2219  0.0  0.0  ?  ?  ?  ?  ?  .    254  HOH B   H2     1
+ATOM    825 O   O    . HOH  B ?   255 .    -3.7560     5.5589    13.1530  0.0  0.0  ?  ?  ?  ?  ?  .    255  HOH B    O     1
+ATOM    826 H   H1   . HOH  B ?   255 .    -3.4996     4.6717    12.9012  0.0  0.0  ?  ?  ?  ?  ?  .    255  HOH B   H1     1
+ATOM    827 H   H2   . HOH  B ?   255 .    -4.5234     5.4373    13.7121  0.0  0.0  ?  ?  ?  ?  ?  .    255  HOH B   H2     1
+ATOM    828 O   O    . HOH  B ?   256 .   -18.1745    -0.9884    31.9583  0.0  0.0  ?  ?  ?  ?  ?  .    256  HOH B    O     1
+ATOM    829 H   H1   . HOH  B ?   256 .   -17.5358    -1.0243    32.6703  0.0  0.0  ?  ?  ?  ?  ?  .    256  HOH B   H1     1
+ATOM    830 H   H2   . HOH  B ?   256 .   -17.6485    -1.0472    31.1607  0.0  0.0  ?  ?  ?  ?  ?  .    256  HOH B   H2     1
+ATOM    831 O   O    . HOH  B ?   257 .    -3.6287   -10.8962    19.5325  0.0  0.0  ?  ?  ?  ?  ?  .    257  HOH B    O     1
+ATOM    832 H   H1   . HOH  B ?   257 .    -4.5262   -11.2228    19.4689  0.0  0.0  ?  ?  ?  ?  ?  .    257  HOH B   H1     1
+ATOM    833 H   H2   . HOH  B ?   257 .    -3.6044   -10.4216    20.3634  0.0  0.0  ?  ?  ?  ?  ?  .    257  HOH B   H2     1
+ATOM    834 O   O    . HOH  B ?   258 .     3.8806     8.2597    27.7832  0.0  0.0  ?  ?  ?  ?  ?  .    258  HOH B    O     1
+ATOM    835 H   H1   . HOH  B ?   258 .     3.7283     7.3706    28.1035  0.0  0.0  ?  ?  ?  ?  ?  .    258  HOH B   H1     1
+ATOM    836 H   H2   . HOH  B ?   258 .     3.0718     8.7297    27.9859  0.0  0.0  ?  ?  ?  ?  ?  .    258  HOH B   H2     1
+ATOM    837 O   O    . HOH  B ?   259 .   -16.0833    -7.7737    33.7230  0.0  0.0  ?  ?  ?  ?  ?  .    259  HOH B    O     1
+ATOM    838 H   H1   . HOH  B ?   259 .   -16.9877    -7.5103    33.5533  0.0  0.0  ?  ?  ?  ?  ?  .    259  HOH B   H1     1
+ATOM    839 H   H2   . HOH  B ?   259 .   -15.7106    -7.0457    34.2203  0.0  0.0  ?  ?  ?  ?  ?  .    259  HOH B   H2     1
+ATOM    840 O   O    . HOH  B ?   260 .   -14.6262     1.2327    30.4008  0.0  0.0  ?  ?  ?  ?  ?  .    260  HOH B    O     1
+ATOM    841 H   H1   . HOH  B ?   260 .   -14.8088     2.1677    30.3078  0.0  0.0  ?  ?  ?  ?  ?  .    260  HOH B   H1     1
+ATOM    842 H   H2   . HOH  B ?   260 .   -14.2284     0.9817    29.5671  0.0  0.0  ?  ?  ?  ?  ?  .    260  HOH B   H2     1
+ATOM    843 O   O    . HOH  B ?   261 .     1.0120    -8.7379    30.4573  0.0  0.0  ?  ?  ?  ?  ?  .    261  HOH B    O     1
+ATOM    844 H   H1   . HOH  B ?   261 .     0.5621    -9.1044    29.6960  0.0  0.0  ?  ?  ?  ?  ?  .    261  HOH B   H1     1
+ATOM    845 H   H2   . HOH  B ?   261 .     0.7426    -9.2960    31.1868  0.0  0.0  ?  ?  ?  ?  ?  .    261  HOH B   H2     1
+ATOM    846 O   O    . HOH  B ?   262 .    -5.5157    11.8826    17.4641  0.0  0.0  ?  ?  ?  ?  ?  .    262  HOH B    O     1
+ATOM    847 H   H1   . HOH  B ?   262 .    -5.2617    12.2274    16.6080  0.0  0.0  ?  ?  ?  ?  ?  .    262  HOH B   H1     1
+ATOM    848 H   H2   . HOH  B ?   262 .    -6.4456    12.0959    17.5424  0.0  0.0  ?  ?  ?  ?  ?  .    262  HOH B   H2     1
+ATOM    849 O   O    . HOH  B ?   263 .     2.1475     5.9704    30.9247  0.0  0.0  ?  ?  ?  ?  ?  .    263  HOH B    O     1
+ATOM    850 H   H1   . HOH  B ?   263 .     1.9011     5.1642    31.3782  0.0  0.0  ?  ?  ?  ?  ?  .    263  HOH B   H1     1
+ATOM    851 H   H2   . HOH  B ?   263 .     2.3117     6.6000    31.6267  0.0  0.0  ?  ?  ?  ?  ?  .    263  HOH B   H2     1
+ATOM    852 O   O    . HOH  B ?   264 .    -9.9472     5.3803     7.5977  0.0  0.0  ?  ?  ?  ?  ?  .    264  HOH B    O     1
+ATOM    853 H   H1   . HOH  B ?   264 .    -9.2428     5.7626     7.0742  0.0  0.0  ?  ?  ?  ?  ?  .    264  HOH B   H1     1
+ATOM    854 H   H2   . HOH  B ?   264 .   -10.0427     5.9746     8.3419  0.0  0.0  ?  ?  ?  ?  ?  .    264  HOH B   H2     1
+ATOM    855 O   O    . HOH  B ?   265 .    -9.9564    16.3361    32.1156  0.0  0.0  ?  ?  ?  ?  ?  .    265  HOH B    O     1
+ATOM    856 H   H1   . HOH  B ?   265 .    -9.6168    16.3273    31.2207  0.0  0.0  ?  ?  ?  ?  ?  .    265  HOH B   H1     1
+ATOM    857 H   H2   . HOH  B ?   265 .    -9.4499    17.0175    32.5577  0.0  0.0  ?  ?  ?  ?  ?  .    265  HOH B   H2     1
+ATOM    858 O   O    . HOH  B ?   266 .   -12.7576     0.1137    32.1773  0.0  0.0  ?  ?  ?  ?  ?  .    266  HOH B    O     1
+ATOM    859 H   H1   . HOH  B ?   266 .   -13.4064     0.5482    31.6237  0.0  0.0  ?  ?  ?  ?  ?  .    266  HOH B   H1     1
+ATOM    860 H   H2   . HOH  B ?   266 .   -12.6425     0.7048    32.9214  0.0  0.0  ?  ?  ?  ?  ?  .    266  HOH B   H2     1
+ATOM    861 O   O    . HOH  B ?   267 .   -20.5092    -2.0222    26.9351  0.0  0.0  ?  ?  ?  ?  ?  .    267  HOH B    O     1
+ATOM    862 H   H1   . HOH  B ?   267 .   -20.5744    -2.9543    27.1429  0.0  0.0  ?  ?  ?  ?  ?  .    267  HOH B   H1     1
+ATOM    863 H   H2   . HOH  B ?   267 .   -20.6864    -1.5784    27.7645  0.0  0.0  ?  ?  ?  ?  ?  .    267  HOH B   H2     1
+ATOM    864 O   O    . HOH  B ?   268 .    -9.1661    -1.6299    25.3393  0.0  0.0  ?  ?  ?  ?  ?  .    268  HOH B    O     1
+ATOM    865 H   H1   . HOH  B ?   268 .    -9.8795    -2.1723    25.0030  0.0  0.0  ?  ?  ?  ?  ?  .    268  HOH B   H1     1
+ATOM    866 H   H2   . HOH  B ?   268 .    -9.4526    -1.3729    26.2157  0.0  0.0  ?  ?  ?  ?  ?  .    268  HOH B   H2     1
+ATOM    867 O   O    . HOH  B ?   269 .    -7.1113     9.1874     7.8355  0.0  0.0  ?  ?  ?  ?  ?  .    269  HOH B    O     1
+ATOM    868 H   H1   . HOH  B ?   269 .    -7.7991     9.8303     8.0082  0.0  0.0  ?  ?  ?  ?  ?  .    269  HOH B   H1     1
+ATOM    869 H   H2   . HOH  B ?   269 .    -6.7560     9.4391     6.9831  0.0  0.0  ?  ?  ?  ?  ?  .    269  HOH B   H2     1
+ATOM    870 O   O    . HOH  B ?   270 .    -9.6606    -1.8225    21.5605  0.0  0.0  ?  ?  ?  ?  ?  .    270  HOH B    O     1
+ATOM    871 H   H1   . HOH  B ?   270 .    -8.7147    -1.9291    21.6606  0.0  0.0  ?  ?  ?  ?  ?  .    270  HOH B   H1     1
+ATOM    872 H   H2   . HOH  B ?   270 .   -10.0127    -2.7081    21.6502  0.0  0.0  ?  ?  ?  ?  ?  .    270  HOH B   H2     1
+ATOM    873 O   O    . HOH  B ?   271 .   -16.7702    -3.8106    33.7988  0.0  0.0  ?  ?  ?  ?  ?  .    271  HOH B    O     1
+ATOM    874 H   H1   . HOH  B ?   271 .   -16.1300    -4.4655    34.0772  0.0  0.0  ?  ?  ?  ?  ?  .    271  HOH B   H1     1
+ATOM    875 H   H2   . HOH  B ?   271 .   -17.0432    -4.0973    32.9273  0.0  0.0  ?  ?  ?  ?  ?  .    271  HOH B   H2     1
+ATOM    876 O   O    . HOH  B ?   272 .   -19.3563     3.7774    35.3216  0.0  0.0  ?  ?  ?  ?  ?  .    272  HOH B    O     1
+ATOM    877 H   H1   . HOH  B ?   272 .   -18.7794     4.5372    35.2431  0.0  0.0  ?  ?  ?  ?  ?  .    272  HOH B   H1     1
+ATOM    878 H   H2   . HOH  B ?   272 .   -19.2579     3.4942    36.2306  0.0  0.0  ?  ?  ?  ?  ?  .    272  HOH B   H2     1
+ATOM    879 O   O    . HOH  B ?   273 .    -8.3376     1.8376    35.4030  0.0  0.0  ?  ?  ?  ?  ?  .    273  HOH B    O     1
+ATOM    880 H   H1   . HOH  B ?   273 .    -9.1022     2.3478    35.1361  0.0  0.0  ?  ?  ?  ?  ?  .    273  HOH B   H1     1
+ATOM    881 H   H2   . HOH  B ?   273 .    -7.8295     1.7282    34.5992  0.0  0.0  ?  ?  ?  ?  ?  .    273  HOH B   H2     1
+ATOM    882 O   O    . HOH  B ?   274 .     8.0596   -10.7529    24.9108  0.0  0.0  ?  ?  ?  ?  ?  .    274  HOH B    O     1
+ATOM    883 H   H1   . HOH  B ?   274 .     7.4485   -11.4775    24.7775  0.0  0.0  ?  ?  ?  ?  ?  .    274  HOH B   H1     1
+ATOM    884 H   H2   . HOH  B ?   274 .     7.8415   -10.4115    25.7780  0.0  0.0  ?  ?  ?  ?  ?  .    274  HOH B   H2     1
+ATOM    885 O   O    . HOH  B ?   275 .     6.0162     0.2783     8.9640  0.0  0.0  ?  ?  ?  ?  ?  .    275  HOH B    O     1
+ATOM    886 H   H1   . HOH  B ?   275 .     6.5777     0.8496     9.4880  0.0  0.0  ?  ?  ?  ?  ?  .    275  HOH B   H1     1
+ATOM    887 H   H2   . HOH  B ?   275 .     6.5864    -0.4450     8.7033  0.0  0.0  ?  ?  ?  ?  ?  .    275  HOH B   H2     1
+ATOM    888 O   O    . HOH  B ?   276 .    -3.4755    -7.4812     8.7173  0.0  0.0  ?  ?  ?  ?  ?  .    276  HOH B    O     1
+ATOM    889 H   H1   . HOH  B ?   276 .    -4.3769    -7.7956     8.7863  0.0  0.0  ?  ?  ?  ?  ?  .    276  HOH B   H1     1
+ATOM    890 H   H2   . HOH  B ?   276 .    -3.5473    -6.6461     8.2551  0.0  0.0  ?  ?  ?  ?  ?  .    276  HOH B   H2     1
+ATOM    891 O   O    . HOH  B ?   277 .   -19.0802    -8.8646    31.4419  0.0  0.0  ?  ?  ?  ?  ?  .    277  HOH B    O     1
+ATOM    892 H   H1   . HOH  B ?   277 .   -19.0644    -9.4624    32.1894  0.0  0.0  ?  ?  ?  ?  ?  .    277  HOH B   H1     1
+ATOM    893 H   H2   . HOH  B ?   277 .   -18.2481    -9.0178    30.9944  0.0  0.0  ?  ?  ?  ?  ?  .    277  HOH B   H2     1
+ATOM    894 O   O    . HOH  B ?   278 .   -10.6105    -4.3870    21.7829  0.0  0.0  ?  ?  ?  ?  ?  .    278  HOH B    O     1
+ATOM    895 H   H1   . HOH  B ?   278 .   -10.5936    -5.1202    22.3980  0.0  0.0  ?  ?  ?  ?  ?  .    278  HOH B   H1     1
+ATOM    896 H   H2   . HOH  B ?   278 .   -10.8320    -4.7852    20.9410  0.0  0.0  ?  ?  ?  ?  ?  .    278  HOH B   H2     1
+ATOM    897 O   O    . HOH  B ?   279 .    -5.0028    16.6315    27.6159  0.0  0.0  ?  ?  ?  ?  ?  .    279  HOH B    O     1
+ATOM    898 H   H1   . HOH  B ?   279 .    -5.4380    15.8179    27.3611  0.0  0.0  ?  ?  ?  ?  ?  .    279  HOH B   H1     1
+ATOM    899 H   H2   . HOH  B ?   279 .    -5.5473    16.9848    28.3194  0.0  0.0  ?  ?  ?  ?  ?  .    279  HOH B   H2     1
+ATOM    900 O   O    . HOH  B ?   280 .    -5.2124    -6.3204    33.5499  0.0  0.0  ?  ?  ?  ?  ?  .    280  HOH B    O     1
+ATOM    901 H   H1   . HOH  B ?   280 .    -6.0090    -5.9291    33.1913  0.0  0.0  ?  ?  ?  ?  ?  .    280  HOH B   H1     1
+ATOM    902 H   H2   . HOH  B ?   280 .    -4.7230    -6.6150    32.7818  0.0  0.0  ?  ?  ?  ?  ?  .    280  HOH B   H2     1
+ATOM    903 O   O    . HOH  B ?   281 .    -3.4914    18.7404    28.6678  0.0  0.0  ?  ?  ?  ?  ?  .    281  HOH B    O     1
+ATOM    904 H   H1   . HOH  B ?   281 .    -3.7719    18.0100    28.1163  0.0  0.0  ?  ?  ?  ?  ?  .    281  HOH B   H1     1
+ATOM    905 H   H2   . HOH  B ?   281 .    -3.5216    18.3934    29.5593  0.0  0.0  ?  ?  ?  ?  ?  .    281  HOH B   H2     1
+ATOM    906 O   O    . HOH  B ?   282 .   -10.8314    -3.6075    34.7863  0.0  0.0  ?  ?  ?  ?  ?  .    282  HOH B    O     1
+ATOM    907 H   H1   . HOH  B ?   282 .   -11.5137    -3.1116    34.3338  0.0  0.0  ?  ?  ?  ?  ?  .    282  HOH B   H1     1
+ATOM    908 H   H2   . HOH  B ?   282 .   -10.0107    -3.2610    34.4363  0.0  0.0  ?  ?  ?  ?  ?  .    282  HOH B   H2     1
+ATOM    909 O   O    . HOH  B ?   283 .   -11.9215    -4.8056    26.2573  0.0  0.0  ?  ?  ?  ?  ?  .    283  HOH B    O     1
+ATOM    910 H   H1   . HOH  B ?   283 .   -11.8249    -5.7444    26.4167  0.0  0.0  ?  ?  ?  ?  ?  .    283  HOH B   H1     1
+ATOM    911 H   H2   . HOH  B ?   283 .   -11.2477    -4.3991    26.8023  0.0  0.0  ?  ?  ?  ?  ?  .    283  HOH B   H2     1
+ATOM    912 O   O    . HOH  B ?   284 .    -3.1212    18.8700    12.2760  0.0  0.0  ?  ?  ?  ?  ?  .    284  HOH B    O     1
+ATOM    913 H   H1   . HOH  B ?   284 .    -2.8894    18.0332    12.6787  0.0  0.0  ?  ?  ?  ?  ?  .    284  HOH B   H1     1
+ATOM    914 H   H2   . HOH  B ?   284 .    -3.6363    18.6311    11.5055  0.0  0.0  ?  ?  ?  ?  ?  .    284  HOH B   H2     1
+ATOM    915 O   O    . HOH  B ?   285 .   -11.2674    15.6009    13.3560  0.0  0.0  ?  ?  ?  ?  ?  .    285  HOH B    O     1
+ATOM    916 H   H1   . HOH  B ?   285 .   -12.1255    15.2026    13.2103  0.0  0.0  ?  ?  ?  ?  ?  .    285  HOH B   H1     1
+ATOM    917 H   H2   . HOH  B ?   285 .   -11.0202    15.9572    12.5027  0.0  0.0  ?  ?  ?  ?  ?  .    285  HOH B   H2     1
+ATOM    918 O   O    . HOH  B ?   286 .    -1.8667    17.7551    35.1297  0.0  0.0  ?  ?  ?  ?  ?  .    286  HOH B    O     1
+ATOM    919 H   H1   . HOH  B ?   286 .    -2.3471    16.9280    35.0950  0.0  0.0  ?  ?  ?  ?  ?  .    286  HOH B   H1     1
+ATOM    920 H   H2   . HOH  B ?   286 .    -1.3255    17.6856    35.9162  0.0  0.0  ?  ?  ?  ?  ?  .    286  HOH B   H2     1
+ATOM    921 O   O    . HOH  B ?   287 .   -18.3793    -4.2062    17.0563  0.0  0.0  ?  ?  ?  ?  ?  .    287  HOH B    O     1
+ATOM    922 H   H1   . HOH  B ?   287 .   -18.7436    -4.8171    16.4158  0.0  0.0  ?  ?  ?  ?  ?  .    287  HOH B   H1     1
+ATOM    923 H   H2   . HOH  B ?   287 .   -18.0205    -3.4920    16.5297  0.0  0.0  ?  ?  ?  ?  ?  .    287  HOH B   H2     1
+ATOM    924 O   O    . HOH  B ?   288 .    -9.0734    11.1360    27.4775  0.0  0.0  ?  ?  ?  ?  ?  .    288  HOH B    O     1
+ATOM    925 H   H1   . HOH  B ?   288 .    -8.6341    10.2880    27.5415  0.0  0.0  ?  ?  ?  ?  ?  .    288  HOH B   H1     1
+ATOM    926 H   H2   . HOH  B ?   288 .    -9.7488    11.0067    26.8117  0.0  0.0  ?  ?  ?  ?  ?  .    288  HOH B   H2     1
+ATOM    927 O   O    . HOH  B ?   289 .    -8.7920    14.3903    13.8907  0.0  0.0  ?  ?  ?  ?  ?  .    289  HOH B    O     1
+ATOM    928 H   H1   . HOH  B ?   289 .    -8.7744    15.0346    14.5984  0.0  0.0  ?  ?  ?  ?  ?  .    289  HOH B   H1     1
+ATOM    929 H   H2   . HOH  B ?   289 .    -9.6527    14.5011    13.4867  0.0  0.0  ?  ?  ?  ?  ?  .    289  HOH B   H2     1
+ATOM    930 O   O    . HOH  B ?   290 .   -18.0329     7.7193    17.1747  0.0  0.0  ?  ?  ?  ?  ?  .    290  HOH B    O     1
+ATOM    931 H   H1   . HOH  B ?   290 .   -17.6181     7.9610    18.0028  0.0  0.0  ?  ?  ?  ?  ?  .    290  HOH B   H1     1
+ATOM    932 H   H2   . HOH  B ?   290 .   -17.3089     7.4311    16.6188  0.0  0.0  ?  ?  ?  ?  ?  .    290  HOH B   H2     1
+ATOM    933 O   O    . HOH  B ?   291 .    -2.8095     3.2329    11.8781  0.0  0.0  ?  ?  ?  ?  ?  .    291  HOH B    O     1
+ATOM    934 H   H1   . HOH  B ?   291 .    -3.5865     2.6777    11.8134  0.0  0.0  ?  ?  ?  ?  ?  .    291  HOH B   H1     1
+ATOM    935 H   H2   . HOH  B ?   291 .    -2.6837     3.5736    10.9925  0.0  0.0  ?  ?  ?  ?  ?  .    291  HOH B   H2     1
+ATOM    936 O   O    . HOH  B ?   292 .   -18.5986    -6.0438    19.1451  0.0  0.0  ?  ?  ?  ?  ?  .    292  HOH B    O     1
+ATOM    937 H   H1   . HOH  B ?   292 .   -18.5231    -5.4660    18.3857  0.0  0.0  ?  ?  ?  ?  ?  .    292  HOH B   H1     1
+ATOM    938 H   H2   . HOH  B ?   292 .   -18.2667    -5.5234    19.8766  0.0  0.0  ?  ?  ?  ?  ?  .    292  HOH B   H2     1
+ATOM    939 O   O    . HOH  B ?   293 .    -9.9099    16.3215    15.6564  0.0  0.0  ?  ?  ?  ?  ?  .    293  HOH B    O     1
+ATOM    940 H   H1   . HOH  B ?   293 .   -10.4619    16.1790    14.8875  0.0  0.0  ?  ?  ?  ?  ?  .    293  HOH B   H1     1
+ATOM    941 H   H2   . HOH  B ?   293 .   -10.4478    16.8535    16.2428  0.0  0.0  ?  ?  ?  ?  ?  .    293  HOH B   H2     1
+ATOM    942 O   O    . HOH  B ?   294 .    -7.9322     8.6203    27.8042  0.0  0.0  ?  ?  ?  ?  ?  .    294  HOH B    O     1
+ATOM    943 H   H1   . HOH  B ?   294 .    -8.5340     7.9043    27.6007  0.0  0.0  ?  ?  ?  ?  ?  .    294  HOH B   H1     1
+ATOM    944 H   H2   . HOH  B ?   294 .    -7.5253     8.3640    28.6318  0.0  0.0  ?  ?  ?  ?  ?  .    294  HOH B   H2     1
+ATOM    945 O   O    . HOH  B ?   295 .     7.3755    15.3857    18.5989  0.0  0.0  ?  ?  ?  ?  ?  .    295  HOH B    O     1
+ATOM    946 H   H1   . HOH  B ?   295 .     7.4089    15.7796    19.4707  0.0  0.0  ?  ?  ?  ?  ?  .    295  HOH B   H1     1
+ATOM    947 H   H2   . HOH  B ?   295 .     6.4419    15.3359    18.3937  0.0  0.0  ?  ?  ?  ?  ?  .    295  HOH B   H2     1
+ATOM    948 O   O    . HOH  B ?   296 .    -6.3469    -4.8148     9.1442  0.0  0.0  ?  ?  ?  ?  ?  .    296  HOH B    O     1
+ATOM    949 H   H1   . HOH  B ?   296 .    -6.9264    -5.2079     8.4916  0.0  0.0  ?  ?  ?  ?  ?  .    296  HOH B   H1     1
+ATOM    950 H   H2   . HOH  B ?   296 .    -6.4857    -5.3372     9.9342  0.0  0.0  ?  ?  ?  ?  ?  .    296  HOH B   H2     1
+ATOM    951 O   O    . HOH  B ?   297 .   -14.9173    17.5287    25.6595  0.0  0.0  ?  ?  ?  ?  ?  .    297  HOH B    O     1
+ATOM    952 H   H1   . HOH  B ?   297 .   -14.8684    17.9860    26.4990  0.0  0.0  ?  ?  ?  ?  ?  .    297  HOH B   H1     1
+ATOM    953 H   H2   . HOH  B ?   297 .   -15.2057    18.1975    25.0384  0.0  0.0  ?  ?  ?  ?  ?  .    297  HOH B   H2     1
+ATOM    954 O   O    . HOH  B ?   298 .    -9.2948     9.1575    13.4781  0.0  0.0  ?  ?  ?  ?  ?  .    298  HOH B    O     1
+ATOM    955 H   H1   . HOH  B ?   298 .    -9.9349     8.6037    13.0312  0.0  0.0  ?  ?  ?  ?  ?  .    298  HOH B   H1     1
+ATOM    956 H   H2   . HOH  B ?   298 .    -9.7736     9.9606    13.6827  0.0  0.0  ?  ?  ?  ?  ?  .    298  HOH B   H2     1
+ATOM    957 O   O    . HOH  B ?   299 .    -6.6996    -6.6584    11.3018  0.0  0.0  ?  ?  ?  ?  ?  .    299  HOH B    O     1
+ATOM    958 H   H1   . HOH  B ?   299 .    -6.3075    -6.2156    12.0544  0.0  0.0  ?  ?  ?  ?  ?  .    299  HOH B   H1     1
+ATOM    959 H   H2   . HOH  B ?   299 .    -7.1470    -7.4173    11.6762  0.0  0.0  ?  ?  ?  ?  ?  .    299  HOH B   H2     1
+ATOM    960 O   O    . HOH  B ?   300 .   -17.1338    12.8892    26.1392  0.0  0.0  ?  ?  ?  ?  ?  .    300  HOH B    O     1
+ATOM    961 H   H1   . HOH  B ?   300 .   -16.2505    12.5241    26.1919  0.0  0.0  ?  ?  ?  ?  ?  .    300  HOH B   H1     1
+ATOM    962 H   H2   . HOH  B ?   300 .   -16.9986    13.8188    25.9551  0.0  0.0  ?  ?  ?  ?  ?  .    300  HOH B   H2     1
+ATOM    963 O   O    . HOH  B ?   301 .   -20.9486     9.7566    11.2963  0.0  0.0  ?  ?  ?  ?  ?  .    301  HOH B    O     1
+ATOM    964 H   H1   . HOH  B ?   301 .   -20.0463     9.6062    11.0145  0.0  0.0  ?  ?  ?  ?  ?  .    301  HOH B   H1     1
+ATOM    965 H   H2   . HOH  B ?   301 .   -21.4370     9.8792    10.4823  0.0  0.0  ?  ?  ?  ?  ?  .    301  HOH B   H2     1
+ATOM    966 O   O    . HOH  B ?   302 .    -4.2826    13.0402    12.2710  0.0  0.0  ?  ?  ?  ?  ?  .    302  HOH B    O     1
+ATOM    967 H   H1   . HOH  B ?   302 .    -4.3365    12.5107    11.4754  0.0  0.0  ?  ?  ?  ?  ?  .    302  HOH B   H1     1
+ATOM    968 H   H2   . HOH  B ?   302 .    -5.1340    13.4736    12.3291  0.0  0.0  ?  ?  ?  ?  ?  .    302  HOH B   H2     1
+ATOM    969 O   O    . HOH  B ?   303 .    -2.9770    10.1332    29.3842  0.0  0.0  ?  ?  ?  ?  ?  .    303  HOH B    O     1
+ATOM    970 H   H1   . HOH  B ?   303 .    -3.3138    10.9826    29.6694  0.0  0.0  ?  ?  ?  ?  ?  .    303  HOH B   H1     1
+ATOM    971 H   H2   . HOH  B ?   303 .    -3.3766     9.5030    29.9837  0.0  0.0  ?  ?  ?  ?  ?  .    303  HOH B   H2     1
+ATOM    972 O   O    . HOH  B ?   304 .    -8.1849    13.4186    28.6829  0.0  0.0  ?  ?  ?  ?  ?  .    304  HOH B    O     1
+ATOM    973 H   H1   . HOH  B ?   304 .    -8.4528    12.6323    28.2073  0.0  0.0  ?  ?  ?  ?  ?  .    304  HOH B   H1     1
+ATOM    974 H   H2   . HOH  B ?   304 .    -7.5979    13.8752    28.0803  0.0  0.0  ?  ?  ?  ?  ?  .    304  HOH B   H2     1
+ATOM    975 O   O    . HOH  B ?   305 .   -15.2372    10.3552    23.2484  0.0  0.0  ?  ?  ?  ?  ?  .    305  HOH B    O     1
+ATOM    976 H   H1   . HOH  B ?   305 .   -14.5525    10.9950    23.4434  0.0  0.0  ?  ?  ?  ?  ?  .    305  HOH B   H1     1
+ATOM    977 H   H2   . HOH  B ?   305 .   -14.8853     9.5231    23.5648  0.0  0.0  ?  ?  ?  ?  ?  .    305  HOH B   H2     1
+ATOM    978 O   O    . HOH  B ?   306 .   -14.9997     9.9159    13.2806  0.0  0.0  ?  ?  ?  ?  ?  .    306  HOH B    O     1
+ATOM    979 H   H1   . HOH  B ?   306 .   -14.1998    10.2867    13.6533  0.0  0.0  ?  ?  ?  ?  ?  .    306  HOH B   H1     1
+ATOM    980 H   H2   . HOH  B ?   306 .   -15.6973    10.2152    13.8638  0.0  0.0  ?  ?  ?  ?  ?  .    306  HOH B   H2     1
+ATOM    981 O   O    . HOH  B ?   307 .    10.0534    10.6241    35.5821  0.0  0.0  ?  ?  ?  ?  ?  .    307  HOH B    O     1
+ATOM    982 H   H1   . HOH  B ?   307 .     9.6055    10.9857    36.3469  0.0  0.0  ?  ?  ?  ?  ?  .    307  HOH B   H1     1
+ATOM    983 H   H2   . HOH  B ?   307 .     9.7692     9.7107    35.5471  0.0  0.0  ?  ?  ?  ?  ?  .    307  HOH B   H2     1
+ATOM    984 O   O    . HOH  B ?   308 .    -2.6430    16.5351    13.6173  0.0  0.0  ?  ?  ?  ?  ?  .    308  HOH B    O     1
+ATOM    985 H   H1   . HOH  B ?   308 .    -3.2966    16.1262    14.1846  0.0  0.0  ?  ?  ?  ?  ?  .    308  HOH B   H1     1
+ATOM    986 H   H2   . HOH  B ?   308 .    -2.3424    15.8266    13.0482  0.0  0.0  ?  ?  ?  ?  ?  .    308  HOH B   H2     1
+ATOM    987 O   O    . HOH  B ?   309 .   -18.2341     7.2811    12.2322  0.0  0.0  ?  ?  ?  ?  ?  .    309  HOH B    O     1
+ATOM    988 H   H1   . HOH  B ?   309 .   -18.6750     7.4726    13.0600  0.0  0.0  ?  ?  ?  ?  ?  .    309  HOH B   H1     1
+ATOM    989 H   H2   . HOH  B ?   309 .   -17.3113     7.1859    12.4683  0.0  0.0  ?  ?  ?  ?  ?  .    309  HOH B   H2     1
+ATOM    990 O   O    . HOH  B ?   310 .    -6.1061    16.5359    13.4279  0.0  0.0  ?  ?  ?  ?  ?  .    310  HOH B    O     1
+ATOM    991 H   H1   . HOH  B ?   310 .    -5.5317    16.1948    14.1134  0.0  0.0  ?  ?  ?  ?  ?  .    310  HOH B   H1     1
+ATOM    992 H   H2   . HOH  B ?   310 .    -6.2730    15.7846    12.8587  0.0  0.0  ?  ?  ?  ?  ?  .    310  HOH B   H2     1
+ATOM    993 O   O    . HOH  B ?   311 .     4.7608    13.5416    20.1848  0.0  0.0  ?  ?  ?  ?  ?  .    311  HOH B    O     1
+ATOM    994 H   H1   . HOH  B ?   311 .     5.4275    12.9327    19.8668  0.0  0.0  ?  ?  ?  ?  ?  .    311  HOH B   H1     1
+ATOM    995 H   H2   . HOH  B ?   311 .     4.6268    14.1511    19.4590  0.0  0.0  ?  ?  ?  ?  ?  .    311  HOH B   H2     1
+ATOM    996 O   O    . HOH  B ?   312 .   -13.1042     8.2785    10.1528  0.0  0.0  ?  ?  ?  ?  ?  .    312  HOH B    O     1
+ATOM    997 H   H1   . HOH  B ?   312 .   -13.7820     8.6778     9.6075  0.0  0.0  ?  ?  ?  ?  ?  .    312  HOH B   H1     1
+ATOM    998 H   H2   . HOH  B ?   312 .   -13.4611     7.4230    10.3913  0.0  0.0  ?  ?  ?  ?  ?  .    312  HOH B   H2     1
+ATOM    999 O   O    . HOH  B ?   313 .   -14.4244    15.6267    36.5476  0.0  0.0  ?  ?  ?  ?  ?  .    313  HOH B    O     1
+ATOM   1000 H   H1   . HOH  B ?   313 .   -15.0035    15.2496    35.8853  0.0  0.0  ?  ?  ?  ?  ?  .    313  HOH B   H1     1
+ATOM   1001 H   H2   . HOH  B ?   313 .   -14.8956    15.5106    37.3726  0.0  0.0  ?  ?  ?  ?  ?  .    313  HOH B   H2     1
+ATOM   1002 O   O    . HOH  B ?   314 .   -14.2859    12.3661    10.3733  0.0  0.0  ?  ?  ?  ?  ?  .    314  HOH B    O     1
+ATOM   1003 H   H1   . HOH  B ?   314 .   -14.0581    12.8715     9.5929  0.0  0.0  ?  ?  ?  ?  ?  .    314  HOH B   H1     1
+ATOM   1004 H   H2   . HOH  B ?   314 .   -13.4459    12.1828    10.7941  0.0  0.0  ?  ?  ?  ?  ?  .    314  HOH B   H2     1
+ATOM   1005 O   O    . HOH  B ?   315 .   -10.4136    11.5154    23.4574  0.0  0.0  ?  ?  ?  ?  ?  .    315  HOH B    O     1
+ATOM   1006 H   H1   . HOH  B ?   315 .   -10.5286    11.0463    24.2838  0.0  0.0  ?  ?  ?  ?  ?  .    315  HOH B   H1     1
+ATOM   1007 H   H2   . HOH  B ?   315 .   -10.1844    10.8345    22.8249  0.0  0.0  ?  ?  ?  ?  ?  .    315  HOH B   H2     1
+ATOM   1008 O   O    . HOH  B ?   316 .    -4.6133    14.5089    20.2875  0.0  0.0  ?  ?  ?  ?  ?  .    316  HOH B    O     1
+ATOM   1009 H   H1   . HOH  B ?   316 .    -3.6814    14.6470    20.4567  0.0  0.0  ?  ?  ?  ?  ?  .    316  HOH B   H1     1
+ATOM   1010 H   H2   . HOH  B ?   316 .    -4.7807    14.9773    19.4696  0.0  0.0  ?  ?  ?  ?  ?  .    316  HOH B   H2     1
+ATOM   1011 O   O    . HOH  B ?   317 .    -9.9761    -6.4228    12.7605  0.0  0.0  ?  ?  ?  ?  ?  .    317  HOH B    O     1
+ATOM   1012 H   H1   . HOH  B ?   317 .   -10.2388    -5.8092    12.0744  0.0  0.0  ?  ?  ?  ?  ?  .    317  HOH B   H1     1
+ATOM   1013 H   H2   . HOH  B ?   317 .   -10.0139    -7.2823    12.3411  0.0  0.0  ?  ?  ?  ?  ?  .    317  HOH B   H2     1
+ATOM   1014 O   O    . HOH  B ?   318 .   -16.4773     8.1279    19.4980  0.0  0.0  ?  ?  ?  ?  ?  .    318  HOH B    O     1
+ATOM   1015 H   H1   . HOH  B ?   318 .   -16.3421     9.0468    19.7293  0.0  0.0  ?  ?  ?  ?  ?  .    318  HOH B   H1     1
+ATOM   1016 H   H2   . HOH  B ?   318 .   -15.6639     7.6935    19.7548  0.0  0.0  ?  ?  ?  ?  ?  .    318  HOH B   H2     1
+ATOM   1017 O   O    . HOH  B ?   319 .   -15.5445     3.3293     9.3628  0.0  0.0  ?  ?  ?  ?  ?  .    319  HOH B    O     1
+ATOM   1018 H   H1   . HOH  B ?   319 .   -15.3287     4.1394     8.9007  0.0  0.0  ?  ?  ?  ?  ?  .    319  HOH B   H1     1
+ATOM   1019 H   H2   . HOH  B ?   319 .   -15.1666     3.4425    10.2349  0.0  0.0  ?  ?  ?  ?  ?  .    319  HOH B   H2     1
+ATOM   1020 O   O    . HOH  B ?   320 .   -16.0394     6.9087    15.4838  0.0  0.0  ?  ?  ?  ?  ?  .    320  HOH B    O     1
+ATOM   1021 H   H1   . HOH  B ?   320 .   -15.8460     7.1085    14.5679  0.0  0.0  ?  ?  ?  ?  ?  .    320  HOH B   H1     1
+ATOM   1022 H   H2   . HOH  B ?   320 .   -16.2978     5.9871    15.4790  0.0  0.0  ?  ?  ?  ?  ?  .    320  HOH B   H2     1
+ATOM   1023 O   O    . HOH  B ?   321 .    -7.9520    18.5513    20.8420  0.0  0.0  ?  ?  ?  ?  ?  .    321  HOH B    O     1
+ATOM   1024 H   H1   . HOH  B ?   321 .    -7.5744    17.9328    21.4674  0.0  0.0  ?  ?  ?  ?  ?  .    321  HOH B   H1     1
+ATOM   1025 H   H2   . HOH  B ?   321 .    -8.4803    19.1425    21.3784  0.0  0.0  ?  ?  ?  ?  ?  .    321  HOH B   H2     1
+ATOM   1026 O   O    . HOH  B ?   322 .    -9.6071    17.9225     8.7792  0.0  0.0  ?  ?  ?  ?  ?  .    322  HOH B    O     1
+ATOM   1027 H   H1   . HOH  B ?   322 .    -9.7070    17.9041     7.8274  0.0  0.0  ?  ?  ?  ?  ?  .    322  HOH B   H1     1
+ATOM   1028 H   H2   . HOH  B ?   322 .   -10.1339    18.6703     9.0613  0.0  0.0  ?  ?  ?  ?  ?  .    322  HOH B   H2     1
+ATOM   1029 O   O    . HOH  B ?   323 .   -10.1087     2.3780    24.9999  0.0  0.0  ?  ?  ?  ?  ?  .    323  HOH B    O     1
+ATOM   1030 H   H1   . HOH  B ?   323 .   -10.1008     1.6275    24.4059  0.0  0.0  ?  ?  ?  ?  ?  .    323  HOH B   H1     1
+ATOM   1031 H   H2   . HOH  B ?   323 .    -9.4177     2.9524    24.6701  0.0  0.0  ?  ?  ?  ?  ?  .    323  HOH B   H2     1
+ATOM   1032 O   O    . HOH  B ?   324 .   -13.6231    14.1572    12.9127  0.0  0.0  ?  ?  ?  ?  ?  .    324  HOH B    O     1
+ATOM   1033 H   H1   . HOH  B ?   324 .   -13.1247    13.4556    12.4937  0.0  0.0  ?  ?  ?  ?  ?  .    324  HOH B   H1     1
+ATOM   1034 H   H2   . HOH  B ?   324 .   -14.3098    14.3735    12.2820  0.0  0.0  ?  ?  ?  ?  ?  .    324  HOH B   H2     1
+ATOM   1035 O   O    . HOH  B ?   325 .   -19.0137     5.6080    10.1359  0.0  0.0  ?  ?  ?  ?  ?  .    325  HOH B    O     1
+ATOM   1036 H   H1   . HOH  B ?   325 .   -18.8580     6.1390    10.9169  0.0  0.0  ?  ?  ?  ?  ?  .    325  HOH B   H1     1
+ATOM   1037 H   H2   . HOH  B ?   325 .   -18.4736     6.0141     9.4580  0.0  0.0  ?  ?  ?  ?  ?  .    325  HOH B   H2     1
+ATOM   1038 O   O    . HOH  B ?   326 .   -13.1936    14.9738    20.4461  0.0  0.0  ?  ?  ?  ?  ?  .    326  HOH B    O     1
+ATOM   1039 H   H1   . HOH  B ?   326 .   -13.3407    15.9158    20.3610  0.0  0.0  ?  ?  ?  ?  ?  .    326  HOH B   H1     1
+ATOM   1040 H   H2   . HOH  B ?   326 .   -12.2437    14.8728    20.3853  0.0  0.0  ?  ?  ?  ?  ?  .    326  HOH B   H2     1
+ATOM   1041 O   O    . HOH  B ?   327 .   -10.7800    13.3827    17.9922  0.0  0.0  ?  ?  ?  ?  ?  .    327  HOH B    O     1
+ATOM   1042 H   H1   . HOH  B ?   327 .   -10.6918    13.8416    18.8275  0.0  0.0  ?  ?  ?  ?  ?  .    327  HOH B   H1     1
+ATOM   1043 H   H2   . HOH  B ?   327 .   -11.0180    14.0667    17.3664  0.0  0.0  ?  ?  ?  ?  ?  .    327  HOH B   H2     1
+ATOM   1044 O   O    . HOH  B ?   328 .    -7.4993    -9.7318    15.3398  0.0  0.0  ?  ?  ?  ?  ?  .    328  HOH B    O     1
+ATOM   1045 H   H1   . HOH  B ?   328 .    -6.6732   -10.1294    15.0645  0.0  0.0  ?  ?  ?  ?  ?  .    328  HOH B   H1     1
+ATOM   1046 H   H2   . HOH  B ?   328 .    -7.4909    -9.7976    16.2947  0.0  0.0  ?  ?  ?  ?  ?  .    328  HOH B   H2     1
+ATOM   1047 O   O    . HOH  B ?   329 .    -9.0321    11.0931     8.3023  0.0  0.0  ?  ?  ?  ?  ?  .    329  HOH B    O     1
+ATOM   1048 H   H1   . HOH  B ?   329 .    -9.8622    10.6555     8.4911  0.0  0.0  ?  ?  ?  ?  ?  .    329  HOH B   H1     1
+ATOM   1049 H   H2   . HOH  B ?   329 .    -9.0213    11.1864     7.3497  0.0  0.0  ?  ?  ?  ?  ?  .    329  HOH B   H2     1
+ATOM   1050 O   O    . HOH  B ?   330 .   -18.1167     3.0146    10.2739  0.0  0.0  ?  ?  ?  ?  ?  .    330  HOH B    O     1
+ATOM   1051 H   H1   . HOH  B ?   330 .   -18.5122     3.8824    10.1921  0.0  0.0  ?  ?  ?  ?  ?  .    330  HOH B   H1     1
+ATOM   1052 H   H2   . HOH  B ?   330 .   -17.2827     3.0862     9.8097  0.0  0.0  ?  ?  ?  ?  ?  .    330  HOH B   H2     1
+ATOM   1053 O   O    . HOH  B ?   331 .    -4.4059    12.8128    15.0969  0.0  0.0  ?  ?  ?  ?  ?  .    331  HOH B    O     1
+ATOM   1054 H   H1   . HOH  B ?   331 .    -4.3480    12.6674    14.1525  0.0  0.0  ?  ?  ?  ?  ?  .    331  HOH B   H1     1
+ATOM   1055 H   H2   . HOH  B ?   331 .    -3.5521    12.5416    15.4342  0.0  0.0  ?  ?  ?  ?  ?  .    331  HOH B   H2     1
+ATOM   1056 O   O    . HOH  B ?   332 .   -12.5822     3.6021    24.9471  0.0  0.0  ?  ?  ?  ?  ?  .    332  HOH B    O     1
+ATOM   1057 H   H1   . HOH  B ?   332 .   -12.8917     3.8736    25.8113  0.0  0.0  ?  ?  ?  ?  ?  .    332  HOH B   H1     1
+ATOM   1058 H   H2   . HOH  B ?   332 .   -11.8009     3.0786    25.1256  0.0  0.0  ?  ?  ?  ?  ?  .    332  HOH B   H2     1
+ATOM   1059 O   O    . HOH  B ?   333 .   -15.6114    11.8140    17.0435  0.0  0.0  ?  ?  ?  ?  ?  .    333  HOH B    O     1
+ATOM   1060 H   H1   . HOH  B ?   333 .   -15.5006    12.0333    17.9686  0.0  0.0  ?  ?  ?  ?  ?  .    333  HOH B   H1     1
+ATOM   1061 H   H2   . HOH  B ?   333 .   -15.2329    12.5572    16.5737  0.0  0.0  ?  ?  ?  ?  ?  .    333  HOH B   H2     1
+ATOM   1062 O   O    . HOH  B ?   334 .    -8.3121    12.1243    17.6908  0.0  0.0  ?  ?  ?  ?  ?  .    334  HOH B    O     1
+ATOM   1063 H   H1   . HOH  B ?   334 .    -8.2443    12.0191    16.7418  0.0  0.0  ?  ?  ?  ?  ?  .    334  HOH B   H1     1
+ATOM   1064 H   H2   . HOH  B ?   334 .    -9.1659    12.5353    17.8263  0.0  0.0  ?  ?  ?  ?  ?  .    334  HOH B   H2     1
+ATOM   1065 O   O    . HOH  B ?   335 .   -15.9263    10.6388    20.5841  0.0  0.0  ?  ?  ?  ?  ?  .    335  HOH B    O     1
+ATOM   1066 H   H1   . HOH  B ?   335 .   -15.4581    11.4334    20.3279  0.0  0.0  ?  ?  ?  ?  ?  .    335  HOH B   H1     1
+ATOM   1067 H   H2   . HOH  B ?   335 .   -15.6936    10.5090    21.5035  0.0  0.0  ?  ?  ?  ?  ?  .    335  HOH B   H2     1
+ATOM   1068 O   O    . HOH  B ?   336 .     1.0192    -9.8763     8.4196  0.0  0.0  ?  ?  ?  ?  ?  .    336  HOH B    O     1
+ATOM   1069 H   H1   . HOH  B ?   336 .     1.3885    -9.9102     7.5372  0.0  0.0  ?  ?  ?  ?  ?  .    336  HOH B   H1     1
+ATOM   1070 H   H2   . HOH  B ?   336 .     0.0815    -9.7419     8.2823  0.0  0.0  ?  ?  ?  ?  ?  .    336  HOH B   H2     1
+ATOM   1071 O   O    . HOH  B ?   337 .     7.2594   -10.0854    27.4781  0.0  0.0  ?  ?  ?  ?  ?  .    337  HOH B    O     1
+ATOM   1072 H   H1   . HOH  B ?   337 .     6.9270    -9.2486    27.8027  0.0  0.0  ?  ?  ?  ?  ?  .    337  HOH B   H1     1
+ATOM   1073 H   H2   . HOH  B ?   337 .     7.9418   -10.3311    28.1028  0.0  0.0  ?  ?  ?  ?  ?  .    337  HOH B   H2     1
+ATOM   1074 O   O    . HOH  B ?   338 .    -1.0277    17.4171    15.6187  0.0  0.0  ?  ?  ?  ?  ?  .    338  HOH B    O     1
+ATOM   1075 H   H1   . HOH  B ?   338 .    -1.5949    17.8880    16.2293  0.0  0.0  ?  ?  ?  ?  ?  .    338  HOH B   H1     1
+ATOM   1076 H   H2   . HOH  B ?   338 .    -1.6003    17.1893    14.8863  0.0  0.0  ?  ?  ?  ?  ?  .    338  HOH B   H2     1
+ATOM   1077 O   O    . HOH  B ?   339 .   -18.8866   -10.5320    33.5497  0.0  0.0  ?  ?  ?  ?  ?  .    339  HOH B    O     1
+ATOM   1078 H   H1   . HOH  B ?   339 .   -18.8607   -11.4327    33.2267  0.0  0.0  ?  ?  ?  ?  ?  .    339  HOH B   H1     1
+ATOM   1079 H   H2   . HOH  B ?   339 .   -18.7080   -10.6080    34.4870  0.0  0.0  ?  ?  ?  ?  ?  .    339  HOH B   H2     1
+ATOM   1080 O   O    . HOH  B ?   340 .   -18.8334     5.3667    23.2847  0.0  0.0  ?  ?  ?  ?  ?  .    340  HOH B    O     1
+ATOM   1081 H   H1   . HOH  B ?   340 .   -19.7476     5.3145    23.5635  0.0  0.0  ?  ?  ?  ?  ?  .    340  HOH B   H1     1
+ATOM   1082 H   H2   . HOH  B ?   340 .   -18.7893     6.1624    22.7545  0.0  0.0  ?  ?  ?  ?  ?  .    340  HOH B   H2     1
+ATOM   1083 O   O    . HOH  B ?   341 .   -14.3146    13.7479    15.5113  0.0  0.0  ?  ?  ?  ?  ?  .    341  HOH B    O     1
+ATOM   1084 H   H1   . HOH  B ?   341 .   -13.9258    14.5133    15.9346  0.0  0.0  ?  ?  ?  ?  ?  .    341  HOH B   H1     1
+ATOM   1085 H   H2   . HOH  B ?   341 .   -14.0963    13.8493    14.5848  0.0  0.0  ?  ?  ?  ?  ?  .    341  HOH B   H2     1
+ATOM   1086 O   O    . HOH  B ?   342 .    -9.0098    -9.4681    22.7501  0.0  0.0  ?  ?  ?  ?  ?  .    342  HOH B    O     1
+ATOM   1087 H   H1   . HOH  B ?   342 .    -9.0386    -9.2839    23.6889  0.0  0.0  ?  ?  ?  ?  ?  .    342  HOH B   H1     1
+ATOM   1088 H   H2   . HOH  B ?   342 .    -8.7084    -8.6503    22.3542  0.0  0.0  ?  ?  ?  ?  ?  .    342  HOH B   H2     1
+ATOM   1089 O   O    . HOH  B ?   343 .    -9.2090     7.4810    31.8456  0.0  0.0  ?  ?  ?  ?  ?  .    343  HOH B    O     1
+ATOM   1090 H   H1   . HOH  B ?   343 .    -8.4293     7.5445    31.2939  0.0  0.0  ?  ?  ?  ?  ?  .    343  HOH B   H1     1
+ATOM   1091 H   H2   . HOH  B ?   343 .    -9.0622     8.1202    32.5429  0.0  0.0  ?  ?  ?  ?  ?  .    343  HOH B   H2     1
+ATOM   1092 O   O    . HOH  B ?   344 .   -16.4889     7.3712    25.7491  0.0  0.0  ?  ?  ?  ?  ?  .    344  HOH B    O     1
+ATOM   1093 H   H1   . HOH  B ?   344 .   -17.2969     7.2166    26.2385  0.0  0.0  ?  ?  ?  ?  ?  .    344  HOH B   H1     1
+ATOM   1094 H   H2   . HOH  B ?   344 .   -16.0818     8.1182    26.1877  0.0  0.0  ?  ?  ?  ?  ?  .    344  HOH B   H2     1
+ATOM   1095 O   O    . HOH  B ?   345 .     5.4218    -0.7223    21.5957  0.0  0.0  ?  ?  ?  ?  ?  .    345  HOH B    O     1
+ATOM   1096 H   H1   . HOH  B ?   345 .     5.0161    -0.1772    22.2699  0.0  0.0  ?  ?  ?  ?  ?  .    345  HOH B   H1     1
+ATOM   1097 H   H2   . HOH  B ?   345 .     4.8491    -1.4863    21.5281  0.0  0.0  ?  ?  ?  ?  ?  .    345  HOH B   H2     1
+ATOM   1098 O   O    . HOH  B ?   346 .   -16.9794    10.8637    14.8381  0.0  0.0  ?  ?  ?  ?  ?  .    346  HOH B    O     1
+ATOM   1099 H   H1   . HOH  B ?   346 .   -16.7094    11.2222    15.6835  0.0  0.0  ?  ?  ?  ?  ?  .    346  HOH B   H1     1
+ATOM   1100 H   H2   . HOH  B ?   346 .   -17.9360    10.8677    14.8702  0.0  0.0  ?  ?  ?  ?  ?  .    346  HOH B   H2     1
+ATOM   1101 O   O    . HOH  B ?   347 .    -4.7137    12.1384    26.8876  0.0  0.0  ?  ?  ?  ?  ?  .    347  HOH B    O     1
+ATOM   1102 H   H1   . HOH  B ?   347 .    -4.0334    12.1493    26.2142  0.0  0.0  ?  ?  ?  ?  ?  .    347  HOH B   H1     1
+ATOM   1103 H   H2   . HOH  B ?   347 .    -5.2153    11.3430    26.7091  0.0  0.0  ?  ?  ?  ?  ?  .    347  HOH B   H2     1
+ATOM   1104 O   O    . HOH  B ?   348 .   -13.1897    11.1595    15.1230  0.0  0.0  ?  ?  ?  ?  ?  .    348  HOH B    O     1
+ATOM   1105 H   H1   . HOH  B ?   348 .   -13.6193    11.9727    15.3883  0.0  0.0  ?  ?  ?  ?  ?  .    348  HOH B   H1     1
+ATOM   1106 H   H2   . HOH  B ?   348 .   -13.6009    10.4839    15.6621  0.0  0.0  ?  ?  ?  ?  ?  .    348  HOH B   H2     1
+ATOM   1107 O   O    . HOH  B ?   349 .    -7.6976    14.1999    35.8465  0.0  0.0  ?  ?  ?  ?  ?  .    349  HOH B    O     1
+ATOM   1108 H   H1   . HOH  B ?   349 .    -8.1948    14.2986    36.6584  0.0  0.0  ?  ?  ?  ?  ?  .    349  HOH B   H1     1
+ATOM   1109 H   H2   . HOH  B ?   349 .    -8.3626    14.1838    35.1582  0.0  0.0  ?  ?  ?  ?  ?  .    349  HOH B   H2     1
+ATOM   1110 O   O    . HOH  B ?   350 .    -7.5401    16.8480    16.9316  0.0  0.0  ?  ?  ?  ?  ?  .    350  HOH B    O     1
+ATOM   1111 H   H1   . HOH  B ?   350 .    -8.3263    16.5939    16.4484  0.0  0.0  ?  ?  ?  ?  ?  .    350  HOH B   H1     1
+ATOM   1112 H   H2   . HOH  B ?   350 .    -7.1371    17.5291    16.3930  0.0  0.0  ?  ?  ?  ?  ?  .    350  HOH B   H2     1
+ATOM   1113 O   O    . HOH  B ?   351 .    -9.4858    14.0674    22.8208  0.0  0.0  ?  ?  ?  ?  ?  .    351  HOH B    O     1
+ATOM   1114 H   H1   . HOH  B ?   351 .    -8.6320    13.9069    22.4190  0.0  0.0  ?  ?  ?  ?  ?  .    351  HOH B   H1     1
+ATOM   1115 H   H2   . HOH  B ?   351 .    -9.8028    13.1982    23.0663  0.0  0.0  ?  ?  ?  ?  ?  .    351  HOH B   H2     1
+ATOM   1116 O   O    . HOH  B ?   352 .    -9.9264     7.2839     9.5025  0.0  0.0  ?  ?  ?  ?  ?  .    352  HOH B    O     1
+ATOM   1117 H   H1   . HOH  B ?   352 .   -10.2187     8.1717     9.2962  0.0  0.0  ?  ?  ?  ?  ?  .    352  HOH B   H1     1
+ATOM   1118 H   H2   . HOH  B ?   352 .    -9.1695     7.4075    10.0752  0.0  0.0  ?  ?  ?  ?  ?  .    352  HOH B   H2     1
+ATOM   1119 O   O    . HOH  B ?   353 .    -6.8112   -10.6773     9.2580  0.0  0.0  ?  ?  ?  ?  ?  .    353  HOH B    O     1
+ATOM   1120 H   H1   . HOH  B ?   353 .    -7.0567   -11.0421     8.4077  0.0  0.0  ?  ?  ?  ?  ?  .    353  HOH B   H1     1
+ATOM   1121 H   H2   . HOH  B ?   353 .    -6.6013    -9.7616     9.0747  0.0  0.0  ?  ?  ?  ?  ?  .    353  HOH B   H2     1
+ATOM   1122 O   O    . HOH  B ?   354 .   -16.9056   -10.2730    11.6487  0.0  0.0  ?  ?  ?  ?  ?  .    354  HOH B    O     1
+ATOM   1123 H   H1   . HOH  B ?   354 .   -16.2200   -10.2667    10.9808  0.0  0.0  ?  ?  ?  ?  ?  .    354  HOH B   H1     1
+ATOM   1124 H   H2   . HOH  B ?   354 .   -16.6959    -9.5303    12.2150  0.0  0.0  ?  ?  ?  ?  ?  .    354  HOH B   H2     1
+ATOM   1125 O   O    . HOH  B ?   355 .   -10.7277    11.3846    14.0428  0.0  0.0  ?  ?  ?  ?  ?  .    355  HOH B    O     1
+ATOM   1126 H   H1   . HOH  B ?   355 .   -11.5651    11.2625    14.4901  0.0  0.0  ?  ?  ?  ?  ?  .    355  HOH B   H1     1
+ATOM   1127 H   H2   . HOH  B ?   355 .   -10.1322    11.6896    14.7274  0.0  0.0  ?  ?  ?  ?  ?  .    355  HOH B   H2     1
+ATOM   1128 O   O    . HOH  B ?   356 .     8.9495    13.3677    17.6226  0.0  0.0  ?  ?  ?  ?  ?  .    356  HOH B    O     1
+ATOM   1129 H   H1   . HOH  B ?   356 .     8.5855    12.5788    18.0242  0.0  0.0  ?  ?  ?  ?  ?  .    356  HOH B   H1     1
+ATOM   1130 H   H2   . HOH  B ?   356 .     8.3816    14.0757    17.9267  0.0  0.0  ?  ?  ?  ?  ?  .    356  HOH B   H2     1
+ATOM   1131 O   O    . HOH  B ?   357 .   -10.3964     4.1240    28.4889  0.0  0.0  ?  ?  ?  ?  ?  .    357  HOH B    O     1
+ATOM   1132 H   H1   . HOH  B ?   357 .   -11.1683     4.3638    29.0016  0.0  0.0  ?  ?  ?  ?  ?  .    357  HOH B   H1     1
+ATOM   1133 H   H2   . HOH  B ?   357 .   -10.6008     3.2570    28.1386  0.0  0.0  ?  ?  ?  ?  ?  .    357  HOH B   H2     1
+ATOM   1134 O   O    . HOH  B ?   358 .   -12.4344     9.4916    20.9191  0.0  0.0  ?  ?  ?  ?  ?  .    358  HOH B    O     1
+ATOM   1135 H   H1   . HOH  B ?   358 .   -11.5297     9.5076    21.2312  0.0  0.0  ?  ?  ?  ?  ?  .    358  HOH B   H1     1
+ATOM   1136 H   H2   . HOH  B ?   358 .   -12.4514    10.1229    20.1998  0.0  0.0  ?  ?  ?  ?  ?  .    358  HOH B   H2     1
+ATOM   1137 O   O    . HOH  B ?   359 .     4.8548    15.0671    15.3777  0.0  0.0  ?  ?  ?  ?  ?  .    359  HOH B    O     1
+ATOM   1138 H   H1   . HOH  B ?   359 .     4.0444    14.6562    15.0767  0.0  0.0  ?  ?  ?  ?  ?  .    359  HOH B   H1     1
+ATOM   1139 H   H2   . HOH  B ?   359 .     5.4577    14.9777    14.6397  0.0  0.0  ?  ?  ?  ?  ?  .    359  HOH B   H2     1
+ATOM   1140 O   O    . HOH  B ?   360 .     3.9904     9.1953    25.0831  0.0  0.0  ?  ?  ?  ?  ?  .    360  HOH B    O     1
+ATOM   1141 H   H1   . HOH  B ?   360 .     4.8799     9.0004    24.7880  0.0  0.0  ?  ?  ?  ?  ?  .    360  HOH B   H1     1
+ATOM   1142 H   H2   . HOH  B ?   360 .     3.9600     8.8719    25.9835  0.0  0.0  ?  ?  ?  ?  ?  .    360  HOH B   H2     1
+ATOM   1143 O   O    . HOH  B ?   361 .   -12.0295     8.1210    31.7347  0.0  0.0  ?  ?  ?  ?  ?  .    361  HOH B    O     1
+ATOM   1144 H   H1   . HOH  B ?   361 .   -12.3241     7.3678    32.2467  0.0  0.0  ?  ?  ?  ?  ?  .    361  HOH B   H1     1
+ATOM   1145 H   H2   . HOH  B ?   361 .   -11.0880     7.9853    31.6280  0.0  0.0  ?  ?  ?  ?  ?  .    361  HOH B   H2     1
+ATOM   1146 O   O    . HOH  B ?   362 .    -7.5306    -9.9927    18.0845  0.0  0.0  ?  ?  ?  ?  ?  .    362  HOH B    O     1
+ATOM   1147 H   H1   . HOH  B ?   362 .    -7.1018   -10.8078    18.3451  0.0  0.0  ?  ?  ?  ?  ?  .    362  HOH B   H1     1
+ATOM   1148 H   H2   . HOH  B ?   362 .    -8.3152    -9.9488    18.6312  0.0  0.0  ?  ?  ?  ?  ?  .    362  HOH B   H2     1
+ATOM   1149 O   O    . HOH  B ?   363 .     9.2967    16.6172    17.1258  0.0  0.0  ?  ?  ?  ?  ?  .    363  HOH B    O     1
+ATOM   1150 H   H1   . HOH  B ?   363 .     8.5352    16.2242    17.5522  0.0  0.0  ?  ?  ?  ?  ?  .    363  HOH B   H1     1
+ATOM   1151 H   H2   . HOH  B ?   363 .    10.0482    16.1802    17.5264  0.0  0.0  ?  ?  ?  ?  ?  .    363  HOH B   H2     1
+ATOM   1152 O   O    . HOH  B ?   364 .    -6.7576    14.2197    12.0740  0.0  0.0  ?  ?  ?  ?  ?  .    364  HOH B    O     1
+ATOM   1153 H   H1   . HOH  B ?   364 .    -7.4876    14.2110    12.6931  0.0  0.0  ?  ?  ?  ?  ?  .    364  HOH B   H1     1
+ATOM   1154 H   H2   . HOH  B ?   364 .    -7.0885    13.7536    11.3063  0.0  0.0  ?  ?  ?  ?  ?  .    364  HOH B   H2     1
+ATOM   1155 O   O    . HOH  B ?   365 .   -12.0933    11.8607    31.7638  0.0  0.0  ?  ?  ?  ?  ?  .    365  HOH B    O     1
+ATOM   1156 H   H1   . HOH  B ?   365 .   -11.5176    11.5358    31.0716  0.0  0.0  ?  ?  ?  ?  ?  .    365  HOH B   H1     1
+ATOM   1157 H   H2   . HOH  B ?   365 .   -12.2939    12.7606    31.5064  0.0  0.0  ?  ?  ?  ?  ?  .    365  HOH B   H2     1
+ATOM   1158 O   O    . HOH  B ?   366 .     8.0580    16.8994    26.5784  0.0  0.0  ?  ?  ?  ?  ?  .    366  HOH B    O     1
+ATOM   1159 H   H1   . HOH  B ?   366 .     8.6205    16.6908    27.3243  0.0  0.0  ?  ?  ?  ?  ?  .    366  HOH B   H1     1
+ATOM   1160 H   H2   . HOH  B ?   366 .     7.1715    16.9014    26.9394  0.0  0.0  ?  ?  ?  ?  ?  .    366  HOH B   H2     1
+ATOM   1161 O   O    . HOH  B ?   367 .   -12.7213    -9.6621    27.0185  0.0  0.0  ?  ?  ?  ?  ?  .    367  HOH B    O     1
+ATOM   1162 H   H1   . HOH  B ?   367 .   -12.2578   -10.4673    26.7882  0.0  0.0  ?  ?  ?  ?  ?  .    367  HOH B   H1     1
+ATOM   1163 H   H2   . HOH  B ?   367 .   -13.3337    -9.9258    27.7053  0.0  0.0  ?  ?  ?  ?  ?  .    367  HOH B   H2     1
+ATOM   1164 O   O    . HOH  B ?   368 .    -3.9946     0.7717     8.7190  0.0  0.0  ?  ?  ?  ?  ?  .    368  HOH B    O     1
+ATOM   1165 H   H1   . HOH  B ?   368 .    -4.6824     1.4145     8.8924  0.0  0.0  ?  ?  ?  ?  ?  .    368  HOH B   H1     1
+ATOM   1166 H   H2   . HOH  B ?   368 .    -4.1418     0.0822     9.3664  0.0  0.0  ?  ?  ?  ?  ?  .    368  HOH B   H2     1
+ATOM   1167 O   O    . HOH  B ?   369 .    -8.4381     4.1333    30.3799  0.0  0.0  ?  ?  ?  ?  ?  .    369  HOH B    O     1
+ATOM   1168 H   H1   . HOH  B ?   369 .    -7.6942     4.5829    29.9792  0.0  0.0  ?  ?  ?  ?  ?  .    369  HOH B   H1     1
+ATOM   1169 H   H2   . HOH  B ?   369 .    -9.1203     4.1529    29.7087  0.0  0.0  ?  ?  ?  ?  ?  .    369  HOH B   H2     1
+ATOM   1170 O   O    . HOH  B ?   370 .    -5.1525     1.7981    11.7017  0.0  0.0  ?  ?  ?  ?  ?  .    370  HOH B    O     1
+ATOM   1171 H   H1   . HOH  B ?   370 .    -5.7726     1.7873    12.4308  0.0  0.0  ?  ?  ?  ?  ?  .    370  HOH B   H1     1
+ATOM   1172 H   H2   . HOH  B ?   370 .    -5.6830     2.0285    10.9389  0.0  0.0  ?  ?  ?  ?  ?  .    370  HOH B   H2     1
+ATOM   1173 O   O    . HOH  B ?   371 .    -9.3083     8.1460    17.4276  0.0  0.0  ?  ?  ?  ?  ?  .    371  HOH B    O     1
+ATOM   1174 H   H1   . HOH  B ?   371 .   -10.1924     8.4726    17.2604  0.0  0.0  ?  ?  ?  ?  ?  .    371  HOH B   H1     1
+ATOM   1175 H   H2   . HOH  B ?   371 .    -9.4340     7.4075    18.0235  0.0  0.0  ?  ?  ?  ?  ?  .    371  HOH B   H2     1
+ATOM   1176 O   O    . HOH  B ?   372 .    -0.1623     3.6402    12.4544  0.0  0.0  ?  ?  ?  ?  ?  .    372  HOH B    O     1
+ATOM   1177 H   H1   . HOH  B ?   372 .    -0.1853     4.4627    12.9435  0.0  0.0  ?  ?  ?  ?  ?  .    372  HOH B   H1     1
+ATOM   1178 H   H2   . HOH  B ?   372 .    -1.0716     3.4889    12.1963  0.0  0.0  ?  ?  ?  ?  ?  .    372  HOH B   H2     1
+ATOM   1179 O   O    . HOH  B ?   373 .   -13.4040    17.6698    20.3716  0.0  0.0  ?  ?  ?  ?  ?  .    373  HOH B    O     1
+ATOM   1180 H   H1   . HOH  B ?   373 .   -12.5891    18.0756    20.0758  0.0  0.0  ?  ?  ?  ?  ?  .    373  HOH B   H1     1
+ATOM   1181 H   H2   . HOH  B ?   373 .   -13.8428    18.3537    20.8776  0.0  0.0  ?  ?  ?  ?  ?  .    373  HOH B   H2     1
+ATOM   1182 O   O    . HOH  B ?   374 .   -10.3822    11.5775    33.8629  0.0  0.0  ?  ?  ?  ?  ?  .    374  HOH B    O     1
+ATOM   1183 H   H1   . HOH  B ?   374 .   -10.9884    11.6797    33.1292  0.0  0.0  ?  ?  ?  ?  ?  .    374  HOH B   H1     1
+ATOM   1184 H   H2   . HOH  B ?   374 .   -10.0449    12.4594    34.0201  0.0  0.0  ?  ?  ?  ?  ?  .    374  HOH B   H2     1
+ATOM   1185 O   O    . HOH  B ?   375 .     6.9007   -11.2999    19.6312  0.0  0.0  ?  ?  ?  ?  ?  .    375  HOH B    O     1
+ATOM   1186 H   H1   . HOH  B ?   375 .     7.1743   -12.1370    20.0062  0.0  0.0  ?  ?  ?  ?  ?  .    375  HOH B   H1     1
+ATOM   1187 H   H2   . HOH  B ?   375 .     7.6010   -10.6912    19.8665  0.0  0.0  ?  ?  ?  ?  ?  .    375  HOH B   H2     1
+ATOM   1188 O   O    . HOH  B ?   376 .    -7.7048     7.7455    15.1991  0.0  0.0  ?  ?  ?  ?  ?  .    376  HOH B    O     1
+ATOM   1189 H   H1   . HOH  B ?   376 .    -8.1488     7.8487    16.0408  0.0  0.0  ?  ?  ?  ?  ?  .    376  HOH B   H1     1
+ATOM   1190 H   H2   . HOH  B ?   376 .    -8.1848     8.3200    14.6026  0.0  0.0  ?  ?  ?  ?  ?  .    376  HOH B   H2     1
+ATOM   1191 O   O    . HOH  B ?   377 .     4.5845     8.0453    17.9030  0.0  0.0  ?  ?  ?  ?  ?  .    377  HOH B    O     1
+ATOM   1192 H   H1   . HOH  B ?   377 .     4.7146     7.2863    18.4717  0.0  0.0  ?  ?  ?  ?  ?  .    377  HOH B   H1     1
+ATOM   1193 H   H2   . HOH  B ?   377 .     4.2726     7.6756    17.0770  0.0  0.0  ?  ?  ?  ?  ?  .    377  HOH B   H2     1
+ATOM   1194 O   O    . HOH  B ?   378 .   -18.5757    17.6350    22.4950  0.0  0.0  ?  ?  ?  ?  ?  .    378  HOH B    O     1
+ATOM   1195 H   H1   . HOH  B ?   378 .   -18.4507    18.5637    22.6900  0.0  0.0  ?  ?  ?  ?  ?  .    378  HOH B   H1     1
+ATOM   1196 H   H2   . HOH  B ?   378 .   -17.8516    17.4131    21.9096  0.0  0.0  ?  ?  ?  ?  ?  .    378  HOH B   H2     1
+ATOM   1197 O   O    . HOH  B ?   379 .   -13.4519     8.8489    25.0254  0.0  0.0  ?  ?  ?  ?  ?  .    379  HOH B    O     1
+ATOM   1198 H   H1   . HOH  B ?   379 .   -12.9703     8.0294    25.1386  0.0  0.0  ?  ?  ?  ?  ?  .    379  HOH B   H1     1
+ATOM   1199 H   H2   . HOH  B ?   379 .   -14.0333     8.8925    25.7845  0.0  0.0  ?  ?  ?  ?  ?  .    379  HOH B   H2     1
+ATOM   1200 O   O    . HOH  B ?   380 .     4.9209     2.7192     8.1169  0.0  0.0  ?  ?  ?  ?  ?  .    380  HOH B    O     1
+ATOM   1201 H   H1   . HOH  B ?   380 .     5.1743     1.8183     8.3177  0.0  0.0  ?  ?  ?  ?  ?  .    380  HOH B   H1     1
+ATOM   1202 H   H2   . HOH  B ?   380 .     4.0470     2.6430     7.7338  0.0  0.0  ?  ?  ?  ?  ?  .    380  HOH B   H2     1
+ATOM   1203 O   O    . HOH  B ?   381 .    -1.8511    15.9161     9.5611  0.0  0.0  ?  ?  ?  ?  ?  .    381  HOH B    O     1
+ATOM   1204 H   H1   . HOH  B ?   381 .    -1.7602    15.5163    10.4260  0.0  0.0  ?  ?  ?  ?  ?  .    381  HOH B   H1     1
+ATOM   1205 H   H2   . HOH  B ?   381 .    -2.7906    15.8862     9.3804  0.0  0.0  ?  ?  ?  ?  ?  .    381  HOH B   H2     1
+ATOM   1206 O   O    . HOH  B ?   382 .   -12.5628    -5.8496     8.9186  0.0  0.0  ?  ?  ?  ?  ?  .    382  HOH B    O     1
+ATOM   1207 H   H1   . HOH  B ?   382 .   -12.0032    -5.5365     9.6292  0.0  0.0  ?  ?  ?  ?  ?  .    382  HOH B   H1     1
+ATOM   1208 H   H2   . HOH  B ?   382 .   -13.1591    -6.4698     9.3382  0.0  0.0  ?  ?  ?  ?  ?  .    382  HOH B   H2     1
+ATOM   1209 O   O    . HOH  B ?   383 .    -9.7955    16.4756    11.1147  0.0  0.0  ?  ?  ?  ?  ?  .    383  HOH B    O     1
+ATOM   1210 H   H1   . HOH  B ?   383 .    -9.2390    17.0537    11.6366  0.0  0.0  ?  ?  ?  ?  ?  .    383  HOH B   H1     1
+ATOM   1211 H   H2   . HOH  B ?   383 .    -9.8092    16.8762    10.2455  0.0  0.0  ?  ?  ?  ?  ?  .    383  HOH B   H2     1
+ATOM   1212 O   O    . HOH  B ?   384 .   -14.4915    12.0235    26.3829  0.0  0.0  ?  ?  ?  ?  ?  .    384  HOH B    O     1
+ATOM   1213 H   H1   . HOH  B ?   384 .   -14.0767    11.9006    25.5290  0.0  0.0  ?  ?  ?  ?  ?  .    384  HOH B   H1     1
+ATOM   1214 H   H2   . HOH  B ?   384 .   -13.9217    12.6423    26.8397  0.0  0.0  ?  ?  ?  ?  ?  .    384  HOH B   H2     1
+ATOM   1215 O   O    . HOH  B ?   385 .    -9.1056    16.7759    19.1704  0.0  0.0  ?  ?  ?  ?  ?  .    385  HOH B    O     1
+ATOM   1216 H   H1   . HOH  B ?   385 .    -8.4843    16.7552    18.4425  0.0  0.0  ?  ?  ?  ?  ?  .    385  HOH B   H1     1
+ATOM   1217 H   H2   . HOH  B ?   385 .    -8.7600    17.4445    19.7619  0.0  0.0  ?  ?  ?  ?  ?  .    385  HOH B   H2     1
+ATOM   1218 O   O    . HOH  B ?   386 .    -3.7633    11.0642    32.9145  0.0  0.0  ?  ?  ?  ?  ?  .    386  HOH B    O     1
+ATOM   1219 H   H1   . HOH  B ?   386 .    -3.9994    11.9886    32.8360  0.0  0.0  ?  ?  ?  ?  ?  .    386  HOH B   H1     1
+ATOM   1220 H   H2   . HOH  B ?   386 .    -2.8148    11.0471    32.7874  0.0  0.0  ?  ?  ?  ?  ?  .    386  HOH B   H2     1
+ATOM   1221 O   O    . HOH  B ?   387 .   -18.8998    17.2348    14.0810  0.0  0.0  ?  ?  ?  ?  ?  .    387  HOH B    O     1
+ATOM   1222 H   H1   . HOH  B ?   387 .   -17.9571    17.2223    13.9156  0.0  0.0  ?  ?  ?  ?  ?  .    387  HOH B   H1     1
+ATOM   1223 H   H2   . HOH  B ?   387 .   -19.2803    16.7691    13.3363  0.0  0.0  ?  ?  ?  ?  ?  .    387  HOH B   H2     1
+ATOM   1224 O   O    . HOH  B ?   388 .     6.6844    11.8387    18.9110  0.0  0.0  ?  ?  ?  ?  ?  .    388  HOH B    O     1
+ATOM   1225 H   H1   . HOH  B ?   388 .     6.2257    12.0533    18.0987  0.0  0.0  ?  ?  ?  ?  ?  .    388  HOH B   H1     1
+ATOM   1226 H   H2   . HOH  B ?   388 .     6.7201    10.8822    18.9209  0.0  0.0  ?  ?  ?  ?  ?  .    388  HOH B   H2     1
+ATOM   1227 O   O    . HOH  B ?   389 .    -1.9451    14.9734    20.8625  0.0  0.0  ?  ?  ?  ?  ?  .    389  HOH B    O     1
+ATOM   1228 H   H1   . HOH  B ?   389 .    -1.3954    15.0383    21.6434  0.0  0.0  ?  ?  ?  ?  ?  .    389  HOH B   H1     1
+ATOM   1229 H   H2   . HOH  B ?   389 .    -1.4246    14.4601    20.2445  0.0  0.0  ?  ?  ?  ?  ?  .    389  HOH B   H2     1
+ATOM   1230 O   O    . HOH  B ?   390 .   -17.1430    14.4334    15.5071  0.0  0.0  ?  ?  ?  ?  ?  .    390  HOH B    O     1
+ATOM   1231 H   H1   . HOH  B ?   390 .   -16.9151    15.2828    15.8850  0.0  0.0  ?  ?  ?  ?  ?  .    390  HOH B   H1     1
+ATOM   1232 H   H2   . HOH  B ?   390 .   -16.3025    14.0464    15.2621  0.0  0.0  ?  ?  ?  ?  ?  .    390  HOH B   H2     1
+ATOM   1233 O   O    . HOH  B ?   391 .   -18.0309    15.4645     7.3479  0.0  0.0  ?  ?  ?  ?  ?  .    391  HOH B    O     1
+ATOM   1234 H   H1   . HOH  B ?   391 .   -17.5054    16.0345     6.7865  0.0  0.0  ?  ?  ?  ?  ?  .    391  HOH B   H1     1
+ATOM   1235 H   H2   . HOH  B ?   391 .   -18.6855    15.0866     6.7606  0.0  0.0  ?  ?  ?  ?  ?  .    391  HOH B   H2     1
+ATOM   1236 O   O    . HOH  B ?   392 .     9.4771    16.1256    22.4233  0.0  0.0  ?  ?  ?  ?  ?  .    392  HOH B    O     1
+ATOM   1237 H   H1   . HOH  B ?   392 .     9.9633    15.5285    21.8547  0.0  0.0  ?  ?  ?  ?  ?  .    392  HOH B   H1     1
+ATOM   1238 H   H2   . HOH  B ?   392 .    10.0633    16.8727    22.5439  0.0  0.0  ?  ?  ?  ?  ?  .    392  HOH B   H2     1
+ATOM   1239 O   O    . HOH  B ?   393 .     1.3605     4.0666    16.1164  0.0  0.0  ?  ?  ?  ?  ?  .    393  HOH B    O     1
+ATOM   1240 H   H1   . HOH  B ?   393 .     1.0072     4.9241    15.8798  0.0  0.0  ?  ?  ?  ?  ?  .    393  HOH B   H1     1
+ATOM   1241 H   H2   . HOH  B ?   393 .     2.2937     4.1267    15.9118  0.0  0.0  ?  ?  ?  ?  ?  .    393  HOH B   H2     1
+ATOM   1242 O   O    . HOH  B ?   394 .   -18.1699     7.5507    21.6469  0.0  0.0  ?  ?  ?  ?  ?  .    394  HOH B    O     1
+ATOM   1243 H   H1   . HOH  B ?   394 .   -18.8764     8.1923    21.5737  0.0  0.0  ?  ?  ?  ?  ?  .    394  HOH B   H1     1
+ATOM   1244 H   H2   . HOH  B ?   394 .   -17.6750     7.6448    20.8330  0.0  0.0  ?  ?  ?  ?  ?  .    394  HOH B   H2     1
+ATOM   1245 O   O    . HOH  B ?   395 .   -16.7377    15.4858    25.4533  0.0  0.0  ?  ?  ?  ?  ?  .    395  HOH B    O     1
+ATOM   1246 H   H1   . HOH  B ?   395 .   -16.6634    15.3203    24.5135  0.0  0.0  ?  ?  ?  ?  ?  .    395  HOH B   H1     1
+ATOM   1247 H   H2   . HOH  B ?   395 .   -16.1048    16.1831    25.6249  0.0  0.0  ?  ?  ?  ?  ?  .    395  HOH B   H2     1
+ATOM   1248 O   O    . HOH  B ?   396 .    -6.9983    10.4814    12.8240  0.0  0.0  ?  ?  ?  ?  ?  .    396  HOH B    O     1
+ATOM   1249 H   H1   . HOH  B ?   396 .    -6.7059    10.3330    11.9247  0.0  0.0  ?  ?  ?  ?  ?  .    396  HOH B   H1     1
+ATOM   1250 H   H2   . HOH  B ?   396 .    -7.8092     9.9785    12.8988  0.0  0.0  ?  ?  ?  ?  ?  .    396  HOH B   H2     1
+ATOM   1251 O   O    . HOH  B ?   397 .   -16.6925    -4.8074     9.0233  0.0  0.0  ?  ?  ?  ?  ?  .    397  HOH B    O     1
+ATOM   1252 H   H1   . HOH  B ?   397 .   -15.9252    -4.5747     8.5006  0.0  0.0  ?  ?  ?  ?  ?  .    397  HOH B   H1     1
+ATOM   1253 H   H2   . HOH  B ?   397 .   -16.3673    -4.8470     9.9226  0.0  0.0  ?  ?  ?  ?  ?  .    397  HOH B   H2     1
+ATOM   1254 O   O    . HOH  B ?   398 .    -3.1532    11.5104     7.6061  0.0  0.0  ?  ?  ?  ?  ?  .    398  HOH B    O     1
+ATOM   1255 H   H1   . HOH  B ?   398 .    -2.2911    11.7924     7.3002  0.0  0.0  ?  ?  ?  ?  ?  .    398  HOH B   H1     1
+ATOM   1256 H   H2   . HOH  B ?   398 .    -3.7363    11.6746     6.8649  0.0  0.0  ?  ?  ?  ?  ?  .    398  HOH B   H2     1
+ATOM   1257 O   O    . HOH  B ?   399 .   -12.4947    10.6866    35.5050  0.0  0.0  ?  ?  ?  ?  ?  .    399  HOH B    O     1
+ATOM   1258 H   H1   . HOH  B ?   399 .   -12.9384    10.3052    34.7474  0.0  0.0  ?  ?  ?  ?  ?  .    399  HOH B   H1     1
+ATOM   1259 H   H2   . HOH  B ?   399 .   -11.6868    11.0564    35.1489  0.0  0.0  ?  ?  ?  ?  ?  .    399  HOH B   H2     1
+ATOM   1260 O   O    . HOH  B ?   400 .    -2.6677     1.1380    14.8803  0.0  0.0  ?  ?  ?  ?  ?  .    400  HOH B    O     1
+ATOM   1261 H   H1   . HOH  B ?   400 .    -3.1812     0.3526    14.6912  0.0  0.0  ?  ?  ?  ?  ?  .    400  HOH B   H1     1
+ATOM   1262 H   H2   . HOH  B ?   400 .    -3.3107     1.8468    14.8973  0.0  0.0  ?  ?  ?  ?  ?  .    400  HOH B   H2     1
+ATOM   1263 O   O    . HOH  B ?   401 .   -19.4208    -8.3831    13.2834  0.0  0.0  ?  ?  ?  ?  ?  .    401  HOH B    O     1
+ATOM   1264 H   H1   . HOH  B ?   401 .   -19.6004    -9.2139    12.8433  0.0  0.0  ?  ?  ?  ?  ?  .    401  HOH B   H1     1
+ATOM   1265 H   H2   . HOH  B ?   401 .   -19.8614    -8.4596    14.1297  0.0  0.0  ?  ?  ?  ?  ?  .    401  HOH B   H2     1
+ATOM   1266 O   O    . HOH  B ?   402 .    -5.3377    10.1789    34.9784  0.0  0.0  ?  ?  ?  ?  ?  .    402  HOH B    O     1
+ATOM   1267 H   H1   . HOH  B ?   402 .    -5.3657    11.0715    35.3230  0.0  0.0  ?  ?  ?  ?  ?  .    402  HOH B   H1     1
+ATOM   1268 H   H2   . HOH  B ?   402 .    -4.8026    10.2437    34.1873  0.0  0.0  ?  ?  ?  ?  ?  .    402  HOH B   H2     1
+ATOM   1269 O   O    . HOH  B ?   403 .     0.3483   -10.1821    32.6755  0.0  0.0  ?  ?  ?  ?  ?  .    403  HOH B    O     1
+ATOM   1270 H   H1   . HOH  B ?   403 .    -0.3915   -10.7163    32.9645  0.0  0.0  ?  ?  ?  ?  ?  .    403  HOH B   H1     1
+ATOM   1271 H   H2   . HOH  B ?   403 .     0.3622    -9.4426    33.2831  0.0  0.0  ?  ?  ?  ?  ?  .    403  HOH B   H2     1
+ATOM   1272 O   O    . HOH  B ?   404 .     7.2518    11.0528    28.7730  0.0  0.0  ?  ?  ?  ?  ?  .    404  HOH B    O     1
+ATOM   1273 H   H1   . HOH  B ?   404 .     6.9251    11.9110    29.0432  0.0  0.0  ?  ?  ?  ?  ?  .    404  HOH B   H1     1
+ATOM   1274 H   H2   . HOH  B ?   404 .     7.5685    11.1869    27.8797  0.0  0.0  ?  ?  ?  ?  ?  .    404  HOH B   H2     1
+ATOM   1275 O   O    . HOH  B ?   405 .   -10.9403    -6.6507    33.5604  0.0  0.0  ?  ?  ?  ?  ?  .    405  HOH B    O     1
+ATOM   1276 H   H1   . HOH  B ?   405 .   -11.1719    -7.0991    34.3737  0.0  0.0  ?  ?  ?  ?  ?  .    405  HOH B   H1     1
+ATOM   1277 H   H2   . HOH  B ?   405 .   -11.5806    -5.9431    33.4857  0.0  0.0  ?  ?  ?  ?  ?  .    405  HOH B   H2     1
+ATOM   1278 O   O    . HOH  B ?   406 .   -15.5560   -10.2190    34.8163  0.0  0.0  ?  ?  ?  ?  ?  .    406  HOH B    O     1
+ATOM   1279 H   H1   . HOH  B ?   406 .   -15.7608    -9.3615    34.4435  0.0  0.0  ?  ?  ?  ?  ?  .    406  HOH B   H1     1
+ATOM   1280 H   H2   . HOH  B ?   406 .   -15.7555   -10.8393    34.1152  0.0  0.0  ?  ?  ?  ?  ?  .    406  HOH B   H2     1
+ATOM   1281 O   O    . HOH  B ?   407 .    -7.6891    10.3462    31.3439  0.0  0.0  ?  ?  ?  ?  ?  .    407  HOH B    O     1
+ATOM   1282 H   H1   . HOH  B ?   407 .    -7.9098    10.1123    32.2454  0.0  0.0  ?  ?  ?  ?  ?  .    407  HOH B   H1     1
+ATOM   1283 H   H2   . HOH  B ?   407 .    -7.2456     9.5722    30.9968  0.0  0.0  ?  ?  ?  ?  ?  .    407  HOH B   H2     1
+ATOM   1284 O   O    . HOH  B ?   408 .   -15.6204    14.4612     8.5200  0.0  0.0  ?  ?  ?  ?  ?  .    408  HOH B    O     1
+ATOM   1285 H   H1   . HOH  B ?   408 .   -15.6510    14.6923     9.4484  0.0  0.0  ?  ?  ?  ?  ?  .    408  HOH B   H1     1
+ATOM   1286 H   H2   . HOH  B ?   408 .   -16.4798    14.7126     8.1816  0.0  0.0  ?  ?  ?  ?  ?  .    408  HOH B   H2     1
+ATOM   1287 O   O    . HOH  B ?   409 .   -10.4940    14.7641    20.3154  0.0  0.0  ?  ?  ?  ?  ?  .    409  HOH B    O     1
+ATOM   1288 H   H1   . HOH  B ?   409 .   -10.1791    14.6074    21.2056  0.0  0.0  ?  ?  ?  ?  ?  .    409  HOH B   H1     1
+ATOM   1289 H   H2   . HOH  B ?   409 .    -9.9679    15.4991    20.0006  0.0  0.0  ?  ?  ?  ?  ?  .    409  HOH B   H2     1
+ATOM   1290 O   O    . HOH  B ?   410 .     2.2446    18.1718    23.5941  0.0  0.0  ?  ?  ?  ?  ?  .    410  HOH B    O     1
+ATOM   1291 H   H1   . HOH  B ?   410 .     2.3216    17.2265    23.4648  0.0  0.0  ?  ?  ?  ?  ?  .    410  HOH B   H1     1
+ATOM   1292 H   H2   . HOH  B ?   410 .     2.1258    18.5257    22.7127  0.0  0.0  ?  ?  ?  ?  ?  .    410  HOH B   H2     1
+ATOM   1293 O   O    . HOH  B ?   411 .    -4.0356    12.7642    29.5398  0.0  0.0  ?  ?  ?  ?  ?  .    411  HOH B    O     1
+ATOM   1294 H   H1   . HOH  B ?   411 .    -4.2297    12.6158    28.6143  0.0  0.0  ?  ?  ?  ?  ?  .    411  HOH B   H1     1
+ATOM   1295 H   H2   . HOH  B ?   411 .    -4.8922    12.7691    29.9669  0.0  0.0  ?  ?  ?  ?  ?  .    411  HOH B   H2     1
+ATOM   1296 O   O    . HOH  B ?   412 .   -13.7049     4.9890    27.0497  0.0  0.0  ?  ?  ?  ?  ?  .    412  HOH B    O     1
+ATOM   1297 H   H1   . HOH  B ?   412 .   -14.5363     4.5509    27.2313  0.0  0.0  ?  ?  ?  ?  ?  .    412  HOH B   H1     1
+ATOM   1298 H   H2   . HOH  B ?   412 .   -13.6759     5.7161    27.6716  0.0  0.0  ?  ?  ?  ?  ?  .    412  HOH B   H2     1
+ATOM   1299 O   O    . HOH  B ?   413 .    -4.2413    16.5749    22.9681  0.0  0.0  ?  ?  ?  ?  ?  .    413  HOH B    O     1
+ATOM   1300 H   H1   . HOH  B ?   413 .    -4.2932    17.1725    23.7140  0.0  0.0  ?  ?  ?  ?  ?  .    413  HOH B   H1     1
+ATOM   1301 H   H2   . HOH  B ?   413 .    -3.6596    17.0147    22.3481  0.0  0.0  ?  ?  ?  ?  ?  .    413  HOH B   H2     1
+ATOM   1302 O   O    . HOH  B ?   414 .    -6.4753    12.8212    30.8489  0.0  0.0  ?  ?  ?  ?  ?  .    414  HOH B    O     1
+ATOM   1303 H   H1   . HOH  B ?   414 .    -6.8487    11.9832    31.1218  0.0  0.0  ?  ?  ?  ?  ?  .    414  HOH B   H1     1
+ATOM   1304 H   H2   . HOH  B ?   414 .    -7.1175    13.1825    30.2379  0.0  0.0  ?  ?  ?  ?  ?  .    414  HOH B   H2     1
+ATOM   1305 O   O    . HOH  B ?   415 .    -6.0831     5.1948    29.4228  0.0  0.0  ?  ?  ?  ?  ?  .    415  HOH B    O     1
+ATOM   1306 H   H1   . HOH  B ?   415 .    -5.6364     4.4828    29.8808  0.0  0.0  ?  ?  ?  ?  ?  .    415  HOH B   H1     1
+ATOM   1307 H   H2   . HOH  B ?   415 .    -5.5482     5.3525    28.6448  0.0  0.0  ?  ?  ?  ?  ?  .    415  HOH B   H2     1
+ATOM   1308 O   O    . HOH  B ?   416 .    -6.6951     7.8062    30.2324  0.0  0.0  ?  ?  ?  ?  ?  .    416  HOH B    O     1
+ATOM   1309 H   H1   . HOH  B ?   416 .    -6.6070     6.8788    30.0125  0.0  0.0  ?  ?  ?  ?  ?  .    416  HOH B   H1     1
+ATOM   1310 H   H2   . HOH  B ?   416 .    -5.8051     8.0885    30.4430  0.0  0.0  ?  ?  ?  ?  ?  .    416  HOH B   H2     1
+ATOM   1311 O   O    . HOH  B ?   417 .   -14.6936     9.5478     8.3471  0.0  0.0  ?  ?  ?  ?  ?  .    417  HOH B    O     1
+ATOM   1312 H   H1   . HOH  B ?   417 .   -15.6145     9.6174     8.0951  0.0  0.0  ?  ?  ?  ?  ?  .    417  HOH B   H1     1
+ATOM   1313 H   H2   . HOH  B ?   417 .   -14.2941    10.3542     8.0211  0.0  0.0  ?  ?  ?  ?  ?  .    417  HOH B   H2     1
+ATOM   1314 O   O    . HOH  B ?   418 .   -16.0607    12.0865    35.8718  0.0  0.0  ?  ?  ?  ?  ?  .    418  HOH B    O     1
+ATOM   1315 H   H1   . HOH  B ?   418 .   -16.0361    11.2577    35.3936  0.0  0.0  ?  ?  ?  ?  ?  .    418  HOH B   H1     1
+ATOM   1316 H   H2   . HOH  B ?   418 .   -15.3827    11.9974    36.5415  0.0  0.0  ?  ?  ?  ?  ?  .    418  HOH B   H2     1
+ATOM   1317 O   O    . HOH  B ?   419 .     2.5213    14.2713    33.9163  0.0  0.0  ?  ?  ?  ?  ?  .    419  HOH B    O     1
+ATOM   1318 H   H1   . HOH  B ?   419 .     3.0339    14.4879    33.1375  0.0  0.0  ?  ?  ?  ?  ?  .    419  HOH B   H1     1
+ATOM   1319 H   H2   . HOH  B ?   419 .     1.8820    14.9801    33.9876  0.0  0.0  ?  ?  ?  ?  ?  .    419  HOH B   H2     1
+ATOM   1320 O   O    . HOH  B ?   420 .     0.7596    16.3597    34.1297  0.0  0.0  ?  ?  ?  ?  ?  .    420  HOH B    O     1
+ATOM   1321 H   H1   . HOH  B ?   420 .     0.3466    17.0222    33.5758  0.0  0.0  ?  ?  ?  ?  ?  .    420  HOH B   H1     1
+ATOM   1322 H   H2   . HOH  B ?   420 .     1.4224    16.8406    34.6254  0.0  0.0  ?  ?  ?  ?  ?  .    420  HOH B   H2     1
+ATOM   1323 O   O    . HOH  B ?   421 .    -6.2959    14.3509    26.8182  0.0  0.0  ?  ?  ?  ?  ?  .    421  HOH B    O     1
+ATOM   1324 H   H1   . HOH  B ?   421 .    -6.5761    14.3823    25.9035  0.0  0.0  ?  ?  ?  ?  ?  .    421  HOH B   H1     1
+ATOM   1325 H   H2   . HOH  B ?   421 .    -5.7084    13.5965    26.8635  0.0  0.0  ?  ?  ?  ?  ?  .    421  HOH B   H2     1
+ATOM   1326 O   O    . HOH  B ?   422 .    -8.4239    18.2890    33.1864  0.0  0.0  ?  ?  ?  ?  ?  .    422  HOH B    O     1
+ATOM   1327 H   H1   . HOH  B ?   422 .    -8.4506    19.2069    32.9164  0.0  0.0  ?  ?  ?  ?  ?  .    422  HOH B   H1     1
+ATOM   1328 H   H2   . HOH  B ?   422 .    -7.5529    18.1760    33.5669  0.0  0.0  ?  ?  ?  ?  ?  .    422  HOH B   H2     1
+ATOM   1329 O   O    . HOH  B ?   423 .   -14.8807    13.8482    29.4067  0.0  0.0  ?  ?  ?  ?  ?  .    423  HOH B    O     1
+ATOM   1330 H   H1   . HOH  B ?   423 .   -14.3184    13.9648    28.6409  0.0  0.0  ?  ?  ?  ?  ?  .    423  HOH B   H1     1
+ATOM   1331 H   H2   . HOH  B ?   423 .   -15.4240    13.0898    29.1924  0.0  0.0  ?  ?  ?  ?  ?  .    423  HOH B   H2     1
+ATOM   1332 O   O    . HOH  B ?   424 .   -11.9181    -8.6519    32.0246  0.0  0.0  ?  ?  ?  ?  ?  .    424  HOH B    O     1
+ATOM   1333 H   H1   . HOH  B ?   424 .   -11.5345    -9.4094    32.4665  0.0  0.0  ?  ?  ?  ?  ?  .    424  HOH B   H1     1
+ATOM   1334 H   H2   . HOH  B ?   424 .   -11.6285    -7.9003    32.5417  0.0  0.0  ?  ?  ?  ?  ?  .    424  HOH B   H2     1
+ATOM   1335 O   O    . HOH  B ?   425 .   -16.0459     9.7078    34.5427  0.0  0.0  ?  ?  ?  ?  ?  .    425  HOH B    O     1
+ATOM   1336 H   H1   . HOH  B ?   425 .   -16.7540     9.4903    33.9364  0.0  0.0  ?  ?  ?  ?  ?  .    425  HOH B   H1     1
+ATOM   1337 H   H2   . HOH  B ?   425 .   -15.2579     9.7133    33.9993  0.0  0.0  ?  ?  ?  ?  ?  .    425  HOH B   H2     1
+ATOM   1338 O   O    . HOH  B ?   426 .     3.7149     5.7216    28.7434  0.0  0.0  ?  ?  ?  ?  ?  .    426  HOH B    O     1
+ATOM   1339 H   H1   . HOH  B ?   426 .     4.4197     5.2027    29.1310  0.0  0.0  ?  ?  ?  ?  ?  .    426  HOH B   H1     1
+ATOM   1340 H   H2   . HOH  B ?   426 .     3.0637     5.8006    29.4404  0.0  0.0  ?  ?  ?  ?  ?  .    426  HOH B   H2     1
+ATOM   1341 O   O    . HOH  B ?   427 .    -9.2645     8.5221    36.4031  0.0  0.0  ?  ?  ?  ?  ?  .    427  HOH B    O     1
+ATOM   1342 H   H1   . HOH  B ?   427 .   -10.1478     8.3916    36.0582  0.0  0.0  ?  ?  ?  ?  ?  .    427  HOH B   H1     1
+ATOM   1343 H   H2   . HOH  B ?   427 .    -9.3109     8.2091    37.3065  0.0  0.0  ?  ?  ?  ?  ?  .    427  HOH B   H2     1
+ATOM   1344 O   O    . HOH  B ?   428 .    -9.7241     9.5137    21.6281  0.0  0.0  ?  ?  ?  ?  ?  .    428  HOH B    O     1
+ATOM   1345 H   H1   . HOH  B ?   428 .    -9.6434     8.5747    21.7952  0.0  0.0  ?  ?  ?  ?  ?  .    428  HOH B   H1     1
+ATOM   1346 H   H2   . HOH  B ?   428 .    -9.1476     9.6750    20.8812  0.0  0.0  ?  ?  ?  ?  ?  .    428  HOH B   H2     1
+ATOM   1347 O   O    . HOH  B ?   429 .   -12.7305     6.1555    33.5385  0.0  0.0  ?  ?  ?  ?  ?  .    429  HOH B    O     1
+ATOM   1348 H   H1   . HOH  B ?   429 .   -12.4158     6.5947    34.3287  0.0  0.0  ?  ?  ?  ?  ?  .    429  HOH B   H1     1
+ATOM   1349 H   H2   . HOH  B ?   429 .   -11.9861     5.6317    33.2424  0.0  0.0  ?  ?  ?  ?  ?  .    429  HOH B   H2     1
+ATOM   1350 O   O    . HOH  B ?   430 .    -5.6907    15.9927    36.0571  0.0  0.0  ?  ?  ?  ?  ?  .    430  HOH B    O     1
+ATOM   1351 H   H1   . HOH  B ?   430 .    -6.4413    15.4227    35.8904  0.0  0.0  ?  ?  ?  ?  ?  .    430  HOH B   H1     1
+ATOM   1352 H   H2   . HOH  B ?   430 .    -5.8834    16.7925    35.5679  0.0  0.0  ?  ?  ?  ?  ?  .    430  HOH B   H2     1
+ATOM   1353 O   O    . HOH  B ?   431 .    -6.3323    17.7723    29.7757  0.0  0.0  ?  ?  ?  ?  ?  .    431  HOH B    O     1
+ATOM   1354 H   H1   . HOH  B ?   431 .    -5.5683    17.5534    30.3093  0.0  0.0  ?  ?  ?  ?  ?  .    431  HOH B   H1     1
+ATOM   1355 H   H2   . HOH  B ?   431 .    -6.5186    18.6871    29.9872  0.0  0.0  ?  ?  ?  ?  ?  .    431  HOH B   H2     1
+ATOM   1356 O   O    . HOH  B ?   432 .   -12.0711    14.7828    35.4143  0.0  0.0  ?  ?  ?  ?  ?  .    432  HOH B    O     1
+ATOM   1357 H   H1   . HOH  B ?   432 .   -12.7392    14.9942    36.0664  0.0  0.0  ?  ?  ?  ?  ?  .    432  HOH B   H1     1
+ATOM   1358 H   H2   . HOH  B ?   432 .   -12.4457    15.0753    34.5835  0.0  0.0  ?  ?  ?  ?  ?  .    432  HOH B   H2     1
+ATOM   1359 O   O    . HOH  B ?   433 .    -2.8714    14.8632    30.9629  0.0  0.0  ?  ?  ?  ?  ?  .    433  HOH B    O     1
+ATOM   1360 H   H1   . HOH  B ?   433 .    -2.0386    15.2155    30.6491  0.0  0.0  ?  ?  ?  ?  ?  .    433  HOH B   H1     1
+ATOM   1361 H   H2   . HOH  B ?   433 .    -3.0942    14.1773    30.3334  0.0  0.0  ?  ?  ?  ?  ?  .    433  HOH B   H2     1
+ATOM   1362 O   O    . HOH  B ?   434 .    -4.2015    13.8223    23.0585  0.0  0.0  ?  ?  ?  ?  ?  .    434  HOH B    O     1
+ATOM   1363 H   H1   . HOH  B ?   434 .    -4.3889    13.7183    22.1256  0.0  0.0  ?  ?  ?  ?  ?  .    434  HOH B   H1     1
+ATOM   1364 H   H2   . HOH  B ?   434 .    -4.1406    14.7689    23.1870  0.0  0.0  ?  ?  ?  ?  ?  .    434  HOH B   H2     1
+ATOM   1365 O   O    . HOH  B ?   435 .   -20.1123    15.1140    30.4571  0.0  0.0  ?  ?  ?  ?  ?  .    435  HOH B    O     1
+ATOM   1366 H   H1   . HOH  B ?   435 .   -20.2869    14.8460    31.3593  0.0  0.0  ?  ?  ?  ?  ?  .    435  HOH B   H1     1
+ATOM   1367 H   H2   . HOH  B ?   435 .   -19.2138    14.8283    30.2916  0.0  0.0  ?  ?  ?  ?  ?  .    435  HOH B   H2     1
+ATOM   1368 O   O    . HOH  B ?   436 .   -12.3161    13.9024     8.9450  0.0  0.0  ?  ?  ?  ?  ?  .    436  HOH B    O     1
+ATOM   1369 H   H1   . HOH  B ?   436 .   -11.4601    13.8001     9.3610  0.0  0.0  ?  ?  ?  ?  ?  .    436  HOH B   H1     1
+ATOM   1370 H   H2   . HOH  B ?   436 .   -12.6588    14.7227     9.2997  0.0  0.0  ?  ?  ?  ?  ?  .    436  HOH B   H2     1
+ATOM   1371 O   O    . HOH  B ?   437 .     6.2520    -8.0195    29.0747  0.0  0.0  ?  ?  ?  ?  ?  .    437  HOH B    O     1
+ATOM   1372 H   H1   . HOH  B ?   437 .     6.2520    -8.6792    29.7683  0.0  0.0  ?  ?  ?  ?  ?  .    437  HOH B   H1     1
+ATOM   1373 H   H2   . HOH  B ?   437 .     6.8332    -7.3312    29.3982  0.0  0.0  ?  ?  ?  ?  ?  .    437  HOH B   H2     1
+ATOM   1374 O   O    . HOH  B ?   438 .   -15.0587     5.1421    32.5742  0.0  0.0  ?  ?  ?  ?  ?  .    438  HOH B    O     1
+ATOM   1375 H   H1   . HOH  B ?   438 .   -15.0312     4.3933    33.1699  0.0  0.0  ?  ?  ?  ?  ?  .    438  HOH B   H1     1
+ATOM   1376 H   H2   . HOH  B ?   438 .   -14.2634     5.6362    32.7730  0.0  0.0  ?  ?  ?  ?  ?  .    438  HOH B   H2     1
+ATOM   1377 O   O    . HOH  B ?   439 .   -10.5485    -7.9759    29.6731  0.0  0.0  ?  ?  ?  ?  ?  .    439  HOH B    O     1
+ATOM   1378 H   H1   . HOH  B ?   439 .   -11.2593    -8.1787    30.2813  0.0  0.0  ?  ?  ?  ?  ?  .    439  HOH B   H1     1
+ATOM   1379 H   H2   . HOH  B ?   439 .   -10.0335    -8.7815    29.6286  0.0  0.0  ?  ?  ?  ?  ?  .    439  HOH B   H2     1
+ATOM   1380 O   O    . HOH  B ?   440 .    -9.6121    17.5326    35.5702  0.0  0.0  ?  ?  ?  ?  ?  .    440  HOH B    O     1
+ATOM   1381 H   H1   . HOH  B ?   440 .   -10.5374    17.5631    35.3272  0.0  0.0  ?  ?  ?  ?  ?  .    440  HOH B   H1     1
+ATOM   1382 H   H2   . HOH  B ?   440 .    -9.1446    17.7419    34.7616  0.0  0.0  ?  ?  ?  ?  ?  .    440  HOH B   H2     1
+ATOM   1383 O   O    . HOH  B ?   441 .   -11.8232     1.1711    19.1486  0.0  0.0  ?  ?  ?  ?  ?  .    441  HOH B    O     1
+ATOM   1384 H   H1   . HOH  B ?   441 .   -11.6837     1.8013    18.4418  0.0  0.0  ?  ?  ?  ?  ?  .    441  HOH B   H1     1
+ATOM   1385 H   H2   . HOH  B ?   441 .   -11.1605     0.4961    19.0025  0.0  0.0  ?  ?  ?  ?  ?  .    441  HOH B   H2     1
+ATOM   1386 O   O    . HOH  B ?   442 .   -16.4086    10.9891    11.2095  0.0  0.0  ?  ?  ?  ?  ?  .    442  HOH B    O     1
+ATOM   1387 H   H1   . HOH  B ?   442 .   -15.7041    11.4388    10.7429  0.0  0.0  ?  ?  ?  ?  ?  .    442  HOH B   H1     1
+ATOM   1388 H   H2   . HOH  B ?   442 .   -15.9681    10.5310    11.9253  0.0  0.0  ?  ?  ?  ?  ?  .    442  HOH B   H2     1
+ATOM   1389 O   O    . HOH  B ?   443 .   -19.3116    14.7582     9.8010  0.0  0.0  ?  ?  ?  ?  ?  .    443  HOH B    O     1
+ATOM   1390 H   H1   . HOH  B ?   443 .   -18.8444    14.8981     8.9774  0.0  0.0  ?  ?  ?  ?  ?  .    443  HOH B   H1     1
+ATOM   1391 H   H2   . HOH  B ?   443 .   -18.7232    14.2105    10.3207  0.0  0.0  ?  ?  ?  ?  ?  .    443  HOH B   H2     1
+ATOM   1392 O   O    . HOH  B ?   444 .   -17.7342     9.8079    30.0579  0.0  0.0  ?  ?  ?  ?  ?  .    444  HOH B    O     1
+ATOM   1393 H   H1   . HOH  B ?   444 .   -18.4969     9.4880    29.5761  0.0  0.0  ?  ?  ?  ?  ?  .    444  HOH B   H1     1
+ATOM   1394 H   H2   . HOH  B ?   444 .   -17.5578    10.6706    29.6826  0.0  0.0  ?  ?  ?  ?  ?  .    444  HOH B   H2     1
+ATOM   1395 O   O    . HOH  B ?   445 .   -12.9327    14.0672    27.4780  0.0  0.0  ?  ?  ?  ?  ?  .    445  HOH B    O     1
+ATOM   1396 H   H1   . HOH  B ?   445 .   -12.9021    14.6240    26.7000  0.0  0.0  ?  ?  ?  ?  ?  .    445  HOH B   H1     1
+ATOM   1397 H   H2   . HOH  B ?   445 .   -12.1199    14.2618    27.9445  0.0  0.0  ?  ?  ?  ?  ?  .    445  HOH B   H2     1
+ATOM   1398 O   O    . HOH  B ?   446 .    -8.3228    -9.5315    34.2793  0.0  0.0  ?  ?  ?  ?  ?  .    446  HOH B    O     1
+ATOM   1399 H   H1   . HOH  B ?   446 .    -9.1600    -9.9273    34.0373  0.0  0.0  ?  ?  ?  ?  ?  .    446  HOH B   H1     1
+ATOM   1400 H   H2   . HOH  B ?   446 .    -8.5455    -8.8957    34.9593  0.0  0.0  ?  ?  ?  ?  ?  .    446  HOH B   H2     1
+ATOM   1401 O   O    . HOH  B ?   447 .    -8.7762     9.3962    33.7449  0.0  0.0  ?  ?  ?  ?  ?  .    447  HOH B    O     1
+ATOM   1402 H   H1   . HOH  B ?   447 .    -9.3371    10.1689    33.8127  0.0  0.0  ?  ?  ?  ?  ?  .    447  HOH B   H1     1
+ATOM   1403 H   H2   . HOH  B ?   447 .    -8.7038     9.0726    34.6428  0.0  0.0  ?  ?  ?  ?  ?  .    447  HOH B   H2     1
+ATOM   1404 O   O    . HOH  B ?   448 .     1.4958    14.2882    26.5434  0.0  0.0  ?  ?  ?  ?  ?  .    448  HOH B    O     1
+ATOM   1405 H   H1   . HOH  B ?   448 .     0.8212    14.1371    25.8814  0.0  0.0  ?  ?  ?  ?  ?  .    448  HOH B   H1     1
+ATOM   1406 H   H2   . HOH  B ?   448 .     1.3349    13.6176    27.2073  0.0  0.0  ?  ?  ?  ?  ?  .    448  HOH B   H2     1
+ATOM   1407 O   O    . HOH  B ?   449 .   -18.0781    14.9863    33.2431  0.0  0.0  ?  ?  ?  ?  ?  .    449  HOH B    O     1
+ATOM   1408 H   H1   . HOH  B ?   449 .   -19.0156    14.7932    33.2387  0.0  0.0  ?  ?  ?  ?  ?  .    449  HOH B   H1     1
+ATOM   1409 H   H2   . HOH  B ?   449 .   -17.9778    15.6739    33.9014  0.0  0.0  ?  ?  ?  ?  ?  .    449  HOH B   H2     1
+ATOM   1410 O   O    . HOH  B ?   450 .     5.7571    12.1910    10.4028  0.0  0.0  ?  ?  ?  ?  ?  .    450  HOH B    O     1
+ATOM   1411 H   H1   . HOH  B ?   450 .     6.6087    12.2868     9.9766  0.0  0.0  ?  ?  ?  ?  ?  .    450  HOH B   H1     1
+ATOM   1412 H   H2   . HOH  B ?   450 .     5.4201    13.0844    10.4693  0.0  0.0  ?  ?  ?  ?  ?  .    450  HOH B   H2     1
+ATOM   1413 O   O    . HOH  B ?   451 .    -8.9617    16.8940    29.6029  0.0  0.0  ?  ?  ?  ?  ?  .    451  HOH B    O     1
+ATOM   1414 H   H1   . HOH  B ?   451 .    -8.0073    16.8853    29.6758  0.0  0.0  ?  ?  ?  ?  ?  .    451  HOH B   H1     1
+ATOM   1415 H   H2   . HOH  B ?   451 .    -9.1721    17.7813    29.3119  0.0  0.0  ?  ?  ?  ?  ?  .    451  HOH B   H2     1
+ATOM   1416 O   O    . HOH  B ?   452 .   -12.0094    18.1329    31.2375  0.0  0.0  ?  ?  ?  ?  ?  .    452  HOH B    O     1
+ATOM   1417 H   H1   . HOH  B ?   452 .   -11.4950    17.4196    31.6155  0.0  0.0  ?  ?  ?  ?  ?  .    452  HOH B   H1     1
+ATOM   1418 H   H2   . HOH  B ?   452 .   -11.9367    18.0061    30.2916  0.0  0.0  ?  ?  ?  ?  ?  .    452  HOH B   H2     1
+ATOM   1419 O   O    . HOH  B ?   453 .    -4.8184    -8.9986    28.0282  0.0  0.0  ?  ?  ?  ?  ?  .    453  HOH B    O     1
+ATOM   1420 H   H1   . HOH  B ?   453 .    -5.0039    -9.3230    28.9094  0.0  0.0  ?  ?  ?  ?  ?  .    453  HOH B   H1     1
+ATOM   1421 H   H2   . HOH  B ?   453 .    -3.8983    -8.7364    28.0578  0.0  0.0  ?  ?  ?  ?  ?  .    453  HOH B   H2     1
+ATOM   1422 O   O    . HOH  B ?   454 .   -11.1636    10.1937    25.8477  0.0  0.0  ?  ?  ?  ?  ?  .    454  HOH B    O     1
+ATOM   1423 H   H1   . HOH  B ?   454 .   -11.9333     9.9342    25.3413  0.0  0.0  ?  ?  ?  ?  ?  .    454  HOH B   H1     1
+ATOM   1424 H   H2   . HOH  B ?   454 .   -11.2868     9.7787    26.7014  0.0  0.0  ?  ?  ?  ?  ?  .    454  HOH B   H2     1
+ATOM   1425 O   O    . HOH  B ?   455 .    -5.8160    -7.6113    35.9128  0.0  0.0  ?  ?  ?  ?  ?  .    455  HOH B    O     1
+ATOM   1426 H   H1   . HOH  B ?   455 .    -5.6992    -8.5415    35.7196  0.0  0.0  ?  ?  ?  ?  ?  .    455  HOH B   H1     1
+ATOM   1427 H   H2   . HOH  B ?   455 .    -5.5165    -7.1626    35.1221  0.0  0.0  ?  ?  ?  ?  ?  .    455  HOH B   H2     1
+ATOM   1428 O   O    . HOH  B ?   456 .    -3.2618     4.2268    32.4693  0.0  0.0  ?  ?  ?  ?  ?  .    456  HOH B    O     1
+ATOM   1429 H   H1   . HOH  B ?   456 .    -2.3568     4.5376    32.4453  0.0  0.0  ?  ?  ?  ?  ?  .    456  HOH B   H1     1
+ATOM   1430 H   H2   . HOH  B ?   456 .    -3.7872     5.0235    32.5424  0.0  0.0  ?  ?  ?  ?  ?  .    456  HOH B   H2     1
+ATOM   1431 O   O    . HOH  B ?   457 .    -7.5340    -9.7050    27.6088  0.0  0.0  ?  ?  ?  ?  ?  .    457  HOH B    O     1
+ATOM   1432 H   H1   . HOH  B ?   457 .    -6.6245    -9.4107    27.5576  0.0  0.0  ?  ?  ?  ?  ?  .    457  HOH B   H1     1
+ATOM   1433 H   H2   . HOH  B ?   457 .    -7.9319    -9.3974    26.7943  0.0  0.0  ?  ?  ?  ?  ?  .    457  HOH B   H2     1
+ATOM   1434 O   O    . HOH  B ?   458 .   -10.7167   -10.6126    33.5553  0.0  0.0  ?  ?  ?  ?  ?  .    458  HOH B    O     1
+ATOM   1435 H   H1   . HOH  B ?   458 .   -11.4630   -10.8346    34.1122  0.0  0.0  ?  ?  ?  ?  ?  .    458  HOH B   H1     1
+ATOM   1436 H   H2   . HOH  B ?   458 .   -10.6714   -11.3263    32.9191  0.0  0.0  ?  ?  ?  ?  ?  .    458  HOH B   H2     1
+ATOM   1437 O   O    . HOH  B ?   459 .   -10.1343    10.8409    30.0430  0.0  0.0  ?  ?  ?  ?  ?  .    459  HOH B    O     1
+ATOM   1438 H   H1   . HOH  B ?   459 .    -9.8173    11.1343    29.1888  0.0  0.0  ?  ?  ?  ?  ?  .    459  HOH B   H1     1
+ATOM   1439 H   H2   . HOH  B ?   459 .    -9.3414    10.7253    30.5666  0.0  0.0  ?  ?  ?  ?  ?  .    459  HOH B   H2     1
+ATOM   1440 O   O    . HOH  B ?   460 .    -2.2225    -2.8849     9.2946  0.0  0.0  ?  ?  ?  ?  ?  .    460  HOH B    O     1
+ATOM   1441 H   H1   . HOH  B ?   460 .    -1.3863    -3.0971     8.8799  0.0  0.0  ?  ?  ?  ?  ?  .    460  HOH B   H1     1
+ATOM   1442 H   H2   . HOH  B ?   460 .    -2.0659    -2.0509     9.7375  0.0  0.0  ?  ?  ?  ?  ?  .    460  HOH B   H2     1
+ATOM   1443 O   O    . HOH  B ?   461 .    -5.1168     6.2139    32.7175  0.0  0.0  ?  ?  ?  ?  ?  .    461  HOH B    O     1
+ATOM   1444 H   H1   . HOH  B ?   461 .    -5.1733     6.6772    33.5532  0.0  0.0  ?  ?  ?  ?  ?  .    461  HOH B   H1     1
+ATOM   1445 H   H2   . HOH  B ?   461 .    -5.8580     5.6083    32.7282  0.0  0.0  ?  ?  ?  ?  ?  .    461  HOH B   H2     1
+ATOM   1446 O   O    . HOH  B ?   462 .   -13.5264    15.7532    33.2949  0.0  0.0  ?  ?  ?  ?  ?  .    462  HOH B    O     1
+ATOM   1447 H   H1   . HOH  B ?   462 .   -14.2251    15.1595    33.5701  0.0  0.0  ?  ?  ?  ?  ?  .    462  HOH B   H1     1
+ATOM   1448 H   H2   . HOH  B ?   462 .   -13.1995    15.3766    32.4779  0.0  0.0  ?  ?  ?  ?  ?  .    462  HOH B   H2     1
+ATOM   1449 O   O    . HOH  B ?   463 .    -6.0016     9.5523    10.3296  0.0  0.0  ?  ?  ?  ?  ?  .    463  HOH B    O     1
+ATOM   1450 H   H1   . HOH  B ?   463 .    -6.4086     9.3391     9.4898  0.0  0.0  ?  ?  ?  ?  ?  .    463  HOH B   H1     1
+ATOM   1451 H   H2   . HOH  B ?   463 .    -5.8117     8.7025    10.7269  0.0  0.0  ?  ?  ?  ?  ?  .    463  HOH B   H2     1
+ATOM   1452 O   O    . HOH  B ?   464 .   -12.9504    15.6286    25.2073  0.0  0.0  ?  ?  ?  ?  ?  .    464  HOH B    O     1
+ATOM   1453 H   H1   . HOH  B ?   464 .   -13.3091    15.2095    24.4251  0.0  0.0  ?  ?  ?  ?  ?  .    464  HOH B   H1     1
+ATOM   1454 H   H2   . HOH  B ?   464 .   -13.5473    16.3555    25.3853  0.0  0.0  ?  ?  ?  ?  ?  .    464  HOH B   H2     1
+ATOM   1455 O   O    . HOH  B ?   465 .     4.4824    -8.0730    32.2293  0.0  0.0  ?  ?  ?  ?  ?  .    465  HOH B    O     1
+ATOM   1456 H   H1   . HOH  B ?   465 .     4.1758    -8.5170    31.4386  0.0  0.0  ?  ?  ?  ?  ?  .    465  HOH B   H1     1
+ATOM   1457 H   H2   . HOH  B ?   465 .     4.7998    -8.7786    32.7929  0.0  0.0  ?  ?  ?  ?  ?  .    465  HOH B   H2     1
+ATOM   1458 O   O    . HOH  B ?   466 .    -4.5558    18.2408     9.9445  0.0  0.0  ?  ?  ?  ?  ?  .    466  HOH B    O     1
+ATOM   1459 H   H1   . HOH  B ?   466 .    -4.5719    17.3114     9.7162  0.0  0.0  ?  ?  ?  ?  ?  .    466  HOH B   H1     1
+ATOM   1460 H   H2   . HOH  B ?   466 .    -5.4678    18.5219     9.8711  0.0  0.0  ?  ?  ?  ?  ?  .    466  HOH B   H2     1
+ATOM   1461 O   O    . HOH  B ?   467 .   -10.5397    -6.4268     7.2314  0.0  0.0  ?  ?  ?  ?  ?  .    467  HOH B    O     1
+ATOM   1462 H   H1   . HOH  B ?   467 .   -10.8705    -6.2682     6.3473  0.0  0.0  ?  ?  ?  ?  ?  .    467  HOH B   H1     1
+ATOM   1463 H   H2   . HOH  B ?   467 .   -11.2589    -6.1668     7.8070  0.0  0.0  ?  ?  ?  ?  ?  .    467  HOH B   H2     1
+ATOM   1464 O   O    . HOH  B ?   468 .   -11.3145    17.5780    17.7333  0.0  0.0  ?  ?  ?  ?  ?  .    468  HOH B    O     1
+ATOM   1465 H   H1   . HOH  B ?   468 .   -10.6104    17.2713    18.3045  0.0  0.0  ?  ?  ?  ?  ?  .    468  HOH B   H1     1
+ATOM   1466 H   H2   . HOH  B ?   468 .   -11.5504    18.4371    18.0832  0.0  0.0  ?  ?  ?  ?  ?  .    468  HOH B   H2     1
+ATOM   1467 O   O    . HOH  B ?   469 .   -12.2282    17.9972    34.8374  0.0  0.0  ?  ?  ?  ?  ?  .    469  HOH B    O     1
+ATOM   1468 H   H1   . HOH  B ?   469 .   -12.6737    17.3668    34.2714  0.0  0.0  ?  ?  ?  ?  ?  .    469  HOH B   H1     1
+ATOM   1469 H   H2   . HOH  B ?   469 .   -12.6552    17.8992    35.6885  0.0  0.0  ?  ?  ?  ?  ?  .    469  HOH B   H2     1
+ATOM   1470 O   O    . HOH  B ?   470 .    -7.1748     4.3894    32.9318  0.0  0.0  ?  ?  ?  ?  ?  .    470  HOH B    O     1
+ATOM   1471 H   H1   . HOH  B ?   470 .    -6.9360     3.4765    33.0927  0.0  0.0  ?  ?  ?  ?  ?  .    470  HOH B   H1     1
+ATOM   1472 H   H2   . HOH  B ?   470 .    -7.7505     4.3557    32.1677  0.0  0.0  ?  ?  ?  ?  ?  .    470  HOH B   H2     1
+ATOM   1473 O   O    . HOH  B ?   471 .   -14.4521   -10.5267    28.9375  0.0  0.0  ?  ?  ?  ?  ?  .    471  HOH B    O     1
+ATOM   1474 H   H1   . HOH  B ?   471 .   -15.2595   -10.0741    29.1813  0.0  0.0  ?  ?  ?  ?  ?  .    471  HOH B   H1     1
+ATOM   1475 H   H2   . HOH  B ?   471 .   -14.3401   -11.1973    29.6114  0.0  0.0  ?  ?  ?  ?  ?  .    471  HOH B   H2     1
+ATOM   1476 O   O    . HOH  B ?   472 .    -5.3442    -3.2367    13.2277  0.0  0.0  ?  ?  ?  ?  ?  .    472  HOH B    O     1
+ATOM   1477 H   H1   . HOH  B ?   472 .    -4.7889    -3.3927    12.4639  0.0  0.0  ?  ?  ?  ?  ?  .    472  HOH B   H1     1
+ATOM   1478 H   H2   . HOH  B ?   472 .    -5.6072    -4.1109    13.5158  0.0  0.0  ?  ?  ?  ?  ?  .    472  HOH B   H2     1
+ATOM   1479 O   O    . HOH  B ?   473 .    -8.3807    -5.5824    14.8109  0.0  0.0  ?  ?  ?  ?  ?  .    473  HOH B    O     1
+ATOM   1480 H   H1   . HOH  B ?   473 .    -7.4916    -5.8335    14.5602  0.0  0.0  ?  ?  ?  ?  ?  .    473  HOH B   H1     1
+ATOM   1481 H   H2   . HOH  B ?   473 .    -8.9278    -5.8785    14.0835  0.0  0.0  ?  ?  ?  ?  ?  .    473  HOH B   H2     1
+ATOM   1482 O   O    . HOH  B ?   474 .    -9.2108    -5.3603    36.2734  0.0  0.0  ?  ?  ?  ?  ?  .    474  HOH B    O     1
+ATOM   1483 H   H1   . HOH  B ?   474 .    -8.7511    -4.5898    36.6070  0.0  0.0  ?  ?  ?  ?  ?  .    474  HOH B   H1     1
+ATOM   1484 H   H2   . HOH  B ?   474 .    -9.9007    -5.0044    35.7134  0.0  0.0  ?  ?  ?  ?  ?  .    474  HOH B   H2     1
+ATOM   1485 O   O    . HOH  B ?   475 .     4.1544     2.8587    13.0752  0.0  0.0  ?  ?  ?  ?  ?  .    475  HOH B    O     1
+ATOM   1486 H   H1   . HOH  B ?   475 .     3.5212     3.0461    12.3822  0.0  0.0  ?  ?  ?  ?  ?  .    475  HOH B   H1     1
+ATOM   1487 H   H2   . HOH  B ?   475 .     4.9941     2.7900    12.6208  0.0  0.0  ?  ?  ?  ?  ?  .    475  HOH B   H2     1
+ATOM   1488 O   O    . HOH  B ?   476 .    -0.8895    -3.8326    19.3738  0.0  0.0  ?  ?  ?  ?  ?  .    476  HOH B    O     1
+ATOM   1489 H   H1   . HOH  B ?   476 .    -0.9150    -3.4652    18.4903  0.0  0.0  ?  ?  ?  ?  ?  .    476  HOH B   H1     1
+ATOM   1490 H   H2   . HOH  B ?   476 .    -1.6220    -3.4163    19.8281  0.0  0.0  ?  ?  ?  ?  ?  .    476  HOH B   H2     1
+ATOM   1491 O   O    . HOH  B ?   477 .     9.8098     2.4486    27.0932  0.0  0.0  ?  ?  ?  ?  ?  .    477  HOH B    O     1
+ATOM   1492 H   H1   . HOH  B ?   477 .     9.8224     3.1196    26.4107  0.0  0.0  ?  ?  ?  ?  ?  .    477  HOH B   H1     1
+ATOM   1493 H   H2   . HOH  B ?   477 .     9.0373     1.9192    26.8951  0.0  0.0  ?  ?  ?  ?  ?  .    477  HOH B   H2     1
+ATOM   1494 O   O    . HOH  B ?   478 .     3.8124    -2.8343    21.1562  0.0  0.0  ?  ?  ?  ?  ?  .    478  HOH B    O     1
+ATOM   1495 H   H1   . HOH  B ?   478 .     2.9500    -2.7256    20.7553  0.0  0.0  ?  ?  ?  ?  ?  .    478  HOH B   H1     1
+ATOM   1496 H   H2   . HOH  B ?   478 .     4.0378    -3.7507    20.9959  0.0  0.0  ?  ?  ?  ?  ?  .    478  HOH B   H2     1
+ATOM   1497 O   O    . HOH  B ?   479 .     7.3829    -6.7891    18.0240  0.0  0.0  ?  ?  ?  ?  ?  .    479  HOH B    O     1
+ATOM   1498 H   H1   . HOH  B ?   479 .     7.3201    -6.5460    17.1003  0.0  0.0  ?  ?  ?  ?  ?  .    479  HOH B   H1     1
+ATOM   1499 H   H2   . HOH  B ?   479 .     8.2578    -7.1670    18.1137  0.0  0.0  ?  ?  ?  ?  ?  .    479  HOH B   H2     1
+ATOM   1500 O   O    . HOH  B ?   480 .     3.7293    -1.9648    17.6860  0.0  0.0  ?  ?  ?  ?  ?  .    480  HOH B    O     1
+ATOM   1501 H   H1   . HOH  B ?   480 .     2.8751    -1.8649    17.2657  0.0  0.0  ?  ?  ?  ?  ?  .    480  HOH B   H1     1
+ATOM   1502 H   H2   . HOH  B ?   480 .     4.0794    -2.7802    17.3273  0.0  0.0  ?  ?  ?  ?  ?  .    480  HOH B   H2     1
+ATOM   1503 O   O    . HOH  B ?   481 .     3.5990    -9.2184    17.6858  0.0  0.0  ?  ?  ?  ?  ?  .    481  HOH B    O     1
+ATOM   1504 H   H1   . HOH  B ?   481 .     2.6835    -9.4549    17.8345  0.0  0.0  ?  ?  ?  ?  ?  .    481  HOH B   H1     1
+ATOM   1505 H   H2   . HOH  B ?   481 .     3.8762    -9.7768    16.9594  0.0  0.0  ?  ?  ?  ?  ?  .    481  HOH B   H2     1
+ATOM   1506 O   O    . HOH  B ?   482 .     1.6972    10.9346    36.5802  0.0  0.0  ?  ?  ?  ?  ?  .    482  HOH B    O     1
+ATOM   1507 H   H1   . HOH  B ?   482 .     2.6328    10.7966    36.4329  0.0  0.0  ?  ?  ?  ?  ?  .    482  HOH B   H1     1
+ATOM   1508 H   H2   . HOH  B ?   482 .     1.4010    11.4161    35.8078  0.0  0.0  ?  ?  ?  ?  ?  .    482  HOH B   H2     1
+ATOM   1509 O   O    . HOH  B ?   483 .   -19.7111    -4.5782    24.4688  0.0  0.0  ?  ?  ?  ?  ?  .    483  HOH B    O     1
+ATOM   1510 H   H1   . HOH  B ?   483 .   -19.2757    -3.7269    24.5137  0.0  0.0  ?  ?  ?  ?  ?  .    483  HOH B   H1     1
+ATOM   1511 H   H2   . HOH  B ?   483 .   -20.0883    -4.6087    23.5896  0.0  0.0  ?  ?  ?  ?  ?  .    483  HOH B   H2     1
+ATOM   1512 O   O    . HOH  B ?   484 .    -1.1286     0.5380     8.8052  0.0  0.0  ?  ?  ?  ?  ?  .    484  HOH B    O     1
+ATOM   1513 H   H1   . HOH  B ?   484 .    -2.0129     0.8693     8.6489  0.0  0.0  ?  ?  ?  ?  ?  .    484  HOH B   H1     1
+ATOM   1514 H   H2   . HOH  B ?   484 .    -1.1923     0.0664     9.6357  0.0  0.0  ?  ?  ?  ?  ?  .    484  HOH B   H2     1
+ATOM   1515 O   O    . HOH  B ?   485 .    -1.6252    -6.5535    19.0988  0.0  0.0  ?  ?  ?  ?  ?  .    485  HOH B    O     1
+ATOM   1516 H   H1   . HOH  B ?   485 .    -0.8753    -6.8217    18.5678  0.0  0.0  ?  ?  ?  ?  ?  .    485  HOH B   H1     1
+ATOM   1517 H   H2   . HOH  B ?   485 .    -1.4708    -5.6266    19.2812  0.0  0.0  ?  ?  ?  ?  ?  .    485  HOH B   H2     1
+ATOM   1518 O   O    . HOH  B ?   486 .     8.0986    11.5678    21.3103  0.0  0.0  ?  ?  ?  ?  ?  .    486  HOH B    O     1
+ATOM   1519 H   H1   . HOH  B ?   486 .     7.5594    11.7657    20.5446  0.0  0.0  ?  ?  ?  ?  ?  .    486  HOH B   H1     1
+ATOM   1520 H   H2   . HOH  B ?   486 .     8.9927    11.7659    21.0319  0.0  0.0  ?  ?  ?  ?  ?  .    486  HOH B   H2     1
+ATOM   1521 O   O    . HOH  B ?   487 .     7.8244    -8.2525    10.8877  0.0  0.0  ?  ?  ?  ?  ?  .    487  HOH B    O     1
+ATOM   1522 H   H1   . HOH  B ?   487 .     8.1391    -9.1093    10.5993  0.0  0.0  ?  ?  ?  ?  ?  .    487  HOH B   H1     1
+ATOM   1523 H   H2   . HOH  B ?   487 .     7.3301    -7.9145    10.1408  0.0  0.0  ?  ?  ?  ?  ?  .    487  HOH B   H2     1
+ATOM   1524 O   O    . HOH  B ?   488 .    -3.8602    -4.6844     7.9609  0.0  0.0  ?  ?  ?  ?  ?  .    488  HOH B    O     1
+ATOM   1525 H   H1   . HOH  B ?   488 .    -4.6982    -4.7030     8.4231  0.0  0.0  ?  ?  ?  ?  ?  .    488  HOH B   H1     1
+ATOM   1526 H   H2   . HOH  B ?   488 .    -3.3620    -3.9919     8.3950  0.0  0.0  ?  ?  ?  ?  ?  .    488  HOH B   H2     1
+ATOM   1527 O   O    . HOH  B ?   489 .    -0.6549     5.0976    32.7238  0.0  0.0  ?  ?  ?  ?  ?  .    489  HOH B    O     1
+ATOM   1528 H   H1   . HOH  B ?   489 .     0.0987     4.5359    32.5426  0.0  0.0  ?  ?  ?  ?  ?  .    489  HOH B   H1     1
+ATOM   1529 H   H2   . HOH  B ?   489 .    -0.6390     5.2218    33.6728  0.0  0.0  ?  ?  ?  ?  ?  .    489  HOH B   H2     1
+ATOM   1530 O   O    . HOH  B ?   490 .     5.0743    -5.5148    21.2086  0.0  0.0  ?  ?  ?  ?  ?  .    490  HOH B    O     1
+ATOM   1531 H   H1   . HOH  B ?   490 .     5.8193    -5.0606    20.8151  0.0  0.0  ?  ?  ?  ?  ?  .    490  HOH B   H1     1
+ATOM   1532 H   H2   . HOH  B ?   490 .     4.8496    -6.1987    20.5777  0.0  0.0  ?  ?  ?  ?  ?  .    490  HOH B   H2     1
+ATOM   1533 O   O    . HOH  B ?   491 .     5.6361    -4.8199    12.0527  0.0  0.0  ?  ?  ?  ?  ?  .    491  HOH B    O     1
+ATOM   1534 H   H1   . HOH  B ?   491 .     4.8517    -5.3661    12.1039  0.0  0.0  ?  ?  ?  ?  ?  .    491  HOH B   H1     1
+ATOM   1535 H   H2   . HOH  B ?   491 .     5.8166    -4.7466    11.1155  0.0  0.0  ?  ?  ?  ?  ?  .    491  HOH B   H2     1
+ATOM   1536 O   O    . HOH  B ?   492 .   -18.4665    10.7180    19.6025  0.0  0.0  ?  ?  ?  ?  ?  .    492  HOH B    O     1
+ATOM   1537 H   H1   . HOH  B ?   492 .   -18.9548    10.1802    20.2258  0.0  0.0  ?  ?  ?  ?  ?  .    492  HOH B   H1     1
+ATOM   1538 H   H2   . HOH  B ?   492 .   -17.5866    10.7774    19.9747  0.0  0.0  ?  ?  ?  ?  ?  .    492  HOH B   H2     1
+ATOM   1539 O   O    . HOH  B ?   493 .    -5.5241     0.1574    28.0281  0.0  0.0  ?  ?  ?  ?  ?  .    493  HOH B    O     1
+ATOM   1540 H   H1   . HOH  B ?   493 .    -6.3445     0.4407    28.4319  0.0  0.0  ?  ?  ?  ?  ?  .    493  HOH B   H1     1
+ATOM   1541 H   H2   . HOH  B ?   493 .    -4.8634     0.2911    28.7077  0.0  0.0  ?  ?  ?  ?  ?  .    493  HOH B   H2     1
+ATOM   1542 O   O    . HOH  B ?   494 .    -1.9403    12.2916    16.1116  0.0  0.0  ?  ?  ?  ?  ?  .    494  HOH B    O     1
+ATOM   1543 H   H1   . HOH  B ?   494 .    -1.4635    13.0995    16.3019  0.0  0.0  ?  ?  ?  ?  ?  .    494  HOH B   H1     1
+ATOM   1544 H   H2   . HOH  B ?   494 .    -1.4386    11.8765    15.4100  0.0  0.0  ?  ?  ?  ?  ?  .    494  HOH B   H2     1
+ATOM   1545 O   O    . HOH  B ?   495 .    -3.7047    -4.1311    11.2590  0.0  0.0  ?  ?  ?  ?  ?  .    495  HOH B    O     1
+ATOM   1546 H   H1   . HOH  B ?   495 .    -3.2022    -3.6752    10.5838  0.0  0.0  ?  ?  ?  ?  ?  .    495  HOH B   H1     1
+ATOM   1547 H   H2   . HOH  B ?   495 .    -3.2982    -4.9957    11.3180  0.0  0.0  ?  ?  ?  ?  ?  .    495  HOH B   H2     1
+ATOM   1548 O   O    . HOH  B ?   496 .   -14.3044    -8.2181    25.2916  0.0  0.0  ?  ?  ?  ?  ?  .    496  HOH B    O     1
+ATOM   1549 H   H1   . HOH  B ?   496 .   -13.7800    -8.6705    25.9522  0.0  0.0  ?  ?  ?  ?  ?  .    496  HOH B   H1     1
+ATOM   1550 H   H2   . HOH  B ?   496 .   -14.5598    -8.9052    24.6760  0.0  0.0  ?  ?  ?  ?  ?  .    496  HOH B   H2     1
+ATOM   1551 O   O    . HOH  B ?   497 .     4.8260    -5.6756    26.0205  0.0  0.0  ?  ?  ?  ?  ?  .    497  HOH B    O     1
+ATOM   1552 H   H1   . HOH  B ?   497 .     5.7686    -5.7077    25.8568  0.0  0.0  ?  ?  ?  ?  ?  .    497  HOH B   H1     1
+ATOM   1553 H   H2   . HOH  B ?   497 .     4.4522    -5.3394    25.2060  0.0  0.0  ?  ?  ?  ?  ?  .    497  HOH B   H2     1
+ATOM   1554 O   O    . HOH  B ?   498 .    -9.8137    -3.7987    27.7164  0.0  0.0  ?  ?  ?  ?  ?  .    498  HOH B    O     1
+ATOM   1555 H   H1   . HOH  B ?   498 .    -8.8994    -3.9632    27.4860  0.0  0.0  ?  ?  ?  ?  ?  .    498  HOH B   H1     1
+ATOM   1556 H   H2   . HOH  B ?   498 .    -9.8883    -4.0896    28.6253  0.0  0.0  ?  ?  ?  ?  ?  .    498  HOH B   H2     1
+ATOM   1557 O   O    . HOH  B ?   499 .   -14.8630    -3.0605    18.9517  0.0  0.0  ?  ?  ?  ?  ?  .    499  HOH B    O     1
+ATOM   1558 H   H1   . HOH  B ?   499 .   -15.8090    -2.9503    19.0474  0.0  0.0  ?  ?  ?  ?  ?  .    499  HOH B   H1     1
+ATOM   1559 H   H2   . HOH  B ?   499 .   -14.4967    -2.2094    19.1919  0.0  0.0  ?  ?  ?  ?  ?  .    499  HOH B   H2     1
+ATOM   1560 O   O    . HOH  B ?   500 .     8.3011   -10.8415    10.0989  0.0  0.0  ?  ?  ?  ?  ?  .    500  HOH B    O     1
+ATOM   1561 H   H1   . HOH  B ?   500 .     8.5894   -11.0465     9.2095  0.0  0.0  ?  ?  ?  ?  ?  .    500  HOH B   H1     1
+ATOM   1562 H   H2   . HOH  B ?   500 .     7.6412   -11.5061    10.2965  0.0  0.0  ?  ?  ?  ?  ?  .    500  HOH B   H2     1
+ATOM   1563 O   O    . HOH  B ?   501 .   -18.8347    13.6293    17.5225  0.0  0.0  ?  ?  ?  ?  ?  .    501  HOH B    O     1
+ATOM   1564 H   H1   . HOH  B ?   501 .   -18.3843    13.8392    16.7044  0.0  0.0  ?  ?  ?  ?  ?  .    501  HOH B   H1     1
+ATOM   1565 H   H2   . HOH  B ?   501 .   -19.2733    12.7965    17.3482  0.0  0.0  ?  ?  ?  ?  ?  .    501  HOH B   H2     1
+ATOM   1566 O   O    . HOH  B ?   502 .   -19.3649    -7.7566     9.2784  0.0  0.0  ?  ?  ?  ?  ?  .    502  HOH B    O     1
+ATOM   1567 H   H1   . HOH  B ?   502 .   -19.5007    -7.8141     8.3326  0.0  0.0  ?  ?  ?  ?  ?  .    502  HOH B   H1     1
+ATOM   1568 H   H2   . HOH  B ?   502 .   -20.1365    -8.1773     9.6577  0.0  0.0  ?  ?  ?  ?  ?  .    502  HOH B   H2     1
+ATOM   1569 O   O    . HOH  B ?   503 .     5.4718    12.0140    13.1182  0.0  0.0  ?  ?  ?  ?  ?  .    503  HOH B    O     1
+ATOM   1570 H   H1   . HOH  B ?   503 .     6.1780    11.5809    13.5977  0.0  0.0  ?  ?  ?  ?  ?  .    503  HOH B   H1     1
+ATOM   1571 H   H2   . HOH  B ?   503 .     5.7255    11.9395    12.1982  0.0  0.0  ?  ?  ?  ?  ?  .    503  HOH B   H2     1
+ATOM   1572 O   O    . HOH  B ?   504 .    -0.5558     1.0006    13.1039  0.0  0.0  ?  ?  ?  ?  ?  .    504  HOH B    O     1
+ATOM   1573 H   H1   . HOH  B ?   504 .    -1.2728     1.1119    13.7281  0.0  0.0  ?  ?  ?  ?  ?  .    504  HOH B   H1     1
+ATOM   1574 H   H2   . HOH  B ?   504 .    -0.2663     1.8921    12.9096  0.0  0.0  ?  ?  ?  ?  ?  .    504  HOH B   H2     1
+ATOM   1575 O   O    . HOH  B ?   505 .    -1.4986    -3.8751    34.1761  0.0  0.0  ?  ?  ?  ?  ?  .    505  HOH B    O     1
+ATOM   1576 H   H1   . HOH  B ?   505 .    -2.4069    -3.8800    34.4783  0.0  0.0  ?  ?  ?  ?  ?  .    505  HOH B   H1     1
+ATOM   1577 H   H2   . HOH  B ?   505 .    -1.4755    -4.5261    33.4748  0.0  0.0  ?  ?  ?  ?  ?  .    505  HOH B   H2     1
+ATOM   1578 O   O    . HOH  B ?   506 .     4.2514     0.5590    23.7603  0.0  0.0  ?  ?  ?  ?  ?  .    506  HOH B    O     1
+ATOM   1579 H   H1   . HOH  B ?   506 .     4.0296    -0.3283    24.0429  0.0  0.0  ?  ?  ?  ?  ?  .    506  HOH B   H1     1
+ATOM   1580 H   H2   . HOH  B ?   506 .     3.7303     1.1284    24.3263  0.0  0.0  ?  ?  ?  ?  ?  .    506  HOH B   H2     1
+ATOM   1581 O   O    . HOH  B ?   507 .   -17.2591     2.7014    12.8620  0.0  0.0  ?  ?  ?  ?  ?  .    507  HOH B    O     1
+ATOM   1582 H   H1   . HOH  B ?   507 .   -17.6145     2.8044    11.9792  0.0  0.0  ?  ?  ?  ?  ?  .    507  HOH B   H1     1
+ATOM   1583 H   H2   . HOH  B ?   507 .   -17.8777     2.1195    13.3035  0.0  0.0  ?  ?  ?  ?  ?  .    507  HOH B   H2     1
+ATOM   1584 O   O    . HOH  B ?   508 .     6.2869    -7.2792    23.1528  0.0  0.0  ?  ?  ?  ?  ?  .    508  HOH B    O     1
+ATOM   1585 H   H1   . HOH  B ?   508 .     5.9169    -6.6642    22.5194  0.0  0.0  ?  ?  ?  ?  ?  .    508  HOH B   H1     1
+ATOM   1586 H   H2   . HOH  B ?   508 .     5.5852    -7.9105    23.3124  0.0  0.0  ?  ?  ?  ?  ?  .    508  HOH B   H2     1
+ATOM   1587 O   O    . HOH  B ?   509 .     0.8902     7.1988     8.7855  0.0  0.0  ?  ?  ?  ?  ?  .    509  HOH B    O     1
+ATOM   1588 H   H1   . HOH  B ?   509 .     1.7937     6.8975     8.6898  0.0  0.0  ?  ?  ?  ?  ?  .    509  HOH B   H1     1
+ATOM   1589 H   H2   . HOH  B ?   509 .     0.9472     8.1522     8.7221  0.0  0.0  ?  ?  ?  ?  ?  .    509  HOH B   H2     1
+ATOM   1590 O   O    . HOH  B ?   510 .     0.2607    -3.2742    36.1636  0.0  0.0  ?  ?  ?  ?  ?  .    510  HOH B    O     1
+ATOM   1591 H   H1   . HOH  B ?   510 .    -0.2109    -3.4604    35.3518  0.0  0.0  ?  ?  ?  ?  ?  .    510  HOH B   H1     1
+ATOM   1592 H   H2   . HOH  B ?   510 .    -0.4249    -3.1955    36.8269  0.0  0.0  ?  ?  ?  ?  ?  .    510  HOH B   H2     1
+ATOM   1593 O   O    . HOH  B ?   511 .     8.6398    12.8817    12.8036  0.0  0.0  ?  ?  ?  ?  ?  .    511  HOH B    O     1
+ATOM   1594 H   H1   . HOH  B ?   511 .     9.1574    13.3760    12.1680  0.0  0.0  ?  ?  ?  ?  ?  .    511  HOH B   H1     1
+ATOM   1595 H   H2   . HOH  B ?   511 .     8.5843    12.0003    12.4345  0.0  0.0  ?  ?  ?  ?  ?  .    511  HOH B   H2     1
+ATOM   1596 O   O    . HOH  B ?   512 .     0.7766   -10.2297    14.9126  0.0  0.0  ?  ?  ?  ?  ?  .    512  HOH B    O     1
+ATOM   1597 H   H1   . HOH  B ?   512 .     0.9148   -10.1981    15.8592  0.0  0.0  ?  ?  ?  ?  ?  .    512  HOH B   H1     1
+ATOM   1598 H   H2   . HOH  B ?   512 .     0.4141   -11.1009    14.7519  0.0  0.0  ?  ?  ?  ?  ?  .    512  HOH B   H2     1
+ATOM   1599 O   O    . HOH  B ?   513 .     3.6530    -6.7576    35.8123  0.0  0.0  ?  ?  ?  ?  ?  .    513  HOH B    O     1
+ATOM   1600 H   H1   . HOH  B ?   513 .     3.2770    -6.6494    34.9387  0.0  0.0  ?  ?  ?  ?  ?  .    513  HOH B   H1     1
+ATOM   1601 H   H2   . HOH  B ?   513 .     3.1179    -6.1978    36.3749  0.0  0.0  ?  ?  ?  ?  ?  .    513  HOH B   H2     1
+ATOM   1602 O   O    . HOH  B ?   514 .     6.2192   -10.1552    30.9225  0.0  0.0  ?  ?  ?  ?  ?  .    514  HOH B    O     1
+ATOM   1603 H   H1   . HOH  B ?   514 .     5.3231   -10.2457    30.5984  0.0  0.0  ?  ?  ?  ?  ?  .    514  HOH B   H1     1
+ATOM   1604 H   H2   . HOH  B ?   514 .     6.1546   -10.3352    31.8604  0.0  0.0  ?  ?  ?  ?  ?  .    514  HOH B   H2     1
+ATOM   1605 O   O    . HOH  B ?   515 .     6.9037     9.1155    18.9358  0.0  0.0  ?  ?  ?  ?  ?  .    515  HOH B    O     1
+ATOM   1606 H   H1   . HOH  B ?   515 .     6.1349     8.8243    18.4456  0.0  0.0  ?  ?  ?  ?  ?  .    515  HOH B   H1     1
+ATOM   1607 H   H2   . HOH  B ?   515 .     6.9105     8.5665    19.7199  0.0  0.0  ?  ?  ?  ?  ?  .    515  HOH B   H2     1
+ATOM   1608 O   O    . HOH  B ?   516 .     2.8520    -5.6364    18.1995  0.0  0.0  ?  ?  ?  ?  ?  .    516  HOH B    O     1
+ATOM   1609 H   H1   . HOH  B ?   516 .     3.1873    -5.1050    17.4774  0.0  0.0  ?  ?  ?  ?  ?  .    516  HOH B   H1     1
+ATOM   1610 H   H2   . HOH  B ?   516 .     3.5885    -6.1946    18.4488  0.0  0.0  ?  ?  ?  ?  ?  .    516  HOH B   H2     1
+ATOM   1611 O   O    . HOH  B ?   517 .     4.3857   -10.8023    27.6428  0.0  0.0  ?  ?  ?  ?  ?  .    517  HOH B    O     1
+ATOM   1612 H   H1   . HOH  B ?   517 .     5.3286   -10.9181    27.5255  0.0  0.0  ?  ?  ?  ?  ?  .    517  HOH B   H1     1
+ATOM   1613 H   H2   . HOH  B ?   517 .     4.2017    -9.9399    27.2704  0.0  0.0  ?  ?  ?  ?  ?  .    517  HOH B   H2     1
+ATOM   1614 O   O    . HOH  B ?   518 .     2.6479    12.9950    21.8617  0.0  0.0  ?  ?  ?  ?  ?  .    518  HOH B    O     1
+ATOM   1615 H   H1   . HOH  B ?   518 .     3.0815    12.6083    22.6224  0.0  0.0  ?  ?  ?  ?  ?  .    518  HOH B   H1     1
+ATOM   1616 H   H2   . HOH  B ?   518 .     3.3461    13.1006    21.2155  0.0  0.0  ?  ?  ?  ?  ?  .    518  HOH B   H2     1
+ATOM   1617 O   O    . HOH  B ?   519 .     5.6006    -2.9381    32.0847  0.0  0.0  ?  ?  ?  ?  ?  .    519  HOH B    O     1
+ATOM   1618 H   H1   . HOH  B ?   519 .     5.7040    -3.8882    32.1378  0.0  0.0  ?  ?  ?  ?  ?  .    519  HOH B   H1     1
+ATOM   1619 H   H2   . HOH  B ?   519 .     6.4766    -2.5916    32.2547  0.0  0.0  ?  ?  ?  ?  ?  .    519  HOH B   H2     1
+ATOM   1620 O   O    . HOH  B ?   520 .   -19.0348    -0.2796    18.8371  0.0  0.0  ?  ?  ?  ?  ?  .    520  HOH B    O     1
+ATOM   1621 H   H1   . HOH  B ?   520 .   -19.3773    -0.3242    19.7298  0.0  0.0  ?  ?  ?  ?  ?  .    520  HOH B   H1     1
+ATOM   1622 H   H2   . HOH  B ?   520 .   -18.4390     0.4695    18.8457  0.0  0.0  ?  ?  ?  ?  ?  .    520  HOH B   H2     1
+ATOM   1623 O   O    . HOH  B ?   521 .     5.5427     8.2798    14.3146  0.0  0.0  ?  ?  ?  ?  ?  .    521  HOH B    O     1
+ATOM   1624 H   H1   . HOH  B ?   521 .     4.8876     7.7508    14.7698  0.0  0.0  ?  ?  ?  ?  ?  .    521  HOH B   H1     1
+ATOM   1625 H   H2   . HOH  B ?   521 .     6.3146     7.7158    14.2653  0.0  0.0  ?  ?  ?  ?  ?  .    521  HOH B   H2     1
+ATOM   1626 O   O    . HOH  B ?   522 .    -3.6330    -1.4285    14.5340  0.0  0.0  ?  ?  ?  ?  ?  .    522  HOH B    O     1
+ATOM   1627 H   H1   . HOH  B ?   522 .    -4.2889    -1.9908    14.1219  0.0  0.0  ?  ?  ?  ?  ?  .    522  HOH B   H1     1
+ATOM   1628 H   H2   . HOH  B ?   522 .    -2.7968    -1.7445    14.1919  0.0  0.0  ?  ?  ?  ?  ?  .    522  HOH B   H2     1
+ATOM   1629 O   O    . HOH  B ?   523 .    -1.9436    14.4844    11.9317  0.0  0.0  ?  ?  ?  ?  ?  .    523  HOH B    O     1
+ATOM   1630 H   H1   . HOH  B ?   523 .    -1.1689    13.9222    11.9404  0.0  0.0  ?  ?  ?  ?  ?  .    523  HOH B   H1     1
+ATOM   1631 H   H2   . HOH  B ?   523 .    -2.6764    13.8855    12.0746  0.0  0.0  ?  ?  ?  ?  ?  .    523  HOH B   H2     1
+ATOM   1632 O   O    . HOH  B ?   524 .   -15.7046    15.2682    11.3218  0.0  0.0  ?  ?  ?  ?  ?  .    524  HOH B    O     1
+ATOM   1633 H   H1   . HOH  B ?   524 .   -15.9635    15.9773    11.9104  0.0  0.0  ?  ?  ?  ?  ?  .    524  HOH B   H1     1
+ATOM   1634 H   H2   . HOH  B ?   524 .   -16.3858    14.6047    11.4311  0.0  0.0  ?  ?  ?  ?  ?  .    524  HOH B   H2     1
+ATOM   1635 O   O    . HOH  B ?   525 .     2.7511    11.4585    16.0706  0.0  0.0  ?  ?  ?  ?  ?  .    525  HOH B    O     1
+ATOM   1636 H   H1   . HOH  B ?   525 .     2.5498    12.3018    15.6649  0.0  0.0  ?  ?  ?  ?  ?  .    525  HOH B   H1     1
+ATOM   1637 H   H2   . HOH  B ?   525 .     2.3168    10.8138    15.5121  0.0  0.0  ?  ?  ?  ?  ?  .    525  HOH B   H2     1
+ATOM   1638 O   O    . HOH  B ?   526 .     4.9421    15.5433    22.1178  0.0  0.0  ?  ?  ?  ?  ?  .    526  HOH B    O     1
+ATOM   1639 H   H1   . HOH  B ?   526 .     4.8731    14.7968    21.5227  0.0  0.0  ?  ?  ?  ?  ?  .    526  HOH B   H1     1
+ATOM   1640 H   H2   . HOH  B ?   526 .     4.0491    15.6819    22.4334  0.0  0.0  ?  ?  ?  ?  ?  .    526  HOH B   H2     1
+ATOM   1641 O   O    . HOH  B ?   527 .   -19.2312    -5.8387    15.0657  0.0  0.0  ?  ?  ?  ?  ?  .    527  HOH B    O     1
+ATOM   1642 H   H1   . HOH  B ?   527 .   -18.7196    -6.6026    14.7994  0.0  0.0  ?  ?  ?  ?  ?  .    527  HOH B   H1     1
+ATOM   1643 H   H2   . HOH  B ?   527 .   -19.2794    -5.2959    14.2787  0.0  0.0  ?  ?  ?  ?  ?  .    527  HOH B   H2     1
+ATOM   1644 O   O    . HOH  B ?   528 .   -13.7497   -10.2985    20.9345  0.0  0.0  ?  ?  ?  ?  ?  .    528  HOH B    O     1
+ATOM   1645 H   H1   . HOH  B ?   528 .   -12.7997   -10.1862    20.9019  0.0  0.0  ?  ?  ?  ?  ?  .    528  HOH B   H1     1
+ATOM   1646 H   H2   . HOH  B ?   528 .   -14.0914    -9.6236    20.3480  0.0  0.0  ?  ?  ?  ?  ?  .    528  HOH B   H2     1
+ATOM   1647 O   O    . HOH  B ?   529 .     0.5311     0.4216    34.3658  0.0  0.0  ?  ?  ?  ?  ?  .    529  HOH B    O     1
+ATOM   1648 H   H1   . HOH  B ?   529 .     0.9488    -0.1564    35.0043  0.0  0.0  ?  ?  ?  ?  ?  .    529  HOH B   H1     1
+ATOM   1649 H   H2   . HOH  B ?   529 .     1.2097     0.5862    33.7111  0.0  0.0  ?  ?  ?  ?  ?  .    529  HOH B   H2     1
+ATOM   1650 O   O    . HOH  B ?   530 .    -7.7848    -6.3903     7.2695  0.0  0.0  ?  ?  ?  ?  ?  .    530  HOH B    O     1
+ATOM   1651 H   H1   . HOH  B ?   530 .    -8.7268    -6.2800     7.3985  0.0  0.0  ?  ?  ?  ?  ?  .    530  HOH B   H1     1
+ATOM   1652 H   H2   . HOH  B ?   530 .    -7.7066    -6.7951     6.4056  0.0  0.0  ?  ?  ?  ?  ?  .    530  HOH B   H2     1
+ATOM   1653 O   O    . HOH  B ?   531 .     4.3109    -9.1163    23.2894  0.0  0.0  ?  ?  ?  ?  ?  .    531  HOH B    O     1
+ATOM   1654 H   H1   . HOH  B ?   531 .     4.4204    -9.4139    22.3863  0.0  0.0  ?  ?  ?  ?  ?  .    531  HOH B   H1     1
+ATOM   1655 H   H2   . HOH  B ?   531 .     3.9083    -9.8588    23.7396  0.0  0.0  ?  ?  ?  ?  ?  .    531  HOH B   H2     1
+ATOM   1656 O   O    . HOH  B ?   532 .   -11.0825    -7.4741    26.9467  0.0  0.0  ?  ?  ?  ?  ?  .    532  HOH B    O     1
+ATOM   1657 H   H1   . HOH  B ?   532 .   -10.8429    -7.4565    27.8733  0.0  0.0  ?  ?  ?  ?  ?  .    532  HOH B   H1     1
+ATOM   1658 H   H2   . HOH  B ?   532 .   -11.7112    -8.1923    26.8750  0.0  0.0  ?  ?  ?  ?  ?  .    532  HOH B   H2     1
+ATOM   1659 O   O    . HOH  B ?   533 .     7.6693    -6.4226    34.2422  0.0  0.0  ?  ?  ?  ?  ?  .    533  HOH B    O     1
+ATOM   1660 H   H1   . HOH  B ?   533 .     8.5324    -6.3310    33.8387  0.0  0.0  ?  ?  ?  ?  ?  .    533  HOH B   H1     1
+ATOM   1661 H   H2   . HOH  B ?   533 .     7.0556    -6.1460    33.5616  0.0  0.0  ?  ?  ?  ?  ?  .    533  HOH B   H2     1
+ATOM   1662 O   O    . HOH  B ?   534 .     0.8635    -9.9081    17.7511  0.0  0.0  ?  ?  ?  ?  ?  .    534  HOH B    O     1
+ATOM   1663 H   H1   . HOH  B ?   534 .     0.4513   -10.2239    18.5553  0.0  0.0  ?  ?  ?  ?  ?  .    534  HOH B   H1     1
+ATOM   1664 H   H2   . HOH  B ?   534 .     0.6729    -8.9702    17.7361  0.0  0.0  ?  ?  ?  ?  ?  .    534  HOH B   H2     1
+ATOM   1665 O   O    . HOH  B ?   535 .     1.2320    -5.1113    22.9615  0.0  0.0  ?  ?  ?  ?  ?  .    535  HOH B    O     1
+ATOM   1666 H   H1   . HOH  B ?   535 .     0.4835    -4.5367    23.1224  0.0  0.0  ?  ?  ?  ?  ?  .    535  HOH B   H1     1
+ATOM   1667 H   H2   . HOH  B ?   535 .     1.2353    -5.2411    22.0131  0.0  0.0  ?  ?  ?  ?  ?  .    535  HOH B   H2     1
+ATOM   1668 O   O    . HOH  B ?   536 .    -2.1718    -0.6253    36.4934  0.0  0.0  ?  ?  ?  ?  ?  .    536  HOH B    O     1
+ATOM   1669 H   H1   . HOH  B ?   536 .    -2.7601     0.0401    36.8504  0.0  0.0  ?  ?  ?  ?  ?  .    536  HOH B   H1     1
+ATOM   1670 H   H2   . HOH  B ?   536 .    -2.2770    -0.5544    35.5446  0.0  0.0  ?  ?  ?  ?  ?  .    536  HOH B   H2     1
+ATOM   1671 O   O    . HOH  B ?   537 .     8.1834    -9.0102    15.5810  0.0  0.0  ?  ?  ?  ?  ?  .    537  HOH B    O     1
+ATOM   1672 H   H1   . HOH  B ?   537 .     7.5867    -9.4294    16.2011  0.0  0.0  ?  ?  ?  ?  ?  .    537  HOH B   H1     1
+ATOM   1673 H   H2   . HOH  B ?   537 .     7.7595    -9.1182    14.7296  0.0  0.0  ?  ?  ?  ?  ?  .    537  HOH B   H2     1
+ATOM   1674 O   O    . HOH  B ?   538 .   -15.8405     7.1928    23.0442  0.0  0.0  ?  ?  ?  ?  ?  .    538  HOH B    O     1
+ATOM   1675 H   H1   . HOH  B ?   538 .   -16.6858     7.4272    22.6611  0.0  0.0  ?  ?  ?  ?  ?  .    538  HOH B   H1     1
+ATOM   1676 H   H2   . HOH  B ?   538 .   -15.9673     7.2968    23.9873  0.0  0.0  ?  ?  ?  ?  ?  .    538  HOH B   H2     1
+ATOM   1677 O   O    . HOH  B ?   539 .     2.9242     2.2026    25.5389  0.0  0.0  ?  ?  ?  ?  ?  .    539  HOH B    O     1
+ATOM   1678 H   H1   . HOH  B ?   539 .     2.8384     1.8902    26.4396  0.0  0.0  ?  ?  ?  ?  ?  .    539  HOH B   H1     1
+ATOM   1679 H   H2   . HOH  B ?   539 .     3.3285     3.0663    25.6220  0.0  0.0  ?  ?  ?  ?  ?  .    539  HOH B   H2     1
+ATOM   1680 O   O    . HOH  B ?   540 .   -17.3856    -6.4541    29.3005  0.0  0.0  ?  ?  ?  ?  ?  .    540  HOH B    O     1
+ATOM   1681 H   H1   . HOH  B ?   540 .   -18.0494    -6.6586    28.6419  0.0  0.0  ?  ?  ?  ?  ?  .    540  HOH B   H1     1
+ATOM   1682 H   H2   . HOH  B ?   540 .   -16.7449    -5.9153    28.8362  0.0  0.0  ?  ?  ?  ?  ?  .    540  HOH B   H2     1
+ATOM   1683 O   O    . HOH  B ?   541 .     9.2986    10.9612    30.6759  0.0  0.0  ?  ?  ?  ?  ?  .    541  HOH B    O     1
+ATOM   1684 H   H1   . HOH  B ?   541 .    10.0400    10.4525    30.3476  0.0  0.0  ?  ?  ?  ?  ?  .    541  HOH B   H1     1
+ATOM   1685 H   H2   . HOH  B ?   541 .     8.6050    10.8174    30.0321  0.0  0.0  ?  ?  ?  ?  ?  .    541  HOH B   H2     1
+ATOM   1686 O   O    . HOH  B ?   542 .     2.8334    19.7650    14.0660  0.0  0.0  ?  ?  ?  ?  ?  .    542  HOH B    O     1
+ATOM   1687 H   H1   . HOH  B ?   542 .     2.0381    19.7236    14.5971  0.0  0.0  ?  ?  ?  ?  ?  .    542  HOH B   H1     1
+ATOM   1688 H   H2   . HOH  B ?   542 .     3.3627    19.0270    14.3685  0.0  0.0  ?  ?  ?  ?  ?  .    542  HOH B   H2     1
+ATOM   1689 O   O    . HOH  B ?   543 .    10.5043    -1.3154    13.7503  0.0  0.0  ?  ?  ?  ?  ?  .    543  HOH B    O     1
+ATOM   1690 H   H1   . HOH  B ?   543 .     9.5664    -1.2565    13.9322  0.0  0.0  ?  ?  ?  ?  ?  .    543  HOH B   H1     1
+ATOM   1691 H   H2   . HOH  B ?   543 .    10.5751    -1.9831    13.0682  0.0  0.0  ?  ?  ?  ?  ?  .    543  HOH B   H2     1
+ATOM   1692 O   O    . HOH  B ?   544 .    -7.8964    -3.1228    18.8728  0.0  0.0  ?  ?  ?  ?  ?  .    544  HOH B    O     1
+ATOM   1693 H   H1   . HOH  B ?   544 .    -7.4796    -3.1730    18.0126  0.0  0.0  ?  ?  ?  ?  ?  .    544  HOH B   H1     1
+ATOM   1694 H   H2   . HOH  B ?   544 .    -7.9130    -4.0276    19.1847  0.0  0.0  ?  ?  ?  ?  ?  .    544  HOH B   H2     1
+ATOM   1695 O   O    . HOH  B ?   545 .     1.0647     0.0017    18.7319  0.0  0.0  ?  ?  ?  ?  ?  .    545  HOH B    O     1
+ATOM   1696 H   H1   . HOH  B ?   545 .     0.1879    -0.0406    18.3501  0.0  0.0  ?  ?  ?  ?  ?  .    545  HOH B   H1     1
+ATOM   1697 H   H2   . HOH  B ?   545 .     1.6193     0.3290    18.0238  0.0  0.0  ?  ?  ?  ?  ?  .    545  HOH B   H2     1
+ATOM   1698 O   O    . HOH  B ?   546 .     7.7961    -1.3946    25.2162  0.0  0.0  ?  ?  ?  ?  ?  .    546  HOH B    O     1
+ATOM   1699 H   H1   . HOH  B ?   546 .     8.6547    -1.8177    25.2141  0.0  0.0  ?  ?  ?  ?  ?  .    546  HOH B   H1     1
+ATOM   1700 H   H2   . HOH  B ?   546 .     7.2968    -1.8681    25.8815  0.0  0.0  ?  ?  ?  ?  ?  .    546  HOH B   H2     1
+ATOM   1701 O   O    . HOH  B ?   547 .     4.4533    10.6063    35.9555  0.0  0.0  ?  ?  ?  ?  ?  .    547  HOH B    O     1
+ATOM   1702 H   H1   . HOH  B ?   547 .     4.1723    10.3730    35.0707  0.0  0.0  ?  ?  ?  ?  ?  .    547  HOH B   H1     1
+ATOM   1703 H   H2   . HOH  B ?   547 .     5.2229    11.1602    35.8246  0.0  0.0  ?  ?  ?  ?  ?  .    547  HOH B   H2     1
+ATOM   1704 O   O    . HOH  B ?   548 .   -17.4324    -1.9581    15.7159  0.0  0.0  ?  ?  ?  ?  ?  .    548  HOH B    O     1
+ATOM   1705 H   H1   . HOH  B ?   548 .   -16.8197    -1.4987    16.2901  0.0  0.0  ?  ?  ?  ?  ?  .    548  HOH B   H1     1
+ATOM   1706 H   H2   . HOH  B ?   548 .   -18.1342    -1.3263    15.5592  0.0  0.0  ?  ?  ?  ?  ?  .    548  HOH B   H2     1
+ATOM   1707 O   O    . HOH  B ?   549 .   -18.5627    -2.1134    24.9662  0.0  0.0  ?  ?  ?  ?  ?  .    549  HOH B    O     1
+ATOM   1708 H   H1   . HOH  B ?   549 .   -17.7363    -1.9081    25.4034  0.0  0.0  ?  ?  ?  ?  ?  .    549  HOH B   H1     1
+ATOM   1709 H   H2   . HOH  B ?   549 .   -19.2308    -1.9707    25.6367  0.0  0.0  ?  ?  ?  ?  ?  .    549  HOH B   H2     1
+ATOM   1710 O   O    . HOH  B ?   550 .     7.1029    -4.5374    19.6181  0.0  0.0  ?  ?  ?  ?  ?  .    550  HOH B    O     1
+ATOM   1711 H   H1   . HOH  B ?   550 .     7.2747    -5.3326    19.1136  0.0  0.0  ?  ?  ?  ?  ?  .    550  HOH B   H1     1
+ATOM   1712 H   H2   . HOH  B ?   550 .     7.0543    -3.8425    18.9616  0.0  0.0  ?  ?  ?  ?  ?  .    550  HOH B   H2     1
+ATOM   1713 O   O    . HOH  B ?   551 .   -14.6012    -7.3050    10.0461  0.0  0.0  ?  ?  ?  ?  ?  .    551  HOH B    O     1
+ATOM   1714 H   H1   . HOH  B ?   551 .   -14.9126    -6.5643    10.5663  0.0  0.0  ?  ?  ?  ?  ?  .    551  HOH B   H1     1
+ATOM   1715 H   H2   . HOH  B ?   551 .   -15.3419    -7.5316     9.4838  0.0  0.0  ?  ?  ?  ?  ?  .    551  HOH B   H2     1
+ATOM   1716 O   O    . HOH  B ?   552 .     0.2976    -7.5549    14.8915  0.0  0.0  ?  ?  ?  ?  ?  .    552  HOH B    O     1
+ATOM   1717 H   H1   . HOH  B ?   552 .     0.5218    -8.4789    14.7813  0.0  0.0  ?  ?  ?  ?  ?  .    552  HOH B   H1     1
+ATOM   1718 H   H2   . HOH  B ?   552 .    -0.6522    -7.5508    15.0103  0.0  0.0  ?  ?  ?  ?  ?  .    552  HOH B   H2     1
+ATOM   1719 O   O    . HOH  B ?   553 .    -2.8102    18.8906    17.0213  0.0  0.0  ?  ?  ?  ?  ?  .    553  HOH B    O     1
+ATOM   1720 H   H1   . HOH  B ?   553 .    -3.3979    18.9252    17.7760  0.0  0.0  ?  ?  ?  ?  ?  .    553  HOH B   H1     1
+ATOM   1721 H   H2   . HOH  B ?   553 .    -3.3333    19.2277    16.2941  0.0  0.0  ?  ?  ?  ?  ?  .    553  HOH B   H2     1
+ATOM   1722 O   O    . HOH  B ?   554 .   -14.5298    -1.3021    12.6304  0.0  0.0  ?  ?  ?  ?  ?  .    554  HOH B    O     1
+ATOM   1723 H   H1   . HOH  B ?   554 .   -14.6677    -0.7392    13.3922  0.0  0.0  ?  ?  ?  ?  ?  .    554  HOH B   H1     1
+ATOM   1724 H   H2   . HOH  B ?   554 .   -14.0303    -0.7606    12.0192  0.0  0.0  ?  ?  ?  ?  ?  .    554  HOH B   H2     1
+ATOM   1725 O   O    . HOH  B ?   555 .     0.0196    16.4331    27.5603  0.0  0.0  ?  ?  ?  ?  ?  .    555  HOH B    O     1
+ATOM   1726 H   H1   . HOH  B ?   555 .     0.6462    15.7856    27.2374  0.0  0.0  ?  ?  ?  ?  ?  .    555  HOH B   H1     1
+ATOM   1727 H   H2   . HOH  B ?   555 .     0.2235    17.2296    27.0702  0.0  0.0  ?  ?  ?  ?  ?  .    555  HOH B   H2     1
+ATOM   1728 O   O    . HOH  B ?   556 .     5.6254    16.8334    27.8426  0.0  0.0  ?  ?  ?  ?  ?  .    556  HOH B    O     1
+ATOM   1729 H   H1   . HOH  B ?   556 .     5.0946    16.0683    27.6209  0.0  0.0  ?  ?  ?  ?  ?  .    556  HOH B   H1     1
+ATOM   1730 H   H2   . HOH  B ?   556 .     5.1145    17.5792    27.5281  0.0  0.0  ?  ?  ?  ?  ?  .    556  HOH B   H2     1
+ATOM   1731 O   O    . HOH  B ?   557 .    -4.3260     4.9030     6.6905  0.0  0.0  ?  ?  ?  ?  ?  .    557  HOH B    O     1
+ATOM   1732 H   H1   . HOH  B ?   557 .    -4.7815     4.0614     6.6704  0.0  0.0  ?  ?  ?  ?  ?  .    557  HOH B   H1     1
+ATOM   1733 H   H2   . HOH  B ?   557 .    -3.4660     4.7195     6.3123  0.0  0.0  ?  ?  ?  ?  ?  .    557  HOH B   H2     1
+ATOM   1734 O   O    . HOH  B ?   558 .     1.6511    -2.6279    15.8698  0.0  0.0  ?  ?  ?  ?  ?  .    558  HOH B    O     1
+ATOM   1735 H   H1   . HOH  B ?   558 .     2.3025    -3.2993    15.6669  0.0  0.0  ?  ?  ?  ?  ?  .    558  HOH B   H1     1
+ATOM   1736 H   H2   . HOH  B ?   558 .     1.5786    -2.1132    15.0661  0.0  0.0  ?  ?  ?  ?  ?  .    558  HOH B   H2     1
+ATOM   1737 O   O    . HOH  B ?   559 .     3.3792     0.6529    14.4795  0.0  0.0  ?  ?  ?  ?  ?  .    559  HOH B    O     1
+ATOM   1738 H   H1   . HOH  B ?   559 .     4.2220     0.4885    14.9023  0.0  0.0  ?  ?  ?  ?  ?  .    559  HOH B   H1     1
+ATOM   1739 H   H2   . HOH  B ?   559 .     3.5427     1.3964    13.8993  0.0  0.0  ?  ?  ?  ?  ?  .    559  HOH B   H2     1
+ATOM   1740 O   O    . HOH  B ?   560 .    -0.6094    15.6665    23.2339  0.0  0.0  ?  ?  ?  ?  ?  .    560  HOH B    O     1
+ATOM   1741 H   H1   . HOH  B ?   560 .    -0.9239    16.5175    23.5391  0.0  0.0  ?  ?  ?  ?  ?  .    560  HOH B   H1     1
+ATOM   1742 H   H2   . HOH  B ?   560 .    -0.7679    15.0744    23.9691  0.0  0.0  ?  ?  ?  ?  ?  .    560  HOH B   H2     1
+ATOM   1743 O   O    . HOH  B ?   561 .     7.0373    -2.6203    17.5624  0.0  0.0  ?  ?  ?  ?  ?  .    561  HOH B    O     1
+ATOM   1744 H   H1   . HOH  B ?   561 .     6.6636    -1.8309    17.9542  0.0  0.0  ?  ?  ?  ?  ?  .    561  HOH B   H1     1
+ATOM   1745 H   H2   . HOH  B ?   561 .     6.8461    -2.5381    16.6281  0.0  0.0  ?  ?  ?  ?  ?  .    561  HOH B   H2     1
+ATOM   1746 O   O    . HOH  B ?   562 .     4.4079    -4.2616     7.6221  0.0  0.0  ?  ?  ?  ?  ?  .    562  HOH B    O     1
+ATOM   1747 H   H1   . HOH  B ?   562 .     4.9124    -4.4558     6.8321  0.0  0.0  ?  ?  ?  ?  ?  .    562  HOH B   H1     1
+ATOM   1748 H   H2   . HOH  B ?   562 .     5.0310    -4.3777     8.3394  0.0  0.0  ?  ?  ?  ?  ?  .    562  HOH B   H2     1
+ATOM   1749 O   O    . HOH  B ?   563 .     6.0032     6.9023    26.5083  0.0  0.0  ?  ?  ?  ?  ?  .    563  HOH B    O     1
+ATOM   1750 H   H1   . HOH  B ?   563 .     5.3392     7.4164    26.9677  0.0  0.0  ?  ?  ?  ?  ?  .    563  HOH B   H1     1
+ATOM   1751 H   H2   . HOH  B ?   563 .     6.7428     7.5015    26.4069  0.0  0.0  ?  ?  ?  ?  ?  .    563  HOH B   H2     1
+ATOM   1752 O   O    . HOH  B ?   564 .     1.4994    -5.4780    13.5470  0.0  0.0  ?  ?  ?  ?  ?  .    564  HOH B    O     1
+ATOM   1753 H   H1   . HOH  B ?   564 .     1.2357    -6.2180    14.0939  0.0  0.0  ?  ?  ?  ?  ?  .    564  HOH B   H1     1
+ATOM   1754 H   H2   . HOH  B ?   564 .     2.2932    -5.7778    13.1041  0.0  0.0  ?  ?  ?  ?  ?  .    564  HOH B   H2     1
+ATOM   1755 O   O    . HOH  B ?   565 .   -16.1561     5.8887    28.6933  0.0  0.0  ?  ?  ?  ?  ?  .    565  HOH B    O     1
+ATOM   1756 H   H1   . HOH  B ?   565 .   -16.9904     6.1990    28.3414  0.0  0.0  ?  ?  ?  ?  ?  .    565  HOH B   H1     1
+ATOM   1757 H   H2   . HOH  B ?   565 .   -15.5740     6.6463    28.6341  0.0  0.0  ?  ?  ?  ?  ?  .    565  HOH B   H2     1
+ATOM   1758 O   O    . HOH  B ?   566 .     2.5399    13.8301    14.6539  0.0  0.0  ?  ?  ?  ?  ?  .    566  HOH B    O     1
+ATOM   1759 H   H1   . HOH  B ?   566 .     1.9419    14.5516    14.4584  0.0  0.0  ?  ?  ?  ?  ?  .    566  HOH B   H1     1
+ATOM   1760 H   H2   . HOH  B ?   566 .     2.5327    13.2914    13.8627  0.0  0.0  ?  ?  ?  ?  ?  .    566  HOH B   H2     1
+ATOM   1761 O   O    . HOH  B ?   567 .    -5.9094    -7.8498    18.4832  0.0  0.0  ?  ?  ?  ?  ?  .    567  HOH B    O     1
+ATOM   1762 H   H1   . HOH  B ?   567 .    -5.0673    -8.2183    18.2161  0.0  0.0  ?  ?  ?  ?  ?  .    567  HOH B   H1     1
+ATOM   1763 H   H2   . HOH  B ?   567 .    -6.5400    -8.5519    18.3235  0.0  0.0  ?  ?  ?  ?  ?  .    567  HOH B   H2     1
+ATOM   1764 O   O    . HOH  B ?   568 .   -17.7929    -4.4895    21.2501  0.0  0.0  ?  ?  ?  ?  ?  .    568  HOH B    O     1
+ATOM   1765 H   H1   . HOH  B ?   568 .   -18.6667    -4.4068    21.6320  0.0  0.0  ?  ?  ?  ?  ?  .    568  HOH B   H1     1
+ATOM   1766 H   H2   . HOH  B ?   568 .   -17.6433    -3.6528    20.8099  0.0  0.0  ?  ?  ?  ?  ?  .    568  HOH B   H2     1
+ATOM   1767 O   O    . HOH  B ?   569 .   -19.3461     8.0931    14.7057  0.0  0.0  ?  ?  ?  ?  ?  .    569  HOH B    O     1
+ATOM   1768 H   H1   . HOH  B ?   569 .   -19.4773     9.0411    14.6874  0.0  0.0  ?  ?  ?  ?  ?  .    569  HOH B   H1     1
+ATOM   1769 H   H2   . HOH  B ?   569 .   -18.9135     7.9269    15.5432  0.0  0.0  ?  ?  ?  ?  ?  .    569  HOH B   H2     1
+ATOM   1770 O   O    . HOH  B ?   570 .    -9.9206     6.7053    27.4367  0.0  0.0  ?  ?  ?  ?  ?  .    570  HOH B    O     1
+ATOM   1771 H   H1   . HOH  B ?   570 .   -10.5048     6.7212    26.6787  0.0  0.0  ?  ?  ?  ?  ?  .    570  HOH B   H1     1
+ATOM   1772 H   H2   . HOH  B ?   570 .    -9.9844     5.8103    27.7701  0.0  0.0  ?  ?  ?  ?  ?  .    570  HOH B   H2     1
+ATOM   1773 O   O    . HOH  B ?   571 .     4.9494     2.7237    17.6561  0.0  0.0  ?  ?  ?  ?  ?  .    571  HOH B    O     1
+ATOM   1774 H   H1   . HOH  B ?   571 .     4.3373     2.9249    18.3640  0.0  0.0  ?  ?  ?  ?  ?  .    571  HOH B   H1     1
+ATOM   1775 H   H2   . HOH  B ?   571 .     5.7728     2.5226    18.1007  0.0  0.0  ?  ?  ?  ?  ?  .    571  HOH B   H2     1
+ATOM   1776 O   O    . HOH  B ?   572 .     7.1837    16.6462    21.0252  0.0  0.0  ?  ?  ?  ?  ?  .    572  HOH B    O     1
+ATOM   1777 H   H1   . HOH  B ?   572 .     6.4276    16.3304    21.5200  0.0  0.0  ?  ?  ?  ?  ?  .    572  HOH B   H1     1
+ATOM   1778 H   H2   . HOH  B ?   572 .     7.9288    16.5044    21.6090  0.0  0.0  ?  ?  ?  ?  ?  .    572  HOH B   H2     1
+ATOM   1779 O   O    . HOH  B ?   573 .     4.5662    -8.9213    13.3247  0.0  0.0  ?  ?  ?  ?  ?  .    573  HOH B    O     1
+ATOM   1780 H   H1   . HOH  B ?   573 .     4.1341    -9.6183    12.8311  0.0  0.0  ?  ?  ?  ?  ?  .    573  HOH B   H1     1
+ATOM   1781 H   H2   . HOH  B ?   573 .     5.4836    -9.1911    13.3679  0.0  0.0  ?  ?  ?  ?  ?  .    573  HOH B   H2     1
+ATOM   1782 O   O    . HOH  B ?   574 .     7.6756     2.0077    10.3930  0.0  0.0  ?  ?  ?  ?  ?  .    574  HOH B    O     1
+ATOM   1783 H   H1   . HOH  B ?   574 .     7.4133     1.9628    11.3125  0.0  0.0  ?  ?  ?  ?  ?  .    574  HOH B   H1     1
+ATOM   1784 H   H2   . HOH  B ?   574 .     8.0337     2.8892    10.2883  0.0  0.0  ?  ?  ?  ?  ?  .    574  HOH B   H2     1
+ATOM   1785 O   O    . HOH  B ?   575 .   -14.9415     2.7650    23.8502  0.0  0.0  ?  ?  ?  ?  ?  .    575  HOH B    O     1
+ATOM   1786 H   H1   . HOH  B ?   575 .   -14.0911     3.1158    24.1149  0.0  0.0  ?  ?  ?  ?  ?  .    575  HOH B   H1     1
+ATOM   1787 H   H2   . HOH  B ?   575 .   -15.5678     3.4485    24.0888  0.0  0.0  ?  ?  ?  ?  ?  .    575  HOH B   H2     1
+ATOM   1788 O   O    . HOH  B ?   576 .     1.7423     3.8631    37.3312  0.0  0.0  ?  ?  ?  ?  ?  .    576  HOH B    O     1
+ATOM   1789 H   H1   . HOH  B ?   576 .     2.3839     4.4867    36.9911  0.0  0.0  ?  ?  ?  ?  ?  .    576  HOH B   H1     1
+ATOM   1790 H   H2   . HOH  B ?   576 .     1.0143     4.4075    37.6311  0.0  0.0  ?  ?  ?  ?  ?  .    576  HOH B   H2     1
+ATOM   1791 O   O    . HOH  B ?   577 .     4.3785    -6.8659    15.3183  0.0  0.0  ?  ?  ?  ?  ?  .    577  HOH B    O     1
+ATOM   1792 H   H1   . HOH  B ?   577 .     4.2937    -7.6488    14.7742  0.0  0.0  ?  ?  ?  ?  ?  .    577  HOH B   H1     1
+ATOM   1793 H   H2   . HOH  B ?   577 .     5.3227    -6.7350    15.4050  0.0  0.0  ?  ?  ?  ?  ?  .    577  HOH B   H2     1
+ATOM   1794 O   O    . HOH  B ?   578 .     6.2125     5.0704     7.2118  0.0  0.0  ?  ?  ?  ?  ?  .    578  HOH B    O     1
+ATOM   1795 H   H1   . HOH  B ?   578 .     5.9984     4.2591     7.6724  0.0  0.0  ?  ?  ?  ?  ?  .    578  HOH B   H1     1
+ATOM   1796 H   H2   . HOH  B ?   578 .     5.5846     5.1098     6.4904  0.0  0.0  ?  ?  ?  ?  ?  .    578  HOH B   H2     1
+ATOM   1797 O   O    . HOH  B ?   579 .     1.1061    -5.5028    20.2985  0.0  0.0  ?  ?  ?  ?  ?  .    579  HOH B    O     1
+ATOM   1798 H   H1   . HOH  B ?   579 .     0.4361    -4.9086    19.9604  0.0  0.0  ?  ?  ?  ?  ?  .    579  HOH B   H1     1
+ATOM   1799 H   H2   . HOH  B ?   579 .     1.7690    -5.5343    19.6088  0.0  0.0  ?  ?  ?  ?  ?  .    579  HOH B   H2     1
+ATOM   1800 O   O    . HOH  B ?   580 .   -13.9782    -1.7155     7.9235  0.0  0.0  ?  ?  ?  ?  ?  .    580  HOH B    O     1
+ATOM   1801 H   H1   . HOH  B ?   580 .   -14.4355    -0.9505     8.2726  0.0  0.0  ?  ?  ?  ?  ?  .    580  HOH B   H1     1
+ATOM   1802 H   H2   . HOH  B ?   580 .   -13.1859    -1.7853     8.4560  0.0  0.0  ?  ?  ?  ?  ?  .    580  HOH B   H2     1
+ATOM   1803 O   O    . HOH  B ?   581 .     5.9088     1.1064    15.5709  0.0  0.0  ?  ?  ?  ?  ?  .    581  HOH B    O     1
+ATOM   1804 H   H1   . HOH  B ?   581 .     5.5340     1.5734    16.3177  0.0  0.0  ?  ?  ?  ?  ?  .    581  HOH B   H1     1
+ATOM   1805 H   H2   . HOH  B ?   581 .     6.8350     1.0063    15.7908  0.0  0.0  ?  ?  ?  ?  ?  .    581  HOH B   H2     1
+ATOM   1806 O   O    . HOH  B ?   582 .     6.9725    -5.8988    15.4410  0.0  0.0  ?  ?  ?  ?  ?  .    582  HOH B    O     1
+ATOM   1807 H   H1   . HOH  B ?   582 .     6.8388    -4.9576    15.3287  0.0  0.0  ?  ?  ?  ?  ?  .    582  HOH B   H1     1
+ATOM   1808 H   H2   . HOH  B ?   582 .     7.3531    -6.1878    14.6116  0.0  0.0  ?  ?  ?  ?  ?  .    582  HOH B   H2     1
+ATOM   1809 O   O    . HOH  B ?   583 .     3.2657    -1.6905    31.3758  0.0  0.0  ?  ?  ?  ?  ?  .    583  HOH B    O     1
+ATOM   1810 H   H1   . HOH  B ?   583 .     2.6665    -2.4030    31.1531  0.0  0.0  ?  ?  ?  ?  ?  .    583  HOH B   H1     1
+ATOM   1811 H   H2   . HOH  B ?   583 .     4.0473    -2.1301    31.7106  0.0  0.0  ?  ?  ?  ?  ?  .    583  HOH B   H2     1
+ATOM   1812 O   O    . HOH  B ?   584 .    -4.0138     6.3687     8.9234  0.0  0.0  ?  ?  ?  ?  ?  .    584  HOH B    O     1
+ATOM   1813 H   H1   . HOH  B ?   584 .    -4.2558     5.8589     8.1502  0.0  0.0  ?  ?  ?  ?  ?  .    584  HOH B   H1     1
+ATOM   1814 H   H2   . HOH  B ?   584 .    -3.7417     7.2179     8.5754  0.0  0.0  ?  ?  ?  ?  ?  .    584  HOH B   H2     1
+ATOM   1815 O   O    . HOH  B ?   585 .     2.6049   -11.3581    20.2890  0.0  0.0  ?  ?  ?  ?  ?  .    585  HOH B    O     1
+ATOM   1816 H   H1   . HOH  B ?   585 .     3.0782   -12.1014    19.9152  0.0  0.0  ?  ?  ?  ?  ?  .    585  HOH B   H1     1
+ATOM   1817 H   H2   . HOH  B ?   585 .     3.2864   -10.7177    20.4931  0.0  0.0  ?  ?  ?  ?  ?  .    585  HOH B   H2     1
+ATOM   1818 O   O    . HOH  B ?   586 .   -11.4393     7.9298    12.4257  0.0  0.0  ?  ?  ?  ?  ?  .    586  HOH B    O     1
+ATOM   1819 H   H1   . HOH  B ?   586 .   -11.8533     7.1638    12.8233  0.0  0.0  ?  ?  ?  ?  ?  .    586  HOH B   H1     1
+ATOM   1820 H   H2   . HOH  B ?   586 .   -12.0038     8.1502    11.6848  0.0  0.0  ?  ?  ?  ?  ?  .    586  HOH B   H2     1
+ATOM   1821 O   O    . HOH  B ?   587 .   -19.7971     0.9951    11.0075  0.0  0.0  ?  ?  ?  ?  ?  .    587  HOH B    O     1
+ATOM   1822 H   H1   . HOH  B ?   587 .   -19.2209     1.6824    10.6730  0.0  0.0  ?  ?  ?  ?  ?  .    587  HOH B   H1     1
+ATOM   1823 H   H2   . HOH  B ?   587 .   -20.6131     1.1077    10.5199  0.0  0.0  ?  ?  ?  ?  ?  .    587  HOH B   H2     1
+ATOM   1824 O   O    . HOH  B ?   588 .    -4.3771    -5.6638    18.9232  0.0  0.0  ?  ?  ?  ?  ?  .    588  HOH B    O     1
+ATOM   1825 H   H1   . HOH  B ?   588 .    -3.5063    -6.0341    19.0675  0.0  0.0  ?  ?  ?  ?  ?  .    588  HOH B   H1     1
+ATOM   1826 H   H2   . HOH  B ?   588 .    -4.9571    -6.4240    18.8802  0.0  0.0  ?  ?  ?  ?  ?  .    588  HOH B   H2     1
+ATOM   1827 O   O    . HOH  B ?   589 .     4.8044    -9.7453    20.6813  0.0  0.0  ?  ?  ?  ?  ?  .    589  HOH B    O     1
+ATOM   1828 H   H1   . HOH  B ?   589 .     5.5277   -10.2736    20.3438  0.0  0.0  ?  ?  ?  ?  ?  .    589  HOH B   H1     1
+ATOM   1829 H   H2   . HOH  B ?   589 .     4.8392    -8.9365    20.1705  0.0  0.0  ?  ?  ?  ?  ?  .    589  HOH B   H2     1
+ATOM   1830 O   O    . HOH  B ?   590 .     5.7674    -0.5441    18.8868  0.0  0.0  ?  ?  ?  ?  ?  .    590  HOH B    O     1
+ATOM   1831 H   H1   . HOH  B ?   590 .     5.6524    -0.6063    19.8351  0.0  0.0  ?  ?  ?  ?  ?  .    590  HOH B   H1     1
+ATOM   1832 H   H2   . HOH  B ?   590 .     4.9660    -0.9202    18.5227  0.0  0.0  ?  ?  ?  ?  ?  .    590  HOH B   H2     1
+ATOM   1833 O   O    . HOH  B ?   591 .     2.0141    -3.0960    10.3208  0.0  0.0  ?  ?  ?  ?  ?  .    591  HOH B    O     1
+ATOM   1834 H   H1   . HOH  B ?   591 .     2.5159    -2.3415    10.0124  0.0  0.0  ?  ?  ?  ?  ?  .    591  HOH B   H1     1
+ATOM   1835 H   H2   . HOH  B ?   591 .     2.0157    -3.0119    11.2743  0.0  0.0  ?  ?  ?  ?  ?  .    591  HOH B   H2     1
+ATOM   1836 O   O    . HOH  B ?   592 .    -2.0321    -9.1521    11.9559  0.0  0.0  ?  ?  ?  ?  ?  .    592  HOH B    O     1
+ATOM   1837 H   H1   . HOH  B ?   592 .    -2.4403    -9.8664    11.4667  0.0  0.0  ?  ?  ?  ?  ?  .    592  HOH B   H1     1
+ATOM   1838 H   H2   . HOH  B ?   592 .    -1.1111    -9.4038    12.0244  0.0  0.0  ?  ?  ?  ?  ?  .    592  HOH B   H2     1
+ATOM   1839 O   O    . HOH  B ?   593 .     8.2378    -1.8481    32.4490  0.0  0.0  ?  ?  ?  ?  ?  .    593  HOH B    O     1
+ATOM   1840 H   H1   . HOH  B ?   593 .     8.8385    -2.2848    33.0529  0.0  0.0  ?  ?  ?  ?  ?  .    593  HOH B   H1     1
+ATOM   1841 H   H2   . HOH  B ?   593 .     8.3370    -0.9162    32.6438  0.0  0.0  ?  ?  ?  ?  ?  .    593  HOH B   H2     1
+ATOM   1842 O   O    . HOH  B ?   594 .     9.5560     9.8541    18.4398  0.0  0.0  ?  ?  ?  ?  ?  .    594  HOH B    O     1
+ATOM   1843 H   H1   . HOH  B ?   594 .     8.6441     9.6053    18.5908  0.0  0.0  ?  ?  ?  ?  ?  .    594  HOH B   H1     1
+ATOM   1844 H   H2   . HOH  B ?   594 .     9.6385     9.8968    17.4871  0.0  0.0  ?  ?  ?  ?  ?  .    594  HOH B   H2     1
+ATOM   1845 O   O    . HOH  B ?   595 .    -0.8069    -2.5816    16.9538  0.0  0.0  ?  ?  ?  ?  ?  .    595  HOH B    O     1
+ATOM   1846 H   H1   . HOH  B ?   595 .    -1.0415    -1.6605    16.8408  0.0  0.0  ?  ?  ?  ?  ?  .    595  HOH B   H1     1
+ATOM   1847 H   H2   . HOH  B ?   595 .     0.0793    -2.6488    16.5985  0.0  0.0  ?  ?  ?  ?  ?  .    595  HOH B   H2     1
+ATOM   1848 O   O    . HOH  B ?   596 .     2.6831     0.8104    32.6962  0.0  0.0  ?  ?  ?  ?  ?  .    596  HOH B    O     1
+ATOM   1849 H   H1   . HOH  B ?   596 .     2.8208    -0.0093    32.2214  0.0  0.0  ?  ?  ?  ?  ?  .    596  HOH B   H1     1
+ATOM   1850 H   H2   . HOH  B ?   596 .     3.4940     0.9421    33.1876  0.0  0.0  ?  ?  ?  ?  ?  .    596  HOH B   H2     1
+ATOM   1851 O   O    . HOH  B ?   597 .    -1.3539     7.6027    31.5443  0.0  0.0  ?  ?  ?  ?  ?  .    597  HOH B    O     1
+ATOM   1852 H   H1   . HOH  B ?   597 .    -0.9738     6.8186    31.9406  0.0  0.0  ?  ?  ?  ?  ?  .    597  HOH B   H1     1
+ATOM   1853 H   H2   . HOH  B ?   597 .    -0.6289     8.2263    31.5032  0.0  0.0  ?  ?  ?  ?  ?  .    597  HOH B   H2     1
+ATOM   1854 O   O    . HOH  B ?   598 .   -19.5770     1.2709    13.7042  0.0  0.0  ?  ?  ?  ?  ?  .    598  HOH B    O     1
+ATOM   1855 H   H1   . HOH  B ?   598 .   -19.6808     1.1145    12.7656  0.0  0.0  ?  ?  ?  ?  ?  .    598  HOH B   H1     1
+ATOM   1856 H   H2   . HOH  B ?   598 .   -20.2165     0.6902    14.1165  0.0  0.0  ?  ?  ?  ?  ?  .    598  HOH B   H2     1
+ATOM   1857 O   O    . HOH  B ?   599 .    -2.1361    -4.7176    15.7637  0.0  0.0  ?  ?  ?  ?  ?  .    599  HOH B    O     1
+ATOM   1858 H   H1   . HOH  B ?   599 .    -1.7931    -4.7650    14.8714  0.0  0.0  ?  ?  ?  ?  ?  .    599  HOH B   H1     1
+ATOM   1859 H   H2   . HOH  B ?   599 .    -1.6911    -3.9644    16.1522  0.0  0.0  ?  ?  ?  ?  ?  .    599  HOH B   H2     1
+ATOM   1860 O   O    . HOH  B ?   600 .    -3.2511    -8.5728    18.0969  0.0  0.0  ?  ?  ?  ?  ?  .    600  HOH B    O     1
+ATOM   1861 H   H1   . HOH  B ?   600 .    -2.6528    -8.0517    18.6325  0.0  0.0  ?  ?  ?  ?  ?  .    600  HOH B   H1     1
+ATOM   1862 H   H2   . HOH  B ?   600 .    -3.2477    -9.4381    18.5062  0.0  0.0  ?  ?  ?  ?  ?  .    600  HOH B   H2     1
+ATOM   1863 O   O    . HOH  B ?   601 .     2.5336    -5.6018     9.2183  0.0  0.0  ?  ?  ?  ?  ?  .    601  HOH B    O     1
+ATOM   1864 H   H1   . HOH  B ?   601 .     2.3042    -4.8219     9.7236  0.0  0.0  ?  ?  ?  ?  ?  .    601  HOH B   H1     1
+ATOM   1865 H   H2   . HOH  B ?   601 .     3.1339    -5.2831     8.5443  0.0  0.0  ?  ?  ?  ?  ?  .    601  HOH B   H2     1
+ATOM   1866 O   O    . HOH  B ?   602 .    -0.0682    18.0057     8.9655  0.0  0.0  ?  ?  ?  ?  ?  .    602  HOH B    O     1
+ATOM   1867 H   H1   . HOH  B ?   602 .     0.7175    17.4622     9.0251  0.0  0.0  ?  ?  ?  ?  ?  .    602  HOH B   H1     1
+ATOM   1868 H   H2   . HOH  B ?   602 .    -0.7729    17.4451     9.2901  0.0  0.0  ?  ?  ?  ?  ?  .    602  HOH B   H2     1
+ATOM   1869 O   O    . HOH  B ?   603 .     2.4558    -6.6820    33.3938  0.0  0.0  ?  ?  ?  ?  ?  .    603  HOH B    O     1
+ATOM   1870 H   H1   . HOH  B ?   603 .     3.1652    -7.1154    32.9192  0.0  0.0  ?  ?  ?  ?  ?  .    603  HOH B   H1     1
+ATOM   1871 H   H2   . HOH  B ?   603 .     1.9233    -6.2752    32.7104  0.0  0.0  ?  ?  ?  ?  ?  .    603  HOH B   H2     1
+ATOM   1872 O   O    . HOH  B ?   604 .     9.0610     9.4094    22.8099  0.0  0.0  ?  ?  ?  ?  ?  .    604  HOH B    O     1
+ATOM   1873 H   H1   . HOH  B ?   604 .     8.7306    10.1404    22.2877  0.0  0.0  ?  ?  ?  ?  ?  .    604  HOH B   H1     1
+ATOM   1874 H   H2   . HOH  B ?   604 .     9.8632     9.7441    23.2107  0.0  0.0  ?  ?  ?  ?  ?  .    604  HOH B   H2     1
+ATOM   1875 O   O    . HOH  B ?   605 .    10.3162    -7.5296    14.5476  0.0  0.0  ?  ?  ?  ?  ?  .    605  HOH B    O     1
+ATOM   1876 H   H1   . HOH  B ?   605 .     9.4751    -7.8440    14.8793  0.0  0.0  ?  ?  ?  ?  ?  .    605  HOH B   H1     1
+ATOM   1877 H   H2   . HOH  B ?   605 .    10.2109    -6.5801    14.4879  0.0  0.0  ?  ?  ?  ?  ?  .    605  HOH B   H2     1
+ATOM   1878 O   O    . HOH  B ?   606 .   -12.1448    -9.4566    13.3289  0.0  0.0  ?  ?  ?  ?  ?  .    606  HOH B    O     1
+ATOM   1879 H   H1   . HOH  B ?   606 .   -11.4170    -9.3139    12.7237  0.0  0.0  ?  ?  ?  ?  ?  .    606  HOH B   H1     1
+ATOM   1880 H   H2   . HOH  B ?   606 .   -12.6453    -8.6412    13.2988  0.0  0.0  ?  ?  ?  ?  ?  .    606  HOH B   H2     1
+ATOM   1881 O   O    . HOH  B ?   607 .     6.3471    -5.1253     9.3669  0.0  0.0  ?  ?  ?  ?  ?  .    607  HOH B    O     1
+ATOM   1882 H   H1   . HOH  B ?   607 .     7.0709    -4.7319     8.8794  0.0  0.0  ?  ?  ?  ?  ?  .    607  HOH B   H1     1
+ATOM   1883 H   H2   . HOH  B ?   607 .     6.3641    -6.0494     9.1177  0.0  0.0  ?  ?  ?  ?  ?  .    607  HOH B   H2     1
+ATOM   1884 O   O    . HOH  B ?   608 .     5.0221     8.7070     8.0239  0.0  0.0  ?  ?  ?  ?  ?  .    608  HOH B    O     1
+ATOM   1885 H   H1   . HOH  B ?   608 .     4.8299     9.3186     7.3132  0.0  0.0  ?  ?  ?  ?  ?  .    608  HOH B   H1     1
+ATOM   1886 H   H2   . HOH  B ?   608 .     5.8851     8.3530     7.8091  0.0  0.0  ?  ?  ?  ?  ?  .    608  HOH B   H2     1
+ATOM   1887 O   O    . HOH  B ?   609 .     7.4881    -5.9698    25.2176  0.0  0.0  ?  ?  ?  ?  ?  .    609  HOH B    O     1
+ATOM   1888 H   H1   . HOH  B ?   609 .     8.2941    -5.6250    24.8332  0.0  0.0  ?  ?  ?  ?  ?  .    609  HOH B   H1     1
+ATOM   1889 H   H2   . HOH  B ?   609 .     7.1084    -6.5160    24.5293  0.0  0.0  ?  ?  ?  ?  ?  .    609  HOH B   H2     1
+ATOM   1890 O   O    . HOH  B ?   610 .    -5.9607   -10.3182    35.6416  0.0  0.0  ?  ?  ?  ?  ?  .    610  HOH B    O     1
+ATOM   1891 H   H1   . HOH  B ?   610 .    -6.7202   -10.3112    35.0591  0.0  0.0  ?  ?  ?  ?  ?  .    610  HOH B   H1     1
+ATOM   1892 H   H2   . HOH  B ?   610 .    -5.4367   -11.0618    35.3439  0.0  0.0  ?  ?  ?  ?  ?  .    610  HOH B   H2     1
+ATOM   1893 O   O    . HOH  B ?   611 .     0.5088    -7.5362    24.0356  0.0  0.0  ?  ?  ?  ?  ?  .    611  HOH B    O     1
+ATOM   1894 H   H1   . HOH  B ?   611 .     0.3424    -7.9953    23.2123  0.0  0.0  ?  ?  ?  ?  ?  .    611  HOH B   H1     1
+ATOM   1895 H   H2   . HOH  B ?   611 .     0.8722    -6.6914    23.7700  0.0  0.0  ?  ?  ?  ?  ?  .    611  HOH B   H2     1
+ATOM   1896 O   O    . HOH  B ?   612 .    -0.8299     2.4785    35.5424  0.0  0.0  ?  ?  ?  ?  ?  .    612  HOH B    O     1
+ATOM   1897 H   H1   . HOH  B ?   612 .    -0.6920     2.1823    36.4421  0.0  0.0  ?  ?  ?  ?  ?  .    612  HOH B   H1     1
+ATOM   1898 H   H2   . HOH  B ?   612 .    -0.3606     1.8403    35.0051  0.0  0.0  ?  ?  ?  ?  ?  .    612  HOH B   H2     1
+ATOM   1899 O   O    . HOH  B ?   613 .     8.0573    -1.6944     8.3832  0.0  0.0  ?  ?  ?  ?  ?  .    613  HOH B    O     1
+ATOM   1900 H   H1   . HOH  B ?   613 .     8.8322    -1.3566     7.9341  0.0  0.0  ?  ?  ?  ?  ?  .    613  HOH B   H1     1
+ATOM   1901 H   H2   . HOH  B ?   613 .     7.9796    -2.5990     8.0801  0.0  0.0  ?  ?  ?  ?  ?  .    613  HOH B   H2     1
+ATOM   1902 O   O    . HOH  B ?   614 .     3.9405     5.4376    36.5217  0.0  0.0  ?  ?  ?  ?  ?  .    614  HOH B    O     1
+ATOM   1903 H   H1   . HOH  B ?   614 .     3.6759     6.0713    37.1886  0.0  0.0  ?  ?  ?  ?  ?  .    614  HOH B   H1     1
+ATOM   1904 H   H2   . HOH  B ?   614 .     4.8471     5.6679    36.3183  0.0  0.0  ?  ?  ?  ?  ?  .    614  HOH B   H2     1
+ATOM   1905 O   O    . HOH  B ?   615 .   -17.7148     5.9572    35.1233  0.0  0.0  ?  ?  ?  ?  ?  .    615  HOH B    O     1
+ATOM   1906 H   H1   . HOH  B ?   615 .   -17.6728     6.2187    34.2035  0.0  0.0  ?  ?  ?  ?  ?  .    615  HOH B   H1     1
+ATOM   1907 H   H2   . HOH  B ?   615 .   -16.7996     5.8897    35.3956  0.0  0.0  ?  ?  ?  ?  ?  .    615  HOH B   H2     1
+ATOM   1908 O   O    . HOH  B ?   616 .     3.7170     4.9887    33.8011  0.0  0.0  ?  ?  ?  ?  ?  .    616  HOH B    O     1
+ATOM   1909 H   H1   . HOH  B ?   616 .     3.5882     5.8948    33.5209  0.0  0.0  ?  ?  ?  ?  ?  .    616  HOH B   H1     1
+ATOM   1910 H   H2   . HOH  B ?   616 .     3.7557     5.0361    34.7563  0.0  0.0  ?  ?  ?  ?  ?  .    616  HOH B   H2     1
+ATOM   1911 O   O    . HOH  B ?   617 .     8.0813    -1.5024    29.6314  0.0  0.0  ?  ?  ?  ?  ?  .    617  HOH B    O     1
+ATOM   1912 H   H1   . HOH  B ?   617 .     7.9238    -0.5660    29.5106  0.0  0.0  ?  ?  ?  ?  ?  .    617  HOH B   H1     1
+ATOM   1913 H   H2   . HOH  B ?   617 .     8.0925    -1.6233    30.5808  0.0  0.0  ?  ?  ?  ?  ?  .    617  HOH B   H2     1
+ATOM   1914 O   O    . HOH  B ?   618 .     7.4993     1.1088    26.3654  0.0  0.0  ?  ?  ?  ?  ?  .    618  HOH B    O     1
+ATOM   1915 H   H1   . HOH  B ?   618 .     7.5951     0.2298    25.9989  0.0  0.0  ?  ?  ?  ?  ?  .    618  HOH B   H1     1
+ATOM   1916 H   H2   . HOH  B ?   618 .     7.3355     0.9637    27.2973  0.0  0.0  ?  ?  ?  ?  ?  .    618  HOH B   H2     1
+ATOM   1917 O   O    . HOH  B ?   619 .     7.9190     2.4930    31.3830  0.0  0.0  ?  ?  ?  ?  ?  .    619  HOH B    O     1
+ATOM   1918 H   H1   . HOH  B ?   619 .     8.3005     1.8829    32.0142  0.0  0.0  ?  ?  ?  ?  ?  .    619  HOH B   H1     1
+ATOM   1919 H   H2   . HOH  B ?   619 .     7.1234     2.8124    31.8087  0.0  0.0  ?  ?  ?  ?  ?  .    619  HOH B   H2     1
+ATOM   1920 O   O    . HOH  B ?   620 .   -19.0920     2.2955    33.0126  0.0  0.0  ?  ?  ?  ?  ?  .    620  HOH B    O     1
+ATOM   1921 H   H1   . HOH  B ?   620 .   -19.2025     2.6708    33.8862  0.0  0.0  ?  ?  ?  ?  ?  .    620  HOH B   H1     1
+ATOM   1922 H   H2   . HOH  B ?   620 .   -18.2082     1.9279    33.0194  0.0  0.0  ?  ?  ?  ?  ?  .    620  HOH B   H2     1
+ATOM   1923 O   O    . HOH  B ?   621 .     4.0031    -9.4980    36.0387  0.0  0.0  ?  ?  ?  ?  ?  .    621  HOH B    O     1
+ATOM   1924 H   H1   . HOH  B ?   621 .     4.3558    -9.8122    35.2062  0.0  0.0  ?  ?  ?  ?  ?  .    621  HOH B   H1     1
+ATOM   1925 H   H2   . HOH  B ?   621 .     3.9762    -8.5459    35.9439  0.0  0.0  ?  ?  ?  ?  ?  .    621  HOH B   H2     1
+ATOM   1926 O   O    . HOH  B ?   622 .     1.5836     1.3546     9.1424  0.0  0.0  ?  ?  ?  ?  ?  .    622  HOH B    O     1
+ATOM   1927 H   H1   . HOH  B ?   622 .     1.8027     1.8943     8.3828  0.0  0.0  ?  ?  ?  ?  ?  .    622  HOH B   H1     1
+ATOM   1928 H   H2   . HOH  B ?   622 .     0.6748     1.0921     8.9962  0.0  0.0  ?  ?  ?  ?  ?  .    622  HOH B   H2     1
+ATOM   1929 O   O    . HOH  B ?   623 .   -18.6893    -6.7927    33.2373  0.0  0.0  ?  ?  ?  ?  ?  .    623  HOH B    O     1
+ATOM   1930 H   H1   . HOH  B ?   623 .   -18.9490    -7.4525    32.5943  0.0  0.0  ?  ?  ?  ?  ?  .    623  HOH B   H1     1
+ATOM   1931 H   H2   . HOH  B ?   623 .   -19.2135    -6.0229    33.0164  0.0  0.0  ?  ?  ?  ?  ?  .    623  HOH B   H2     1
+ATOM   1932 O   O    . HOH  B ?   624 .     7.7743    14.5851     7.4284  0.0  0.0  ?  ?  ?  ?  ?  .    624  HOH B    O     1
+ATOM   1933 H   H1   . HOH  B ?   624 .     7.0334    14.6470     6.8255  0.0  0.0  ?  ?  ?  ?  ?  .    624  HOH B   H1     1
+ATOM   1934 H   H2   . HOH  B ?   624 .     8.5463    14.6783     6.8704  0.0  0.0  ?  ?  ?  ?  ?  .    624  HOH B   H2     1
+ATOM   1935 O   O    . HOH  B ?   625 .   -16.3172    -0.8974    29.9437  0.0  0.0  ?  ?  ?  ?  ?  .    625  HOH B    O     1
+ATOM   1936 H   H1   . HOH  B ?   625 .   -16.7427    -0.5102    29.1787  0.0  0.0  ?  ?  ?  ?  ?  .    625  HOH B   H1     1
+ATOM   1937 H   H2   . HOH  B ?   625 .   -15.7147    -0.2203    30.2515  0.0  0.0  ?  ?  ?  ?  ?  .    625  HOH B   H2     1
+ATOM   1938 O   O    . HOH  B ?   626 .     0.8105    -6.0489    31.2698  0.0  0.0  ?  ?  ?  ?  ?  .    626  HOH B    O     1
+ATOM   1939 H   H1   . HOH  B ?   626 .    -0.0818    -5.9912    31.6115  0.0  0.0  ?  ?  ?  ?  ?  .    626  HOH B   H1     1
+ATOM   1940 H   H2   . HOH  B ?   626 .     0.8643    -6.9241    30.8858  0.0  0.0  ?  ?  ?  ?  ?  .    626  HOH B   H2     1
+ATOM   1941 O   O    . HOH  B ?   627 .     6.0800    -5.7546    32.0876  0.0  0.0  ?  ?  ?  ?  ?  .    627  HOH B    O     1
+ATOM   1942 H   H1   . HOH  B ?   627 .     5.4601    -6.4839    32.0785  0.0  0.0  ?  ?  ?  ?  ?  .    627  HOH B   H1     1
+ATOM   1943 H   H2   . HOH  B ?   627 .     6.6558    -5.9198    31.3410  0.0  0.0  ?  ?  ?  ?  ?  .    627  HOH B   H2     1
+ATOM   1944 O   O    . HOH  B ?   628 .     7.3360    16.7734     9.0507  0.0  0.0  ?  ?  ?  ?  ?  .    628  HOH B    O     1
+ATOM   1945 H   H1   . HOH  B ?   628 .     7.4855    15.9387     8.6067  0.0  0.0  ?  ?  ?  ?  ?  .    628  HOH B   H1     1
+ATOM   1946 H   H2   . HOH  B ?   628 .     8.1797    17.2234     9.0062  0.0  0.0  ?  ?  ?  ?  ?  .    628  HOH B   H2     1
+ATOM   1947 O   O    . HOH  B ?   629 .   -17.5181    -4.4363    31.1952  0.0  0.0  ?  ?  ?  ?  ?  .    629  HOH B    O     1
+ATOM   1948 H   H1   . HOH  B ?   629 .   -17.1488    -3.7915    30.5918  0.0  0.0  ?  ?  ?  ?  ?  .    629  HOH B   H1     1
+ATOM   1949 H   H2   . HOH  B ?   629 .   -17.5149    -5.2564    30.7014  0.0  0.0  ?  ?  ?  ?  ?  .    629  HOH B   H2     1
+ATOM   1950 O   O    . HOH  B ?   630 .     3.1399    12.5542     7.4093  0.0  0.0  ?  ?  ?  ?  ?  .    630  HOH B    O     1
+ATOM   1951 H   H1   . HOH  B ?   630 .     2.4409    12.2127     7.9671  0.0  0.0  ?  ?  ?  ?  ?  .    630  HOH B   H1     1
+ATOM   1952 H   H2   . HOH  B ?   630 .     3.5229    11.7773     7.0019  0.0  0.0  ?  ?  ?  ?  ?  .    630  HOH B   H2     1
+ATOM   1953 O   O    . HOH  B ?   631 .     6.5191    -2.4116    27.5426  0.0  0.0  ?  ?  ?  ?  ?  .    631  HOH B    O     1
+ATOM   1954 H   H1   . HOH  B ?   631 .     6.9353    -2.0349    28.3179  0.0  0.0  ?  ?  ?  ?  ?  .    631  HOH B   H1     1
+ATOM   1955 H   H2   . HOH  B ?   631 .     6.8072    -3.3244    27.5352  0.0  0.0  ?  ?  ?  ?  ?  .    631  HOH B   H2     1
+ATOM   1956 O   O    . HOH  B ?   632 .   -17.4996     6.3482    32.3885  0.0  0.0  ?  ?  ?  ?  ?  .    632  HOH B    O     1
+ATOM   1957 H   H1   . HOH  B ?   632 .   -18.0361     5.7281    31.8947  0.0  0.0  ?  ?  ?  ?  ?  .    632  HOH B   H1     1
+ATOM   1958 H   H2   . HOH  B ?   632 .   -16.6137     5.9883    32.3432  0.0  0.0  ?  ?  ?  ?  ?  .    632  HOH B   H2     1
+ATOM   1959 O   O    . HOH  B ?   633 .   -14.9781     5.4903    35.7057  0.0  0.0  ?  ?  ?  ?  ?  .    633  HOH B    O     1
+ATOM   1960 H   H1   . HOH  B ?   633 .   -14.9175     4.6037    35.3501  0.0  0.0  ?  ?  ?  ?  ?  .    633  HOH B   H1     1
+ATOM   1961 H   H2   . HOH  B ?   633 .   -14.3400     5.9952    35.2015  0.0  0.0  ?  ?  ?  ?  ?  .    633  HOH B   H2     1
+ATOM   1962 O   O    . HOH  B ?   634 .    -0.7783     6.9363    10.9363  0.0  0.0  ?  ?  ?  ?  ?  .    634  HOH B    O     1
+ATOM   1963 H   H1   . HOH  B ?   634 .    -0.1314     7.0889    10.2474  0.0  0.0  ?  ?  ?  ?  ?  .    634  HOH B   H1     1
+ATOM   1964 H   H2   . HOH  B ?   634 .    -1.3684     7.6880    10.8822  0.0  0.0  ?  ?  ?  ?  ?  .    634  HOH B   H2     1
+ATOM   1965 O   O    . HOH  B ?   635 .     7.6524    -1.1682    13.3469  0.0  0.0  ?  ?  ?  ?  ?  .    635  HOH B    O     1
+ATOM   1966 H   H1   . HOH  B ?   635 .     7.3991    -0.2452    13.3436  0.0  0.0  ?  ?  ?  ?  ?  .    635  HOH B   H1     1
+ATOM   1967 H   H2   . HOH  B ?   635 .     7.9971    -1.3256    12.4679  0.0  0.0  ?  ?  ?  ?  ?  .    635  HOH B   H2     1
+ATOM   1968 O   O    . HOH  B ?   636 .     1.7036    -3.6959    30.1388  0.0  0.0  ?  ?  ?  ?  ?  .    636  HOH B    O     1
+ATOM   1969 H   H1   . HOH  B ?   636 .     2.2357    -4.0444    29.4236  0.0  0.0  ?  ?  ?  ?  ?  .    636  HOH B   H1     1
+ATOM   1970 H   H2   . HOH  B ?   636 .     1.3823    -4.4714    30.5989  0.0  0.0  ?  ?  ?  ?  ?  .    636  HOH B   H2     1
+ATOM   1971 O   O    . HOH  B ?   637 .     2.1051    15.5388    22.7316  0.0  0.0  ?  ?  ?  ?  ?  .    637  HOH B    O     1
+ATOM   1972 H   H1   . HOH  B ?   637 .     1.1577    15.6195    22.8423  0.0  0.0  ?  ?  ?  ?  ?  .    637  HOH B   H1     1
+ATOM   1973 H   H2   . HOH  B ?   637 .     2.2334    14.6487    22.4036  0.0  0.0  ?  ?  ?  ?  ?  .    637  HOH B   H2     1
+ATOM   1974 O   O    . HOH  B ?   638 .     5.6736     4.2189    29.9063  0.0  0.0  ?  ?  ?  ?  ?  .    638  HOH B    O     1
+ATOM   1975 H   H1   . HOH  B ?   638 .     6.6213     4.3441    29.9560  0.0  0.0  ?  ?  ?  ?  ?  .    638  HOH B   H1     1
+ATOM   1976 H   H2   . HOH  B ?   638 .     5.4417     3.8084    30.7393  0.0  0.0  ?  ?  ?  ?  ?  .    638  HOH B   H2     1
+ATOM   1977 O   O    . HOH  B ?   639 .   -18.1907    -6.6845    11.5784  0.0  0.0  ?  ?  ?  ?  ?  .    639  HOH B    O     1
+ATOM   1978 H   H1   . HOH  B ?   639 .   -18.5325    -6.9312    10.7190  0.0  0.0  ?  ?  ?  ?  ?  .    639  HOH B   H1     1
+ATOM   1979 H   H2   . HOH  B ?   639 .   -18.6253    -7.2797    12.1893  0.0  0.0  ?  ?  ?  ?  ?  .    639  HOH B   H2     1
+ATOM   1980 O   O    . HOH  B ?   640 .     5.5709    18.2073     7.4868  0.0  0.0  ?  ?  ?  ?  ?  .    640  HOH B    O     1
+ATOM   1981 H   H1   . HOH  B ?   640 .     6.2460    17.6974     7.9345  0.0  0.0  ?  ?  ?  ?  ?  .    640  HOH B   H1     1
+ATOM   1982 H   H2   . HOH  B ?   640 .     4.9206    18.3918     8.1645  0.0  0.0  ?  ?  ?  ?  ?  .    640  HOH B   H2     1
+ATOM   1983 O   O    . HOH  B ?   641 .     3.6987    11.6712    23.9349  0.0  0.0  ?  ?  ?  ?  ?  .    641  HOH B    O     1
+ATOM   1984 H   H1   . HOH  B ?   641 .     3.6231    10.8670    24.4484  0.0  0.0  ?  ?  ?  ?  ?  .    641  HOH B   H1     1
+ATOM   1985 H   H2   . HOH  B ?   641 .     4.6323    11.7419    23.7356  0.0  0.0  ?  ?  ?  ?  ?  .    641  HOH B   H2     1
+ATOM   1986 O   O    . HOH  B ?   642 .     7.1060    16.5814    35.8626  0.0  0.0  ?  ?  ?  ?  ?  .    642  HOH B    O     1
+ATOM   1987 H   H1   . HOH  B ?   642 .     6.7684    16.9190    36.6923  0.0  0.0  ?  ?  ?  ?  ?  .    642  HOH B   H1     1
+ATOM   1988 H   H2   . HOH  B ?   642 .     7.4435    17.3537    35.4089  0.0  0.0  ?  ?  ?  ?  ?  .    642  HOH B   H2     1
+ATOM   1989 O   O    . HOH  B ?   643 .   -13.7312     9.9362    32.8546  0.0  0.0  ?  ?  ?  ?  ?  .    643  HOH B    O     1
+ATOM   1990 H   H1   . HOH  B ?   643 .   -13.3344    10.7470    32.5363  0.0  0.0  ?  ?  ?  ?  ?  .    643  HOH B   H1     1
+ATOM   1991 H   H2   . HOH  B ?   643 .   -13.1716     9.2422    32.5060  0.0  0.0  ?  ?  ?  ?  ?  .    643  HOH B   H2     1
+ATOM   1992 O   O    . HOH  B ?   644 .     3.4435     6.5004     8.5011  0.0  0.0  ?  ?  ?  ?  ?  .    644  HOH B    O     1
+ATOM   1993 H   H1   . HOH  B ?   644 .     4.0211     7.2418     8.3195  0.0  0.0  ?  ?  ?  ?  ?  .    644  HOH B   H1     1
+ATOM   1994 H   H2   . HOH  B ?   644 .     3.9686     5.9153     9.0472  0.0  0.0  ?  ?  ?  ?  ?  .    644  HOH B   H2     1
+ATOM   1995 O   O    . HOH  B ?   645 .     4.0552     4.6241    26.2314  0.0  0.0  ?  ?  ?  ?  ?  .    645  HOH B    O     1
+ATOM   1996 H   H1   . HOH  B ?   645 .     3.8054     4.9677    27.0892  0.0  0.0  ?  ?  ?  ?  ?  .    645  HOH B   H1     1
+ATOM   1997 H   H2   . HOH  B ?   645 .     4.6811     5.2629    25.8900  0.0  0.0  ?  ?  ?  ?  ?  .    645  HOH B   H2     1
+ATOM   1998 O   O    . HOH  B ?   646 .     6.5417    -7.7762     8.4579  0.0  0.0  ?  ?  ?  ?  ?  .    646  HOH B    O     1
+ATOM   1999 H   H1   . HOH  B ?   646 .     5.8524    -8.2442     8.9292  0.0  0.0  ?  ?  ?  ?  ?  .    646  HOH B   H1     1
+ATOM   2000 H   H2   . HOH  B ?   646 .     6.5175    -8.1409     7.5732  0.0  0.0  ?  ?  ?  ?  ?  .    646  HOH B   H2     1
+ATOM   2001 O   O    . HOH  B ?   647 .    -1.9451    -5.8314    29.3143  0.0  0.0  ?  ?  ?  ?  ?  .    647  HOH B    O     1
+ATOM   2002 H   H1   . HOH  B ?   647 .    -2.1288    -6.6675    28.8860  0.0  0.0  ?  ?  ?  ?  ?  .    647  HOH B   H1     1
+ATOM   2003 H   H2   . HOH  B ?   647 .    -1.0448    -5.6255    29.0627  0.0  0.0  ?  ?  ?  ?  ?  .    647  HOH B   H2     1
+ATOM   2004 O   O    . HOH  B ?   648 .    -2.2157    -7.8556    34.2379  0.0  0.0  ?  ?  ?  ?  ?  .    648  HOH B    O     1
+ATOM   2005 H   H1   . HOH  B ?   648 .    -1.2875    -8.0245    34.3998  0.0  0.0  ?  ?  ?  ?  ?  .    648  HOH B   H1     1
+ATOM   2006 H   H2   . HOH  B ?   648 .    -2.5207    -7.4128    35.0297  0.0  0.0  ?  ?  ?  ?  ?  .    648  HOH B   H2     1
+ATOM   2007 O   O    . HOH  B ?   649 .     8.8914     0.7285    33.2653  0.0  0.0  ?  ?  ?  ?  ?  .    649  HOH B    O     1
+ATOM   2008 H   H1   . HOH  B ?   649 .     8.7596     1.0032    34.1727  0.0  0.0  ?  ?  ?  ?  ?  .    649  HOH B   H1     1
+ATOM   2009 H   H2   . HOH  B ?   649 .     9.8259     0.8623    33.1074  0.0  0.0  ?  ?  ?  ?  ?  .    649  HOH B   H2     1
+ATOM   2010 O   O    . HOH  B ?   650 .     0.5185    -5.7461    27.8696  0.0  0.0  ?  ?  ?  ?  ?  .    650  HOH B    O     1
+ATOM   2011 H   H1   . HOH  B ?   650 .     0.7334    -6.6210    27.5461  0.0  0.0  ?  ?  ?  ?  ?  .    650  HOH B   H1     1
+ATOM   2012 H   H2   . HOH  B ?   650 .     1.3611    -5.2945    27.9180  0.0  0.0  ?  ?  ?  ?  ?  .    650  HOH B   H2     1
+ATOM   2013 O   O    . HOH  B ?   651 .     8.5639    -8.8542    22.9144  0.0  0.0  ?  ?  ?  ?  ?  .    651  HOH B    O     1
+ATOM   2014 H   H1   . HOH  B ?   651 .     8.4400    -9.5390    23.5717  0.0  0.0  ?  ?  ?  ?  ?  .    651  HOH B   H1     1
+ATOM   2015 H   H2   . HOH  B ?   651 .     7.7858    -8.3023    22.9933  0.0  0.0  ?  ?  ?  ?  ?  .    651  HOH B   H2     1
+ATOM   2016 O   O    . HOH  B ?   652 .     4.8582     1.2529    34.4185  0.0  0.0  ?  ?  ?  ?  ?  .    652  HOH B    O     1
+ATOM   2017 H   H1   . HOH  B ?   652 .     4.2007     1.4400    35.0885  0.0  0.0  ?  ?  ?  ?  ?  .    652  HOH B   H1     1
+ATOM   2018 H   H2   . HOH  B ?   652 .     5.5257     0.7399    34.8740  0.0  0.0  ?  ?  ?  ?  ?  .    652  HOH B   H2     1
+ATOM   2019 O   O    . HOH  B ?   653 .    -2.9238    -3.4279    30.3350  0.0  0.0  ?  ?  ?  ?  ?  .    653  HOH B    O     1
+ATOM   2020 H   H1   . HOH  B ?   653 .    -2.6127    -4.3148    30.1538  0.0  0.0  ?  ?  ?  ?  ?  .    653  HOH B   H1     1
+ATOM   2021 H   H2   . HOH  B ?   653 .    -3.5966    -3.5420    31.0063  0.0  0.0  ?  ?  ?  ?  ?  .    653  HOH B   H2     1
+ATOM   2022 O   O    . HOH  B ?   654 .     1.7116     3.6374    32.4869  0.0  0.0  ?  ?  ?  ?  ?  .    654  HOH B    O     1
+ATOM   2023 H   H1   . HOH  B ?   654 .     2.4338     3.9807    33.0130  0.0  0.0  ?  ?  ?  ?  ?  .    654  HOH B   H1     1
+ATOM   2024 H   H2   . HOH  B ?   654 .     1.9033     2.7040    32.3962  0.0  0.0  ?  ?  ?  ?  ?  .    654  HOH B   H2     1
+ATOM   2025 O   O    . HOH  B ?   655 .     8.5089    -8.6385    35.7189  0.0  0.0  ?  ?  ?  ?  ?  .    655  HOH B    O     1
+ATOM   2026 H   H1   . HOH  B ?   655 .     8.1968    -8.4061    36.5934  0.0  0.0  ?  ?  ?  ?  ?  .    655  HOH B   H1     1
+ATOM   2027 H   H2   . HOH  B ?   655 .     8.2652    -7.8923    35.1710  0.0  0.0  ?  ?  ?  ?  ?  .    655  HOH B   H2     1
+ATOM   2028 O   O    . HOH  B ?   656 .     3.5804    -6.6524    12.1627  0.0  0.0  ?  ?  ?  ?  ?  .    656  HOH B    O     1
+ATOM   2029 H   H1   . HOH  B ?   656 .     3.0800    -7.0311    11.4398  0.0  0.0  ?  ?  ?  ?  ?  .    656  HOH B   H1     1
+ATOM   2030 H   H2   . HOH  B ?   656 .     3.9666    -7.4064    12.6081  0.0  0.0  ?  ?  ?  ?  ?  .    656  HOH B   H2     1
+ATOM   2031 O   O    . HOH  B ?   657 .     8.0753    -6.1779    30.1330  0.0  0.0  ?  ?  ?  ?  ?  .    657  HOH B    O     1
+ATOM   2032 H   H1   . HOH  B ?   657 .     8.5134    -5.3676    30.3932  0.0  0.0  ?  ?  ?  ?  ?  .    657  HOH B   H1     1
+ATOM   2033 H   H2   . HOH  B ?   657 .     8.7458    -6.8544    30.2278  0.0  0.0  ?  ?  ?  ?  ?  .    657  HOH B   H2     1
+ATOM   2034 O   O    . HOH  B ?   658 .   -18.1867    -6.5415    35.9063  0.0  0.0  ?  ?  ?  ?  ?  .    658  HOH B    O     1
+ATOM   2035 H   H1   . HOH  B ?   658 .   -18.1858    -5.5876    35.9861  0.0  0.0  ?  ?  ?  ?  ?  .    658  HOH B   H1     1
+ATOM   2036 H   H2   . HOH  B ?   658 .   -18.4311    -6.7058    34.9955  0.0  0.0  ?  ?  ?  ?  ?  .    658  HOH B   H2     1
+ATOM   2037 O   O    . HOH  B ?   659 .    -9.8558     0.2206    23.4412  0.0  0.0  ?  ?  ?  ?  ?  .    659  HOH B    O     1
+ATOM   2038 H   H1   . HOH  B ?   659 .    -9.5250    -0.3929    24.0972  0.0  0.0  ?  ?  ?  ?  ?  .    659  HOH B   H1     1
+ATOM   2039 H   H2   . HOH  B ?   659 .    -9.9433    -0.3035    22.6450  0.0  0.0  ?  ?  ?  ?  ?  .    659  HOH B   H2     1
+ATOM   2040 O   O    . HOH  B ?   660 .   -18.9695     4.3517    31.1744  0.0  0.0  ?  ?  ?  ?  ?  .    660  HOH B    O     1
+ATOM   2041 H   H1   . HOH  B ?   660 .   -19.0702     3.7135    31.8807  0.0  0.0  ?  ?  ?  ?  ?  .    660  HOH B   H1     1
+ATOM   2042 H   H2   . HOH  B ?   660 .   -18.7909     3.8229    30.3968  0.0  0.0  ?  ?  ?  ?  ?  .    660  HOH B   H2     1
+ATOM   2043 O   O    . HOH  B ?   661 .    -0.7223     5.1935    35.5294  0.0  0.0  ?  ?  ?  ?  ?  .    661  HOH B    O     1
+ATOM   2044 H   H1   . HOH  B ?   661 .    -0.7556     4.2411    35.4395  0.0  0.0  ?  ?  ?  ?  ?  .    661  HOH B   H1     1
+ATOM   2045 H   H2   . HOH  B ?   661 .    -0.6335     5.3428    36.4707  0.0  0.0  ?  ?  ?  ?  ?  .    661  HOH B   H2     1
+ATOM   2046 O   O    . HOH  B ?   662 .    -0.0444    -1.7993    28.9587  0.0  0.0  ?  ?  ?  ?  ?  .    662  HOH B    O     1
+ATOM   2047 H   H1   . HOH  B ?   662 .     0.3981    -2.5708    29.3126  0.0  0.0  ?  ?  ?  ?  ?  .    662  HOH B   H1     1
+ATOM   2048 H   H2   . HOH  B ?   662 .    -0.7662    -2.1536    28.4394  0.0  0.0  ?  ?  ?  ?  ?  .    662  HOH B   H2     1
+ATOM   2049 O   O    . HOH  B ?   663 .     1.3363     2.1647    20.4746  0.0  0.0  ?  ?  ?  ?  ?  .    663  HOH B    O     1
+ATOM   2050 H   H1   . HOH  B ?   663 .     1.3653     1.4873    19.7990  0.0  0.0  ?  ?  ?  ?  ?  .    663  HOH B   H1     1
+ATOM   2051 H   H2   . HOH  B ?   663 .     2.0933     2.7206    20.2898  0.0  0.0  ?  ?  ?  ?  ?  .    663  HOH B   H2     1
+ATOM   2052 O   O    . HOH  B ?   664 .     0.8954     7.3182    34.7717  0.0  0.0  ?  ?  ?  ?  ?  .    664  HOH B    O     1
+ATOM   2053 H   H1   . HOH  B ?   664 .     0.5383     8.0108    35.3277  0.0  0.0  ?  ?  ?  ?  ?  .    664  HOH B   H1     1
+ATOM   2054 H   H2   . HOH  B ?   664 .     0.4205     6.5300    35.0354  0.0  0.0  ?  ?  ?  ?  ?  .    664  HOH B   H2     1
+ATOM   2055 O   O    . HOH  B ?   665 .    -0.2964     9.0177    36.6706  0.0  0.0  ?  ?  ?  ?  ?  .    665  HOH B    O     1
+ATOM   2056 H   H1   . HOH  B ?   665 .    -0.0059     8.5497    37.4534  0.0  0.0  ?  ?  ?  ?  ?  .    665  HOH B   H1     1
+ATOM   2057 H   H2   . HOH  B ?   665 .     0.3048     9.7589    36.5971  0.0  0.0  ?  ?  ?  ?  ?  .    665  HOH B   H2     1
+ATOM   2058 O   O    . HOH  B ?   666 .     2.9828    -4.5387    27.8033  0.0  0.0  ?  ?  ?  ?  ?  .    666  HOH B    O     1
+ATOM   2059 H   H1   . HOH  B ?   666 .     3.1977    -3.6494    27.5221  0.0  0.0  ?  ?  ?  ?  ?  .    666  HOH B   H1     1
+ATOM   2060 H   H2   . HOH  B ?   666 .     3.6155    -5.0940    27.3478  0.0  0.0  ?  ?  ?  ?  ?  .    666  HOH B   H2     1
+ATOM   2061 O   O    . HOH  B ?   667 .   -19.9028    -4.3408    32.5977  0.0  0.0  ?  ?  ?  ?  ?  .    667  HOH B    O     1
+ATOM   2062 H   H1   . HOH  B ?   667 .   -19.1294    -4.3507    32.0337  0.0  0.0  ?  ?  ?  ?  ?  .    667  HOH B   H1     1
+ATOM   2063 H   H2   . HOH  B ?   667 .   -20.1878    -3.4271    32.5983  0.0  0.0  ?  ?  ?  ?  ?  .    667  HOH B   H2     1
+ATOM   2064 O   O    . HOH  B ?   668 .     0.5974    -7.1526    17.5857  0.0  0.0  ?  ?  ?  ?  ?  .    668  HOH B    O     1
+ATOM   2065 H   H1   . HOH  B ?   668 .     1.3943    -6.6582    17.7778  0.0  0.0  ?  ?  ?  ?  ?  .    668  HOH B   H1     1
+ATOM   2066 H   H2   . HOH  B ?   668 .     0.5456    -7.1624    16.6299  0.0  0.0  ?  ?  ?  ?  ?  .    668  HOH B   H2     1
+ATOM   2067 O   O    . HOH  B ?   669 .   -14.9779     0.2920    14.7659  0.0  0.0  ?  ?  ?  ?  ?  .    669  HOH B    O     1
+ATOM   2068 H   H1   . HOH  B ?   669 .   -15.2425    -0.0514    15.6193  0.0  0.0  ?  ?  ?  ?  ?  .    669  HOH B   H1     1
+ATOM   2069 H   H2   . HOH  B ?   669 .   -14.8906     1.2353    14.9034  0.0  0.0  ?  ?  ?  ?  ?  .    669  HOH B   H2     1
+ATOM   2070 O   O    . HOH  B ?   670 .   -14.2376    -5.7014    19.3340  0.0  0.0  ?  ?  ?  ?  ?  .    670  HOH B    O     1
+ATOM   2071 H   H1   . HOH  B ?   670 .   -13.9342    -5.9103    18.4506  0.0  0.0  ?  ?  ?  ?  ?  .    670  HOH B   H1     1
+ATOM   2072 H   H2   . HOH  B ?   670 .   -14.4538    -4.7695    19.2994  0.0  0.0  ?  ?  ?  ?  ?  .    670  HOH B   H2     1
+ATOM   2073 O   O    . HOH  B ?   671 .     5.5318     3.2493    32.5801  0.0  0.0  ?  ?  ?  ?  ?  .    671  HOH B    O     1
+ATOM   2074 H   H1   . HOH  B ?   671 .     5.3772     2.4979    33.1526  0.0  0.0  ?  ?  ?  ?  ?  .    671  HOH B   H1     1
+ATOM   2075 H   H2   . HOH  B ?   671 .     4.9978     3.9501    32.9544  0.0  0.0  ?  ?  ?  ?  ?  .    671  HOH B   H2     1
+ATOM   2076 O   O    . HOH  B ?   672 .     6.7917    13.7212    29.2684  0.0  0.0  ?  ?  ?  ?  ?  .    672  HOH B    O     1
+ATOM   2077 H   H1   . HOH  B ?   672 .     7.7395    13.8526    29.2934  0.0  0.0  ?  ?  ?  ?  ?  .    672  HOH B   H1     1
+ATOM   2078 H   H2   . HOH  B ?   672 .     6.4779    14.3585    28.6269  0.0  0.0  ?  ?  ?  ?  ?  .    672  HOH B   H2     1
+ATOM   2079 O   O    . HOH  B ?   673 .   -20.1358    -0.8937    21.2989  0.0  0.0  ?  ?  ?  ?  ?  .    673  HOH B    O     1
+ATOM   2080 H   H1   . HOH  B ?   673 .   -20.6694    -0.4009    21.9224  0.0  0.0  ?  ?  ?  ?  ?  .    673  HOH B   H1     1
+ATOM   2081 H   H2   . HOH  B ?   673 .   -20.7713    -1.3333    20.7340  0.0  0.0  ?  ?  ?  ?  ?  .    673  HOH B   H2     1
+ATOM   2082 O   O    . HOH  B ?   674 .     0.6196    12.4248    34.5543  0.0  0.0  ?  ?  ?  ?  ?  .    674  HOH B    O     1
+ATOM   2083 H   H1   . HOH  B ?   674 .     1.3545    12.9587    34.2526  0.0  0.0  ?  ?  ?  ?  ?  .    674  HOH B   H1     1
+ATOM   2084 H   H2   . HOH  B ?   674 .     0.0539    13.0383    35.0233  0.0  0.0  ?  ?  ?  ?  ?  .    674  HOH B   H2     1
+ATOM   2085 O   O    . HOH  B ?   675 .   -16.6389     4.7140    24.8329  0.0  0.0  ?  ?  ?  ?  ?  .    675  HOH B    O     1
+ATOM   2086 H   H1   . HOH  B ?   675 .   -16.4379     5.5887    25.1658  0.0  0.0  ?  ?  ?  ?  ?  .    675  HOH B   H1     1
+ATOM   2087 H   H2   . HOH  B ?   675 .   -17.4613     4.8221    24.3553  0.0  0.0  ?  ?  ?  ?  ?  .    675  HOH B   H2     1
+ATOM   2088 O   O    . HOH  B ?   676 .     4.1992    -8.0635    27.1786  0.0  0.0  ?  ?  ?  ?  ?  .    676  HOH B    O     1
+ATOM   2089 H   H1   . HOH  B ?   676 .     4.4044    -7.2851    26.6607  0.0  0.0  ?  ?  ?  ?  ?  .    676  HOH B   H1     1
+ATOM   2090 H   H2   . HOH  B ?   676 .     4.8056    -8.0264    27.9183  0.0  0.0  ?  ?  ?  ?  ?  .    676  HOH B   H2     1
+ATOM   2091 O   O    . HOH  B ?   677 .   -20.5296    -1.6817    33.0215  0.0  0.0  ?  ?  ?  ?  ?  .    677  HOH B    O     1
+ATOM   2092 H   H1   . HOH  B ?   677 .   -19.7139    -1.3440    32.6516  0.0  0.0  ?  ?  ?  ?  ?  .    677  HOH B   H1     1
+ATOM   2093 H   H2   . HOH  B ?   677 .   -20.3909    -1.6598    33.9684  0.0  0.0  ?  ?  ?  ?  ?  .    677  HOH B   H2     1
+ATOM   2094 O   O    . HOH  B ?   678 .    -6.3800    -4.9105    23.2225  0.0  0.0  ?  ?  ?  ?  ?  .    678  HOH B    O     1
+ATOM   2095 H   H1   . HOH  B ?   678 .    -5.9595    -4.6498    22.4031  0.0  0.0  ?  ?  ?  ?  ?  .    678  HOH B   H1     1
+ATOM   2096 H   H2   . HOH  B ?   678 .    -6.4948    -4.0915    23.7045  0.0  0.0  ?  ?  ?  ?  ?  .    678  HOH B   H2     1
+ATOM   2097 O   O    . HOH  B ?   679 .     9.1139     1.6150    35.8966  0.0  0.0  ?  ?  ?  ?  ?  .    679  HOH B    O     1
+ATOM   2098 H   H1   . HOH  B ?   679 .    10.0362     1.8530    35.9916  0.0  0.0  ?  ?  ?  ?  ?  .    679  HOH B   H1     1
+ATOM   2099 H   H2   . HOH  B ?   679 .     8.8992     1.1577    36.7097  0.0  0.0  ?  ?  ?  ?  ?  .    679  HOH B   H2     1
+ATOM   2100 O   O    . HOH  B ?   680 .   -16.3965     3.0475    27.0014  0.0  0.0  ?  ?  ?  ?  ?  .    680  HOH B    O     1
+ATOM   2101 H   H1   . HOH  B ?   680 .   -17.1797     3.4230    27.4037  0.0  0.0  ?  ?  ?  ?  ?  .    680  HOH B   H1     1
+ATOM   2102 H   H2   . HOH  B ?   680 .   -16.3575     3.4477    26.1327  0.0  0.0  ?  ?  ?  ?  ?  .    680  HOH B   H2     1
+ATOM   2103 O   O    . HOH  B ?   681 .    -1.0852    -4.4052    26.1400  0.0  0.0  ?  ?  ?  ?  ?  .    681  HOH B    O     1
+ATOM   2104 H   H1   . HOH  B ?   681 .    -1.6232    -3.8301    26.6842  0.0  0.0  ?  ?  ?  ?  ?  .    681  HOH B   H1     1
+ATOM   2105 H   H2   . HOH  B ?   681 .    -0.4928    -4.8345    26.7572  0.0  0.0  ?  ?  ?  ?  ?  .    681  HOH B   H2     1
+ATOM   2106 O   O    . HOH  B ?   682 .    -3.7786    -9.5085    21.8267  0.0  0.0  ?  ?  ?  ?  ?  .    682  HOH B    O     1
+ATOM   2107 H   H1   . HOH  B ?   682 .    -3.4746    -9.8857    22.6523  0.0  0.0  ?  ?  ?  ?  ?  .    682  HOH B   H1     1
+ATOM   2108 H   H2   . HOH  B ?   682 .    -4.1528    -8.6625    22.0728  0.0  0.0  ?  ?  ?  ?  ?  .    682  HOH B   H2     1
+ATOM   2109 O   O    . HOH  B ?   683 .   -14.7016     3.1068    34.3620  0.0  0.0  ?  ?  ?  ?  ?  .    683  HOH B    O     1
+ATOM   2110 H   H1   . HOH  B ?   683 .   -15.3600     2.5069    34.0115  0.0  0.0  ?  ?  ?  ?  ?  .    683  HOH B   H1     1
+ATOM   2111 H   H2   . HOH  B ?   683 .   -13.9250     2.5622    34.4907  0.0  0.0  ?  ?  ?  ?  ?  .    683  HOH B   H2     1
+ATOM   2112 O   O    . HOH  B ?   684 .   -14.5259    -8.0327    31.4719  0.0  0.0  ?  ?  ?  ?  ?  .    684  HOH B    O     1
+ATOM   2113 H   H1   . HOH  B ?   684 .   -13.6519    -8.3668    31.6738  0.0  0.0  ?  ?  ?  ?  ?  .    684  HOH B   H1     1
+ATOM   2114 H   H2   . HOH  B ?   684 .   -14.9682    -7.9901    32.3197  0.0  0.0  ?  ?  ?  ?  ?  .    684  HOH B   H2     1
+ATOM   2115 O   O    . HOH  B ?   685 .   -18.9258     1.9530    29.5484  0.0  0.0  ?  ?  ?  ?  ?  .    685  HOH B    O     1
+ATOM   2116 H   H1   . HOH  B ?   685 .   -19.5055     1.4341    30.1059  0.0  0.0  ?  ?  ?  ?  ?  .    685  HOH B   H1     1
+ATOM   2117 H   H2   . HOH  B ?   685 .   -18.4217     1.3045    29.0568  0.0  0.0  ?  ?  ?  ?  ?  .    685  HOH B   H2     1
+ATOM   2118 O   O    . HOH  B ?   686 .   -17.2309     0.5163    27.8313  0.0  0.0  ?  ?  ?  ?  ?  .    686  HOH B    O     1
+ATOM   2119 H   H1   . HOH  B ?   686 .   -16.8503     1.3241    27.4864  0.0  0.0  ?  ?  ?  ?  ?  .    686  HOH B   H1     1
+ATOM   2120 H   H2   . HOH  B ?   686 .   -17.0328    -0.1447    27.1679  0.0  0.0  ?  ?  ?  ?  ?  .    686  HOH B   H2     1
+ATOM   2121 O   O    . HOH  B ?   687 .     6.2102    -3.3530    14.3874  0.0  0.0  ?  ?  ?  ?  ?  .    687  HOH B    O     1
+ATOM   2122 H   H1   . HOH  B ?   687 .     6.6975    -2.5717    14.1258  0.0  0.0  ?  ?  ?  ?  ?  .    687  HOH B   H1     1
+ATOM   2123 H   H2   . HOH  B ?   687 .     5.9798    -3.7796    13.5621  0.0  0.0  ?  ?  ?  ?  ?  .    687  HOH B   H2     1
+ATOM   2124 O   O    . HOH  B ?   688 .   -14.4294    -4.4124     7.5282  0.0  0.0  ?  ?  ?  ?  ?  .    688  HOH B    O     1
+ATOM   2125 H   H1   . HOH  B ?   688 .   -14.2789    -3.4684     7.5779  0.0  0.0  ?  ?  ?  ?  ?  .    688  HOH B   H1     1
+ATOM   2126 H   H2   . HOH  B ?   688 .   -13.6694    -4.7997     7.9626  0.0  0.0  ?  ?  ?  ?  ?  .    688  HOH B   H2     1
+ATOM   2127 O   O    . HOH  B ?   689 .   -15.6367    -6.1874    21.6864  0.0  0.0  ?  ?  ?  ?  ?  .    689  HOH B    O     1
+ATOM   2128 H   H1   . HOH  B ?   689 .   -15.1124    -6.0114    20.9051  0.0  0.0  ?  ?  ?  ?  ?  .    689  HOH B   H1     1
+ATOM   2129 H   H2   . HOH  B ?   689 .   -16.3436    -5.5429    21.6512  0.0  0.0  ?  ?  ?  ?  ?  .    689  HOH B   H2     1
+ATOM   2130 O   O    . HOH  B ?   690 .    -4.9990    -2.1447    26.6074  0.0  0.0  ?  ?  ?  ?  ?  .    690  HOH B    O     1
+ATOM   2131 H   H1   . HOH  B ?   690 .    -5.2169    -1.3192    27.0401  0.0  0.0  ?  ?  ?  ?  ?  .    690  HOH B   H1     1
+ATOM   2132 H   H2   . HOH  B ?   690 .    -5.5485    -2.1573    25.8237  0.0  0.0  ?  ?  ?  ?  ?  .    690  HOH B   H2     1
+ATOM   2133 O   O    . HOH  B ?   691 .   -19.0302    17.6164    29.8600  0.0  0.0  ?  ?  ?  ?  ?  .    691  HOH B    O     1
+ATOM   2134 H   H1   . HOH  B ?   691 .   -19.5257    16.8075    29.9889  0.0  0.0  ?  ?  ?  ?  ?  .    691  HOH B   H1     1
+ATOM   2135 H   H2   . HOH  B ?   691 .   -19.5488    18.1177    29.2307  0.0  0.0  ?  ?  ?  ?  ?  .    691  HOH B   H2     1
+ATOM   2136 O   O    . HOH  B ?   692 .     7.2874     1.0646    29.1266  0.0  0.0  ?  ?  ?  ?  ?  .    692  HOH B    O     1
+ATOM   2137 H   H1   . HOH  B ?   692 .     6.3884     0.8106    29.3353  0.0  0.0  ?  ?  ?  ?  ?  .    692  HOH B   H1     1
+ATOM   2138 H   H2   . HOH  B ?   692 .     7.5428     1.6505    29.8392  0.0  0.0  ?  ?  ?  ?  ?  .    692  HOH B   H2     1
+ATOM   2139 O   O    . HOH  B ?   693 .   -18.1828    -6.8181    24.8486  0.0  0.0  ?  ?  ?  ?  ?  .    693  HOH B    O     1
+ATOM   2140 H   H1   . HOH  B ?   693 .   -18.0888    -7.3114    24.0337  0.0  0.0  ?  ?  ?  ?  ?  .    693  HOH B   H1     1
+ATOM   2141 H   H2   . HOH  B ?   693 .   -18.7466    -6.0796    24.6184  0.0  0.0  ?  ?  ?  ?  ?  .    693  HOH B   H2     1
+ATOM   2142 O   O    . HOH  B ?   694 .   -15.9708    -7.9774    12.7933  0.0  0.0  ?  ?  ?  ?  ?  .    694  HOH B    O     1
+ATOM   2143 H   H1   . HOH  B ?   694 .   -15.0929    -7.5964    12.8120  0.0  0.0  ?  ?  ?  ?  ?  .    694  HOH B   H1     1
+ATOM   2144 H   H2   . HOH  B ?   694 .   -16.4973    -7.3432    12.3066  0.0  0.0  ?  ?  ?  ?  ?  .    694  HOH B   H2     1
+ATOM   2145 O   O    . HOH  B ?   695 .     2.4174    -0.5685    28.9485  0.0  0.0  ?  ?  ?  ?  ?  .    695  HOH B    O     1
+ATOM   2146 H   H1   . HOH  B ?   695 .     1.5012    -0.7910    28.7830  0.0  0.0  ?  ?  ?  ?  ?  .    695  HOH B   H1     1
+ATOM   2147 H   H2   . HOH  B ?   695 .     2.5986    -0.9281    29.8169  0.0  0.0  ?  ?  ?  ?  ?  .    695  HOH B   H2     1
+ATOM   2148 O   O    . HOH  B ?   696 .     8.0715     8.7940    26.8891  0.0  0.0  ?  ?  ?  ?  ?  .    696  HOH B    O     1
+ATOM   2149 H   H1   . HOH  B ?   696 .     7.9053     9.0256    27.8029  0.0  0.0  ?  ?  ?  ?  ?  .    696  HOH B   H1     1
+ATOM   2150 H   H2   . HOH  B ?   696 .     8.0545     9.6298    26.4228  0.0  0.0  ?  ?  ?  ?  ?  .    696  HOH B   H2     1
+ATOM   2151 O   O    . HOH  B ?   697 .    -0.1942    14.6890     7.7187  0.0  0.0  ?  ?  ?  ?  ?  .    697  HOH B    O     1
+ATOM   2152 H   H1   . HOH  B ?   697 .    -0.8443    15.1092     8.2817  0.0  0.0  ?  ?  ?  ?  ?  .    697  HOH B   H1     1
+ATOM   2153 H   H2   . HOH  B ?   697 .     0.1059    15.3869     7.1363  0.0  0.0  ?  ?  ?  ?  ?  .    697  HOH B   H2     1
+ATOM   2154 O   O    . HOH  B ?   698 .     3.6272     3.7128    20.0532  0.0  0.0  ?  ?  ?  ?  ?  .    698  HOH B    O     1
+ATOM   2155 H   H1   . HOH  B ?   698 .     3.9025     4.5677    19.7224  0.0  0.0  ?  ?  ?  ?  ?  .    698  HOH B   H1     1
+ATOM   2156 H   H2   . HOH  B ?   698 .     4.0522     3.6378    20.9076  0.0  0.0  ?  ?  ?  ?  ?  .    698  HOH B   H2     1
+ATOM   2157 O   O    . HOH  B ?   699 .     2.2702     3.2030    11.1219  0.0  0.0  ?  ?  ?  ?  ?  .    699  HOH B    O     1
+ATOM   2158 H   H1   . HOH  B ?   699 .     1.4455     3.4341    11.5494  0.0  0.0  ?  ?  ?  ?  ?  .    699  HOH B   H1     1
+ATOM   2159 H   H2   . HOH  B ?   699 .     2.0302     2.5291    10.4859  0.0  0.0  ?  ?  ?  ?  ?  .    699  HOH B   H2     1
+ATOM   2160 O   O    . HOH  B ?   700 .    -1.2087   -12.3380    24.0190  0.0  0.0  ?  ?  ?  ?  ?  .    700  HOH B    O     1
+ATOM   2161 H   H1   . HOH  B ?   700 .    -1.0885   -12.6292    23.1151  0.0  0.0  ?  ?  ?  ?  ?  .    700  HOH B   H1     1
+ATOM   2162 H   H2   . HOH  B ?   700 .    -2.0164   -11.8246    24.0004  0.0  0.0  ?  ?  ?  ?  ?  .    700  HOH B   H2     1
+ATOM   2163 O   O    . HOH  B ?   701 .     4.3553    14.4860    27.0871  0.0  0.0  ?  ?  ?  ?  ?  .    701  HOH B    O     1
+ATOM   2164 H   H1   . HOH  B ?   701 .     4.9472    14.1042    26.4389  0.0  0.0  ?  ?  ?  ?  ?  .    701  HOH B   H1     1
+ATOM   2165 H   H2   . HOH  B ?   701 .     3.5000    14.4913    26.6575  0.0  0.0  ?  ?  ?  ?  ?  .    701  HOH B   H2     1
+ATOM   2166 O   O    . HOH  B ?   702 .     1.9858    19.7605    11.4506  0.0  0.0  ?  ?  ?  ?  ?  .    702  HOH B    O     1
+ATOM   2167 H   H1   . HOH  B ?   702 .     1.4351    20.5433    11.4359  0.0  0.0  ?  ?  ?  ?  ?  .    702  HOH B   H1     1
+ATOM   2168 H   H2   . HOH  B ?   702 .     2.3576    19.7452    12.3325  0.0  0.0  ?  ?  ?  ?  ?  .    702  HOH B   H2     1
+ATOM   2169 O   O    . HOH  B ?   703 .    -3.9205    -8.1088    13.6851  0.0  0.0  ?  ?  ?  ?  ?  .    703  HOH B    O     1
+ATOM   2170 H   H1   . HOH  B ?   703 .    -3.3433    -8.4364    12.9954  0.0  0.0  ?  ?  ?  ?  ?  .    703  HOH B   H1     1
+ATOM   2171 H   H2   . HOH  B ?   703 .    -3.3305    -7.8790    14.4029  0.0  0.0  ?  ?  ?  ?  ?  .    703  HOH B   H2     1
+ATOM   2172 O   O    . HOH  B ?   704 .    -2.3120    -7.4695    15.7489  0.0  0.0  ?  ?  ?  ?  ?  .    704  HOH B    O     1
+ATOM   2173 H   H1   . HOH  B ?   704 .    -2.3099    -6.5316    15.9399  0.0  0.0  ?  ?  ?  ?  ?  .    704  HOH B   H1     1
+ATOM   2174 H   H2   . HOH  B ?   704 .    -2.6749    -7.8741    16.5369  0.0  0.0  ?  ?  ?  ?  ?  .    704  HOH B   H2     1
+ATOM   2175 O   O    . HOH  B ?   705 .     0.7205    12.4335     9.1170  0.0  0.0  ?  ?  ?  ?  ?  .    705  HOH B    O     1
+ATOM   2176 H   H1   . HOH  B ?   705 .     0.3728    13.1837     8.6349  0.0  0.0  ?  ?  ?  ?  ?  .    705  HOH B   H1     1
+ATOM   2177 H   H2   . HOH  B ?   705 .     0.4576    12.5884    10.0243  0.0  0.0  ?  ?  ?  ?  ?  .    705  HOH B   H2     1
+ATOM   2178 O   O    . HOH  B ?   706 .    -0.3221   -11.8973    26.5704  0.0  0.0  ?  ?  ?  ?  ?  .    706  HOH B    O     1
+ATOM   2179 H   H1   . HOH  B ?   706 .    -0.0180   -12.7445    26.8959  0.0  0.0  ?  ?  ?  ?  ?  .    706  HOH B   H1     1
+ATOM   2180 H   H2   . HOH  B ?   706 .    -0.5554   -12.0610    25.6566  0.0  0.0  ?  ?  ?  ?  ?  .    706  HOH B   H2     1
+ATOM   2181 O   O    . HOH  B ?   707 .     6.8854    10.5375    15.1389  0.0  0.0  ?  ?  ?  ?  ?  .    707  HOH B    O     1
+ATOM   2182 H   H1   . HOH  B ?   707 .     6.2999    11.0831    15.6641  0.0  0.0  ?  ?  ?  ?  ?  .    707  HOH B   H1     1
+ATOM   2183 H   H2   . HOH  B ?   707 .     6.3445     9.7952    14.8696  0.0  0.0  ?  ?  ?  ?  ?  .    707  HOH B   H2     1
+ATOM   2184 O   O    . HOH  B ?   708 .     0.6367    -9.8863    12.0891  0.0  0.0  ?  ?  ?  ?  ?  .    708  HOH B    O     1
+ATOM   2185 H   H1   . HOH  B ?   708 .     0.9287    -9.8837    13.0007  0.0  0.0  ?  ?  ?  ?  ?  .    708  HOH B   H1     1
+ATOM   2186 H   H2   . HOH  B ?   708 .     1.2623    -9.3217    11.6351  0.0  0.0  ?  ?  ?  ?  ?  .    708  HOH B   H2     1
+ATOM   2187 O   O    . HOH  B ?   709 .     1.2664    -1.4870    23.0749  0.0  0.0  ?  ?  ?  ?  ?  .    709  HOH B    O     1
+ATOM   2188 H   H1   . HOH  B ?   709 .     1.3797    -1.8205    22.1849  0.0  0.0  ?  ?  ?  ?  ?  .    709  HOH B   H1     1
+ATOM   2189 H   H2   . HOH  B ?   709 .     2.0985    -1.6744    23.5093  0.0  0.0  ?  ?  ?  ?  ?  .    709  HOH B   H2     1
+ATOM   2190 O   O    . HOH  B ?   710 .     7.9942     6.8486    14.6691  0.0  0.0  ?  ?  ?  ?  ?  .    710  HOH B    O     1
+ATOM   2191 H   H1   . HOH  B ?   710 .     8.2021     6.8540    15.6034  0.0  0.0  ?  ?  ?  ?  ?  .    710  HOH B   H1     1
+ATOM   2192 H   H2   . HOH  B ?   710 .     8.7650     7.2306    14.2495  0.0  0.0  ?  ?  ?  ?  ?  .    710  HOH B   H2     1
+ATOM   2193 O   O    . HOH  B ?   711 .   -19.2912    14.2286    22.3426  0.0  0.0  ?  ?  ?  ?  ?  .    711  HOH B    O     1
+ATOM   2194 H   H1   . HOH  B ?   711 .   -20.1198    14.4027    22.7890  0.0  0.0  ?  ?  ?  ?  ?  .    711  HOH B   H1     1
+ATOM   2195 H   H2   . HOH  B ?   711 .   -19.5366    14.0846    21.4286  0.0  0.0  ?  ?  ?  ?  ?  .    711  HOH B   H2     1
+ATOM   2196 O   O    . HOH  B ?   712 .   -19.3553    16.2949    24.8342  0.0  0.0  ?  ?  ?  ?  ?  .    712  HOH B    O     1
+ATOM   2197 H   H1   . HOH  B ?   712 .   -18.4956    16.2010    25.2446  0.0  0.0  ?  ?  ?  ?  ?  .    712  HOH B   H1     1
+ATOM   2198 H   H2   . HOH  B ?   712 .   -19.1777    16.7353    24.0031  0.0  0.0  ?  ?  ?  ?  ?  .    712  HOH B   H2     1
+ATOM   2199 O   O    . HOH  B ?   713 .   -18.5698     6.5975    27.4342  0.0  0.0  ?  ?  ?  ?  ?  .    713  HOH B    O     1
+ATOM   2200 H   H1   . HOH  B ?   713 .   -19.4789     6.8948    27.4707  0.0  0.0  ?  ?  ?  ?  ?  .    713  HOH B   H1     1
+ATOM   2201 H   H2   . HOH  B ?   713 .   -18.6257     5.6447    27.5068  0.0  0.0  ?  ?  ?  ?  ?  .    713  HOH B   H2     1
+ATOM   2202 O   O    . HOH  B ?   714 .   -19.2465    19.0712    10.6851  0.0  0.0  ?  ?  ?  ?  ?  .    714  HOH B    O     1
+ATOM   2203 H   H1   . HOH  B ?   714 .   -19.1719    18.7216     9.7971  0.0  0.0  ?  ?  ?  ?  ?  .    714  HOH B   H1     1
+ATOM   2204 H   H2   . HOH  B ?   714 .   -18.3420    19.2175    10.9621  0.0  0.0  ?  ?  ?  ?  ?  .    714  HOH B   H2     1
+ATOM   2205 O   O    . HOH  B ?   715 .    -2.6095     9.4285    13.5094  0.0  0.0  ?  ?  ?  ?  ?  .    715  HOH B    O     1
+ATOM   2206 H   H1   . HOH  B ?   715 .    -3.4780     9.2364    13.8630  0.0  0.0  ?  ?  ?  ?  ?  .    715  HOH B   H1     1
+ATOM   2207 H   H2   . HOH  B ?   715 .    -2.6797     9.2246    12.5768  0.0  0.0  ?  ?  ?  ?  ?  .    715  HOH B   H2     1
+ATOM   2208 O   O    . HOH  B ?   716 .     4.4843    13.8965    35.8613  0.0  0.0  ?  ?  ?  ?  ?  .    716  HOH B    O     1
+ATOM   2209 H   H1   . HOH  B ?   716 .     5.1825    13.3735    35.4671  0.0  0.0  ?  ?  ?  ?  ?  .    716  HOH B   H1     1
+ATOM   2210 H   H2   . HOH  B ?   716 .     3.8046    13.9353    35.1885  0.0  0.0  ?  ?  ?  ?  ?  .    716  HOH B   H2     1
+ATOM   2211 O   O    . HOH  B ?   717 .     5.2047     6.0627    19.6695  0.0  0.0  ?  ?  ?  ?  ?  .    717  HOH B    O     1
+ATOM   2212 H   H1   . HOH  B ?   717 .     5.1417     6.4772    20.5300  0.0  0.0  ?  ?  ?  ?  ?  .    717  HOH B   H1     1
+ATOM   2213 H   H2   . HOH  B ?   717 .     5.9406     5.4557    19.7489  0.0  0.0  ?  ?  ?  ?  ?  .    717  HOH B   H2     1
+ATOM   2214 O   O    . HOH  B ?   718 .     0.1961    12.6993    11.8894  0.0  0.0  ?  ?  ?  ?  ?  .    718  HOH B    O     1
+ATOM   2215 H   H1   . HOH  B ?   718 .    -0.1835    12.1568    12.5807  0.0  0.0  ?  ?  ?  ?  ?  .    718  HOH B   H1     1
+ATOM   2216 H   H2   . HOH  B ?   718 .     1.1415    12.6305    12.0222  0.0  0.0  ?  ?  ?  ?  ?  .    718  HOH B   H2     1
+ATOM   2217 O   O    . HOH  B ?   719 .     2.4108     9.7906    18.2215  0.0  0.0  ?  ?  ?  ?  ?  .    719  HOH B    O     1
+ATOM   2218 H   H1   . HOH  B ?   719 .     2.5734    10.4090    17.5092  0.0  0.0  ?  ?  ?  ?  ?  .    719  HOH B   H1     1
+ATOM   2219 H   H2   . HOH  B ?   719 .     3.1763     9.2160    18.2199  0.0  0.0  ?  ?  ?  ?  ?  .    719  HOH B   H2     1
+ATOM   2220 O   O    . HOH  B ?   720 .     1.3854    17.0187    11.7929  0.0  0.0  ?  ?  ?  ?  ?  .    720  HOH B    O     1
+ATOM   2221 H   H1   . HOH  B ?   720 .     1.6088    16.5919    10.9657  0.0  0.0  ?  ?  ?  ?  ?  .    720  HOH B   H1     1
+ATOM   2222 H   H2   . HOH  B ?   720 .     1.5011    17.9530    11.6198  0.0  0.0  ?  ?  ?  ?  ?  .    720  HOH B   H2     1
+ATOM   2223 O   O    . HOH  B ?   721 .     2.7887    12.0274    12.6386  0.0  0.0  ?  ?  ?  ?  ?  .    721  HOH B    O     1
+ATOM   2224 H   H1   . HOH  B ?   721 .     2.7250    11.0767    12.5474  0.0  0.0  ?  ?  ?  ?  ?  .    721  HOH B   H1     1
+ATOM   2225 H   H2   . HOH  B ?   721 .     3.7236    12.1950    12.7572  0.0  0.0  ?  ?  ?  ?  ?  .    721  HOH B   H2     1
+ATOM   2226 O   O    . HOH  B ?   722 .   -17.2325    12.2065    28.8800  0.0  0.0  ?  ?  ?  ?  ?  .    722  HOH B    O     1
+ATOM   2227 H   H1   . HOH  B ?   722 .   -17.4063    12.4488    27.9704  0.0  0.0  ?  ?  ?  ?  ?  .    722  HOH B   H1     1
+ATOM   2228 H   H2   . HOH  B ?   722 .   -17.5194    12.9646    29.3892  0.0  0.0  ?  ?  ?  ?  ?  .    722  HOH B   H2     1
+ATOM   2229 O   O    . HOH  B ?   723 .     4.9043    -7.3418    19.0726  0.0  0.0  ?  ?  ?  ?  ?  .    723  HOH B    O     1
+ATOM   2230 H   H1   . HOH  B ?   723 .     4.4890    -7.9899    18.5036  0.0  0.0  ?  ?  ?  ?  ?  .    723  HOH B   H1     1
+ATOM   2231 H   H2   . HOH  B ?   723 .     5.7714    -7.2072    18.6902  0.0  0.0  ?  ?  ?  ?  ?  .    723  HOH B   H2     1
+ATOM   2232 O   O    . HOH  B ?   724 .   -16.7069    14.9123    22.8145  0.0  0.0  ?  ?  ?  ?  ?  .    724  HOH B    O     1
+ATOM   2233 H   H1   . HOH  B ?   724 .   -17.5809    14.5419    22.6914  0.0  0.0  ?  ?  ?  ?  ?  .    724  HOH B   H1     1
+ATOM   2234 H   H2   . HOH  B ?   724 .   -16.6474    15.6091    22.1609  0.0  0.0  ?  ?  ?  ?  ?  .    724  HOH B   H2     1
+ATOM   2235 O   O    . HOH  B ?   725 .     4.0323    10.0462    10.1577  0.0  0.0  ?  ?  ?  ?  ?  .    725  HOH B    O     1
+ATOM   2236 H   H1   . HOH  B ?   725 .     4.5994    10.8146    10.2218  0.0  0.0  ?  ?  ?  ?  ?  .    725  HOH B   H1     1
+ATOM   2237 H   H2   . HOH  B ?   725 .     4.4212     9.5184     9.4602  0.0  0.0  ?  ?  ?  ?  ?  .    725  HOH B   H2     1
+ATOM   2238 O   O    . HOH  B ?   726 .     4.5518     4.5344    10.1378  0.0  0.0  ?  ?  ?  ?  ?  .    726  HOH B    O     1
+ATOM   2239 H   H1   . HOH  B ?   726 .     4.7516     3.8889     9.4598  0.0  0.0  ?  ?  ?  ?  ?  .    726  HOH B   H1     1
+ATOM   2240 H   H2   . HOH  B ?   726 .     3.7192     4.2425    10.5092  0.0  0.0  ?  ?  ?  ?  ?  .    726  HOH B   H2     1
+ATOM   2241 O   O    . HOH  B ?   727 .   -18.6488    12.5727    36.6006  0.0  0.0  ?  ?  ?  ?  ?  .    727  HOH B    O     1
+ATOM   2242 H   H1   . HOH  B ?   727 .   -18.7185    11.9793    37.3484  0.0  0.0  ?  ?  ?  ?  ?  .    727  HOH B   H1     1
+ATOM   2243 H   H2   . HOH  B ?   727 .   -17.7436    12.4794    36.3037  0.0  0.0  ?  ?  ?  ?  ?  .    727  HOH B   H2     1
+ATOM   2244 O   O    . HOH  B ?   728 .     5.6331     9.1374    29.8051  0.0  0.0  ?  ?  ?  ?  ?  .    728  HOH B    O     1
+ATOM   2245 H   H1   . HOH  B ?   728 .     6.1686     9.8129    29.3889  0.0  0.0  ?  ?  ?  ?  ?  .    728  HOH B   H1     1
+ATOM   2246 H   H2   . HOH  B ?   728 .     5.0113     8.8726    29.1272  0.0  0.0  ?  ?  ?  ?  ?  .    728  HOH B   H2     1
+ATOM   2247 O   O    . HOH  B ?   729 .     7.1677     4.2496    20.3440  0.0  0.0  ?  ?  ?  ?  ?  .    729  HOH B    O     1
+ATOM   2248 H   H1   . HOH  B ?   729 .     7.1984     3.4047    19.8950  0.0  0.0  ?  ?  ?  ?  ?  .    729  HOH B   H1     1
+ATOM   2249 H   H2   . HOH  B ?   729 .     8.0860     4.4813    20.4823  0.0  0.0  ?  ?  ?  ?  ?  .    729  HOH B   H2     1
+ATOM   2250 O   O    . HOH  B ?   730 .     0.7474     6.8411    15.4253  0.0  0.0  ?  ?  ?  ?  ?  .    730  HOH B    O     1
+ATOM   2251 H   H1   . HOH  B ?   730 .     0.1325     7.1747    16.0786  0.0  0.0  ?  ?  ?  ?  ?  .    730  HOH B   H1     1
+ATOM   2252 H   H2   . HOH  B ?   730 .     0.1962     6.5839    14.6862  0.0  0.0  ?  ?  ?  ?  ?  .    730  HOH B   H2     1
+ATOM   2253 O   O    . HOH  B ?   731 .    -0.7766    14.5757    35.6407  0.0  0.0  ?  ?  ?  ?  ?  .    731  HOH B    O     1
+ATOM   2254 H   H1   . HOH  B ?   731 .    -1.6697    14.7800    35.3637  0.0  0.0  ?  ?  ?  ?  ?  .    731  HOH B   H1     1
+ATOM   2255 H   H2   . HOH  B ?   731 .    -0.2337    15.2315    35.2031  0.0  0.0  ?  ?  ?  ?  ?  .    731  HOH B   H2     1
+ATOM   2256 O   O    . HOH  B ?   732 .     2.7306     8.3751    22.7269  0.0  0.0  ?  ?  ?  ?  ?  .    732  HOH B    O     1
+ATOM   2257 H   H1   . HOH  B ?   732 .     2.1961     9.0832    22.3673  0.0  0.0  ?  ?  ?  ?  ?  .    732  HOH B   H1     1
+ATOM   2258 H   H2   . HOH  B ?   732 .     3.0177     8.7007    23.5800  0.0  0.0  ?  ?  ?  ?  ?  .    732  HOH B   H2     1
+ATOM   2259 O   O    . HOH  B ?   733 .    -0.5974    11.1230    14.0179  0.0  0.0  ?  ?  ?  ?  ?  .    733  HOH B    O     1
+ATOM   2260 H   H1   . HOH  B ?   733 .    -1.3156    10.5217    13.8209  0.0  0.0  ?  ?  ?  ?  ?  .    733  HOH B   H1     1
+ATOM   2261 H   H2   . HOH  B ?   733 .     0.1459    10.5528    14.2144  0.0  0.0  ?  ?  ?  ?  ?  .    733  HOH B   H2     1
+ATOM   2262 O   O    . HOH  B ?   734 .     3.5883     6.8366    15.6531  0.0  0.0  ?  ?  ?  ?  ?  .    734  HOH B    O     1
+ATOM   2263 H   H1   . HOH  B ?   734 .     3.8035     5.9077    15.5686  0.0  0.0  ?  ?  ?  ?  ?  .    734  HOH B   H1     1
+ATOM   2264 H   H2   . HOH  B ?   734 .     2.6396     6.8751    15.5319  0.0  0.0  ?  ?  ?  ?  ?  .    734  HOH B   H2     1
+ATOM   2265 O   O    . HOH  B ?   735 .     6.5927    14.8744    13.1271  0.0  0.0  ?  ?  ?  ?  ?  .    735  HOH B    O     1
+ATOM   2266 H   H1   . HOH  B ?   735 .     7.2330    14.1630    13.1402  0.0  0.0  ?  ?  ?  ?  ?  .    735  HOH B   H1     1
+ATOM   2267 H   H2   . HOH  B ?   735 .     6.0516    14.6961    12.3579  0.0  0.0  ?  ?  ?  ?  ?  .    735  HOH B   H2     1
+ATOM   2268 O   O    . HOH  B ?   736 .     6.3238    13.4955    25.3752  0.0  0.0  ?  ?  ?  ?  ?  .    736  HOH B    O     1
+ATOM   2269 H   H1   . HOH  B ?   736 .     6.1851    12.9457    24.6040  0.0  0.0  ?  ?  ?  ?  ?  .    736  HOH B   H1     1
+ATOM   2270 H   H2   . HOH  B ?   736 .     7.0155    14.1038    25.1151  0.0  0.0  ?  ?  ?  ?  ?  .    736  HOH B   H2     1
+ATOM   2271 O   O    . HOH  B ?   737 .     8.6360     3.9385    24.8786  0.0  0.0  ?  ?  ?  ?  ?  .    737  HOH B    O     1
+ATOM   2272 H   H1   . HOH  B ?   737 .     8.1937     4.2746    25.6582  0.0  0.0  ?  ?  ?  ?  ?  .    737  HOH B   H1     1
+ATOM   2273 H   H2   . HOH  B ?   737 .     7.9725     3.4099    24.4354  0.0  0.0  ?  ?  ?  ?  ?  .    737  HOH B   H2     1
+ATOM   2274 O   O    . HOH  B ?   738 .    -3.0066    12.0301    24.6796  0.0  0.0  ?  ?  ?  ?  ?  .    738  HOH B    O     1
+ATOM   2275 H   H1   . HOH  B ?   738 .    -3.0107    11.2423    24.1359  0.0  0.0  ?  ?  ?  ?  ?  .    738  HOH B   H1     1
+ATOM   2276 H   H2   . HOH  B ?   738 .    -3.4426    12.6933    24.1444  0.0  0.0  ?  ?  ?  ?  ?  .    738  HOH B   H2     1
+ATOM   2277 O   O    . HOH  B ?   739 .     4.6559    -9.0705     9.8430  0.0  0.0  ?  ?  ?  ?  ?  .    739  HOH B    O     1
+ATOM   2278 H   H1   . HOH  B ?   739 .     3.7856    -8.6771     9.9067  0.0  0.0  ?  ?  ?  ?  ?  .    739  HOH B   H1     1
+ATOM   2279 H   H2   . HOH  B ?   739 .     4.6168    -9.8343    10.4187  0.0  0.0  ?  ?  ?  ?  ?  .    739  HOH B   H2     1
+ATOM   2280 O   O    . HOH  B ?   740 .     7.0586     5.3491    11.0639  0.0  0.0  ?  ?  ?  ?  ?  .    740  HOH B    O     1
+ATOM   2281 H   H1   . HOH  B ?   740 .     6.1827     5.1948    10.7101  0.0  0.0  ?  ?  ?  ?  ?  .    740  HOH B   H1     1
+ATOM   2282 H   H2   . HOH  B ?   740 .     7.3083     6.2071    10.7207  0.0  0.0  ?  ?  ?  ?  ?  .    740  HOH B   H2     1
+ATOM   2283 O   O    . HOH  B ?   741 .    -8.3519    -6.7529    22.0431  0.0  0.0  ?  ?  ?  ?  ?  .    741  HOH B    O     1
+ATOM   2284 H   H1   . HOH  B ?   741 .    -9.1788    -6.6378    22.5114  0.0  0.0  ?  ?  ?  ?  ?  .    741  HOH B   H1     1
+ATOM   2285 H   H2   . HOH  B ?   741 .    -7.7357    -6.1806    22.5002  0.0  0.0  ?  ?  ?  ?  ?  .    741  HOH B   H2     1
+ATOM   2286 O   O    . HOH  B ?   742 .     3.6694    18.9700     9.4218  0.0  0.0  ?  ?  ?  ?  ?  .    742  HOH B    O     1
+ATOM   2287 H   H1   . HOH  B ?   742 .     2.9845    19.2859    10.0112  0.0  0.0  ?  ?  ?  ?  ?  .    742  HOH B   H1     1
+ATOM   2288 H   H2   . HOH  B ?   742 .     4.2368    18.4359     9.9777  0.0  0.0  ?  ?  ?  ?  ?  .    742  HOH B   H2     1
+ATOM   2289 O   O    . HOH  B ?   743 .     4.6791    18.0020    15.0941  0.0  0.0  ?  ?  ?  ?  ?  .    743  HOH B    O     1
+ATOM   2290 H   H1   . HOH  B ?   743 .     5.4184    18.0215    14.4864  0.0  0.0  ?  ?  ?  ?  ?  .    743  HOH B   H1     1
+ATOM   2291 H   H2   . HOH  B ?   743 .     4.5891    17.0795    15.3330  0.0  0.0  ?  ?  ?  ?  ?  .    743  HOH B   H2     1
+ATOM   2292 O   O    . HOH  B ?   744 .     6.7757    17.6266    13.3364  0.0  0.0  ?  ?  ?  ?  ?  .    744  HOH B    O     1
+ATOM   2293 H   H1   . HOH  B ?   744 .     6.8685    16.6742    13.3145  0.0  0.0  ?  ?  ?  ?  ?  .    744  HOH B   H1     1
+ATOM   2294 H   H2   . HOH  B ?   744 .     7.6741    17.9544    13.3782  0.0  0.0  ?  ?  ?  ?  ?  .    744  HOH B   H2     1
+ATOM   2295 O   O    . HOH  B ?   745 .     6.3520    11.5666    23.4237  0.0  0.0  ?  ?  ?  ?  ?  .    745  HOH B    O     1
+ATOM   2296 H   H1   . HOH  B ?   745 .     6.9578    11.7082    22.6963  0.0  0.0  ?  ?  ?  ?  ?  .    745  HOH B   H1     1
+ATOM   2297 H   H2   . HOH  B ?   745 .     6.4005    10.6264    23.5969  0.0  0.0  ?  ?  ?  ?  ?  .    745  HOH B   H2     1
+ATOM   2298 O   O    . HOH  B ?   746 .     8.2529    12.7234     9.3856  0.0  0.0  ?  ?  ?  ?  ?  .    746  HOH B    O     1
+ATOM   2299 H   H1   . HOH  B ?   746 .     8.8742    13.2480     9.8906  0.0  0.0  ?  ?  ?  ?  ?  .    746  HOH B   H1     1
+ATOM   2300 H   H2   . HOH  B ?   746 .     8.0406    13.2672     8.6270  0.0  0.0  ?  ?  ?  ?  ?  .    746  HOH B   H2     1
+ATOM   2301 O   O    . HOH  B ?   747 .    -2.5861    17.6043    20.9502  0.0  0.0  ?  ?  ?  ?  ?  .    747  HOH B    O     1
+ATOM   2302 H   H1   . HOH  B ?   747 .    -1.7778    18.1063    21.0542  0.0  0.0  ?  ?  ?  ?  ?  .    747  HOH B   H1     1
+ATOM   2303 H   H2   . HOH  B ?   747 .    -2.2933    16.7028    20.8165  0.0  0.0  ?  ?  ?  ?  ?  .    747  HOH B   H2     1
+ATOM   2304 O   O    . HOH  B ?   748 .   -18.9043     3.9284    27.7504  0.0  0.0  ?  ?  ?  ?  ?  .    748  HOH B    O     1
+ATOM   2305 H   H1   . HOH  B ?   748 .   -18.9567     3.2193    28.3913  0.0  0.0  ?  ?  ?  ?  ?  .    748  HOH B   H1     1
+ATOM   2306 H   H2   . HOH  B ?   748 .   -19.7345     3.8850    27.2760  0.0  0.0  ?  ?  ?  ?  ?  .    748  HOH B   H2     1
+ATOM   2307 O   O    . HOH  B ?   749 .     8.5452    14.9659    24.6968  0.0  0.0  ?  ?  ?  ?  ?  .    749  HOH B    O     1
+ATOM   2308 H   H1   . HOH  B ?   749 .     8.8255    15.3716    23.8764  0.0  0.0  ?  ?  ?  ?  ?  .    749  HOH B   H1     1
+ATOM   2309 H   H2   . HOH  B ?   749 .     8.4307    15.6998    25.3006  0.0  0.0  ?  ?  ?  ?  ?  .    749  HOH B   H2     1
+ATOM   2310 O   O    . HOH  B ?   750 .   -13.2026    12.0781    23.9436  0.0  0.0  ?  ?  ?  ?  ?  .    750  HOH B    O     1
+ATOM   2311 H   H1   . HOH  B ?   750 .   -13.4352    12.9372    23.5914  0.0  0.0  ?  ?  ?  ?  ?  .    750  HOH B   H1     1
+ATOM   2312 H   H2   . HOH  B ?   750 .   -12.2919    11.9487    23.6787  0.0  0.0  ?  ?  ?  ?  ?  .    750  HOH B   H2     1
+ATOM   2313 O   O    . HOH  B ?   751 .   -15.1687     9.4063    27.1500  0.0  0.0  ?  ?  ?  ?  ?  .    751  HOH B    O     1
+ATOM   2314 H   H1   . HOH  B ?   751 .   -15.0319    10.3279    26.9305  0.0  0.0  ?  ?  ?  ?  ?  .    751  HOH B   H1     1
+ATOM   2315 H   H2   . HOH  B ?   751 .   -15.0992     9.3739    28.1041  0.0  0.0  ?  ?  ?  ?  ?  .    751  HOH B   H2     1
+ATOM   2316 O   O    . HOH  B ?   752 .     4.6879    15.3945    18.1416  0.0  0.0  ?  ?  ?  ?  ?  .    752  HOH B    O     1
+ATOM   2317 H   H1   . HOH  B ?   752 .     4.6242    15.3491    17.1876  0.0  0.0  ?  ?  ?  ?  ?  .    752  HOH B   H1     1
+ATOM   2318 H   H2   . HOH  B ?   752 .     4.3118    16.2453    18.3671  0.0  0.0  ?  ?  ?  ?  ?  .    752  HOH B   H2     1
+ATOM   2319 O   O    . HOH  B ?   753 .    -4.8430    11.9504     9.7762  0.0  0.0  ?  ?  ?  ?  ?  .    753  HOH B    O     1
+ATOM   2320 H   H1   . HOH  B ?   753 .    -4.2162    11.8350     9.0620  0.0  0.0  ?  ?  ?  ?  ?  .    753  HOH B   H1     1
+ATOM   2321 H   H2   . HOH  B ?   753 .    -5.1439    11.0642     9.9770  0.0  0.0  ?  ?  ?  ?  ?  .    753  HOH B   H2     1
+ATOM   2322 O   O    . HOH  B ?   754 .    -6.9138    16.4840    22.3582  0.0  0.0  ?  ?  ?  ?  ?  .    754  HOH B    O     1
+ATOM   2323 H   H1   . HOH  B ?   754 .    -5.9641    16.4630    22.4760  0.0  0.0  ?  ?  ?  ?  ?  .    754  HOH B   H1     1
+ATOM   2324 H   H2   . HOH  B ?   754 .    -7.1193    15.6589    21.9186  0.0  0.0  ?  ?  ?  ?  ?  .    754  HOH B   H2     1
+ATOM   2325 O   O    . HOH  B ?   755 .     4.1668    14.9614     8.0400  0.0  0.0  ?  ?  ?  ?  ?  .    755  HOH B    O     1
+ATOM   2326 H   H1   . HOH  B ?   755 .     3.8003    14.1075     7.8103  0.0  0.0  ?  ?  ?  ?  ?  .    755  HOH B   H1     1
+ATOM   2327 H   H2   . HOH  B ?   755 .     4.7203    15.1935     7.2943  0.0  0.0  ?  ?  ?  ?  ?  .    755  HOH B   H2     1
+ATOM   2328 O   O    . HOH  B ?   756 .     0.8507    15.8689    14.2021  0.0  0.0  ?  ?  ?  ?  ?  .    756  HOH B    O     1
+ATOM   2329 H   H1   . HOH  B ?   756 .     1.0192    16.2236    13.3291  0.0  0.0  ?  ?  ?  ?  ?  .    756  HOH B   H1     1
+ATOM   2330 H   H2   . HOH  B ?   756 .     0.3047    16.5295    14.6283  0.0  0.0  ?  ?  ?  ?  ?  .    756  HOH B   H2     1
+ATOM   2331 O   O    . HOH  B ?   757 .    -3.2904    15.3781    34.8926  0.0  0.0  ?  ?  ?  ?  ?  .    757  HOH B    O     1
+ATOM   2332 H   H1   . HOH  B ?   757 .    -4.0591    15.5759    35.4274  0.0  0.0  ?  ?  ?  ?  ?  .    757  HOH B   H1     1
+ATOM   2333 H   H2   . HOH  B ?   757 .    -3.6319    14.8602    34.1636  0.0  0.0  ?  ?  ?  ?  ?  .    757  HOH B   H2     1
+ATOM   2334 O   O    . HOH  B ?   758 .    -4.8946    -7.3257    22.9581  0.0  0.0  ?  ?  ?  ?  ?  .    758  HOH B    O     1
+ATOM   2335 H   H1   . HOH  B ?   758 .    -4.7785    -7.6739    23.8422  0.0  0.0  ?  ?  ?  ?  ?  .    758  HOH B   H1     1
+ATOM   2336 H   H2   . HOH  B ?   758 .    -5.4112    -6.5291    23.0798  0.0  0.0  ?  ?  ?  ?  ?  .    758  HOH B   H2     1
+ATOM   2337 O   O    . HOH  B ?   759 .   -16.7962    14.8088    18.9239  0.0  0.0  ?  ?  ?  ?  ?  .    759  HOH B    O     1
+ATOM   2338 H   H1   . HOH  B ?   759 .   -17.5740    14.3713    18.5776  0.0  0.0  ?  ?  ?  ?  ?  .    759  HOH B   H1     1
+ATOM   2339 H   H2   . HOH  B ?   759 .   -16.5276    15.4078    18.2272  0.0  0.0  ?  ?  ?  ?  ?  .    759  HOH B   H2     1
+ATOM   2340 O   O    . HOH  B ?   760 .     8.2630     7.8524     9.9803  0.0  0.0  ?  ?  ?  ?  ?  .    760  HOH B    O     1
+ATOM   2341 H   H1   . HOH  B ?   760 .     9.1004     7.3979     9.8886  0.0  0.0  ?  ?  ?  ?  ?  .    760  HOH B   H1     1
+ATOM   2342 H   H2   . HOH  B ?   760 .     7.8816     7.8323     9.1026  0.0  0.0  ?  ?  ?  ?  ?  .    760  HOH B   H2     1
+ATOM   2343 O   O    . HOH  B ?   761 .     7.3774     7.5067     7.4158  0.0  0.0  ?  ?  ?  ?  ?  .    761  HOH B    O     1
+ATOM   2344 H   H1   . HOH  B ?   761 .     7.9227     7.6099     6.6360  0.0  0.0  ?  ?  ?  ?  ?  .    761  HOH B   H1     1
+ATOM   2345 H   H2   . HOH  B ?   761 .     7.0486     6.6093     7.3617  0.0  0.0  ?  ?  ?  ?  ?  .    761  HOH B   H2     1
+ATOM   2346 O   O    . HOH  B ?   762 .   -20.1248    16.5378    11.7345  0.0  0.0  ?  ?  ?  ?  ?  .    762  HOH B    O     1
+ATOM   2347 H   H1   . HOH  B ?   762 .   -19.9108    15.8772    11.0756  0.0  0.0  ?  ?  ?  ?  ?  .    762  HOH B   H1     1
+ATOM   2348 H   H2   . HOH  B ?   762 .   -19.9544    17.3737    11.3003  0.0  0.0  ?  ?  ?  ?  ?  .    762  HOH B   H2     1
+ATOM   2349 O   O    . HOH  B ?   763 .     1.5139     9.4683    14.5649  0.0  0.0  ?  ?  ?  ?  ?  .    763  HOH B    O     1
+ATOM   2350 H   H1   . HOH  B ?   763 .     1.3102     8.5733    14.8361  0.0  0.0  ?  ?  ?  ?  ?  .    763  HOH B   H1     1
+ATOM   2351 H   H2   . HOH  B ?   763 .     2.1740     9.3670    13.8792  0.0  0.0  ?  ?  ?  ?  ?  .    763  HOH B   H2     1
+ATOM   2352 O   O    . HOH  B ?   764 .    -0.5563    13.5263    19.0816  0.0  0.0  ?  ?  ?  ?  ?  .    764  HOH B    O     1
+ATOM   2353 H   H1   . HOH  B ?   764 .    -0.3789    13.8121    18.1855  0.0  0.0  ?  ?  ?  ?  ?  .    764  HOH B   H1     1
+ATOM   2354 H   H2   . HOH  B ?   764 .    -0.1679    12.6532    19.1365  0.0  0.0  ?  ?  ?  ?  ?  .    764  HOH B   H2     1
+ATOM   2355 O   O    . HOH  B ?   765 .     7.2252    -9.6112    13.1505  0.0  0.0  ?  ?  ?  ?  ?  .    765  HOH B    O     1
+ATOM   2356 H   H1   . HOH  B ?   765 .     7.3094    -9.0322    12.3929  0.0  0.0  ?  ?  ?  ?  ?  .    765  HOH B   H1     1
+ATOM   2357 H   H2   . HOH  B ?   765 .     7.9295   -10.2505    13.0434  0.0  0.0  ?  ?  ?  ?  ?  .    765  HOH B   H2     1
+ATOM   2358 O   O    . HOH  B ?   766 .     8.0288    19.1050    16.9987  0.0  0.0  ?  ?  ?  ?  ?  .    766  HOH B    O     1
+ATOM   2359 H   H1   . HOH  B ?   766 .     7.4316    19.0402    17.7439  0.0  0.0  ?  ?  ?  ?  ?  .    766  HOH B   H1     1
+ATOM   2360 H   H2   . HOH  B ?   766 .     8.3965    18.2258    16.9086  0.0  0.0  ?  ?  ?  ?  ?  .    766  HOH B   H2     1
+ATOM   2361 O   O    . HOH  B ?   767 .   -10.2910    16.1096    24.5928  0.0  0.0  ?  ?  ?  ?  ?  .    767  HOH B    O     1
+ATOM   2362 H   H1   . HOH  B ?   767 .   -10.0190    15.4446    23.9603  0.0  0.0  ?  ?  ?  ?  ?  .    767  HOH B   H1     1
+ATOM   2363 H   H2   . HOH  B ?   767 .   -11.1796    15.8551    24.8414  0.0  0.0  ?  ?  ?  ?  ?  .    767  HOH B   H2     1
+ATOM   2364 O   O    . HOH  B ?   768 .   -19.8747    13.6034    25.4106  0.0  0.0  ?  ?  ?  ?  ?  .    768  HOH B    O     1
+ATOM   2365 H   H1   . HOH  B ?   768 .   -19.0198    13.2767    25.6908  0.0  0.0  ?  ?  ?  ?  ?  .    768  HOH B   H1     1
+ATOM   2366 H   H2   . HOH  B ?   768 .   -19.7065    14.5015    25.1251  0.0  0.0  ?  ?  ?  ?  ?  .    768  HOH B   H2     1
+ATOM   2367 O   O    . HOH  B ?   769 .    -7.4846     5.6579    35.4130  0.0  0.0  ?  ?  ?  ?  ?  .    769  HOH B    O     1
+ATOM   2368 H   H1   . HOH  B ?   769 .    -6.8210     6.3475    35.4267  0.0  0.0  ?  ?  ?  ?  ?  .    769  HOH B   H1     1
+ATOM   2369 H   H2   . HOH  B ?   769 .    -7.4425     5.3018    34.5255  0.0  0.0  ?  ?  ?  ?  ?  .    769  HOH B   H2     1
+ATOM   2370 O   O    . HOH  B ?   770 .     8.9345    -1.6544    10.9771  0.0  0.0  ?  ?  ?  ?  ?  .    770  HOH B    O     1
+ATOM   2371 H   H1   . HOH  B ?   770 .     8.5604    -1.7959    10.1075  0.0  0.0  ?  ?  ?  ?  ?  .    770  HOH B   H1     1
+ATOM   2372 H   H2   . HOH  B ?   770 .     9.5254    -2.3961    11.1077  0.0  0.0  ?  ?  ?  ?  ?  .    770  HOH B   H2     1
+ATOM   2373 O   O    . HOH  B ?   771 .     4.0772    18.0458    18.8051  0.0  0.0  ?  ?  ?  ?  ?  .    771  HOH B    O     1
+ATOM   2374 H   H1   . HOH  B ?   771 .     4.9773    18.2251    19.0769  0.0  0.0  ?  ?  ?  ?  ?  .    771  HOH B   H1     1
+ATOM   2375 H   H2   . HOH  B ?   771 .     3.8911    18.7078    18.1393  0.0  0.0  ?  ?  ?  ?  ?  .    771  HOH B   H2     1
+ATOM   2376 O   O    . HOH  B ?   772 .     6.4519     8.8231    23.7629  0.0  0.0  ?  ?  ?  ?  ?  .    772  HOH B    O     1
+ATOM   2377 H   H1   . HOH  B ?   772 .     6.0799     8.1388    23.2064  0.0  0.0  ?  ?  ?  ?  ?  .    772  HOH B   H1     1
+ATOM   2378 H   H2   . HOH  B ?   772 .     7.3919     8.7928    23.5847  0.0  0.0  ?  ?  ?  ?  ?  .    772  HOH B   H2     1
+ATOM   2379 O   O    . HOH  B ?   773 .   -20.2696    20.3008    15.8685  0.0  0.0  ?  ?  ?  ?  ?  .    773  HOH B    O     1
+ATOM   2380 H   H1   . HOH  B ?   773 .   -20.3272    20.1595    14.9235  0.0  0.0  ?  ?  ?  ?  ?  .    773  HOH B   H1     1
+ATOM   2381 H   H2   . HOH  B ?   773 .   -20.9552    20.9415    16.0575  0.0  0.0  ?  ?  ?  ?  ?  .    773  HOH B   H2     1
+ATOM   2382 O   O    . HOH  B ?   774 .   -19.6122   -10.6101    11.6031  0.0  0.0  ?  ?  ?  ?  ?  .    774  HOH B    O     1
+ATOM   2383 H   H1   . HOH  B ?   774 .   -18.6658   -10.4705    11.6332  0.0  0.0  ?  ?  ?  ?  ?  .    774  HOH B   H1     1
+ATOM   2384 H   H2   . HOH  B ?   774 .   -19.7164   -11.4552    11.1659  0.0  0.0  ?  ?  ?  ?  ?  .    774  HOH B   H2     1
+ATOM   2385 O   O    . HOH  B ?   775 .    -0.4496    14.5940    16.4484  0.0  0.0  ?  ?  ?  ?  ?  .    775  HOH B    O     1
+ATOM   2386 H   H1   . HOH  B ?   775 .     0.1645    14.6736    15.7186  0.0  0.0  ?  ?  ?  ?  ?  .    775  HOH B   H1     1
+ATOM   2387 H   H2   . HOH  B ?   775 .    -0.7817    15.4820    16.5805  0.0  0.0  ?  ?  ?  ?  ?  .    775  HOH B   H2     1
+ATOM   2388 O   O    . HOH  B ?   776 .     2.7913    17.6389    35.3160  0.0  0.0  ?  ?  ?  ?  ?  .    776  HOH B    O     1
+ATOM   2389 H   H1   . HOH  B ?   776 .     3.1935    17.1175    36.0106  0.0  0.0  ?  ?  ?  ?  ?  .    776  HOH B   H1     1
+ATOM   2390 H   H2   . HOH  B ?   776 .     2.9665    18.5463    35.5649  0.0  0.0  ?  ?  ?  ?  ?  .    776  HOH B   H2     1
+ATOM   2391 O   O    . HOH  B ?   777 .    -1.6580    -9.4762     7.8913  0.0  0.0  ?  ?  ?  ?  ?  .    777  HOH B    O     1
+ATOM   2392 H   H1   . HOH  B ?   777 .    -2.2673    -8.8374     8.2613  0.0  0.0  ?  ?  ?  ?  ?  .    777  HOH B   H1     1
+ATOM   2393 H   H2   . HOH  B ?   777 .    -2.1385   -10.3039     7.9081  0.0  0.0  ?  ?  ?  ?  ?  .    777  HOH B   H2     1
+ATOM   2394 O   O    . HOH  B ?   778 .     1.5329     9.8560     8.9034  0.0  0.0  ?  ?  ?  ?  ?  .    778  HOH B    O     1
+ATOM   2395 H   H1   . HOH  B ?   778 .     2.3415     9.8861     9.4147  0.0  0.0  ?  ?  ?  ?  ?  .    778  HOH B   H1     1
+ATOM   2396 H   H2   . HOH  B ?   778 .     1.1361    10.7177     9.0307  0.0  0.0  ?  ?  ?  ?  ?  .    778  HOH B   H2     1
+ATOM   2397 O   O    . HOH  B ?   779 .     5.0277     6.9634    22.2480  0.0  0.0  ?  ?  ?  ?  ?  .    779  HOH B    O     1
+ATOM   2398 H   H1   . HOH  B ?   779 .     4.9246     6.0535    22.5266  0.0  0.0  ?  ?  ?  ?  ?  .    779  HOH B   H1     1
+ATOM   2399 H   H2   . HOH  B ?   779 .     4.1651     7.3553    22.3843  0.0  0.0  ?  ?  ?  ?  ?  .    779  HOH B   H2     1
+ATOM   2400 O   O    . HOH  B ?   780 .     5.3085    12.3090    16.6046  0.0  0.0  ?  ?  ?  ?  ?  .    780  HOH B    O     1
+ATOM   2401 H   H1   . HOH  B ?   780 .     4.4219    11.9682    16.4859  0.0  0.0  ?  ?  ?  ?  ?  .    780  HOH B   H1     1
+ATOM   2402 H   H2   . HOH  B ?   780 .     5.2775    13.1919    16.2362  0.0  0.0  ?  ?  ?  ?  ?  .    780  HOH B   H2     1
+ATOM   2403 O   O    . HOH  B ?   781 .   -11.8414    -8.1821    35.6179  0.0  0.0  ?  ?  ?  ?  ?  .    781  HOH B    O     1
+ATOM   2404 H   H1   . HOH  B ?   781 .   -12.0582    -8.0062    36.5335  0.0  0.0  ?  ?  ?  ?  ?  .    781  HOH B   H1     1
+ATOM   2405 H   H2   . HOH  B ?   781 .   -12.1324    -9.0821    35.4710  0.0  0.0  ?  ?  ?  ?  ?  .    781  HOH B   H2     1
+ATOM   2406 O   O    . HOH  B ?   782 .   -19.7528    10.8331    15.0607  0.0  0.0  ?  ?  ?  ?  ?  .    782  HOH B    O     1
+ATOM   2407 H   H1   . HOH  B ?   782 .   -20.4600    11.3551    14.6817  0.0  0.0  ?  ?  ?  ?  ?  .    782  HOH B   H1     1
+ATOM   2408 H   H2   . HOH  B ?   782 .   -19.9025    10.8757    16.0051  0.0  0.0  ?  ?  ?  ?  ?  .    782  HOH B   H2     1
+ATOM   2409 O   O    . HOH  B ?   783 .     0.4380    -8.2031    34.5071  0.0  0.0  ?  ?  ?  ?  ?  .    783  HOH B    O     1
+ATOM   2410 H   H1   . HOH  B ?   783 .     0.7296    -8.5598    35.3461  0.0  0.0  ?  ?  ?  ?  ?  .    783  HOH B   H1     1
+ATOM   2411 H   H2   . HOH  B ?   783 .     1.1328    -7.5973    34.2494  0.0  0.0  ?  ?  ?  ?  ?  .    783  HOH B   H2     1
+ATOM   2412 O   O    . HOH  B ?   784 .    -1.0439    13.8961    25.3217  0.0  0.0  ?  ?  ?  ?  ?  .    784  HOH B    O     1
+ATOM   2413 H   H1   . HOH  B ?   784 .    -1.5488    14.3727    25.9806  0.0  0.0  ?  ?  ?  ?  ?  .    784  HOH B   H1     1
+ATOM   2414 H   H2   . HOH  B ?   784 .    -1.6134    13.1725    25.0602  0.0  0.0  ?  ?  ?  ?  ?  .    784  HOH B   H2     1
+ATOM   2415 O   O    . HOH  B ?   785 .     4.0041    15.0498    31.7861  0.0  0.0  ?  ?  ?  ?  ?  .    785  HOH B    O     1
+ATOM   2416 H   H1   . HOH  B ?   785 .     4.8436    14.6094    31.9186  0.0  0.0  ?  ?  ?  ?  ?  .    785  HOH B   H1     1
+ATOM   2417 H   H2   . HOH  B ?   785 .     3.6843    14.7104    30.9502  0.0  0.0  ?  ?  ?  ?  ?  .    785  HOH B   H2     1
+ATOM   2418 O   O    . HOH  B ?   786 .    -0.4332    16.0243    30.2309  0.0  0.0  ?  ?  ?  ?  ?  .    786  HOH B    O     1
+ATOM   2419 H   H1   . HOH  B ?   786 .    -0.2938    16.0957    29.2866  0.0  0.0  ?  ?  ?  ?  ?  .    786  HOH B   H1     1
+ATOM   2420 H   H2   . HOH  B ?   786 .     0.0007    16.7952    30.5965  0.0  0.0  ?  ?  ?  ?  ?  .    786  HOH B   H2     1
+ATOM   2421 O   O    . HOH  B ?   787 .     5.4689    17.5661    10.8747  0.0  0.0  ?  ?  ?  ?  ?  .    787  HOH B    O     1
+ATOM   2422 H   H1   . HOH  B ?   787 .     5.8753    17.7714    11.7167  0.0  0.0  ?  ?  ?  ?  ?  .    787  HOH B   H1     1
+ATOM   2423 H   H2   . HOH  B ?   787 .     6.2044    17.3662    10.2956  0.0  0.0  ?  ?  ?  ?  ?  .    787  HOH B   H2     1
+ATOM   2424 O   O    . HOH  B ?   788 .     1.8943    16.0442     9.2157  0.0  0.0  ?  ?  ?  ?  ?  .    788  HOH B    O     1
+ATOM   2425 H   H1   . HOH  B ?   788 .     2.7697    15.8464     8.8830  0.0  0.0  ?  ?  ?  ?  ?  .    788  HOH B   H1     1
+ATOM   2426 H   H2   . HOH  B ?   788 .     1.3301    15.3831     8.8146  0.0  0.0  ?  ?  ?  ?  ?  .    788  HOH B   H2     1
+ATOM   2427 O   O    . HOH  B ?   789 .    -2.8506     8.7576    10.7977  0.0  0.0  ?  ?  ?  ?  ?  .    789  HOH B    O     1
+ATOM   2428 H   H1   . HOH  B ?   789 .    -3.6957     8.3409    10.9662  0.0  0.0  ?  ?  ?  ?  ?  .    789  HOH B   H1     1
+ATOM   2429 H   H2   . HOH  B ?   789 .    -2.8441     8.9140     9.8534  0.0  0.0  ?  ?  ?  ?  ?  .    789  HOH B   H2     1
+ATOM   2430 O   O    . HOH  B ?   790 .     8.0385    11.4595    26.2316  0.0  0.0  ?  ?  ?  ?  ?  .    790  HOH B    O     1
+ATOM   2431 H   H1   . HOH  B ?   790 .     8.8590    11.8011    25.8761  0.0  0.0  ?  ?  ?  ?  ?  .    790  HOH B   H1     1
+ATOM   2432 H   H2   . HOH  B ?   790 .     7.3721    12.0796    25.9357  0.0  0.0  ?  ?  ?  ?  ?  .    790  HOH B   H2     1
+ATOM   2433 O   O    . HOH  B ?   791 .    -0.9560    10.6828    27.6772  0.0  0.0  ?  ?  ?  ?  ?  .    791  HOH B    O     1
+ATOM   2434 H   H1   . HOH  B ?   791 .    -1.6097    10.4235    28.3267  0.0  0.0  ?  ?  ?  ?  ?  .    791  HOH B   H1     1
+ATOM   2435 H   H2   . HOH  B ?   791 .    -1.4648    10.8842    26.8919  0.0  0.0  ?  ?  ?  ?  ?  .    791  HOH B   H2     1
+ATOM   2436 O   O    . HOH  B ?   792 .     9.2052     8.0436    35.4160  0.0  0.0  ?  ?  ?  ?  ?  .    792  HOH B    O     1
+ATOM   2437 H   H1   . HOH  B ?   792 .     8.6553     7.7002    34.7118  0.0  0.0  ?  ?  ?  ?  ?  .    792  HOH B   H1     1
+ATOM   2438 H   H2   . HOH  B ?   792 .     9.8543     7.3571    35.5699  0.0  0.0  ?  ?  ?  ?  ?  .    792  HOH B   H2     1
+ATOM   2439 O   O    . HOH  B ?   793 .     2.3253    11.8051    31.4973  0.0  0.0  ?  ?  ?  ?  ?  .    793  HOH B    O     1
+ATOM   2440 H   H1   . HOH  B ?   793 .     2.9729    12.2474    30.9485  0.0  0.0  ?  ?  ?  ?  ?  .    793  HOH B   H1     1
+ATOM   2441 H   H2   . HOH  B ?   793 .     1.5629    12.3838    31.4826  0.0  0.0  ?  ?  ?  ?  ?  .    793  HOH B   H2     1
+ATOM   2442 O   O    . HOH  B ?   794 .     9.4980    10.0747    15.7017  0.0  0.0  ?  ?  ?  ?  ?  .    794  HOH B    O     1
+ATOM   2443 H   H1   . HOH  B ?   794 .     9.8887    10.9186    15.4745  0.0  0.0  ?  ?  ?  ?  ?  .    794  HOH B   H1     1
+ATOM   2444 H   H2   . HOH  B ?   794 .     8.5774    10.1622    15.4547  0.0  0.0  ?  ?  ?  ?  ?  .    794  HOH B   H2     1
+ATOM   2445 O   O    . HOH  B ?   795 .     8.7455   -10.2571    29.9107  0.0  0.0  ?  ?  ?  ?  ?  .    795  HOH B    O     1
+ATOM   2446 H   H1   . HOH  B ?   795 .     9.2132   -10.9850    30.3201  0.0  0.0  ?  ?  ?  ?  ?  .    795  HOH B   H1     1
+ATOM   2447 H   H2   . HOH  B ?   795 .     7.8726   -10.2820    30.3027  0.0  0.0  ?  ?  ?  ?  ?  .    795  HOH B   H2     1
+ATOM   2448 O   O    . HOH  B ?   796 .    -5.2778    12.8817    35.4981  0.0  0.0  ?  ?  ?  ?  ?  .    796  HOH B    O     1
+ATOM   2449 H   H1   . HOH  B ?   796 .    -6.1377    13.2598    35.6823  0.0  0.0  ?  ?  ?  ?  ?  .    796  HOH B   H1     1
+ATOM   2450 H   H2   . HOH  B ?   796 .    -5.0628    13.1917    34.6184  0.0  0.0  ?  ?  ?  ?  ?  .    796  HOH B   H2     1
+ATOM   2451 O   O    . HOH  B ?   797 .   -17.9554     9.0182    32.6968  0.0  0.0  ?  ?  ?  ?  ?  .    797  HOH B    O     1
+ATOM   2452 H   H1   . HOH  B ?   797 .   -17.8562     8.0718    32.5933  0.0  0.0  ?  ?  ?  ?  ?  .    797  HOH B   H1     1
+ATOM   2453 H   H2   . HOH  B ?   797 .   -17.9078     9.3635    31.8053  0.0  0.0  ?  ?  ?  ?  ?  .    797  HOH B   H2     1
+ATOM   2454 O   O    . HOH  B ?   798 .     6.4985    -0.3029    36.1790  0.0  0.0  ?  ?  ?  ?  ?  .    798  HOH B    O     1
+ATOM   2455 H   H1   . HOH  B ?   798 .     7.0451    -0.0024    36.9050  0.0  0.0  ?  ?  ?  ?  ?  .    798  HOH B   H1     1
+ATOM   2456 H   H2   . HOH  B ?   798 .     7.0846    -0.8359    35.6418  0.0  0.0  ?  ?  ?  ?  ?  .    798  HOH B   H2     1
+ATOM   2457 O   O    . HOH  B ?   799 .     8.2282    14.9589    33.2067  0.0  0.0  ?  ?  ?  ?  ?  .    799  HOH B    O     1
+ATOM   2458 H   H1   . HOH  B ?   799 .     7.9062    15.2334    34.0653  0.0  0.0  ?  ?  ?  ?  ?  .    799  HOH B   H1     1
+ATOM   2459 H   H2   . HOH  B ?   799 .     7.5420    14.3854    32.8652  0.0  0.0  ?  ?  ?  ?  ?  .    799  HOH B   H2     1
+ATOM   2460 O   O    . HOH  B ?   800 .     6.2421    13.5236    31.9296  0.0  0.0  ?  ?  ?  ?  ?  .    800  HOH B    O     1
+ATOM   2461 H   H1   . HOH  B ?   800 .     6.4272    13.5850    30.9925  0.0  0.0  ?  ?  ?  ?  ?  .    800  HOH B   H1     1
+ATOM   2462 H   H2   . HOH  B ?   800 .     6.1003    12.5899    32.0855  0.0  0.0  ?  ?  ?  ?  ?  .    800  HOH B   H2     1
+ATOM   2463 O   O    . HOH  B ?   801 .     5.5809     7.4484    31.9713  0.0  0.0  ?  ?  ?  ?  ?  .    801  HOH B    O     1
+ATOM   2464 H   H1   . HOH  B ?   801 .     5.5909     7.9459    31.1536  0.0  0.0  ?  ?  ?  ?  ?  .    801  HOH B   H1     1
+ATOM   2465 H   H2   . HOH  B ?   801 .     4.6633     7.4527    32.2437  0.0  0.0  ?  ?  ?  ?  ?  .    801  HOH B   H2     1
+ATOM   2466 O   O    . HOH  B ?   802 .     6.1754    -5.9562    36.5009  0.0  0.0  ?  ?  ?  ?  ?  .    802  HOH B    O     1
+ATOM   2467 H   H1   . HOH  B ?   802 .     5.3119    -6.2405    36.2011  0.0  0.0  ?  ?  ?  ?  ?  .    802  HOH B   H1     1
+ATOM   2468 H   H2   . HOH  B ?   802 .     6.7306    -6.0145    35.7233  0.0  0.0  ?  ?  ?  ?  ?  .    802  HOH B   H2     1
+ATOM   2469 O   O    . HOH  B ?   803 .   -17.4601    14.4062    30.5634  0.0  0.0  ?  ?  ?  ?  ?  .    803  HOH B    O     1
+ATOM   2470 H   H1   . HOH  B ?   803 .   -16.5467    14.5658    30.3260  0.0  0.0  ?  ?  ?  ?  ?  .    803  HOH B   H1     1
+ATOM   2471 H   H2   . HOH  B ?   803 .   -17.5071    14.6215    31.4949  0.0  0.0  ?  ?  ?  ?  ?  .    803  HOH B   H2     1
+ATOM   2472 O   O    . HOH  B ?   804 .     3.6672    10.2607    33.3330  0.0  0.0  ?  ?  ?  ?  ?  .    804  HOH B    O     1
+ATOM   2473 H   H1   . HOH  B ?   804 .     4.5271    10.4316    32.9489  0.0  0.0  ?  ?  ?  ?  ?  .    804  HOH B   H1     1
+ATOM   2474 H   H2   . HOH  B ?   804 .     3.0687    10.8231    32.8413  0.0  0.0  ?  ?  ?  ?  ?  .    804  HOH B   H2     1
+ATOM   2475 O   O    . HOH  B ?   805 .     7.3097     4.6410    27.2151  0.0  0.0  ?  ?  ?  ?  ?  .    805  HOH B    O     1
+ATOM   2476 H   H1   . HOH  B ?   805 .     6.8251     5.4324    26.9804  0.0  0.0  ?  ?  ?  ?  ?  .    805  HOH B   H1     1
+ATOM   2477 H   H2   . HOH  B ?   805 .     6.6412     4.0374    27.5391  0.0  0.0  ?  ?  ?  ?  ?  .    805  HOH B   H2     1
+ATOM   2478 O   O    . HOH  B ?   806 .     6.5326     5.8909    35.9206  0.0  0.0  ?  ?  ?  ?  ?  .    806  HOH B    O     1
+ATOM   2479 H   H1   . HOH  B ?   806 .     7.2304     5.2773    36.1503  0.0  0.0  ?  ?  ?  ?  ?  .    806  HOH B   H1     1
+ATOM   2480 H   H2   . HOH  B ?   806 .     6.7842     6.2299    35.0615  0.0  0.0  ?  ?  ?  ?  ?  .    806  HOH B   H2     1
+ATOM   2481 O   O    . HOH  B ?   807 .     9.4758    16.2361    28.7909  0.0  0.0  ?  ?  ?  ?  ?  .    807  HOH B    O     1
+ATOM   2482 H   H1   . HOH  B ?   807 .     9.1961    16.5015    29.6670  0.0  0.0  ?  ?  ?  ?  ?  .    807  HOH B   H1     1
+ATOM   2483 H   H2   . HOH  B ?   807 .     9.6302    15.2942    28.8633  0.0  0.0  ?  ?  ?  ?  ?  .    807  HOH B   H2     1
+ATOM   2484 O   O    . HOH  B ?   808 .     6.6298    12.3124    35.1403  0.0  0.0  ?  ?  ?  ?  ?  .    808  HOH B    O     1
+ATOM   2485 H   H1   . HOH  B ?   808 .     7.2437    12.8871    35.5976  0.0  0.0  ?  ?  ?  ?  ?  .    808  HOH B   H1     1
+ATOM   2486 H   H2   . HOH  B ?   808 .     7.1583    11.8839    34.4671  0.0  0.0  ?  ?  ?  ?  ?  .    808  HOH B   H2     1
+ATOM   2487 O   O    . HOH  B ?   809 .     7.6316     6.7410    33.5474  0.0  0.0  ?  ?  ?  ?  ?  .    809  HOH B    O     1
+ATOM   2488 H   H1   . HOH  B ?   809 .     6.9057     7.0490    33.0048  0.0  0.0  ?  ?  ?  ?  ?  .    809  HOH B   H1     1
+ATOM   2489 H   H2   . HOH  B ?   809 .     8.1206     6.1461    32.9790  0.0  0.0  ?  ?  ?  ?  ?  .    809  HOH B   H2     1
+ATOM   2490 O   O    . HOH  B ?   810 .     0.6986     9.5527    31.1838  0.0  0.0  ?  ?  ?  ?  ?  .    810  HOH B    O     1
+ATOM   2491 H   H1   . HOH  B ?   810 .     1.3441    10.2247    31.4026  0.0  0.0  ?  ?  ?  ?  ?  .    810  HOH B   H1     1
+ATOM   2492 H   H2   . HOH  B ?   810 .     0.9275     9.2802    30.2953  0.0  0.0  ?  ?  ?  ?  ?  .    810  HOH B   H2     1
+ATOM   2493 O   O    . HOH  B ?   811 .     5.2669   -10.4443    33.6246  0.0  0.0  ?  ?  ?  ?  ?  .    811  HOH B    O     1
+ATOM   2494 H   H1   . HOH  B ?   811 .     4.8904   -11.2889    33.3774  0.0  0.0  ?  ?  ?  ?  ?  .    811  HOH B   H1     1
+ATOM   2495 H   H2   . HOH  B ?   811 .     6.0307   -10.6684    34.1561  0.0  0.0  ?  ?  ?  ?  ?  .    811  HOH B   H2     1
+ATOM   2496 O   O    . HOH  B ?   812 .     2.9914     1.5513    36.3772  0.0  0.0  ?  ?  ?  ?  ?  .    812  HOH B    O     1
+ATOM   2497 H   H1   . HOH  B ?   812 .     2.3465     2.2225    36.6003  0.0  0.0  ?  ?  ?  ?  ?  .    812  HOH B   H1     1
+ATOM   2498 H   H2   . HOH  B ?   812 .     2.5041     0.7282    36.4152  0.0  0.0  ?  ?  ?  ?  ?  .    812  HOH B   H2     1
+ATOM   2499 O   O    . HOH  B ?   813 .   -16.7011    -8.0874     8.4690  0.0  0.0  ?  ?  ?  ?  ?  .    813  HOH B    O     1
+ATOM   2500 H   H1   . HOH  B ?   813 .   -16.8419    -8.9853     8.1688  0.0  0.0  ?  ?  ?  ?  ?  .    813  HOH B   H1     1
+ATOM   2501 H   H2   . HOH  B ?   813 .   -17.5455    -7.8207     8.8325  0.0  0.0  ?  ?  ?  ?  ?  .    813  HOH B   H2     1
+ATOM   2502 O   O    . HOH  B ?   814 .     8.4235    11.1059    33.3105  0.0  0.0  ?  ?  ?  ?  ?  .    814  HOH B    O     1
+ATOM   2503 H   H1   . HOH  B ?   814 .     9.1057    10.9329    33.9593  0.0  0.0  ?  ?  ?  ?  ?  .    814  HOH B   H1     1
+ATOM   2504 H   H2   . HOH  B ?   814 .     8.8866    11.1182    32.4728  0.0  0.0  ?  ?  ?  ?  ?  .    814  HOH B   H2     1
+ATOM   2505 O   O    . HOH  B ?   815 .     5.9985    10.7813    32.0924  0.0  0.0  ?  ?  ?  ?  ?  .    815  HOH B    O     1
+ATOM   2506 H   H1   . HOH  B ?   815 .     6.8582    10.7022    32.5058  0.0  0.0  ?  ?  ?  ?  ?  .    815  HOH B   H1     1
+ATOM   2507 H   H2   . HOH  B ?   815 .     6.0069    10.1268    31.3939  0.0  0.0  ?  ?  ?  ?  ?  .    815  HOH B   H2     1
+ATOM   2508 O   O    . HOH  B ?   816 .     4.1487    17.5964    32.9120  0.0  0.0  ?  ?  ?  ?  ?  .    816  HOH B    O     1
+ATOM   2509 H   H1   . HOH  B ?   816 .     3.6362    17.4654    33.7097  0.0  0.0  ?  ?  ?  ?  ?  .    816  HOH B   H1     1
+ATOM   2510 H   H2   . HOH  B ?   816 .     4.1417    16.7426    32.4793  0.0  0.0  ?  ?  ?  ?  ?  .    816  HOH B   H2     1
+ATOM   2511 O   O    . HOH  B ?   817 .    -1.0422    11.3378    32.6016  0.0  0.0  ?  ?  ?  ?  ?  .    817  HOH B    O     1
+ATOM   2512 H   H1   . HOH  B ?   817 .    -0.5873    10.6200    32.1612  0.0  0.0  ?  ?  ?  ?  ?  .    817  HOH B   H1     1
+ATOM   2513 H   H2   . HOH  B ?   817 .    -0.4772    11.5624    33.3409  0.0  0.0  ?  ?  ?  ?  ?  .    817  HOH B   H2     1
+ATOM   2514 O   O    . HOH  B ?   818 .     1.4522    -8.0396    26.6366  0.0  0.0  ?  ?  ?  ?  ?  .    818  HOH B    O     1
+ATOM   2515 H   H1   . HOH  B ?   818 .     1.2919    -7.9747    25.6952  0.0  0.0  ?  ?  ?  ?  ?  .    818  HOH B   H1     1
+ATOM   2516 H   H2   . HOH  B ?   818 .     2.4045    -8.0972    26.7145  0.0  0.0  ?  ?  ?  ?  ?  .    818  HOH B   H2     1
+ATOM   2517 O   O    . HOH  B ?   819 .     8.6059    16.8435    31.2967  0.0  0.0  ?  ?  ?  ?  ?  .    819  HOH B    O     1
+ATOM   2518 H   H1   . HOH  B ?   819 .     9.1948    17.3934    31.8136  0.0  0.0  ?  ?  ?  ?  ?  .    819  HOH B   H1     1
+ATOM   2519 H   H2   . HOH  B ?   819 .     8.3757    16.1221    31.8822  0.0  0.0  ?  ?  ?  ?  ?  .    819  HOH B   H2     1
+ATOM   2520 O   O    . HOH  B ?   820 .    -3.3697    -9.8786    32.8443  0.0  0.0  ?  ?  ?  ?  ?  .    820  HOH B    O     1
+ATOM   2521 H   H1   . HOH  B ?   820 .    -2.8104   -10.5476    33.2390  0.0  0.0  ?  ?  ?  ?  ?  .    820  HOH B   H1     1
+ATOM   2522 H   H2   . HOH  B ?   820 .    -3.1170    -9.0657    33.2820  0.0  0.0  ?  ?  ?  ?  ?  .    820  HOH B   H2     1
+ATOM   2523 O   O    . HOH  B ?   821 .     5.0663    14.8442    10.6347  0.0  0.0  ?  ?  ?  ?  ?  .    821  HOH B    O     1
+ATOM   2524 H   H1   . HOH  B ?   821 .     5.0751    15.7768    10.8499  0.0  0.0  ?  ?  ?  ?  ?  .    821  HOH B   H1     1
+ATOM   2525 H   H2   . HOH  B ?   821 .     4.7587    14.8097     9.7289  0.0  0.0  ?  ?  ?  ?  ?  .    821  HOH B   H2     1
+ATOM   2526 O   O    . HOH  B ?   822 .    -3.9565    17.4034    31.0159  0.0  0.0  ?  ?  ?  ?  ?  .    822  HOH B    O     1
+ATOM   2527 H   H1   . HOH  B ?   822 .    -3.8323    17.8244    31.8666  0.0  0.0  ?  ?  ?  ?  ?  .    822  HOH B   H1     1
+ATOM   2528 H   H2   . HOH  B ?   822 .    -3.5891    16.5265    31.1263  0.0  0.0  ?  ?  ?  ?  ?  .    822  HOH B   H2     1
+ATOM   2529 O   O    . HOH  B ?   823 .     3.3409    13.5687    29.5095  0.0  0.0  ?  ?  ?  ?  ?  .    823  HOH B    O     1
+ATOM   2530 H   H1   . HOH  B ?   823 .     2.5197    13.2716    29.1176  0.0  0.0  ?  ?  ?  ?  ?  .    823  HOH B   H1     1
+ATOM   2531 H   H2   . HOH  B ?   823 .     3.8589    13.8861    28.7698  0.0  0.0  ?  ?  ?  ?  ?  .    823  HOH B   H2     1
+ATOM   2532 O   O    . HOH  B ?   824 .     0.9119    12.4998    28.5523  0.0  0.0  ?  ?  ?  ?  ?  .    824  HOH B    O     1
+ATOM   2533 H   H1   . HOH  B ?   824 .     0.2154    11.9369    28.2144  0.0  0.0  ?  ?  ?  ?  ?  .    824  HOH B   H1     1
+ATOM   2534 H   H2   . HOH  B ?   824 .     0.5819    12.8097    29.3957  0.0  0.0  ?  ?  ?  ?  ?  .    824  HOH B   H2     1
+ATOM   2535 O   O    . HOH  B ?   825 .   -16.7786    18.2211    31.2286  0.0  0.0  ?  ?  ?  ?  ?  .    825  HOH B    O     1
+ATOM   2536 H   H1   . HOH  B ?   825 .   -17.5006    17.8886    30.6954  0.0  0.0  ?  ?  ?  ?  ?  .    825  HOH B   H1     1
+ATOM   2537 H   H2   . HOH  B ?   825 .   -16.4229    18.9515    30.7223  0.0  0.0  ?  ?  ?  ?  ?  .    825  HOH B   H2     1
+ATOM   2538 O   O    . HOH  B ?   826 .     3.8419    -2.0539    27.0780  0.0  0.0  ?  ?  ?  ?  ?  .    826  HOH B    O     1
+ATOM   2539 H   H1   . HOH  B ?   826 .     4.7754    -2.0761    27.2884  0.0  0.0  ?  ?  ?  ?  ?  .    826  HOH B   H1     1
+ATOM   2540 H   H2   . HOH  B ?   826 .     3.4687    -1.4366    27.7073  0.0  0.0  ?  ?  ?  ?  ?  .    826  HOH B   H2     1
+ATOM   2541 O   O    . HOH  B ?   827 .   -17.4573     9.4405     7.8281  0.0  0.0  ?  ?  ?  ?  ?  .    827  HOH B    O     1
+ATOM   2542 H   H1   . HOH  B ?   827 .   -17.8615     9.5209     8.6921  0.0  0.0  ?  ?  ?  ?  ?  .    827  HOH B   H1     1
+ATOM   2543 H   H2   . HOH  B ?   827 .   -18.1677     9.6226     7.2130  0.0  0.0  ?  ?  ?  ?  ?  .    827  HOH B   H2     1
+ATOM   2544 O   O    . HOH  B ?   828 .    -2.4838    15.3001    27.1204  0.0  0.0  ?  ?  ?  ?  ?  .    828  HOH B    O     1
+ATOM   2545 H   H1   . HOH  B ?   828 .    -1.7500    15.8512    27.3926  0.0  0.0  ?  ?  ?  ?  ?  .    828  HOH B   H1     1
+ATOM   2546 H   H2   . HOH  B ?   828 .    -3.2628    15.7978    27.3686  0.0  0.0  ?  ?  ?  ?  ?  .    828  HOH B   H2     1
+ATOM   2547 O   O    . HOH  B ?   829 .     3.6087    -9.7132    30.1496  0.0  0.0  ?  ?  ?  ?  ?  .    829  HOH B    O     1
+ATOM   2548 H   H1   . HOH  B ?   829 .     2.7118    -9.3801    30.1786  0.0  0.0  ?  ?  ?  ?  ?  .    829  HOH B   H1     1
+ATOM   2549 H   H2   . HOH  B ?   829 .     3.6761   -10.1470    29.2990  0.0  0.0  ?  ?  ?  ?  ?  .    829  HOH B   H2     1
+ATOM   2550 O   O    . HOH  B ?   830 .     8.6978     4.3604    36.3781  0.0  0.0  ?  ?  ?  ?  ?  .    830  HOH B    O     1
+ATOM   2551 H   H1   . HOH  B ?   830 .     9.5273     4.8221    36.2556  0.0  0.0  ?  ?  ?  ?  ?  .    830  HOH B   H1     1
+ATOM   2552 H   H2   . HOH  B ?   830 .     8.8759     3.4658    36.0880  0.0  0.0  ?  ?  ?  ?  ?  .    830  HOH B   H2     1
+ATOM   2553 O   O    . HOH  B ?   831 .     3.4437     9.2775    12.7112  0.0  0.0  ?  ?  ?  ?  ?  .    831  HOH B    O     1
+ATOM   2554 H   H1   . HOH  B ?   831 .     4.2538     8.9767    13.1229  0.0  0.0  ?  ?  ?  ?  ?  .    831  HOH B   H1     1
+ATOM   2555 H   H2   . HOH  B ?   831 .     3.6709     9.3901    11.7882  0.0  0.0  ?  ?  ?  ?  ?  .    831  HOH B   H2     1
+ATOM   2556 O   O    . HOH  B ?   832 .     1.1288    10.7308    22.1070  0.0  0.0  ?  ?  ?  ?  ?  .    832  HOH B    O     1
+ATOM   2557 H   H1   . HOH  B ?   832 .     0.7500    10.8878    22.9719  0.0  0.0  ?  ?  ?  ?  ?  .    832  HOH B   H1     1
+ATOM   2558 H   H2   . HOH  B ?   832 .     1.6571    11.5095    21.9314  0.0  0.0  ?  ?  ?  ?  ?  .    832  HOH B   H2     1
+ATOM   2559 O   O    . HOH  B ?   833 .     7.7945    -4.8294    27.6667  0.0  0.0  ?  ?  ?  ?  ?  .    833  HOH B    O     1
+ATOM   2560 H   H1   . HOH  B ?   833 .     7.7252    -5.3562    26.8705  0.0  0.0  ?  ?  ?  ?  ?  .    833  HOH B   H1     1
+ATOM   2561 H   H2   . HOH  B ?   833 .     7.8183    -5.4703    28.3772  0.0  0.0  ?  ?  ?  ?  ?  .    833  HOH B   H2     1
+ATOM   2562 O   O    . HOH  B ?   834 .   -15.0953     9.0724    30.0085  0.0  0.0  ?  ?  ?  ?  ?  .    834  HOH B    O     1
+ATOM   2563 H   H1   . HOH  B ?   834 .   -14.7120     9.4076    30.8190  0.0  0.0  ?  ?  ?  ?  ?  .    834  HOH B   H1     1
+ATOM   2564 H   H2   . HOH  B ?   834 .   -16.0307     9.2583    30.0906  0.0  0.0  ?  ?  ?  ?  ?  .    834  HOH B   H2     1
+ATOM   2565 O   O    . HOH  B ?   835 .     3.9981    16.1994    37.2297  0.0  0.0  ?  ?  ?  ?  ?  .    835  HOH B    O     1
+ATOM   2566 H   H1   . HOH  B ?   835 .     4.2892    15.4120    36.7699  0.0  0.0  ?  ?  ?  ?  ?  .    835  HOH B   H1     1
+ATOM   2567 H   H2   . HOH  B ?   835 .     4.7845    16.5272    37.6660  0.0  0.0  ?  ?  ?  ?  ?  .    835  HOH B   H2     1
+ATOM   2568 O   O    . HOH  B ?   836 .     2.3303   -10.0115     5.9980  0.0  0.0  ?  ?  ?  ?  ?  .    836  HOH B    O     1
+ATOM   2569 H   H1   . HOH  B ?   836 .     3.2006   -10.4062     6.0520  0.0  0.0  ?  ?  ?  ?  ?  .    836  HOH B   H1     1
+ATOM   2570 H   H2   . HOH  B ?   836 .     2.4897    -9.1208     5.6859  0.0  0.0  ?  ?  ?  ?  ?  .    836  HOH B   H2     1
+ATOM   2571 O   O    . HOH  B ?   837 .   -19.1792    -7.2044    27.3605  0.0  0.0  ?  ?  ?  ?  ?  .    837  HOH B    O     1
+ATOM   2572 H   H1   . HOH  B ?   837 .   -18.7962    -7.1647    26.4841  0.0  0.0  ?  ?  ?  ?  ?  .    837  HOH B   H1     1
+ATOM   2573 H   H2   . HOH  B ?   837 .   -19.6337    -8.0465    27.3857  0.0  0.0  ?  ?  ?  ?  ?  .    837  HOH B   H2     1
+ATOM   2574 O   O    . HOH  B ?   838 .    -5.1579    18.0107    25.1981  0.0  0.0  ?  ?  ?  ?  ?  .    838  HOH B    O     1
+ATOM   2575 H   H1   . HOH  B ?   838 .    -6.0856    17.8537    25.0223  0.0  0.0  ?  ?  ?  ?  ?  .    838  HOH B   H1     1
+ATOM   2576 H   H2   . HOH  B ?   838 .    -4.9958    17.5776    26.0362  0.0  0.0  ?  ?  ?  ?  ?  .    838  HOH B   H2     1
+ATOM   2577 O   O    . HOH  B ?   839 .     0.1439    13.3896    30.9946  0.0  0.0  ?  ?  ?  ?  ?  .    839  HOH B    O     1
+ATOM   2578 H   H1   . HOH  B ?   839 .    -0.0697    14.3204    30.9288  0.0  0.0  ?  ?  ?  ?  ?  .    839  HOH B   H1     1
+ATOM   2579 H   H2   . HOH  B ?   839 .    -0.5499    13.0223    31.5422  0.0  0.0  ?  ?  ?  ?  ?  .    839  HOH B   H2     1
+ATOM   2580 O   O    . HOH  B ?   840 .   -18.6639    -5.2810     7.2282  0.0  0.0  ?  ?  ?  ?  ?  .    840  HOH B    O     1
+ATOM   2581 H   H1   . HOH  B ?   840 .   -18.2667    -4.9367     6.4282  0.0  0.0  ?  ?  ?  ?  ?  .    840  HOH B   H1     1
+ATOM   2582 H   H2   . HOH  B ?   840 .   -18.0098    -5.1217     7.9086  0.0  0.0  ?  ?  ?  ?  ?  .    840  HOH B   H2     1
+ATOM   2583 O   O    . HOH  B ?   841 .   -15.6033    14.2861    34.3051  0.0  0.0  ?  ?  ?  ?  ?  .    841  HOH B    O     1
+ATOM   2584 H   H1   . HOH  B ?   841 .   -16.4503    14.4379    33.8858  0.0  0.0  ?  ?  ?  ?  ?  .    841  HOH B   H1     1
+ATOM   2585 H   H2   . HOH  B ?   841 .   -15.7247    13.4797    34.8063  0.0  0.0  ?  ?  ?  ?  ?  .    841  HOH B   H2     1
+ATOM   2586 O   O    . HOH  B ?   842 .   -10.6708    14.7395    29.0438  0.0  0.0  ?  ?  ?  ?  ?  .    842  HOH B    O     1
+ATOM   2587 H   H1   . HOH  B ?   842 .    -9.9305    14.1356    28.9856  0.0  0.0  ?  ?  ?  ?  ?  .    842  HOH B   H1     1
+ATOM   2588 H   H2   . HOH  B ?   842 .   -10.2691    15.6041    29.1292  0.0  0.0  ?  ?  ?  ?  ?  .    842  HOH B   H2     1
+ATOM   2589 O   O    . HOH  B ?   843 .    -7.8298    17.4299    24.7461  0.0  0.0  ?  ?  ?  ?  ?  .    843  HOH B    O     1
+ATOM   2590 H   H1   . HOH  B ?   843 .    -7.5660    17.1475    23.8704  0.0  0.0  ?  ?  ?  ?  ?  .    843  HOH B   H1     1
+ATOM   2591 H   H2   . HOH  B ?   843 .    -8.6875    17.0265    24.8801  0.0  0.0  ?  ?  ?  ?  ?  .    843  HOH B   H2     1
+ATOM   2592 O   O    . HOH  B ?   844 .    -1.6370     5.1548    40.5959  0.0  0.0  ?  ?  ?  ?  ?  .    844  HOH B    O     1
+ATOM   2593 H   H1   . HOH  B ?   844 .    -0.9693     4.9494    41.2502  0.0  0.0  ?  ?  ?  ?  ?  .    844  HOH B   H1     1
+ATOM   2594 H   H2   . HOH  B ?   844 .    -1.7596     6.1015    40.6671  0.0  0.0  ?  ?  ?  ?  ?  .    844  HOH B   H2     1
+ATOM   2595 O   O    . HOH  B ?   845 .   -13.8883    15.0730    41.1811  0.0  0.0  ?  ?  ?  ?  ?  .    845  HOH B    O     1
+ATOM   2596 H   H1   . HOH  B ?   845 .   -14.3509    14.5153    41.8066  0.0  0.0  ?  ?  ?  ?  ?  .    845  HOH B   H1     1
+ATOM   2597 H   H2   . HOH  B ?   845 .   -13.8369    15.9260    41.6125  0.0  0.0  ?  ?  ?  ?  ?  .    845  HOH B   H2     1
+ATOM   2598 O   O    . HOH  B ?   846 .    -2.3354     9.9267    38.4804  0.0  0.0  ?  ?  ?  ?  ?  .    846  HOH B    O     1
+ATOM   2599 H   H1   . HOH  B ?   846 .    -2.8127    10.7148    38.2212  0.0  0.0  ?  ?  ?  ?  ?  .    846  HOH B   H1     1
+ATOM   2600 H   H2   . HOH  B ?   846 .    -1.6838     9.8029    37.7902  0.0  0.0  ?  ?  ?  ?  ?  .    846  HOH B   H2     1
+ATOM   2601 O   O    . HOH  B ?   847 .    -6.9749     3.5238    37.0322  0.0  0.0  ?  ?  ?  ?  ?  .    847  HOH B    O     1
+ATOM   2602 H   H1   . HOH  B ?   847 .    -7.3999     2.8468    36.5057  0.0  0.0  ?  ?  ?  ?  ?  .    847  HOH B   H1     1
+ATOM   2603 H   H2   . HOH  B ?   847 .    -7.1518     4.3391    36.5629  0.0  0.0  ?  ?  ?  ?  ?  .    847  HOH B   H2     1
+ATOM   2604 O   O    . HOH  B ?   848 .    -6.0331    15.5240    38.7558  0.0  0.0  ?  ?  ?  ?  ?  .    848  HOH B    O     1
+ATOM   2605 H   H1   . HOH  B ?   848 .    -5.8708    15.6475    37.8206  0.0  0.0  ?  ?  ?  ?  ?  .    848  HOH B   H1     1
+ATOM   2606 H   H2   . HOH  B ?   848 .    -5.7218    14.6375    38.9385  0.0  0.0  ?  ?  ?  ?  ?  .    848  HOH B   H2     1
+ATOM   2607 O   O    . HOH  B ?   849 .   -11.7102    -5.5791    39.5581  0.0  0.0  ?  ?  ?  ?  ?  .    849  HOH B    O     1
+ATOM   2608 H   H1   . HOH  B ?   849 .   -10.9660    -5.0268    39.3189  0.0  0.0  ?  ?  ?  ?  ?  .    849  HOH B   H1     1
+ATOM   2609 H   H2   . HOH  B ?   849 .   -12.4574    -4.9811    39.5748  0.0  0.0  ?  ?  ?  ?  ?  .    849  HOH B   H2     1
+ATOM   2610 O   O    . HOH  B ?   850 .     2.9422    -7.5313    39.6463  0.0  0.0  ?  ?  ?  ?  ?  .    850  HOH B    O     1
+ATOM   2611 H   H1   . HOH  B ?   850 .     2.1011    -7.4068    39.2066  0.0  0.0  ?  ?  ?  ?  ?  .    850  HOH B   H1     1
+ATOM   2612 H   H2   . HOH  B ?   850 .     3.2789    -6.6446    39.7757  0.0  0.0  ?  ?  ?  ?  ?  .    850  HOH B   H2     1
+ATOM   2613 O   O    . HOH  B ?   851 .    -9.0520    14.6776    38.2857  0.0  0.0  ?  ?  ?  ?  ?  .    851  HOH B    O     1
+ATOM   2614 H   H1   . HOH  B ?   851 .    -9.7982    14.8476    38.8606  0.0  0.0  ?  ?  ?  ?  ?  .    851  HOH B   H1     1
+ATOM   2615 H   H2   . HOH  B ?   851 .    -8.3093    15.0878    38.7287  0.0  0.0  ?  ?  ?  ?  ?  .    851  HOH B   H2     1
+ATOM   2616 O   O    . HOH  B ?   852 .   -13.1106    17.8243    37.4953  0.0  0.0  ?  ?  ?  ?  ?  .    852  HOH B    O     1
+ATOM   2617 H   H1   . HOH  B ?   852 .   -13.6589    17.0873    37.2262  0.0  0.0  ?  ?  ?  ?  ?  .    852  HOH B   H1     1
+ATOM   2618 H   H2   . HOH  B ?   852 .   -13.0608    17.7511    38.4484  0.0  0.0  ?  ?  ?  ?  ?  .    852  HOH B   H2     1
+ATOM   2619 O   O    . HOH  B ?   853 .    -5.5331     6.9053    40.0403  0.0  0.0  ?  ?  ?  ?  ?  .    853  HOH B    O     1
+ATOM   2620 H   H1   . HOH  B ?   853 .    -5.0239     6.8120    39.2352  0.0  0.0  ?  ?  ?  ?  ?  .    853  HOH B   H1     1
+ATOM   2621 H   H2   . HOH  B ?   853 .    -5.1541     6.2626    40.6398  0.0  0.0  ?  ?  ?  ?  ?  .    853  HOH B   H2     1
+ATOM   2622 O   O    . HOH  B ?   854 .   -15.6837   -10.6009    40.1333  0.0  0.0  ?  ?  ?  ?  ?  .    854  HOH B    O     1
+ATOM   2623 H   H1   . HOH  B ?   854 .   -14.9480   -10.6938    40.7386  0.0  0.0  ?  ?  ?  ?  ?  .    854  HOH B   H1     1
+ATOM   2624 H   H2   . HOH  B ?   854 .   -15.4982    -9.7946    39.6521  0.0  0.0  ?  ?  ?  ?  ?  .    854  HOH B   H2     1
+ATOM   2625 O   O    . HOH  B ?   855 .    -7.7755    -7.6945    39.5541  0.0  0.0  ?  ?  ?  ?  ?  .    855  HOH B    O     1
+ATOM   2626 H   H1   . HOH  B ?   855 .    -8.2478    -7.6711    38.7218  0.0  0.0  ?  ?  ?  ?  ?  .    855  HOH B   H1     1
+ATOM   2627 H   H2   . HOH  B ?   855 .    -6.8595    -7.8205    39.3067  0.0  0.0  ?  ?  ?  ?  ?  .    855  HOH B   H2     1
+ATOM   2628 O   O    . HOH  B ?   856 .    -6.1211    -1.6601    40.3405  0.0  0.0  ?  ?  ?  ?  ?  .    856  HOH B    O     1
+ATOM   2629 H   H1   . HOH  B ?   856 .    -5.7030    -2.5056    40.1773  0.0  0.0  ?  ?  ?  ?  ?  .    856  HOH B   H1     1
+ATOM   2630 H   H2   . HOH  B ?   856 .    -5.3924    -1.0519    40.4640  0.0  0.0  ?  ?  ?  ?  ?  .    856  HOH B   H2     1
+ATOM   2631 O   O    . HOH  B ?   857 .    -9.0141    -0.3054    36.9290  0.0  0.0  ?  ?  ?  ?  ?  .    857  HOH B    O     1
+ATOM   2632 H   H1   . HOH  B ?   857 .    -8.6920     0.4222    36.3969  0.0  0.0  ?  ?  ?  ?  ?  .    857  HOH B   H1     1
+ATOM   2633 H   H2   . HOH  B ?   857 .    -8.6979    -0.1152    37.8122  0.0  0.0  ?  ?  ?  ?  ?  .    857  HOH B   H2     1
+ATOM   2634 O   O    . HOH  B ?   858 .    -9.7563    -3.6275    39.2106  0.0  0.0  ?  ?  ?  ?  ?  .    858  HOH B    O     1
+ATOM   2635 H   H1   . HOH  B ?   858 .    -9.0921    -3.4907    38.5350  0.0  0.0  ?  ?  ?  ?  ?  .    858  HOH B   H1     1
+ATOM   2636 H   H2   . HOH  B ?   858 .    -9.3241    -3.3750    40.0265  0.0  0.0  ?  ?  ?  ?  ?  .    858  HOH B   H2     1
+ATOM   2637 O   O    . HOH  B ?   859 .   -12.2868     4.5447    38.7891  0.0  0.0  ?  ?  ?  ?  ?  .    859  HOH B    O     1
+ATOM   2638 H   H1   . HOH  B ?   859 .   -11.6104     4.1890    39.3655  0.0  0.0  ?  ?  ?  ?  ?  .    859  HOH B   H1     1
+ATOM   2639 H   H2   . HOH  B ?   859 .   -11.8219     4.7683    37.9829  0.0  0.0  ?  ?  ?  ?  ?  .    859  HOH B   H2     1
+ATOM   2640 O   O    . HOH  B ?   860 .   -10.3334     3.5082    40.3923  0.0  0.0  ?  ?  ?  ?  ?  .    860  HOH B    O     1
+ATOM   2641 H   H1   . HOH  B ?   860 .   -10.2053     4.1295    41.1091  0.0  0.0  ?  ?  ?  ?  ?  .    860  HOH B   H1     1
+ATOM   2642 H   H2   . HOH  B ?   860 .    -9.4481     3.3028    40.0916  0.0  0.0  ?  ?  ?  ?  ?  .    860  HOH B   H2     1
+ATOM   2643 O   O    . HOH  B ?   861 .    -8.7790    10.8427    40.3681  0.0  0.0  ?  ?  ?  ?  ?  .    861  HOH B    O     1
+ATOM   2644 H   H1   . HOH  B ?   861 .    -9.3954    10.7618    39.6402  0.0  0.0  ?  ?  ?  ?  ?  .    861  HOH B   H1     1
+ATOM   2645 H   H2   . HOH  B ?   861 .    -7.9596    10.4815    40.0299  0.0  0.0  ?  ?  ?  ?  ?  .    861  HOH B   H2     1
+ATOM   2646 O   O    . HOH  B ?   862 .   -13.8227     3.3061    40.8754  0.0  0.0  ?  ?  ?  ?  ?  .    862  HOH B    O     1
+ATOM   2647 H   H1   . HOH  B ?   862 .   -13.3682     3.7796    40.1786  0.0  0.0  ?  ?  ?  ?  ?  .    862  HOH B   H1     1
+ATOM   2648 H   H2   . HOH  B ?   862 .   -13.4733     3.6776    41.6854  0.0  0.0  ?  ?  ?  ?  ?  .    862  HOH B   H2     1
+ATOM   2649 O   O    . HOH  B ?   863 .    -4.1817     0.3297    40.7682  0.0  0.0  ?  ?  ?  ?  ?  .    863  HOH B    O     1
+ATOM   2650 H   H1   . HOH  B ?   863 .    -3.2693     0.0948    40.5992  0.0  0.0  ?  ?  ?  ?  ?  .    863  HOH B   H1     1
+ATOM   2651 H   H2   . HOH  B ?   863 .    -4.2221     0.4699    41.7143  0.0  0.0  ?  ?  ?  ?  ?  .    863  HOH B   H2     1
+ATOM   2652 O   O    . HOH  B ?   864 .   -12.3718     8.4826    38.0967  0.0  0.0  ?  ?  ?  ?  ?  .    864  HOH B    O     1
+ATOM   2653 H   H1   . HOH  B ?   864 .   -12.0353     8.3519    38.9832  0.0  0.0  ?  ?  ?  ?  ?  .    864  HOH B   H1     1
+ATOM   2654 H   H2   . HOH  B ?   864 .   -13.2807     8.7551    38.2228  0.0  0.0  ?  ?  ?  ?  ?  .    864  HOH B   H2     1
+ATOM   2655 O   O    . HOH  B ?   865 .    -8.1034    -2.8990    37.0395  0.0  0.0  ?  ?  ?  ?  ?  .    865  HOH B    O     1
+ATOM   2656 H   H1   . HOH  B ?   865 .    -8.5639    -2.0626    36.9715  0.0  0.0  ?  ?  ?  ?  ?  .    865  HOH B   H1     1
+ATOM   2657 H   H2   . HOH  B ?   865 .    -7.2996    -2.7721    36.5354  0.0  0.0  ?  ?  ?  ?  ?  .    865  HOH B   H2     1
+ATOM   2658 O   O    . HOH  B ?   866 .    -7.9734     6.8839    41.1622  0.0  0.0  ?  ?  ?  ?  ?  .    866  HOH B    O     1
+ATOM   2659 H   H1   . HOH  B ?   866 .    -7.8416     7.5666    41.8201  0.0  0.0  ?  ?  ?  ?  ?  .    866  HOH B   H1     1
+ATOM   2660 H   H2   . HOH  B ?   866 .    -7.1220     6.7962    40.7336  0.0  0.0  ?  ?  ?  ?  ?  .    866  HOH B   H2     1
+ATOM   2661 O   O    . HOH  B ?   867 .   -14.8911     5.4856    38.4365  0.0  0.0  ?  ?  ?  ?  ?  .    867  HOH B    O     1
+ATOM   2662 H   H1   . HOH  B ?   867 .   -14.0012     5.1530    38.5533  0.0  0.0  ?  ?  ?  ?  ?  .    867  HOH B   H1     1
+ATOM   2663 H   H2   . HOH  B ?   867 .   -14.9989     5.5546    37.4879  0.0  0.0  ?  ?  ?  ?  ?  .    867  HOH B   H2     1
+ATOM   2664 O   O    . HOH  B ?   868 .    -2.8089    -6.6198    36.5233  0.0  0.0  ?  ?  ?  ?  ?  .    868  HOH B    O     1
+ATOM   2665 H   H1   . HOH  B ?   868 .    -3.1559    -5.8748    37.0141  0.0  0.0  ?  ?  ?  ?  ?  .    868  HOH B   H1     1
+ATOM   2666 H   H2   . HOH  B ?   868 .    -2.7522    -7.3259    37.1671  0.0  0.0  ?  ?  ?  ?  ?  .    868  HOH B   H2     1
+ATOM   2667 O   O    . HOH  B ?   869 .   -13.0974    -0.9658    40.1965  0.0  0.0  ?  ?  ?  ?  ?  .    869  HOH B    O     1
+ATOM   2668 H   H1   . HOH  B ?   869 .   -13.4548    -1.2947    41.0213  0.0  0.0  ?  ?  ?  ?  ?  .    869  HOH B   H1     1
+ATOM   2669 H   H2   . HOH  B ?   869 .   -12.6065    -0.1819    40.4433  0.0  0.0  ?  ?  ?  ?  ?  .    869  HOH B   H2     1
+ATOM   2670 O   O    . HOH  B ?   870 .    -8.0517     0.0924    39.4536  0.0  0.0  ?  ?  ?  ?  ?  .    870  HOH B    O     1
+ATOM   2671 H   H1   . HOH  B ?   870 .    -8.6242     0.0566    40.2199  0.0  0.0  ?  ?  ?  ?  ?  .    870  HOH B   H1     1
+ATOM   2672 H   H2   . HOH  B ?   870 .    -7.3583    -0.5398    39.6423  0.0  0.0  ?  ?  ?  ?  ?  .    870  HOH B   H2     1
+ATOM   2673 O   O    . HOH  B ?   871 .    -0.3237     5.4733    38.1778  0.0  0.0  ?  ?  ?  ?  ?  .    871  HOH B    O     1
+ATOM   2674 H   H1   . HOH  B ?   871 .     0.0179     6.3249    38.4504  0.0  0.0  ?  ?  ?  ?  ?  .    871  HOH B   H1     1
+ATOM   2675 H   H2   . HOH  B ?   871 .    -0.8851     5.1970    38.9022  0.0  0.0  ?  ?  ?  ?  ?  .    871  HOH B   H2     1
+ATOM   2676 O   O    . HOH  B ?   872 .    -1.5566    -0.1588    40.8095  0.0  0.0  ?  ?  ?  ?  ?  .    872  HOH B    O     1
+ATOM   2677 H   H1   . HOH  B ?   872 .    -1.1921     0.0278    41.6747  0.0  0.0  ?  ?  ?  ?  ?  .    872  HOH B   H1     1
+ATOM   2678 H   H2   . HOH  B ?   872 .    -0.9153    -0.7387    40.3988  0.0  0.0  ?  ?  ?  ?  ?  .    872  HOH B   H2     1
+ATOM   2679 O   O    . HOH  B ?   873 .   -11.8577     1.3252    41.0704  0.0  0.0  ?  ?  ?  ?  ?  .    873  HOH B    O     1
+ATOM   2680 H   H1   . HOH  B ?   873 .   -11.2552     2.0129    40.7870  0.0  0.0  ?  ?  ?  ?  ?  .    873  HOH B   H1     1
+ATOM   2681 H   H2   . HOH  B ?   873 .   -12.7050     1.7643    41.1450  0.0  0.0  ?  ?  ?  ?  ?  .    873  HOH B   H2     1
+ATOM   2682 O   O    . HOH  B ?   874 .   -12.5522    17.8973    40.1909  0.0  0.0  ?  ?  ?  ?  ?  .    874  HOH B    O     1
+ATOM   2683 H   H1   . HOH  B ?   874 .   -11.6493    18.1028    40.4333  0.0  0.0  ?  ?  ?  ?  ?  .    874  HOH B   H1     1
+ATOM   2684 H   H2   . HOH  B ?   874 .   -12.9811    17.6859    41.0201  0.0  0.0  ?  ?  ?  ?  ?  .    874  HOH B   H2     1
+ATOM   2685 O   O    . HOH  B ?   875 .   -12.0220    -2.4516    38.2352  0.0  0.0  ?  ?  ?  ?  ?  .    875  HOH B    O     1
+ATOM   2686 H   H1   . HOH  B ?   875 .   -11.2070    -2.8093    38.5873  0.0  0.0  ?  ?  ?  ?  ?  .    875  HOH B   H1     1
+ATOM   2687 H   H2   . HOH  B ?   875 .   -12.3927    -1.9436    38.9568  0.0  0.0  ?  ?  ?  ?  ?  .    875  HOH B   H2     1
+ATOM   2688 O   O    . HOH  B ?   876 .   -15.7690    -6.4954    41.0599  0.0  0.0  ?  ?  ?  ?  ?  .    876  HOH B    O     1
+ATOM   2689 H   H1   . HOH  B ?   876 .   -15.2475    -5.7912    41.4450  0.0  0.0  ?  ?  ?  ?  ?  .    876  HOH B   H1     1
+ATOM   2690 H   H2   . HOH  B ?   876 .   -16.0829    -6.9996    41.8105  0.0  0.0  ?  ?  ?  ?  ?  .    876  HOH B   H2     1
+ATOM   2691 O   O    . HOH  B ?   877 .     2.7621    -0.6625    39.5929  0.0  0.0  ?  ?  ?  ?  ?  .    877  HOH B    O     1
+ATOM   2692 H   H1   . HOH  B ?   877 .     2.6244     0.2826    39.5292  0.0  0.0  ?  ?  ?  ?  ?  .    877  HOH B   H1     1
+ATOM   2693 H   H2   . HOH  B ?   877 .     3.3811    -0.8627    38.8907  0.0  0.0  ?  ?  ?  ?  ?  .    877  HOH B   H2     1
+ATOM   2694 O   O    . HOH  B ?   878 .     8.2661    -4.0530    39.4978  0.0  0.0  ?  ?  ?  ?  ?  .    878  HOH B    O     1
+ATOM   2695 H   H1   . HOH  B ?   878 .     7.4312    -3.9530    39.0404  0.0  0.0  ?  ?  ?  ?  ?  .    878  HOH B   H1     1
+ATOM   2696 H   H2   . HOH  B ?   878 .     8.8180    -4.5402    38.8862  0.0  0.0  ?  ?  ?  ?  ?  .    878  HOH B   H2     1
+ATOM   2697 O   O    . HOH  B ?   879 .   -14.0075    11.5884    37.6069  0.0  0.0  ?  ?  ?  ?  ?  .    879  HOH B    O     1
+ATOM   2698 H   H1   . HOH  B ?   879 .   -13.4573    12.0023    38.2719  0.0  0.0  ?  ?  ?  ?  ?  .    879  HOH B   H1     1
+ATOM   2699 H   H2   . HOH  B ?   879 .   -13.3954    11.3211    36.9213  0.0  0.0  ?  ?  ?  ?  ?  .    879  HOH B   H2     1
+ATOM   2700 O   O    . HOH  B ?   880 .   -17.4051     6.7860    38.9092  0.0  0.0  ?  ?  ?  ?  ?  .    880  HOH B    O     1
+ATOM   2701 H   H1   . HOH  B ?   880 .   -17.2534     7.5340    38.3315  0.0  0.0  ?  ?  ?  ?  ?  .    880  HOH B   H1     1
+ATOM   2702 H   H2   . HOH  B ?   880 .   -16.5976     6.2747    38.8568  0.0  0.0  ?  ?  ?  ?  ?  .    880  HOH B   H2     1
+ATOM   2703 O   O    . HOH  B ?   881 .   -17.0371     0.5556    39.3328  0.0  0.0  ?  ?  ?  ?  ?  .    881  HOH B    O     1
+ATOM   2704 H   H1   . HOH  B ?   881 .   -17.9344     0.5119    39.6632  0.0  0.0  ?  ?  ?  ?  ?  .    881  HOH B   H1     1
+ATOM   2705 H   H2   . HOH  B ?   881 .   -16.8209     1.4879    39.3481  0.0  0.0  ?  ?  ?  ?  ?  .    881  HOH B   H2     1
+ATOM   2706 O   O    . HOH  B ?   882 .    -9.2426    -9.6102    40.9079  0.0  0.0  ?  ?  ?  ?  ?  .    882  HOH B    O     1
+ATOM   2707 H   H1   . HOH  B ?   882 .    -9.8993    -9.7866    40.2342  0.0  0.0  ?  ?  ?  ?  ?  .    882  HOH B   H1     1
+ATOM   2708 H   H2   . HOH  B ?   882 .    -8.7073    -8.9058    40.5427  0.0  0.0  ?  ?  ?  ?  ?  .    882  HOH B   H2     1
+ATOM   2709 O   O    . HOH  B ?   883 .    -7.8433     2.8003    39.5026  0.0  0.0  ?  ?  ?  ?  ?  .    883  HOH B    O     1
+ATOM   2710 H   H1   . HOH  B ?   883 .    -7.5373     3.1362    38.6601  0.0  0.0  ?  ?  ?  ?  ?  .    883  HOH B   H1     1
+ATOM   2711 H   H2   . HOH  B ?   883 .    -7.9378     1.8577    39.3651  0.0  0.0  ?  ?  ?  ?  ?  .    883  HOH B   H2     1
+ATOM   2712 O   O    . HOH  B ?   884 .     0.2604    -1.8305    39.6498  0.0  0.0  ?  ?  ?  ?  ?  .    884  HOH B    O     1
+ATOM   2713 H   H1   . HOH  B ?   884 .     0.6210    -2.5207    40.2064  0.0  0.0  ?  ?  ?  ?  ?  .    884  HOH B   H1     1
+ATOM   2714 H   H2   . HOH  B ?   884 .     1.0170    -1.2953    39.4107  0.0  0.0  ?  ?  ?  ?  ?  .    884  HOH B   H2     1
+ATOM   2715 O   O    . HOH  B ?   885 .   -18.6652    17.8939    38.1797  0.0  0.0  ?  ?  ?  ?  ?  .    885  HOH B    O     1
+ATOM   2716 H   H1   . HOH  B ?   885 .   -18.9424    18.3243    37.3708  0.0  0.0  ?  ?  ?  ?  ?  .    885  HOH B   H1     1
+ATOM   2717 H   H2   . HOH  B ?   885 .   -18.8225    16.9629    38.0222  0.0  0.0  ?  ?  ?  ?  ?  .    885  HOH B   H2     1
+ATOM   2718 O   O    . HOH  B ?   886 .    -9.8771     5.4727    36.8306  0.0  0.0  ?  ?  ?  ?  ?  .    886  HOH B    O     1
+ATOM   2719 H   H1   . HOH  B ?   886 .    -9.0519     5.5969    36.3616  0.0  0.0  ?  ?  ?  ?  ?  .    886  HOH B   H1     1
+ATOM   2720 H   H2   . HOH  B ?   886 .    -9.7531     5.9332    37.6605  0.0  0.0  ?  ?  ?  ?  ?  .    886  HOH B   H2     1
+ATOM   2721 O   O    . HOH  B ?   887 .    -6.8740     9.6523    37.2491  0.0  0.0  ?  ?  ?  ?  ?  .    887  HOH B    O     1
+ATOM   2722 H   H1   . HOH  B ?   887 .    -7.7138     9.3556    36.8984  0.0  0.0  ?  ?  ?  ?  ?  .    887  HOH B   H1     1
+ATOM   2723 H   H2   . HOH  B ?   887 .    -6.3341     9.8131    36.4752  0.0  0.0  ?  ?  ?  ?  ?  .    887  HOH B   H2     1
+ATOM   2724 O   O    . HOH  B ?   888 .     8.4000     0.2205    38.1815  0.0  0.0  ?  ?  ?  ?  ?  .    888  HOH B    O     1
+ATOM   2725 H   H1   . HOH  B ?   888 .     8.2420     0.7230    38.9807  0.0  0.0  ?  ?  ?  ?  ?  .    888  HOH B   H1     1
+ATOM   2726 H   H2   . HOH  B ?   888 .     8.9675    -0.4989    38.4586  0.0  0.0  ?  ?  ?  ?  ?  .    888  HOH B   H2     1
+ATOM   2727 O   O    . HOH  B ?   889 .    -5.2852    -8.0283    38.5529  0.0  0.0  ?  ?  ?  ?  ?  .    889  HOH B    O     1
+ATOM   2728 H   H1   . HOH  B ?   889 .    -4.3463    -8.2131    38.5769  0.0  0.0  ?  ?  ?  ?  ?  .    889  HOH B   H1     1
+ATOM   2729 H   H2   . HOH  B ?   889 .    -5.4477    -7.7271    37.6590  0.0  0.0  ?  ?  ?  ?  ?  .    889  HOH B   H2     1
+ATOM   2730 O   O    . HOH  B ?   890 .    -5.1094    -4.2571    40.2098  0.0  0.0  ?  ?  ?  ?  ?  .    890  HOH B    O     1
+ATOM   2731 H   H1   . HOH  B ?   890 .    -5.7933    -4.9257    40.2472  0.0  0.0  ?  ?  ?  ?  ?  .    890  HOH B   H1     1
+ATOM   2732 H   H2   . HOH  B ?   890 .    -4.5814    -4.4098    40.9935  0.0  0.0  ?  ?  ?  ?  ?  .    890  HOH B   H2     1
+ATOM   2733 O   O    . HOH  B ?   891 .   -19.6911     9.4880    40.8108  0.0  0.0  ?  ?  ?  ?  ?  .    891  HOH B    O     1
+ATOM   2734 H   H1   . HOH  B ?   891 .   -19.6580     8.5331    40.7529  0.0  0.0  ?  ?  ?  ?  ?  .    891  HOH B   H1     1
+ATOM   2735 H   H2   . HOH  B ?   891 .   -20.5776     9.6791    41.1171  0.0  0.0  ?  ?  ?  ?  ?  .    891  HOH B   H2     1
+ATOM   2736 O   O    . HOH  B ?   892 .   -14.2787     7.1801    40.6015  0.0  0.0  ?  ?  ?  ?  ?  .    892  HOH B    O     1
+ATOM   2737 H   H1   . HOH  B ?   892 .   -14.5585     8.0393    40.2856  0.0  0.0  ?  ?  ?  ?  ?  .    892  HOH B   H1     1
+ATOM   2738 H   H2   . HOH  B ?   892 .   -14.5209     6.5759    39.8997  0.0  0.0  ?  ?  ?  ?  ?  .    892  HOH B   H2     1
+ATOM   2739 O   O    . HOH  B ?   893 .   -12.2597    12.3883    39.6056  0.0  0.0  ?  ?  ?  ?  ?  .    893  HOH B    O     1
+ATOM   2740 H   H1   . HOH  B ?   893 .   -11.9041    13.2731    39.5227  0.0  0.0  ?  ?  ?  ?  ?  .    893  HOH B   H1     1
+ATOM   2741 H   H2   . HOH  B ?   893 .   -11.5573    11.8172    39.2947  0.0  0.0  ?  ?  ?  ?  ?  .    893  HOH B   H2     1
+ATOM   2742 O   O    . HOH  B ?   894 .   -16.2744     3.2332    39.4593  0.0  0.0  ?  ?  ?  ?  ?  .    894  HOH B    O     1
+ATOM   2743 H   H1   . HOH  B ?   894 .   -15.9465     4.0094    39.0052  0.0  0.0  ?  ?  ?  ?  ?  .    894  HOH B   H1     1
+ATOM   2744 H   H2   . HOH  B ?   894 .   -15.6171     3.0528    40.1314  0.0  0.0  ?  ?  ?  ?  ?  .    894  HOH B   H2     1
+ATOM   2745 O   O    . HOH  B ?   895 .    -9.3525    18.4825    38.0897  0.0  0.0  ?  ?  ?  ?  ?  .    895  HOH B    O     1
+ATOM   2746 H   H1   . HOH  B ?   895 .    -9.3334    18.0003    37.2631  0.0  0.0  ?  ?  ?  ?  ?  .    895  HOH B   H1     1
+ATOM   2747 H   H2   . HOH  B ?   895 .   -10.0875    19.0887    37.9971  0.0  0.0  ?  ?  ?  ?  ?  .    895  HOH B   H2     1
+ATOM   2748 O   O    . HOH  B ?   896 .   -19.2333     6.6839    40.9710  0.0  0.0  ?  ?  ?  ?  ?  .    896  HOH B    O     1
+ATOM   2749 H   H1   . HOH  B ?   896 .   -18.6599     6.5951    41.7324  0.0  0.0  ?  ?  ?  ?  ?  .    896  HOH B   H1     1
+ATOM   2750 H   H2   . HOH  B ?   896 .   -18.6364     6.7149    40.2234  0.0  0.0  ?  ?  ?  ?  ?  .    896  HOH B   H2     1
+ATOM   2751 O   O    . HOH  B ?   897 .   -10.5580    10.6594    38.3099  0.0  0.0  ?  ?  ?  ?  ?  .    897  HOH B    O     1
+ATOM   2752 H   H1   . HOH  B ?   897 .   -11.1388     9.9881    37.9517  0.0  0.0  ?  ?  ?  ?  ?  .    897  HOH B   H1     1
+ATOM   2753 H   H2   . HOH  B ?   897 .   -10.5204    11.3319    37.6299  0.0  0.0  ?  ?  ?  ?  ?  .    897  HOH B   H2     1
+ATOM   2754 O   O    . HOH  B ?   898 .   -18.7360     3.4148    37.9850  0.0  0.0  ?  ?  ?  ?  ?  .    898  HOH B    O     1
+ATOM   2755 H   H1   . HOH  B ?   898 .   -19.3602     3.6819    38.6597  0.0  0.0  ?  ?  ?  ?  ?  .    898  HOH B   H1     1
+ATOM   2756 H   H2   . HOH  B ?   898 .   -17.9253     3.2411    38.4633  0.0  0.0  ?  ?  ?  ?  ?  .    898  HOH B   H2     1
+ATOM   2757 O   O    . HOH  B ?   899 .     0.5805    -7.2286    38.3229  0.0  0.0  ?  ?  ?  ?  ?  .    899  HOH B    O     1
+ATOM   2758 H   H1   . HOH  B ?   899 .     0.6422    -7.9883    37.7439  0.0  0.0  ?  ?  ?  ?  ?  .    899  HOH B   H1     1
+ATOM   2759 H   H2   . HOH  B ?   899 .    -0.0864    -7.4702    38.9656  0.0  0.0  ?  ?  ?  ?  ?  .    899  HOH B   H2     1
+ATOM   2760 O   O    . HOH  B ?   900 .    -9.6120     7.1651    38.9683  0.0  0.0  ?  ?  ?  ?  ?  .    900  HOH B    O     1
+ATOM   2761 H   H1   . HOH  B ?   900 .   -10.3559     7.4755    39.4844  0.0  0.0  ?  ?  ?  ?  ?  .    900  HOH B   H1     1
+ATOM   2762 H   H2   . HOH  B ?   900 .    -8.9117     7.0389    39.6085  0.0  0.0  ?  ?  ?  ?  ?  .    900  HOH B   H2     1
+ATOM   2763 O   O    . HOH  B ?   901 .    -5.6121   -10.8199    38.3468  0.0  0.0  ?  ?  ?  ?  ?  .    901  HOH B    O     1
+ATOM   2764 H   H1   . HOH  B ?   901 .    -5.7018   -10.7341    37.3977  0.0  0.0  ?  ?  ?  ?  ?  .    901  HOH B   H1     1
+ATOM   2765 H   H2   . HOH  B ?   901 .    -5.5204    -9.9206    38.6615  0.0  0.0  ?  ?  ?  ?  ?  .    901  HOH B   H2     1
+ATOM   2766 O   O    . HOH  B ?   902 .   -18.0067   -10.3490    41.6565  0.0  0.0  ?  ?  ?  ?  ?  .    902  HOH B    O     1
+ATOM   2767 H   H1   . HOH  B ?   902 .   -17.3203   -10.4516    40.9973  0.0  0.0  ?  ?  ?  ?  ?  .    902  HOH B   H1     1
+ATOM   2768 H   H2   . HOH  B ?   902 .   -18.4391    -9.5266    41.4267  0.0  0.0  ?  ?  ?  ?  ?  .    902  HOH B   H2     1
+ATOM   2769 O   O    . HOH  B ?   903 .    -3.3011     1.3276    38.1953  0.0  0.0  ?  ?  ?  ?  ?  .    903  HOH B    O     1
+ATOM   2770 H   H1   . HOH  B ?   903 .    -3.6335     2.2050    38.0059  0.0  0.0  ?  ?  ?  ?  ?  .    903  HOH B   H1     1
+ATOM   2771 H   H2   . HOH  B ?   903 .    -3.7555     1.0665    38.9964  0.0  0.0  ?  ?  ?  ?  ?  .    903  HOH B   H2     1
+ATOM   2772 O   O    . HOH  B ?   904 .     4.7756     3.1477    37.8464  0.0  0.0  ?  ?  ?  ?  ?  .    904  HOH B    O     1
+ATOM   2773 H   H1   . HOH  B ?   904 .     4.3336     2.4000    37.4442  0.0  0.0  ?  ?  ?  ?  ?  .    904  HOH B   H1     1
+ATOM   2774 H   H2   . HOH  B ?   904 .     4.5079     3.8983    37.3162  0.0  0.0  ?  ?  ?  ?  ?  .    904  HOH B   H2     1
+ATOM   2775 O   O    . HOH  B ?   905 .    -2.2859    16.8742    39.1833  0.0  0.0  ?  ?  ?  ?  ?  .    905  HOH B    O     1
+ATOM   2776 H   H1   . HOH  B ?   905 .    -1.9956    17.3045    39.9876  0.0  0.0  ?  ?  ?  ?  ?  .    905  HOH B   H1     1
+ATOM   2777 H   H2   . HOH  B ?   905 .    -3.1745    17.2014    39.0434  0.0  0.0  ?  ?  ?  ?  ?  .    905  HOH B   H2     1
+ATOM   2778 O   O    . HOH  B ?   906 .   -12.5771    -7.9203    38.2825  0.0  0.0  ?  ?  ?  ?  ?  .    906  HOH B    O     1
+ATOM   2779 H   H1   . HOH  B ?   906 .   -12.2991    -7.1150    38.7189  0.0  0.0  ?  ?  ?  ?  ?  .    906  HOH B   H1     1
+ATOM   2780 H   H2   . HOH  B ?   906 .   -13.5146    -7.9813    38.4660  0.0  0.0  ?  ?  ?  ?  ?  .    906  HOH B   H2     1
+ATOM   2781 O   O    . HOH  B ?   907 .    -9.9160    18.4161    40.8020  0.0  0.0  ?  ?  ?  ?  ?  .    907  HOH B    O     1
+ATOM   2782 H   H1   . HOH  B ?   907 .    -9.9442    19.3717    40.7553  0.0  0.0  ?  ?  ?  ?  ?  .    907  HOH B   H1     1
+ATOM   2783 H   H2   . HOH  B ?   907 .    -9.5369    18.1459    39.9657  0.0  0.0  ?  ?  ?  ?  ?  .    907  HOH B   H2     1
+ATOM   2784 O   O    . HOH  B ?   908 .   -18.8723    15.2664    37.2997  0.0  0.0  ?  ?  ?  ?  ?  .    908  HOH B    O     1
+ATOM   2785 H   H1   . HOH  B ?   908 .   -18.3866    15.6773    36.5845  0.0  0.0  ?  ?  ?  ?  ?  .    908  HOH B   H1     1
+ATOM   2786 H   H2   . HOH  B ?   908 .   -18.8726    14.3337    37.0848  0.0  0.0  ?  ?  ?  ?  ?  .    908  HOH B   H2     1
+ATOM   2787 O   O    . HOH  B ?   909 .   -17.3689    -4.8566    39.5350  0.0  0.0  ?  ?  ?  ?  ?  .    909  HOH B    O     1
+ATOM   2788 H   H1   . HOH  B ?   909 .   -16.8077    -4.4044    38.9052  0.0  0.0  ?  ?  ?  ?  ?  .    909  HOH B   H1     1
+ATOM   2789 H   H2   . HOH  B ?   909 .   -16.7921    -5.4939    39.9561  0.0  0.0  ?  ?  ?  ?  ?  .    909  HOH B   H2     1
+ATOM   2790 O   O    . HOH  B ?   910 .    -3.6132    12.2979    37.7310  0.0  0.0  ?  ?  ?  ?  ?  .    910  HOH B    O     1
+ATOM   2791 H   H1   . HOH  B ?   910 .    -2.9762    13.0043    37.8384  0.0  0.0  ?  ?  ?  ?  ?  .    910  HOH B   H1     1
+ATOM   2792 H   H2   . HOH  B ?   910 .    -4.0980    12.5304    36.9390  0.0  0.0  ?  ?  ?  ?  ?  .    910  HOH B   H2     1
+ATOM   2793 O   O    . HOH  B ?   911 .   -15.4614    15.6010    39.0088  0.0  0.0  ?  ?  ?  ?  ?  .    911  HOH B    O     1
+ATOM   2794 H   H1   . HOH  B ?   911 .   -14.8963    15.2813    39.7122  0.0  0.0  ?  ?  ?  ?  ?  .    911  HOH B   H1     1
+ATOM   2795 H   H2   . HOH  B ?   911 .   -16.0632    16.2070    39.4411  0.0  0.0  ?  ?  ?  ?  ?  .    911  HOH B   H2     1
+ATOM   2796 O   O    . HOH  B ?   912 .   -14.8625     9.3119    38.8810  0.0  0.0  ?  ?  ?  ?  ?  .    912  HOH B    O     1
+ATOM   2797 H   H1   . HOH  B ?   912 .   -15.6192     9.0976    38.3354  0.0  0.0  ?  ?  ?  ?  ?  .    912  HOH B   H1     1
+ATOM   2798 H   H2   . HOH  B ?   912 .   -14.6264    10.2033    38.6245  0.0  0.0  ?  ?  ?  ?  ?  .    912  HOH B   H2     1
+ATOM   2799 O   O    . HOH  B ?   913 .   -11.5582    15.1126    39.6559  0.0  0.0  ?  ?  ?  ?  ?  .    913  HOH B    O     1
+ATOM   2800 H   H1   . HOH  B ?   913 .   -11.6529    16.0323    39.4081  0.0  0.0  ?  ?  ?  ?  ?  .    913  HOH B   H1     1
+ATOM   2801 H   H2   . HOH  B ?   913 .   -12.2770    14.9537    40.2677  0.0  0.0  ?  ?  ?  ?  ?  .    913  HOH B   H2     1
+ATOM   2802 O   O    . HOH  B ?   914 .   -18.3613    10.8356    38.7422  0.0  0.0  ?  ?  ?  ?  ?  .    914  HOH B    O     1
+ATOM   2803 H   H1   . HOH  B ?   914 .   -17.7610    11.3101    39.3172  0.0  0.0  ?  ?  ?  ?  ?  .    914  HOH B   H1     1
+ATOM   2804 H   H2   . HOH  B ?   914 .   -18.9362    10.3561    39.3387  0.0  0.0  ?  ?  ?  ?  ?  .    914  HOH B   H2     1
+ATOM   2805 O   O    . HOH  B ?   915 .     6.6656    11.7809    39.5750  0.0  0.0  ?  ?  ?  ?  ?  .    915  HOH B    O     1
+ATOM   2806 H   H1   . HOH  B ?   915 .     7.3669    11.7022    38.9283  0.0  0.0  ?  ?  ?  ?  ?  .    915  HOH B   H1     1
+ATOM   2807 H   H2   . HOH  B ?   915 .     6.0208    12.3546    39.1611  0.0  0.0  ?  ?  ?  ?  ?  .    915  HOH B   H2     1
+ATOM   2808 O   O    . HOH  B ?   916 .    -1.7109    -2.7693    38.0278  0.0  0.0  ?  ?  ?  ?  ?  .    916  HOH B    O     1
+ATOM   2809 H   H1   . HOH  B ?   916 .    -1.0985    -2.4477    38.6894  0.0  0.0  ?  ?  ?  ?  ?  .    916  HOH B   H1     1
+ATOM   2810 H   H2   . HOH  B ?   916 .    -1.9329    -1.9955    37.5099  0.0  0.0  ?  ?  ?  ?  ?  .    916  HOH B   H2     1
+ATOM   2811 O   O    . HOH  B ?   917 .    -6.2895     9.5526    39.8549  0.0  0.0  ?  ?  ?  ?  ?  .    917  HOH B    O     1
+ATOM   2812 H   H1   . HOH  B ?   917 .    -6.4635     9.6251    38.9165  0.0  0.0  ?  ?  ?  ?  ?  .    917  HOH B   H1     1
+ATOM   2813 H   H2   . HOH  B ?   917 .    -5.9391     8.6689    39.9665  0.0  0.0  ?  ?  ?  ?  ?  .    917  HOH B   H2     1
+ATOM   2814 O   O    . HOH  B ?   918 .    -4.8378    18.0302    38.9946  0.0  0.0  ?  ?  ?  ?  ?  .    918  HOH B    O     1
+ATOM   2815 H   H1   . HOH  B ?   918 .    -5.2760    17.1807    39.0450  0.0  0.0  ?  ?  ?  ?  ?  .    918  HOH B   H1     1
+ATOM   2816 H   H2   . HOH  B ?   918 .    -5.5451    18.6563    38.8395  0.0  0.0  ?  ?  ?  ?  ?  .    918  HOH B   H2     1
+ATOM   2817 O   O    . HOH  B ?   919 .   -10.9551   -10.0366    38.8169  0.0  0.0  ?  ?  ?  ?  ?  .    919  HOH B    O     1
+ATOM   2818 H   H1   . HOH  B ?   919 .   -11.5750   -10.7498    38.9700  0.0  0.0  ?  ?  ?  ?  ?  .    919  HOH B   H1     1
+ATOM   2819 H   H2   . HOH  B ?   919 .   -11.5044    -9.2848    38.5949  0.0  0.0  ?  ?  ?  ?  ?  .    919  HOH B   H2     1
+ATOM   2820 O   O    . HOH  B ?   920 .    -0.5181     1.0992    37.9698  0.0  0.0  ?  ?  ?  ?  ?  .    920  HOH B    O     1
+ATOM   2821 H   H1   . HOH  B ?   920 .    -1.3754     1.2736    38.3582  0.0  0.0  ?  ?  ?  ?  ?  .    920  HOH B   H1     1
+ATOM   2822 H   H2   . HOH  B ?   920 .    -0.6345     0.2795    37.4894  0.0  0.0  ?  ?  ?  ?  ?  .    920  HOH B   H2     1
+ATOM   2823 O   O    . HOH  B ?   921 .    -3.8463    -4.3816    37.7164  0.0  0.0  ?  ?  ?  ?  ?  .    921  HOH B    O     1
+ATOM   2824 H   H1   . HOH  B ?   921 .    -4.3405    -4.3346    38.5349  0.0  0.0  ?  ?  ?  ?  ?  .    921  HOH B   H1     1
+ATOM   2825 H   H2   . HOH  B ?   921 .    -3.0713    -3.8420    37.8726  0.0  0.0  ?  ?  ?  ?  ?  .    921  HOH B   H2     1
+ATOM   2826 O   O    . HOH  B ?   922 .    11.1835   -11.9254    40.9079  0.0  0.0  ?  ?  ?  ?  ?  .    922  HOH B    O     1
+ATOM   2827 H   H1   . HOH  B ?   922 .    11.5989   -11.1634    41.3116  0.0  0.0  ?  ?  ?  ?  ?  .    922  HOH B   H1     1
+ATOM   2828 H   H2   . HOH  B ?   922 .    11.0103   -11.6548    40.0062  0.0  0.0  ?  ?  ?  ?  ?  .    922  HOH B   H2     1
+ATOM   2829 O   O    . HOH  B ?   923 .   -20.3110    -7.4493    38.7042  0.0  0.0  ?  ?  ?  ?  ?  .    923  HOH B    O     1
+ATOM   2830 H   H1   . HOH  B ?   923 .   -20.2453    -6.5141    38.5110  0.0  0.0  ?  ?  ?  ?  ?  .    923  HOH B   H1     1
+ATOM   2831 H   H2   . HOH  B ?   923 .   -21.0386    -7.7557    38.1629  0.0  0.0  ?  ?  ?  ?  ?  .    923  HOH B   H2     1
+ATOM   2832 O   O    . HOH  B ?   924 .     0.7682     7.8545    38.8541  0.0  0.0  ?  ?  ?  ?  ?  .    924  HOH B    O     1
+ATOM   2833 H   H1   . HOH  B ?   924 .     1.6842     7.5768    38.8550  0.0  0.0  ?  ?  ?  ?  ?  .    924  HOH B   H1     1
+ATOM   2834 H   H2   . HOH  B ?   924 .     0.7540     8.6368    39.4056  0.0  0.0  ?  ?  ?  ?  ?  .    924  HOH B   H2     1
+ATOM   2835 O   O    . HOH  B ?   925 .    -8.4042    -7.9481    36.6819  0.0  0.0  ?  ?  ?  ?  ?  .    925  HOH B    O     1
+ATOM   2836 H   H1   . HOH  B ?   925 .    -8.8679    -7.1213    36.5491  0.0  0.0  ?  ?  ?  ?  ?  .    925  HOH B   H1     1
+ATOM   2837 H   H2   . HOH  B ?   925 .    -7.4969    -7.7551    36.4456  0.0  0.0  ?  ?  ?  ?  ?  .    925  HOH B   H2     1
+ATOM   2838 O   O    . HOH  B ?   926 .   -15.2805    -8.1556    38.9504  0.0  0.0  ?  ?  ?  ?  ?  .    926  HOH B    O     1
+ATOM   2839 H   H1   . HOH  B ?   926 .   -15.4536    -7.5327    39.6563  0.0  0.0  ?  ?  ?  ?  ?  .    926  HOH B   H1     1
+ATOM   2840 H   H2   . HOH  B ?   926 .   -16.1005    -8.1945    38.4581  0.0  0.0  ?  ?  ?  ?  ?  .    926  HOH B   H2     1
+ATOM   2841 O   O    . HOH  B ?   927 .    -4.2821     3.7482    37.3127  0.0  0.0  ?  ?  ?  ?  ?  .    927  HOH B    O     1
+ATOM   2842 H   H1   . HOH  B ?   927 .    -5.2375     3.6902    37.3043  0.0  0.0  ?  ?  ?  ?  ?  .    927  HOH B   H1     1
+ATOM   2843 H   H2   . HOH  B ?   927 .    -4.0187     3.4983    36.4270  0.0  0.0  ?  ?  ?  ?  ?  .    927  HOH B   H2     1
+ATOM   2844 O   O    . HOH  B ?   928 .     4.3931    -1.5287    37.5083  0.0  0.0  ?  ?  ?  ?  ?  .    928  HOH B    O     1
+ATOM   2845 H   H1   . HOH  B ?   928 .     5.0325    -1.0136    37.0164  0.0  0.0  ?  ?  ?  ?  ?  .    928  HOH B   H1     1
+ATOM   2846 H   H2   . HOH  B ?   928 .     4.8704    -2.3156    37.7715  0.0  0.0  ?  ?  ?  ?  ?  .    928  HOH B   H2     1
+ATOM   2847 O   O    . HOH  B ?   929 .     8.0282     1.7389    40.5696  0.0  0.0  ?  ?  ?  ?  ?  .    929  HOH B    O     1
+ATOM   2848 H   H1   . HOH  B ?   929 .     7.3633     1.8448    41.2500  0.0  0.0  ?  ?  ?  ?  ?  .    929  HOH B   H1     1
+ATOM   2849 H   H2   . HOH  B ?   929 .     7.8511     2.4458    39.9490  0.0  0.0  ?  ?  ?  ?  ?  .    929  HOH B   H2     1
+ATOM   2850 O   O    . HOH  B ?   930 .     7.3776     3.4751    38.6647  0.0  0.0  ?  ?  ?  ?  ?  .    930  HOH B    O     1
+ATOM   2851 H   H1   . HOH  B ?   930 .     6.4869     3.3626    38.3326  0.0  0.0  ?  ?  ?  ?  ?  .    930  HOH B   H1     1
+ATOM   2852 H   H2   . HOH  B ?   930 .     7.8570     3.8708    37.9368  0.0  0.0  ?  ?  ?  ?  ?  .    930  HOH B   H2     1
+ATOM   2853 O   O    . HOH  B ?   931 .   -15.1415    -1.0754    38.3188  0.0  0.0  ?  ?  ?  ?  ?  .    931  HOH B    O     1
+ATOM   2854 H   H1   . HOH  B ?   931 .   -15.8573    -0.5239    38.6346  0.0  0.0  ?  ?  ?  ?  ?  .    931  HOH B   H1     1
+ATOM   2855 H   H2   . HOH  B ?   931 .   -14.4564    -0.9816    38.9806  0.0  0.0  ?  ?  ?  ?  ?  .    931  HOH B   H2     1
+ATOM   2856 O   O    . HOH  B ?   932 .    -3.6742     6.3085    38.1742  0.0  0.0  ?  ?  ?  ?  ?  .    932  HOH B    O     1
+ATOM   2857 H   H1   . HOH  B ?   932 .    -3.8089     5.3899    37.9414  0.0  0.0  ?  ?  ?  ?  ?  .    932  HOH B   H1     1
+ATOM   2858 H   H2   . HOH  B ?   932 .    -3.3202     6.7080    37.3796  0.0  0.0  ?  ?  ?  ?  ?  .    932  HOH B   H2     1
+ATOM   2859 O   O    . HOH  B ?   933 .   -11.6177     8.0503    40.6880  0.0  0.0  ?  ?  ?  ?  ?  .    933  HOH B    O     1
+ATOM   2860 H   H1   . HOH  B ?   933 .   -11.3926     8.5492    41.4734  0.0  0.0  ?  ?  ?  ?  ?  .    933  HOH B   H1     1
+ATOM   2861 H   H2   . HOH  B ?   933 .   -12.4767     7.6744    40.8805  0.0  0.0  ?  ?  ?  ?  ?  .    933  HOH B   H2     1
+ATOM   2862 O   O    . HOH  B ?   934 .   -19.6190     0.4980    40.3142  0.0  0.0  ?  ?  ?  ?  ?  .    934  HOH B    O     1
+ATOM   2863 H   H1   . HOH  B ?   934 .   -20.4543     0.9016    40.0783  0.0  0.0  ?  ?  ?  ?  ?  .    934  HOH B   H1     1
+ATOM   2864 H   H2   . HOH  B ?   934 .   -19.7535     0.1702    41.2034  0.0  0.0  ?  ?  ?  ?  ?  .    934  HOH B   H2     1
+ATOM   2865 O   O    . HOH  B ?   935 .     2.3064    -2.9294    41.2190  0.0  0.0  ?  ?  ?  ?  ?  .    935  HOH B    O     1
+ATOM   2866 H   H1   . HOH  B ?   935 .     2.5955    -2.0853    40.8723  0.0  0.0  ?  ?  ?  ?  ?  .    935  HOH B   H1     1
+ATOM   2867 H   H2   . HOH  B ?   935 .     3.0321    -3.2242    41.7691  0.0  0.0  ?  ?  ?  ?  ?  .    935  HOH B   H2     1
+ATOM   2868 O   O    . HOH  B ?   936 .    -1.0890    -7.9871    40.3627  0.0  0.0  ?  ?  ?  ?  ?  .    936  HOH B    O     1
+ATOM   2869 H   H1   . HOH  B ?   936 .    -1.2156    -8.5856    41.0989  0.0  0.0  ?  ?  ?  ?  ?  .    936  HOH B   H1     1
+ATOM   2870 H   H2   . HOH  B ?   936 .    -1.1590    -7.1139    40.7486  0.0  0.0  ?  ?  ?  ?  ?  .    936  HOH B   H2     1
+ATOM   2871 O   O    . HOH  B ?   937 .     3.4758    -4.7812    39.4285  0.0  0.0  ?  ?  ?  ?  ?  .    937  HOH B    O     1
+ATOM   2872 H   H1   . HOH  B ?   937 .     2.9698    -4.2144    40.0107  0.0  0.0  ?  ?  ?  ?  ?  .    937  HOH B   H1     1
+ATOM   2873 H   H2   . HOH  B ?   937 .     2.9497    -4.8367    38.6307  0.0  0.0  ?  ?  ?  ?  ?  .    937  HOH B   H2     1
+ATOM   2874 O   O    . HOH  B ?   938 .    -0.2860    17.3770    37.3877  0.0  0.0  ?  ?  ?  ?  ?  .    938  HOH B    O     1
+ATOM   2875 H   H1   . HOH  B ?   938 .     0.3920    16.7604    37.6638  0.0  0.0  ?  ?  ?  ?  ?  .    938  HOH B   H1     1
+ATOM   2876 H   H2   . HOH  B ?   938 .    -0.9841    17.2715    38.0341  0.0  0.0  ?  ?  ?  ?  ?  .    938  HOH B   H2     1
+ATOM   2877 O   O    . HOH  B ?   939 .     5.7834    -3.9041    38.2406  0.0  0.0  ?  ?  ?  ?  ?  .    939  HOH B    O     1
+ATOM   2878 H   H1   . HOH  B ?   939 .     5.9603    -4.5592    37.5654  0.0  0.0  ?  ?  ?  ?  ?  .    939  HOH B   H1     1
+ATOM   2879 H   H2   . HOH  B ?   939 .     5.0286    -4.2490    38.7176  0.0  0.0  ?  ?  ?  ?  ?  .    939  HOH B   H2     1
+ATOM   2880 O   O    . HOH  B ?   940 .     4.9377     9.1101    38.2914  0.0  0.0  ?  ?  ?  ?  ?  .    940  HOH B    O     1
+ATOM   2881 H   H1   . HOH  B ?   940 .     4.7176     9.6444    37.5284  0.0  0.0  ?  ?  ?  ?  ?  .    940  HOH B   H1     1
+ATOM   2882 H   H2   . HOH  B ?   940 .     5.8519     8.8617    38.1548  0.0  0.0  ?  ?  ?  ?  ?  .    940  HOH B   H2     1
+ATOM   2883 O   O    . HOH  B ?   941 .     9.9350    -1.8957    39.1271  0.0  0.0  ?  ?  ?  ?  ?  .    941  HOH B    O     1
+ATOM   2884 H   H1   . HOH  B ?   941 .    10.7505    -2.3090    38.8438  0.0  0.0  ?  ?  ?  ?  ?  .    941  HOH B   H1     1
+ATOM   2885 H   H2   . HOH  B ?   941 .     9.3352    -2.6264    39.2773  0.0  0.0  ?  ?  ?  ?  ?  .    941  HOH B   H2     1
+ATOM   2886 O   O    . HOH  B ?   942 .     1.6837     1.9610    39.3115  0.0  0.0  ?  ?  ?  ?  ?  .    942  HOH B    O     1
+ATOM   2887 H   H1   . HOH  B ?   942 .     1.8695     2.6714    38.6974  0.0  0.0  ?  ?  ?  ?  ?  .    942  HOH B   H1     1
+ATOM   2888 H   H2   . HOH  B ?   942 .     0.8677     1.5754    38.9927  0.0  0.0  ?  ?  ?  ?  ?  .    942  HOH B   H2     1
+ATOM   2889 O   O    . HOH  B ?   943 .     8.3449    14.2304    36.3271  0.0  0.0  ?  ?  ?  ?  ?  .    943  HOH B    O     1
+ATOM   2890 H   H1   . HOH  B ?   943 .     7.7768    14.9984    36.2669  0.0  0.0  ?  ?  ?  ?  ?  .    943  HOH B   H1     1
+ATOM   2891 H   H2   . HOH  B ?   943 .     9.2330    14.5844    36.2800  0.0  0.0  ?  ?  ?  ?  ?  .    943  HOH B   H2     1
+ATOM   2892 O   O    . HOH  B ?   944 .     8.7102    17.2376    39.4980  0.0  0.0  ?  ?  ?  ?  ?  .    944  HOH B    O     1
+ATOM   2893 H   H1   . HOH  B ?   944 .     8.9250    16.4259    39.9576  0.0  0.0  ?  ?  ?  ?  ?  .    944  HOH B   H1     1
+ATOM   2894 H   H2   . HOH  B ?   944 .     9.4824    17.4221    38.9632  0.0  0.0  ?  ?  ?  ?  ?  .    944  HOH B   H2     1
+ATOM   2895 O   O    . HOH  B ?   945 .     1.8244    12.9156    38.5738  0.0  0.0  ?  ?  ?  ?  ?  .    945  HOH B    O     1
+ATOM   2896 H   H1   . HOH  B ?   945 .     1.1988    12.7282    39.2737  0.0  0.0  ?  ?  ?  ?  ?  .    945  HOH B   H1     1
+ATOM   2897 H   H2   . HOH  B ?   945 .     1.7364    12.1785    37.9696  0.0  0.0  ?  ?  ?  ?  ?  .    945  HOH B   H2     1
+ATOM   2898 O   O    . HOH  B ?   946 .   -19.2527    -7.8860    41.2118  0.0  0.0  ?  ?  ?  ?  ?  .    946  HOH B    O     1
+ATOM   2899 H   H1   . HOH  B ?   946 .   -19.7272    -7.8491    40.3813  0.0  0.0  ?  ?  ?  ?  ?  .    946  HOH B   H1     1
+ATOM   2900 H   H2   . HOH  B ?   946 .   -19.0153    -6.9766    41.3931  0.0  0.0  ?  ?  ?  ?  ?  .    946  HOH B   H2     1
+ATOM   2901 O   O    . HOH  B ?   947 .     6.1807    17.2520    38.4953  0.0  0.0  ?  ?  ?  ?  ?  .    947  HOH B    O     1
+ATOM   2902 H   H1   . HOH  B ?   947 .     7.0674    17.3175    38.8498  0.0  0.0  ?  ?  ?  ?  ?  .    947  HOH B   H1     1
+ATOM   2903 H   H2   . HOH  B ?   947 .     5.7070    17.9799    38.8977  0.0  0.0  ?  ?  ?  ?  ?  .    947  HOH B   H2     1
+ATOM   2904 O   O    . HOH  B ?   948 .     3.3341     6.9430    38.7103  0.0  0.0  ?  ?  ?  ?  ?  .    948  HOH B    O     1
+ATOM   2905 H   H1   . HOH  B ?   948 .     3.9289     7.6929    38.7171  0.0  0.0  ?  ?  ?  ?  ?  .    948  HOH B   H1     1
+ATOM   2906 H   H2   . HOH  B ?   948 .     3.6905     6.3480    39.3701  0.0  0.0  ?  ?  ?  ?  ?  .    948  HOH B   H2     1
+ATOM   2907 O   O    . HOH  B ?   949 .     7.3499    -7.8540    38.0861  0.0  0.0  ?  ?  ?  ?  ?  .    949  HOH B    O     1
+ATOM   2908 H   H1   . HOH  B ?   949 .     6.6230    -8.3833    38.4142  0.0  0.0  ?  ?  ?  ?  ?  .    949  HOH B   H1     1
+ATOM   2909 H   H2   . HOH  B ?   949 .     6.9300    -7.1007    37.6708  0.0  0.0  ?  ?  ?  ?  ?  .    949  HOH B   H2     1
+ATOM   2910 O   O    . HOH  B ?   950 .   -15.7466    -3.6321    37.6441  0.0  0.0  ?  ?  ?  ?  ?  .    950  HOH B    O     1
+ATOM   2911 H   H1   . HOH  B ?   950 .   -15.5761    -2.7309    37.9181  0.0  0.0  ?  ?  ?  ?  ?  .    950  HOH B   H1     1
+ATOM   2912 H   H2   . HOH  B ?   950 .   -14.9305    -3.9163    37.2325  0.0  0.0  ?  ?  ?  ?  ?  .    950  HOH B   H2     1
+ATOM   2913 O   O    . HOH  B ?   951 .    -1.6891    14.2483    38.3142  0.0  0.0  ?  ?  ?  ?  ?  .    951  HOH B    O     1
+ATOM   2914 H   H1   . HOH  B ?   951 .    -1.8877    15.1325    38.6224  0.0  0.0  ?  ?  ?  ?  ?  .    951  HOH B   H1     1
+ATOM   2915 H   H2   . HOH  B ?   951 .    -1.2209    14.3809    37.4899  0.0  0.0  ?  ?  ?  ?  ?  .    951  HOH B   H2     1
+ATOM   2916 O   O    . HOH  B ?   952 .     2.3054     3.0162    41.7484  0.0  0.0  ?  ?  ?  ?  ?  .    952  HOH B    O     1
+ATOM   2917 H   H1   . HOH  B ?   952 .     1.6214     3.6454    41.9773  0.0  0.0  ?  ?  ?  ?  ?  .    952  HOH B   H1     1
+ATOM   2918 H   H2   . HOH  B ?   952 .     2.0064     2.6246    40.9278  0.0  0.0  ?  ?  ?  ?  ?  .    952  HOH B   H2     1
+ATOM   2919 O   O    . HOH  B ?   953 .    -0.3777    12.7534    40.3540  0.0  0.0  ?  ?  ?  ?  ?  .    953  HOH B    O     1
+ATOM   2920 H   H1   . HOH  B ?   953 .    -0.9131    13.1920    39.6927  0.0  0.0  ?  ?  ?  ?  ?  .    953  HOH B   H1     1
+ATOM   2921 H   H2   . HOH  B ?   953 .    -0.2981    13.3934    41.0613  0.0  0.0  ?  ?  ?  ?  ?  .    953  HOH B   H2     1
+ATOM   2922 O   O    . HOH  B ?   954 .   -17.0714    17.3944    40.3687  0.0  0.0  ?  ?  ?  ?  ?  .    954  HOH B    O     1
+ATOM   2923 H   H1   . HOH  B ?   954 .   -17.6669    17.6079    39.6503  0.0  0.0  ?  ?  ?  ?  ?  .    954  HOH B   H1     1
+ATOM   2924 H   H2   . HOH  B ?   954 .   -16.9000    18.2337    40.7958  0.0  0.0  ?  ?  ?  ?  ?  .    954  HOH B   H2     1
+ATOM   2925 O   O    . HOH  B ?   955 .     0.7677    16.6918    40.8764  0.0  0.0  ?  ?  ?  ?  ?  .    955  HOH B    O     1
+ATOM   2926 H   H1   . HOH  B ?   955 .     1.0826    16.3791    40.0283  0.0  0.0  ?  ?  ?  ?  ?  .    955  HOH B   H1     1
+ATOM   2927 H   H2   . HOH  B ?   955 .     1.3337    17.4355    41.0833  0.0  0.0  ?  ?  ?  ?  ?  .    955  HOH B   H2     1
+ATOM   2928 O   O    . HOH  B ?   956 .     4.5424    10.4768    40.7287  0.0  0.0  ?  ?  ?  ?  ?  .    956  HOH B    O     1
+ATOM   2929 H   H1   . HOH  B ?   956 .     5.3215    11.0024    40.5468  0.0  0.0  ?  ?  ?  ?  ?  .    956  HOH B   H1     1
+ATOM   2930 H   H2   . HOH  B ?   956 .     4.4043     9.9681    39.9297  0.0  0.0  ?  ?  ?  ?  ?  .    956  HOH B   H2     1
+ATOM   2931 O   O    . HOH  B ?   957 .     4.1661     4.6856    40.1157  0.0  0.0  ?  ?  ?  ?  ?  .    957  HOH B    O     1
+ATOM   2932 H   H1   . HOH  B ?   957 .     4.4072     4.0350    39.4563  0.0  0.0  ?  ?  ?  ?  ?  .    957  HOH B   H1     1
+ATOM   2933 H   H2   . HOH  B ?   957 .     3.5852     4.2164    40.7146  0.0  0.0  ?  ?  ?  ?  ?  .    957  HOH B   H2     1
+ATOM   2934 O   O    . HOH  B ?   958 .     4.9771    -9.0532    38.6530  0.0  0.0  ?  ?  ?  ?  ?  .    958  HOH B    O     1
+ATOM   2935 H   H1   . HOH  B ?   958 .     4.2648    -8.5238    39.0117  0.0  0.0  ?  ?  ?  ?  ?  .    958  HOH B   H1     1
+ATOM   2936 H   H2   . HOH  B ?   958 .     4.6459    -9.3612    37.8094  0.0  0.0  ?  ?  ?  ?  ?  .    958  HOH B   H2     1
+ATOM   2937 O   O    . HOH  B ?   959 .     4.6360    19.1151    39.8808  0.0  0.0  ?  ?  ?  ?  ?  .    959  HOH B    O     1
+ATOM   2938 H   H1   . HOH  B ?   959 .     3.7070    19.1064    40.1113  0.0  0.0  ?  ?  ?  ?  ?  .    959  HOH B   H1     1
+ATOM   2939 H   H2   . HOH  B ?   959 .     5.0839    18.8357    40.6792  0.0  0.0  ?  ?  ?  ?  ?  .    959  HOH B   H2     1
+ATOM   2940 O   O    . HOH  B ?   960 .     8.8276    11.9387    37.7029  0.0  0.0  ?  ?  ?  ?  ?  .    960  HOH B    O     1
+ATOM   2941 H   H1   . HOH  B ?   960 .     9.4861    12.1419    38.3673  0.0  0.0  ?  ?  ?  ?  ?  .    960  HOH B   H1     1
+ATOM   2942 H   H2   . HOH  B ?   960 .     8.6340    12.7809    37.2913  0.0  0.0  ?  ?  ?  ?  ?  .    960  HOH B   H2     1
+ATOM   2943 O   O    . HOH  B ?   961 .    -4.7401    11.8378    40.1906  0.0  0.0  ?  ?  ?  ?  ?  .    961  HOH B    O     1
+ATOM   2944 H   H1   . HOH  B ?   961 .    -4.3732    11.9797    39.3180  0.0  0.0  ?  ?  ?  ?  ?  .    961  HOH B   H1     1
+ATOM   2945 H   H2   . HOH  B ?   961 .    -5.3189    11.0824    40.0877  0.0  0.0  ?  ?  ?  ?  ?  .    961  HOH B   H2     1
+ATOM   2946 O   O    . HOH  B ?   962 .     4.6009    13.3290    38.5575  0.0  0.0  ?  ?  ?  ?  ?  .    962  HOH B    O     1
+ATOM   2947 H   H1   . HOH  B ?   962 .     3.6904    13.1263    38.7725  0.0  0.0  ?  ?  ?  ?  ?  .    962  HOH B   H1     1
+ATOM   2948 H   H2   . HOH  B ?   962 .     4.5982    13.4703    37.6108  0.0  0.0  ?  ?  ?  ?  ?  .    962  HOH B   H2     1
+ATOM   2949 O   O    . HOH  B ?   963 .     8.8633     7.8396    39.8725  0.0  0.0  ?  ?  ?  ?  ?  .    963  HOH B    O     1
+ATOM   2950 H   H1   . HOH  B ?   963 .     9.5496     7.1954    39.6981  0.0  0.0  ?  ?  ?  ?  ?  .    963  HOH B   H1     1
+ATOM   2951 H   H2   . HOH  B ?   963 .     8.3376     7.8525    39.0727  0.0  0.0  ?  ?  ?  ?  ?  .    963  HOH B   H2     1
+ATOM   2952 O   O    . HOH  B ?   964 .     7.3914     7.9744    37.5297  0.0  0.0  ?  ?  ?  ?  ?  .    964  HOH B    O     1
+ATOM   2953 H   H1   . HOH  B ?   964 .     8.0598     8.2369    36.8968  0.0  0.0  ?  ?  ?  ?  ?  .    964  HOH B   H1     1
+ATOM   2954 H   H2   . HOH  B ?   964 .     6.9729     7.2101    37.1336  0.0  0.0  ?  ?  ?  ?  ?  .    964  HOH B   H2     1
+ATOM   2955 O   O    . HOH  B ?   965 .   -19.7742    14.9239    40.0286  0.0  0.0  ?  ?  ?  ?  ?  .    965  HOH B    O     1
+ATOM   2956 H   H1   . HOH  B ?   965 .   -19.5082    15.0038    39.1125  0.0  0.0  ?  ?  ?  ?  ?  .    965  HOH B   H1     1
+ATOM   2957 H   H2   . HOH  B ?   965 .   -20.6758    15.2449    40.0455  0.0  0.0  ?  ?  ?  ?  ?  .    965  HOH B   H2     1
+ATOM   2958 O   O    . HOH  B ?   966 .    10.3825    -1.1853    41.7333  0.0  0.0  ?  ?  ?  ?  ?  .    966  HOH B    O     1
+ATOM   2959 H   H1   . HOH  B ?   966 .    10.1640    -1.3186    40.8109  0.0  0.0  ?  ?  ?  ?  ?  .    966  HOH B   H1     1
+ATOM   2960 H   H2   . HOH  B ?   966 .    11.2447    -1.5881    41.8363  0.0  0.0  ?  ?  ?  ?  ?  .    966  HOH B   H2     1
+ATOM   2961 O   O    . HOH  B ?   967 .    -2.6995    -8.7589    38.2143  0.0  0.0  ?  ?  ?  ?  ?  .    967  HOH B    O     1
+ATOM   2962 H   H1   . HOH  B ?   967 .    -2.0965    -8.7105    38.9561  0.0  0.0  ?  ?  ?  ?  ?  .    967  HOH B   H1     1
+ATOM   2963 H   H2   . HOH  B ?   967 .    -2.4963    -9.5944    37.7939  0.0  0.0  ?  ?  ?  ?  ?  .    967  HOH B   H2     1
+ATOM   2964 O   O    . HOH  B ?   968 .     0.8596    10.2035    40.2452  0.0  0.0  ?  ?  ?  ?  ?  .    968  HOH B    O     1
+ATOM   2965 H   H1   . HOH  B ?   968 .     1.3815    10.2303    41.0471  0.0  0.0  ?  ?  ?  ?  ?  .    968  HOH B   H1     1
+ATOM   2966 H   H2   . HOH  B ?   968 .     0.3100    10.9859    40.2902  0.0  0.0  ?  ?  ?  ?  ?  .    968  HOH B   H2     1
+ATOM   2967 O   O    . HOH  B ?   969 .     1.6103    15.6812    38.4248  0.0  0.0  ?  ?  ?  ?  ?  .    969  HOH B    O     1
+ATOM   2968 H   H1   . HOH  B ?   969 .     2.4585    15.9205    38.0512  0.0  0.0  ?  ?  ?  ?  ?  .    969  HOH B   H1     1
+ATOM   2969 H   H2   . HOH  B ?   969 .     1.6256    14.7248    38.4619  0.0  0.0  ?  ?  ?  ?  ?  .    969  HOH B   H2     1
+ATOM   2970 O   O    . HOH  B ?   970 .    -2.4847     7.8097    40.2031  0.0  0.0  ?  ?  ?  ?  ?  .    970  HOH B    O     1
+ATOM   2971 H   H1   . HOH  B ?   970 .    -2.9477     7.2596    39.5712  0.0  0.0  ?  ?  ?  ?  ?  .    970  HOH B   H1     1
+ATOM   2972 H   H2   . HOH  B ?   970 .    -2.3141     8.6251    39.7318  0.0  0.0  ?  ?  ?  ?  ?  .    970  HOH B   H2     1
+ATOM   2973 O   O    . HOH  B ?   971 .   -17.8264    -8.3652    37.8242  0.0  0.0  ?  ?  ?  ?  ?  .    971  HOH B    O     1
+ATOM   2974 H   H1   . HOH  B ?   971 .   -17.8359    -7.7460    37.0943  0.0  0.0  ?  ?  ?  ?  ?  .    971  HOH B   H1     1
+ATOM   2975 H   H2   . HOH  B ?   971 .   -18.6511    -8.2072    38.2837  0.0  0.0  ?  ?  ?  ?  ?  .    971  HOH B   H2     1
+ATOM   2976 O   O    . HOH  B ?   972 .     5.6934    15.0942    40.3968  0.0  0.0  ?  ?  ?  ?  ?  .    972  HOH B    O     1
+ATOM   2977 H   H1   . HOH  B ?   972 .     5.8246    15.8442    39.8168  0.0  0.0  ?  ?  ?  ?  ?  .    972  HOH B   H1     1
+ATOM   2978 H   H2   . HOH  B ?   972 .     5.3068    14.4218    39.8359  0.0  0.0  ?  ?  ?  ?  ?  .    972  HOH B   H2     1
+ATOM   2979 O   O    . HOH  B ?   973 .   -16.9414     8.9028    37.1979  0.0  0.0  ?  ?  ?  ?  ?  .    973  HOH B    O     1
+ATOM   2980 H   H1   . HOH  B ?   973 .   -17.5752     9.5750    37.4482  0.0  0.0  ?  ?  ?  ?  ?  .    973  HOH B   H1     1
+ATOM   2981 H   H2   . HOH  B ?   973 .   -16.7352     9.0960    36.2834  0.0  0.0  ?  ?  ?  ?  ?  .    973  HOH B   H2     1
+ATOM   2982 O   O    . HOH  B ?   974 .     1.3407    -9.3680    36.7785  0.0  0.0  ?  ?  ?  ?  ?  .    974  HOH B    O     1
+ATOM   2983 H   H1   . HOH  B ?   974 .     1.1606   -10.1437    37.3096  0.0  0.0  ?  ?  ?  ?  ?  .    974  HOH B   H1     1
+ATOM   2984 H   H2   . HOH  B ?   974 .     2.2401    -9.4891    36.4742  0.0  0.0  ?  ?  ?  ?  ?  .    974  HOH B   H2     1
+ATOM   2985 O   O    . HOH  B ?   975 .   -19.8444    -4.6800    38.3035  0.0  0.0  ?  ?  ?  ?  ?  .    975  HOH B    O     1
+ATOM   2986 H   H1   . HOH  B ?   975 .   -19.5090    -4.3803    37.4586  0.0  0.0  ?  ?  ?  ?  ?  .    975  HOH B   H1     1
+ATOM   2987 H   H2   . HOH  B ?   975 .   -19.0704    -4.7315    38.8643  0.0  0.0  ?  ?  ?  ?  ?  .    975  HOH B   H2     1
+ATOM   2988 O   O    . HOH  B ?   976 .     0.4618    20.4772    27.8640  0.0  0.0  ?  ?  ?  ?  ?  .    976  HOH B    O     1
+ATOM   2989 H   H1   . HOH  B ?   976 .     0.5152    19.7724    27.2186  0.0  0.0  ?  ?  ?  ?  ?  .    976  HOH B   H1     1
+ATOM   2990 H   H2   . HOH  B ?   976 .     1.3680    20.7601    27.9859  0.0  0.0  ?  ?  ?  ?  ?  .    976  HOH B   H2     1
+ATOM   2991 O   O    . HOH  B ?   977 .   -15.7725    19.4362    23.8901  0.0  0.0  ?  ?  ?  ?  ?  .    977  HOH B    O     1
+ATOM   2992 H   H1   . HOH  B ?   977 .   -16.6564    19.7194    23.6562  0.0  0.0  ?  ?  ?  ?  ?  .    977  HOH B   H1     1
+ATOM   2993 H   H2   . HOH  B ?   977 .   -15.2930    19.4372    23.0616  0.0  0.0  ?  ?  ?  ?  ?  .    977  HOH B   H2     1
+ATOM   2994 O   O    . HOH  B ?   978 .   -10.0522    20.8029    24.9157  0.0  0.0  ?  ?  ?  ?  ?  .    978  HOH B    O     1
+ATOM   2995 H   H1   . HOH  B ?   978 .   -10.4215    21.5863    25.3233  0.0  0.0  ?  ?  ?  ?  ?  .    978  HOH B   H1     1
+ATOM   2996 H   H2   . HOH  B ?   978 .    -9.2439    20.6382    25.4012  0.0  0.0  ?  ?  ?  ?  ?  .    978  HOH B   H2     1
+ATOM   2997 O   O    . HOH  B ?   979 .    -6.3771    18.6277    15.2033  0.0  0.0  ?  ?  ?  ?  ?  .    979  HOH B    O     1
+ATOM   2998 H   H1   . HOH  B ?   979 .    -5.5721    19.1335    15.0924  0.0  0.0  ?  ?  ?  ?  ?  .    979  HOH B   H1     1
+ATOM   2999 H   H2   . HOH  B ?   979 .    -6.3418    17.9659    14.5126  0.0  0.0  ?  ?  ?  ?  ?  .    979  HOH B   H2     1
+ATOM   3000 O   O    . HOH  B ?   980 .   -11.6824    22.6346    18.4917  0.0  0.0  ?  ?  ?  ?  ?  .    980  HOH B    O     1
+ATOM   3001 H   H1   . HOH  B ?   980 .   -11.8112    23.3683    17.8906  0.0  0.0  ?  ?  ?  ?  ?  .    980  HOH B   H1     1
+ATOM   3002 H   H2   . HOH  B ?   980 .   -11.4238    23.0435    19.3176  0.0  0.0  ?  ?  ?  ?  ?  .    980  HOH B   H2     1
+ATOM   3003 O   O    . HOH  B ?   981 .     2.3970    22.6207     9.3767  0.0  0.0  ?  ?  ?  ?  ?  .    981  HOH B    O     1
+ATOM   3004 H   H1   . HOH  B ?   981 .     1.7965    21.9060     9.1651  0.0  0.0  ?  ?  ?  ?  ?  .    981  HOH B   H1     1
+ATOM   3005 H   H2   . HOH  B ?   981 .     1.9295    23.4131     9.1125  0.0  0.0  ?  ?  ?  ?  ?  .    981  HOH B   H2     1
+ATOM   3006 O   O    . HOH  B ?   982 .   -15.0745    22.1168    20.3429  0.0  0.0  ?  ?  ?  ?  ?  .    982  HOH B    O     1
+ATOM   3007 H   H1   . HOH  B ?   982 .   -15.9273    22.5144    20.1673  0.0  0.0  ?  ?  ?  ?  ?  .    982  HOH B   H1     1
+ATOM   3008 H   H2   . HOH  B ?   982 .   -14.5285    22.8431    20.6440  0.0  0.0  ?  ?  ?  ?  ?  .    982  HOH B   H2     1
+ATOM   3009 O   O    . HOH  B ?   983 .    -4.4033    22.1477    30.3309  0.0  0.0  ?  ?  ?  ?  ?  .    983  HOH B    O     1
+ATOM   3010 H   H1   . HOH  B ?   983 .    -4.5610    23.0890    30.2578  0.0  0.0  ?  ?  ?  ?  ?  .    983  HOH B   H1     1
+ATOM   3011 H   H2   . HOH  B ?   983 .    -3.6976    21.9735    29.7081  0.0  0.0  ?  ?  ?  ?  ?  .    983  HOH B   H2     1
+ATOM   3012 O   O    . HOH  B ?   984 .   -14.4470    19.4425     9.6000  0.0  0.0  ?  ?  ?  ?  ?  .    984  HOH B    O     1
+ATOM   3013 H   H1   . HOH  B ?   984 .   -13.7482    19.2757    10.2326  0.0  0.0  ?  ?  ?  ?  ?  .    984  HOH B   H1     1
+ATOM   3014 H   H2   . HOH  B ?   984 .   -14.3620    20.3721     9.3882  0.0  0.0  ?  ?  ?  ?  ?  .    984  HOH B   H2     1
+ATOM   3015 O   O    . HOH  B ?   985 .    -9.0284    20.4837    13.4697  0.0  0.0  ?  ?  ?  ?  ?  .    985  HOH B    O     1
+ATOM   3016 H   H1   . HOH  B ?   985 .    -8.7919    20.4827    14.3973  0.0  0.0  ?  ?  ?  ?  ?  .    985  HOH B   H1     1
+ATOM   3017 H   H2   . HOH  B ?   985 .    -8.6584    19.6702    13.1269  0.0  0.0  ?  ?  ?  ?  ?  .    985  HOH B   H2     1
+ATOM   3018 O   O    . HOH  B ?   986 .    -8.2651    21.4704     9.2805  0.0  0.0  ?  ?  ?  ?  ?  .    986  HOH B    O     1
+ATOM   3019 H   H1   . HOH  B ?   986 .    -8.2095    21.8299     8.3952  0.0  0.0  ?  ?  ?  ?  ?  .    986  HOH B   H1     1
+ATOM   3020 H   H2   . HOH  B ?   986 .    -7.8969    22.1537     9.8406  0.0  0.0  ?  ?  ?  ?  ?  .    986  HOH B   H2     1
+ATOM   3021 O   O    . HOH  B ?   987 .   -18.2943    20.9196    20.1903  0.0  0.0  ?  ?  ?  ?  ?  .    987  HOH B    O     1
+ATOM   3022 H   H1   . HOH  B ?   987 .   -18.1203    20.5446    19.3270  0.0  0.0  ?  ?  ?  ?  ?  .    987  HOH B   H1     1
+ATOM   3023 H   H2   . HOH  B ?   987 .   -17.9723    21.8190    20.1306  0.0  0.0  ?  ?  ?  ?  ?  .    987  HOH B   H2     1
+ATOM   3024 O   O    . HOH  B ?   988 .   -10.9625    21.1729    16.1869  0.0  0.0  ?  ?  ?  ?  ?  .    988  HOH B    O     1
+ATOM   3025 H   H1   . HOH  B ?   988 .   -10.0677    20.8331    16.1995  0.0  0.0  ?  ?  ?  ?  ?  .    988  HOH B   H1     1
+ATOM   3026 H   H2   . HOH  B ?   988 .   -11.1156    21.4790    17.0808  0.0  0.0  ?  ?  ?  ?  ?  .    988  HOH B   H2     1
+ATOM   3027 O   O    . HOH  B ?   989 .    -3.6438    19.9589    23.9932  0.0  0.0  ?  ?  ?  ?  ?  .    989  HOH B    O     1
+ATOM   3028 H   H1   . HOH  B ?   989 .    -3.5465    20.6671    24.6297  0.0  0.0  ?  ?  ?  ?  ?  .    989  HOH B   H1     1
+ATOM   3029 H   H2   . HOH  B ?   989 .    -4.2439    19.3413    24.4112  0.0  0.0  ?  ?  ?  ?  ?  .    989  HOH B   H2     1
+ATOM   3030 O   O    . HOH  B ?   990 .   -11.9714    23.9380    15.8113  0.0  0.0  ?  ?  ?  ?  ?  .    990  HOH B    O     1
+ATOM   3031 H   H1   . HOH  B ?   990 .   -12.0974    24.3124    14.9394  0.0  0.0  ?  ?  ?  ?  ?  .    990  HOH B   H1     1
+ATOM   3032 H   H2   . HOH  B ?   990 .   -11.7698    23.0163    15.6498  0.0  0.0  ?  ?  ?  ?  ?  .    990  HOH B   H2     1
+ATOM   3033 O   O    . HOH  B ?   991 .   -11.1757    21.4912    12.1950  0.0  0.0  ?  ?  ?  ?  ?  .    991  HOH B    O     1
+ATOM   3034 H   H1   . HOH  B ?   991 .   -10.3647    21.2977    12.6651  0.0  0.0  ?  ?  ?  ?  ?  .    991  HOH B   H1     1
+ATOM   3035 H   H2   . HOH  B ?   991 .   -11.0129    21.1895    11.3013  0.0  0.0  ?  ?  ?  ?  ?  .    991  HOH B   H2     1
+ATOM   3036 O   O    . HOH  B ?   992 .     7.7227    20.9862    20.5243  0.0  0.0  ?  ?  ?  ?  ?  .    992  HOH B    O     1
+ATOM   3037 H   H1   . HOH  B ?   992 .     7.8222    20.8196    21.4617  0.0  0.0  ?  ?  ?  ?  ?  .    992  HOH B   H1     1
+ATOM   3038 H   H2   . HOH  B ?   992 .     8.6140    20.9463    20.1776  0.0  0.0  ?  ?  ?  ?  ?  .    992  HOH B   H2     1
+ATOM   3039 O   O    . HOH  B ?   993 .   -17.8869    20.6922    17.3523  0.0  0.0  ?  ?  ?  ?  ?  .    993  HOH B    O     1
+ATOM   3040 H   H1   . HOH  B ?   993 .   -17.5962    21.5719    17.1118  0.0  0.0  ?  ?  ?  ?  ?  .    993  HOH B   H1     1
+ATOM   3041 H   H2   . HOH  B ?   993 .   -18.6870    20.5566    16.8448  0.0  0.0  ?  ?  ?  ?  ?  .    993  HOH B   H2     1
+ATOM   3042 O   O    . HOH  B ?   994 .   -11.2800    19.5338    19.9987  0.0  0.0  ?  ?  ?  ?  ?  .    994  HOH B    O     1
+ATOM   3043 H   H1   . HOH  B ?   994 .   -11.7893    20.3414    19.9305  0.0  0.0  ?  ?  ?  ?  ?  .    994  HOH B   H1     1
+ATOM   3044 H   H2   . HOH  B ?   994 .   -10.6698    19.6949    20.7184  0.0  0.0  ?  ?  ?  ?  ?  .    994  HOH B   H2     1
+ATOM   3045 O   O    . HOH  B ?   995 .    -7.9656    18.1990    12.2838  0.0  0.0  ?  ?  ?  ?  ?  .    995  HOH B    O     1
+ATOM   3046 H   H1   . HOH  B ?   995 .    -7.2876    17.6487    12.6759  0.0  0.0  ?  ?  ?  ?  ?  .    995  HOH B   H1     1
+ATOM   3047 H   H2   . HOH  B ?   995 .    -7.5779    18.5118    11.4665  0.0  0.0  ?  ?  ?  ?  ?  .    995  HOH B   H2     1
+ATOM   3048 O   O    . HOH  B ?   996 .   -15.5900    19.2278    16.9392  0.0  0.0  ?  ?  ?  ?  ?  .    996  HOH B    O     1
+ATOM   3049 H   H1   . HOH  B ?   996 .   -14.9324    19.7451    17.4042  0.0  0.0  ?  ?  ?  ?  ?  .    996  HOH B   H1     1
+ATOM   3050 H   H2   . HOH  B ?   996 .   -16.4086    19.7063    17.0706  0.0  0.0  ?  ?  ?  ?  ?  .    996  HOH B   H2     1
+ATOM   3051 O   O    . HOH  B ?   997 .   -18.1876    20.3014    22.9225  0.0  0.0  ?  ?  ?  ?  ?  .    997  HOH B    O     1
+ATOM   3052 H   H1   . HOH  B ?   997 .   -18.2737    20.6110    22.0208  0.0  0.0  ?  ?  ?  ?  ?  .    997  HOH B   H1     1
+ATOM   3053 H   H2   . HOH  B ?   997 .   -18.7227    20.9065    23.4361  0.0  0.0  ?  ?  ?  ?  ?  .    997  HOH B   H2     1
+ATOM   3054 O   O    . HOH  B ?   998 .    -0.3369    19.1928    21.4713  0.0  0.0  ?  ?  ?  ?  ?  .    998  HOH B    O     1
+ATOM   3055 H   H1   . HOH  B ?   998 .     0.5729    19.1573    21.1760  0.0  0.0  ?  ?  ?  ?  ?  .    998  HOH B   H1     1
+ATOM   3056 H   H2   . HOH  B ?   998 .    -0.5886    20.1100    21.3636  0.0  0.0  ?  ?  ?  ?  ?  .    998  HOH B   H2     1
+ATOM   3057 O   O    . HOH  B ?   999 .   -13.8276    20.8336    18.2973  0.0  0.0  ?  ?  ?  ?  ?  .    999  HOH B    O     1
+ATOM   3058 H   H1   . HOH  B ?   999 .   -13.0672    21.4096    18.2170  0.0  0.0  ?  ?  ?  ?  ?  .    999  HOH B   H1     1
+ATOM   3059 H   H2   . HOH  B ?   999 .   -14.3484    21.2206    19.0011  0.0  0.0  ?  ?  ?  ?  ?  .    999  HOH B   H2     1
+ATOM   3060 O   O    . HOH  B ?  1000 .   -13.3589    23.1169    12.2660  0.0  0.0  ?  ?  ?  ?  ?  .   1000  HOH B    O     1
+ATOM   3061 H   H1   . HOH  B ?  1000 .   -12.9938    23.8557    12.7529  0.0  0.0  ?  ?  ?  ?  ?  .   1000  HOH B   H1     1
+ATOM   3062 H   H2   . HOH  B ?  1000 .   -12.6333    22.4972    12.1905  0.0  0.0  ?  ?  ?  ?  ?  .   1000  HOH B   H2     1
+ATOM   3063 O   O    . HOH  B ?  1001 .    -3.8061    21.7777    26.1730  0.0  0.0  ?  ?  ?  ?  ?  .   1001  HOH B    O     1
+ATOM   3064 H   H1   . HOH  B ?  1001 .    -3.1379    21.8163    26.8572  0.0  0.0  ?  ?  ?  ?  ?  .   1001  HOH B   H1     1
+ATOM   3065 H   H2   . HOH  B ?  1001 .    -4.5701    21.3955    26.6048  0.0  0.0  ?  ?  ?  ?  ?  .   1001  HOH B   H2     1
+ATOM   3066 O   O    . HOH  B ?  1002 .    -3.1045    23.4191    10.6216  0.0  0.0  ?  ?  ?  ?  ?  .   1002  HOH B    O     1
+ATOM   3067 H   H1   . HOH  B ?  1002 .    -2.6986    22.5943    10.8883  0.0  0.0  ?  ?  ?  ?  ?  .   1002  HOH B   H1     1
+ATOM   3068 H   H2   . HOH  B ?  1002 .    -3.1593    23.3623     9.6677  0.0  0.0  ?  ?  ?  ?  ?  .   1002  HOH B   H2     1
+ATOM   3069 O   O    . HOH  B ?  1003 .    -8.3195    20.9959    32.5744  0.0  0.0  ?  ?  ?  ?  ?  .   1003  HOH B    O     1
+ATOM   3070 H   H1   . HOH  B ?  1003 .    -8.3358    21.2911    33.4848  0.0  0.0  ?  ?  ?  ?  ?  .   1003  HOH B   H1     1
+ATOM   3071 H   H2   . HOH  B ?  1003 .    -8.9774    21.5351    32.1354  0.0  0.0  ?  ?  ?  ?  ?  .   1003  HOH B   H2     1
+ATOM   3072 O   O    . HOH  B ?  1004 .    -1.2789    21.7903    21.2788  0.0  0.0  ?  ?  ?  ?  ?  .   1004  HOH B    O     1
+ATOM   3073 H   H1   . HOH  B ?  1004 .    -0.9724    22.5824    20.8373  0.0  0.0  ?  ?  ?  ?  ?  .   1004  HOH B   H1     1
+ATOM   3074 H   H2   . HOH  B ?  1004 .    -2.2035    21.7249    21.0400  0.0  0.0  ?  ?  ?  ?  ?  .   1004  HOH B   H2     1
+ATOM   3075 O   O    . HOH  B ?  1005 .   -10.6990    20.2859     9.7750  0.0  0.0  ?  ?  ?  ?  ?  .   1005  HOH B    O     1
+ATOM   3076 H   H1   . HOH  B ?  1005 .   -11.2238    20.5165     9.0084  0.0  0.0  ?  ?  ?  ?  ?  .   1005  HOH B   H1     1
+ATOM   3077 H   H2   . HOH  B ?  1005 .    -9.8564    20.7153     9.6270  0.0  0.0  ?  ?  ?  ?  ?  .   1005  HOH B   H2     1
+ATOM   3078 O   O    . HOH  B ?  1006 .    -9.1864    19.5728    28.7956  0.0  0.0  ?  ?  ?  ?  ?  .   1006  HOH B    O     1
+ATOM   3079 H   H1   . HOH  B ?  1006 .    -8.5216    19.9876    29.3454  0.0  0.0  ?  ?  ?  ?  ?  .   1006  HOH B   H1     1
+ATOM   3080 H   H2   . HOH  B ?  1006 .    -8.8361    19.6357    27.9070  0.0  0.0  ?  ?  ?  ?  ?  .   1006  HOH B   H2     1
+ATOM   3081 O   O    . HOH  B ?  1007 .   -16.0027    20.4227    29.7839  0.0  0.0  ?  ?  ?  ?  ?  .   1007  HOH B    O     1
+ATOM   3082 H   H1   . HOH  B ?  1007 .   -15.4013    21.0888    30.1167  0.0  0.0  ?  ?  ?  ?  ?  .   1007  HOH B   H1     1
+ATOM   3083 H   H2   . HOH  B ?  1007 .   -16.8017    20.9052    29.5716  0.0  0.0  ?  ?  ?  ?  ?  .   1007  HOH B   H2     1
+ATOM   3084 O   O    . HOH  B ?  1008 .   -18.9927    19.1616    35.7281  0.0  0.0  ?  ?  ?  ?  ?  .   1008  HOH B    O     1
+ATOM   3085 H   H1   . HOH  B ?  1008 .   -19.1390    20.0430    36.0716  0.0  0.0  ?  ?  ?  ?  ?  .   1008  HOH B   H1     1
+ATOM   3086 H   H2   . HOH  B ?  1008 .   -18.9289    19.2809    34.7805  0.0  0.0  ?  ?  ?  ?  ?  .   1008  HOH B   H2     1
+ATOM   3087 O   O    . HOH  B ?  1009 .   -10.1338    22.5950    31.3150  0.0  0.0  ?  ?  ?  ?  ?  .   1009  HOH B    O     1
+ATOM   3088 H   H1   . HOH  B ?  1009 .   -10.6991    22.1916    30.6562  0.0  0.0  ?  ?  ?  ?  ?  .   1009  HOH B   H1     1
+ATOM   3089 H   H2   . HOH  B ?  1009 .    -9.7054    23.3165    30.8544  0.0  0.0  ?  ?  ?  ?  ?  .   1009  HOH B   H2     1
+ATOM   3090 O   O    . HOH  B ?  1010 .   -13.5794    21.4446    36.3458  0.0  0.0  ?  ?  ?  ?  ?  .   1010  HOH B    O     1
+ATOM   3091 H   H1   . HOH  B ?  1010 .   -14.1852    21.5977    37.0709  0.0  0.0  ?  ?  ?  ?  ?  .   1010  HOH B   H1     1
+ATOM   3092 H   H2   . HOH  B ?  1010 .   -14.1165    21.0373    35.6662  0.0  0.0  ?  ?  ?  ?  ?  .   1010  HOH B   H2     1
+ATOM   3093 O   O    . HOH  B ?  1011 .     8.1481    18.8028    34.5940  0.0  0.0  ?  ?  ?  ?  ?  .   1011  HOH B    O     1
+ATOM   3094 H   H1   . HOH  B ?  1011 .     8.6111    19.4519    35.1237  0.0  0.0  ?  ?  ?  ?  ?  .   1011  HOH B   H1     1
+ATOM   3095 H   H2   . HOH  B ?  1011 .     8.7741    18.5586    33.9124  0.0  0.0  ?  ?  ?  ?  ?  .   1011  HOH B   H2     1
+ATOM   3096 O   O    . HOH  B ?  1012 .    -2.3596    21.2312    28.5657  0.0  0.0  ?  ?  ?  ?  ?  .   1012  HOH B    O     1
+ATOM   3097 H   H1   . HOH  B ?  1012 .    -2.6312    20.3138    28.5965  0.0  0.0  ?  ?  ?  ?  ?  .   1012  HOH B   H1     1
+ATOM   3098 H   H2   . HOH  B ?  1012 .    -1.4143    21.1968    28.4187  0.0  0.0  ?  ?  ?  ?  ?  .   1012  HOH B   H2     1
+ATOM   3099 O   O    . HOH  B ?  1013 .    -6.7168    20.5074    30.3517  0.0  0.0  ?  ?  ?  ?  ?  .   1013  HOH B    O     1
+ATOM   3100 H   H1   . HOH  B ?  1013 .    -5.9532    21.0760    30.4506  0.0  0.0  ?  ?  ?  ?  ?  .   1013  HOH B   H1     1
+ATOM   3101 H   H2   . HOH  B ?  1013 .    -7.2354    20.6625    31.1411  0.0  0.0  ?  ?  ?  ?  ?  .   1013  HOH B   H2     1
+ATOM   3102 O   O    . HOH  B ?  1014 .   -12.3212    21.7519    22.0305  0.0  0.0  ?  ?  ?  ?  ?  .   1014  HOH B    O     1
+ATOM   3103 H   H1   . HOH  B ?  1014 .   -11.8609    22.5692    21.8397  0.0  0.0  ?  ?  ?  ?  ?  .   1014  HOH B   H1     1
+ATOM   3104 H   H2   . HOH  B ?  1014 .   -12.8564    21.9515    22.7986  0.0  0.0  ?  ?  ?  ?  ?  .   1014  HOH B   H2     1
+ATOM   3105 O   O    . HOH  B ?  1015 .    -4.3407    18.9236    19.3733  0.0  0.0  ?  ?  ?  ?  ?  .   1015  HOH B    O     1
+ATOM   3106 H   H1   . HOH  B ?  1015 .    -3.7635    18.3285    19.8518  0.0  0.0  ?  ?  ?  ?  ?  .   1015  HOH B   H1     1
+ATOM   3107 H   H2   . HOH  B ?  1015 .    -4.3600    19.7189    19.9057  0.0  0.0  ?  ?  ?  ?  ?  .   1015  HOH B   H2     1
+ATOM   3108 O   O    . HOH  B ?  1016 .   -16.0539    22.4769    33.0853  0.0  0.0  ?  ?  ?  ?  ?  .   1016  HOH B    O     1
+ATOM   3109 H   H1   . HOH  B ?  1016 .   -16.9528    22.2783    32.8230  0.0  0.0  ?  ?  ?  ?  ?  .   1016  HOH B   H1     1
+ATOM   3110 H   H2   . HOH  B ?  1016 .   -15.7669    21.7002    33.5655  0.0  0.0  ?  ?  ?  ?  ?  .   1016  HOH B   H2     1
+ATOM   3111 O   O    . HOH  B ?  1017 .     0.7133    18.6154    30.7477  0.0  0.0  ?  ?  ?  ?  ?  .   1017  HOH B    O     1
+ATOM   3112 H   H1   . HOH  B ?  1017 .     0.3149    19.2412    30.1428  0.0  0.0  ?  ?  ?  ?  ?  .   1017  HOH B   H1     1
+ATOM   3113 H   H2   . HOH  B ?  1017 .     0.3033    18.8034    31.5919  0.0  0.0  ?  ?  ?  ?  ?  .   1017  HOH B   H2     1
+ATOM   3114 O   O    . HOH  B ?  1018 .     8.6824    19.3525    25.5598  0.0  0.0  ?  ?  ?  ?  ?  .   1018  HOH B    O     1
+ATOM   3115 H   H1   . HOH  B ?  1018 .     8.4337    18.4619    25.8074  0.0  0.0  ?  ?  ?  ?  ?  .   1018  HOH B   H1     1
+ATOM   3116 H   H2   . HOH  B ?  1018 .     8.1872    19.9144    26.1558  0.0  0.0  ?  ?  ?  ?  ?  .   1018  HOH B   H2     1
+ATOM   3117 O   O    . HOH  B ?  1019 .    -2.9977    22.7818     7.9326  0.0  0.0  ?  ?  ?  ?  ?  .   1019  HOH B    O     1
+ATOM   3118 H   H1   . HOH  B ?  1019 .    -3.0044    21.8442     8.1253  0.0  0.0  ?  ?  ?  ?  ?  .   1019  HOH B   H1     1
+ATOM   3119 H   H2   . HOH  B ?  1019 .    -3.3447    22.8464     7.0428  0.0  0.0  ?  ?  ?  ?  ?  .   1019  HOH B   H2     1
+ATOM   3120 O   O    . HOH  B ?  1020 .   -18.5883    21.7641    32.2425  0.0  0.0  ?  ?  ?  ?  ?  .   1020  HOH B    O     1
+ATOM   3121 H   H1   . HOH  B ?  1020 .   -18.6529    20.8393    32.4809  0.0  0.0  ?  ?  ?  ?  ?  .   1020  HOH B   H1     1
+ATOM   3122 H   H2   . HOH  B ?  1020 .   -18.5163    21.7615    31.2881  0.0  0.0  ?  ?  ?  ?  ?  .   1020  HOH B   H2     1
+ATOM   3123 O   O    . HOH  B ?  1021 .    -3.4837    21.4149    32.8660  0.0  0.0  ?  ?  ?  ?  ?  .   1021  HOH B    O     1
+ATOM   3124 H   H1   . HOH  B ?  1021 .    -2.7595    22.0167    33.0381  0.0  0.0  ?  ?  ?  ?  ?  .   1021  HOH B   H1     1
+ATOM   3125 H   H2   . HOH  B ?  1021 .    -3.8152    21.6776    32.0074  0.0  0.0  ?  ?  ?  ?  ?  .   1021  HOH B   H2     1
+ATOM   3126 O   O    . HOH  B ?  1022 .   -17.3282    23.3827    19.6430  0.0  0.0  ?  ?  ?  ?  ?  .   1022  HOH B    O     1
+ATOM   3127 H   H1   . HOH  B ?  1022 .   -17.2403    23.3412    18.6907  0.0  0.0  ?  ?  ?  ?  ?  .   1022  HOH B   H1     1
+ATOM   3128 H   H2   . HOH  B ?  1022 .   -17.4923    24.3073    19.8288  0.0  0.0  ?  ?  ?  ?  ?  .   1022  HOH B   H2     1
+ATOM   3129 O   O    . HOH  B ?  1023 .    -8.3380    20.1868    16.2854  0.0  0.0  ?  ?  ?  ?  ?  .   1023  HOH B    O     1
+ATOM   3130 H   H1   . HOH  B ?  1023 .    -7.6836    19.6491    15.8395  0.0  0.0  ?  ?  ?  ?  ?  .   1023  HOH B   H1     1
+ATOM   3131 H   H2   . HOH  B ?  1023 .    -8.0239    20.2481    17.1876  0.0  0.0  ?  ?  ?  ?  ?  .   1023  HOH B   H2     1
+ATOM   3132 O   O    . HOH  B ?  1024 .     0.5735    20.6374     8.4863  0.0  0.0  ?  ?  ?  ?  ?  .   1024  HOH B    O     1
+ATOM   3133 H   H1   . HOH  B ?  1024 .     0.3668    19.7556     8.7959  0.0  0.0  ?  ?  ?  ?  ?  .   1024  HOH B   H1     1
+ATOM   3134 H   H2   . HOH  B ?  1024 .    -0.2792    21.0551     8.3647  0.0  0.0  ?  ?  ?  ?  ?  .   1024  HOH B   H2     1
+ATOM   3135 O   O    . HOH  B ?  1025 .     7.1698    20.8894    27.4940  0.0  0.0  ?  ?  ?  ?  ?  .   1025  HOH B    O     1
+ATOM   3136 H   H1   . HOH  B ?  1025 .     6.4074    20.7691    28.0601  0.0  0.0  ?  ?  ?  ?  ?  .   1025  HOH B   H1     1
+ATOM   3137 H   H2   . HOH  B ?  1025 .     7.9084    20.9621    28.0985  0.0  0.0  ?  ?  ?  ?  ?  .   1025  HOH B   H2     1
+ATOM   3138 O   O    . HOH  B ?  1026 .   -18.6730    19.1647    32.9989  0.0  0.0  ?  ?  ?  ?  ?  .   1026  HOH B    O     1
+ATOM   3139 H   H1   . HOH  B ?  1026 .   -17.9939    18.7801    32.4447  0.0  0.0  ?  ?  ?  ?  ?  .   1026  HOH B   H1     1
+ATOM   3140 H   H2   . HOH  B ?  1026 .   -19.4197    18.5726    32.9091  0.0  0.0  ?  ?  ?  ?  ?  .   1026  HOH B   H2     1
+ATOM   3141 O   O    . HOH  B ?  1027 .    -9.4981    20.3181    22.1664  0.0  0.0  ?  ?  ?  ?  ?  .   1027  HOH B    O     1
+ATOM   3142 H   H1   . HOH  B ?  1027 .    -9.8853    20.4089    23.0371  0.0  0.0  ?  ?  ?  ?  ?  .   1027  HOH B   H1     1
+ATOM   3143 H   H2   . HOH  B ?  1027 .    -9.0817    21.1637    21.9996  0.0  0.0  ?  ?  ?  ?  ?  .   1027  HOH B   H2     1
+ATOM   3144 O   O    . HOH  B ?  1028 .    -7.2083    18.9396     9.7390  0.0  0.0  ?  ?  ?  ?  ?  .   1028  HOH B    O     1
+ATOM   3145 H   H1   . HOH  B ?  1028 .    -7.9067    18.4418     9.3140  0.0  0.0  ?  ?  ?  ?  ?  .   1028  HOH B   H1     1
+ATOM   3146 H   H2   . HOH  B ?  1028 .    -7.4398    19.8558     9.5869  0.0  0.0  ?  ?  ?  ?  ?  .   1028  HOH B   H2     1
+ATOM   3147 O   O    . HOH  B ?  1029 .   -16.6218    19.4611    11.2973  0.0  0.0  ?  ?  ?  ?  ?  .   1029  HOH B    O     1
+ATOM   3148 H   H1   . HOH  B ?  1029 .   -15.9665    19.3564    10.6074  0.0  0.0  ?  ?  ?  ?  ?  .   1029  HOH B   H1     1
+ATOM   3149 H   H2   . HOH  B ?  1029 .   -16.4287    20.3151    11.6841  0.0  0.0  ?  ?  ?  ?  ?  .   1029  HOH B   H2     1
+ATOM   3150 O   O    . HOH  B ?  1030 .    -6.8998    19.9190    18.7258  0.0  0.0  ?  ?  ?  ?  ?  .   1030  HOH B    O     1
+ATOM   3151 H   H1   . HOH  B ?  1030 .    -6.0387    19.5041    18.7766  0.0  0.0  ?  ?  ?  ?  ?  .   1030  HOH B   H1     1
+ATOM   3152 H   H2   . HOH  B ?  1030 .    -7.3952    19.5329    19.4481  0.0  0.0  ?  ?  ?  ?  ?  .   1030  HOH B   H2     1
+ATOM   3153 O   O    . HOH  B ?  1031 .   -13.1610    20.4647    26.2797  0.0  0.0  ?  ?  ?  ?  ?  .   1031  HOH B    O     1
+ATOM   3154 H   H1   . HOH  B ?  1031 .   -12.5996    19.7459    25.9891  0.0  0.0  ?  ?  ?  ?  ?  .   1031  HOH B   H1     1
+ATOM   3155 H   H2   . HOH  B ?  1031 .   -13.8021    20.0503    26.8571  0.0  0.0  ?  ?  ?  ?  ?  .   1031  HOH B   H2     1
+ATOM   3156 O   O    . HOH  B ?  1032 .     6.6688    18.7261    19.3627  0.0  0.0  ?  ?  ?  ?  ?  .   1032  HOH B    O     1
+ATOM   3157 H   H1   . HOH  B ?  1032 .     6.8969    18.0263    19.9747  0.0  0.0  ?  ?  ?  ?  ?  .   1032  HOH B   H1     1
+ATOM   3158 H   H2   . HOH  B ?  1032 .     6.9757    19.5267    19.7883  0.0  0.0  ?  ?  ?  ?  ?  .   1032  HOH B   H2     1
+ATOM   3159 O   O    . HOH  B ?  1033 .   -13.5277    23.6878     7.0698  0.0  0.0  ?  ?  ?  ?  ?  .   1033  HOH B    O     1
+ATOM   3160 H   H1   . HOH  B ?  1033 .   -13.0383    24.3168     7.5999  0.0  0.0  ?  ?  ?  ?  ?  .   1033  HOH B   H1     1
+ATOM   3161 H   H2   . HOH  B ?  1033 .   -13.8126    23.0193     7.6927  0.0  0.0  ?  ?  ?  ?  ?  .   1033  HOH B   H2     1
+ATOM   3162 O   O    . HOH  B ?  1034 .    -0.3067    18.9471    33.2452  0.0  0.0  ?  ?  ?  ?  ?  .   1034  HOH B    O     1
+ATOM   3163 H   H1   . HOH  B ?  1034 .    -0.9090    18.5597    33.8804  0.0  0.0  ?  ?  ?  ?  ?  .   1034  HOH B   H1     1
+ATOM   3164 H   H2   . HOH  B ?  1034 .    -0.0574    19.7865    33.6317  0.0  0.0  ?  ?  ?  ?  ?  .   1034  HOH B   H2     1
+ATOM   3165 O   O    . HOH  B ?  1035 .   -14.8098    20.2723    34.1797  0.0  0.0  ?  ?  ?  ?  ?  .   1035  HOH B    O     1
+ATOM   3166 H   H1   . HOH  B ?  1035 .   -14.1355    20.3046    33.5011  0.0  0.0  ?  ?  ?  ?  ?  .   1035  HOH B   H1     1
+ATOM   3167 H   H2   . HOH  B ?  1035 .   -15.1504    19.3787    34.1371  0.0  0.0  ?  ?  ?  ?  ?  .   1035  HOH B   H2     1
+ATOM   3168 O   O    . HOH  B ?  1036 .   -12.7684    20.4856    32.3253  0.0  0.0  ?  ?  ?  ?  ?  .   1036  HOH B    O     1
+ATOM   3169 H   H1   . HOH  B ?  1036 .   -12.5274    19.6458    31.9342  0.0  0.0  ?  ?  ?  ?  ?  .   1036  HOH B   H1     1
+ATOM   3170 H   H2   . HOH  B ?  1036 .   -12.0822    20.6555    32.9706  0.0  0.0  ?  ?  ?  ?  ?  .   1036  HOH B   H2     1
+ATOM   3171 O   O    . HOH  B ?  1037 .     5.2128    20.4185    29.5673  0.0  0.0  ?  ?  ?  ?  ?  .   1037  HOH B    O     1
+ATOM   3172 H   H1   . HOH  B ?  1037 .     5.8745    19.7357    29.6774  0.0  0.0  ?  ?  ?  ?  ?  .   1037  HOH B   H1     1
+ATOM   3173 H   H2   . HOH  B ?  1037 .     4.5536    20.2235    30.2334  0.0  0.0  ?  ?  ?  ?  ?  .   1037  HOH B   H2     1
+ATOM   3174 O   O    . HOH  B ?  1038 .   -11.3295    21.3145    29.2368  0.0  0.0  ?  ?  ?  ?  ?  .   1038  HOH B    O     1
+ATOM   3175 H   H1   . HOH  B ?  1038 .   -12.1331    20.7980    29.2964  0.0  0.0  ?  ?  ?  ?  ?  .   1038  HOH B   H1     1
+ATOM   3176 H   H2   . HOH  B ?  1038 .   -10.6399    20.6686    29.0837  0.0  0.0  ?  ?  ?  ?  ?  .   1038  HOH B   H2     1
+ATOM   3177 O   O    . HOH  B ?  1039 .    -8.8371    21.7141    35.2585  0.0  0.0  ?  ?  ?  ?  ?  .   1039  HOH B    O     1
+ATOM   3178 H   H1   . HOH  B ?  1039 .    -9.7168    21.3579    35.1340  0.0  0.0  ?  ?  ?  ?  ?  .   1039  HOH B   H1     1
+ATOM   3179 H   H2   . HOH  B ?  1039 .    -8.9710    22.5090    35.7746  0.0  0.0  ?  ?  ?  ?  ?  .   1039  HOH B   H2     1
+ATOM   3180 O   O    . HOH  B ?  1040 .    -5.5898    20.3175    27.7232  0.0  0.0  ?  ?  ?  ?  ?  .   1040  HOH B    O     1
+ATOM   3181 H   H1   . HOH  B ?  1040 .    -6.0476    20.5696    28.5251  0.0  0.0  ?  ?  ?  ?  ?  .   1040  HOH B   H1     1
+ATOM   3182 H   H2   . HOH  B ?  1040 .    -4.8454    19.7971    28.0253  0.0  0.0  ?  ?  ?  ?  ?  .   1040  HOH B   H2     1
+ATOM   3183 O   O    . HOH  B ?  1041 .    -4.4245    22.1408    35.3700  0.0  0.0  ?  ?  ?  ?  ?  .   1041  HOH B    O     1
+ATOM   3184 H   H1   . HOH  B ?  1041 .    -5.0912    21.5050    35.6297  0.0  0.0  ?  ?  ?  ?  ?  .   1041  HOH B   H1     1
+ATOM   3185 H   H2   . HOH  B ?  1041 .    -4.1262    21.8388    34.5120  0.0  0.0  ?  ?  ?  ?  ?  .   1041  HOH B   H2     1
+ATOM   3186 O   O    . HOH  B ?  1042 .    -7.9520    19.6958    26.3744  0.0  0.0  ?  ?  ?  ?  ?  .   1042  HOH B    O     1
+ATOM   3187 H   H1   . HOH  B ?  1042 .    -7.0535    19.9198    26.6169  0.0  0.0  ?  ?  ?  ?  ?  .   1042  HOH B   H1     1
+ATOM   3188 H   H2   . HOH  B ?  1042 .    -7.8626    18.9403    25.7935  0.0  0.0  ?  ?  ?  ?  ?  .   1042  HOH B   H2     1
+ATOM   3189 O   O    . HOH  B ?  1043 .   -11.3607    20.6410    34.7520  0.0  0.0  ?  ?  ?  ?  ?  .   1043  HOH B    O     1
+ATOM   3190 H   H1   . HOH  B ?  1043 .   -12.0511    20.9979    35.3108  0.0  0.0  ?  ?  ?  ?  ?  .   1043  HOH B   H1     1
+ATOM   3191 H   H2   . HOH  B ?  1043 .   -11.5062    19.6950    34.7653  0.0  0.0  ?  ?  ?  ?  ?  .   1043  HOH B   H2     1
+ATOM   3192 O   O    . HOH  B ?  1044 .     4.2957    21.7770    32.9823  0.0  0.0  ?  ?  ?  ?  ?  .   1044  HOH B    O     1
+ATOM   3193 H   H1   . HOH  B ?  1044 .     3.8967    21.2619    32.2811  0.0  0.0  ?  ?  ?  ?  ?  .   1044  HOH B   H1     1
+ATOM   3194 H   H2   . HOH  B ?  1044 .     4.8236    21.1467    33.4725  0.0  0.0  ?  ?  ?  ?  ?  .   1044  HOH B   H2     1
+ATOM   3195 O   O    . HOH  B ?  1045 .   -11.9366    20.7934     7.4596  0.0  0.0  ?  ?  ?  ?  ?  .   1045  HOH B    O     1
+ATOM   3196 H   H1   . HOH  B ?  1045 .   -12.8038    20.6661     7.0747  0.0  0.0  ?  ?  ?  ?  ?  .   1045  HOH B   H1     1
+ATOM   3197 H   H2   . HOH  B ?  1045 .   -11.3781    21.0312     6.7195  0.0  0.0  ?  ?  ?  ?  ?  .   1045  HOH B   H2     1
+ATOM   3198 O   O    . HOH  B ?  1046 .   -14.5689    18.8920    28.0211  0.0  0.0  ?  ?  ?  ?  ?  .   1046  HOH B    O     1
+ATOM   3199 H   H1   . HOH  B ?  1046 .   -15.1609    19.3647    28.6061  0.0  0.0  ?  ?  ?  ?  ?  .   1046  HOH B   H1     1
+ATOM   3200 H   H2   . HOH  B ?  1046 .   -13.9146    18.5053    28.6030  0.0  0.0  ?  ?  ?  ?  ?  .   1046  HOH B   H2     1
+ATOM   3201 O   O    . HOH  B ?  1047 .     6.7384    23.7865    16.9287  0.0  0.0  ?  ?  ?  ?  ?  .   1047  HOH B    O     1
+ATOM   3202 H   H1   . HOH  B ?  1047 .     7.1626    22.9882    16.6142  0.0  0.0  ?  ?  ?  ?  ?  .   1047  HOH B   H1     1
+ATOM   3203 H   H2   . HOH  B ?  1047 .     6.7801    23.7205    17.8827  0.0  0.0  ?  ?  ?  ?  ?  .   1047  HOH B   H2     1
+ATOM   3204 O   O    . HOH  B ?  1048 .     4.1959    20.1024    16.9463  0.0  0.0  ?  ?  ?  ?  ?  .   1048  HOH B    O     1
+ATOM   3205 H   H1   . HOH  B ?  1048 .     3.4756    20.5984    16.5574  0.0  0.0  ?  ?  ?  ?  ?  .   1048  HOH B   H1     1
+ATOM   3206 H   H2   . HOH  B ?  1048 .     4.4598    19.4865    16.2627  0.0  0.0  ?  ?  ?  ?  ?  .   1048  HOH B   H2     1
+ATOM   3207 O   O    . HOH  B ?  1049 .     6.6907    21.7416    10.5893  0.0  0.0  ?  ?  ?  ?  ?  .   1049  HOH B    O     1
+ATOM   3208 H   H1   . HOH  B ?  1049 .     7.1948    20.9332    10.4971  0.0  0.0  ?  ?  ?  ?  ?  .   1049  HOH B   H1     1
+ATOM   3209 H   H2   . HOH  B ?  1049 .     6.0263    21.6898     9.9022  0.0  0.0  ?  ?  ?  ?  ?  .   1049  HOH B   H2     1
+ATOM   3210 O   O    . HOH  B ?  1050 .   -14.1746    21.8273    24.1341  0.0  0.0  ?  ?  ?  ?  ?  .   1050  HOH B    O     1
+ATOM   3211 H   H1   . HOH  B ?  1050 .   -13.7633    21.5140    24.9396  0.0  0.0  ?  ?  ?  ?  ?  .   1050  HOH B   H1     1
+ATOM   3212 H   H2   . HOH  B ?  1050 .   -14.9080    21.2290    23.9907  0.0  0.0  ?  ?  ?  ?  ?  .   1050  HOH B   H2     1
+ATOM   3213 O   O    . HOH  B ?  1051 .     8.1540    19.5019    10.7222  0.0  0.0  ?  ?  ?  ?  ?  .   1051  HOH B    O     1
+ATOM   3214 H   H1   . HOH  B ?  1051 .     8.6558    19.0998    10.0133  0.0  0.0  ?  ?  ?  ?  ?  .   1051  HOH B   H1     1
+ATOM   3215 H   H2   . HOH  B ?  1051 .     8.5174    19.1191    11.5207  0.0  0.0  ?  ?  ?  ?  ?  .   1051  HOH B   H2     1
+ATOM   3216 O   O    . HOH  B ?  1052 .   -19.6113    21.8551    10.0491  0.0  0.0  ?  ?  ?  ?  ?  .   1052  HOH B    O     1
+ATOM   3217 H   H1   . HOH  B ?  1052 .   -20.0172    22.0185     9.1978  0.0  0.0  ?  ?  ?  ?  ?  .   1052  HOH B   H1     1
+ATOM   3218 H   H2   . HOH  B ?  1052 .   -19.6653    20.9062    10.1626  0.0  0.0  ?  ?  ?  ?  ?  .   1052  HOH B   H2     1
+ATOM   3219 O   O    . HOH  B ?  1053 .     6.2523    21.8119    25.0767  0.0  0.0  ?  ?  ?  ?  ?  .   1053  HOH B    O     1
+ATOM   3220 H   H1   . HOH  B ?  1053 .     5.4275    21.3401    24.9611  0.0  0.0  ?  ?  ?  ?  ?  .   1053  HOH B   H1     1
+ATOM   3221 H   H2   . HOH  B ?  1053 .     6.5524    21.5603    25.9502  0.0  0.0  ?  ?  ?  ?  ?  .   1053  HOH B   H2     1
+ATOM   3222 O   O    . HOH  B ?  1054 .     0.6358    19.6279    15.7206  0.0  0.0  ?  ?  ?  ?  ?  .   1054  HOH B    O     1
+ATOM   3223 H   H1   . HOH  B ?  1054 .     0.7961    19.7509    16.6562  0.0  0.0  ?  ?  ?  ?  ?  .   1054  HOH B   H1     1
+ATOM   3224 H   H2   . HOH  B ?  1054 .     0.0929    18.8410    15.6716  0.0  0.0  ?  ?  ?  ?  ?  .   1054  HOH B   H2     1
+ATOM   3225 O   O    . HOH  B ?  1055 .     3.6365    22.6120    37.3142  0.0  0.0  ?  ?  ?  ?  ?  .   1055  HOH B    O     1
+ATOM   3226 H   H1   . HOH  B ?  1055 .     3.7804    23.3872    36.7714  0.0  0.0  ?  ?  ?  ?  ?  .   1055  HOH B   H1     1
+ATOM   3227 H   H2   . HOH  B ?  1055 .     2.7922    22.7685    37.7372  0.0  0.0  ?  ?  ?  ?  ?  .   1055  HOH B   H2     1
+ATOM   3228 O   O    . HOH  B ?  1056 .     7.0078    18.3776    29.7161  0.0  0.0  ?  ?  ?  ?  ?  .   1056  HOH B    O     1
+ATOM   3229 H   H1   . HOH  B ?  1056 .     6.5459    17.7840    29.1240  0.0  0.0  ?  ?  ?  ?  ?  .   1056  HOH B   H1     1
+ATOM   3230 H   H2   . HOH  B ?  1056 .     7.4553    17.7998    30.3343  0.0  0.0  ?  ?  ?  ?  ?  .   1056  HOH B   H2     1
+ATOM   3231 O   O    . HOH  B ?  1057 .     4.2476    18.9570    26.8702  0.0  0.0  ?  ?  ?  ?  ?  .   1057  HOH B    O     1
+ATOM   3232 H   H1   . HOH  B ?  1057 .     4.3364    19.2551    25.9649  0.0  0.0  ?  ?  ?  ?  ?  .   1057  HOH B   H1     1
+ATOM   3233 H   H2   . HOH  B ?  1057 .     3.7715    19.6618    27.3093  0.0  0.0  ?  ?  ?  ?  ?  .   1057  HOH B   H2     1
+ATOM   3234 O   O    . HOH  B ?  1058 .   -14.3133    19.8677    21.6355  0.0  0.0  ?  ?  ?  ?  ?  .   1058  HOH B    O     1
+ATOM   3235 H   H1   . HOH  B ?  1058 .   -13.4866    20.2869    21.8743  0.0  0.0  ?  ?  ?  ?  ?  .   1058  HOH B   H1     1
+ATOM   3236 H   H2   . HOH  B ?  1058 .   -14.7862    20.5354    21.1387  0.0  0.0  ?  ?  ?  ?  ?  .   1058  HOH B   H2     1
+ATOM   3237 O   O    . HOH  B ?  1059 .    -7.8946    22.9204     6.9751  0.0  0.0  ?  ?  ?  ?  ?  .   1059  HOH B    O     1
+ATOM   3238 H   H1   . HOH  B ?  1059 .    -8.4288    23.6872     6.7682  0.0  0.0  ?  ?  ?  ?  ?  .   1059  HOH B   H1     1
+ATOM   3239 H   H2   . HOH  B ?  1059 .    -7.6732    22.5451     6.1228  0.0  0.0  ?  ?  ?  ?  ?  .   1059  HOH B   H2     1
+ATOM   3240 O   O    . HOH  B ?  1060 .     4.1612    20.0123    24.3351  0.0  0.0  ?  ?  ?  ?  ?  .   1060  HOH B    O     1
+ATOM   3241 H   H1   . HOH  B ?  1060 .     4.4311    20.2309    23.4431  0.0  0.0  ?  ?  ?  ?  ?  .   1060  HOH B   H1     1
+ATOM   3242 H   H2   . HOH  B ?  1060 .     3.4514    19.3799    24.2229  0.0  0.0  ?  ?  ?  ?  ?  .   1060  HOH B   H2     1
+ATOM   3243 O   O    . HOH  B ?  1061 .   -11.4925    22.5599    26.7328  0.0  0.0  ?  ?  ?  ?  ?  .   1061  HOH B    O     1
+ATOM   3244 H   H1   . HOH  B ?  1061 .   -11.2996    22.4082    27.6580  0.0  0.0  ?  ?  ?  ?  ?  .   1061  HOH B   H1     1
+ATOM   3245 H   H2   . HOH  B ?  1061 .   -12.1716    21.9194    26.5211  0.0  0.0  ?  ?  ?  ?  ?  .   1061  HOH B   H2     1
+ATOM   3246 O   O    . HOH  B ?  1062 .     1.2376    20.0956    18.3354  0.0  0.0  ?  ?  ?  ?  ?  .   1062  HOH B    O     1
+ATOM   3247 H   H1   . HOH  B ?  1062 .     1.5969    19.9260    19.2062  0.0  0.0  ?  ?  ?  ?  ?  .   1062  HOH B   H1     1
+ATOM   3248 H   H2   . HOH  B ?  1062 .     1.6071    20.9420    18.0839  0.0  0.0  ?  ?  ?  ?  ?  .   1062  HOH B   H2     1
+ATOM   3249 O   O    . HOH  B ?  1063 .     7.9585    21.6175    15.8336  0.0  0.0  ?  ?  ?  ?  ?  .   1063  HOH B    O     1
+ATOM   3250 H   H1   . HOH  B ?  1063 .     7.9355    20.7493    16.2358  0.0  0.0  ?  ?  ?  ?  ?  .   1063  HOH B   H1     1
+ATOM   3251 H   H2   . HOH  B ?  1063 .     7.6225    21.4806    14.9478  0.0  0.0  ?  ?  ?  ?  ?  .   1063  HOH B   H2     1
+ATOM   3252 O   O    . HOH  B ?  1064 .   -18.2336    22.0311    29.4792  0.0  0.0  ?  ?  ?  ?  ?  .   1064  HOH B    O     1
+ATOM   3253 H   H1   . HOH  B ?  1064 .   -18.7684    21.7793    28.7264  0.0  0.0  ?  ?  ?  ?  ?  .   1064  HOH B   H1     1
+ATOM   3254 H   H2   . HOH  B ?  1064 .   -18.1083    22.9749    29.3796  0.0  0.0  ?  ?  ?  ?  ?  .   1064  HOH B   H2     1
+ATOM   3255 O   O    . HOH  B ?  1065 .   -14.6502    22.1287     9.0280  0.0  0.0  ?  ?  ?  ?  ?  .   1065  HOH B    O     1
+ATOM   3256 H   H1   . HOH  B ?  1065 .   -14.5818    22.9177     9.5656  0.0  0.0  ?  ?  ?  ?  ?  .   1065  HOH B   H1     1
+ATOM   3257 H   H2   . HOH  B ?  1065 .   -15.5839    22.0524     8.8314  0.0  0.0  ?  ?  ?  ?  ?  .   1065  HOH B   H2     1
+ATOM   3258 O   O    . HOH  B ?  1066 .    -0.3278    22.0148    14.5880  0.0  0.0  ?  ?  ?  ?  ?  .   1066  HOH B    O     1
+ATOM   3259 H   H1   . HOH  B ?  1066 .    -0.0611    21.2156    15.0424  0.0  0.0  ?  ?  ?  ?  ?  .   1066  HOH B   H1     1
+ATOM   3260 H   H2   . HOH  B ?  1066 .    -1.2712    22.0732    14.7387  0.0  0.0  ?  ?  ?  ?  ?  .   1066  HOH B   H2     1
+ATOM   3261 O   O    . HOH  B ?  1067 .    -5.9560    22.5139    18.5797  0.0  0.0  ?  ?  ?  ?  ?  .   1067  HOH B    O     1
+ATOM   3262 H   H1   . HOH  B ?  1067 .    -5.2353    22.2550    18.0054  0.0  0.0  ?  ?  ?  ?  ?  .   1067  HOH B   H1     1
+ATOM   3263 H   H2   . HOH  B ?  1067 .    -6.4364    21.7022    18.7428  0.0  0.0  ?  ?  ?  ?  ?  .   1067  HOH B   H2     1
+ATOM   3264 O   O    . HOH  B ?  1068 .     4.4455    21.9460    13.6159  0.0  0.0  ?  ?  ?  ?  ?  .   1068  HOH B    O     1
+ATOM   3265 H   H1   . HOH  B ?  1068 .     3.8758    21.1847    13.7260  0.0  0.0  ?  ?  ?  ?  ?  .   1068  HOH B   H1     1
+ATOM   3266 H   H2   . HOH  B ?  1068 .     5.3257    21.5780    13.5390  0.0  0.0  ?  ?  ?  ?  ?  .   1068  HOH B   H2     1
+ATOM   3267 O   O    . HOH  B ?  1069 .     4.2390    23.5537    15.8538  0.0  0.0  ?  ?  ?  ?  ?  .   1069  HOH B    O     1
+ATOM   3268 H   H1   . HOH  B ?  1069 .     4.2794    23.1296    14.9966  0.0  0.0  ?  ?  ?  ?  ?  .   1069  HOH B   H1     1
+ATOM   3269 H   H2   . HOH  B ?  1069 .     5.1541    23.6482    16.1182  0.0  0.0  ?  ?  ?  ?  ?  .   1069  HOH B   H2     1
+ATOM   3270 O   O    . HOH  B ?  1070 .     2.4456    19.1301    20.8614  0.0  0.0  ?  ?  ?  ?  ?  .   1070  HOH B    O     1
+ATOM   3271 H   H1   . HOH  B ?  1070 .     2.8390    18.5187    20.2388  0.0  0.0  ?  ?  ?  ?  ?  .   1070  HOH B   H1     1
+ATOM   3272 H   H2   . HOH  B ?  1070 .     3.1860    19.6253    21.2119  0.0  0.0  ?  ?  ?  ?  ?  .   1070  HOH B   H2     1
+ATOM   3273 O   O    . HOH  B ?  1071 .     4.8397    20.3760    21.7146  0.0  0.0  ?  ?  ?  ?  ?  .   1071  HOH B    O     1
+ATOM   3274 H   H1   . HOH  B ?  1071 .     5.7780    20.2855    21.8809  0.0  0.0  ?  ?  ?  ?  ?  .   1071  HOH B   H1     1
+ATOM   3275 H   H2   . HOH  B ?  1071 .     4.7877    20.8609    20.8909  0.0  0.0  ?  ?  ?  ?  ?  .   1071  HOH B   H2     1
+ATOM   3276 O   O    . HOH  B ?  1072 .    -1.8844    21.0032    11.0438  0.0  0.0  ?  ?  ?  ?  ?  .   1072  HOH B    O     1
+ATOM   3277 H   H1   . HOH  B ?  1072 .    -2.1828    20.2985    11.6188  0.0  0.0  ?  ?  ?  ?  ?  .   1072  HOH B   H1     1
+ATOM   3278 H   H2   . HOH  B ?  1072 .    -1.0206    21.2393    11.3818  0.0  0.0  ?  ?  ?  ?  ?  .   1072  HOH B   H2     1
+ATOM   3279 O   O    . HOH  B ?  1073 .    -3.2902    21.8782    17.6542  0.0  0.0  ?  ?  ?  ?  ?  .   1073  HOH B    O     1
+ATOM   3280 H   H1   . HOH  B ?  1073 .    -3.1644    22.5331    18.3408  0.0  0.0  ?  ?  ?  ?  ?  .   1073  HOH B   H1     1
+ATOM   3281 H   H2   . HOH  B ?  1073 .    -2.6799    21.1756    17.8780  0.0  0.0  ?  ?  ?  ?  ?  .   1073  HOH B   H2     1
+ATOM   3282 O   O    . HOH  B ?  1074 .     2.1887    23.0419    34.1991  0.0  0.0  ?  ?  ?  ?  ?  .   1074  HOH B    O     1
+ATOM   3283 H   H1   . HOH  B ?  1074 .     2.9276    22.6367    33.7452  0.0  0.0  ?  ?  ?  ?  ?  .   1074  HOH B   H1     1
+ATOM   3284 H   H2   . HOH  B ?  1074 .     1.7742    23.5948    33.5368  0.0  0.0  ?  ?  ?  ?  ?  .   1074  HOH B   H2     1
+ATOM   3285 O   O    . HOH  B ?  1075 .     9.9135    23.5878    16.0707  0.0  0.0  ?  ?  ?  ?  ?  .   1075  HOH B    O     1
+ATOM   3286 H   H1   . HOH  B ?  1075 .     9.3336    22.8345    15.9589  0.0  0.0  ?  ?  ?  ?  ?  .   1075  HOH B   H1     1
+ATOM   3287 H   H2   . HOH  B ?  1075 .     9.3878    24.3384    15.7942  0.0  0.0  ?  ?  ?  ?  ?  .   1075  HOH B   H2     1
+ATOM   3288 O   O    . HOH  B ?  1076 .   -12.3073    19.8890    14.0938  0.0  0.0  ?  ?  ?  ?  ?  .   1076  HOH B    O     1
+ATOM   3289 H   H1   . HOH  B ?  1076 .   -11.9079    20.1872    14.9109  0.0  0.0  ?  ?  ?  ?  ?  .   1076  HOH B   H1     1
+ATOM   3290 H   H2   . HOH  B ?  1076 .   -12.0130    20.5213    13.4381  0.0  0.0  ?  ?  ?  ?  ?  .   1076  HOH B   H2     1
+ATOM   3291 O   O    . HOH  B ?  1077 .    -6.4904    20.4649    35.9247  0.0  0.0  ?  ?  ?  ?  ?  .   1077  HOH B    O     1
+ATOM   3292 H   H1   . HOH  B ?  1077 .    -7.3211    20.8885    35.7086  0.0  0.0  ?  ?  ?  ?  ?  .   1077  HOH B   H1     1
+ATOM   3293 H   H2   . HOH  B ?  1077 .    -6.5949    20.1808    36.8328  0.0  0.0  ?  ?  ?  ?  ?  .   1077  HOH B   H2     1
+ATOM   3294 O   O    . HOH  B ?  1078 .     3.4824    20.1346    36.1173  0.0  0.0  ?  ?  ?  ?  ?  .   1078  HOH B    O     1
+ATOM   3295 H   H1   . HOH  B ?  1078 .     4.2508    20.0630    35.5511  0.0  0.0  ?  ?  ?  ?  ?  .   1078  HOH B   H1     1
+ATOM   3296 H   H2   . HOH  B ?  1078 .     3.5569    21.0024    36.5144  0.0  0.0  ?  ?  ?  ?  ?  .   1078  HOH B   H2     1
+ATOM   3297 O   O    . HOH  B ?  1079 .     6.8751    21.3497     6.6223  0.0  0.0  ?  ?  ?  ?  ?  .   1079  HOH B    O     1
+ATOM   3298 H   H1   . HOH  B ?  1079 .     6.1524    21.3387     7.2498  0.0  0.0  ?  ?  ?  ?  ?  .   1079  HOH B   H1     1
+ATOM   3299 H   H2   . HOH  B ?  1079 .     6.4551    21.4984     5.7751  0.0  0.0  ?  ?  ?  ?  ?  .   1079  HOH B   H2     1
+ATOM   3300 O   O    . HOH  B ?  1080 .    -1.6023    23.1131    34.0863  0.0  0.0  ?  ?  ?  ?  ?  .   1080  HOH B    O     1
+ATOM   3301 H   H1   . HOH  B ?  1080 .    -0.9852    22.4018    34.2580  0.0  0.0  ?  ?  ?  ?  ?  .   1080  HOH B   H1     1
+ATOM   3302 H   H2   . HOH  B ?  1080 .    -1.8362    23.4425    34.9541  0.0  0.0  ?  ?  ?  ?  ?  .   1080  HOH B   H2     1
+ATOM   3303 O   O    . HOH  B ?  1081 .     7.6101    20.4332    23.1418  0.0  0.0  ?  ?  ?  ?  ?  .   1081  HOH B    O     1
+ATOM   3304 H   H1   . HOH  B ?  1081 .     8.1538    19.8889    23.7114  0.0  0.0  ?  ?  ?  ?  ?  .   1081  HOH B   H1     1
+ATOM   3305 H   H2   . HOH  B ?  1081 .     7.1503    21.0222    23.7401  0.0  0.0  ?  ?  ?  ?  ?  .   1081  HOH B   H2     1
+ATOM   3306 O   O    . HOH  B ?  1082 .     9.5877    20.7495    35.8706  0.0  0.0  ?  ?  ?  ?  ?  .   1082  HOH B    O     1
+ATOM   3307 H   H1   . HOH  B ?  1082 .     9.0871    21.2210    36.5363  0.0  0.0  ?  ?  ?  ?  ?  .   1082  HOH B   H1     1
+ATOM   3308 H   H2   . HOH  B ?  1082 .     9.6904    21.3790    35.1569  0.0  0.0  ?  ?  ?  ?  ?  .   1082  HOH B   H2     1
+ATOM   3309 O   O    . HOH  B ?  1083 .     3.7409    23.7224    11.6369  0.0  0.0  ?  ?  ?  ?  ?  .   1083  HOH B    O     1
+ATOM   3310 H   H1   . HOH  B ?  1083 .     3.2472    23.2520    10.9652  0.0  0.0  ?  ?  ?  ?  ?  .   1083  HOH B   H1     1
+ATOM   3311 H   H2   . HOH  B ?  1083 .     3.9726    23.0512    12.2787  0.0  0.0  ?  ?  ?  ?  ?  .   1083  HOH B   H2     1
+ATOM   3312 O   O    . HOH  B ?  1084 .     2.2124    22.3882    17.2304  0.0  0.0  ?  ?  ?  ?  ?  .   1084  HOH B    O     1
+ATOM   3313 H   H1   . HOH  B ?  1084 .     2.9268    22.7764    16.7251  0.0  0.0  ?  ?  ?  ?  ?  .   1084  HOH B   H1     1
+ATOM   3314 H   H2   . HOH  B ?  1084 .     1.6817    23.1348    17.5082  0.0  0.0  ?  ?  ?  ?  ?  .   1084  HOH B   H2     1
+ATOM   3315 O   O    . HOH  B ?  1085 .     3.1615    21.3484    27.9996  0.0  0.0  ?  ?  ?  ?  ?  .   1085  HOH B    O     1
+ATOM   3316 H   H1   . HOH  B ?  1085 .     3.3747    22.2429    27.7339  0.0  0.0  ?  ?  ?  ?  ?  .   1085  HOH B   H1     1
+ATOM   3317 H   H2   . HOH  B ?  1085 .     3.8581    21.1068    28.6100  0.0  0.0  ?  ?  ?  ?  ?  .   1085  HOH B   H2     1
+ATOM   3318 O   O    . HOH  B ?  1086 .    -4.0507    20.8970    21.3138  0.0  0.0  ?  ?  ?  ?  ?  .   1086  HOH B    O     1
+ATOM   3319 H   H1   . HOH  B ?  1086 .    -3.8513    20.4711    22.1475  0.0  0.0  ?  ?  ?  ?  ?  .   1086  HOH B   H1     1
+ATOM   3320 H   H2   . HOH  B ?  1086 .    -4.6799    21.5824    21.5388  0.0  0.0  ?  ?  ?  ?  ?  .   1086  HOH B   H2     1
+ATOM   3321 O   O    . HOH  B ?  1087 .   -14.3472    22.2771    30.9514  0.0  0.0  ?  ?  ?  ?  ?  .   1087  HOH B    O     1
+ATOM   3322 H   H1   . HOH  B ?  1087 .   -13.6744    21.7404    31.3703  0.0  0.0  ?  ?  ?  ?  ?  .   1087  HOH B   H1     1
+ATOM   3323 H   H2   . HOH  B ?  1087 .   -14.9149    22.5547    31.6704  0.0  0.0  ?  ?  ?  ?  ?  .   1087  HOH B   H2     1
+ATOM   3324 O   O    . HOH  B ?  1088 .   -19.8251    22.0686    24.3684  0.0  0.0  ?  ?  ?  ?  ?  .   1088  HOH B    O     1
+ATOM   3325 H   H1   . HOH  B ?  1088 .   -20.7732    21.9826    24.2683  0.0  0.0  ?  ?  ?  ?  ?  .   1088  HOH B   H1     1
+ATOM   3326 H   H2   . HOH  B ?  1088 .   -19.6369    22.9697    24.1062  0.0  0.0  ?  ?  ?  ?  ?  .   1088  HOH B   H2     1
+ATOM   3327 O   O    . HOH  B ?  1089 .   -15.8776    21.9045    12.1687  0.0  0.0  ?  ?  ?  ?  ?  .   1089  HOH B    O     1
+ATOM   3328 H   H1   . HOH  B ?  1089 .   -14.9840    22.2221    12.2986  0.0  0.0  ?  ?  ?  ?  ?  .   1089  HOH B   H1     1
+ATOM   3329 H   H2   . HOH  B ?  1089 .   -16.4123    22.6979    12.1395  0.0  0.0  ?  ?  ?  ?  ?  .   1089  HOH B   H2     1
+ATOM   3330 O   O    . HOH  B ?  1090 .    -1.3652    18.3399    23.8624  0.0  0.0  ?  ?  ?  ?  ?  .   1090  HOH B    O     1
+ATOM   3331 H   H1   . HOH  B ?  1090 .    -0.9303    18.6229    23.0580  0.0  0.0  ?  ?  ?  ?  ?  .   1090  HOH B   H1     1
+ATOM   3332 H   H2   . HOH  B ?  1090 .    -2.1310    18.9096    23.9343  0.0  0.0  ?  ?  ?  ?  ?  .   1090  HOH B   H2     1
+ATOM   3333 O   O    . HOH  B ?  1091 .    -3.9954    19.8354    14.6927  0.0  0.0  ?  ?  ?  ?  ?  .   1091  HOH B    O     1
+ATOM   3334 H   H1   . HOH  B ?  1091 .    -3.7092    19.5211    13.8350  0.0  0.0  ?  ?  ?  ?  ?  .   1091  HOH B   H1     1
+ATOM   3335 H   H2   . HOH  B ?  1091 .    -3.7134    20.7497    14.7195  0.0  0.0  ?  ?  ?  ?  ?  .   1091  HOH B   H2     1
+ATOM   3336 O   O    . HOH  B ?  1092 .    -3.0622    22.3819    15.0080  0.0  0.0  ?  ?  ?  ?  ?  .   1092  HOH B    O     1
+ATOM   3337 H   H1   . HOH  B ?  1092 .    -3.7009    23.0438    14.7432  0.0  0.0  ?  ?  ?  ?  ?  .   1092  HOH B   H1     1
+ATOM   3338 H   H2   . HOH  B ?  1092 .    -3.1731    22.3070    15.9558  0.0  0.0  ?  ?  ?  ?  ?  .   1092  HOH B   H2     1
+ATOM   3339 O   O    . HOH  B ?  1093 .     0.5491    18.5355    25.8413  0.0  0.0  ?  ?  ?  ?  ?  .   1093  HOH B    O     1
+ATOM   3340 H   H1   . HOH  B ?  1093 .     1.3064    18.4642    25.2601  0.0  0.0  ?  ?  ?  ?  ?  .   1093  HOH B   H1     1
+ATOM   3341 H   H2   . HOH  B ?  1093 .    -0.2065    18.5187    25.2540  0.0  0.0  ?  ?  ?  ?  ?  .   1093  HOH B   H2     1
+ATOM   3342 O   O    . HOH  B ?  1094 .     0.4654    22.0252    11.9949  0.0  0.0  ?  ?  ?  ?  ?  .   1094  HOH B    O     1
+ATOM   3343 H   H1   . HOH  B ?  1094 .     0.2650    22.0025    12.9306  0.0  0.0  ?  ?  ?  ?  ?  .   1094  HOH B   H1     1
+ATOM   3344 H   H2   . HOH  B ?  1094 .     0.5752    22.9549    11.7955  0.0  0.0  ?  ?  ?  ?  ?  .   1094  HOH B   H2     1
+ATOM   3345 O   O    . HOH  B ?  1095 .     4.5760    21.5989    19.2829  0.0  0.0  ?  ?  ?  ?  ?  .   1095  HOH B    O     1
+ATOM   3346 H   H1   . HOH  B ?  1095 .     4.4751    21.0959    18.4748  0.0  0.0  ?  ?  ?  ?  ?  .   1095  HOH B   H1     1
+ATOM   3347 H   H2   . HOH  B ?  1095 .     5.3014    22.1973    19.1040  0.0  0.0  ?  ?  ?  ?  ?  .   1095  HOH B   H2     1
+ATOM   3348 O   O    . HOH  B ?  1096 .     4.7828    21.3992     8.5983  0.0  0.0  ?  ?  ?  ?  ?  .   1096  HOH B    O     1
+ATOM   3349 H   H1   . HOH  B ?  1096 .     4.0409    21.9733     8.7885  0.0  0.0  ?  ?  ?  ?  ?  .   1096  HOH B   H1     1
+ATOM   3350 H   H2   . HOH  B ?  1096 .     4.4605    20.5187     8.7908  0.0  0.0  ?  ?  ?  ?  ?  .   1096  HOH B   H2     1
+ATOM   3351 O   O    . HOH  B ?  1097 .    -8.2261    22.7157    21.9731  0.0  0.0  ?  ?  ?  ?  ?  .   1097  HOH B    O     1
+ATOM   3352 H   H1   . HOH  B ?  1097 .    -8.5171    23.5787    22.2678  0.0  0.0  ?  ?  ?  ?  ?  .   1097  HOH B   H1     1
+ATOM   3353 H   H2   . HOH  B ?  1097 .    -7.2737    22.7391    22.0654  0.0  0.0  ?  ?  ?  ?  ?  .   1097  HOH B   H2     1
+ATOM   3354 O   O    . HOH  B ?  1098 .    -5.5027    23.0441    22.2976  0.0  0.0  ?  ?  ?  ?  ?  .   1098  HOH B    O     1
+ATOM   3355 H   H1   . HOH  B ?  1098 .    -5.0536    23.0654    23.1427  0.0  0.0  ?  ?  ?  ?  ?  .   1098  HOH B   H1     1
+ATOM   3356 H   H2   . HOH  B ?  1098 .    -5.2898    23.8843    21.8915  0.0  0.0  ?  ?  ?  ?  ?  .   1098  HOH B   H2     1
+ATOM   3357 O   O    . HOH  B ?  1099 .     7.0897    21.0955    13.2770  0.0  0.0  ?  ?  ?  ?  ?  .   1099  HOH B    O     1
+ATOM   3358 H   H1   . HOH  B ?  1099 .     6.9599    21.4002    12.3789  0.0  0.0  ?  ?  ?  ?  ?  .   1099  HOH B   H1     1
+ATOM   3359 H   H2   . HOH  B ?  1099 .     7.6846    20.3503    13.1939  0.0  0.0  ?  ?  ?  ?  ?  .   1099  HOH B   H2     1
+ATOM   3360 O   O    . HOH  B ?  1100 .   -20.5056    19.3677    13.1895  0.0  0.0  ?  ?  ?  ?  ?  .   1100  HOH B    O     1
+ATOM   3361 H   H1   . HOH  B ?  1100 .   -20.0586    19.4697    12.3492  0.0  0.0  ?  ?  ?  ?  ?  .   1100  HOH B   H1     1
+ATOM   3362 H   H2   . HOH  B ?  1100 .   -20.0470    18.6459    13.6193  0.0  0.0  ?  ?  ?  ?  ?  .   1100  HOH B   H2     1
+ATOM   3363 O   O    . HOH  B ?  1101 .    -2.8403    20.0599     8.7047  0.0  0.0  ?  ?  ?  ?  ?  .   1101  HOH B    O     1
+ATOM   3364 H   H1   . HOH  B ?  1101 .    -2.4469    20.3890     9.5129  0.0  0.0  ?  ?  ?  ?  ?  .   1101  HOH B   H1     1
+ATOM   3365 H   H2   . HOH  B ?  1101 .    -3.5054    19.4370     8.9978  0.0  0.0  ?  ?  ?  ?  ?  .   1101  HOH B   H2     1
+ATOM   3366 O   O    . HOH  B ?  1102 .     0.2443    21.2255    34.6805  0.0  0.0  ?  ?  ?  ?  ?  .   1102  HOH B    O     1
+ATOM   3367 H   H1   . HOH  B ?  1102 .     0.3828    20.7991    35.5262  0.0  0.0  ?  ?  ?  ?  ?  .   1102  HOH B   H1     1
+ATOM   3368 H   H2   . HOH  B ?  1102 .     0.9895    21.8187    34.5859  0.0  0.0  ?  ?  ?  ?  ?  .   1102  HOH B   H2     1
+ATOM   3369 O   O    . HOH  B ?  1103 .     9.0430    20.2904    29.5325  0.0  0.0  ?  ?  ?  ?  ?  .   1103  HOH B    O     1
+ATOM   3370 H   H1   . HOH  B ?  1103 .     9.7923    19.7762    29.2316  0.0  0.0  ?  ?  ?  ?  ?  .   1103  HOH B   H1     1
+ATOM   3371 H   H2   . HOH  B ?  1103 .     8.3556    19.6432    29.6901  0.0  0.0  ?  ?  ?  ?  ?  .   1103  HOH B   H2     1
+ATOM   3372 O   O    . HOH  B ?  1104 .     5.5110    19.6362    34.2390  0.0  0.0  ?  ?  ?  ?  ?  .   1104  HOH B    O     1
+ATOM   3373 H   H1   . HOH  B ?  1104 .     5.1690    18.9004    33.7311  0.0  0.0  ?  ?  ?  ?  ?  .   1104  HOH B   H1     1
+ATOM   3374 H   H2   . HOH  B ?  1104 .     6.4365    19.4288    34.3684  0.0  0.0  ?  ?  ?  ?  ?  .   1104  HOH B   H2     1
+ATOM   3375 O   O    . HOH  B ?  1105 .   -17.2978    22.1357     8.4507  0.0  0.0  ?  ?  ?  ?  ?  .   1105  HOH B    O     1
+ATOM   3376 H   H1   . HOH  B ?  1105 .   -17.5388    22.8976     7.9236  0.0  0.0  ?  ?  ?  ?  ?  .   1105  HOH B   H1     1
+ATOM   3377 H   H2   . HOH  B ?  1105 .   -17.9526    22.1098     9.1483  0.0  0.0  ?  ?  ?  ?  ?  .   1105  HOH B   H2     1
+ATOM   3378 O   O    . HOH  B ?  1106 .    -3.6772    18.7550    33.3441  0.0  0.0  ?  ?  ?  ?  ?  .   1106  HOH B    O     1
+ATOM   3379 H   H1   . HOH  B ?  1106 .    -3.0176    18.5367    34.0026  0.0  0.0  ?  ?  ?  ?  ?  .   1106  HOH B   H1     1
+ATOM   3380 H   H2   . HOH  B ?  1106 .    -3.5534    19.6901    33.1813  0.0  0.0  ?  ?  ?  ?  ?  .   1106  HOH B   H2     1
+ATOM   3381 O   O    . HOH  B ?  1107 .     3.2925    19.6698    31.3693  0.0  0.0  ?  ?  ?  ?  ?  .   1107  HOH B    O     1
+ATOM   3382 H   H1   . HOH  B ?  1107 .     2.4487    19.3524    31.0477  0.0  0.0  ?  ?  ?  ?  ?  .   1107  HOH B   H1     1
+ATOM   3383 H   H2   . HOH  B ?  1107 .     3.6354    18.9481    31.8963  0.0  0.0  ?  ?  ?  ?  ?  .   1107  HOH B   H2     1
+ATOM   3384 O   O    . HOH  B ?  1108 .     2.2942    18.9594     6.8994  0.0  0.0  ?  ?  ?  ?  ?  .   1108  HOH B    O     1
+ATOM   3385 H   H1   . HOH  B ?  1108 .     2.8066    18.7773     7.6871  0.0  0.0  ?  ?  ?  ?  ?  .   1108  HOH B   H1     1
+ATOM   3386 H   H2   . HOH  B ?  1108 .     1.6940    19.6581     7.1598  0.0  0.0  ?  ?  ?  ?  ?  .   1108  HOH B   H2     1
+ATOM   3387 O   O    . HOH  B ?  1109 .   -19.7383    21.6428    27.2270  0.0  0.0  ?  ?  ?  ?  ?  .   1109  HOH B    O     1
+ATOM   3388 H   H1   . HOH  B ?  1109 .   -19.5584    21.7525    26.2932  0.0  0.0  ?  ?  ?  ?  ?  .   1109  HOH B   H1     1
+ATOM   3389 H   H2   . HOH  B ?  1109 .   -20.6913    21.6992    27.2960  0.0  0.0  ?  ?  ?  ?  ?  .   1109  HOH B   H2     1
+ATOM   3390 O   O    . HOH  B ?  1110 .     1.2408    23.2699    38.5103  0.0  0.0  ?  ?  ?  ?  ?  .   1110  HOH B    O     1
+ATOM   3391 H   H1   . HOH  B ?  1110 .     0.4428    22.7425    38.5470  0.0  0.0  ?  ?  ?  ?  ?  .   1110  HOH B   H1     1
+ATOM   3392 H   H2   . HOH  B ?  1110 .     1.3445    23.6104    39.3988  0.0  0.0  ?  ?  ?  ?  ?  .   1110  HOH B   H2     1
+ATOM   3393 O   O    . HOH  B ?  1111 .   -14.2498    20.1244    40.7000  0.0  0.0  ?  ?  ?  ?  ?  .   1111  HOH B    O     1
+ATOM   3394 H   H1   . HOH  B ?  1111 .   -13.7705    19.3919    40.3126  0.0  0.0  ?  ?  ?  ?  ?  .   1111  HOH B   H1     1
+ATOM   3395 H   H2   . HOH  B ?  1111 .   -14.5481    20.6393    39.9502  0.0  0.0  ?  ?  ?  ?  ?  .   1111  HOH B   H2     1
+ATOM   3396 O   O    . HOH  B ?  1112 .    -7.7839    22.3515    38.9283  0.0  0.0  ?  ?  ?  ?  ?  .   1112  HOH B    O     1
+ATOM   3397 H   H1   . HOH  B ?  1112 .    -8.3255    22.7871    38.2701  0.0  0.0  ?  ?  ?  ?  ?  .   1112  HOH B   H1     1
+ATOM   3398 H   H2   . HOH  B ?  1112 .    -6.9328    22.7847    38.8635  0.0  0.0  ?  ?  ?  ?  ?  .   1112  HOH B   H2     1
+ATOM   3399 O   O    . HOH  B ?  1113 .    -3.8753    22.6151    40.1155  0.0  0.0  ?  ?  ?  ?  ?  .   1113  HOH B    O     1
+ATOM   3400 H   H1   . HOH  B ?  1113 .    -3.6176    21.7711    39.7446  0.0  0.0  ?  ?  ?  ?  ?  .   1113  HOH B   H1     1
+ATOM   3401 H   H2   . HOH  B ?  1113 .    -4.4361    23.0096    39.4476  0.0  0.0  ?  ?  ?  ?  ?  .   1113  HOH B   H2     1
+ATOM   3402 O   O    . HOH  B ?  1114 .   -10.1432    21.0357    40.0682  0.0  0.0  ?  ?  ?  ?  ?  .   1114  HOH B    O     1
+ATOM   3403 H   H1   . HOH  B ?  1114 .   -10.7237    20.9411    39.3130  0.0  0.0  ?  ?  ?  ?  ?  .   1114  HOH B   H1     1
+ATOM   3404 H   H2   . HOH  B ?  1114 .    -9.4398    21.6072    39.7601  0.0  0.0  ?  ?  ?  ?  ?  .   1114  HOH B   H2     1
+ATOM   3405 O   O    . HOH  B ?  1115 .    -2.3818    23.5311    36.7592  0.0  0.0  ?  ?  ?  ?  ?  .   1115  HOH B    O     1
+ATOM   3406 H   H1   . HOH  B ?  1115 .    -1.9044    22.8852    37.2798  0.0  0.0  ?  ?  ?  ?  ?  .   1115  HOH B   H1     1
+ATOM   3407 H   H2   . HOH  B ?  1115 .    -3.1661    23.0688    36.4636  0.0  0.0  ?  ?  ?  ?  ?  .   1115  HOH B   H2     1
+ATOM   3408 O   O    . HOH  B ?  1116 .    -0.9858    21.6281    38.1733  0.0  0.0  ?  ?  ?  ?  ?  .   1116  HOH B    O     1
+ATOM   3409 H   H1   . HOH  B ?  1116 .    -0.3922    20.9911    37.7755  0.0  0.0  ?  ?  ?  ?  ?  .   1116  HOH B   H1     1
+ATOM   3410 H   H2   . HOH  B ?  1116 .    -1.6534    21.0962    38.6064  0.0  0.0  ?  ?  ?  ?  ?  .   1116  HOH B   H2     1
+ATOM   3411 O   O    . HOH  B ?  1117 .    -6.9673    19.7130    38.5148  0.0  0.0  ?  ?  ?  ?  ?  .   1117  HOH B    O     1
+ATOM   3412 H   H1   . HOH  B ?  1117 .    -7.7780    19.2109    38.4314  0.0  0.0  ?  ?  ?  ?  ?  .   1117  HOH B   H1     1
+ATOM   3413 H   H2   . HOH  B ?  1117 .    -7.2490    20.5741    38.8238  0.0  0.0  ?  ?  ?  ?  ?  .   1117  HOH B   H2     1
+ATOM   3414 O   O    . HOH  B ?  1118 .   -16.7288    19.6880    41.9180  0.0  0.0  ?  ?  ?  ?  ?  .   1118  HOH B    O     1
+ATOM   3415 H   H1   . HOH  B ?  1118 .   -15.8250    19.8170    41.6306  0.0  0.0  ?  ?  ?  ?  ?  .   1118  HOH B   H1     1
+ATOM   3416 H   H2   . HOH  B ?  1118 .   -16.9762    20.5234    42.3143  0.0  0.0  ?  ?  ?  ?  ?  .   1118  HOH B   H2     1
+ATOM   3417 O   O    . HOH  B ?  1119 .   -12.6859    22.7338    39.3878  0.0  0.0  ?  ?  ?  ?  ?  .   1119  HOH B    O     1
+ATOM   3418 H   H1   . HOH  B ?  1119 .   -12.8999    23.0206    40.2757  0.0  0.0  ?  ?  ?  ?  ?  .   1119  HOH B   H1     1
+ATOM   3419 H   H2   . HOH  B ?  1119 .   -13.5124    22.4018    39.0372  0.0  0.0  ?  ?  ?  ?  ?  .   1119  HOH B   H2     1
+ATOM   3420 O   O    . HOH  B ?  1120 .   -11.6022    20.0917    37.8672  0.0  0.0  ?  ?  ?  ?  ?  .   1120  HOH B    O     1
+ATOM   3421 H   H1   . HOH  B ?  1120 .   -12.1196    19.3011    37.7140  0.0  0.0  ?  ?  ?  ?  ?  .   1120  HOH B   H1     1
+ATOM   3422 H   H2   . HOH  B ?  1120 .   -12.1282    20.7988    37.4936  0.0  0.0  ?  ?  ?  ?  ?  .   1120  HOH B   H2     1
+ATOM   3423 O   O    . HOH  B ?  1121 .     8.9220    19.4327    41.2749  0.0  0.0  ?  ?  ?  ?  ?  .   1121  HOH B    O     1
+ATOM   3424 H   H1   . HOH  B ?  1121 .     8.2096    20.0714    41.2498  0.0  0.0  ?  ?  ?  ?  ?  .   1121  HOH B   H1     1
+ATOM   3425 H   H2   . HOH  B ?  1121 .     8.7128    18.8122    40.5767  0.0  0.0  ?  ?  ?  ?  ?  .   1121  HOH B   H2     1
+ATOM   3426 O   O    . HOH  B ?  1122 .   -19.2737    21.6393    36.8555  0.0  0.0  ?  ?  ?  ?  ?  .   1122  HOH B    O     1
+ATOM   3427 H   H1   . HOH  B ?  1122 .   -18.9564    22.5206    36.6584  0.0  0.0  ?  ?  ?  ?  ?  .   1122  HOH B   H1     1
+ATOM   3428 H   H2   . HOH  B ?  1122 .   -20.1212    21.7783    37.2782  0.0  0.0  ?  ?  ?  ?  ?  .   1122  HOH B   H2     1
+ATOM   3429 O   O    . HOH  B ?  1123 .    -9.0618    23.9196    37.0631  0.0  0.0  ?  ?  ?  ?  ?  .   1123  HOH B    O     1
+ATOM   3430 H   H1   . HOH  B ?  1123 .    -9.8062    24.1551    37.6169  0.0  0.0  ?  ?  ?  ?  ?  .   1123  HOH B   H1     1
+ATOM   3431 H   H2   . HOH  B ?  1123 .    -8.6808    24.7585    36.8037  0.0  0.0  ?  ?  ?  ?  ?  .   1123  HOH B   H2     1
+ATOM   3432 O   O    . HOH  B ?  1124 .   -15.1617    21.8292    38.6454  0.0  0.0  ?  ?  ?  ?  ?  .   1124  HOH B    O     1
+ATOM   3433 H   H1   . HOH  B ?  1124 .   -15.5135    22.6221    39.0501  0.0  0.0  ?  ?  ?  ?  ?  .   1124  HOH B   H1     1
+ATOM   3434 H   H2   . HOH  B ?  1124 .   -15.9294    21.2799    38.4868  0.0  0.0  ?  ?  ?  ?  ?  .   1124  HOH B   H2     1
+ATOM   3435 O   O    . HOH  B ?  1125 .    -1.7231    18.6024    41.3545  0.0  0.0  ?  ?  ?  ?  ?  .   1125  HOH B    O     1
+ATOM   3436 H   H1   . HOH  B ?  1125 .    -2.1408    19.0884    42.0655  0.0  0.0  ?  ?  ?  ?  ?  .   1125  HOH B   H1     1
+ATOM   3437 H   H2   . HOH  B ?  1125 .    -0.9412    18.2197    41.7525  0.0  0.0  ?  ?  ?  ?  ?  .   1125  HOH B   H2     1
+ATOM   3438 O   O    . HOH  B ?  1126 .     8.0246    22.2954    37.5167  0.0  0.0  ?  ?  ?  ?  ?  .   1126  HOH B    O     1
+ATOM   3439 H   H1   . HOH  B ?  1126 .     7.2879    22.0063    38.0551  0.0  0.0  ?  ?  ?  ?  ?  .   1126  HOH B   H1     1
+ATOM   3440 H   H2   . HOH  B ?  1126 .     7.6220    22.8009    36.8106  0.0  0.0  ?  ?  ?  ?  ?  .   1126  HOH B   H2     1
+ATOM   3441 O   O    . HOH  B ?  1127 .     5.6710    21.4579    38.8250  0.0  0.0  ?  ?  ?  ?  ?  .   1127  HOH B    O     1
+ATOM   3442 H   H1   . HOH  B ?  1127 .     4.9776    21.8963    38.3319  0.0  0.0  ?  ?  ?  ?  ?  .   1127  HOH B   H1     1
+ATOM   3443 H   H2   . HOH  B ?  1127 .     5.2923    20.6146    39.0735  0.0  0.0  ?  ?  ?  ?  ?  .   1127  HOH B   H2     1
+ATOM   3444 O   O    . HOH  B ?  1128 .    -2.9334    20.0752    39.3559  0.0  0.0  ?  ?  ?  ?  ?  .   1128  HOH B    O     1
+ATOM   3445 H   H1   . HOH  B ?  1128 .    -2.4557    19.6345    40.0586  0.0  0.0  ?  ?  ?  ?  ?  .   1128  HOH B   H1     1
+ATOM   3446 H   H2   . HOH  B ?  1128 .    -3.6209    19.4569    39.1085  0.0  0.0  ?  ?  ?  ?  ?  .   1128  HOH B   H2     1
+ATOM   3447 O   O    . HOH  B ?  1129 .   -17.3447    20.3555    38.3123  0.0  0.0  ?  ?  ?  ?  ?  .   1129  HOH B    O     1
+ATOM   3448 H   H1   . HOH  B ?  1129 .   -18.0045    20.8478    37.8240  0.0  0.0  ?  ?  ?  ?  ?  .   1129  HOH B   H1     1
+ATOM   3449 H   H2   . HOH  B ?  1129 .   -17.7049    19.4711    38.3778  0.0  0.0  ?  ?  ?  ?  ?  .   1129  HOH B   H2     1
+ATOM   3450 O   O    . HOH  B ?  1130 .     0.7727    19.8904    36.9943  0.0  0.0  ?  ?  ?  ?  ?  .   1130  HOH B    O     1
+ATOM   3451 H   H1   . HOH  B ?  1130 .     0.4889    18.9865    37.1310  0.0  0.0  ?  ?  ?  ?  ?  .   1130  HOH B   H1     1
+ATOM   3452 H   H2   . HOH  B ?  1130 .     1.7200    19.8285    36.8718  0.0  0.0  ?  ?  ?  ?  ?  .   1130  HOH B   H2     1
+ATOM   3453 O   O    . HOH  B ?  1131 .    13.0952     2.0151    20.7344  0.0  0.0  ?  ?  ?  ?  ?  .   1131  HOH B    O     1
+ATOM   3454 H   H1   . HOH  B ?  1131 .    13.0227     2.9283    21.0118  0.0  0.0  ?  ?  ?  ?  ?  .   1131  HOH B   H1     1
+ATOM   3455 H   H2   . HOH  B ?  1131 .    12.9369     1.5089    21.5313  0.0  0.0  ?  ?  ?  ?  ?  .   1131  HOH B   H2     1
+ATOM   3456 O   O    . HOH  B ?  1132 .    10.0493     2.9847    14.6218  0.0  0.0  ?  ?  ?  ?  ?  .   1132  HOH B    O     1
+ATOM   3457 H   H1   . HOH  B ?  1132 .     9.3966     3.5100    14.1588  0.0  0.0  ?  ?  ?  ?  ?  .   1132  HOH B   H1     1
+ATOM   3458 H   H2   . HOH  B ?  1132 .    10.3814     2.3774    13.9606  0.0  0.0  ?  ?  ?  ?  ?  .   1132  HOH B   H2     1
+ATOM   3459 O   O    . HOH  B ?  1133 .    12.8110    -4.0719    34.5908  0.0  0.0  ?  ?  ?  ?  ?  .   1133  HOH B    O     1
+ATOM   3460 H   H1   . HOH  B ?  1133 .    13.2828    -3.3797    35.0539  0.0  0.0  ?  ?  ?  ?  ?  .   1133  HOH B   H1     1
+ATOM   3461 H   H2   . HOH  B ?  1133 .    13.4134    -4.3537    33.9023  0.0  0.0  ?  ?  ?  ?  ?  .   1133  HOH B   H2     1
+ATOM   3462 O   O    . HOH  B ?  1134 .    11.5946    10.2638     9.6415  0.0  0.0  ?  ?  ?  ?  ?  .   1134  HOH B    O     1
+ATOM   3463 H   H1   . HOH  B ?  1134 .    11.2842    11.0708    10.0521  0.0  0.0  ?  ?  ?  ?  ?  .   1134  HOH B   H1     1
+ATOM   3464 H   H2   . HOH  B ?  1134 .    11.2375     9.5638    10.1880  0.0  0.0  ?  ?  ?  ?  ?  .   1134  HOH B   H2     1
+ATOM   3465 O   O    . HOH  B ?  1135 .    14.0041    17.4010    32.8639  0.0  0.0  ?  ?  ?  ?  ?  .   1135  HOH B    O     1
+ATOM   3466 H   H1   . HOH  B ?  1135 .    13.9727    16.4468    32.7956  0.0  0.0  ?  ?  ?  ?  ?  .   1135  HOH B   H1     1
+ATOM   3467 H   H2   . HOH  B ?  1135 .    13.4281    17.7107    32.1650  0.0  0.0  ?  ?  ?  ?  ?  .   1135  HOH B   H2     1
+ATOM   3468 O   O    . HOH  B ?  1136 .    10.7684    -3.5461    11.8777  0.0  0.0  ?  ?  ?  ?  ?  .   1136  HOH B    O     1
+ATOM   3469 H   H1   . HOH  B ?  1136 .    10.6880    -4.3810    11.4165  0.0  0.0  ?  ?  ?  ?  ?  .   1136  HOH B   H1     1
+ATOM   3470 H   H2   . HOH  B ?  1136 .    11.6960    -3.4867    12.1066  0.0  0.0  ?  ?  ?  ?  ?  .   1136  HOH B   H2     1
+ATOM   3471 O   O    . HOH  B ?  1137 .    15.3042   -10.0798    23.5180  0.0  0.0  ?  ?  ?  ?  ?  .   1137  HOH B    O     1
+ATOM   3472 H   H1   . HOH  B ?  1137 .    14.5497    -9.5511    23.2583  0.0  0.0  ?  ?  ?  ?  ?  .   1137  HOH B   H1     1
+ATOM   3473 H   H2   . HOH  B ?  1137 .    16.0628    -9.5361    23.3055  0.0  0.0  ?  ?  ?  ?  ?  .   1137  HOH B   H2     1
+ATOM   3474 O   O    . HOH  B ?  1138 .    13.7373    -6.9451    20.2702  0.0  0.0  ?  ?  ?  ?  ?  .   1138  HOH B    O     1
+ATOM   3475 H   H1   . HOH  B ?  1138 .    13.0346    -6.6588    19.6867  0.0  0.0  ?  ?  ?  ?  ?  .   1138  HOH B   H1     1
+ATOM   3476 H   H2   . HOH  B ?  1138 .    14.5411    -6.7766    19.7785  0.0  0.0  ?  ?  ?  ?  ?  .   1138  HOH B   H2     1
+ATOM   3477 O   O    . HOH  B ?  1139 .    12.8054    12.2503    11.9053  0.0  0.0  ?  ?  ?  ?  ?  .   1139  HOH B    O     1
+ATOM   3478 H   H1   . HOH  B ?  1139 .    12.7924    12.4140    12.8483  0.0  0.0  ?  ?  ?  ?  ?  .   1139  HOH B   H1     1
+ATOM   3479 H   H2   . HOH  B ?  1139 .    13.1883    11.3774    11.8185  0.0  0.0  ?  ?  ?  ?  ?  .   1139  HOH B   H2     1
+ATOM   3480 O   O    . HOH  B ?  1140 .    12.4534     0.1956    22.7505  0.0  0.0  ?  ?  ?  ?  ?  .   1140  HOH B    O     1
+ATOM   3481 H   H1   . HOH  B ?  1140 .    11.6103    -0.1231    22.4281  0.0  0.0  ?  ?  ?  ?  ?  .   1140  HOH B   H1     1
+ATOM   3482 H   H2   . HOH  B ?  1140 .    12.4706    -0.0617    23.6723  0.0  0.0  ?  ?  ?  ?  ?  .   1140  HOH B   H2     1
+ATOM   3483 O   O    . HOH  B ?  1141 .    14.1467    -8.2311    15.7906  0.0  0.0  ?  ?  ?  ?  ?  .   1141  HOH B    O     1
+ATOM   3484 H   H1   . HOH  B ?  1141 .    13.2580    -8.3691    16.1184  0.0  0.0  ?  ?  ?  ?  ?  .   1141  HOH B   H1     1
+ATOM   3485 H   H2   . HOH  B ?  1141 .    14.2639    -7.2812    15.8076  0.0  0.0  ?  ?  ?  ?  ?  .   1141  HOH B   H2     1
+ATOM   3486 O   O    . HOH  B ?  1142 .    12.4044    -0.6194    25.4005  0.0  0.0  ?  ?  ?  ?  ?  .   1142  HOH B    O     1
+ATOM   3487 H   H1   . HOH  B ?  1142 .    13.0935    -1.1589    25.7882  0.0  0.0  ?  ?  ?  ?  ?  .   1142  HOH B   H1     1
+ATOM   3488 H   H2   . HOH  B ?  1142 .    12.3814     0.1679    25.9444  0.0  0.0  ?  ?  ?  ?  ?  .   1142  HOH B   H2     1
+ATOM   3489 O   O    . HOH  B ?  1143 .     9.9947    -7.7194    18.4605  0.0  0.0  ?  ?  ?  ?  ?  .   1143  HOH B    O     1
+ATOM   3490 H   H1   . HOH  B ?  1143 .    10.5255    -8.1969    17.8230  0.0  0.0  ?  ?  ?  ?  ?  .   1143  HOH B   H1     1
+ATOM   3491 H   H2   . HOH  B ?  1143 .    10.5391    -6.9748    18.7164  0.0  0.0  ?  ?  ?  ?  ?  .   1143  HOH B   H2     1
+ATOM   3492 O   O    . HOH  B ?  1144 .    12.5058     4.7154    21.2161  0.0  0.0  ?  ?  ?  ?  ?  .   1144  HOH B    O     1
+ATOM   3493 H   H1   . HOH  B ?  1144 .    12.8729     5.5775    21.4114  0.0  0.0  ?  ?  ?  ?  ?  .   1144  HOH B   H1     1
+ATOM   3494 H   H2   . HOH  B ?  1144 .    11.7903     4.6114    21.8433  0.0  0.0  ?  ?  ?  ?  ?  .   1144  HOH B   H2     1
+ATOM   3495 O   O    . HOH  B ?  1145 .    14.1609    -4.7966    27.0865  0.0  0.0  ?  ?  ?  ?  ?  .   1145  HOH B    O     1
+ATOM   3496 H   H1   . HOH  B ?  1145 .    14.3149    -4.7598    26.1425  0.0  0.0  ?  ?  ?  ?  ?  .   1145  HOH B   H1     1
+ATOM   3497 H   H2   . HOH  B ?  1145 .    14.6255    -5.5822    27.3751  0.0  0.0  ?  ?  ?  ?  ?  .   1145  HOH B   H2     1
+ATOM   3498 O   O    . HOH  B ?  1146 .    14.4133    13.9601    19.8128  0.0  0.0  ?  ?  ?  ?  ?  .   1146  HOH B    O     1
+ATOM   3499 H   H1   . HOH  B ?  1146 .    14.9826    13.7411    19.0750  0.0  0.0  ?  ?  ?  ?  ?  .   1146  HOH B   H1     1
+ATOM   3500 H   H2   . HOH  B ?  1146 .    14.0801    14.8337    19.6078  0.0  0.0  ?  ?  ?  ?  ?  .   1146  HOH B   H2     1
+ATOM   3501 O   O    . HOH  B ?  1147 .    13.2384    -3.4114    12.9191  0.0  0.0  ?  ?  ?  ?  ?  .   1147  HOH B    O     1
+ATOM   3502 H   H1   . HOH  B ?  1147 .    13.1831    -3.0545    13.8055  0.0  0.0  ?  ?  ?  ?  ?  .   1147  HOH B   H1     1
+ATOM   3503 H   H2   . HOH  B ?  1147 .    14.1481    -3.6959    12.8312  0.0  0.0  ?  ?  ?  ?  ?  .   1147  HOH B   H2     1
+ATOM   3504 O   O    . HOH  B ?  1148 .    13.6471    17.1240    21.5393  0.0  0.0  ?  ?  ?  ?  ?  .   1148  HOH B    O     1
+ATOM   3505 H   H1   . HOH  B ?  1148 .    13.7071    17.0199    20.5897  0.0  0.0  ?  ?  ?  ?  ?  .   1148  HOH B   H1     1
+ATOM   3506 H   H2   . HOH  B ?  1148 .    14.5362    17.3499    21.8126  0.0  0.0  ?  ?  ?  ?  ?  .   1148  HOH B   H2     1
+ATOM   3507 O   O    . HOH  B ?  1149 .    10.9899     5.9699    35.8376  0.0  0.0  ?  ?  ?  ?  ?  .   1149  HOH B    O     1
+ATOM   3508 H   H1   . HOH  B ?  1149 .    11.5290     6.3900    36.5077  0.0  0.0  ?  ?  ?  ?  ?  .   1149  HOH B   H1     1
+ATOM   3509 H   H2   . HOH  B ?  1149 .    11.6195     5.5498    35.2516  0.0  0.0  ?  ?  ?  ?  ?  .   1149  HOH B   H2     1
+ATOM   3510 O   O    . HOH  B ?  1150 .    12.3339     1.9095    18.1679  0.0  0.0  ?  ?  ?  ?  ?  .   1150  HOH B    O     1
+ATOM   3511 H   H1   . HOH  B ?  1150 .    12.6873     1.8670    19.0565  0.0  0.0  ?  ?  ?  ?  ?  .   1150  HOH B   H1     1
+ATOM   3512 H   H2   . HOH  B ?  1150 .    12.2828     2.8456    17.9745  0.0  0.0  ?  ?  ?  ?  ?  .   1150  HOH B   H2     1
+ATOM   3513 O   O    . HOH  B ?  1151 .    13.4416    -0.4119    17.2471  0.0  0.0  ?  ?  ?  ?  ?  .   1151  HOH B    O     1
+ATOM   3514 H   H1   . HOH  B ?  1151 .    13.0512     0.4461    17.4136  0.0  0.0  ?  ?  ?  ?  ?  .   1151  HOH B   H1     1
+ATOM   3515 H   H2   . HOH  B ?  1151 .    14.2907    -0.3787    17.6878  0.0  0.0  ?  ?  ?  ?  ?  .   1151  HOH B   H2     1
+ATOM   3516 O   O    . HOH  B ?  1152 .    11.5734    -8.8783    16.4751  0.0  0.0  ?  ?  ?  ?  ?  .   1152  HOH B    O     1
+ATOM   3517 H   H1   . HOH  B ?  1152 .    11.2096    -8.3603    15.7571  0.0  0.0  ?  ?  ?  ?  ?  .   1152  HOH B   H1     1
+ATOM   3518 H   H2   . HOH  B ?  1152 .    11.2783    -9.7719    16.2999  0.0  0.0  ?  ?  ?  ?  ?  .   1152  HOH B   H2     1
+ATOM   3519 O   O    . HOH  B ?  1153 .    12.1931     4.6365    18.4625  0.0  0.0  ?  ?  ?  ?  ?  .   1153  HOH B    O     1
+ATOM   3520 H   H1   . HOH  B ?  1153 .    12.2951     4.6208    19.4141  0.0  0.0  ?  ?  ?  ?  ?  .   1153  HOH B   H1     1
+ATOM   3521 H   H2   . HOH  B ?  1153 .    12.4659     5.5175    18.2064  0.0  0.0  ?  ?  ?  ?  ?  .   1153  HOH B   H2     1
+ATOM   3522 O   O    . HOH  B ?  1154 .    12.4180    16.2000    13.4222  0.0  0.0  ?  ?  ?  ?  ?  .   1154  HOH B    O     1
+ATOM   3523 H   H1   . HOH  B ?  1154 .    11.7233    16.2722    12.7677  0.0  0.0  ?  ?  ?  ?  ?  .   1154  HOH B   H1     1
+ATOM   3524 H   H2   . HOH  B ?  1154 .    13.2296    16.2625    12.9185  0.0  0.0  ?  ?  ?  ?  ?  .   1154  HOH B   H2     1
+ATOM   3525 O   O    . HOH  B ?  1155 .    11.3995    10.5916    23.9270  0.0  0.0  ?  ?  ?  ?  ?  .   1155  HOH B    O     1
+ATOM   3526 H   H1   . HOH  B ?  1155 .    12.2981    10.8918    23.7906  0.0  0.0  ?  ?  ?  ?  ?  .   1155  HOH B   H1     1
+ATOM   3527 H   H2   . HOH  B ?  1155 .    10.9539    11.3402    24.3237  0.0  0.0  ?  ?  ?  ?  ?  .   1155  HOH B   H2     1
+ATOM   3528 O   O    . HOH  B ?  1156 .    13.4385   -11.3233    18.2740  0.0  0.0  ?  ?  ?  ?  ?  .   1156  HOH B    O     1
+ATOM   3529 H   H1   . HOH  B ?  1156 .    13.1728   -11.8619    17.5286  0.0  0.0  ?  ?  ?  ?  ?  .   1156  HOH B   H1     1
+ATOM   3530 H   H2   . HOH  B ?  1156 .    12.6149   -11.0340    18.6667  0.0  0.0  ?  ?  ?  ?  ?  .   1156  HOH B   H2     1
+ATOM   3531 O   O    . HOH  B ?  1157 .    12.4769     4.4838    14.3966  0.0  0.0  ?  ?  ?  ?  ?  .   1157  HOH B    O     1
+ATOM   3532 H   H1   . HOH  B ?  1157 .    12.3270     4.3700    13.4581  0.0  0.0  ?  ?  ?  ?  ?  .   1157  HOH B   H1     1
+ATOM   3533 H   H2   . HOH  B ?  1157 .    11.7408     4.0357    14.8133  0.0  0.0  ?  ?  ?  ?  ?  .   1157  HOH B   H2     1
+ATOM   3534 O   O    . HOH  B ?  1158 .    13.3445    -8.3843    22.6421  0.0  0.0  ?  ?  ?  ?  ?  .   1158  HOH B    O     1
+ATOM   3535 H   H1   . HOH  B ?  1158 .    13.4360    -7.9354    21.8017  0.0  0.0  ?  ?  ?  ?  ?  .   1158  HOH B   H1     1
+ATOM   3536 H   H2   . HOH  B ?  1158 .    12.5202    -8.0560    23.0011  0.0  0.0  ?  ?  ?  ?  ?  .   1158  HOH B   H2     1
+ATOM   3537 O   O    . HOH  B ?  1159 .    14.4728    17.4789    16.4675  0.0  0.0  ?  ?  ?  ?  ?  .   1159  HOH B    O     1
+ATOM   3538 H   H1   . HOH  B ?  1159 .    15.0641    17.3111    15.7338  0.0  0.0  ?  ?  ?  ?  ?  .   1159  HOH B   H1     1
+ATOM   3539 H   H2   . HOH  B ?  1159 .    14.4064    18.4329    16.5090  0.0  0.0  ?  ?  ?  ?  ?  .   1159  HOH B   H2     1
+ATOM   3540 O   O    . HOH  B ?  1160 .    13.6310     1.1803    31.3779  0.0  0.0  ?  ?  ?  ?  ?  .   1160  HOH B    O     1
+ATOM   3541 H   H1   . HOH  B ?  1160 .    14.3057     1.4175    32.0140  0.0  0.0  ?  ?  ?  ?  ?  .   1160  HOH B   H1     1
+ATOM   3542 H   H2   . HOH  B ?  1160 .    12.9424     0.7692    31.9005  0.0  0.0  ?  ?  ?  ?  ?  .   1160  HOH B   H2     1
+ATOM   3543 O   O    . HOH  B ?  1161 .    12.6076     6.9419     7.1313  0.0  0.0  ?  ?  ?  ?  ?  .   1161  HOH B    O     1
+ATOM   3544 H   H1   . HOH  B ?  1161 .    12.5660     7.8981     7.1390  0.0  0.0  ?  ?  ?  ?  ?  .   1161  HOH B   H1     1
+ATOM   3545 H   H2   . HOH  B ?  1161 .    13.5379     6.7430     7.0248  0.0  0.0  ?  ?  ?  ?  ?  .   1161  HOH B   H2     1
+ATOM   3546 O   O    . HOH  B ?  1162 .    12.7575     1.3897     9.3824  0.0  0.0  ?  ?  ?  ?  ?  .   1162  HOH B    O     1
+ATOM   3547 H   H1   . HOH  B ?  1162 .    11.8263     1.2378     9.5436  0.0  0.0  ?  ?  ?  ?  ?  .   1162  HOH B   H1     1
+ATOM   3548 H   H2   . HOH  B ?  1162 .    12.8372     2.3411     9.3140  0.0  0.0  ?  ?  ?  ?  ?  .   1162  HOH B   H2     1
+ATOM   3549 O   O    . HOH  B ?  1163 .    12.5104    -1.5843    19.6485  0.0  0.0  ?  ?  ?  ?  ?  .   1163  HOH B    O     1
+ATOM   3550 H   H1   . HOH  B ?  1163 .    11.7051    -1.1099    19.8552  0.0  0.0  ?  ?  ?  ?  ?  .   1163  HOH B   H1     1
+ATOM   3551 H   H2   . HOH  B ?  1163 .    12.7271    -1.3123    18.7568  0.0  0.0  ?  ?  ?  ?  ?  .   1163  HOH B   H2     1
+ATOM   3552 O   O    . HOH  B ?  1164 .    13.5814    -9.5510    29.7086  0.0  0.0  ?  ?  ?  ?  ?  .   1164  HOH B    O     1
+ATOM   3553 H   H1   . HOH  B ?  1164 .    14.2469    -9.2239    30.3138  0.0  0.0  ?  ?  ?  ?  ?  .   1164  HOH B   H1     1
+ATOM   3554 H   H2   . HOH  B ?  1164 .    13.1436    -8.7638    29.3849  0.0  0.0  ?  ?  ?  ?  ?  .   1164  HOH B   H2     1
+ATOM   3555 O   O    . HOH  B ?  1165 .    10.8465   -10.1252    35.8593  0.0  0.0  ?  ?  ?  ?  ?  .   1165  HOH B    O     1
+ATOM   3556 H   H1   . HOH  B ?  1165 .    11.5370    -9.5197    36.1293  0.0  0.0  ?  ?  ?  ?  ?  .   1165  HOH B   H1     1
+ATOM   3557 H   H2   . HOH  B ?  1165 .    10.0716    -9.5734    35.7530  0.0  0.0  ?  ?  ?  ?  ?  .   1165  HOH B   H2     1
+ATOM   3558 O   O    . HOH  B ?  1166 .    12.1423    17.4591    34.9039  0.0  0.0  ?  ?  ?  ?  ?  .   1166  HOH B    O     1
+ATOM   3559 H   H1   . HOH  B ?  1166 .    12.9377    17.5366    34.3771  0.0  0.0  ?  ?  ?  ?  ?  .   1166  HOH B   H1     1
+ATOM   3560 H   H2   . HOH  B ?  1166 .    12.1854    18.1959    35.5134  0.0  0.0  ?  ?  ?  ?  ?  .   1166  HOH B   H2     1
+ATOM   3561 O   O    . HOH  B ?  1167 .     9.6175    18.2425     8.8307  0.0  0.0  ?  ?  ?  ?  ?  .   1167  HOH B    O     1
+ATOM   3562 H   H1   . HOH  B ?  1167 .     9.4901    18.7132     8.0070  0.0  0.0  ?  ?  ?  ?  ?  .   1167  HOH B   H1     1
+ATOM   3563 H   H2   . HOH  B ?  1167 .    10.4265    17.7475     8.7016  0.0  0.0  ?  ?  ?  ?  ?  .   1167  HOH B   H2     1
+ATOM   3564 O   O    . HOH  B ?  1168 .    11.7309    -1.1652    32.1358  0.0  0.0  ?  ?  ?  ?  ?  .   1168  HOH B    O     1
+ATOM   3565 H   H1   . HOH  B ?  1168 .    12.6183    -1.3432    32.4473  0.0  0.0  ?  ?  ?  ?  ?  .   1168  HOH B   H1     1
+ATOM   3566 H   H2   . HOH  B ?  1168 .    11.6754    -1.6210    31.2959  0.0  0.0  ?  ?  ?  ?  ?  .   1168  HOH B   H2     1
+ATOM   3567 O   O    . HOH  B ?  1169 .     9.6848    -2.8786    27.9039  0.0  0.0  ?  ?  ?  ?  ?  .   1169  HOH B    O     1
+ATOM   3568 H   H1   . HOH  B ?  1169 .     9.1392    -3.6569    27.7901  0.0  0.0  ?  ?  ?  ?  ?  .   1169  HOH B   H1     1
+ATOM   3569 H   H2   . HOH  B ?  1169 .     9.1862    -2.3214    28.5016  0.0  0.0  ?  ?  ?  ?  ?  .   1169  HOH B   H2     1
+ATOM   3570 O   O    . HOH  B ?  1170 .    11.5675     2.7997    36.0519  0.0  0.0  ?  ?  ?  ?  ?  .   1170  HOH B    O     1
+ATOM   3571 H   H1   . HOH  B ?  1170 .    12.0531     3.4334    35.5239  0.0  0.0  ?  ?  ?  ?  ?  .   1170  HOH B   H1     1
+ATOM   3572 H   H2   . HOH  B ?  1170 .    11.7471     3.0538    36.9571  0.0  0.0  ?  ?  ?  ?  ?  .   1170  HOH B   H2     1
+ATOM   3573 O   O    . HOH  B ?  1171 .    10.1296    -7.8974    30.4574  0.0  0.0  ?  ?  ?  ?  ?  .   1171  HOH B    O     1
+ATOM   3574 H   H1   . HOH  B ?  1171 .     9.7998    -8.7707    30.2455  0.0  0.0  ?  ?  ?  ?  ?  .   1171  HOH B   H1     1
+ATOM   3575 H   H2   . HOH  B ?  1171 .    10.8768    -7.7746    29.8718  0.0  0.0  ?  ?  ?  ?  ?  .   1171  HOH B   H2     1
+ATOM   3576 O   O    . HOH  B ?  1172 .    11.0146    -4.0944    16.5885  0.0  0.0  ?  ?  ?  ?  ?  .   1172  HOH B    O     1
+ATOM   3577 H   H1   . HOH  B ?  1172 .    10.5309    -4.4181    15.8286  0.0  0.0  ?  ?  ?  ?  ?  .   1172  HOH B   H1     1
+ATOM   3578 H   H2   . HOH  B ?  1172 .    11.6823    -3.5162    16.2195  0.0  0.0  ?  ?  ?  ?  ?  .   1172  HOH B   H2     1
+ATOM   3579 O   O    . HOH  B ?  1173 .    12.9946     7.2780    17.8984  0.0  0.0  ?  ?  ?  ?  ?  .   1173  HOH B    O     1
+ATOM   3580 H   H1   . HOH  B ?  1173 .    13.9282     7.4665    17.9939  0.0  0.0  ?  ?  ?  ?  ?  .   1173  HOH B   H1     1
+ATOM   3581 H   H2   . HOH  B ?  1173 .    12.8489     7.2603    16.9526  0.0  0.0  ?  ?  ?  ?  ?  .   1173  HOH B   H2     1
+ATOM   3582 O   O    . HOH  B ?  1174 .    11.7347    -5.6640    18.7889  0.0  0.0  ?  ?  ?  ?  ?  .   1174  HOH B    O     1
+ATOM   3583 H   H1   . HOH  B ?  1174 .    11.5686    -5.1258    18.0150  0.0  0.0  ?  ?  ?  ?  ?  .   1174  HOH B   H1     1
+ATOM   3584 H   H2   . HOH  B ?  1174 .    11.7356    -5.0431    19.5174  0.0  0.0  ?  ?  ?  ?  ?  .   1174  HOH B   H2     1
+ATOM   3585 O   O    . HOH  B ?  1175 .    12.3135    13.9233    26.3342  0.0  0.0  ?  ?  ?  ?  ?  .   1175  HOH B    O     1
+ATOM   3586 H   H1   . HOH  B ?  1175 .    13.1995    13.7145    26.0380  0.0  0.0  ?  ?  ?  ?  ?  .   1175  HOH B   H1     1
+ATOM   3587 H   H2   . HOH  B ?  1175 .    12.2422    14.8718    26.2278  0.0  0.0  ?  ?  ?  ?  ?  .   1175  HOH B   H2     1
+ATOM   3588 O   O    . HOH  B ?  1176 .     8.5997    10.5587    11.2011  0.0  0.0  ?  ?  ?  ?  ?  .   1176  HOH B    O     1
+ATOM   3589 H   H1   . HOH  B ?  1176 .     8.4194    11.0674    10.4105  0.0  0.0  ?  ?  ?  ?  ?  .   1176  HOH B   H1     1
+ATOM   3590 H   H2   . HOH  B ?  1176 .     8.4290     9.6518    10.9471  0.0  0.0  ?  ?  ?  ?  ?  .   1176  HOH B   H2     1
+ATOM   3591 O   O    . HOH  B ?  1177 .    14.0349    11.5818    23.6358  0.0  0.0  ?  ?  ?  ?  ?  .   1177  HOH B    O     1
+ATOM   3592 H   H1   . HOH  B ?  1177 .    14.1531    12.3462    24.1996  0.0  0.0  ?  ?  ?  ?  ?  .   1177  HOH B   H1     1
+ATOM   3593 H   H2   . HOH  B ?  1177 .    14.8919    11.1555    23.6266  0.0  0.0  ?  ?  ?  ?  ?  .   1177  HOH B   H2     1
+ATOM   3594 O   O    . HOH  B ?  1178 .    11.4544     8.1430    11.4921  0.0  0.0  ?  ?  ?  ?  ?  .   1178  HOH B    O     1
+ATOM   3595 H   H1   . HOH  B ?  1178 .    10.9851     8.0605    12.3223  0.0  0.0  ?  ?  ?  ?  ?  .   1178  HOH B   H1     1
+ATOM   3596 H   H2   . HOH  B ?  1178 .    12.3099     8.4976    11.7343  0.0  0.0  ?  ?  ?  ?  ?  .   1178  HOH B   H2     1
+ATOM   3597 O   O    . HOH  B ?  1179 .    14.5224     9.2808    21.1483  0.0  0.0  ?  ?  ?  ?  ?  .   1179  HOH B    O     1
+ATOM   3598 H   H1   . HOH  B ?  1179 .    14.0067    10.0867    21.1207  0.0  0.0  ?  ?  ?  ?  ?  .   1179  HOH B   H1     1
+ATOM   3599 H   H2   . HOH  B ?  1179 .    13.8999     8.6068    21.4211  0.0  0.0  ?  ?  ?  ?  ?  .   1179  HOH B   H2     1
+ATOM   3600 O   O    . HOH  B ?  1180 .    13.4179     4.0714     9.6659  0.0  0.0  ?  ?  ?  ?  ?  .   1180  HOH B    O     1
+ATOM   3601 H   H1   . HOH  B ?  1180 .    14.1627     4.6610     9.7839  0.0  0.0  ?  ?  ?  ?  ?  .   1180  HOH B   H1     1
+ATOM   3602 H   H2   . HOH  B ?  1180 .    12.9329     4.1296    10.4891  0.0  0.0  ?  ?  ?  ?  ?  .   1180  HOH B   H2     1
+ATOM   3603 O   O    . HOH  B ?  1181 .    12.8425     7.0842    15.1664  0.0  0.0  ?  ?  ?  ?  ?  .   1181  HOH B    O     1
+ATOM   3604 H   H1   . HOH  B ?  1181 .    13.7114     7.3600    14.8744  0.0  0.0  ?  ?  ?  ?  ?  .   1181  HOH B   H1     1
+ATOM   3605 H   H2   . HOH  B ?  1181 .    12.7815     6.1657    14.9040  0.0  0.0  ?  ?  ?  ?  ?  .   1181  HOH B   H2     1
+ATOM   3606 O   O    . HOH  B ?  1182 .    10.6882     6.5347     9.3812  0.0  0.0  ?  ?  ?  ?  ?  .   1182  HOH B    O     1
+ATOM   3607 H   H1   . HOH  B ?  1182 .    11.0893     7.0150    10.1055  0.0  0.0  ?  ?  ?  ?  ?  .   1182  HOH B   H1     1
+ATOM   3608 H   H2   . HOH  B ?  1182 .    11.3323     6.5838     8.6749  0.0  0.0  ?  ?  ?  ?  ?  .   1182  HOH B   H2     1
+ATOM   3609 O   O    . HOH  B ?  1183 .     9.9090     3.8910     9.7160  0.0  0.0  ?  ?  ?  ?  ?  .   1183  HOH B    O     1
+ATOM   3610 H   H1   . HOH  B ?  1183 .    10.0277     4.8349     9.6100  0.0  0.0  ?  ?  ?  ?  ?  .   1183  HOH B   H1     1
+ATOM   3611 H   H2   . HOH  B ?  1183 .    10.1314     3.5236     8.8606  0.0  0.0  ?  ?  ?  ?  ?  .   1183  HOH B   H2     1
+ATOM   3612 O   O    . HOH  B ?  1184 .    14.5081    11.2238    17.6788  0.0  0.0  ?  ?  ?  ?  ?  .   1184  HOH B    O     1
+ATOM   3613 H   H1   . HOH  B ?  1184 .    13.6916    11.1432    18.1718  0.0  0.0  ?  ?  ?  ?  ?  .   1184  HOH B   H1     1
+ATOM   3614 H   H2   . HOH  B ?  1184 .    15.1927    11.0040    18.3107  0.0  0.0  ?  ?  ?  ?  ?  .   1184  HOH B   H2     1
+ATOM   3615 O   O    . HOH  B ?  1185 .    13.2440    11.7385    20.9910  0.0  0.0  ?  ?  ?  ?  ?  .   1185  HOH B    O     1
+ATOM   3616 H   H1   . HOH  B ?  1185 .    13.6625    12.4958    20.5816  0.0  0.0  ?  ?  ?  ?  ?  .   1185  HOH B   H1     1
+ATOM   3617 H   H2   . HOH  B ?  1185 .    13.4822    11.8036    21.9158  0.0  0.0  ?  ?  ?  ?  ?  .   1185  HOH B   H2     1
+ATOM   3618 O   O    . HOH  B ?  1186 .     9.7221   -12.0576    33.9187  0.0  0.0  ?  ?  ?  ?  ?  .   1186  HOH B    O     1
+ATOM   3619 H   H1   . HOH  B ?  1186 .     9.8655   -12.1680    32.9787  0.0  0.0  ?  ?  ?  ?  ?  .   1186  HOH B   H1     1
+ATOM   3620 H   H2   . HOH  B ?  1186 .    10.4101   -11.4532    34.1970  0.0  0.0  ?  ?  ?  ?  ?  .   1186  HOH B   H2     1
+ATOM   3621 O   O    . HOH  B ?  1187 .    10.6035     4.8768    23.1881  0.0  0.0  ?  ?  ?  ?  ?  .   1187  HOH B    O     1
+ATOM   3622 H   H1   . HOH  B ?  1187 .     9.9680     4.4998    23.7966  0.0  0.0  ?  ?  ?  ?  ?  .   1187  HOH B   H1     1
+ATOM   3623 H   H2   . HOH  B ?  1187 .    10.1216     5.5699    22.7368  0.0  0.0  ?  ?  ?  ?  ?  .   1187  HOH B   H2     1
+ATOM   3624 O   O    . HOH  B ?  1188 .    11.8727     7.9554    24.5646  0.0  0.0  ?  ?  ?  ?  ?  .   1188  HOH B    O     1
+ATOM   3625 H   H1   . HOH  B ?  1188 .    11.5150     7.8335    25.4440  0.0  0.0  ?  ?  ?  ?  ?  .   1188  HOH B   H1     1
+ATOM   3626 H   H2   . HOH  B ?  1188 .    11.7576     8.8888    24.3860  0.0  0.0  ?  ?  ?  ?  ?  .   1188  HOH B   H2     1
+ATOM   3627 O   O    . HOH  B ?  1189 .    12.8109    12.6001    14.6420  0.0  0.0  ?  ?  ?  ?  ?  .   1189  HOH B    O     1
+ATOM   3628 H   H1   . HOH  B ?  1189 .    13.0657    13.4013    15.0997  0.0  0.0  ?  ?  ?  ?  ?  .   1189  HOH B   H1     1
+ATOM   3629 H   H2   . HOH  B ?  1189 .    11.8716    12.5181    14.8066  0.0  0.0  ?  ?  ?  ?  ?  .   1189  HOH B   H2     1
+ATOM   3630 O   O    . HOH  B ?  1190 .    13.1818    -9.1095    10.3064  0.0  0.0  ?  ?  ?  ?  ?  .   1190  HOH B    O     1
+ATOM   3631 H   H1   . HOH  B ?  1190 .    13.7694    -9.6517    10.8327  0.0  0.0  ?  ?  ?  ?  ?  .   1190  HOH B   H1     1
+ATOM   3632 H   H2   . HOH  B ?  1190 .    12.4984    -8.8335    10.9172  0.0  0.0  ?  ?  ?  ?  ?  .   1190  HOH B   H2     1
+ATOM   3633 O   O    . HOH  B ?  1191 .    11.3243    18.0987    22.5725  0.0  0.0  ?  ?  ?  ?  ?  .   1191  HOH B    O     1
+ATOM   3634 H   H1   . HOH  B ?  1191 .    11.3283    19.0234    22.3254  0.0  0.0  ?  ?  ?  ?  ?  .   1191  HOH B   H1     1
+ATOM   3635 H   H2   . HOH  B ?  1191 .    12.1620    17.7617    22.2548  0.0  0.0  ?  ?  ?  ?  ?  .   1191  HOH B   H2     1
+ATOM   3636 O   O    . HOH  B ?  1192 .    10.7523    17.7697    15.0991  0.0  0.0  ?  ?  ?  ?  ?  .   1192  HOH B    O     1
+ATOM   3637 H   H1   . HOH  B ?  1192 .    11.3854    17.2070    14.6532  0.0  0.0  ?  ?  ?  ?  ?  .   1192  HOH B   H1     1
+ATOM   3638 H   H2   . HOH  B ?  1192 .    10.2970    17.1853    15.7053  0.0  0.0  ?  ?  ?  ?  ?  .   1192  HOH B   H2     1
+ATOM   3639 O   O    . HOH  B ?  1193 .    12.9976    15.1391    15.8340  0.0  0.0  ?  ?  ?  ?  ?  .   1193  HOH B    O     1
+ATOM   3640 H   H1   . HOH  B ?  1193 .    13.6383    15.7803    16.1417  0.0  0.0  ?  ?  ?  ?  ?  .   1193  HOH B   H1     1
+ATOM   3641 H   H2   . HOH  B ?  1193 .    12.7619    15.4379    14.9557  0.0  0.0  ?  ?  ?  ?  ?  .   1193  HOH B   H2     1
+ATOM   3642 O   O    . HOH  B ?  1194 .    11.8625    16.6722     8.9144  0.0  0.0  ?  ?  ?  ?  ?  .   1194  HOH B    O     1
+ATOM   3643 H   H1   . HOH  B ?  1194 .    12.4521    17.0659     8.2713  0.0  0.0  ?  ?  ?  ?  ?  .   1194  HOH B   H1     1
+ATOM   3644 H   H2   . HOH  B ?  1194 .    12.1980    15.7839     9.0353  0.0  0.0  ?  ?  ?  ?  ?  .   1194  HOH B   H2     1
+ATOM   3645 O   O    . HOH  B ?  1195 .    11.0379     7.9436    19.7418  0.0  0.0  ?  ?  ?  ?  ?  .   1195  HOH B    O     1
+ATOM   3646 H   H1   . HOH  B ?  1195 .    10.5437     8.6207    19.2797  0.0  0.0  ?  ?  ?  ?  ?  .   1195  HOH B   H1     1
+ATOM   3647 H   H2   . HOH  B ?  1195 .    11.7045     7.6630    19.1148  0.0  0.0  ?  ?  ?  ?  ?  .   1195  HOH B   H2     1
+ATOM   3648 O   O    . HOH  B ?  1196 .    12.6160    16.5694    25.2813  0.0  0.0  ?  ?  ?  ?  ?  .   1196  HOH B    O     1
+ATOM   3649 H   H1   . HOH  B ?  1196 .    12.4107    16.1181    24.4624  0.0  0.0  ?  ?  ?  ?  ?  .   1196  HOH B   H1     1
+ATOM   3650 H   H2   . HOH  B ?  1196 .    13.5708    16.6358    25.2858  0.0  0.0  ?  ?  ?  ?  ?  .   1196  HOH B   H2     1
+ATOM   3651 O   O    . HOH  B ?  1197 .    13.6752    -4.5306     8.2643  0.0  0.0  ?  ?  ?  ?  ?  .   1197  HOH B    O     1
+ATOM   3652 H   H1   . HOH  B ?  1197 .    14.5240    -4.8130     7.9236  0.0  0.0  ?  ?  ?  ?  ?  .   1197  HOH B   H1     1
+ATOM   3653 H   H2   . HOH  B ?  1197 .    13.6948    -4.7748     9.1897  0.0  0.0  ?  ?  ?  ?  ?  .   1197  HOH B   H2     1
+ATOM   3654 O   O    . HOH  B ?  1198 .    11.1176    -8.4998    12.0844  0.0  0.0  ?  ?  ?  ?  ?  .   1198  HOH B    O     1
+ATOM   3655 H   H1   . HOH  B ?  1198 .    10.6107    -9.3094    12.1466  0.0  0.0  ?  ?  ?  ?  ?  .   1198  HOH B   H1     1
+ATOM   3656 H   H2   . HOH  B ?  1198 .    11.0063    -8.0808    12.9377  0.0  0.0  ?  ?  ?  ?  ?  .   1198  HOH B   H2     1
+ATOM   3657 O   O    . HOH  B ?  1199 .    14.1640    12.3924    34.6267  0.0  0.0  ?  ?  ?  ?  ?  .   1199  HOH B    O     1
+ATOM   3658 H   H1   . HOH  B ?  1199 .    14.2598    11.5120    34.2635  0.0  0.0  ?  ?  ?  ?  ?  .   1199  HOH B   H1     1
+ATOM   3659 H   H2   . HOH  B ?  1199 .    14.8139    12.4346    35.3282  0.0  0.0  ?  ?  ?  ?  ?  .   1199  HOH B   H2     1
+ATOM   3660 O   O    . HOH  B ?  1200 .    14.2399     9.8486    33.5809  0.0  0.0  ?  ?  ?  ?  ?  .   1200  HOH B    O     1
+ATOM   3661 H   H1   . HOH  B ?  1200 .    13.7424     9.5097    32.8367  0.0  0.0  ?  ?  ?  ?  ?  .   1200  HOH B   H1     1
+ATOM   3662 H   H2   . HOH  B ?  1200 .    15.1388     9.5624    33.4189  0.0  0.0  ?  ?  ?  ?  ?  .   1200  HOH B   H2     1
+ATOM   3663 O   O    . HOH  B ?  1201 .     9.4840    13.5644    29.6475  0.0  0.0  ?  ?  ?  ?  ?  .   1201  HOH B    O     1
+ATOM   3664 H   H1   . HOH  B ?  1201 .     9.3859    12.7079    30.0635  0.0  0.0  ?  ?  ?  ?  ?  .   1201  HOH B   H1     1
+ATOM   3665 H   H2   . HOH  B ?  1201 .    10.4110    13.7780    29.7539  0.0  0.0  ?  ?  ?  ?  ?  .   1201  HOH B   H2     1
+ATOM   3666 O   O    . HOH  B ?  1202 .    12.7207    14.1719    10.0146  0.0  0.0  ?  ?  ?  ?  ?  .   1202  HOH B    O     1
+ATOM   3667 H   H1   . HOH  B ?  1202 .    13.6422    14.3484     9.8251  0.0  0.0  ?  ?  ?  ?  ?  .   1202  HOH B   H1     1
+ATOM   3668 H   H2   . HOH  B ?  1202 .    12.7398    13.4767    10.6724  0.0  0.0  ?  ?  ?  ?  ?  .   1202  HOH B   H2     1
+ATOM   3669 O   O    . HOH  B ?  1203 .    11.3248     9.6099    29.3075  0.0  0.0  ?  ?  ?  ?  ?  .   1203  HOH B    O     1
+ATOM   3670 H   H1   . HOH  B ?  1203 .    11.1772     9.0514    28.5443  0.0  0.0  ?  ?  ?  ?  ?  .   1203  HOH B   H1     1
+ATOM   3671 H   H2   . HOH  B ?  1203 .    11.6645    10.4278    28.9443  0.0  0.0  ?  ?  ?  ?  ?  .   1203  HOH B   H2     1
+ATOM   3672 O   O    . HOH  B ?  1204 .    11.0383    14.4767    32.8166  0.0  0.0  ?  ?  ?  ?  ?  .   1204  HOH B    O     1
+ATOM   3673 H   H1   . HOH  B ?  1204 .    10.1285    14.7741    32.8248  0.0  0.0  ?  ?  ?  ?  ?  .   1204  HOH B   H1     1
+ATOM   3674 H   H2   . HOH  B ?  1204 .    11.0992    13.8704    33.5548  0.0  0.0  ?  ?  ?  ?  ?  .   1204  HOH B   H2     1
+ATOM   3675 O   O    . HOH  B ?  1205 .     9.7089    -4.9293    23.9685  0.0  0.0  ?  ?  ?  ?  ?  .   1205  HOH B    O     1
+ATOM   3676 H   H1   . HOH  B ?  1205 .    10.0539    -4.1625    24.4258  0.0  0.0  ?  ?  ?  ?  ?  .   1205  HOH B   H1     1
+ATOM   3677 H   H2   . HOH  B ?  1205 .     9.5172    -4.6155    23.0847  0.0  0.0  ?  ?  ?  ?  ?  .   1205  HOH B   H2     1
+ATOM   3678 O   O    . HOH  B ?  1206 .    10.5913    11.7582    20.2392  0.0  0.0  ?  ?  ?  ?  ?  .   1206  HOH B    O     1
+ATOM   3679 H   H1   . HOH  B ?  1206 .    10.4026    11.0836    19.5869  0.0  0.0  ?  ?  ?  ?  ?  .   1206  HOH B   H1     1
+ATOM   3680 H   H2   . HOH  B ?  1206 .    11.5004    11.5991    20.4929  0.0  0.0  ?  ?  ?  ?  ?  .   1206  HOH B   H2     1
+ATOM   3681 O   O    . HOH  B ?  1207 .    11.2942    14.8770    17.9764  0.0  0.0  ?  ?  ?  ?  ?  .   1207  HOH B    O     1
+ATOM   3682 H   H1   . HOH  B ?  1207 .    11.8821    14.7882    17.2263  0.0  0.0  ?  ?  ?  ?  ?  .   1207  HOH B   H1     1
+ATOM   3683 H   H2   . HOH  B ?  1207 .    10.6296    14.2014    17.8417  0.0  0.0  ?  ?  ?  ?  ?  .   1207  HOH B   H2     1
+ATOM   3684 O   O    . HOH  B ?  1208 .     9.2646    -6.7495     8.3843  0.0  0.0  ?  ?  ?  ?  ?  .   1208  HOH B    O     1
+ATOM   3685 H   H1   . HOH  B ?  1208 .     9.8674    -7.2378     7.8234  0.0  0.0  ?  ?  ?  ?  ?  .   1208  HOH B   H1     1
+ATOM   3686 H   H2   . HOH  B ?  1208 .     8.4644    -7.2747     8.3911  0.0  0.0  ?  ?  ?  ?  ?  .   1208  HOH B   H2     1
+ATOM   3687 O   O    . HOH  B ?  1209 .    11.7139     3.7314    11.8364  0.0  0.0  ?  ?  ?  ?  ?  .   1209  HOH B    O     1
+ATOM   3688 H   H1   . HOH  B ?  1209 .    11.0058     3.8494    11.2032  0.0  0.0  ?  ?  ?  ?  ?  .   1209  HOH B   H1     1
+ATOM   3689 H   H2   . HOH  B ?  1209 .    11.5968     2.8396    12.1639  0.0  0.0  ?  ?  ?  ?  ?  .   1209  HOH B   H2     1
+ATOM   3690 O   O    . HOH  B ?  1210 .     9.7397     1.1225    18.5791  0.0  0.0  ?  ?  ?  ?  ?  .   1210  HOH B    O     1
+ATOM   3691 H   H1   . HOH  B ?  1210 .     9.8616     0.4972    19.2935  0.0  0.0  ?  ?  ?  ?  ?  .   1210  HOH B   H1     1
+ATOM   3692 H   H2   . HOH  B ?  1210 .    10.6198     1.4501    18.3941  0.0  0.0  ?  ?  ?  ?  ?  .   1210  HOH B   H2     1
+ATOM   3693 O   O    . HOH  B ?  1211 .     9.8089    -4.8577    14.1486  0.0  0.0  ?  ?  ?  ?  ?  .   1211  HOH B    O     1
+ATOM   3694 H   H1   . HOH  B ?  1211 .     9.0673    -5.2510    13.6885  0.0  0.0  ?  ?  ?  ?  ?  .   1211  HOH B   H1     1
+ATOM   3695 H   H2   . HOH  B ?  1211 .    10.2499    -4.3281    13.4843  0.0  0.0  ?  ?  ?  ?  ?  .   1211  HOH B   H2     1
+ATOM   3696 O   O    . HOH  B ?  1212 .    12.6764     7.4631    21.9034  0.0  0.0  ?  ?  ?  ?  ?  .   1212  HOH B    O     1
+ATOM   3697 H   H1   . HOH  B ?  1212 .    11.9799     7.6522    21.2746  0.0  0.0  ?  ?  ?  ?  ?  .   1212  HOH B   H1     1
+ATOM   3698 H   H2   . HOH  B ?  1212 .    12.2712     7.6023    22.7593  0.0  0.0  ?  ?  ?  ?  ?  .   1212  HOH B   H2     1
+ATOM   3699 O   O    . HOH  B ?  1213 .    12.1462    -7.4402    28.5793  0.0  0.0  ?  ?  ?  ?  ?  .   1213  HOH B    O     1
+ATOM   3700 H   H1   . HOH  B ?  1213 .    11.9186    -7.8708    27.7552  0.0  0.0  ?  ?  ?  ?  ?  .   1213  HOH B   H1     1
+ATOM   3701 H   H2   . HOH  B ?  1213 .    12.4979    -6.5897    28.3165  0.0  0.0  ?  ?  ?  ?  ?  .   1213  HOH B   H2     1
+ATOM   3702 O   O    . HOH  B ?  1214 .    12.5987    -2.1903    15.3475  0.0  0.0  ?  ?  ?  ?  ?  .   1214  HOH B    O     1
+ATOM   3703 H   H1   . HOH  B ?  1214 .    12.9218    -1.5731    16.0040  0.0  0.0  ?  ?  ?  ?  ?  .   1214  HOH B   H1     1
+ATOM   3704 H   H2   . HOH  B ?  1214 .    11.8986    -1.7174    14.8976  0.0  0.0  ?  ?  ?  ?  ?  .   1214  HOH B   H2     1
+ATOM   3705 O   O    . HOH  B ?  1215 .    10.3300    -2.5063    25.2824  0.0  0.0  ?  ?  ?  ?  ?  .   1215  HOH B    O     1
+ATOM   3706 H   H1   . HOH  B ?  1215 .    11.0567    -1.8902    25.1898  0.0  0.0  ?  ?  ?  ?  ?  .   1215  HOH B   H1     1
+ATOM   3707 H   H2   . HOH  B ?  1215 .    10.2732    -2.6707    26.2236  0.0  0.0  ?  ?  ?  ?  ?  .   1215  HOH B   H2     1
+ATOM   3708 O   O    . HOH  B ?  1216 .    13.3195     6.6301    27.8845  0.0  0.0  ?  ?  ?  ?  ?  .   1216  HOH B    O     1
+ATOM   3709 H   H1   . HOH  B ?  1216 .    12.5323     7.1468    27.7123  0.0  0.0  ?  ?  ?  ?  ?  .   1216  HOH B   H1     1
+ATOM   3710 H   H2   . HOH  B ?  1216 .    13.3329     6.5229    28.8355  0.0  0.0  ?  ?  ?  ?  ?  .   1216  HOH B   H2     1
+ATOM   3711 O   O    . HOH  B ?  1217 .    11.7387    -3.8979    20.8717  0.0  0.0  ?  ?  ?  ?  ?  .   1217  HOH B    O     1
+ATOM   3712 H   H1   . HOH  B ?  1217 .    10.8217    -3.8022    21.1290  0.0  0.0  ?  ?  ?  ?  ?  .   1217  HOH B   H1     1
+ATOM   3713 H   H2   . HOH  B ?  1217 .    11.9605    -3.0632    20.4590  0.0  0.0  ?  ?  ?  ?  ?  .   1217  HOH B   H2     1
+ATOM   3714 O   O    . HOH  B ?  1218 .    10.4727     8.0235    14.1290  0.0  0.0  ?  ?  ?  ?  ?  .   1218  HOH B    O     1
+ATOM   3715 H   H1   . HOH  B ?  1218 .    11.2841     7.7092    14.5279  0.0  0.0  ?  ?  ?  ?  ?  .   1218  HOH B   H1     1
+ATOM   3716 H   H2   . HOH  B ?  1218 .    10.2253     8.7837    14.6554  0.0  0.0  ?  ?  ?  ?  ?  .   1218  HOH B   H2     1
+ATOM   3717 O   O    . HOH  B ?  1219 .    14.3829    -0.3650     8.1139  0.0  0.0  ?  ?  ?  ?  ?  .   1219  HOH B    O     1
+ATOM   3718 H   H1   . HOH  B ?  1219 .    13.7481     0.2612     8.4618  0.0  0.0  ?  ?  ?  ?  ?  .   1219  HOH B   H1     1
+ATOM   3719 H   H2   . HOH  B ?  1219 .    14.9498    -0.5703     8.8573  0.0  0.0  ?  ?  ?  ?  ?  .   1219  HOH B   H2     1
+ATOM   3720 O   O    . HOH  B ?  1220 .    10.1525     0.7198    10.2330  0.0  0.0  ?  ?  ?  ?  ?  .   1220  HOH B    O     1
+ATOM   3721 H   H1   . HOH  B ?  1220 .     9.3772     1.2650    10.0998  0.0  0.0  ?  ?  ?  ?  ?  .   1220  HOH B   H1     1
+ATOM   3722 H   H2   . HOH  B ?  1220 .     9.8041    -0.1554    10.4031  0.0  0.0  ?  ?  ?  ?  ?  .   1220  HOH B   H2     1
+ATOM   3723 O   O    . HOH  B ?  1221 .    11.0136     1.2270    12.7566  0.0  0.0  ?  ?  ?  ?  ?  .   1221  HOH B    O     1
+ATOM   3724 H   H1   . HOH  B ?  1221 .    10.7793     1.0236    11.8511  0.0  0.0  ?  ?  ?  ?  ?  .   1221  HOH B   H1     1
+ATOM   3725 H   H2   . HOH  B ?  1221 .    10.9810     0.3836    13.2082  0.0  0.0  ?  ?  ?  ?  ?  .   1221  HOH B   H2     1
+ATOM   3726 O   O    . HOH  B ?  1222 .    12.8764     4.5025    34.3552  0.0  0.0  ?  ?  ?  ?  ?  .   1222  HOH B    O     1
+ATOM   3727 H   H1   . HOH  B ?  1222 .    12.9807     4.5641    33.4057  0.0  0.0  ?  ?  ?  ?  ?  .   1222  HOH B   H1     1
+ATOM   3728 H   H2   . HOH  B ?  1222 .    13.7576     4.3214    34.6822  0.0  0.0  ?  ?  ?  ?  ?  .   1222  HOH B   H2     1
+ATOM   3729 O   O    . HOH  B ?  1223 .    11.3891     1.8742    33.3581  0.0  0.0  ?  ?  ?  ?  ?  .   1223  HOH B    O     1
+ATOM   3730 H   H1   . HOH  B ?  1223 .    11.5323     2.0367    34.2905  0.0  0.0  ?  ?  ?  ?  ?  .   1223  HOH B   H1     1
+ATOM   3731 H   H2   . HOH  B ?  1223 .    11.6556     2.6873    32.9291  0.0  0.0  ?  ?  ?  ?  ?  .   1223  HOH B   H2     1
+ATOM   3732 O   O    . HOH  B ?  1224 .    10.0211    -6.3030    32.8406  0.0  0.0  ?  ?  ?  ?  ?  .   1224  HOH B    O     1
+ATOM   3733 H   H1   . HOH  B ?  1224 .    10.1937    -6.9852    32.1917  0.0  0.0  ?  ?  ?  ?  ?  .   1224  HOH B   H1     1
+ATOM   3734 H   H2   . HOH  B ?  1224 .    10.0424    -5.4864    32.3417  0.0  0.0  ?  ?  ?  ?  ?  .   1224  HOH B   H2     1
+ATOM   3735 O   O    . HOH  B ?  1225 .    13.2326    -0.3469    28.9989  0.0  0.0  ?  ?  ?  ?  ?  .   1225  HOH B    O     1
+ATOM   3736 H   H1   . HOH  B ?  1225 .    12.9706     0.3221    28.3664  0.0  0.0  ?  ?  ?  ?  ?  .   1225  HOH B   H1     1
+ATOM   3737 H   H2   . HOH  B ?  1225 .    13.3776     0.1359    29.8126  0.0  0.0  ?  ?  ?  ?  ?  .   1225  HOH B   H2     1
+ATOM   3738 O   O    . HOH  B ?  1226 .    11.6400    -2.4826    29.7541  0.0  0.0  ?  ?  ?  ?  ?  .   1226  HOH B    O     1
+ATOM   3739 H   H1   . HOH  B ?  1226 .    12.2758    -1.8406    29.4380  0.0  0.0  ?  ?  ?  ?  ?  .   1226  HOH B   H1     1
+ATOM   3740 H   H2   . HOH  B ?  1226 .    11.1046    -2.6876    28.9876  0.0  0.0  ?  ?  ?  ?  ?  .   1226  HOH B   H2     1
+ATOM   3741 O   O    . HOH  B ?  1227 .    13.5675     6.0603    30.5901  0.0  0.0  ?  ?  ?  ?  ?  .   1227  HOH B    O     1
+ATOM   3742 H   H1   . HOH  B ?  1227 .    12.9774     5.3593    30.8668  0.0  0.0  ?  ?  ?  ?  ?  .   1227  HOH B   H1     1
+ATOM   3743 H   H2   . HOH  B ?  1227 .    14.4451     5.7065    30.7351  0.0  0.0  ?  ?  ?  ?  ?  .   1227  HOH B   H2     1
+ATOM   3744 O   O    . HOH  B ?  1228 .    10.5294    -6.0193    10.7676  0.0  0.0  ?  ?  ?  ?  ?  .   1228  HOH B    O     1
+ATOM   3745 H   H1   . HOH  B ?  1228 .    10.1051    -6.2340     9.9368  0.0  0.0  ?  ?  ?  ?  ?  .   1228  HOH B   H1     1
+ATOM   3746 H   H2   . HOH  B ?  1228 .    10.7607    -6.8678    11.1453  0.0  0.0  ?  ?  ?  ?  ?  .   1228  HOH B   H2     1
+ATOM   3747 O   O    . HOH  B ?  1229 .    11.1572    -6.0184    35.4423  0.0  0.0  ?  ?  ?  ?  ?  .   1229  HOH B    O     1
+ATOM   3748 H   H1   . HOH  B ?  1229 .    11.8045    -5.3571    35.1975  0.0  0.0  ?  ?  ?  ?  ?  .   1229  HOH B   H1     1
+ATOM   3749 H   H2   . HOH  B ?  1229 .    10.7266    -6.2490    34.6191  0.0  0.0  ?  ?  ?  ?  ?  .   1229  HOH B   H2     1
+ATOM   3750 O   O    . HOH  B ?  1230 .    12.3205     3.7144    31.3770  0.0  0.0  ?  ?  ?  ?  ?  .   1230  HOH B    O     1
+ATOM   3751 H   H1   . HOH  B ?  1230 .    11.5446     3.6178    30.8248  0.0  0.0  ?  ?  ?  ?  ?  .   1230  HOH B   H1     1
+ATOM   3752 H   H2   . HOH  B ?  1230 .    12.8370     2.9271    31.2049  0.0  0.0  ?  ?  ?  ?  ?  .   1230  HOH B   H2     1
+ATOM   3753 O   O    . HOH  B ?  1231 .     9.6661    -4.1159    31.0631  0.0  0.0  ?  ?  ?  ?  ?  .   1231  HOH B    O     1
+ATOM   3754 H   H1   . HOH  B ?  1231 .    10.4459    -3.7456    30.6495  0.0  0.0  ?  ?  ?  ?  ?  .   1231  HOH B   H1     1
+ATOM   3755 H   H2   . HOH  B ?  1231 .     9.2713    -3.3808    31.5322  0.0  0.0  ?  ?  ?  ?  ?  .   1231  HOH B   H2     1
+ATOM   3756 O   O    . HOH  B ?  1232 .     9.9707    -0.8290    20.4982  0.0  0.0  ?  ?  ?  ?  ?  .   1232  HOH B    O     1
+ATOM   3757 H   H1   . HOH  B ?  1232 .     9.3082    -0.9351    21.1810  0.0  0.0  ?  ?  ?  ?  ?  .   1232  HOH B   H1     1
+ATOM   3758 H   H2   . HOH  B ?  1232 .     9.7786    -1.5230    19.8676  0.0  0.0  ?  ?  ?  ?  ?  .   1232  HOH B   H2     1
+ATOM   3759 O   O    . HOH  B ?  1233 .    13.1269     5.4524    24.2520  0.0  0.0  ?  ?  ?  ?  ?  .   1233  HOH B    O     1
+ATOM   3760 H   H1   . HOH  B ?  1233 .    12.9282     6.3757    24.4078  0.0  0.0  ?  ?  ?  ?  ?  .   1233  HOH B   H1     1
+ATOM   3761 H   H2   . HOH  B ?  1233 .    12.3270     5.0967    23.8648  0.0  0.0  ?  ?  ?  ?  ?  .   1233  HOH B   H2     1
+ATOM   3762 O   O    . HOH  B ?  1234 .    10.3712    -2.7839    33.8390  0.0  0.0  ?  ?  ?  ?  ?  .   1234  HOH B    O     1
+ATOM   3763 H   H1   . HOH  B ?  1234 .    10.8364    -2.1027    33.3534  0.0  0.0  ?  ?  ?  ?  ?  .   1234  HOH B   H1     1
+ATOM   3764 H   H2   . HOH  B ?  1234 .    11.0645    -3.3225    34.2207  0.0  0.0  ?  ?  ?  ?  ?  .   1234  HOH B   H2     1
+ATOM   3765 O   O    . HOH  B ?  1235 .    13.3557     4.1400    26.6394  0.0  0.0  ?  ?  ?  ?  ?  .   1235  HOH B    O     1
+ATOM   3766 H   H1   . HOH  B ?  1235 .    13.2380     4.9456    27.1429  0.0  0.0  ?  ?  ?  ?  ?  .   1235  HOH B   H1     1
+ATOM   3767 H   H2   . HOH  B ?  1235 .    13.3288     4.4223    25.7252  0.0  0.0  ?  ?  ?  ?  ?  .   1235  HOH B   H2     1
+ATOM   3768 O   O    . HOH  B ?  1236 .    10.1071     3.2763    29.7864  0.0  0.0  ?  ?  ?  ?  ?  .   1236  HOH B    O     1
+ATOM   3769 H   H1   . HOH  B ?  1236 .     9.3706     2.9729    30.3172  0.0  0.0  ?  ?  ?  ?  ?  .   1236  HOH B   H1     1
+ATOM   3770 H   H2   . HOH  B ?  1236 .    10.0034     2.8223    28.9502  0.0  0.0  ?  ?  ?  ?  ?  .   1236  HOH B   H2     1
+ATOM   3771 O   O    . HOH  B ?  1237 .    12.3997     1.5653    27.1640  0.0  0.0  ?  ?  ?  ?  ?  .   1237  HOH B    O     1
+ATOM   3772 H   H1   . HOH  B ?  1237 .    12.8513     2.3887    26.9790  0.0  0.0  ?  ?  ?  ?  ?  .   1237  HOH B   H1     1
+ATOM   3773 H   H2   . HOH  B ?  1237 .    11.4725     1.8015    27.1936  0.0  0.0  ?  ?  ?  ?  ?  .   1237  HOH B   H2     1
+ATOM   3774 O   O    . HOH  B ?  1238 .    12.9078    -2.3216     6.8470  0.0  0.0  ?  ?  ?  ?  ?  .   1238  HOH B    O     1
+ATOM   3775 H   H1   . HOH  B ?  1238 .    13.4618    -1.6100     7.1679  0.0  0.0  ?  ?  ?  ?  ?  .   1238  HOH B   H1     1
+ATOM   3776 H   H2   . HOH  B ?  1238 .    13.1484    -3.0749     7.3863  0.0  0.0  ?  ?  ?  ?  ?  .   1238  HOH B   H2     1
+ATOM   3777 O   O    . HOH  B ?  1239 .    14.1733    -4.7355    21.8937  0.0  0.0  ?  ?  ?  ?  ?  .   1239  HOH B    O     1
+ATOM   3778 H   H1   . HOH  B ?  1239 .    14.1149    -5.6132    21.5162  0.0  0.0  ?  ?  ?  ?  ?  .   1239  HOH B   H1     1
+ATOM   3779 H   H2   . HOH  B ?  1239 .    13.3479    -4.3151    21.6523  0.0  0.0  ?  ?  ?  ?  ?  .   1239  HOH B   H2     1
+ATOM   3780 O   O    . HOH  B ?  1240 .    11.0090    18.5677    28.6045  0.0  0.0  ?  ?  ?  ?  ?  .   1240  HOH B    O     1
+ATOM   3781 H   H1   . HOH  B ?  1240 .    10.6065    17.7027    28.5277  0.0  0.0  ?  ?  ?  ?  ?  .   1240  HOH B   H1     1
+ATOM   3782 H   H2   . HOH  B ?  1240 .    11.2989    18.7772    27.7166  0.0  0.0  ?  ?  ?  ?  ?  .   1240  HOH B   H2     1
+ATOM   3783 O   O    . HOH  B ?  1241 .    10.8868    -7.4953    23.6901  0.0  0.0  ?  ?  ?  ?  ?  .   1241  HOH B    O     1
+ATOM   3784 H   H1   . HOH  B ?  1241 .    10.1282    -7.9774    23.3609  0.0  0.0  ?  ?  ?  ?  ?  .   1241  HOH B   H1     1
+ATOM   3785 H   H2   . HOH  B ?  1241 .    10.5718    -6.5981    23.7999  0.0  0.0  ?  ?  ?  ?  ?  .   1241  HOH B   H2     1
+ATOM   3786 O   O    . HOH  B ?  1242 .    10.9314    14.4439    20.7875  0.0  0.0  ?  ?  ?  ?  ?  .   1242  HOH B    O     1
+ATOM   3787 H   H1   . HOH  B ?  1242 .    10.7430    13.5115    20.6807  0.0  0.0  ?  ?  ?  ?  ?  .   1242  HOH B   H1     1
+ATOM   3788 H   H2   . HOH  B ?  1242 .    11.1537    14.7463    19.9070  0.0  0.0  ?  ?  ?  ?  ?  .   1242  HOH B   H2     1
+ATOM   3789 O   O    . HOH  B ?  1243 .    11.4557    19.2241    25.8682  0.0  0.0  ?  ?  ?  ?  ?  .   1243  HOH B    O     1
+ATOM   3790 H   H1   . HOH  B ?  1243 .    11.7965    18.3933    25.5366  0.0  0.0  ?  ?  ?  ?  ?  .   1243  HOH B   H1     1
+ATOM   3791 H   H2   . HOH  B ?  1243 .    10.5340    19.2255    25.6101  0.0  0.0  ?  ?  ?  ?  ?  .   1243  HOH B   H2     1
+ATOM   3792 O   O    . HOH  B ?  1244 .    10.6958     7.8125    27.1819  0.0  0.0  ?  ?  ?  ?  ?  .   1244  HOH B    O     1
+ATOM   3793 H   H1   . HOH  B ?  1244 .     9.8691     8.2109    26.9098  0.0  0.0  ?  ?  ?  ?  ?  .   1244  HOH B   H1     1
+ATOM   3794 H   H2   . HOH  B ?  1244 .    10.4442     6.9661    27.5514  0.0  0.0  ?  ?  ?  ?  ?  .   1244  HOH B   H2     1
+ATOM   3795 O   O    . HOH  B ?  1245 .    10.7488    16.9262    11.3985  0.0  0.0  ?  ?  ?  ?  ?  .   1245  HOH B    O     1
+ATOM   3796 H   H1   . HOH  B ?  1245 .    11.0799    16.8553    10.5032  0.0  0.0  ?  ?  ?  ?  ?  .   1245  HOH B   H1     1
+ATOM   3797 H   H2   . HOH  B ?  1245 .    10.9189    17.8351    11.6459  0.0  0.0  ?  ?  ?  ?  ?  .   1245  HOH B   H2     1
+ATOM   3798 O   O    . HOH  B ?  1246 .    12.0838    12.0491    28.3951  0.0  0.0  ?  ?  ?  ?  ?  .   1246  HOH B    O     1
+ATOM   3799 H   H1   . HOH  B ?  1246 .    12.1394    12.5784    27.5996  0.0  0.0  ?  ?  ?  ?  ?  .   1246  HOH B   H1     1
+ATOM   3800 H   H2   . HOH  B ?  1246 .    12.1640    12.6807    29.1098  0.0  0.0  ?  ?  ?  ?  ?  .   1246  HOH B   H2     1
+ATOM   3801 O   O    . HOH  B ?  1247 .    12.7128    15.0094    22.8957  0.0  0.0  ?  ?  ?  ?  ?  .   1247  HOH B    O     1
+ATOM   3802 H   H1   . HOH  B ?  1247 .    12.0567    14.6497    22.2987  0.0  0.0  ?  ?  ?  ?  ?  .   1247  HOH B   H1     1
+ATOM   3803 H   H2   . HOH  B ?  1247 .    13.0570    15.7773    22.4396  0.0  0.0  ?  ?  ?  ?  ?  .   1247  HOH B   H2     1
+ATOM   3804 O   O    . HOH  B ?  1248 .    11.5133    12.9316    35.0061  0.0  0.0  ?  ?  ?  ?  ?  .   1248  HOH B    O     1
+ATOM   3805 H   H1   . HOH  B ?  1248 .    11.0445    12.1264    35.2255  0.0  0.0  ?  ?  ?  ?  ?  .   1248  HOH B   H1     1
+ATOM   3806 H   H2   . HOH  B ?  1248 .    12.4344    12.6729    34.9779  0.0  0.0  ?  ?  ?  ?  ?  .   1248  HOH B   H2     1
+ATOM   3807 O   O    . HOH  B ?  1249 .     9.7385     5.5364    28.2107  0.0  0.0  ?  ?  ?  ?  ?  .   1249  HOH B    O     1
+ATOM   3808 H   H1   . HOH  B ?  1249 .    10.0067     4.8483    28.8197  0.0  0.0  ?  ?  ?  ?  ?  .   1249  HOH B   H1     1
+ATOM   3809 H   H2   . HOH  B ?  1249 .     8.9104     5.2245    27.8458  0.0  0.0  ?  ?  ?  ?  ?  .   1249  HOH B   H2     1
+ATOM   3810 O   O    . HOH  B ?  1250 .    13.5582    16.4193    18.8806  0.0  0.0  ?  ?  ?  ?  ?  .   1250  HOH B    O     1
+ATOM   3811 H   H1   . HOH  B ?  1250 .    12.7113    16.1170    18.5527  0.0  0.0  ?  ?  ?  ?  ?  .   1250  HOH B   H1     1
+ATOM   3812 H   H2   . HOH  B ?  1250 .    13.9707    16.8411    18.1269  0.0  0.0  ?  ?  ?  ?  ?  .   1250  HOH B   H2     1
+ATOM   3813 O   O    . HOH  B ?  1251 .    10.0302    14.2756    10.8515  0.0  0.0  ?  ?  ?  ?  ?  .   1251  HOH B    O     1
+ATOM   3814 H   H1   . HOH  B ?  1251 .    10.9115    14.1362    10.5051  0.0  0.0  ?  ?  ?  ?  ?  .   1251  HOH B   H1     1
+ATOM   3815 H   H2   . HOH  B ?  1251 .    10.0168    15.1973    11.1096  0.0  0.0  ?  ?  ?  ?  ?  .   1251  HOH B   H2     1
+ATOM   3816 O   O    . HOH  B ?  1252 .    10.1677    12.7652    25.1143  0.0  0.0  ?  ?  ?  ?  ?  .   1252  HOH B    O     1
+ATOM   3817 H   H1   . HOH  B ?  1252 .    10.9236    13.1429    25.5640  0.0  0.0  ?  ?  ?  ?  ?  .   1252  HOH B   H1     1
+ATOM   3818 H   H2   . HOH  B ?  1252 .     9.6296    13.5195    24.8744  0.0  0.0  ?  ?  ?  ?  ?  .   1252  HOH B   H2     1
+ATOM   3819 O   O    . HOH  B ?  1253 .    10.6566    19.8636    16.8866  0.0  0.0  ?  ?  ?  ?  ?  .   1253  HOH B    O     1
+ATOM   3820 H   H1   . HOH  B ?  1253 .    10.9436    19.1769    16.2847  0.0  0.0  ?  ?  ?  ?  ?  .   1253  HOH B   H1     1
+ATOM   3821 H   H2   . HOH  B ?  1253 .     9.7123    19.7311    16.9692  0.0  0.0  ?  ?  ?  ?  ?  .   1253  HOH B   H2     1
+ATOM   3822 O   O    . HOH  B ?  1254 .     9.6456   -10.8633    12.4189  0.0  0.0  ?  ?  ?  ?  ?  .   1254  HOH B    O     1
+ATOM   3823 H   H1   . HOH  B ?  1254 .     9.2660   -10.9096    11.5415  0.0  0.0  ?  ?  ?  ?  ?  .   1254  HOH B   H1     1
+ATOM   3824 H   H2   . HOH  B ?  1254 .    10.0665   -11.7139    12.5436  0.0  0.0  ?  ?  ?  ?  ?  .   1254  HOH B   H2     1
+ATOM   3825 O   O    . HOH  B ?  1255 .    10.1111    12.6884    15.1602  0.0  0.0  ?  ?  ?  ?  ?  .   1255  HOH B    O     1
+ATOM   3826 H   H1   . HOH  B ?  1255 .     9.5456    12.8465    14.4042  0.0  0.0  ?  ?  ?  ?  ?  .   1255  HOH B   H1     1
+ATOM   3827 H   H2   . HOH  B ?  1255 .     9.6187    13.0343    15.9046  0.0  0.0  ?  ?  ?  ?  ?  .   1255  HOH B   H2     1
+ATOM   3828 O   O    . HOH  B ?  1256 .    13.0428     8.7258    31.3779  0.0  0.0  ?  ?  ?  ?  ?  .   1256  HOH B    O     1
+ATOM   3829 H   H1   . HOH  B ?  1256 .    13.2039     7.8133    31.1376  0.0  0.0  ?  ?  ?  ?  ?  .   1256  HOH B   H1     1
+ATOM   3830 H   H2   . HOH  B ?  1256 .    12.4284     9.0434    30.7163  0.0  0.0  ?  ?  ?  ?  ?  .   1256  HOH B   H2     1
+ATOM   3831 O   O    . HOH  B ?  1257 .    12.0414    14.1200    30.2365  0.0  0.0  ?  ?  ?  ?  ?  .   1257  HOH B    O     1
+ATOM   3832 H   H1   . HOH  B ?  1257 .    12.8870    14.5599    30.1487  0.0  0.0  ?  ?  ?  ?  ?  .   1257  HOH B   H1     1
+ATOM   3833 H   H2   . HOH  B ?  1257 .    11.7712    14.2970    31.1375  0.0  0.0  ?  ?  ?  ?  ?  .   1257  HOH B   H2     1
+ATOM   3834 O   O    . HOH  B ?  1258 .    12.4839    -9.9499     7.7393  0.0  0.0  ?  ?  ?  ?  ?  .   1258  HOH B    O     1
+ATOM   3835 H   H1   . HOH  B ?  1258 .    11.9688    -9.2420     7.3522  0.0  0.0  ?  ?  ?  ?  ?  .   1258  HOH B   H1     1
+ATOM   3836 H   H2   . HOH  B ?  1258 .    12.6609    -9.6567     8.6332  0.0  0.0  ?  ?  ?  ?  ?  .   1258  HOH B   H2     1
+ATOM   3837 O   O    . HOH  B ?  1259 .    12.2620    18.5600    31.0810  0.0  0.0  ?  ?  ?  ?  ?  .   1259  HOH B    O     1
+ATOM   3838 H   H1   . HOH  B ?  1259 .    11.9053    18.5895    30.1932  0.0  0.0  ?  ?  ?  ?  ?  .   1259  HOH B   H1     1
+ATOM   3839 H   H2   . HOH  B ?  1259 .    12.6768    19.4142    31.2014  0.0  0.0  ?  ?  ?  ?  ?  .   1259  HOH B   H2     1
+ATOM   3840 O   O    . HOH  B ?  1260 .    12.4256     9.6758     7.1072  0.0  0.0  ?  ?  ?  ?  ?  .   1260  HOH B    O     1
+ATOM   3841 H   H1   . HOH  B ?  1260 .    12.2614     9.9474     8.0103  0.0  0.0  ?  ?  ?  ?  ?  .   1260  HOH B   H1     1
+ATOM   3842 H   H2   . HOH  B ?  1260 .    11.5953     9.8281     6.6561  0.0  0.0  ?  ?  ?  ?  ?  .   1260  HOH B   H2     1
+ATOM   3843 O   O    . HOH  B ?  1261 .    11.5588    -8.5864    26.2033  0.0  0.0  ?  ?  ?  ?  ?  .   1261  HOH B    O     1
+ATOM   3844 H   H1   . HOH  B ?  1261 .    11.4454    -8.1832    25.3427  0.0  0.0  ?  ?  ?  ?  ?  .   1261  HOH B   H1     1
+ATOM   3845 H   H2   . HOH  B ?  1261 .    11.3925    -9.5175    26.0559  0.0  0.0  ?  ?  ?  ?  ?  .   1261  HOH B   H2     1
+ATOM   3846 O   O    . HOH  B ?  1262 .    11.9128    -5.5292     6.4171  0.0  0.0  ?  ?  ?  ?  ?  .   1262  HOH B    O     1
+ATOM   3847 H   H1   . HOH  B ?  1262 .    12.0204    -4.9067     5.6980  0.0  0.0  ?  ?  ?  ?  ?  .   1262  HOH B   H1     1
+ATOM   3848 H   H2   . HOH  B ?  1262 .    12.4735    -5.1894     7.1146  0.0  0.0  ?  ?  ?  ?  ?  .   1262  HOH B   H2     1
+ATOM   3849 O   O    . HOH  B ?  1263 .    13.8202    14.5758    33.0353  0.0  0.0  ?  ?  ?  ?  ?  .   1263  HOH B    O     1
+ATOM   3850 H   H1   . HOH  B ?  1263 .    12.8666    14.6510    33.0000  0.0  0.0  ?  ?  ?  ?  ?  .   1263  HOH B   H1     1
+ATOM   3851 H   H2   . HOH  B ?  1263 .    13.9802    13.8087    33.5850  0.0  0.0  ?  ?  ?  ?  ?  .   1263  HOH B   H2     1
+ATOM   3852 O   O    . HOH  B ?  1264 .    12.6661     7.3492    37.5531  0.0  0.0  ?  ?  ?  ?  ?  .   1264  HOH B    O     1
+ATOM   3853 H   H1   . HOH  B ?  1264 .    12.6564     8.1733    37.0663  0.0  0.0  ?  ?  ?  ?  ?  .   1264  HOH B   H1     1
+ATOM   3854 H   H2   . HOH  B ?  1264 .    13.5608     7.0233    37.4554  0.0  0.0  ?  ?  ?  ?  ?  .   1264  HOH B   H2     1
+ATOM   3855 O   O    . HOH  B ?  1265 .    12.5704     1.3502    39.6392  0.0  0.0  ?  ?  ?  ?  ?  .   1265  HOH B    O     1
+ATOM   3856 H   H1   . HOH  B ?  1265 .    11.9311     1.3755    40.3512  0.0  0.0  ?  ?  ?  ?  ?  .   1265  HOH B   H1     1
+ATOM   3857 H   H2   . HOH  B ?  1265 .    12.3999     2.1460    39.1353  0.0  0.0  ?  ?  ?  ?  ?  .   1265  HOH B   H2     1
+ATOM   3858 O   O    . HOH  B ?  1266 .    11.0688    17.2706    38.1054  0.0  0.0  ?  ?  ?  ?  ?  .   1266  HOH B    O     1
+ATOM   3859 H   H1   . HOH  B ?  1266 .    11.3874    18.0405    37.6343  0.0  0.0  ?  ?  ?  ?  ?  .   1266  HOH B   H1     1
+ATOM   3860 H   H2   . HOH  B ?  1266 .    10.9763    16.5978    37.4308  0.0  0.0  ?  ?  ?  ?  ?  .   1266  HOH B   H2     1
+ATOM   3861 O   O    . HOH  B ?  1267 .     9.8543    10.1545    40.9278  0.0  0.0  ?  ?  ?  ?  ?  .   1267  HOH B    O     1
+ATOM   3862 H   H1   . HOH  B ?  1267 .     9.5309     9.3600    40.5030  0.0  0.0  ?  ?  ?  ?  ?  .   1267  HOH B   H1     1
+ATOM   3863 H   H2   . HOH  B ?  1267 .     9.1448    10.4194    41.5133  0.0  0.0  ?  ?  ?  ?  ?  .   1267  HOH B   H2     1
+ATOM   3864 O   O    . HOH  B ?  1268 .    14.3423     4.3035    40.0691  0.0  0.0  ?  ?  ?  ?  ?  .   1268  HOH B    O     1
+ATOM   3865 H   H1   . HOH  B ?  1268 .    14.6919     5.1474    40.3551  0.0  0.0  ?  ?  ?  ?  ?  .   1268  HOH B   H1     1
+ATOM   3866 H   H2   . HOH  B ?  1268 .    14.2101     3.8115    40.8795  0.0  0.0  ?  ?  ?  ?  ?  .   1268  HOH B   H2     1
+ATOM   3867 O   O    . HOH  B ?  1269 .    11.1376     6.2983    39.5475  0.0  0.0  ?  ?  ?  ?  ?  .   1269  HOH B    O     1
+ATOM   3868 H   H1   . HOH  B ?  1269 .    11.5930     6.4317    40.3788  0.0  0.0  ?  ?  ?  ?  ?  .   1269  HOH B   H1     1
+ATOM   3869 H   H2   . HOH  B ?  1269 .    11.6929     6.7292    38.8978  0.0  0.0  ?  ?  ?  ?  ?  .   1269  HOH B   H2     1
+ATOM   3870 O   O    . HOH  B ?  1270 .    12.1011     3.8431    38.5290  0.0  0.0  ?  ?  ?  ?  ?  .   1270  HOH B    O     1
+ATOM   3871 H   H1   . HOH  B ?  1270 .    11.5137     4.5379    38.8264  0.0  0.0  ?  ?  ?  ?  ?  .   1270  HOH B   H1     1
+ATOM   3872 H   H2   . HOH  B ?  1270 .    12.9469     4.0596    38.9216  0.0  0.0  ?  ?  ?  ?  ?  .   1270  HOH B   H2     1
+ATOM   3873 O   O    . HOH  B ?  1271 .    14.4122   -11.8855    42.2751  0.0  0.0  ?  ?  ?  ?  ?  .   1271  HOH B    O     1
+ATOM   3874 H   H1   . HOH  B ?  1271 .    15.1750   -11.3943    41.9701  0.0  0.0  ?  ?  ?  ?  ?  .   1271  HOH B   H1     1
+ATOM   3875 H   H2   . HOH  B ?  1271 .    13.7133   -11.2338    42.3299  0.0  0.0  ?  ?  ?  ?  ?  .   1271  HOH B   H2     1
+ATOM   3876 O   O    . HOH  B ?  1272 .    10.8431    15.3711    36.0804  0.0  0.0  ?  ?  ?  ?  ?  .   1272  HOH B    O     1
+ATOM   3877 H   H1   . HOH  B ?  1272 .    11.2962    16.0354    35.5611  0.0  0.0  ?  ?  ?  ?  ?  .   1272  HOH B   H1     1
+ATOM   3878 H   H2   . HOH  B ?  1272 .    11.1965    14.5388    35.7664  0.0  0.0  ?  ?  ?  ?  ?  .   1272  HOH B   H2     1
+ATOM   3879 O   O    . HOH  B ?  1273 .    12.3990    -3.6420    39.1341  0.0  0.0  ?  ?  ?  ?  ?  .   1273  HOH B    O     1
+ATOM   3880 H   H1   . HOH  B ?  1273 .    13.2349    -3.9143    38.7557  0.0  0.0  ?  ?  ?  ?  ?  .   1273  HOH B   H1     1
+ATOM   3881 H   H2   . HOH  B ?  1273 .    12.6380    -3.0207    39.8219  0.0  0.0  ?  ?  ?  ?  ?  .   1273  HOH B   H2     1
+ATOM   3882 O   O    . HOH  B ?  1274 .    10.7110    12.4016    39.6434  0.0  0.0  ?  ?  ?  ?  ?  .   1274  HOH B    O     1
+ATOM   3883 H   H1   . HOH  B ?  1274 .    11.6649    12.3306    39.6075  0.0  0.0  ?  ?  ?  ?  ?  .   1274  HOH B   H1     1
+ATOM   3884 H   H2   . HOH  B ?  1274 .    10.4303    11.6229    40.1241  0.0  0.0  ?  ?  ?  ?  ?  .   1274  HOH B   H2     1
+ATOM   3885 O   O    . HOH  B ?  1275 .     9.9589    -7.6626    38.7983  0.0  0.0  ?  ?  ?  ?  ?  .   1275  HOH B    O     1
+ATOM   3886 H   H1   . HOH  B ?  1275 .    10.0400    -6.7257    38.6197  0.0  0.0  ?  ?  ?  ?  ?  .   1275  HOH B   H1     1
+ATOM   3887 H   H2   . HOH  B ?  1275 .     9.0373    -7.8599    38.6312  0.0  0.0  ?  ?  ?  ?  ?  .   1275  HOH B   H2     1
+ATOM   3888 O   O    . HOH  B ?  1276 .    13.8994    -0.7506    38.0554  0.0  0.0  ?  ?  ?  ?  ?  .   1276  HOH B    O     1
+ATOM   3889 H   H1   . HOH  B ?  1276 .    13.2011    -0.1522    38.3208  0.0  0.0  ?  ?  ?  ?  ?  .   1276  HOH B   H1     1
+ATOM   3890 H   H2   . HOH  B ?  1276 .    14.6192    -0.5615    38.6574  0.0  0.0  ?  ?  ?  ?  ?  .   1276  HOH B   H2     1
+ATOM   3891 O   O    . HOH  B ?  1277 .    10.5857     1.5578    41.5496  0.0  0.0  ?  ?  ?  ?  ?  .   1277  HOH B    O     1
+ATOM   3892 H   H1   . HOH  B ?  1277 .     9.7166     1.7276    41.1862  0.0  0.0  ?  ?  ?  ?  ?  .   1277  HOH B   H1     1
+ATOM   3893 H   H2   . HOH  B ?  1277 .    10.5504     0.6464    41.8401  0.0  0.0  ?  ?  ?  ?  ?  .   1277  HOH B   H2     1
+ATOM   3894 O   O    . HOH  B ?  1278 .    10.9563    -8.0030    41.3269  0.0  0.0  ?  ?  ?  ?  ?  .   1278  HOH B    O     1
+ATOM   3895 H   H1   . HOH  B ?  1278 .    10.5872    -8.1172    40.4512  0.0  0.0  ?  ?  ?  ?  ?  .   1278  HOH B   H1     1
+ATOM   3896 H   H2   . HOH  B ?  1278 .    11.3905    -7.1505    41.2951  0.0  0.0  ?  ?  ?  ?  ?  .   1278  HOH B   H2     1
+ATOM   3897 O   O    . HOH  B ?  1279 .    14.4125    -2.1401    35.7472  0.0  0.0  ?  ?  ?  ?  ?  .   1279  HOH B    O     1
+ATOM   3898 H   H1   . HOH  B ?  1279 .    14.1811    -1.6114    36.5109  0.0  0.0  ?  ?  ?  ?  ?  .   1279  HOH B   H1     1
+ATOM   3899 H   H2   . HOH  B ?  1279 .    15.2234    -2.5824    35.9982  0.0  0.0  ?  ?  ?  ?  ?  .   1279  HOH B   H2     1
+ATOM   3900 O   O    . HOH  B ?  1280 .    12.4284    16.1638    40.2066  0.0  0.0  ?  ?  ?  ?  ?  .   1280  HOH B    O     1
+ATOM   3901 H   H1   . HOH  B ?  1280 .    12.0208    16.5982    39.4573  0.0  0.0  ?  ?  ?  ?  ?  .   1280  HOH B   H1     1
+ATOM   3902 H   H2   . HOH  B ?  1280 .    12.7593    16.8801    40.7485  0.0  0.0  ?  ?  ?  ?  ?  .   1280  HOH B   H2     1
+ATOM   3903 O   O    . HOH  B ?  1281 .     9.9403    14.9117    40.5118  0.0  0.0  ?  ?  ?  ?  ?  .   1281  HOH B    O     1
+ATOM   3904 H   H1   . HOH  B ?  1281 .    10.1139    14.0351    40.1689  0.0  0.0  ?  ?  ?  ?  ?  .   1281  HOH B   H1     1
+ATOM   3905 H   H2   . HOH  B ?  1281 .    10.8010    15.3287    40.5517  0.0  0.0  ?  ?  ?  ?  ?  .   1281  HOH B   H2     1
+ATOM   3906 O   O    . HOH  B ?  1282 .    12.1471    -7.9706    37.1505  0.0  0.0  ?  ?  ?  ?  ?  .   1282  HOH B    O     1
+ATOM   3907 H   H1   . HOH  B ?  1282 .    11.8919    -7.2980    36.5192  0.0  0.0  ?  ?  ?  ?  ?  .   1282  HOH B   H1     1
+ATOM   3908 H   H2   . HOH  B ?  1282 .    11.4341    -7.9833    37.7891  0.0  0.0  ?  ?  ?  ?  ?  .   1282  HOH B   H2     1
+ATOM   3909 O   O    . HOH  B ?  1283 .    12.6638     9.4896    35.8825  0.0  0.0  ?  ?  ?  ?  ?  .   1283  HOH B    O     1
+ATOM   3910 H   H1   . HOH  B ?  1283 .    11.8483     9.9310    35.6451  0.0  0.0  ?  ?  ?  ?  ?  .   1283  HOH B   H1     1
+ATOM   3911 H   H2   . HOH  B ?  1283 .    13.2168     9.5729    35.1056  0.0  0.0  ?  ?  ?  ?  ?  .   1283  HOH B   H2     1
+ATOM   3912 O   O    . HOH  B ?  1284 .    10.2978    -5.0845    37.9290  0.0  0.0  ?  ?  ?  ?  ?  .   1284  HOH B    O     1
+ATOM   3913 H   H1   . HOH  B ?  1284 .    10.5189    -5.3107    37.0256  0.0  0.0  ?  ?  ?  ?  ?  .   1284  HOH B   H1     1
+ATOM   3914 H   H2   . HOH  B ?  1284 .    11.0648    -4.6120    38.2527  0.0  0.0  ?  ?  ?  ?  ?  .   1284  HOH B   H2     1
+ATOM   3915 O   O    . HOH  B ?  1285 .    12.1201    21.4637    24.1815  0.0  0.0  ?  ?  ?  ?  ?  .   1285  HOH B    O     1
+ATOM   3916 H   H1   . HOH  B ?  1285 .    11.9407    21.2377    23.2688  0.0  0.0  ?  ?  ?  ?  ?  .   1285  HOH B   H1     1
+ATOM   3917 H   H2   . HOH  B ?  1285 .    12.0081    20.6416    24.6588  0.0  0.0  ?  ?  ?  ?  ?  .   1285  HOH B   H2     1
+ATOM   3918 O   O    . HOH  B ?  1286 .    13.7528    21.4199    20.1925  0.0  0.0  ?  ?  ?  ?  ?  .   1286  HOH B    O     1
+ATOM   3919 H   H1   . HOH  B ?  1286 .    13.7503    22.1684    19.5958  0.0  0.0  ?  ?  ?  ?  ?  .   1286  HOH B   H1     1
+ATOM   3920 H   H2   . HOH  B ?  1286 .    14.6740    21.1678    20.2572  0.0  0.0  ?  ?  ?  ?  ?  .   1286  HOH B   H2     1
+ATOM   3921 O   O    . HOH  B ?  1287 .    10.1827    21.0018    19.3944  0.0  0.0  ?  ?  ?  ?  ?  .   1287  HOH B    O     1
+ATOM   3922 H   H1   . HOH  B ?  1287 .    10.4971    20.5133    18.6336  0.0  0.0  ?  ?  ?  ?  ?  .   1287  HOH B   H1     1
+ATOM   3923 H   H2   . HOH  B ?  1287 .    10.4551    21.9044    19.2293  0.0  0.0  ?  ?  ?  ?  ?  .   1287  HOH B   H2     1
+ATOM   3924 O   O    . HOH  B ?  1288 .    12.2415    21.9564    16.2715  0.0  0.0  ?  ?  ?  ?  ?  .   1288  HOH B    O     1
+ATOM   3925 H   H1   . HOH  B ?  1288 .    11.5770    22.5914    16.0041  0.0  0.0  ?  ?  ?  ?  ?  .   1288  HOH B   H1     1
+ATOM   3926 H   H2   . HOH  B ?  1288 .    11.7423    21.1839    16.5366  0.0  0.0  ?  ?  ?  ?  ?  .   1288  HOH B   H2     1
+ATOM   3927 O   O    . HOH  B ?  1289 .    11.6529    20.6366    21.6490  0.0  0.0  ?  ?  ?  ?  ?  .   1289  HOH B    O     1
+ATOM   3928 H   H1   . HOH  B ?  1289 .    11.0026    20.7285    20.9526  0.0  0.0  ?  ?  ?  ?  ?  .   1289  HOH B   H1     1
+ATOM   3929 H   H2   . HOH  B ?  1289 .    12.4817    20.8808    21.2372  0.0  0.0  ?  ?  ?  ?  ?  .   1289  HOH B   H2     1
+ATOM   3930 O   O    . HOH  B ?  1290 .    13.4158    20.9528    31.4755  0.0  0.0  ?  ?  ?  ?  ?  .   1290  HOH B    O     1
+ATOM   3931 H   H1   . HOH  B ?  1290 .    14.1291    21.4074    31.9237  0.0  0.0  ?  ?  ?  ?  ?  .   1290  HOH B   H1     1
+ATOM   3932 H   H2   . HOH  B ?  1290 .    13.0422    21.6112    30.8898  0.0  0.0  ?  ?  ?  ?  ?  .   1290  HOH B   H2     1
+ATOM   3933 O   O    . HOH  B ?  1291 .    11.8787    19.4864    36.6966  0.0  0.0  ?  ?  ?  ?  ?  .   1291  HOH B    O     1
+ATOM   3934 H   H1   . HOH  B ?  1291 .    12.3888    20.1448    37.1684  0.0  0.0  ?  ?  ?  ?  ?  .   1291  HOH B   H1     1
+ATOM   3935 H   H2   . HOH  B ?  1291 .    11.0968    19.9539    36.4026  0.0  0.0  ?  ?  ?  ?  ?  .   1291  HOH B   H2     1
+ATOM   3936 O   O    . HOH  B ?  1292 .     9.9987    22.3542    31.1471  0.0  0.0  ?  ?  ?  ?  ?  .   1292  HOH B    O     1
+ATOM   3937 H   H1   . HOH  B ?  1292 .     9.6308    21.6094    30.6716  0.0  0.0  ?  ?  ?  ?  ?  .   1292  HOH B   H1     1
+ATOM   3938 H   H2   . HOH  B ?  1292 .    10.8579    22.4927    30.7485  0.0  0.0  ?  ?  ?  ?  ?  .   1292  HOH B   H2     1
+ATOM   3939 O   O    . HOH  B ?  1293 .    10.6702    23.6009    18.7916  0.0  0.0  ?  ?  ?  ?  ?  .   1293  HOH B    O     1
+ATOM   3940 H   H1   . HOH  B ?  1293 .    10.3186    23.7382    17.9120  0.0  0.0  ?  ?  ?  ?  ?  .   1293  HOH B   H1     1
+ATOM   3941 H   H2   . HOH  B ?  1293 .    10.1320    24.1572    19.3547  0.0  0.0  ?  ?  ?  ?  ?  .   1293  HOH B   H2     1
+ATOM   3942 O   O    . HOH  B ?  1294 .    10.3073    18.1322    32.9610  0.0  0.0  ?  ?  ?  ?  ?  .   1294  HOH B    O     1
+ATOM   3943 H   H1   . HOH  B ?  1294 .    10.9421    18.3955    32.2947  0.0  0.0  ?  ?  ?  ?  ?  .   1294  HOH B   H1     1
+ATOM   3944 H   H2   . HOH  B ?  1294 .    10.8418    17.8387    33.6989  0.0  0.0  ?  ?  ?  ?  ?  .   1294  HOH B   H2     1
+ATOM   3945 O   O    . HOH  B ?  1295 .    11.6510    19.5203    12.0421  0.0  0.0  ?  ?  ?  ?  ?  .   1295  HOH B    O     1
+ATOM   3946 H   H1   . HOH  B ?  1295 .    11.9321    20.0095    11.2689  0.0  0.0  ?  ?  ?  ?  ?  .   1295  HOH B   H1     1
+ATOM   3947 H   H2   . HOH  B ?  1295 .    12.4372    19.4558    12.5842  0.0  0.0  ?  ?  ?  ?  ?  .   1295  HOH B   H2     1
+ATOM   3948 O   O    . HOH  B ?  1296 .     8.8553    22.9741     7.6468  0.0  0.0  ?  ?  ?  ?  ?  .   1296  HOH B    O     1
+ATOM   3949 H   H1   . HOH  B ?  1296 .     9.6569    22.8111     7.1497  0.0  0.0  ?  ?  ?  ?  ?  .   1296  HOH B   H1     1
+ATOM   3950 H   H2   . HOH  B ?  1296 .     8.2075    22.3874     7.2566  0.0  0.0  ?  ?  ?  ?  ?  .   1296  HOH B   H2     1
+ATOM   3951 O   O    . HOH  B ?  1297 .    12.3336    22.7715    29.8022  0.0  0.0  ?  ?  ?  ?  ?  .   1297  HOH B    O     1
+ATOM   3952 H   H1   . HOH  B ?  1297 .    12.3097    22.4510    28.9005  0.0  0.0  ?  ?  ?  ?  ?  .   1297  HOH B   H1     1
+ATOM   3953 H   H2   . HOH  B ?  1297 .    12.7733    23.6197    29.7439  0.0  0.0  ?  ?  ?  ?  ?  .   1297  HOH B   H2     1
+ATOM   3954 O   O    . HOH  B ?  1298 .    10.8290    23.5104    25.5429  0.0  0.0  ?  ?  ?  ?  ?  .   1298  HOH B    O     1
+ATOM   3955 H   H1   . HOH  B ?  1298 .    11.2425    22.9475    24.8884  0.0  0.0  ?  ?  ?  ?  ?  .   1298  HOH B   H1     1
+ATOM   3956 H   H2   . HOH  B ?  1298 .     9.9284    23.6143    25.2356  0.0  0.0  ?  ?  ?  ?  ?  .   1298  HOH B   H2     1
+ATOM   3957 O   O    . HOH  B ?  1299 .     9.2382    19.1208    13.2835  0.0  0.0  ?  ?  ?  ?  ?  .   1299  HOH B    O     1
+ATOM   3958 H   H1   . HOH  B ?  1299 .    10.0042    19.4440    12.8091  0.0  0.0  ?  ?  ?  ?  ?  .   1299  HOH B   H1     1
+ATOM   3959 H   H2   . HOH  B ?  1299 .     9.6006    18.6739    14.0484  0.0  0.0  ?  ?  ?  ?  ?  .   1299  HOH B   H2     1
+ATOM   3960 O   O    . HOH  B ?  1300 .    13.0582    20.7837     6.2946  0.0  0.0  ?  ?  ?  ?  ?  .   1300  HOH B    O     1
+ATOM   3961 H   H1   . HOH  B ?  1300 .    13.6779    21.3934     6.6951  0.0  0.0  ?  ?  ?  ?  ?  .   1300  HOH B   H1     1
+ATOM   3962 H   H2   . HOH  B ?  1300 .    12.2168    21.2387     6.3303  0.0  0.0  ?  ?  ?  ?  ?  .   1300  HOH B   H2     1
+ATOM   3963 O   O    . HOH  B ?  1301 .    12.1926    21.7476    27.2601  0.0  0.0  ?  ?  ?  ?  ?  .   1301  HOH B    O     1
+ATOM   3964 H   H1   . HOH  B ?  1301 .    11.7448    22.4188    26.7451  0.0  0.0  ?  ?  ?  ?  ?  .   1301  HOH B   H1     1
+ATOM   3965 H   H2   . HOH  B ?  1301 .    11.9430    20.9213    26.8465  0.0  0.0  ?  ?  ?  ?  ?  .   1301  HOH B   H2     1
+ATOM   3966 O   O    . HOH  B ?  1302 .    13.3917    18.1463    41.8446  0.0  0.0  ?  ?  ?  ?  ?  .   1302  HOH B    O     1
+ATOM   3967 H   H1   . HOH  B ?  1302 .    14.2897    18.1905    42.1733  0.0  0.0  ?  ?  ?  ?  ?  .   1302  HOH B   H1     1
+ATOM   3968 H   H2   . HOH  B ?  1302 .    13.2169    19.0240    41.5052  0.0  0.0  ?  ?  ?  ?  ?  .   1302  HOH B   H2     1
+ATOM   3969 O   O    . HOH  B ?  1303 .    10.6668    23.0564    38.1748  0.0  0.0  ?  ?  ?  ?  ?  .   1303  HOH B    O     1
+ATOM   3970 H   H1   . HOH  B ?  1303 .    10.8078    23.5864    37.3903  0.0  0.0  ?  ?  ?  ?  ?  .   1303  HOH B   H1     1
+ATOM   3971 H   H2   . HOH  B ?  1303 .     9.7555    22.7705    38.1107  0.0  0.0  ?  ?  ?  ?  ?  .   1303  HOH B   H2     1
+ATOM   3972 O   O    . HOH  B ?  1304 .    13.0052    21.5039    38.2464  0.0  0.0  ?  ?  ?  ?  ?  .   1304  HOH B    O     1
+ATOM   3973 H   H1   . HOH  B ?  1304 .    12.2371    22.0740    38.2817  0.0  0.0  ?  ?  ?  ?  ?  .   1304  HOH B   H1     1
+ATOM   3974 H   H2   . HOH  B ?  1304 .    13.1040    21.1786    39.1412  0.0  0.0  ?  ?  ?  ?  ?  .   1304  HOH B   H2     1
diff --git a/protons/tests/cli-tests/prep-cli/1D.xml b/protons/tests/cli-tests/prep-cli/1D.xml
new file mode 100644
index 0000000..f60c00f
--- /dev/null
+++ b/protons/tests/cli-tests/prep-cli/1D.xml
@@ -0,0 +1,179 @@
+<ForceField>
+  <Residues>
+    <Residue name="FD3">
+      <Atom name="C65" type="ca" charge="-0.0863"/>
+      <Atom name="C66" type="ca" charge="-0.0781"/>
+      <Atom name="C64" type="ca" charge="-0.06"/>
+      <Atom name="C63" type="ca" charge="-0.1032"/>
+      <Atom name="C62" type="ca" charge="-0.0712"/>
+      <Atom name="C61" type="ca" charge="-0.2336"/>
+      <Atom name="C25" type="ce" charge="0.5264"/>
+      <Atom name="N43" type="nh" charge="-0.4753"/>
+      <Atom name="N54" type="nh" charge="-0.4594"/>
+      <Atom name="C34" type="c3" charge="-0.0495"/>
+      <Atom name="C31" type="c3" charge="0.2155"/>
+      <Atom name="C35" type="c" charge="0.6407"/>
+      <Atom name="O36" type="o" charge="-0.529"/>
+      <Atom name="N81" type="n" charge="-0.5155"/>
+      <Atom name="C71" type="c3" charge="0.0763"/>
+      <Atom name="C72" type="c3" charge="0.0801"/>
+      <Atom name="C74" type="c3" charge="0.0801"/>
+      <Atom name="C75" type="c3" charge="0.0763"/>
+      <Atom name="N40" type="n4" charge="-0.7582"/>
+      <Atom name="N29" type="n3" charge="-0.8874"/>
+      <Atom name="S12" type="sy" charge="1.5258"/>
+      <Atom name="O32" type="o" charge="-0.6503"/>
+      <Atom name="O33" type="o" charge="-0.6503"/>
+      <Atom name="C2" type="ca" charge="-0.4442"/>
+      <Atom name="C3" type="ca" charge="-0.0681"/>
+      <Atom name="C4" type="ca" charge="-0.1215"/>
+      <Atom name="C9" type="ca" charge="-0.0768"/>
+      <Atom name="C10" type="ca" charge="0.0208"/>
+      <Atom name="C1" type="ca" charge="0.0636"/>
+      <Atom name="C5" type="ca" charge="-0.1405"/>
+      <Atom name="C6" type="ca" charge="-0.076"/>
+      <Atom name="C7" type="ca" charge="-0.1191"/>
+      <Atom name="C8" type="ca" charge="-0.0956"/>
+      <Atom name="H1" type="ha" charge="0.1314"/>
+      <Atom name="H2" type="ha" charge="0.1916"/>
+      <Atom name="H3" type="ha" charge="0.185"/>
+      <Atom name="H4" type="ha" charge="0.1526"/>
+      <Atom name="H5" type="hn" charge="0.327"/>
+      <Atom name="H6" type="hn" charge="0.327"/>
+      <Atom name="H8" type="hn" charge="0.327"/>
+      <Atom name="H9" type="hc" charge="0.0576"/>
+      <Atom name="H10" type="hc" charge="0.0576"/>
+      <Atom name="H11" type="h1" charge="0.0893"/>
+      <Atom name="H13" type="h1" charge="0.0992"/>
+      <Atom name="H12" type="h1" charge="0.0992"/>
+      <Atom name="H15" type="hx" charge="0.1136"/>
+      <Atom name="H14" type="hx" charge="0.1136"/>
+      <Atom name="H17" type="hx" charge="0.1136"/>
+      <Atom name="H16" type="hx" charge="0.1136"/>
+      <Atom name="H18" type="h1" charge="0.0992"/>
+      <Atom name="H19" type="h1" charge="0.0992"/>
+      <Atom name="H20" type="hn" charge="0.4603"/>
+      <Atom name="H22" type="hn" charge="0.4552"/>
+      <Atom name="H23" type="ha" charge="0.1377"/>
+      <Atom name="H24" type="ha" charge="0.1454"/>
+      <Atom name="H25" type="ha" charge="0.1556"/>
+      <Atom name="H26" type="ha" charge="0.1478"/>
+      <Atom name="H27" type="ha" charge="0.1544"/>
+      <Atom name="H28" type="ha" charge="0.155"/>
+      <Atom name="H29" type="ha" charge="0.1473"/>
+      <Atom name="H7" type="hn" charge="0.327"/>
+      <Atom name="H21" type="hn" charge="0.4603"/>
+      <Bond atomName1="C65" atomName2="C66"/>
+      <Bond atomName1="C64" atomName2="C65"/>
+      <Bond atomName1="C34" atomName2="C65"/>
+      <Bond atomName1="C61" atomName2="C66"/>
+      <Bond atomName1="C66" atomName2="H1"/>
+      <Bond atomName1="C63" atomName2="C64"/>
+      <Bond atomName1="C64" atomName2="H2"/>
+      <Bond atomName1="C62" atomName2="C63"/>
+      <Bond atomName1="C63" atomName2="H3"/>
+      <Bond atomName1="C61" atomName2="C62"/>
+      <Bond atomName1="C62" atomName2="H4"/>
+      <Bond atomName1="C25" atomName2="C61"/>
+      <Bond atomName1="C25" atomName2="N43"/>
+      <Bond atomName1="C25" atomName2="N54"/>
+      <Bond atomName1="H5" atomName2="N43"/>
+      <Bond atomName1="H6" atomName2="N43"/>
+      <Bond atomName1="H8" atomName2="N54"/>
+      <Bond atomName1="H7" atomName2="N54"/>
+      <Bond atomName1="C31" atomName2="C34"/>
+      <Bond atomName1="C34" atomName2="H9"/>
+      <Bond atomName1="C34" atomName2="H10"/>
+      <Bond atomName1="C31" atomName2="C35"/>
+      <Bond atomName1="C31" atomName2="N29"/>
+      <Bond atomName1="C31" atomName2="H11"/>
+      <Bond atomName1="C35" atomName2="O36"/>
+      <Bond atomName1="C35" atomName2="N81"/>
+      <Bond atomName1="C71" atomName2="N81"/>
+      <Bond atomName1="C75" atomName2="N81"/>
+      <Bond atomName1="C71" atomName2="C72"/>
+      <Bond atomName1="C71" atomName2="H13"/>
+      <Bond atomName1="C71" atomName2="H12"/>
+      <Bond atomName1="C72" atomName2="N40"/>
+      <Bond atomName1="C72" atomName2="H15"/>
+      <Bond atomName1="C72" atomName2="H14"/>
+      <Bond atomName1="C74" atomName2="C75"/>
+      <Bond atomName1="C74" atomName2="N40"/>
+      <Bond atomName1="C74" atomName2="H17"/>
+      <Bond atomName1="C74" atomName2="H16"/>
+      <Bond atomName1="C75" atomName2="H18"/>
+      <Bond atomName1="C75" atomName2="H19"/>
+      <Bond atomName1="H20" atomName2="N40"/>
+      <Bond atomName1="H21" atomName2="N40"/>
+      <Bond atomName1="N29" atomName2="S12"/>
+      <Bond atomName1="H22" atomName2="N29"/>
+      <Bond atomName1="O32" atomName2="S12"/>
+      <Bond atomName1="O33" atomName2="S12"/>
+      <Bond atomName1="C2" atomName2="S12"/>
+      <Bond atomName1="C2" atomName2="C3"/>
+      <Bond atomName1="C1" atomName2="C2"/>
+      <Bond atomName1="C3" atomName2="C4"/>
+      <Bond atomName1="C3" atomName2="H23"/>
+      <Bond atomName1="C10" atomName2="C4"/>
+      <Bond atomName1="C4" atomName2="H24"/>
+      <Bond atomName1="C10" atomName2="C9"/>
+      <Bond atomName1="C1" atomName2="C9"/>
+      <Bond atomName1="C8" atomName2="C9"/>
+      <Bond atomName1="C10" atomName2="C5"/>
+      <Bond atomName1="C1" atomName2="H25"/>
+      <Bond atomName1="C5" atomName2="C6"/>
+      <Bond atomName1="C5" atomName2="H26"/>
+      <Bond atomName1="C6" atomName2="C7"/>
+      <Bond atomName1="C6" atomName2="H27"/>
+      <Bond atomName1="C7" atomName2="C8"/>
+      <Bond atomName1="C7" atomName2="H28"/>
+      <Bond atomName1="C8" atomName2="H29"/>
+      <Protons number_of_states="8">
+        <State index="0" log_population="-0.20928808598192242" g_k="0.0" proton_count="2">
+                <Condition pH="7.8" log_population="-0.20928808598192242" temperature_kelvin="298.15"/>
+                <Atom name="C65" type="ca" charge="-0.0863"/><Atom name="C66" type="ca" charge="-0.0781"/><Atom name="C64" type="ca" charge="-0.06"/><Atom name="C63" type="ca" charge="-0.1032"/><Atom name="C62" type="ca" charge="-0.0712"/><Atom name="C61" type="ca" charge="-0.2336"/><Atom name="C25" type="ce" charge="0.5264"/><Atom name="N43" type="nh" charge="-0.4753"/><Atom name="N54" type="nh" charge="-0.4594"/><Atom name="C34" type="c3" charge="-0.0495"/><Atom name="C31" type="c3" charge="0.2155"/><Atom name="C35" type="c" charge="0.6407"/><Atom name="O36" type="o" charge="-0.529"/><Atom name="N81" type="n" charge="-0.5155"/><Atom name="C71" type="c3" charge="0.0763"/><Atom name="C72" type="c3" charge="0.0801"/><Atom name="C74" type="c3" charge="0.0801"/><Atom name="C75" type="c3" charge="0.0763"/><Atom name="N40" type="n4" charge="-0.7582"/><Atom name="N29" type="n3" charge="-0.8874"/><Atom name="S12" type="sy" charge="1.5258"/><Atom name="O32" type="o" charge="-0.6503"/><Atom name="O33" type="o" charge="-0.6503"/><Atom name="C2" type="ca" charge="-0.4442"/><Atom name="C3" type="ca" charge="-0.0681"/><Atom name="C4" type="ca" charge="-0.1215"/><Atom name="C9" type="ca" charge="-0.0768"/><Atom name="C10" type="ca" charge="0.0208"/><Atom name="C1" type="ca" charge="0.0636"/><Atom name="C5" type="ca" charge="-0.1405"/><Atom name="C6" type="ca" charge="-0.076"/><Atom name="C7" type="ca" charge="-0.1191"/><Atom name="C8" type="ca" charge="-0.0956"/><Atom name="H1" type="ha" charge="0.1314"/><Atom name="H2" type="ha" charge="0.1916"/><Atom name="H3" type="ha" charge="0.185"/><Atom name="H4" type="ha" charge="0.1526"/><Atom name="H5" type="hn" charge="0.327"/><Atom name="H6" type="hn" charge="0.327"/><Atom name="H8" type="hn" charge="0.327"/><Atom name="H9" type="hc" charge="0.0576"/><Atom name="H10" type="hc" charge="0.0576"/><Atom name="H11" type="h1" charge="0.0893"/><Atom name="H13" type="h1" charge="0.0992"/><Atom name="H12" type="h1" charge="0.0992"/><Atom name="H15" type="hx" charge="0.1136"/><Atom name="H14" type="hx" charge="0.1136"/><Atom name="H17" type="hx" charge="0.1136"/><Atom name="H16" type="hx" charge="0.1136"/><Atom name="H18" type="h1" charge="0.0992"/><Atom name="H19" type="h1" charge="0.0992"/><Atom name="H20" type="hn" charge="0.4603"/><Atom name="H22" type="hn" charge="0.4552"/><Atom name="H23" type="ha" charge="0.1377"/><Atom name="H24" type="ha" charge="0.1454"/><Atom name="H25" type="ha" charge="0.1556"/><Atom name="H26" type="ha" charge="0.1478"/><Atom name="H27" type="ha" charge="0.1544"/><Atom name="H28" type="ha" charge="0.155"/><Atom name="H29" type="ha" charge="0.1473"/><Atom name="H7" type="hn" charge="0.327"/><Atom name="H21" type="hn" charge="0.4603"/></State>
+        <State index="1" log_population="-1.7617330979671824" g_k="0.0" proton_count="1">
+                <Condition pH="7.8" log_population="-1.7617330979671824" temperature_kelvin="298.15"/>
+                <Atom name="C65" type="ca" charge="-0.0452"/><Atom name="C66" type="ca" charge="-0.0687"/><Atom name="C64" type="ca" charge="-0.0601"/><Atom name="C63" type="ca" charge="-0.115"/><Atom name="C62" type="ca" charge="-0.0813"/><Atom name="C61" type="ca" charge="-0.2323"/><Atom name="C25" type="ce" charge="0.5317"/><Atom name="N43" type="nh" charge="-0.4819"/><Atom name="N54" type="nh" charge="-0.466"/><Atom name="C34" type="c3" charge="-0.0596"/><Atom name="C31" type="c3" charge="0.1866"/><Atom name="C35" type="c" charge="0.6382"/><Atom name="O36" type="o" charge="-0.6161"/><Atom name="N81" type="n" charge="-0.4702"/><Atom name="C71" type="c3" charge="0.0898"/><Atom name="C72" type="c3" charge="0.1516"/><Atom name="C74" type="c3" charge="0.1516"/><Atom name="C75" type="c3" charge="0.0898"/><Atom name="N40" type="n4" charge="-0.8226"/><Atom name="N29" type="n3" charge="-0.9061"/><Atom name="S12" type="sy" charge="1.5241"/><Atom name="O32" type="o" charge="-0.6479"/><Atom name="O33" type="o" charge="-0.6479"/><Atom name="C2" type="ca" charge="-0.4077"/><Atom name="C3" type="ca" charge="-0.0577"/><Atom name="C4" type="ca" charge="-0.1306"/><Atom name="C9" type="ca" charge="-0.0761"/><Atom name="C10" type="ca" charge="0.0125"/><Atom name="C1" type="ca" charge="0.0381"/><Atom name="C5" type="ca" charge="-0.1378"/><Atom name="C6" type="ca" charge="-0.0918"/><Atom name="C7" type="ca" charge="-0.1279"/><Atom name="C8" type="ca" charge="-0.0984"/><Atom name="H1" type="ha" charge="0.1426"/><Atom name="H2" type="ha" charge="0.1652"/><Atom name="H3" type="ha" charge="0.1673"/><Atom name="H4" type="ha" charge="0.1383"/><Atom name="H5" type="hn" charge="0.3232"/><Atom name="H6" type="hn" charge="0.3232"/><Atom name="H8" type="hn" charge="0.3232"/><Atom name="H9" type="hc" charge="0.0823"/><Atom name="H10" type="hc" charge="0.0823"/><Atom name="H11" type="h1" charge="0.0781"/><Atom name="H13" type="h1" charge="0.069"/><Atom name="H12" type="h1" charge="0.069"/><Atom name="H15" type="hx" charge="0.0378"/><Atom name="H14" type="hx" charge="0.0378"/><Atom name="H17" type="hx" charge="0.0378"/><Atom name="H16" type="hx" charge="0.0378"/><Atom name="H18" type="h1" charge="0.069"/><Atom name="H19" type="h1" charge="0.069"/><Atom name="H20" type="hn" charge="0.3775"/><Atom name="H22" type="hn" charge="0.4581"/><Atom name="H23" type="ha" charge="0.1442"/><Atom name="H24" type="ha" charge="0.1429"/><Atom name="H25" type="ha" charge="0.1579"/><Atom name="H26" type="ha" charge="0.1423"/><Atom name="H27" type="ha" charge="0.1447"/><Atom name="H28" type="ha" charge="0.147"/><Atom name="H29" type="ha" charge="0.1441"/><Atom name="H7" type="hn" charge="0.3232"/><Atom name="H21" type="hn" charge="0.0"/></State>
+        <State index="2" log_population="-4.334626309828816" g_k="0.0" proton_count="1">
+                <Condition pH="7.8" log_population="-4.334626309828816" temperature_kelvin="298.15"/>
+                <Atom name="C65" type="ca" charge="-0.0318"/><Atom name="C66" type="ca" charge="-0.086"/><Atom name="C64" type="ca" charge="-0.0334"/><Atom name="C63" type="ca" charge="-0.1182"/><Atom name="C62" type="ca" charge="-0.0867"/><Atom name="C61" type="ca" charge="-0.2494"/><Atom name="C25" type="ce" charge="0.5321"/><Atom name="N43" type="nh" charge="-0.486"/><Atom name="N54" type="nh" charge="-0.4701"/><Atom name="C34" type="c3" charge="-0.0704"/><Atom name="C31" type="c3" charge="0.419"/><Atom name="C35" type="c" charge="0.6155"/><Atom name="O36" type="o" charge="-0.5605"/><Atom name="N81" type="n" charge="-0.5164"/><Atom name="C71" type="c3" charge="0.0823"/><Atom name="C72" type="c3" charge="0.077"/><Atom name="C74" type="c3" charge="0.077"/><Atom name="C75" type="c3" charge="0.0823"/><Atom name="N40" type="n4" charge="-0.7575"/><Atom name="N29" type="n3" charge="-1.0491"/><Atom name="S12" type="sy" charge="1.5717"/><Atom name="O32" type="o" charge="-0.7134"/><Atom name="O33" type="o" charge="-0.7134"/><Atom name="C2" type="ca" charge="-0.2853"/><Atom name="C3" type="ca" charge="-0.0613"/><Atom name="C4" type="ca" charge="-0.1645"/><Atom name="C9" type="ca" charge="-0.0643"/><Atom name="C10" type="ca" charge="-0.0191"/><Atom name="C1" type="ca" charge="-0.0136"/><Atom name="C5" type="ca" charge="-0.1385"/><Atom name="C6" type="ca" charge="-0.1185"/><Atom name="C7" type="ca" charge="-0.142"/><Atom name="C8" type="ca" charge="-0.1041"/><Atom name="H1" type="ha" charge="0.1318"/><Atom name="H2" type="ha" charge="0.1791"/><Atom name="H3" type="ha" charge="0.1702"/><Atom name="H4" type="ha" charge="0.1358"/><Atom name="H5" type="hn" charge="0.3212"/><Atom name="H6" type="hn" charge="0.3212"/><Atom name="H8" type="hn" charge="0.3212"/><Atom name="H9" type="hc" charge="0.0586"/><Atom name="H10" type="hc" charge="0.0586"/><Atom name="H11" type="h1" charge="-0.0482"/><Atom name="H13" type="h1" charge="0.0946"/><Atom name="H12" type="h1" charge="0.0946"/><Atom name="H15" type="hx" charge="0.1024"/><Atom name="H14" type="hx" charge="0.1024"/><Atom name="H17" type="hx" charge="0.1024"/><Atom name="H16" type="hx" charge="0.1024"/><Atom name="H18" type="h1" charge="0.0946"/><Atom name="H19" type="h1" charge="0.0946"/><Atom name="H20" type="hn" charge="0.4467"/><Atom name="H22" type="hn" charge="0.0"/><Atom name="H23" type="ha" charge="0.1249"/><Atom name="H24" type="ha" charge="0.1226"/><Atom name="H25" type="ha" charge="0.1644"/><Atom name="H26" type="ha" charge="0.1283"/><Atom name="H27" type="ha" charge="0.1314"/><Atom name="H28" type="ha" charge="0.1345"/><Atom name="H29" type="ha" charge="0.1388"/><Atom name="H7" type="hn" charge="0.3212"/><Atom name="H21" type="hn" charge="0.4467"/></State>
+        <State index="3" log_population="-6.526412668345948" g_k="0.0" proton_count="0">
+                <Condition pH="7.8" log_population="-6.526412668345948" temperature_kelvin="298.15"/>
+                <Atom name="C65" type="ca" charge="0.0009"/><Atom name="C66" type="ca" charge="-0.0802"/><Atom name="C64" type="ca" charge="-0.053"/><Atom name="C63" type="ca" charge="-0.1239"/><Atom name="C62" type="ca" charge="-0.1045"/><Atom name="C61" type="ca" charge="-0.2488"/><Atom name="C25" type="ce" charge="0.535"/><Atom name="N43" type="nh" charge="-0.4925"/><Atom name="N54" type="nh" charge="-0.4766"/><Atom name="C34" type="c3" charge="-0.1101"/><Atom name="C31" type="c3" charge="0.3564"/><Atom name="C35" type="c" charge="0.6691"/><Atom name="O36" type="o" charge="-0.6632"/><Atom name="N81" type="n" charge="-0.4717"/><Atom name="C71" type="c3" charge="0.0912"/><Atom name="C72" type="c3" charge="0.1481"/><Atom name="C74" type="c3" charge="0.1481"/><Atom name="C75" type="c3" charge="0.0912"/><Atom name="N40" type="n4" charge="-0.8185"/><Atom name="N29" type="n3" charge="-1.0359"/><Atom name="S12" type="sy" charge="1.5379"/><Atom name="O32" type="o" charge="-0.7299"/><Atom name="O33" type="o" charge="-0.7299"/><Atom name="C2" type="ca" charge="-0.2738"/><Atom name="C3" type="ca" charge="-0.0512"/><Atom name="C4" type="ca" charge="-0.1638"/><Atom name="C9" type="ca" charge="-0.063"/><Atom name="C10" type="ca" charge="-0.0137"/><Atom name="C1" type="ca" charge="-0.0182"/><Atom name="C5" type="ca" charge="-0.1317"/><Atom name="C6" type="ca" charge="-0.1253"/><Atom name="C7" type="ca" charge="-0.1487"/><Atom name="C8" type="ca" charge="-0.1009"/><Atom name="H1" type="ha" charge="0.1404"/><Atom name="H2" type="ha" charge="0.1751"/><Atom name="H3" type="ha" charge="0.1526"/><Atom name="H4" type="ha" charge="0.1235"/><Atom name="H5" type="hn" charge="0.318"/><Atom name="H6" type="hn" charge="0.318"/><Atom name="H8" type="hn" charge="0.318"/><Atom name="H9" type="hc" charge="0.0928"/><Atom name="H10" type="hc" charge="0.0928"/><Atom name="H11" type="h1" charge="-0.0323"/><Atom name="H13" type="h1" charge="0.0653"/><Atom name="H12" type="h1" charge="0.0653"/><Atom name="H15" type="hx" charge="0.0259"/><Atom name="H14" type="hx" charge="0.0259"/><Atom name="H17" type="hx" charge="0.0259"/><Atom name="H16" type="hx" charge="0.0259"/><Atom name="H18" type="h1" charge="0.0653"/><Atom name="H19" type="h1" charge="0.0653"/><Atom name="H20" type="hn" charge="0.3571"/><Atom name="H22" type="hn" charge="0.0"/><Atom name="H23" type="ha" charge="0.1294"/><Atom name="H24" type="ha" charge="0.118"/><Atom name="H25" type="ha" charge="0.1597"/><Atom name="H26" type="ha" charge="0.1234"/><Atom name="H27" type="ha" charge="0.1223"/><Atom name="H28" type="ha" charge="0.1255"/><Atom name="H29" type="ha" charge="0.1341"/><Atom name="H7" type="hn" charge="0.318"/><Atom name="H21" type="hn" charge="0.0"/></State>
+        <State index="4" log_population="-6.862455070918535" g_k="0.0" proton_count="1">
+                <Condition pH="7.8" log_population="-6.862455070918535" temperature_kelvin="298.15"/>
+                <Atom name="C65" type="ca" charge="-0.0828"/><Atom name="C66" type="ca" charge="-0.09"/><Atom name="C64" type="ca" charge="-0.1347"/><Atom name="C63" type="ca" charge="-0.128"/><Atom name="C62" type="ca" charge="-0.1076"/><Atom name="C61" type="ca" charge="-0.1493"/><Atom name="C25" type="ce" charge="0.6318"/><Atom name="N43" type="nh" charge="-0.8164"/><Atom name="N54" type="nh" charge="-0.8893"/><Atom name="C34" type="c3" charge="-0.0656"/><Atom name="C31" type="c3" charge="0.1945"/><Atom name="C35" type="c" charge="0.6643"/><Atom name="O36" type="o" charge="-0.5518"/><Atom name="N81" type="n" charge="-0.5041"/><Atom name="C71" type="c3" charge="0.0712"/><Atom name="C72" type="c3" charge="0.0793"/><Atom name="C74" type="c3" charge="0.0793"/><Atom name="C75" type="c3" charge="0.0712"/><Atom name="N40" type="n4" charge="-0.7608"/><Atom name="N29" type="n3" charge="-0.9075"/><Atom name="S12" type="sy" charge="1.5196"/><Atom name="O32" type="o" charge="-0.655"/><Atom name="O33" type="o" charge="-0.655"/><Atom name="C2" type="ca" charge="-0.4261"/><Atom name="C3" type="ca" charge="-0.0603"/><Atom name="C4" type="ca" charge="-0.123"/><Atom name="C9" type="ca" charge="-0.0767"/><Atom name="C10" type="ca" charge="0.0168"/><Atom name="C1" type="ca" charge="0.0408"/><Atom name="C5" type="ca" charge="-0.1362"/><Atom name="C6" type="ca" charge="-0.0859"/><Atom name="C7" type="ca" charge="-0.1236"/><Atom name="C8" type="ca" charge="-0.0987"/><Atom name="H1" type="ha" charge="0.1457"/><Atom name="H2" type="ha" charge="0.1061"/><Atom name="H3" type="ha" charge="0.1295"/><Atom name="H4" type="ha" charge="0.1434"/><Atom name="H5" type="hn" charge="0.3975"/><Atom name="H6" type="hn" charge="0.0"/><Atom name="H8" type="hn" charge="0.3959"/><Atom name="H9" type="hc" charge="0.0859"/><Atom name="H10" type="hc" charge="0.0859"/><Atom name="H11" type="h1" charge="0.0928"/><Atom name="H13" type="h1" charge="0.104"/><Atom name="H12" type="h1" charge="0.104"/><Atom name="H15" type="hx" charge="0.1147"/><Atom name="H14" type="hx" charge="0.1147"/><Atom name="H17" type="hx" charge="0.1147"/><Atom name="H16" type="hx" charge="0.1147"/><Atom name="H18" type="h1" charge="0.104"/><Atom name="H19" type="h1" charge="0.104"/><Atom name="H20" type="hn" charge="0.4538"/><Atom name="H22" type="hn" charge="0.4539"/><Atom name="H23" type="ha" charge="0.15"/><Atom name="H24" type="ha" charge="0.1506"/><Atom name="H25" type="ha" charge="0.1559"/><Atom name="H26" type="ha" charge="0.1467"/><Atom name="H27" type="ha" charge="0.1483"/><Atom name="H28" type="ha" charge="0.1492"/><Atom name="H29" type="ha" charge="0.1437"/><Atom name="H7" type="hn" charge="0.3959"/><Atom name="H21" type="hn" charge="0.4538"/></State>
+        <State index="5" log_population="-6.862455070918535" g_k="0.0" proton_count="1">
+                <Condition pH="7.8" log_population="-6.862455070918535" temperature_kelvin="298.15"/>
+                <Atom name="C65" type="ca" charge="-0.0908"/><Atom name="C66" type="ca" charge="-0.105"/><Atom name="C64" type="ca" charge="-0.1328"/><Atom name="C63" type="ca" charge="-0.1403"/><Atom name="C62" type="ca" charge="-0.0719"/><Atom name="C61" type="ca" charge="-0.1114"/><Atom name="C25" type="ce" charge="0.6497"/><Atom name="N43" type="nh" charge="-0.832"/><Atom name="N54" type="nh" charge="-0.9507"/><Atom name="C34" type="c3" charge="-0.0618"/><Atom name="C31" type="c3" charge="0.1945"/><Atom name="C35" type="c" charge="0.6652"/><Atom name="O36" type="o" charge="-0.5516"/><Atom name="N81" type="n" charge="-0.5035"/><Atom name="C71" type="c3" charge="0.0716"/><Atom name="C72" type="c3" charge="0.0796"/><Atom name="C74" type="c3" charge="0.0796"/><Atom name="C75" type="c3" charge="0.0716"/><Atom name="N40" type="n4" charge="-0.7605"/><Atom name="N29" type="n3" charge="-0.9085"/><Atom name="S12" type="sy" charge="1.5176"/><Atom name="O32" type="o" charge="-0.6544"/><Atom name="O33" type="o" charge="-0.6544"/><Atom name="C2" type="ca" charge="-0.4249"/><Atom name="C3" type="ca" charge="-0.059"/><Atom name="C4" type="ca" charge="-0.1252"/><Atom name="C9" type="ca" charge="-0.077"/><Atom name="C10" type="ca" charge="0.017"/><Atom name="C1" type="ca" charge="0.0414"/><Atom name="C5" type="ca" charge="-0.1368"/><Atom name="C6" type="ca" charge="-0.086"/><Atom name="C7" type="ca" charge="-0.1242"/><Atom name="C8" type="ca" charge="-0.098"/><Atom name="H1" type="ha" charge="0.1367"/><Atom name="H2" type="ha" charge="0.1026"/><Atom name="H3" type="ha" charge="0.1293"/><Atom name="H4" type="ha" charge="0.1744"/><Atom name="H5" type="hn" charge="0.3975"/><Atom name="H6" type="hn" charge="0.0"/><Atom name="H8" type="hn" charge="0.3978"/><Atom name="H9" type="hc" charge="0.0834"/><Atom name="H10" type="hc" charge="0.0834"/><Atom name="H11" type="h1" charge="0.0932"/><Atom name="H13" type="h1" charge="0.1037"/><Atom name="H12" type="h1" charge="0.1037"/><Atom name="H15" type="hx" charge="0.1148"/><Atom name="H14" type="hx" charge="0.1148"/><Atom name="H17" type="hx" charge="0.1148"/><Atom name="H16" type="hx" charge="0.1148"/><Atom name="H18" type="h1" charge="0.1037"/><Atom name="H19" type="h1" charge="0.1037"/><Atom name="H20" type="hn" charge="0.453"/><Atom name="H22" type="hn" charge="0.4542"/><Atom name="H23" type="ha" charge="0.151"/><Atom name="H24" type="ha" charge="0.149"/><Atom name="H25" type="ha" charge="0.1561"/><Atom name="H26" type="ha" charge="0.1456"/><Atom name="H27" type="ha" charge="0.1479"/><Atom name="H28" type="ha" charge="0.1491"/><Atom name="H29" type="ha" charge="0.1438"/><Atom name="H7" type="hn" charge="0.3978"/><Atom name="H21" type="hn" charge="0.453"/></State>
+        <State index="6" log_population="-8.414900082903793" g_k="0.0" proton_count="0">
+                <Condition pH="7.8" log_population="-8.414900082903793" temperature_kelvin="298.15"/>
+                <Atom name="C65" type="ca" charge="-0.092"/><Atom name="C66" type="ca" charge="-0.0937"/><Atom name="C64" type="ca" charge="-0.1108"/><Atom name="C63" type="ca" charge="-0.1208"/><Atom name="C62" type="ca" charge="-0.1135"/><Atom name="C61" type="ca" charge="-0.1674"/><Atom name="C25" type="ce" charge="0.6357"/><Atom name="N43" type="nh" charge="-0.8365"/><Atom name="N54" type="nh" charge="-0.8833"/><Atom name="C34" type="c3" charge="-0.0451"/><Atom name="C31" type="c3" charge="0.1951"/><Atom name="C35" type="c" charge="0.6345"/><Atom name="O36" type="o" charge="-0.6002"/><Atom name="N81" type="n" charge="-0.4765"/><Atom name="C71" type="c3" charge="0.0908"/><Atom name="C72" type="c3" charge="0.1432"/><Atom name="C74" type="c3" charge="0.1432"/><Atom name="C75" type="c3" charge="0.0908"/><Atom name="N40" type="n4" charge="-0.8235"/><Atom name="N29" type="n3" charge="-0.8925"/><Atom name="S12" type="sy" charge="1.5141"/><Atom name="O32" type="o" charge="-0.6521"/><Atom name="O33" type="o" charge="-0.6521"/><Atom name="C2" type="ca" charge="-0.3881"/><Atom name="C3" type="ca" charge="-0.0537"/><Atom name="C4" type="ca" charge="-0.1311"/><Atom name="C9" type="ca" charge="-0.071"/><Atom name="C10" type="ca" charge="0.0124"/><Atom name="C1" type="ca" charge="0.0412"/><Atom name="C5" type="ca" charge="-0.1339"/><Atom name="C6" type="ca" charge="-0.1011"/><Atom name="C7" type="ca" charge="-0.135"/><Atom name="C8" type="ca" charge="-0.0965"/><Atom name="H1" type="ha" charge="0.134"/><Atom name="H2" type="ha" charge="0.1445"/><Atom name="H3" type="ha" charge="0.1427"/><Atom name="H4" type="ha" charge="0.1357"/><Atom name="H5" type="hn" charge="0.3947"/><Atom name="H6" type="hn" charge="0.0"/><Atom name="H8" type="hn" charge="0.3885"/><Atom name="H9" type="hc" charge="0.0664"/><Atom name="H10" type="hc" charge="0.0664"/><Atom name="H11" type="h1" charge="0.0828"/><Atom name="H13" type="h1" charge="0.0628"/><Atom name="H12" type="h1" charge="0.0628"/><Atom name="H15" type="hx" charge="0.0382"/><Atom name="H14" type="hx" charge="0.0382"/><Atom name="H17" type="hx" charge="0.0382"/><Atom name="H16" type="hx" charge="0.0382"/><Atom name="H18" type="h1" charge="0.0628"/><Atom name="H19" type="h1" charge="0.0628"/><Atom name="H20" type="hn" charge="0.3718"/><Atom name="H22" type="hn" charge="0.4581"/><Atom name="H23" type="ha" charge="0.1477"/><Atom name="H24" type="ha" charge="0.1397"/><Atom name="H25" type="ha" charge="0.1513"/><Atom name="H26" type="ha" charge="0.1383"/><Atom name="H27" type="ha" charge="0.1369"/><Atom name="H28" type="ha" charge="0.1382"/><Atom name="H29" type="ha" charge="0.1389"/><Atom name="H7" type="hn" charge="0.3885"/><Atom name="H21" type="hn" charge="0.0"/></State>
+        <State index="7" log_population="-8.414900082903793" g_k="0.0" proton_count="0">
+                <Condition pH="7.8" log_population="-8.414900082903793" temperature_kelvin="298.15"/>
+                <Atom name="C65" type="ca" charge="-0.0991"/><Atom name="C66" type="ca" charge="-0.1093"/><Atom name="C64" type="ca" charge="-0.1101"/><Atom name="C63" type="ca" charge="-0.1322"/><Atom name="C62" type="ca" charge="-0.0776"/><Atom name="C61" type="ca" charge="-0.134"/><Atom name="C25" type="ce" charge="0.6606"/><Atom name="N43" type="nh" charge="-0.8423"/><Atom name="N54" type="nh" charge="-0.9598"/><Atom name="C34" type="c3" charge="-0.0423"/><Atom name="C31" type="c3" charge="0.1956"/><Atom name="C35" type="c" charge="0.6331"/><Atom name="O36" type="o" charge="-0.6044"/><Atom name="N81" type="n" charge="-0.4753"/><Atom name="C71" type="c3" charge="0.091"/><Atom name="C72" type="c3" charge="0.1421"/><Atom name="C74" type="c3" charge="0.1421"/><Atom name="C75" type="c3" charge="0.091"/><Atom name="N40" type="n4" charge="-0.8199"/><Atom name="N29" type="n3" charge="-0.8929"/><Atom name="S12" type="sy" charge="1.5148"/><Atom name="O32" type="o" charge="-0.6513"/><Atom name="O33" type="o" charge="-0.6513"/><Atom name="C2" type="ca" charge="-0.3877"/><Atom name="C3" type="ca" charge="-0.0522"/><Atom name="C4" type="ca" charge="-0.1315"/><Atom name="C9" type="ca" charge="-0.071"/><Atom name="C10" type="ca" charge="0.0124"/><Atom name="C1" type="ca" charge="0.0396"/><Atom name="C5" type="ca" charge="-0.1339"/><Atom name="C6" type="ca" charge="-0.1018"/><Atom name="C7" type="ca" charge="-0.1352"/><Atom name="C8" type="ca" charge="-0.0966"/><Atom name="H1" type="ha" charge="0.1259"/><Atom name="H2" type="ha" charge="0.1405"/><Atom name="H3" type="ha" charge="0.1425"/><Atom name="H4" type="ha" charge="0.1649"/><Atom name="H5" type="hn" charge="0.3844"/><Atom name="H6" type="hn" charge="0.0"/><Atom name="H8" type="hn" charge="0.3973"/><Atom name="H9" type="hc" charge="0.0643"/><Atom name="H10" type="hc" charge="0.0643"/><Atom name="H11" type="h1" charge="0.0842"/><Atom name="H13" type="h1" charge="0.0629"/><Atom name="H12" type="h1" charge="0.0629"/><Atom name="H15" type="hx" charge="0.0385"/><Atom name="H14" type="hx" charge="0.0385"/><Atom name="H17" type="hx" charge="0.0385"/><Atom name="H16" type="hx" charge="0.0385"/><Atom name="H18" type="h1" charge="0.0629"/><Atom name="H19" type="h1" charge="0.0629"/><Atom name="H20" type="hn" charge="0.3694"/><Atom name="H22" type="hn" charge="0.4588"/><Atom name="H23" type="ha" charge="0.1479"/><Atom name="H24" type="ha" charge="0.1397"/><Atom name="H25" type="ha" charge="0.1513"/><Atom name="H26" type="ha" charge="0.1379"/><Atom name="H27" type="ha" charge="0.1364"/><Atom name="H28" type="ha" charge="0.1381"/><Atom name="H29" type="ha" charge="0.1384"/><Atom name="H7" type="hn" charge="0.3973"/><Atom name="H21" type="hn" charge="0.0"/></State>
+      </Protons>
+    </Residue>
+  </Residues>
+  <PeriodicTorsionForce>
+    <Proper type1="ca" type2="ca" type3="ce" type4="nh" periodicity1="2" phase1="3.141592653589793" k1="27.823600000000003"/>
+    <Proper type1="ca" type2="ce" type3="nh" type4="hn" periodicity1="2" phase1="3.141592653589793" k1="2.8242000000000003"/>
+    <Proper type1="nh" type2="ce" type3="nh" type4="hn" periodicity1="2" phase1="3.141592653589793" k1="2.8242000000000003"/>
+    <Improper type1="ca" type2="ca" type3="ca" type4="ha" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="ca" type3="ca" type4="ce" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ce" type2="ca" type3="nh" type4="nh" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="nh" type2="ce" type3="hn" type4="hn" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="c" type2="c3" type3="n" type4="o" periodicity1="2" phase1="3.141592653589793" k1="43.932"/>
+    <Improper type1="n" type2="c" type3="c3" type4="c3" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="ca" type3="ca" type4="sy" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Improper type1="ca" type2="ca" type3="ca" type4="ca" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+    <Proper type1="c3" type2="n2" type3="sy" type4="o" periodicity1="2" phase1="3.141592653589793" k1="27.894728"/>
+    <Proper type1="c3" type2="n2" type3="sy" type4="ca" periodicity1="2" phase1="3.141592653589793" k1="27.894728"/>
+    <Proper type1="ca" type2="ca" type3="ce" type4="n2" periodicity1="2" phase1="3.141592653589793" k1="27.823600000000003"/>
+    <Proper type1="ca" type2="ce" type3="n2" type4="hn" periodicity1="2" phase1="3.141592653589793" k1="17.3636"/>
+    <Proper type1="n2" type2="ce" type3="nh" type4="hn" periodicity1="2" phase1="3.141592653589793" k1="2.8242000000000003"/>
+    <Proper type1="nh" type2="ce" type3="n2" type4="hn" periodicity1="2" phase1="3.141592653589793" k1="17.3636"/>
+    <Improper type1="ce" type2="ca" type3="n2" type4="nh" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
+  </PeriodicTorsionForce>
+</ForceField>
diff --git a/protons/tests/cli-tests/prep-cli/prepare_calibration.json b/protons/tests/cli-tests/prep-cli/prepare_calibration.json
index 4026e80..62cd960 100644
--- a/protons/tests/cli-tests/prep-cli/prepare_calibration.json
+++ b/protons/tests/cli-tests/prep-cli/prepare_calibration.json
@@ -2,11 +2,11 @@
   "_comment": "This script generates a necessary checkpoint file to start a calibration.",
   "input": {
     "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
-    "dir": "{name}-output",
+    "dir": "./",
     "structure": "{name}-water.cif"
   },
   "output": {
-    "dir": "{name}-calibration",
+    "dir": "./output",
     "basename": "{name}"
   },
   "forcefield": {
@@ -34,18 +34,20 @@
       "switching_distance_nm": 0.85,
       "nonbonded_cutoff_nm": 1.0,
       "barostat_interval": 25,
-      "pressure_atm": 1.0
+      "pressure_atm": 1.0,
+      "dispersion_correction": true
     },
     "temperature_k": 300.0,
-    "salt_concentration_molar": 0.150
+    "salt_concentration_molar": 0.150,
+    "neutral_charge_rule": 2
   },
   "integrator": {
     "timestep_fs": 2.0,
-    "constraint_tolerance": 1e-7,
+    "constraint_tolerance": 1.0e-7,
     "collision_rate_per_ps": 1.0
   },
   "preprocessing": {
-    "minimization_tolerance_kjmol": 1e-5,
+    "minimization_tolerance_kjmol": 1.0e-5,
     "minimization_max_iterations": 300,
     "num_thermalization_steps": 100
   },
diff --git a/protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.json b/protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.json
deleted file mode 100644
index a99b369..0000000
--- a/protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.json
+++ /dev/null
@@ -1,51 +0,0 @@
-{
-  "_comment": "This script generates a necessary checkpoint file to start a calibration.",
-  "input": {
-    "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
-    "dir": "{name}-output",
-    "structure": "{name}-vacuum.cif"
-  },
-  "output": {
-    "dir": "{name}-calibration",
-    "basename": "{name}"
-  },
-  "forcefield": {
-    "_comment1": "Standard, included xml files. Don't forget -obc2 files if using implicit.",
-    "default": [
-      "amber10-constph.xml",
-      "gaff.xml",
-      "amber10-constph-obc2.xml",
-      "gaff-obc2.xml"
-    ],
-    "_comment2": "Custom generated xml file (needs to be in input dir.",
-    "user": [
-      "{name}.xml"
-    ]
-  },
-  "format_vars": {
-    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
-    "name": "1D"
-  },
-  "system": {
-    "_comment1": "Systemwide settings, such as temperature, and long range method",
-    "_comment2": "If PME left out, nocutoff is used.",
-    "temperature_k": 300.0
-  },
-  "integrator": {
-    "timestep_fs": 2.0,
-    "constraint_tolerance": 1e-7,
-    "collision_rate_per_ps": 1.0
-  },
-  "preprocessing": {
-    "minimization_tolerance_kjmol": 1e-5,
-    "minimization_max_iterations": 100,
-    "num_thermalization_steps": 10
-  },
-  "SAMS": {
-    "beta": 0.5,
-    "flatness_criterion": 0.15,
-    "sites": "multi",
-    "update_rule": "binary",
-    "min_burn": 200
-  }
-}
diff --git a/protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.yaml b/protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.yaml
new file mode 100644
index 0000000..d7b4545
--- /dev/null
+++ b/protons/tests/cli-tests/prep-cli/prepare_calibration_implicit.yaml
@@ -0,0 +1,42 @@
+---
+#This script generates a necessary checkpoint file to start a calibration.
+input:
+  # Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.
+  dir: "./"
+  structure: "{name}-vacuum.cif"
+output:
+  dir: "./output"
+  basename: "{name}"
+forcefield:
+  # Standard, included xml files. Don't forget -obc2 files if using implicit.
+  default:
+    - amber10-constph.xml
+    - gaff.xml
+    - amber10-constph-obc2.xml
+    - gaff-obc2.xml
+  # Custom generated xml file (needs to be in input dir.
+  user:
+    - "{name}.xml"
+format_vars:
+  # These variables are filled into file names for input and output when you use {} style syntax.
+  name: 1D
+system:
+  # Systemwide settings, such as temperature, and long range method
+  # If PME left out, nocutoff is used.
+  temperature_k: 300
+integrator:
+  timestep_fs: 2
+  constraint_tolerance: 1.0e-07
+  collision_rate_per_ps: 1
+preprocessing:
+  minimization_tolerance_kjmol: 1.0e-05
+  minimization_max_iterations: 100
+  num_thermalization_steps: 10
+SAMS:
+  beta: 0.5
+  flatness_criterion: 0.15
+  sites: multi
+  update_rule: binary
+  min_burn: 200
+  min_slow: 200
+  min_fast: 200
diff --git a/protons/tests/cli-tests/prep-cli/prepare_importance_sampling.json b/protons/tests/cli-tests/prep-cli/prepare_importance_sampling.json
index 230c629..f0c206f 100644
--- a/protons/tests/cli-tests/prep-cli/prepare_importance_sampling.json
+++ b/protons/tests/cli-tests/prep-cli/prepare_importance_sampling.json
@@ -2,11 +2,11 @@
   "_comment": "This script generates a necessary checkpoint file to start a regular constant-pH simulation.",
   "input": {
     "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
-    "dir": "{name}-output",
+    "dir": "./",
     "structure": "{name}-water.cif"
   },
   "output": {
-    "dir": "{name}-simulation",
+    "dir": "./output",
     "basename": "{name}"
   },
   "forcefield": {
@@ -34,10 +34,12 @@
       "switching_distance_nm": 0.85,
       "nonbonded_cutoff_nm": 1.0,
       "barostat_interval": 25,
-      "pressure_atm": 1.0
+      "pressure_atm": 1.0,
+      "dispersion_correction": true
     },
     "temperature_k": 300.0,
-    "salt_concentration_molar": 0.150
+    "salt_concentration_molar": 0.150,
+    "neutral_charge_rule": 2
   },
   "integrator": {
     "timestep_fs": 2.0,
@@ -45,7 +47,7 @@
     "collision_rate_per_ps": 1.0
   },
   "preprocessing": {
-    "minimization_tolerance_kjmol": 1e-5,
+    "minimization_tolerance_kjmol": 1.0e-5,
     "minimization_max_iterations": 30,
     "num_thermalization_steps": 10
   },
diff --git a/protons/tests/cli-tests/prep-cli/prepare_simulation.json b/protons/tests/cli-tests/prep-cli/prepare_simulation.json
index d3752b0..92e8e8f 100644
--- a/protons/tests/cli-tests/prep-cli/prepare_simulation.json
+++ b/protons/tests/cli-tests/prep-cli/prepare_simulation.json
@@ -2,11 +2,11 @@
   "_comment": "This script generates a necessary checkpoint file to start a regular constant-pH simulation.",
   "input": {
     "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
-    "dir": "{name}-output",
+    "dir": "./",
     "structure": "{name}-water.cif"
   },
   "output": {
-    "dir": "{name}-simulation",
+    "dir": "output",
     "basename": "{name}"
   },
   "forcefield": {
@@ -34,10 +34,12 @@
       "switching_distance_nm": 0.85,
       "nonbonded_cutoff_nm": 1.0,
       "barostat_interval": 25,
-      "pressure_atm": 1.0
+      "pressure_atm": 1.0,
+      "dispersion_correction": true
     },
     "temperature_k": 300.0,
-    "salt_concentration_molar": 0.150
+    "salt_concentration_molar": 0.150,
+    "neutral_charge_rule": 1
   },
   "integrator": {
     "timestep_fs": 2.0,
@@ -45,7 +47,7 @@
     "collision_rate_per_ps": 1.0
   },
   "preprocessing": {
-    "minimization_tolerance_kjmol": 1e-5,
+    "minimization_tolerance_kjmol": 1.0e-5,
     "minimization_max_iterations": 30,
     "num_thermalization_steps": 10
   },
diff --git a/protons/tests/cli-tests/prep-cli/prepare_systematic_importance_sampling.json b/protons/tests/cli-tests/prep-cli/prepare_systematic_importance_sampling.json
index 14d3dee..ad5a2e7 100644
--- a/protons/tests/cli-tests/prep-cli/prepare_systematic_importance_sampling.json
+++ b/protons/tests/cli-tests/prep-cli/prepare_systematic_importance_sampling.json
@@ -2,11 +2,11 @@
   "_comment": "This script generates a necessary checkpoint file to start a regular constant-pH simulation.",
   "input": {
     "_comment": "Simulation requires an mmCIF file and a ffxml residue. Please specify the input directory under dir.",
-    "dir": "{name}-output",
-    "structure": "{name}-water.cif"
+    "dir": "./",
+    "structure": "{name}-vacuum.cif"
   },
   "output": {
-    "dir": "{name}-simulation",
+    "dir": "./output",
     "basename": "{name}"
   },
   "forcefield": {
@@ -14,7 +14,8 @@
     "default": [
       "amber10-constph.xml",
       "gaff.xml",
-      "tip3p.xml"
+      "amber10-constph-obc2.xml",
+       "gaff-obc2.xml"
     ],
     "_comment2": "Custom generated xml file (needs to be in input dir.",
     "user": [
@@ -28,16 +29,7 @@
   "system": {
     "_comment1": "Systemwide settings, such as temperature, and long range method",
     "_comment2": "If PME left out, nocutoff is used.",
-    "PME": {
-      "_comment": "Ewald + periodic system settings",
-      "ewald_error_tolerance": 1.0e-5,
-      "switching_distance_nm": 0.85,
-      "nonbonded_cutoff_nm": 1.0,
-      "barostat_interval": 25,
-      "pressure_atm": 1.0
-    },
-    "temperature_k": 300.0,
-    "salt_concentration_molar": 0.150
+    "temperature_k": 300.0
   },
   "integrator": {
     "timestep_fs": 2.0,
diff --git a/protons/tests/test_scripts.py b/protons/tests/test_scripts.py
index ab927dc..8bb8a46 100644
--- a/protons/tests/test_scripts.py
+++ b/protons/tests/test_scripts.py
@@ -45,11 +45,19 @@ def test_from_mae_with_epik(self):
         run_parametrize_ligand.run_parametrize_main(json_input)
 
         # check if output files were produced
-        assert os.path.isfile("1D-7.8-10kT-epik.mae"), "No epik output was produced"
-        assert os.path.isfile("1D.xml"), "No forcefield file was produced"
-        assert os.path.isfile("1D-h.xml"), "No hydrogen definitions file was produced"
-        assert os.path.isfile("1D-vacuum.cif"), "No vacuum system file was produced"
-        assert os.path.isfile("1D-water.cif"), "No water system file was produced"
+        assert os.path.isfile(
+            "output/1D-7.8-10kT-epik.mae"
+        ), "No epik output was produced"
+        assert os.path.isfile("output/1D.xml"), "No forcefield file was produced"
+        assert os.path.isfile(
+            "output/1D-h.xml"
+        ), "No hydrogen definitions file was produced"
+        assert os.path.isfile(
+            "output/1D-vacuum.cif"
+        ), "No vacuum system file was produced"
+        assert os.path.isfile(
+            "output/1D-water.cif"
+        ), "No water system file was produced"
         os.chdir(olddir)
         rmtree(tmpdir)  # clean files
 
@@ -70,10 +78,14 @@ def test_from_smiles_with_epik(self):
         run_parametrize_ligand.run_parametrize_main(json_input)
 
         # check if output files were produced
-        assert os.path.isfile("crizotinib-epik.mae"), "No epik output was produced"
-        assert os.path.isfile("crizotinib.xml"), "No forcefield file was produced"
         assert os.path.isfile(
-            "crizotinib-h.xml"
+            "output/crizotinib-epik.mae"
+        ), "No epik output was produced"
+        assert os.path.isfile(
+            "output/crizotinib.xml"
+        ), "No forcefield file was produced"
+        assert os.path.isfile(
+            "output/crizotinib-h.xml"
         ), "No hydrogen definitions file was produced"
         os.chdir(olddir)
         rmtree(tmpdir)  # clean files
@@ -95,10 +107,16 @@ def test_from_mae_without_epik(self):
         run_parametrize_ligand.run_parametrize_main(json_input)
 
         # check if output files were produced
-        assert os.path.isfile("1D.xml"), "No forcefield file was produced"
-        assert os.path.isfile("1D-h.xml"), "No hydrogen definitions file was produced"
-        assert os.path.isfile("1D-vacuum.cif"), "No vacuum system file was produced"
-        assert os.path.isfile("1D-water.cif"), "No water system file was produced"
+        assert os.path.isfile("output/1D.xml"), "No forcefield file was produced"
+        assert os.path.isfile(
+            "output/1D-h.xml"
+        ), "No hydrogen definitions file was produced"
+        assert os.path.isfile(
+            "output/1D-vacuum.cif"
+        ), "No vacuum system file was produced"
+        assert os.path.isfile(
+            "output/1D-water.cif"
+        ), "No water system file was produced"
         os.chdir(olddir)
         rmtree(tmpdir)  # clean files
 
@@ -118,10 +136,14 @@ def test_dense_omega(self):
         run_parametrize_ligand.run_parametrize_main(json_input)
 
         # check if output files were produced
-        assert os.path.isfile("crizotinib-epik.mae"), "No epik output was produced"
-        assert os.path.isfile("crizotinib.xml"), "No forcefield file was produced"
         assert os.path.isfile(
-            "crizotinib-h.xml"
+            "output/crizotinib-epik.mae"
+        ), "No epik output was produced"
+        assert os.path.isfile(
+            "output/crizotinib.xml"
+        ), "No forcefield file was produced"
+        assert os.path.isfile(
+            "output/crizotinib-h.xml"
         ), "No hydrogen definitions file was produced"
         os.chdir(olddir)
         rmtree(tmpdir)
@@ -129,22 +151,134 @@ def test_dense_omega(self):
 
 @pytest.mark.slowtest
 class TestPreparationScript:
-    input_dir = get_test_data("prep-cli", "cli-tests")
+    top_input_dir = get_test_data("prep-cli", "cli-tests")
+
+    # Example template for ligand file names to copy over
+    trypsin_example = {
+        "water": "1D-water.cif",
+        "vacuum": "1D-vacuum.cif",
+        "xml": "1D.xml",
+    }
 
     def test_prepare_sams(self):
-        assert False
+        """Prepare a SAMS/calibration run."""
+        tmpdir = files_to_tempdir(
+            [
+                os.path.join(TestPreparationScript.top_input_dir, filename)
+                for filename in TestPreparationScript.trypsin_example.values()
+            ]
+        )
+        json_input = "prepare_calibration.json"
+        copy(os.path.join(TestPreparationScript.top_input_dir, json_input), tmpdir)
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform preparation in temp dir
+        run_prep_ffxml.run_prep_ffxml_main(json_input)
+
+        # check if output files were produced
+        assert os.path.isfile(
+            "output/1D-checkpoint-0.xml"
+        ), f"No checkpoint file was produced in {tmpdir}"
+        os.chdir(olddir)
+        rmtree(tmpdir)
 
     def test_prepare_implicit_solvent(self):
-        assert False
+        """Prepare a SAMS/calibration run in implicit solvent."""
+        json_input = "prepare_calibration_implicit.yaml"
+        example = TestPreparationScript.trypsin_example
+        tmpdir = files_to_tempdir(
+            [
+                os.path.join(TestPreparationScript.top_input_dir, filename)
+                for filename in example.values()
+            ]
+        )
+
+        copy(os.path.join(TestPreparationScript.top_input_dir, json_input), tmpdir)
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform preparation in temp dir
+        run_prep_ffxml.run_prep_ffxml_main(json_input)
+
+        # check if output files were produced
+        assert os.path.isfile(
+            "output/1D-checkpoint-0.xml"
+        ), f"No checkpoint file was produced in {tmpdir}"
+        os.chdir(olddir)
+        rmtree(tmpdir)
 
     def test_prepare_equil(self):
-        assert False
+        tmpdir = files_to_tempdir(
+            [
+                os.path.join(TestPreparationScript.top_input_dir, filename)
+                for filename in TestPreparationScript.trypsin_example.values()
+            ]
+        )
+        json_input = "prepare_simulation.json"
+        copy(os.path.join(TestPreparationScript.top_input_dir, json_input), tmpdir)
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform preparation in temp dir
+        run_prep_ffxml.run_prep_ffxml_main(json_input)
+
+        # check if output files were produced
+        assert os.path.isfile(
+            "output/1D-checkpoint-0.xml"
+        ), f"No checkpoint file was produced in {tmpdir}"
+        os.chdir(olddir)
+        rmtree(tmpdir)
 
     def test_prepare_ais(self):
-        assert False
+        json_input = "prepare_importance_sampling.json"
+        example = TestPreparationScript.trypsin_example
+        tmpdir = files_to_tempdir(
+            [
+                os.path.join(TestPreparationScript.top_input_dir, filename)
+                for filename in example.values()
+            ]
+        )
+
+        copy(os.path.join(TestPreparationScript.top_input_dir, json_input), tmpdir)
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform preparation in temp dir
+        run_prep_ffxml.run_prep_ffxml_main(json_input)
 
+        # check if output files were produced
+        assert os.path.isfile(
+            "output/1D-checkpoint-0.xml"
+        ), f"No checkpoint file was produced in {tmpdir}"
+        os.chdir(olddir)
+        rmtree(tmpdir)
+
+    @pytest.mark.slowtest
     def test_prepare_ais_systematic(self):
-        assert False
+        json_input = "prepare_systematic_importance_sampling.json"
+        example = TestPreparationScript.trypsin_example
+        tmpdir = files_to_tempdir(
+            [
+                os.path.join(TestPreparationScript.top_input_dir, filename)
+                for filename in example.values()
+            ]
+        )
+
+        copy(os.path.join(TestPreparationScript.top_input_dir, json_input), tmpdir)
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform preparation in temp dir
+        run_prep_ffxml.run_prep_ffxml_main(json_input)
+
+        # check if output files were produced
+        for index in range(8):
+            assert os.path.isfile(
+                f"output/1D-importance-state-{index}-checkpoint-0.xml"
+            ), f"No checkpoint file was produced in {tmpdir}"
+        os.chdir(olddir)
+        rmtree(tmpdir)
 
 
 class TestRunScript:

From ff96f9c3be73d6d0d52a0f67c1a57fa1bf4a6489 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Fri, 29 Mar 2019 17:49:30 -0400
Subject: [PATCH 12/20] Add simulation supported version of ais and tests

This modifies the drive so that importance sampling can be performed
systematically through all states and by use of the ConstantPHSimulation
class. Tests have been updated to verify that this works as expected.
---
 protons/app/driver.py                         |   268 +-
 protons/app/simulation.py                     |    52 +-
 protons/scripts/run_simulation.py             |    25 +-
 .../run-cli/1D-ais-state-0-checkpoint-0.xml   |  4671 ++
 .../run-cli/1D-ais-state-3-checkpoint-0.xml   |  4671 ++
 .../run-cli/1D-calibration-checkpoint-0.xml   | 47137 ++++++++++++++++
 .../1D-calibration-implicit-checkpoint-0.xml  |  4682 ++
 .../run-cli/1D-equilibrium-checkpoint-0.xml   | 47126 +++++++++++++++
 protons/tests/cli-tests/run-cli/run_ais.json  |    37 +
 ...libration-v1.json => run_calibration.json} |    11 +-
 ...-v1.json => run_calibration_implicit.json} |    18 +-
 .../cli-tests/run-cli/run_equilibrium.json    |    36 +
 protons/tests/test_explicit.py                |    46 +
 protons/tests/test_scripts.py                 |   121 +-
 protons/tests/test_simulation.py              |    91 +-
 15 files changed, 108859 insertions(+), 133 deletions(-)
 create mode 100644 protons/tests/cli-tests/run-cli/1D-ais-state-0-checkpoint-0.xml
 create mode 100644 protons/tests/cli-tests/run-cli/1D-ais-state-3-checkpoint-0.xml
 create mode 100644 protons/tests/cli-tests/run-cli/1D-calibration-checkpoint-0.xml
 create mode 100644 protons/tests/cli-tests/run-cli/1D-calibration-implicit-checkpoint-0.xml
 create mode 100644 protons/tests/cli-tests/run-cli/1D-equilibrium-checkpoint-0.xml
 create mode 100644 protons/tests/cli-tests/run-cli/run_ais.json
 rename protons/tests/cli-tests/run-cli/{run_calibration-v1.json => run_calibration.json} (80%)
 rename protons/tests/cli-tests/run-cli/{run_equilibrium-v1.json => run_calibration_implicit.json} (68%)
 create mode 100644 protons/tests/cli-tests/run-cli/run_equilibrium.json

diff --git a/protons/app/driver.py b/protons/app/driver.py
index ea21967..a692044 100644
--- a/protons/app/driver.py
+++ b/protons/app/driver.py
@@ -34,6 +34,7 @@
 from typing import Dict, List, Optional, Tuple, Any, Callable
 from .integrators import GHMCIntegrator, GBAOABIntegrator
 from enum import Enum
+import itertools
 
 kB = (1.0 * unit.BOLTZMANN_CONSTANT_kB * unit.AVOGADRO_CONSTANT_NA).in_units_of(
     unit.kilojoules_per_mole / unit.kelvin
@@ -1280,6 +1281,7 @@ def __init__(self):
         self._logp_ratio_salt_proposal = None
         self._logp_accept = None
         self._work = None
+        self._changing_groups = None
 
         self._initial_charge = None
         self._initial_states = None
@@ -1291,6 +1293,16 @@ def __init__(self):
 
         return
 
+    @property
+    def changing_groups(self) -> List[int]:
+        """The indices of titration groups that are being updated."""
+        return list(self._changing_groups)
+
+    @changing_groups.setter
+    def changing_groups(self, groups):
+        """Store as a list of int."""
+        self._changing_groups = [int(group) for group in groups]
+
     @property
     def initial_charge(self) -> int:
         """Initial charge of titratable residues."""
@@ -1334,7 +1346,7 @@ def rejected(self, rejected: bool):
     @property
     def initial_states(self) -> np.ndarray:
         """The titration state at the start of the attempt."""
-        return self._initial_states
+        return np.asarray(self._initial_states)
 
     @initial_states.setter
     def initial_states(self, initial_states: np.ndarray):
@@ -1344,7 +1356,7 @@ def initial_states(self, initial_states: np.ndarray):
     @property
     def proposed_states(self) -> np.ndarray:
         """The titration state at the end of the attempt."""
-        return self._proposed_states
+        return np.asarray(self._proposed_states)
 
     @proposed_states.setter
     def proposed_states(self, proposed_states: np.ndarray):
@@ -1911,7 +1923,12 @@ def define_pools(self, dict_of_pools):
 
         self.residue_pools = dict_of_pools
 
-    def update(self, proposal, residue_pool=None, nattempts=1):
+    def update(
+        self,
+        proposal: _StateProposal,
+        residue_pool: Optional[str] = None,
+        nattempts: int = 1,
+    ):
         """
         Perform a number of Monte Carlo update trials for the system protonation/tautomer states of multiple residues.
 
@@ -1995,10 +2012,25 @@ def update(self, proposal, residue_pool=None, nattempts=1):
             # Perform a number of protonation state update trials.
             for attempt in range(nattempts):
                 self._attempt_number = attempt
-                self._attempt_state_change(proposal, residue_pool=residue_pool)
+                attempt_data = self._propose_random_change(proposal, residue_pool)
+                self._perform_attempt(attempt_data)
 
             return
 
+    def calculate_weight_in_state(self, state_combination: List[int]):
+
+        """Perform a mpve to a specified staet."""
+
+        if not self.sampling_method == SamplingMethod.IMPORTANCE:
+            raise NotImplementedError(
+                "This method is only intended for us with systematic importance sampling."
+            )
+
+        attempt_data = self._propose_given_change(state_combination)
+        self._perform_attempt(attempt_data)
+
+        return
+
     def import_gk_values(self, gk_dict: Dict[str, np.ndarray], strict=False):
         """Import precalibrated gk values. Only use this if your simulation settings are exactly the same.
 
@@ -3021,11 +3053,8 @@ def sum_of_gk(self):
             g_total += titration_state.g_k
         return g_total
 
-    def _attempt_state_change(
-        self,
-        proposal: _StateProposal,
-        residue_pool: Optional[str] = None,
-        reject_on_nan: bool = False,
+    def _perform_attempt(
+        self, attempt_data: _TitrationAttemptData, reject_on_nan: bool = False
     ):
         """
         Attempt a single Monte Carlo protonation state change.
@@ -3039,7 +3068,6 @@ def _attempt_state_change(
             Reject proposal if NaN. Not recommended since NaN typically indicates issues with the simulation.
 
         """
-        attempt_data = _TitrationAttemptData()
 
         initial_positions = initial_velocities = initial_box_vectors = None
 
@@ -3054,64 +3082,18 @@ def _attempt_state_change(
                 asNumpy=True
             )
 
-        # Select which titratible residues to update.
-        if residue_pool is None:
-            residue_pool_indices = range(self._get_num_titratable_groups())
-        else:
-            try:
-                residue_pool_indices = self.residue_pools[residue_pool]
-            except KeyError:
-                raise KeyError(
-                    "The residue pool '{}' does not exist.".format(residue_pool)
-                )
-
-        # Compute initial probability of this protonation state. Used in the acceptance test for instantaneous
-        # attempts, and to record potential and kinetic energy.
         log_P_initial, pot1, kin1 = self._compute_log_probability()
 
-        # Store current titration state indices.
-        initial_titration_states = copy.deepcopy(self.titrationStates)
-        final_titration_states, titration_group_indices, logp_ratio_residue_proposal = proposal.propose_states(
-            self, residue_pool_indices
-        )
-        initial_charge = 0
-        final_charge = 0
-        for idx in titration_group_indices:
-            initial_state = initial_titration_states[idx]
-            initial_charge += self.titrationGroups[idx].total_charges[initial_state]
-            final_state = final_titration_states[idx]
-            final_charge += self.titrationGroups[idx].total_charges[final_state]
-
-        attempt_data.initial_charge = initial_charge
-        attempt_data.initial_states = initial_titration_states
-        attempt_data.proposed_charge = final_charge
-        attempt_data.proposed_states = final_titration_states
-        attempt_data.logp_ratio_residue_proposal = logp_ratio_residue_proposal
-
-        proposed_ion_states: Optional[np.ndarray] = None
-        initial_ion_states: Optional[np.ndarray] = None
-        logp_ratio_salt_proposal = 0.0
-
-        if self.swapper is not None:
-            initial_ion_states = copy.deepcopy(self.swapper.stateVector)
-            logp_ratio_salt_proposal, proposed_ion_states, _, _ = self._select_neutralizing_ions(
-                initial_titration_states, final_titration_states
-            )
-
-            attempt_data.initial_ion_states = initial_ion_states
-            attempt_data.proposed_ion_states = proposed_ion_states
-            attempt_data.logp_ratio_salt_proposal = logp_ratio_salt_proposal
-
         try:
             # Compute work for switching to new protonation states.
             # 0 is the shortcut for instantaneous Monte Carlo
             if self.perturbations_per_trial == 0:
                 # Use instantaneous switching.
                 # Dont update ions inside because they were picked already on the outside.
-                for titration_group_index in titration_group_indices:
+                for titration_group_index in attempt_data.changing_groups:
                     self.set_titration_state(
                         titration_group_index,
-                        final_titration_states[titration_group_index],
+                        attempt_data.proposed_states[titration_group_index],
                         updateContextParameters=False,
                         updateIons=False,
                     )
@@ -3120,7 +3102,7 @@ def _attempt_state_change(
                     if self.swapper is not None:
                         update_fractional_stateVector(
                             self.swapper,
-                            proposed_ion_states,
+                            attempt_data.proposed_ion_states,
                             fraction=1.0,
                             set_vector_indices=True,
                         )
@@ -3134,20 +3116,20 @@ def _attempt_state_change(
 
             else:
                 # Only perform NCMC when the proposed state is different from the current state
-                if initial_titration_states != final_titration_states:
+                if np.any(attempt_data.initial_states != attempt_data.proposed_states):
                     # Run NCMC integration.
                     if self.swapper is not None:
                         work = self._perform_ncmc_protocol(
-                            titration_group_indices,
-                            initial_titration_states,
-                            final_titration_states,
-                            final_salt_vector=proposed_ion_states,
+                            attempt_data.changing_groups,
+                            attempt_data.initial_states,
+                            attempt_data.proposed_states,
+                            final_salt_vector=attempt_data.proposed_ion_states,
                         )
                     else:
                         work = self._perform_ncmc_protocol(
-                            titration_group_indices,
-                            initial_titration_states,
-                            final_titration_states,
+                            attempt_data.changing_groups,
+                            attempt_data.initial_states,
+                            attempt_data.proposed_states,
                         )
                 else:
                     work = 0.0
@@ -3156,17 +3138,16 @@ def _attempt_state_change(
 
             # Store work history
             attempt_data.work = work
-
-            log_P_accept = -work
-            log_P_accept += logp_ratio_residue_proposal
+            log_P_accept = -attempt_data.work
+            log_P_accept += attempt_data.logp_ratio_residue_proposal
 
             # If maintaining charge neutrality using saltswap
             if self.swapper is not None:
                 # The acceptance criterion is extended with the ratio of salt proposal probabilities (reverse/forward)
-                log_P_accept += logp_ratio_salt_proposal
+                log_P_accept += attempt_data.logp_ratio_salt_proposal
 
             # Only record acceptance statistics for exchanges to different protonation states
-            if initial_titration_states != final_titration_states:
+            if np.any(attempt_data.initial_states != attempt_data.proposed_states):
                 self.nattempted += 1
 
             # Accept or reject with Metropolis criteria.
@@ -3177,46 +3158,46 @@ def _attempt_state_change(
                 attempt_data.accepted = accept_move
 
                 if accept_move:
-                    self._set_state_accept_proposal(
-                        initial_titration_states,
-                        final_titration_states,
-                        titration_group_indices,
-                        proposed_ion_states,
+                    self._set_state_accept_attempt(
+                        attempt_data.initial_states,
+                        attempt_data.proposed_states,
+                        attempt_data.changing_groups,
+                        attempt_data.proposed_ion_states,
                     )
 
                 else:
-                    self._set_state_reject_proposal(
-                        initial_titration_states,
-                        final_titration_states,
-                        titration_group_indices,
+                    self._set_state_reject_attempt(
+                        attempt_data.initial_states,
+                        attempt_data.proposed_states,
+                        attempt_data.changing_groups,
                         initial_box_vectors,
                         initial_positions,
                         initial_velocities,
-                        initial_ion_states,
+                        attempt_data.initial_ion_states,
                     )
 
             elif self.sampling_method is SamplingMethod.IMPORTANCE:
-                self._set_state_reject_proposal(
-                    initial_titration_states,
-                    final_titration_states,
-                    titration_group_indices,
+                self._set_state_reject_attempt(
+                    attempt_data.initial_states,
+                    attempt_data.proposed_states,
+                    attempt_data.changing_groups,
                     initial_box_vectors,
                     initial_positions,
                     initial_velocities,
-                    initial_ion_states,
+                    attempt_data.initial_ion_states,
                 )
 
         except Exception as err:
             if str(err) == "Particle coordinate is nan" and reject_on_nan:
                 logging.warning("NaN during NCMC move, rejecting")
-                self._set_state_reject_proposal(
-                    initial_titration_states,
-                    final_titration_states,
-                    titration_group_indices,
+                self._set_state_reject_attempt(
+                    attempt_data.initial_states,
+                    attempt_data.final_states,
+                    attempt_data.changing_groups,
                     initial_box_vectors,
                     initial_positions,
                     initial_velocities,
-                    initial_ion_states,
+                    attempt_data.initial_ion_states,
                 )
             else:
                 raise
@@ -3227,6 +3208,103 @@ def _attempt_state_change(
 
         return
 
+    def _propose_random_change(
+        self, proposal: _StateProposal, residue_pool: Optional[str] = None
+    ) -> _TitrationAttemptData:
+        """Use a given proposal mechanism to propose a titration state update for a given group of residues."""
+        # Select which titratible residues to update.
+        attempt_data = _TitrationAttemptData()
+        if residue_pool is None:
+            residue_pool_indices = range(self._get_num_titratable_groups())
+        else:
+            try:
+                residue_pool_indices = self.residue_pools[residue_pool]
+            except KeyError:
+                raise KeyError(
+                    "The residue pool '{}' does not exist.".format(residue_pool)
+                )
+        # Compute initial probability of this protonation state. Used in the acceptance test for instantaneous
+        # attempts, and to record potential and kinetic energy.
+
+        # Store current titration state indices.
+        initial_titration_states = copy.deepcopy(self.titrationStates)
+        final_titration_states, titration_group_indices, logp_ratio_residue_proposal = proposal.propose_states(
+            self, residue_pool_indices
+        )
+        initial_charge = 0
+        final_charge = 0
+        for idx in titration_group_indices:
+            initial_state = initial_titration_states[idx]
+            initial_charge += self.titrationGroups[idx].total_charges[initial_state]
+            final_state = final_titration_states[idx]
+            final_charge += self.titrationGroups[idx].total_charges[final_state]
+        attempt_data.initial_charge = initial_charge
+        attempt_data.initial_states = initial_titration_states
+        attempt_data.proposed_charge = final_charge
+        attempt_data.proposed_states = final_titration_states
+        attempt_data.logp_ratio_residue_proposal = logp_ratio_residue_proposal
+        attempt_data.changing_groups = titration_group_indices
+        proposed_ion_states: Optional[np.ndarray] = None
+        initial_ion_states: Optional[np.ndarray] = None
+        logp_ratio_salt_proposal = 0.0
+        if self.swapper is not None:
+            initial_ion_states = copy.deepcopy(self.swapper.stateVector)
+            logp_ratio_salt_proposal, proposed_ion_states, _, _ = self._select_neutralizing_ions(
+                initial_titration_states, final_titration_states
+            )
+
+        attempt_data.initial_ion_states = initial_ion_states
+        attempt_data.proposed_ion_states = proposed_ion_states
+        attempt_data.logp_ratio_salt_proposal = logp_ratio_salt_proposal
+
+        return attempt_data
+
+    def _propose_given_change(
+        self, proposed_states: List[int]
+    ) -> _TitrationAttemptData:
+        """Use a given proposal mechanism to prepare attempt data for a given change in titration state."""
+        # Select which titratible residues to update.
+        attempt_data = _TitrationAttemptData()
+        # Compute initial probability of this protonation state. Used in the acceptance test for instantaneous
+        # attempts, and to record potential and kinetic energy.
+
+        # Store current titration state indices.
+        initial_titration_states = copy.deepcopy(self.titrationStates)
+
+        titration_group_indices: List[int] = np.where(
+            np.asarray(initial_titration_states) != np.asarray(proposed_states)
+        )[0].tolist()
+
+        final_titration_states = proposed_states
+        logp_ratio_residue_proposal = 0.0
+        initial_charge = 0
+        final_charge = 0
+        for idx in titration_group_indices:
+            initial_state = initial_titration_states[idx]
+            initial_charge += self.titrationGroups[idx].total_charges[initial_state]
+            final_state = final_titration_states[idx]
+            final_charge += self.titrationGroups[idx].total_charges[final_state]
+        attempt_data.initial_charge = initial_charge
+        attempt_data.initial_states = initial_titration_states
+        attempt_data.proposed_charge = final_charge
+        attempt_data.proposed_states = final_titration_states
+        attempt_data.logp_ratio_residue_proposal = logp_ratio_residue_proposal
+        attempt_data.changing_groups = titration_group_indices
+        proposed_ion_states: Optional[np.ndarray] = None
+        initial_ion_states: Optional[np.ndarray] = None
+        logp_ratio_salt_proposal = 0.0
+        if self.swapper is not None:
+            initial_ion_states = copy.deepcopy(self.swapper.stateVector)
+            logp_ratio_salt_proposal, proposed_ion_states, _, _ = self._select_neutralizing_ions(
+                initial_titration_states, final_titration_states
+            )
+
+        attempt_data.initial_ion_states = initial_ion_states
+        attempt_data.proposed_ion_states = proposed_ion_states
+        attempt_data.logp_ratio_salt_proposal = logp_ratio_salt_proposal
+
+        return attempt_data
+
     def _select_neutralizing_ions(
         self, initial_titration_states: List[int], final_titration_states: List[int]
     ):
@@ -3267,7 +3345,7 @@ def _select_neutralizing_ions(
             saltswap_states,
         )
 
-    def _set_state_reject_proposal(
+    def _set_state_reject_attempt(
         self,
         initial_titration_states: List[int],
         final_titration_states: List[int],
@@ -3280,7 +3358,7 @@ def _set_state_reject_proposal(
         """Restore the state of the drive after rejecting a move."""
 
         # Update internal statistics counter
-        if initial_titration_states != final_titration_states:
+        if np.any(initial_titration_states != final_titration_states):
             self.nrejected += 1
         # Restore titration states.
         for titration_group_index in titration_group_indices:
@@ -3310,7 +3388,7 @@ def _set_state_reject_proposal(
             self.context.setVelocities(initial_velocities)
             self.context.setPeriodicBoxVectors(*initial_box_vectors)
 
-    def _set_state_accept_proposal(
+    def _set_state_accept_attempt(
         self,
         initial_titration_states,
         final_titration_states,
diff --git a/protons/app/simulation.py b/protons/app/simulation.py
index 88ca3e5..7ba6039 100644
--- a/protons/app/simulation.py
+++ b/protons/app/simulation.py
@@ -3,13 +3,16 @@
 
 from simtk.openmm.app import Simulation
 from simtk import openmm
-from .driver import SAMSApproach, Stage, UpdateRule, NCMCProtonDrive
+from .driver import SAMSApproach, Stage, UpdateRule, NCMCProtonDrive, SamplingMethod
 from .calibration import SAMSCalibrationEngine
 from protons.app import proposals
 from protons.app.logger import log
 import sys
 from datetime import datetime
 from typing import Optional, List
+import numpy as np
+import itertools
+import warnings
 
 
 class ConstantPHSimulation(Simulation):
@@ -69,7 +72,7 @@ def __init__(
             state=state,
         )
 
-        self.drive = drive
+        self.drive: NCMCProtonDrive = drive
         self.drive.attach_context(self.context)
 
         if move is None:
@@ -115,7 +118,16 @@ def update(self, updates, move=None, pool=None):
         pool : str
             The identifier for the pool of residues to update.
         """
-        self._update(endUpdate=self.currentUpdate + updates, pool=pool, move=move)
+        if self.drive.sampling_method is SamplingMethod.MCMC:
+            self._update(endUpdate=self.currentUpdate + updates, pool=pool, move=move)
+        elif self.drive.sampling_method is SamplingMethod.IMPORTANCE:
+            if updates != 1:
+                warnings.warn("Only performing one scan to all states.", RuntimeWarning)
+            self._scan()
+        else:
+            raise NotImplementedError(
+                "Unimplemented sampling method:{0}".format(self.drive.sampling_method)
+            )
 
     def _update(self, pool=None, move=None, endUpdate=None, endTime=None):
 
@@ -149,6 +161,40 @@ def _update(self, pool=None, move=None, endUpdate=None, endTime=None):
                     if nextR[0] == nextUpdates:
                         reporter.report(self)
 
+    def _scan(self, endTime=None):
+        """Systematic scan over all protonation states possible."""
+        numScanStates: int = np.product([len(r) for r in self.drive.titrationGroups])
+        if numScanStates > sys.maxsize:
+            raise ValueError(
+                "Too many possible states for hardware limitations, can not perform systematic scan."
+            )
+        nextReport = [None] * len(self.update_reporters)
+
+        states_per_res = [np.arange(len(res)) for res in self.drive.titrationGroups]
+        for importance_index, state_combination in enumerate(
+            itertools.product(*states_per_res)
+        ):
+            if endTime is not None and datetime.now() > endTime:
+                return
+            else:
+                anyReport = False
+                # Check which update reporters want to be updated in the next step (to exclude e.g. metadata reporter)
+                for i, reporter in enumerate(self.update_reporters):
+                    nextReport[i] = reporter.describeNextReport(self)
+                    if nextReport[i][0] == 1:
+                        nextUpdates = nextReport[i][0]
+                        anyReport = True
+
+                self.drive.calculate_weight_in_state(state_combination)
+
+                self.currentUpdate += 1
+                if anyReport:
+                    for reporter, nextR in zip(self.update_reporters, nextReport):
+                        if nextR[0] == 1:
+                            reporter.report(self)
+
+                print(importance_index)
+
     def adapt(self):
         """
         Adapt the weights for the residue that is being calibrated.
diff --git a/protons/scripts/run_simulation.py b/protons/scripts/run_simulation.py
index a6b63bc..b9ce868 100644
--- a/protons/scripts/run_simulation.py
+++ b/protons/scripts/run_simulation.py
@@ -12,6 +12,7 @@
 
 from .. import app
 from ..app import log, NCMCProtonDrive
+from ..app.proposals import UniformSwapProposal
 from ..app.driver import SAMSApproach
 from .utilities import (
     timeout_handler,
@@ -119,12 +120,23 @@ def run_main(jsonfile):
         if driver.calibration_state.approach == SAMSApproach.ONESITE:
             driver.define_pools({"calibration": driver.calibration_state.group_index})
 
-    platform = mm.Platform.getPlatformByName("CUDA")
-    properties = {
-        "CudaPrecision": "mixed",
-        "DeterministicForces": "true",
-        "CudaDeviceIndex": os.environ["CUDA_VISIBLE_DEVICES"],
-    }
+    try:
+        platform = mm.Platform.getPlatformByName("CUDA")
+        properties = {
+            "CudaPrecision": "mixed",
+            "DeterministicForces": "true",
+            "CudaDeviceIndex": os.environ["CUDA_VISIBLE_DEVICES"],
+        }
+    except Exception as e:
+        message = str(e)
+        if message == 'There is no registered Platform called "CUDA"':
+
+            log.error(message)
+            log.warn("Resorting to default OpenMM platform and properties.")
+            platform = None
+            properties = None
+        else:
+            raise
 
     simulation = app.ConstantPHSimulation(
         topology,
@@ -169,6 +181,7 @@ def run_main(jsonfile):
         # Assumes the parameters are already set and the ions are set if needed
         # Don't set the charge rule
         driver.swapper = swapper
+        driver.swap_proposal = UniformSwapProposal(cation_coefficient=0.5)
 
     else:
         salinator = None
diff --git a/protons/tests/cli-tests/run-cli/1D-ais-state-0-checkpoint-0.xml b/protons/tests/cli-tests/run-cli/1D-ais-state-0-checkpoint-0.xml
new file mode 100644
index 0000000..fe256d1
--- /dev/null
+++ b/protons/tests/cli-tests/run-cli/1D-ais-state-0-checkpoint-0.xml
@@ -0,0 +1,4671 @@
+<Checkpoint runtype="protons-v1" date="2019-03-28 13:45:35.271355"><NCMCProtonDrive temperature_kelvin="300.0" sampling_method="0">
+  <TitratableResidue xmlns:py="http://codespeak.net/lxml/objectify/pytype" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" index="1" name="Chain A Residue FD3 1" state="0" type="FD3">
+    <atom index="0"/>
+    <atom index="1"/>
+    <atom index="3"/>
+    <atom index="5"/>
+    <atom index="7"/>
+    <atom index="9"/>
+    <atom index="10"/>
+    <atom index="11"/>
+    <atom index="14"/>
+    <atom index="17"/>
+    <atom index="20"/>
+    <atom index="22"/>
+    <atom index="23"/>
+    <atom index="24"/>
+    <atom index="25"/>
+    <atom index="28"/>
+    <atom index="31"/>
+    <atom index="34"/>
+    <atom index="37"/>
+    <atom index="40"/>
+    <atom index="42"/>
+    <atom index="43"/>
+    <atom index="44"/>
+    <atom index="45"/>
+    <atom index="46"/>
+    <atom index="48"/>
+    <atom index="50"/>
+    <atom index="51"/>
+    <atom index="52"/>
+    <atom index="54"/>
+    <atom index="56"/>
+    <atom index="58"/>
+    <atom index="60"/>
+    <atom index="2"/>
+    <atom index="4"/>
+    <atom index="6"/>
+    <atom index="8"/>
+    <atom index="12"/>
+    <atom index="13"/>
+    <atom index="15"/>
+    <atom index="18"/>
+    <atom index="19"/>
+    <atom index="21"/>
+    <atom index="26"/>
+    <atom index="27"/>
+    <atom index="29"/>
+    <atom index="30"/>
+    <atom index="32"/>
+    <atom index="33"/>
+    <atom index="35"/>
+    <atom index="36"/>
+    <atom index="38"/>
+    <atom index="41"/>
+    <atom index="47"/>
+    <atom index="49"/>
+    <atom index="53"/>
+    <atom index="55"/>
+    <atom index="57"/>
+    <atom index="59"/>
+    <atom index="61"/>
+    <atom index="16"/>
+    <atom index="39"/>
+    <exception index="5"/>
+    <exception index="7"/>
+    <exception index="10"/>
+    <exception index="13"/>
+    <exception index="15"/>
+    <exception index="17"/>
+    <exception index="19"/>
+    <exception index="21"/>
+    <exception index="24"/>
+    <exception index="25"/>
+    <exception index="27"/>
+    <exception index="32"/>
+    <exception index="34"/>
+    <exception index="37"/>
+    <exception index="39"/>
+    <exception index="40"/>
+    <exception index="42"/>
+    <exception index="44"/>
+    <exception index="45"/>
+    <exception index="48"/>
+    <exception index="51"/>
+    <exception index="55"/>
+    <exception index="56"/>
+    <exception index="60"/>
+    <exception index="61"/>
+    <exception index="62"/>
+    <exception index="64"/>
+    <exception index="66"/>
+    <exception index="68"/>
+    <exception index="73"/>
+    <exception index="75"/>
+    <exception index="76"/>
+    <exception index="77"/>
+    <exception index="79"/>
+    <exception index="80"/>
+    <exception index="83"/>
+    <exception index="84"/>
+    <exception index="88"/>
+    <exception index="89"/>
+    <exception index="93"/>
+    <exception index="95"/>
+    <exception index="96"/>
+    <exception index="98"/>
+    <exception index="100"/>
+    <exception index="101"/>
+    <exception index="104"/>
+    <exception index="106"/>
+    <exception index="108"/>
+    <exception index="110"/>
+    <exception index="113"/>
+    <exception index="115"/>
+    <exception index="117"/>
+    <exception index="120"/>
+    <exception index="124"/>
+    <exception index="129"/>
+    <exception index="131"/>
+    <exception index="132"/>
+    <exception index="134"/>
+    <exception index="136"/>
+    <exception index="137"/>
+    <exception index="140"/>
+    <exception index="142"/>
+    <exception index="144"/>
+    <exception index="145"/>
+    <exception index="146"/>
+    <exception index="147"/>
+    <exception index="149"/>
+    <exception index="150"/>
+    <exception index="153"/>
+    <exception index="155"/>
+    <exception index="158"/>
+    <exception index="159"/>
+    <exception index="160"/>
+    <exception index="164"/>
+    <exception index="166"/>
+    <exception index="168"/>
+    <exception index="169"/>
+    <exception index="171"/>
+    <exception index="173"/>
+    <exception index="175"/>
+    <exception index="176"/>
+    <exception index="179"/>
+    <exception index="181"/>
+    <exception index="182"/>
+    <exception index="190"/>
+    <exception index="191"/>
+    <exception index="192"/>
+    <exception index="194"/>
+    <exception index="195"/>
+    <exception index="197"/>
+    <exception index="198"/>
+    <exception index="199"/>
+    <exception index="201"/>
+    <exception index="203"/>
+    <exception index="204"/>
+    <exception index="206"/>
+    <exception index="207"/>
+    <exception index="208"/>
+    <exception index="211"/>
+    <exception index="213"/>
+    <exception index="214"/>
+    <exception index="218"/>
+    <exception index="219"/>
+    <exception index="220"/>
+    <exception index="222"/>
+    <exception index="223"/>
+    <exception index="225"/>
+    <exception index="227"/>
+    <exception index="228"/>
+    <exception index="231"/>
+    <exception index="233"/>
+    <exception index="235"/>
+    <exception index="237"/>
+    <exception index="240"/>
+    <exception index="242"/>
+    <exception index="246"/>
+    <exception index="248"/>
+    <exception index="249"/>
+    <exception index="251"/>
+    <exception index="254"/>
+    <exception index="258"/>
+    <exception index="260"/>
+    <exception index="262"/>
+    <exception index="264"/>
+    <exception index="266"/>
+    <exception index="267"/>
+    <exception index="269"/>
+    <exception index="273"/>
+    <exception index="275"/>
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+          <th>Temperature (K)</th>
+          <th>Ionic strength (mM)</th>
+          <th>log population</th>
+          <th>State</th>
+        </tr>
+      </thead>
+      <tbody>
+        <tr>
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+          <td>298.15</td>
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+          <td>0.0</td>
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+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-1.761733</td>
+          <td>1.0</td>
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+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-4.334626</td>
+          <td>2.0</td>
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+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
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+          <td>298.15</td>
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+          <td>7.0</td>
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+			<Computation computationExpression="0" computationType="0" computationVariable="has_kT_changed"/>
+			<Computation computationExpression="" computationType="8" computationVariable=""/>
+			<Computation computationExpression="v + (dt / 2) * f / m" computationType="1" computationVariable="v"/>
+			<Computation computationExpression="" computationType="4" computationVariable=""/>
+			<Computation computationExpression="x + ((dt / 2) * v)" computationType="1" computationVariable="x"/>
+			<Computation computationExpression="x" computationType="1" computationVariable="x1"/>
+			<Computation computationExpression="" computationType="3" computationVariable=""/>
+			<Computation computationExpression="v + ((x - x1) / (dt / 2))" computationType="1" computationVariable="v"/>
+			<Computation computationExpression="" computationType="4" computationVariable=""/>
+			<Computation computationExpression="(a * v) + (b * sigma * gaussian)" computationType="1" computationVariable="v"/>
+			<Computation computationExpression="" computationType="4" computationVariable=""/>
+			<Computation computationExpression="x + ((dt / 2) * v)" computationType="1" computationVariable="x"/>
+			<Computation computationExpression="x" computationType="1" computationVariable="x1"/>
+			<Computation computationExpression="" computationType="3" computationVariable=""/>
+			<Computation computationExpression="v + ((x - x1) / (dt / 2))" computationType="1" computationVariable="v"/>
+			<Computation computationExpression="" computationType="4" computationVariable=""/>
+			<Computation computationExpression="v + (dt / 2) * f / m" computationType="1" computationVariable="v"/>
+			<Computation computationExpression="" computationType="4" computationVariable=""/>
+			<Computation computationExpression="energy" computationType="0" computationVariable="unperturbed_pe"/>
+		</Computations>
+		<Functions/>
+	</Integrator>
+</Integrator><System openmmVersion="7.3" type="System" version="1">
+	<PeriodicBoxVectors>
+		<A x="6.3277" y="0" z="0"/>
+		<B x="0" y="6.8831999999999995" z="0"/>
+		<C x="0" y="0" z="6.371500000000001"/>
+	</PeriodicBoxVectors>
+	<Particles>
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+	</Particles>
+	<Constraints>
+		<Constraint d=".1086" p1="1" p2="2"/>
+		<Constraint d=".1086" p1="3" p2="4"/>
+		<Constraint d=".1086" p1="5" p2="6"/>
+		<Constraint d=".1086" p1="7" p2="8"/>
+		<Constraint d=".10121" p1="11" p2="12"/>
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+		<Constraint d=".10121" p1="14" p2="16"/>
+		<Constraint d=".10969" p1="17" p2="18"/>
+		<Constraint d=".10969" p1="17" p2="19"/>
+		<Constraint d=".10969" p1="20" p2="21"/>
+		<Constraint d=".10969" p1="25" p2="26"/>
+		<Constraint d=".10969" p1="25" p2="27"/>
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+		<Constraint d=".1091" p1="28" p2="30"/>
+		<Constraint d=".1091" p1="31" p2="32"/>
+		<Constraint d=".1091" p1="31" p2="33"/>
+		<Constraint d=".10969" p1="34" p2="35"/>
+		<Constraint d=".10969" p1="34" p2="36"/>
+		<Constraint d=".10304" p1="37" p2="38"/>
+		<Constraint d=".10304" p1="37" p2="39"/>
+		<Constraint d=".1019" p1="40" p2="41"/>
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+		<Constraint d=".1086" p1="58" p2="59"/>
+		<Constraint d=".1086" p1="60" p2="61"/>
+	</Constraints>
+	<Forces>
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+</System><State openmmVersion="7.3" time=".020000000000000004" type="State" version="1">
+	<PeriodicBoxVectors>
+		<A x="6.3277" y="0" z="0"/>
+		<B x="0" y="6.8831999999999995" z="0"/>
+		<C x="0" y="0" z="6.371500000000001"/>
+	</PeriodicBoxVectors>
+	<Parameters/>
+	<Positions>
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+	<Velocities>
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+	</Velocities>
+</State><TopologyFile format="pdbx">data_cell
+# Created with OpenMM 7.3, 2018-12-22
+#
+_cell.length_a        63.2770
+_cell.length_b        68.8320
+_cell.length_c        63.7150
+_cell.angle_alpha     90.0000
+_cell.angle_beta      90.0000
+_cell.angle_gamma     90.0000
+#
+loop_
+_struct_conn.id
+_struct_conn.conn_type_id
+_struct_conn.ptnr1_label_asym_id
+_struct_conn.ptnr1_label_comp_id
+_struct_conn.ptnr1_label_seq_id
+_struct_conn.ptnr1_label_atom_id
+_struct_conn.ptnr2_label_asym_id
+_struct_conn.ptnr2_label_comp_id
+_struct_conn.ptnr2_label_seq_id
+_struct_conn.ptnr2_label_atom_id
+bond1 covale A FD3      1 C66  A FD3      1 H1  
+bond2 covale A FD3      1 C64  A FD3      1 H2  
+bond3 covale A FD3      1 C63  A FD3      1 H3  
+bond4 covale A FD3      1 C62  A FD3      1 H4  
+bond5 covale A FD3      1 N43  A FD3      1 H5  
+bond6 covale A FD3      1 N43  A FD3      1 H6  
+bond7 covale A FD3      1 N54  A FD3      1 H8  
+bond8 covale A FD3      1 N54  A FD3      1 H7  
+bond9 covale A FD3      1 C34  A FD3      1 H9  
+bond10 covale A FD3      1 C34  A FD3      1 H10 
+bond11 covale A FD3      1 C31  A FD3      1 H11 
+bond12 covale A FD3      1 C71  A FD3      1 H13 
+bond13 covale A FD3      1 C71  A FD3      1 H12 
+bond14 covale A FD3      1 C72  A FD3      1 H15 
+bond15 covale A FD3      1 C72  A FD3      1 H14 
+bond16 covale A FD3      1 C74  A FD3      1 H17 
+bond17 covale A FD3      1 C74  A FD3      1 H16 
+bond18 covale A FD3      1 C75  A FD3      1 H18 
+bond19 covale A FD3      1 C75  A FD3      1 H19 
+bond20 covale A FD3      1 N40  A FD3      1 H20 
+bond21 covale A FD3      1 N40  A FD3      1 H21 
+bond22 covale A FD3      1 N29  A FD3      1 H22 
+bond23 covale A FD3      1 C3   A FD3      1 H23 
+bond24 covale A FD3      1 C4   A FD3      1 H24 
+bond25 covale A FD3      1 C1   A FD3      1 H25 
+bond26 covale A FD3      1 C5   A FD3      1 H26 
+bond27 covale A FD3      1 C6   A FD3      1 H27 
+bond28 covale A FD3      1 C7   A FD3      1 H28 
+bond29 covale A FD3      1 C8   A FD3      1 H29 
+bond30 covale A FD3      1 C65  A FD3      1 C66 
+bond31 covale A FD3      1 C65  A FD3      1 C64 
+bond32 covale A FD3      1 C65  A FD3      1 C34 
+bond33 covale A FD3      1 C66  A FD3      1 C61 
+bond34 covale A FD3      1 C64  A FD3      1 C63 
+bond35 covale A FD3      1 C63  A FD3      1 C62 
+bond36 covale A FD3      1 C62  A FD3      1 C61 
+bond37 covale A FD3      1 C61  A FD3      1 C25 
+bond38 covale A FD3      1 C25  A FD3      1 N43 
+bond39 covale A FD3      1 C25  A FD3      1 N54 
+bond40 covale A FD3      1 C34  A FD3      1 C31 
+bond41 covale A FD3      1 C31  A FD3      1 C35 
+bond42 covale A FD3      1 C31  A FD3      1 N29 
+bond43 covale A FD3      1 C35  A FD3      1 O36 
+bond44 covale A FD3      1 C35  A FD3      1 N81 
+bond45 covale A FD3      1 N81  A FD3      1 C71 
+bond46 covale A FD3      1 N81  A FD3      1 C75 
+bond47 covale A FD3      1 C71  A FD3      1 C72 
+bond48 covale A FD3      1 C72  A FD3      1 N40 
+bond49 covale A FD3      1 C74  A FD3      1 C75 
+bond50 covale A FD3      1 C74  A FD3      1 N40 
+bond51 covale A FD3      1 N29  A FD3      1 S12 
+bond52 covale A FD3      1 S12  A FD3      1 O32 
+bond53 covale A FD3      1 S12  A FD3      1 O33 
+bond54 covale A FD3      1 S12  A FD3      1 C2  
+bond55 covale A FD3      1 C2   A FD3      1 C3  
+bond56 covale A FD3      1 C2   A FD3      1 C1  
+bond57 covale A FD3      1 C3   A FD3      1 C4  
+bond58 covale A FD3      1 C4   A FD3      1 C10 
+bond59 covale A FD3      1 C9   A FD3      1 C10 
+bond60 covale A FD3      1 C9   A FD3      1 C1  
+bond61 covale A FD3      1 C9   A FD3      1 C8  
+bond62 covale A FD3      1 C10  A FD3      1 C5  
+bond63 covale A FD3      1 C5   A FD3      1 C6  
+bond64 covale A FD3      1 C6   A FD3      1 C7  
+bond65 covale A FD3      1 C7   A FD3      1 C8  
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.Cartn_x_esd
+_atom_site.Cartn_y_esd
+_atom_site.Cartn_z_esd
+_atom_site.occupancy_esd
+_atom_site.B_iso_or_equiv_esd
+_atom_site.pdbx_formal_charge
+_atom_site.auth_seq_id
+_atom_site.auth_comp_id
+_atom_site.auth_asym_id
+_atom_site.auth_atom_id
+_atom_site.pdbx_PDB_model_num
+ATOM      1 C   C65  . FD3  A ?     1 .    -3.2450     5.7480    20.2080  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C65     1
+ATOM      2 C   C66  . FD3  A ?     1 .    -3.8130     7.0280    20.1030  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C66     1
+ATOM      3 H   H1   . FD3  A ?     1 .    -4.8513     7.1356    20.4065  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H1     1
+ATOM      4 C   C64  . FD3  A ?     1 .    -1.8960     5.5640    19.8250  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C64     1
+ATOM      5 H   H2   . FD3  A ?     1 .    -1.4512     4.5765    19.8449  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H2     1
+ATOM      6 C   C63  . FD3  A ?     1 .    -1.1280     6.6450    19.3710  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C63     1
+ATOM      7 H   H3   . FD3  A ?     1 .    -0.0940     6.4947    19.0646  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H3     1
+ATOM      8 C   C62  . FD3  A ?     1 .    -1.7070     7.9240    19.2760  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C62     1
+ATOM      9 H   H4   . FD3  A ?     1 .    -1.0869     8.7369    18.9069  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H4     1
+ATOM     10 C   C61  . FD3  A ?     1 .    -3.0560     8.1170    19.6400  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C61     1
+ATOM     11 C   C25  . FD3  A ?     1 .    -3.6940     9.4740    19.5440  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C25     1
+ATOM     12 N   N43  . FD3  A ?     1 .    -2.9810    10.4910    19.1390  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N43     1
+ATOM     13 H   H5   . FD3  A ?     1 .    -3.3699    11.4238    19.1415  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H5     1
+ATOM     14 H   H6   . FD3  A ?     1 .    -2.0109    10.3593    18.8997  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H6     1
+ATOM     15 N   N54  . FD3  A ?     1 .    -4.9560     9.6140    19.8860  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N54     1
+ATOM     16 H   H8   . FD3  A ?     1 .    -5.4981     8.7933    20.1119  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H8     1
+ATOM     17 H   H7   . FD3  A ?     1 .    -5.4378    10.4848    19.7129  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H7     1
+ATOM     18 C   C34  . FD3  A ?     1 .    -4.0900     4.5600    20.7130  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C34     1
+ATOM     19 H   H9   . FD3  A ?     1 .    -3.7484     3.6416    20.2227  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H9     1
+ATOM     20 H   H10  . FD3  A ?     1 .    -5.1344     4.6721    20.3903  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H10     1
+ATOM     21 C   C31  . FD3  A ?     1 .    -4.0520     4.3820    22.2420  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C31     1
+ATOM     22 H   H11  . FD3  A ?     1 .    -4.2134     3.3144    22.4374  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H11     1
+ATOM     23 C   C35  . FD3  A ?     1 .    -2.7330     4.7590    22.8850  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C35     1
+ATOM     24 O   O36  . FD3  A ?     1 .    -2.7060     5.8960    23.3530  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O36     1
+ATOM     25 N   N81  . FD3  A ?     1 .    -1.6530     3.9220    22.9120  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N81     1
+ATOM     26 C   C71  . FD3  A ?     1 .    -1.5950     2.7340    22.0300  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C71     1
+ATOM     27 H   H13  . FD3  A ?     1 .    -2.5484     2.4492    21.5736  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H13     1
+ATOM     28 H   H12  . FD3  A ?     1 .    -0.8605     2.8964    21.2296  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H12     1
+ATOM     29 C   C72  . FD3  A ?     1 .    -1.1190     1.5670    22.9310  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C72     1
+ATOM     30 H   H15  . FD3  A ?     1 .    -0.8443     0.6955    22.3247  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H15     1
+ATOM     31 H   H14  . FD3  A ?     1 .    -1.9640     1.2801    23.5669  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H14     1
+ATOM     32 C   C74  . FD3  A ?     1 .     0.1300     3.3040    24.3760  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C74     1
+ATOM     33 H   H17  . FD3  A ?     1 .    -0.4830     3.3534    25.2843  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H17     1
+ATOM     34 H   H16  . FD3  A ?     1 .     1.1715     3.4823    24.6671  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H16     1
+ATOM     35 C   C75  . FD3  A ?     1 .    -0.3720     4.4270    23.4370  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C75     1
+ATOM     36 H   H18  . FD3  A ?     1 .     0.3382     4.6016    22.6174  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H18     1
+ATOM     37 H   H19  . FD3  A ?     1 .    -0.4873     5.3610    24.0083  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H19     1
+ATOM     38 N   N40  . FD3  A ?     1 .    -0.0250     1.9370    23.8060  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N40     1
+ATOM     39 H   H20  . FD3  A ?     1 .     0.8474     1.7525    23.2756  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H20     1
+ATOM     40 H   H21  . FD3  A ?     1 .     0.0280     1.2521    24.5854  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H21     1
+ATOM     41 N   N29  . FD3  A ?     1 .    -5.1560     5.1010    22.8930  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N29     1
+ATOM     42 H   H22  . FD3  A ?     1 .    -4.7252     5.8219    23.4721  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H22     1
+ATOM     43 S   S12  . FD3  A ?     1 .    -6.0160     4.3560    24.1820  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  S12     1
+ATOM     44 O   O32  . FD3  A ?     1 .    -7.0700     5.2380    24.6080  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O32     1
+ATOM     45 O   O33  . FD3  A ?     1 .    -6.2660     2.9880    23.8750  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O33     1
+ATOM     46 C   C2   . FD3  A ?     1 .    -4.7590     4.4100    25.3600  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C2     1
+ATOM     47 C   C3   . FD3  A ?     1 .    -4.4710     5.6480    25.9580  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C3     1
+ATOM     48 H   H23  . FD3  A ?     1 .    -5.0520     6.5362    25.7066  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H23     1
+ATOM     49 C   C4   . FD3  A ?     1 .    -3.4430     5.7550    26.9290  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C4     1
+ATOM     50 H   H24  . FD3  A ?     1 .    -3.2352     6.7111    27.4026  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H24     1
+ATOM     51 C   C9   . FD3  A ?     1 .    -3.0190     3.3300    26.6770  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C9     1
+ATOM     52 C   C10  . FD3  A ?     1 .    -2.7100     4.5860    27.2970  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C10     1
+ATOM     53 C   C1   . FD3  A ?     1 .    -4.0540     3.2590    25.7070  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C1     1
+ATOM     54 H   H25  . FD3  A ?     1 .    -4.3160     2.2987    25.2654  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H25     1
+ATOM     55 C   C5   . FD3  A ?     1 .    -1.6680     4.6280    28.2750  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C5     1
+ATOM     56 H   H26  . FD3  A ?     1 .    -1.4336     5.5660    28.7732  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H26     1
+ATOM     57 C   C6   . FD3  A ?     1 .    -0.9450     3.4410    28.6250  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C6     1
+ATOM     58 H   H27  . FD3  A ?     1 .    -0.1749     3.4810    29.3939  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H27     1
+ATOM     59 C   C7   . FD3  A ?     1 .    -1.2660     2.2110    28.0000  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C7     1
+ATOM     60 H   H28  . FD3  A ?     1 .    -0.7470     1.3039    28.3040  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H28     1
+ATOM     61 C   C8   . FD3  A ?     1 .    -2.2910     2.1500    27.0330  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C8     1
+ATOM     62 H   H29  . FD3  A ?     1 .    -2.5607     1.1909    26.5980  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H29     1
+</TopologyFile></Checkpoint>
\ No newline at end of file
diff --git a/protons/tests/cli-tests/run-cli/1D-ais-state-3-checkpoint-0.xml b/protons/tests/cli-tests/run-cli/1D-ais-state-3-checkpoint-0.xml
new file mode 100644
index 0000000..90b4c86
--- /dev/null
+++ b/protons/tests/cli-tests/run-cli/1D-ais-state-3-checkpoint-0.xml
@@ -0,0 +1,4671 @@
+<Checkpoint runtype="protons-v1" date="2019-03-28 13:45:36.132792"><NCMCProtonDrive temperature_kelvin="300.0" sampling_method="0">
+  <TitratableResidue xmlns:py="http://codespeak.net/lxml/objectify/pytype" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" index="1" name="Chain A Residue FD3 1" state="3" type="FD3">
+    <atom index="0"/>
+    <atom index="1"/>
+    <atom index="3"/>
+    <atom index="5"/>
+    <atom index="7"/>
+    <atom index="9"/>
+    <atom index="10"/>
+    <atom index="11"/>
+    <atom index="14"/>
+    <atom index="17"/>
+    <atom index="20"/>
+    <atom index="22"/>
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+    <atom index="24"/>
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+    <atom index="28"/>
+    <atom index="31"/>
+    <atom index="34"/>
+    <atom index="37"/>
+    <atom index="40"/>
+    <atom index="42"/>
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+    <atom index="44"/>
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+    <atom index="46"/>
+    <atom index="48"/>
+    <atom index="50"/>
+    <atom index="51"/>
+    <atom index="52"/>
+    <atom index="54"/>
+    <atom index="56"/>
+    <atom index="58"/>
+    <atom index="60"/>
+    <atom index="2"/>
+    <atom index="4"/>
+    <atom index="6"/>
+    <atom index="8"/>
+    <atom index="12"/>
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+    <atom index="15"/>
+    <atom index="18"/>
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+    <atom index="21"/>
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+    <atom index="35"/>
+    <atom index="36"/>
+    <atom index="38"/>
+    <atom index="41"/>
+    <atom index="47"/>
+    <atom index="49"/>
+    <atom index="53"/>
+    <atom index="55"/>
+    <atom index="57"/>
+    <atom index="59"/>
+    <atom index="61"/>
+    <atom index="16"/>
+    <atom index="39"/>
+    <exception index="5"/>
+    <exception index="7"/>
+    <exception index="10"/>
+    <exception index="13"/>
+    <exception index="15"/>
+    <exception index="17"/>
+    <exception index="19"/>
+    <exception index="21"/>
+    <exception index="24"/>
+    <exception index="25"/>
+    <exception index="27"/>
+    <exception index="32"/>
+    <exception index="34"/>
+    <exception index="37"/>
+    <exception index="39"/>
+    <exception index="40"/>
+    <exception index="42"/>
+    <exception index="44"/>
+    <exception index="45"/>
+    <exception index="48"/>
+    <exception index="51"/>
+    <exception index="55"/>
+    <exception index="56"/>
+    <exception index="60"/>
+    <exception index="61"/>
+    <exception index="62"/>
+    <exception index="64"/>
+    <exception index="66"/>
+    <exception index="68"/>
+    <exception index="73"/>
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+    <exception index="76"/>
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+    <exception index="248"/>
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+    <exception index="300"/>
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+    <exception index="333"/>
+    <exception index="334"/>
+    <exception index="336"/>
+    <pka_data border="1" class="dataframe">
+      <thead>
+        <tr style="text-align: right;">
+          <th>pH</th>
+          <th>Temperature (K)</th>
+          <th>Ionic strength (mM)</th>
+          <th>log population</th>
+          <th>State</th>
+        </tr>
+      </thead>
+      <tbody>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-0.209288</td>
+          <td>0.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-1.761733</td>
+          <td>1.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-4.334626</td>
+          <td>2.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.526413</td>
+          <td>3.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.862455</td>
+          <td>4.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.862455</td>
+          <td>5.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-8.414900</td>
+          <td>6.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-8.414900</td>
+          <td>7.0</td>
+        </tr>
+      </tbody>
+    </pka_data>
+    <TitrationState anion_count="0" cation_count="0" g_k="3.0" index="0" proton_count="2" target_weight="None">
+      <charge charge_index="0" py:pytype="str">-0.086300000000000</charge>
+      <charge charge_index="1" py:pytype="str">-0.078100000000000</charge>
+      <charge charge_index="2" py:pytype="str">-0.060000000000000</charge>
+      <charge charge_index="3" py:pytype="str">-0.103200000000000</charge>
+      <charge charge_index="4" py:pytype="str">-0.071200000000000</charge>
+      <charge charge_index="5" py:pytype="str">-0.233600000000000</charge>
+      <charge charge_index="6" py:pytype="str">0.526400000000000</charge>
+      <charge charge_index="7" py:pytype="str">-0.475300000000000</charge>
+      <charge charge_index="8" py:pytype="str">-0.459400000000000</charge>
+      <charge charge_index="9" py:pytype="str">-0.049500000000000</charge>
+      <charge charge_index="10" py:pytype="str">0.215500000000000</charge>
+      <charge charge_index="11" py:pytype="str">0.640700000000000</charge>
+      <charge charge_index="12" py:pytype="str">-0.529000000000000</charge>
+      <charge charge_index="13" py:pytype="str">-0.515500000000000</charge>
+      <charge charge_index="14" py:pytype="str">0.076300000000000</charge>
+      <charge charge_index="15" py:pytype="str">0.080100000000000</charge>
+      <charge charge_index="16" py:pytype="str">0.080100000000000</charge>
+      <charge charge_index="17" py:pytype="str">0.076300000000000</charge>
+      <charge charge_index="18" py:pytype="str">-0.758200000000000</charge>
+      <charge charge_index="19" py:pytype="str">-0.887400000000000</charge>
+      <charge charge_index="20" py:pytype="str">1.525800000000000</charge>
+      <charge charge_index="21" py:pytype="str">-0.650300000000000</charge>
+      <charge charge_index="22" py:pytype="str">-0.650300000000000</charge>
+      <charge charge_index="23" py:pytype="str">-0.444200000000000</charge>
+      <charge charge_index="24" py:pytype="str">-0.068100000000000</charge>
+      <charge charge_index="25" py:pytype="str">-0.121500000000000</charge>
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+      <charge charge_index="28" py:pytype="str">0.063600000000000</charge>
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+      <charge charge_index="32" py:pytype="str">-0.095600000000000</charge>
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+      <charge charge_index="34" py:pytype="str">0.191600000000000</charge>
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+      <charge charge_index="36" py:pytype="str">0.152600000000000</charge>
+      <charge charge_index="37" py:pytype="str">0.327000000000000</charge>
+      <charge charge_index="38" py:pytype="str">0.327000000000000</charge>
+      <charge charge_index="39" py:pytype="str">0.327000000000000</charge>
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+      <charge charge_index="42" py:pytype="str">0.089300000000000</charge>
+      <charge charge_index="43" py:pytype="str">0.099200000000000</charge>
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+		<Position x="6.170870026026602" y=".46119773652802964" z="2.8298198142103153"/>
+		<Position x="6.195629686579694" y=".5535592839797454" z="2.881300525748786"/>
+		<Position x="6.238530287995704" y=".3417253939172594" z="2.8626567244631875"/>
+		<Position x="6.315877229906756" y=".33949293814056647" z="2.938856636626083"/>
+		<Position x="6.2063331046135435" y=".2209850902002723" z="2.8002732793906375"/>
+		<Position x="6.2609112088006675" y=".13030773886767255" z="2.82462093620307"/>
+		<Position x="6.10621210412627" y=".21962871451579033" z="2.702483240281467"/>
+		<Position x="6.08227959440456" y=".12564244785695203" z="2.6536183598032697"/>
+	</Positions>
+	<Velocities>
+		<Velocity x="-.020730396846753187" y=".0942512971294908" z="-.31546638643868985"/>
+		<Velocity x=".04914927314703511" y="-.09739064845613674" z=".13436080917932572"/>
+		<Velocity x=".0317685137763775" y=".8811318853158262" z="-.2247751236022032"/>
+		<Velocity x=".012467086047196098" y=".23608557456481866" z="-.08224370039869949"/>
+		<Velocity x="-.46250949115607987" y=".028379157671662665" z="-.6483811961369162"/>
+		<Velocity x="-.5978180447344844" y="-.02755695338025495" z="-.1447445211301416"/>
+		<Velocity x="-.6086533869282563" y=".4421317814964935" z="-.41012952620265763"/>
+		<Velocity x="-.009394801720803309" y=".06613314503833007" z="-.13213977353083614"/>
+		<Velocity x="-.31020628412671886" y=".27573864327315817" z="-.16140370781007585"/>
+		<Velocity x=".07935058621356736" y="-.1804132936788017" z=".2615362103868265"/>
+		<Velocity x=".07538342090258308" y="-.06065174185690167" z="-.1396719775946947"/>
+		<Velocity x=".24756271182501421" y=".23063431224725522" z="-.16191942410647583"/>
+		<Velocity x="-1.6078534701568805" y="-.6712061903693836" z=".31417262487477204"/>
+		<Velocity x=".33310487971551966" y=".9149512654814481" z="-.7018771019517132"/>
+		<Velocity x="-.20449885838571907" y=".13811622948067198" z=".18070407477121714"/>
+		<Velocity x="-.33471368063319507" y=".22767089613991748" z=".1777419778873611"/>
+		<Velocity x="1.186750540634185" y=".7452557205442111" z="-.1955209094898298"/>
+		<Velocity x=".06112810609669999" y=".04520464007491753" z="-.07513583165516419"/>
+		<Velocity x=".7633254581089917" y=".35202784394400094" z=".03793364993053945"/>
+		<Velocity x=".5312480371834141" y=".34756390722061975" z="-1.1995735241980154"/>
+		<Velocity x="-.4271891936161269" y="-.2380063991221225" z="-.07547477287695382"/>
+		<Velocity x="-.05087613526861503" y="-.2611410835792483" z=".1027078962612668"/>
+		<Velocity x=".4296986454335744" y=".04486750177290107" z="-.0844709627449639"/>
+		<Velocity x=".005264098366945476" y="-.08477835361506086" z=".11302375427988293"/>
+		<Velocity x=".11705893384909084" y="-.6029729382177821" z=".3248514906824069"/>
+		<Velocity x=".05590639802755939" y="-.24898321920362199" z=".4287759444311696"/>
+		<Velocity x="-.18540718317239221" y="-.7729971802558431" z="1.6574330268852595"/>
+		<Velocity x="-.2712171479151892" y="-1.5683931122843138" z=".1853490034378278"/>
+		<Velocity x="-.1222047519417784" y=".19074058568341207" z=".15320509736179272"/>
+		<Velocity x="-1.5559905342402776" y=".41806524453933464" z="-.5489305763034873"/>
+		<Velocity x="-.7633795457767647" y="-.23402135205577068" z="-.5686224718966221"/>
+		<Velocity x="-.15834352195963688" y=".10123265668701806" z="-.2766547867875227"/>
+		<Velocity x=".047646776878230525" y=".9190325613724514" z="-.08309306455432497"/>
+		<Velocity x="-.43292339762553134" y="1.7239561739314775" z="-.8140187820709655"/>
+		<Velocity x="-.14427565012752525" y="-.29792434613617397" z=".07801458220251235"/>
+		<Velocity x=".20206043655405184" y="-.07221663909597983" z=".4654854689636864"/>
+		<Velocity x="-1.2114663661350071" y="-.9875091784105842" z=".9964265086979375"/>
+		<Velocity x=".2900472624778928" y="-.040332598361576745" z="-.06984019645327257"/>
+		<Velocity x=".7929594973891908" y="-.215833193214594" z=".3549329874735963"/>
+		<Velocity x=".9544493459534348" y="-.23741719693932098" z="-.6382911674398895"/>
+		<Velocity x="-.15358567071069842" y="-.1325589013898586" z="-.17618940193536003"/>
+		<Velocity x="-.1968897220638517" y="-.06289132776810553" z="1.5092695487646621"/>
+		<Velocity x=".2819588014768245" y=".11613786130781122" z="-.08483860960730641"/>
+		<Velocity x="-.11524633555915521" y=".23383318783371176" z="-.1203763278923804"/>
+		<Velocity x="-.18533295936832894" y="-.126405550397881" z="-.12158915096190015"/>
+		<Velocity x=".07090502638659807" y=".13397863942374116" z="-.12056650082797574"/>
+		<Velocity x="-.20805994263256036" y=".12876082971448954" z=".24024389393265014"/>
+		<Velocity x=".42417493543048185" y=".5194238008549613" z=".2653546661523352"/>
+		<Velocity x="-.15602702523028167" y=".04250644707544099" z="-.03564681362899541"/>
+		<Velocity x=".5305640372270092" y="-.16078330575866256" z=".02154781889704911"/>
+		<Velocity x=".018319657990038922" y="-.14922345049399352" z="-.048112520651326166"/>
+		<Velocity x=".005033900911732784" y=".12446230594366887" z=".2399705089842382"/>
+		<Velocity x="-.3093186755530539" y="-.16663855921046875" z="-.1562826978859594"/>
+		<Velocity x="-.1002551656576944" y="-.013947151766929866" z="-.5604398563964327"/>
+		<Velocity x=".4047682561236428" y=".11197532143433285" z=".23306323636040063"/>
+		<Velocity x="-.32427682815992304" y=".08315577679620616" z=".635402791028631"/>
+		<Velocity x=".05025406718293081" y=".0031004980116466603" z=".01350845351079164"/>
+		<Velocity x="-.39526848213346055" y="-.22689552968633564" z=".45899913477062926"/>
+		<Velocity x=".20541678066815267" y=".06362258247176943" z="-.01562899704003858"/>
+		<Velocity x=".23834738873509279" y="-.10169294420048498" z="-.7051271438286167"/>
+		<Velocity x=".07132664315284659" y="-.05925713968014693" z="-.018310658007632583"/>
+		<Velocity x=".14512699409475643" y="-.22696821833774058" z=".26811817200282984"/>
+	</Velocities>
+</State><TopologyFile format="pdbx">data_cell
+# Created with OpenMM 7.3, 2018-12-22
+#
+_cell.length_a        63.2770
+_cell.length_b        68.8320
+_cell.length_c        63.7150
+_cell.angle_alpha     90.0000
+_cell.angle_beta      90.0000
+_cell.angle_gamma     90.0000
+#
+loop_
+_struct_conn.id
+_struct_conn.conn_type_id
+_struct_conn.ptnr1_label_asym_id
+_struct_conn.ptnr1_label_comp_id
+_struct_conn.ptnr1_label_seq_id
+_struct_conn.ptnr1_label_atom_id
+_struct_conn.ptnr2_label_asym_id
+_struct_conn.ptnr2_label_comp_id
+_struct_conn.ptnr2_label_seq_id
+_struct_conn.ptnr2_label_atom_id
+bond1 covale A FD3      1 C66  A FD3      1 H1  
+bond2 covale A FD3      1 C64  A FD3      1 H2  
+bond3 covale A FD3      1 C63  A FD3      1 H3  
+bond4 covale A FD3      1 C62  A FD3      1 H4  
+bond5 covale A FD3      1 N43  A FD3      1 H5  
+bond6 covale A FD3      1 N43  A FD3      1 H6  
+bond7 covale A FD3      1 N54  A FD3      1 H8  
+bond8 covale A FD3      1 N54  A FD3      1 H7  
+bond9 covale A FD3      1 C34  A FD3      1 H9  
+bond10 covale A FD3      1 C34  A FD3      1 H10 
+bond11 covale A FD3      1 C31  A FD3      1 H11 
+bond12 covale A FD3      1 C71  A FD3      1 H13 
+bond13 covale A FD3      1 C71  A FD3      1 H12 
+bond14 covale A FD3      1 C72  A FD3      1 H15 
+bond15 covale A FD3      1 C72  A FD3      1 H14 
+bond16 covale A FD3      1 C74  A FD3      1 H17 
+bond17 covale A FD3      1 C74  A FD3      1 H16 
+bond18 covale A FD3      1 C75  A FD3      1 H18 
+bond19 covale A FD3      1 C75  A FD3      1 H19 
+bond20 covale A FD3      1 N40  A FD3      1 H20 
+bond21 covale A FD3      1 N40  A FD3      1 H21 
+bond22 covale A FD3      1 N29  A FD3      1 H22 
+bond23 covale A FD3      1 C3   A FD3      1 H23 
+bond24 covale A FD3      1 C4   A FD3      1 H24 
+bond25 covale A FD3      1 C1   A FD3      1 H25 
+bond26 covale A FD3      1 C5   A FD3      1 H26 
+bond27 covale A FD3      1 C6   A FD3      1 H27 
+bond28 covale A FD3      1 C7   A FD3      1 H28 
+bond29 covale A FD3      1 C8   A FD3      1 H29 
+bond30 covale A FD3      1 C65  A FD3      1 C66 
+bond31 covale A FD3      1 C65  A FD3      1 C64 
+bond32 covale A FD3      1 C65  A FD3      1 C34 
+bond33 covale A FD3      1 C66  A FD3      1 C61 
+bond34 covale A FD3      1 C64  A FD3      1 C63 
+bond35 covale A FD3      1 C63  A FD3      1 C62 
+bond36 covale A FD3      1 C62  A FD3      1 C61 
+bond37 covale A FD3      1 C61  A FD3      1 C25 
+bond38 covale A FD3      1 C25  A FD3      1 N43 
+bond39 covale A FD3      1 C25  A FD3      1 N54 
+bond40 covale A FD3      1 C34  A FD3      1 C31 
+bond41 covale A FD3      1 C31  A FD3      1 C35 
+bond42 covale A FD3      1 C31  A FD3      1 N29 
+bond43 covale A FD3      1 C35  A FD3      1 O36 
+bond44 covale A FD3      1 C35  A FD3      1 N81 
+bond45 covale A FD3      1 N81  A FD3      1 C71 
+bond46 covale A FD3      1 N81  A FD3      1 C75 
+bond47 covale A FD3      1 C71  A FD3      1 C72 
+bond48 covale A FD3      1 C72  A FD3      1 N40 
+bond49 covale A FD3      1 C74  A FD3      1 C75 
+bond50 covale A FD3      1 C74  A FD3      1 N40 
+bond51 covale A FD3      1 N29  A FD3      1 S12 
+bond52 covale A FD3      1 S12  A FD3      1 O32 
+bond53 covale A FD3      1 S12  A FD3      1 O33 
+bond54 covale A FD3      1 S12  A FD3      1 C2  
+bond55 covale A FD3      1 C2   A FD3      1 C3  
+bond56 covale A FD3      1 C2   A FD3      1 C1  
+bond57 covale A FD3      1 C3   A FD3      1 C4  
+bond58 covale A FD3      1 C4   A FD3      1 C10 
+bond59 covale A FD3      1 C9   A FD3      1 C10 
+bond60 covale A FD3      1 C9   A FD3      1 C1  
+bond61 covale A FD3      1 C9   A FD3      1 C8  
+bond62 covale A FD3      1 C10  A FD3      1 C5  
+bond63 covale A FD3      1 C5   A FD3      1 C6  
+bond64 covale A FD3      1 C6   A FD3      1 C7  
+bond65 covale A FD3      1 C7   A FD3      1 C8  
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.Cartn_x_esd
+_atom_site.Cartn_y_esd
+_atom_site.Cartn_z_esd
+_atom_site.occupancy_esd
+_atom_site.B_iso_or_equiv_esd
+_atom_site.pdbx_formal_charge
+_atom_site.auth_seq_id
+_atom_site.auth_comp_id
+_atom_site.auth_asym_id
+_atom_site.auth_atom_id
+_atom_site.pdbx_PDB_model_num
+ATOM      1 C   C65  . FD3  A ?     1 .    -3.2450     5.7480    20.2080  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C65     1
+ATOM      2 C   C66  . FD3  A ?     1 .    -3.8130     7.0280    20.1030  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C66     1
+ATOM      3 H   H1   . FD3  A ?     1 .    -4.8513     7.1356    20.4065  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H1     1
+ATOM      4 C   C64  . FD3  A ?     1 .    -1.8960     5.5640    19.8250  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C64     1
+ATOM      5 H   H2   . FD3  A ?     1 .    -1.4512     4.5765    19.8449  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H2     1
+ATOM      6 C   C63  . FD3  A ?     1 .    -1.1280     6.6450    19.3710  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C63     1
+ATOM      7 H   H3   . FD3  A ?     1 .    -0.0940     6.4947    19.0646  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H3     1
+ATOM      8 C   C62  . FD3  A ?     1 .    -1.7070     7.9240    19.2760  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C62     1
+ATOM      9 H   H4   . FD3  A ?     1 .    -1.0869     8.7369    18.9069  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H4     1
+ATOM     10 C   C61  . FD3  A ?     1 .    -3.0560     8.1170    19.6400  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C61     1
+ATOM     11 C   C25  . FD3  A ?     1 .    -3.6940     9.4740    19.5440  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C25     1
+ATOM     12 N   N43  . FD3  A ?     1 .    -2.9810    10.4910    19.1390  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N43     1
+ATOM     13 H   H5   . FD3  A ?     1 .    -3.3699    11.4238    19.1415  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H5     1
+ATOM     14 H   H6   . FD3  A ?     1 .    -2.0109    10.3593    18.8997  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H6     1
+ATOM     15 N   N54  . FD3  A ?     1 .    -4.9560     9.6140    19.8860  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N54     1
+ATOM     16 H   H8   . FD3  A ?     1 .    -5.4981     8.7933    20.1119  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H8     1
+ATOM     17 H   H7   . FD3  A ?     1 .    -5.4378    10.4848    19.7129  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H7     1
+ATOM     18 C   C34  . FD3  A ?     1 .    -4.0900     4.5600    20.7130  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C34     1
+ATOM     19 H   H9   . FD3  A ?     1 .    -3.7484     3.6416    20.2227  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H9     1
+ATOM     20 H   H10  . FD3  A ?     1 .    -5.1344     4.6721    20.3903  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H10     1
+ATOM     21 C   C31  . FD3  A ?     1 .    -4.0520     4.3820    22.2420  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C31     1
+ATOM     22 H   H11  . FD3  A ?     1 .    -4.2134     3.3144    22.4374  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H11     1
+ATOM     23 C   C35  . FD3  A ?     1 .    -2.7330     4.7590    22.8850  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C35     1
+ATOM     24 O   O36  . FD3  A ?     1 .    -2.7060     5.8960    23.3530  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O36     1
+ATOM     25 N   N81  . FD3  A ?     1 .    -1.6530     3.9220    22.9120  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N81     1
+ATOM     26 C   C71  . FD3  A ?     1 .    -1.5950     2.7340    22.0300  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C71     1
+ATOM     27 H   H13  . FD3  A ?     1 .    -2.5484     2.4492    21.5736  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H13     1
+ATOM     28 H   H12  . FD3  A ?     1 .    -0.8605     2.8964    21.2296  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H12     1
+ATOM     29 C   C72  . FD3  A ?     1 .    -1.1190     1.5670    22.9310  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C72     1
+ATOM     30 H   H15  . FD3  A ?     1 .    -0.8443     0.6955    22.3247  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H15     1
+ATOM     31 H   H14  . FD3  A ?     1 .    -1.9640     1.2801    23.5669  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H14     1
+ATOM     32 C   C74  . FD3  A ?     1 .     0.1300     3.3040    24.3760  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C74     1
+ATOM     33 H   H17  . FD3  A ?     1 .    -0.4830     3.3534    25.2843  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H17     1
+ATOM     34 H   H16  . FD3  A ?     1 .     1.1715     3.4823    24.6671  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H16     1
+ATOM     35 C   C75  . FD3  A ?     1 .    -0.3720     4.4270    23.4370  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C75     1
+ATOM     36 H   H18  . FD3  A ?     1 .     0.3382     4.6016    22.6174  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H18     1
+ATOM     37 H   H19  . FD3  A ?     1 .    -0.4873     5.3610    24.0083  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H19     1
+ATOM     38 N   N40  . FD3  A ?     1 .    -0.0250     1.9370    23.8060  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N40     1
+ATOM     39 H   H20  . FD3  A ?     1 .     0.8474     1.7525    23.2756  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H20     1
+ATOM     40 H   H21  . FD3  A ?     1 .     0.0280     1.2521    24.5854  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H21     1
+ATOM     41 N   N29  . FD3  A ?     1 .    -5.1560     5.1010    22.8930  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N29     1
+ATOM     42 H   H22  . FD3  A ?     1 .    -4.7252     5.8219    23.4721  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H22     1
+ATOM     43 S   S12  . FD3  A ?     1 .    -6.0160     4.3560    24.1820  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  S12     1
+ATOM     44 O   O32  . FD3  A ?     1 .    -7.0700     5.2380    24.6080  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O32     1
+ATOM     45 O   O33  . FD3  A ?     1 .    -6.2660     2.9880    23.8750  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O33     1
+ATOM     46 C   C2   . FD3  A ?     1 .    -4.7590     4.4100    25.3600  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C2     1
+ATOM     47 C   C3   . FD3  A ?     1 .    -4.4710     5.6480    25.9580  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C3     1
+ATOM     48 H   H23  . FD3  A ?     1 .    -5.0520     6.5362    25.7066  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H23     1
+ATOM     49 C   C4   . FD3  A ?     1 .    -3.4430     5.7550    26.9290  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C4     1
+ATOM     50 H   H24  . FD3  A ?     1 .    -3.2352     6.7111    27.4026  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H24     1
+ATOM     51 C   C9   . FD3  A ?     1 .    -3.0190     3.3300    26.6770  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C9     1
+ATOM     52 C   C10  . FD3  A ?     1 .    -2.7100     4.5860    27.2970  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C10     1
+ATOM     53 C   C1   . FD3  A ?     1 .    -4.0540     3.2590    25.7070  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C1     1
+ATOM     54 H   H25  . FD3  A ?     1 .    -4.3160     2.2987    25.2654  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H25     1
+ATOM     55 C   C5   . FD3  A ?     1 .    -1.6680     4.6280    28.2750  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C5     1
+ATOM     56 H   H26  . FD3  A ?     1 .    -1.4336     5.5660    28.7732  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H26     1
+ATOM     57 C   C6   . FD3  A ?     1 .    -0.9450     3.4410    28.6250  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C6     1
+ATOM     58 H   H27  . FD3  A ?     1 .    -0.1749     3.4810    29.3939  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H27     1
+ATOM     59 C   C7   . FD3  A ?     1 .    -1.2660     2.2110    28.0000  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C7     1
+ATOM     60 H   H28  . FD3  A ?     1 .    -0.7470     1.3039    28.3040  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H28     1
+ATOM     61 C   C8   . FD3  A ?     1 .    -2.2910     2.1500    27.0330  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C8     1
+ATOM     62 H   H29  . FD3  A ?     1 .    -2.5607     1.1909    26.5980  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H29     1
+</TopologyFile></Checkpoint>
\ No newline at end of file
diff --git a/protons/tests/cli-tests/run-cli/1D-calibration-checkpoint-0.xml b/protons/tests/cli-tests/run-cli/1D-calibration-checkpoint-0.xml
new file mode 100644
index 0000000..c4d1c77
--- /dev/null
+++ b/protons/tests/cli-tests/run-cli/1D-calibration-checkpoint-0.xml
@@ -0,0 +1,47137 @@
+<Checkpoint runtype="protons-v1" date="2019-03-28 13:43:39.616709"><NCMCProtonDrive temperature_kelvin="300.0" pressure_bar="1.01325" sampling_method="0">
+  <TitratableResidue xmlns:py="http://codespeak.net/lxml/objectify/pytype" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" index="1" name="Chain A Residue FD3 1" state="0" type="FD3">
+    <atom index="0"/>
+    <atom index="1"/>
+    <atom index="3"/>
+    <atom index="5"/>
+    <atom index="7"/>
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+    <atom index="10"/>
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+    <atom index="50"/>
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+    <atom index="60"/>
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+    <atom index="4"/>
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+    <atom index="38"/>
+    <atom index="41"/>
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+    <atom index="55"/>
+    <atom index="57"/>
+    <atom index="59"/>
+    <atom index="61"/>
+    <atom index="16"/>
+    <atom index="39"/>
+    <exception index="5"/>
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+    <exception index="10"/>
+    <exception index="13"/>
+    <exception index="15"/>
+    <exception index="17"/>
+    <exception index="19"/>
+    <exception index="21"/>
+    <exception index="24"/>
+    <exception index="25"/>
+    <exception index="27"/>
+    <exception index="32"/>
+    <exception index="34"/>
+    <exception index="37"/>
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+    <exception index="42"/>
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+    <exception index="51"/>
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+    <exception index="60"/>
+    <exception index="61"/>
+    <exception index="62"/>
+    <exception index="64"/>
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+    <exception index="110"/>
+    <exception index="113"/>
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+    <exception index="124"/>
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+    <exception index="131"/>
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+    <exception index="168"/>
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+    <exception index="171"/>
+    <exception index="173"/>
+    <exception index="175"/>
+    <exception index="176"/>
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+    <exception index="181"/>
+    <exception index="182"/>
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+    <exception index="191"/>
+    <exception index="192"/>
+    <exception index="194"/>
+    <exception index="195"/>
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+    <exception index="198"/>
+    <exception index="199"/>
+    <exception index="201"/>
+    <exception index="203"/>
+    <exception index="204"/>
+    <exception index="206"/>
+    <exception index="207"/>
+    <exception index="208"/>
+    <exception index="211"/>
+    <exception index="213"/>
+    <exception index="214"/>
+    <exception index="218"/>
+    <exception index="219"/>
+    <exception index="220"/>
+    <exception index="222"/>
+    <exception index="223"/>
+    <exception index="225"/>
+    <exception index="227"/>
+    <exception index="228"/>
+    <exception index="231"/>
+    <exception index="233"/>
+    <exception index="235"/>
+    <exception index="237"/>
+    <exception index="240"/>
+    <exception index="242"/>
+    <exception index="246"/>
+    <exception index="248"/>
+    <exception index="249"/>
+    <exception index="251"/>
+    <exception index="254"/>
+    <exception index="258"/>
+    <exception index="260"/>
+    <exception index="262"/>
+    <exception index="264"/>
+    <exception index="266"/>
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+    <exception index="275"/>
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+    <exception index="280"/>
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+    <exception index="285"/>
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+    <exception index="289"/>
+    <exception index="291"/>
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+    <exception index="300"/>
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+    <exception index="332"/>
+    <exception index="333"/>
+    <exception index="334"/>
+    <exception index="336"/>
+    <pka_data border="1" class="dataframe">
+      <thead>
+        <tr style="text-align: right;">
+          <th>pH</th>
+          <th>Temperature (K)</th>
+          <th>Ionic strength (mM)</th>
+          <th>log population</th>
+          <th>State</th>
+        </tr>
+      </thead>
+      <tbody>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-0.209288</td>
+          <td>0.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-1.761733</td>
+          <td>1.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-4.334626</td>
+          <td>2.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.526413</td>
+          <td>3.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.862455</td>
+          <td>4.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.862455</td>
+          <td>5.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-8.414900</td>
+          <td>6.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-8.414900</td>
+          <td>7.0</td>
+        </tr>
+      </tbody>
+    </pka_data>
+    <TitrationState anion_count="0" cation_count="0" g_k="0.0" index="0" proton_count="2" target_weight="None">
+      <charge charge_index="0" py:pytype="str">-0.086300000000000</charge>
+      <charge charge_index="1" py:pytype="str">-0.078100000000000</charge>
+      <charge charge_index="2" py:pytype="str">-0.060000000000000</charge>
+      <charge charge_index="3" py:pytype="str">-0.103200000000000</charge>
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+</NCMCProtonDrive><Integrator currentIntegrator="0" type="CompoundIntegrator" version="1">
+	<Integrator constraintTolerance="1e-07" kineticEnergyExpression="m*v*v/2" randomSeed="0" stepSize=".002" type="CustomIntegrator" version="2">
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+		<Constraint d=".09572" p1="1176" p2="1175"/>
+		<Constraint d=".09572" p1="1177" p2="1175"/>
+		<Constraint d=".09572" p1="1179" p2="1178"/>
+		<Constraint d=".09572" p1="1180" p2="1178"/>
+		<Constraint d=".09572" p1="1182" p2="1181"/>
+		<Constraint d=".09572" p1="1183" p2="1181"/>
+		<Constraint d=".09572" p1="1185" p2="1184"/>
+		<Constraint d=".09572" p1="1186" p2="1184"/>
+		<Constraint d=".09572" p1="1188" p2="1187"/>
+		<Constraint d=".09572" p1="1189" p2="1187"/>
+		<Constraint d=".09572" p1="1191" p2="1190"/>
+		<Constraint d=".09572" p1="1192" p2="1190"/>
+		<Constraint d=".09572" p1="1194" p2="1193"/>
+		<Constraint d=".09572" p1="1195" p2="1193"/>
+		<Constraint d=".09572" p1="1197" p2="1196"/>
+		<Constraint d=".09572" p1="1198" p2="1196"/>
+		<Constraint d=".09572" p1="1200" p2="1199"/>
+		<Constraint d=".09572" p1="1201" p2="1199"/>
+		<Constraint d=".09572" p1="1203" p2="1202"/>
+		<Constraint d=".09572" p1="1204" p2="1202"/>
+		<Constraint d=".09572" p1="1206" p2="1205"/>
+		<Constraint d=".09572" p1="1207" p2="1205"/>
+		<Constraint d=".09572" p1="1209" p2="1208"/>
+		<Constraint d=".09572" p1="1210" p2="1208"/>
+		<Constraint d=".09572" p1="1212" p2="1211"/>
+		<Constraint d=".09572" p1="1213" p2="1211"/>
+		<Constraint d=".09572" p1="1215" p2="1214"/>
+		<Constraint d=".09572" p1="1216" p2="1214"/>
+		<Constraint d=".09572" p1="1218" p2="1217"/>
+		<Constraint d=".09572" p1="1219" p2="1217"/>
+		<Constraint d=".09572" p1="1221" p2="1220"/>
+		<Constraint d=".09572" p1="1222" p2="1220"/>
+		<Constraint d=".09572" p1="1224" p2="1223"/>
+		<Constraint d=".09572" p1="1225" p2="1223"/>
+		<Constraint d=".09572" p1="1227" p2="1226"/>
+		<Constraint d=".09572" p1="1228" p2="1226"/>
+		<Constraint d=".09572" p1="1230" p2="1229"/>
+		<Constraint d=".09572" p1="1231" p2="1229"/>
+		<Constraint d=".09572" p1="1233" p2="1232"/>
+		<Constraint d=".09572" p1="1234" p2="1232"/>
+		<Constraint d=".09572" p1="1236" p2="1235"/>
+		<Constraint d=".09572" p1="1237" p2="1235"/>
+		<Constraint d=".09572" p1="1239" p2="1238"/>
+		<Constraint d=".09572" p1="1240" p2="1238"/>
+		<Constraint d=".09572" p1="1242" p2="1241"/>
+		<Constraint d=".09572" p1="1243" p2="1241"/>
+		<Constraint d=".09572" p1="1245" p2="1244"/>
+		<Constraint d=".09572" p1="1246" p2="1244"/>
+		<Constraint d=".09572" p1="1248" p2="1247"/>
+		<Constraint d=".09572" p1="1249" p2="1247"/>
+		<Constraint d=".09572" p1="1251" p2="1250"/>
+		<Constraint d=".09572" p1="1252" p2="1250"/>
+		<Constraint d=".09572" p1="1254" p2="1253"/>
+		<Constraint d=".09572" p1="1255" p2="1253"/>
+		<Constraint d=".09572" p1="1257" p2="1256"/>
+		<Constraint d=".09572" p1="1258" p2="1256"/>
+		<Constraint d=".09572" p1="1260" p2="1259"/>
+		<Constraint d=".09572" p1="1261" p2="1259"/>
+		<Constraint d=".09572" p1="1263" p2="1262"/>
+		<Constraint d=".09572" p1="1264" p2="1262"/>
+		<Constraint d=".09572" p1="1266" p2="1265"/>
+		<Constraint d=".09572" p1="1267" p2="1265"/>
+		<Constraint d=".09572" p1="1269" p2="1268"/>
+		<Constraint d=".09572" p1="1270" p2="1268"/>
+		<Constraint d=".09572" p1="1272" p2="1271"/>
+		<Constraint d=".09572" p1="1273" p2="1271"/>
+		<Constraint d=".09572" p1="1275" p2="1274"/>
+		<Constraint d=".09572" p1="1276" p2="1274"/>
+		<Constraint d=".09572" p1="1278" p2="1277"/>
+		<Constraint d=".09572" p1="1279" p2="1277"/>
+		<Constraint d=".09572" p1="1281" p2="1280"/>
+		<Constraint d=".09572" p1="1282" p2="1280"/>
+		<Constraint d=".09572" p1="1284" p2="1283"/>
+		<Constraint d=".09572" p1="1285" p2="1283"/>
+		<Constraint d=".09572" p1="1287" p2="1286"/>
+		<Constraint d=".09572" p1="1288" p2="1286"/>
+		<Constraint d=".09572" p1="1290" p2="1289"/>
+		<Constraint d=".09572" p1="1291" p2="1289"/>
+		<Constraint d=".09572" p1="1293" p2="1292"/>
+		<Constraint d=".09572" p1="1294" p2="1292"/>
+		<Constraint d=".09572" p1="1296" p2="1295"/>
+		<Constraint d=".09572" p1="1297" p2="1295"/>
+		<Constraint d=".09572" p1="1299" p2="1298"/>
+		<Constraint d=".09572" p1="1300" p2="1298"/>
+		<Constraint d=".09572" p1="1302" p2="1301"/>
+		<Constraint d=".09572" p1="1303" p2="1301"/>
+		<Constraint d=".09572" p1="1305" p2="1304"/>
+		<Constraint d=".09572" p1="1306" p2="1304"/>
+		<Constraint d=".09572" p1="1308" p2="1307"/>
+		<Constraint d=".09572" p1="1309" p2="1307"/>
+		<Constraint d=".09572" p1="1311" p2="1310"/>
+		<Constraint d=".09572" p1="1312" p2="1310"/>
+		<Constraint d=".09572" p1="1314" p2="1313"/>
+		<Constraint d=".09572" p1="1315" p2="1313"/>
+		<Constraint d=".09572" p1="1317" p2="1316"/>
+		<Constraint d=".09572" p1="1318" p2="1316"/>
+		<Constraint d=".09572" p1="1320" p2="1319"/>
+		<Constraint d=".09572" p1="1321" p2="1319"/>
+		<Constraint d=".09572" p1="1323" p2="1322"/>
+		<Constraint d=".09572" p1="1324" p2="1322"/>
+		<Constraint d=".09572" p1="1326" p2="1325"/>
+		<Constraint d=".09572" p1="1327" p2="1325"/>
+		<Constraint d=".09572" p1="1329" p2="1328"/>
+		<Constraint d=".09572" p1="1330" p2="1328"/>
+		<Constraint d=".09572" p1="1332" p2="1331"/>
+		<Constraint d=".09572" p1="1333" p2="1331"/>
+		<Constraint d=".09572" p1="1335" p2="1334"/>
+		<Constraint d=".09572" p1="1336" p2="1334"/>
+		<Constraint d=".09572" p1="1338" p2="1337"/>
+		<Constraint d=".09572" p1="1339" p2="1337"/>
+		<Constraint d=".09572" p1="1341" p2="1340"/>
+		<Constraint d=".09572" p1="1342" p2="1340"/>
+		<Constraint d=".09572" p1="1344" p2="1343"/>
+		<Constraint d=".09572" p1="1345" p2="1343"/>
+		<Constraint d=".09572" p1="1347" p2="1346"/>
+		<Constraint d=".09572" p1="1348" p2="1346"/>
+		<Constraint d=".09572" p1="1350" p2="1349"/>
+		<Constraint d=".09572" p1="1351" p2="1349"/>
+		<Constraint d=".09572" p1="1353" p2="1352"/>
+		<Constraint d=".09572" p1="1354" p2="1352"/>
+		<Constraint d=".09572" p1="1356" p2="1355"/>
+		<Constraint d=".09572" p1="1357" p2="1355"/>
+		<Constraint d=".09572" p1="1359" p2="1358"/>
+		<Constraint d=".09572" p1="1360" p2="1358"/>
+		<Constraint d=".09572" p1="1362" p2="1361"/>
+		<Constraint d=".09572" p1="1363" p2="1361"/>
+		<Constraint d=".09572" p1="1365" p2="1364"/>
+		<Constraint d=".09572" p1="1366" p2="1364"/>
+		<Constraint d=".09572" p1="1368" p2="1367"/>
+		<Constraint d=".09572" p1="1369" p2="1367"/>
+		<Constraint d=".09572" p1="1371" p2="1370"/>
+		<Constraint d=".09572" p1="1372" p2="1370"/>
+		<Constraint d=".09572" p1="1374" p2="1373"/>
+		<Constraint d=".09572" p1="1375" p2="1373"/>
+		<Constraint d=".09572" p1="1377" p2="1376"/>
+		<Constraint d=".09572" p1="1378" p2="1376"/>
+		<Constraint d=".09572" p1="1380" p2="1379"/>
+		<Constraint d=".09572" p1="1381" p2="1379"/>
+		<Constraint d=".09572" p1="1383" p2="1382"/>
+		<Constraint d=".09572" p1="1384" p2="1382"/>
+		<Constraint d=".09572" p1="1386" p2="1385"/>
+		<Constraint d=".09572" p1="1387" p2="1385"/>
+		<Constraint d=".09572" p1="1389" p2="1388"/>
+		<Constraint d=".09572" p1="1390" p2="1388"/>
+		<Constraint d=".09572" p1="1392" p2="1391"/>
+		<Constraint d=".09572" p1="1393" p2="1391"/>
+		<Constraint d=".09572" p1="1395" p2="1394"/>
+		<Constraint d=".09572" p1="1396" p2="1394"/>
+		<Constraint d=".09572" p1="1398" p2="1397"/>
+		<Constraint d=".09572" p1="1399" p2="1397"/>
+		<Constraint d=".09572" p1="1401" p2="1400"/>
+		<Constraint d=".09572" p1="1402" p2="1400"/>
+		<Constraint d=".09572" p1="1404" p2="1403"/>
+		<Constraint d=".09572" p1="1405" p2="1403"/>
+		<Constraint d=".09572" p1="1407" p2="1406"/>
+		<Constraint d=".09572" p1="1408" p2="1406"/>
+		<Constraint d=".09572" p1="1410" p2="1409"/>
+		<Constraint d=".09572" p1="1411" p2="1409"/>
+		<Constraint d=".09572" p1="1413" p2="1412"/>
+		<Constraint d=".09572" p1="1414" p2="1412"/>
+		<Constraint d=".09572" p1="1416" p2="1415"/>
+		<Constraint d=".09572" p1="1417" p2="1415"/>
+		<Constraint d=".09572" p1="1419" p2="1418"/>
+		<Constraint d=".09572" p1="1420" p2="1418"/>
+		<Constraint d=".09572" p1="1422" p2="1421"/>
+		<Constraint d=".09572" p1="1423" p2="1421"/>
+		<Constraint d=".09572" p1="1425" p2="1424"/>
+		<Constraint d=".09572" p1="1426" p2="1424"/>
+		<Constraint d=".09572" p1="1428" p2="1427"/>
+		<Constraint d=".09572" p1="1429" p2="1427"/>
+		<Constraint d=".09572" p1="1431" p2="1430"/>
+		<Constraint d=".09572" p1="1432" p2="1430"/>
+		<Constraint d=".09572" p1="1434" p2="1433"/>
+		<Constraint d=".09572" p1="1435" p2="1433"/>
+		<Constraint d=".09572" p1="1437" p2="1436"/>
+		<Constraint d=".09572" p1="1438" p2="1436"/>
+		<Constraint d=".09572" p1="1440" p2="1439"/>
+		<Constraint d=".09572" p1="1441" p2="1439"/>
+		<Constraint d=".09572" p1="1443" p2="1442"/>
+		<Constraint d=".09572" p1="1444" p2="1442"/>
+		<Constraint d=".09572" p1="1446" p2="1445"/>
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+		<Constraint d=".09572" p1="1513" p2="1511"/>
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+		<Constraint d=".09572" p1="1681" p2="1679"/>
+		<Constraint d=".09572" p1="1683" p2="1682"/>
+		<Constraint d=".09572" p1="1684" p2="1682"/>
+		<Constraint d=".09572" p1="1686" p2="1685"/>
+		<Constraint d=".09572" p1="1687" p2="1685"/>
+		<Constraint d=".09572" p1="1689" p2="1688"/>
+		<Constraint d=".09572" p1="1690" p2="1688"/>
+		<Constraint d=".09572" p1="1692" p2="1691"/>
+		<Constraint d=".09572" p1="1693" p2="1691"/>
+		<Constraint d=".09572" p1="1695" p2="1694"/>
+		<Constraint d=".09572" p1="1696" p2="1694"/>
+		<Constraint d=".09572" p1="1698" p2="1697"/>
+		<Constraint d=".09572" p1="1699" p2="1697"/>
+		<Constraint d=".09572" p1="1701" p2="1700"/>
+		<Constraint d=".09572" p1="1702" p2="1700"/>
+		<Constraint d=".09572" p1="1704" p2="1703"/>
+		<Constraint d=".09572" p1="1705" p2="1703"/>
+		<Constraint d=".09572" p1="1707" p2="1706"/>
+		<Constraint d=".09572" p1="1708" p2="1706"/>
+		<Constraint d=".09572" p1="1710" p2="1709"/>
+		<Constraint d=".09572" p1="1711" p2="1709"/>
+		<Constraint d=".09572" p1="1713" p2="1712"/>
+		<Constraint d=".09572" p1="1714" p2="1712"/>
+		<Constraint d=".09572" p1="1716" p2="1715"/>
+		<Constraint d=".09572" p1="1717" p2="1715"/>
+		<Constraint d=".09572" p1="1719" p2="1718"/>
+		<Constraint d=".09572" p1="1720" p2="1718"/>
+		<Constraint d=".09572" p1="1722" p2="1721"/>
+		<Constraint d=".09572" p1="1723" p2="1721"/>
+		<Constraint d=".09572" p1="1725" p2="1724"/>
+		<Constraint d=".09572" p1="1726" p2="1724"/>
+		<Constraint d=".09572" p1="1728" p2="1727"/>
+		<Constraint d=".09572" p1="1729" p2="1727"/>
+		<Constraint d=".09572" p1="1731" p2="1730"/>
+		<Constraint d=".09572" p1="1732" p2="1730"/>
+		<Constraint d=".09572" p1="1734" p2="1733"/>
+		<Constraint d=".09572" p1="1735" p2="1733"/>
+		<Constraint d=".09572" p1="1737" p2="1736"/>
+		<Constraint d=".09572" p1="1738" p2="1736"/>
+		<Constraint d=".09572" p1="1740" p2="1739"/>
+		<Constraint d=".09572" p1="1741" p2="1739"/>
+		<Constraint d=".09572" p1="1743" p2="1742"/>
+		<Constraint d=".09572" p1="1744" p2="1742"/>
+		<Constraint d=".09572" p1="1746" p2="1745"/>
+		<Constraint d=".09572" p1="1747" p2="1745"/>
+		<Constraint d=".09572" p1="1749" p2="1748"/>
+		<Constraint d=".09572" p1="1750" p2="1748"/>
+		<Constraint d=".09572" p1="1752" p2="1751"/>
+		<Constraint d=".09572" p1="1753" p2="1751"/>
+		<Constraint d=".09572" p1="1755" p2="1754"/>
+		<Constraint d=".09572" p1="1756" p2="1754"/>
+		<Constraint d=".09572" p1="1758" p2="1757"/>
+		<Constraint d=".09572" p1="1759" p2="1757"/>
+		<Constraint d=".09572" p1="1761" p2="1760"/>
+		<Constraint d=".09572" p1="1762" p2="1760"/>
+		<Constraint d=".09572" p1="1764" p2="1763"/>
+		<Constraint d=".09572" p1="1765" p2="1763"/>
+		<Constraint d=".09572" p1="1767" p2="1766"/>
+		<Constraint d=".09572" p1="1768" p2="1766"/>
+		<Constraint d=".09572" p1="1770" p2="1769"/>
+		<Constraint d=".09572" p1="1771" p2="1769"/>
+		<Constraint d=".09572" p1="1773" p2="1772"/>
+		<Constraint d=".09572" p1="1774" p2="1772"/>
+		<Constraint d=".09572" p1="1776" p2="1775"/>
+		<Constraint d=".09572" p1="1777" p2="1775"/>
+		<Constraint d=".09572" p1="1779" p2="1778"/>
+		<Constraint d=".09572" p1="1780" p2="1778"/>
+		<Constraint d=".09572" p1="1782" p2="1781"/>
+		<Constraint d=".09572" p1="1783" p2="1781"/>
+		<Constraint d=".09572" p1="1785" p2="1784"/>
+		<Constraint d=".09572" p1="1786" p2="1784"/>
+		<Constraint d=".09572" p1="1788" p2="1787"/>
+		<Constraint d=".09572" p1="1789" p2="1787"/>
+		<Constraint d=".09572" p1="1791" p2="1790"/>
+		<Constraint d=".09572" p1="1792" p2="1790"/>
+		<Constraint d=".09572" p1="1794" p2="1793"/>
+		<Constraint d=".09572" p1="1795" p2="1793"/>
+		<Constraint d=".09572" p1="1797" p2="1796"/>
+		<Constraint d=".09572" p1="1798" p2="1796"/>
+		<Constraint d=".09572" p1="1800" p2="1799"/>
+		<Constraint d=".09572" p1="1801" p2="1799"/>
+		<Constraint d=".09572" p1="1803" p2="1802"/>
+		<Constraint d=".09572" p1="1804" p2="1802"/>
+		<Constraint d=".09572" p1="1806" p2="1805"/>
+		<Constraint d=".09572" p1="1807" p2="1805"/>
+		<Constraint d=".09572" p1="1809" p2="1808"/>
+		<Constraint d=".09572" p1="1810" p2="1808"/>
+		<Constraint d=".09572" p1="1812" p2="1811"/>
+		<Constraint d=".09572" p1="1813" p2="1811"/>
+		<Constraint d=".09572" p1="1815" p2="1814"/>
+		<Constraint d=".09572" p1="1816" p2="1814"/>
+		<Constraint d=".09572" p1="1818" p2="1817"/>
+		<Constraint d=".09572" p1="1819" p2="1817"/>
+		<Constraint d=".09572" p1="1821" p2="1820"/>
+		<Constraint d=".09572" p1="1822" p2="1820"/>
+		<Constraint d=".09572" p1="1824" p2="1823"/>
+		<Constraint d=".09572" p1="1825" p2="1823"/>
+		<Constraint d=".09572" p1="1827" p2="1826"/>
+		<Constraint d=".09572" p1="1828" p2="1826"/>
+		<Constraint d=".09572" p1="1830" p2="1829"/>
+		<Constraint d=".09572" p1="1831" p2="1829"/>
+		<Constraint d=".09572" p1="1833" p2="1832"/>
+		<Constraint d=".09572" p1="1834" p2="1832"/>
+		<Constraint d=".09572" p1="1836" p2="1835"/>
+		<Constraint d=".09572" p1="1837" p2="1835"/>
+		<Constraint d=".09572" p1="1839" p2="1838"/>
+		<Constraint d=".09572" p1="1840" p2="1838"/>
+		<Constraint d=".09572" p1="1842" p2="1841"/>
+		<Constraint d=".09572" p1="1843" p2="1841"/>
+		<Constraint d=".09572" p1="1845" p2="1844"/>
+		<Constraint d=".09572" p1="1846" p2="1844"/>
+		<Constraint d=".09572" p1="1848" p2="1847"/>
+		<Constraint d=".09572" p1="1849" p2="1847"/>
+		<Constraint d=".09572" p1="1851" p2="1850"/>
+		<Constraint d=".09572" p1="1852" p2="1850"/>
+		<Constraint d=".09572" p1="1854" p2="1853"/>
+		<Constraint d=".09572" p1="1855" p2="1853"/>
+		<Constraint d=".09572" p1="1857" p2="1856"/>
+		<Constraint d=".09572" p1="1858" p2="1856"/>
+		<Constraint d=".09572" p1="1860" p2="1859"/>
+		<Constraint d=".09572" p1="1861" p2="1859"/>
+		<Constraint d=".09572" p1="1863" p2="1862"/>
+		<Constraint d=".09572" p1="1864" p2="1862"/>
+		<Constraint d=".09572" p1="1866" p2="1865"/>
+		<Constraint d=".09572" p1="1867" p2="1865"/>
+		<Constraint d=".09572" p1="1869" p2="1868"/>
+		<Constraint d=".09572" p1="1870" p2="1868"/>
+		<Constraint d=".09572" p1="1872" p2="1871"/>
+		<Constraint d=".09572" p1="1873" p2="1871"/>
+		<Constraint d=".09572" p1="1875" p2="1874"/>
+		<Constraint d=".09572" p1="1876" p2="1874"/>
+		<Constraint d=".09572" p1="1878" p2="1877"/>
+		<Constraint d=".09572" p1="1879" p2="1877"/>
+		<Constraint d=".09572" p1="1881" p2="1880"/>
+		<Constraint d=".09572" p1="1882" p2="1880"/>
+		<Constraint d=".09572" p1="1884" p2="1883"/>
+		<Constraint d=".09572" p1="1885" p2="1883"/>
+		<Constraint d=".09572" p1="1887" p2="1886"/>
+		<Constraint d=".09572" p1="1888" p2="1886"/>
+		<Constraint d=".09572" p1="1890" p2="1889"/>
+		<Constraint d=".09572" p1="1891" p2="1889"/>
+		<Constraint d=".09572" p1="1893" p2="1892"/>
+		<Constraint d=".09572" p1="1894" p2="1892"/>
+		<Constraint d=".09572" p1="1896" p2="1895"/>
+		<Constraint d=".09572" p1="1897" p2="1895"/>
+		<Constraint d=".09572" p1="1899" p2="1898"/>
+		<Constraint d=".09572" p1="1900" p2="1898"/>
+		<Constraint d=".09572" p1="1902" p2="1901"/>
+		<Constraint d=".09572" p1="1903" p2="1901"/>
+		<Constraint d=".09572" p1="1905" p2="1904"/>
+		<Constraint d=".09572" p1="1906" p2="1904"/>
+		<Constraint d=".09572" p1="1908" p2="1907"/>
+		<Constraint d=".09572" p1="1909" p2="1907"/>
+		<Constraint d=".09572" p1="1911" p2="1910"/>
+		<Constraint d=".09572" p1="1912" p2="1910"/>
+		<Constraint d=".09572" p1="1914" p2="1913"/>
+		<Constraint d=".09572" p1="1915" p2="1913"/>
+		<Constraint d=".09572" p1="1917" p2="1916"/>
+		<Constraint d=".09572" p1="1918" p2="1916"/>
+		<Constraint d=".09572" p1="1920" p2="1919"/>
+		<Constraint d=".09572" p1="1921" p2="1919"/>
+		<Constraint d=".09572" p1="1923" p2="1922"/>
+		<Constraint d=".09572" p1="1924" p2="1922"/>
+		<Constraint d=".09572" p1="1926" p2="1925"/>
+		<Constraint d=".09572" p1="1927" p2="1925"/>
+		<Constraint d=".09572" p1="1929" p2="1928"/>
+		<Constraint d=".09572" p1="1930" p2="1928"/>
+		<Constraint d=".09572" p1="1932" p2="1931"/>
+		<Constraint d=".09572" p1="1933" p2="1931"/>
+		<Constraint d=".09572" p1="1935" p2="1934"/>
+		<Constraint d=".09572" p1="1936" p2="1934"/>
+		<Constraint d=".09572" p1="1938" p2="1937"/>
+		<Constraint d=".09572" p1="1939" p2="1937"/>
+		<Constraint d=".09572" p1="1941" p2="1940"/>
+		<Constraint d=".09572" p1="1942" p2="1940"/>
+		<Constraint d=".09572" p1="1944" p2="1943"/>
+		<Constraint d=".09572" p1="1945" p2="1943"/>
+		<Constraint d=".09572" p1="1947" p2="1946"/>
+		<Constraint d=".09572" p1="1948" p2="1946"/>
+		<Constraint d=".09572" p1="1950" p2="1949"/>
+		<Constraint d=".09572" p1="1951" p2="1949"/>
+		<Constraint d=".09572" p1="1953" p2="1952"/>
+		<Constraint d=".09572" p1="1954" p2="1952"/>
+		<Constraint d=".09572" p1="1956" p2="1955"/>
+		<Constraint d=".09572" p1="1957" p2="1955"/>
+		<Constraint d=".09572" p1="1959" p2="1958"/>
+		<Constraint d=".09572" p1="1960" p2="1958"/>
+		<Constraint d=".09572" p1="1962" p2="1961"/>
+		<Constraint d=".09572" p1="1963" p2="1961"/>
+		<Constraint d=".09572" p1="1965" p2="1964"/>
+		<Constraint d=".09572" p1="1966" p2="1964"/>
+		<Constraint d=".09572" p1="1968" p2="1967"/>
+		<Constraint d=".09572" p1="1969" p2="1967"/>
+		<Constraint d=".09572" p1="1971" p2="1970"/>
+		<Constraint d=".09572" p1="1972" p2="1970"/>
+		<Constraint d=".09572" p1="1974" p2="1973"/>
+		<Constraint d=".09572" p1="1975" p2="1973"/>
+		<Constraint d=".09572" p1="1977" p2="1976"/>
+		<Constraint d=".09572" p1="1978" p2="1976"/>
+		<Constraint d=".09572" p1="1980" p2="1979"/>
+		<Constraint d=".09572" p1="1981" p2="1979"/>
+		<Constraint d=".09572" p1="1983" p2="1982"/>
+		<Constraint d=".09572" p1="1984" p2="1982"/>
+		<Constraint d=".09572" p1="1986" p2="1985"/>
+		<Constraint d=".09572" p1="1987" p2="1985"/>
+		<Constraint d=".09572" p1="1989" p2="1988"/>
+		<Constraint d=".09572" p1="1990" p2="1988"/>
+		<Constraint d=".09572" p1="1992" p2="1991"/>
+		<Constraint d=".09572" p1="1993" p2="1991"/>
+		<Constraint d=".09572" p1="1995" p2="1994"/>
+		<Constraint d=".09572" p1="1996" p2="1994"/>
+		<Constraint d=".09572" p1="1998" p2="1997"/>
+		<Constraint d=".09572" p1="1999" p2="1997"/>
+		<Constraint d=".09572" p1="2001" p2="2000"/>
+		<Constraint d=".09572" p1="2002" p2="2000"/>
+		<Constraint d=".09572" p1="2004" p2="2003"/>
+		<Constraint d=".09572" p1="2005" p2="2003"/>
+		<Constraint d=".09572" p1="2007" p2="2006"/>
+		<Constraint d=".09572" p1="2008" p2="2006"/>
+		<Constraint d=".09572" p1="2010" p2="2009"/>
+		<Constraint d=".09572" p1="2011" p2="2009"/>
+		<Constraint d=".09572" p1="2013" p2="2012"/>
+		<Constraint d=".09572" p1="2014" p2="2012"/>
+		<Constraint d=".09572" p1="2016" p2="2015"/>
+		<Constraint d=".09572" p1="2017" p2="2015"/>
+		<Constraint d=".09572" p1="2019" p2="2018"/>
+		<Constraint d=".09572" p1="2020" p2="2018"/>
+		<Constraint d=".09572" p1="2022" p2="2021"/>
+		<Constraint d=".09572" p1="2023" p2="2021"/>
+		<Constraint d=".09572" p1="2025" p2="2024"/>
+		<Constraint d=".09572" p1="2026" p2="2024"/>
+		<Constraint d=".09572" p1="2028" p2="2027"/>
+		<Constraint d=".09572" p1="2029" p2="2027"/>
+		<Constraint d=".09572" p1="2031" p2="2030"/>
+		<Constraint d=".09572" p1="2032" p2="2030"/>
+		<Constraint d=".09572" p1="2034" p2="2033"/>
+		<Constraint d=".09572" p1="2035" p2="2033"/>
+		<Constraint d=".09572" p1="2037" p2="2036"/>
+		<Constraint d=".09572" p1="2038" p2="2036"/>
+		<Constraint d=".09572" p1="2040" p2="2039"/>
+		<Constraint d=".09572" p1="2041" p2="2039"/>
+		<Constraint d=".09572" p1="2043" p2="2042"/>
+		<Constraint d=".09572" p1="2044" p2="2042"/>
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+		<Constraint d=".09572" p1="2047" p2="2045"/>
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+		<Constraint d=".09572" p1="2053" p2="2051"/>
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+		<Constraint d=".09572" p1="2056" p2="2054"/>
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+		<Constraint d=".09572" p1="2059" p2="2057"/>
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+		<Constraint d=".09572" p1="2064" p2="2063"/>
+		<Constraint d=".09572" p1="2065" p2="2063"/>
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+		<Constraint d=".09572" p1="2070" p2="2069"/>
+		<Constraint d=".09572" p1="2071" p2="2069"/>
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+		<Constraint d=".09572" p1="2080" p2="2078"/>
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+		<Constraint d=".09572" p1="2083" p2="2081"/>
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+		<Constraint d=".09572" p1="2086" p2="2084"/>
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+		<Constraint d=".09572" p1="2092" p2="2090"/>
+		<Constraint d=".09572" p1="2094" p2="2093"/>
+		<Constraint d=".09572" p1="2095" p2="2093"/>
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+		<Constraint d=".09572" p1="2100" p2="2099"/>
+		<Constraint d=".09572" p1="2101" p2="2099"/>
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+		<Constraint d=".09572" p1="2104" p2="2102"/>
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+		<Constraint d=".09572" p1="2110" p2="2108"/>
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+		<Constraint d=".09572" p1="2116" p2="2114"/>
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+		<Constraint d=".09572" p1="2119" p2="2117"/>
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+		<Constraint d=".09572" p1="2122" p2="2120"/>
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+		<Constraint d=".09572" p1="2161" p2="2159"/>
+		<Constraint d=".09572" p1="2163" p2="2162"/>
+		<Constraint d=".09572" p1="2164" p2="2162"/>
+		<Constraint d=".09572" p1="2166" p2="2165"/>
+		<Constraint d=".09572" p1="2167" p2="2165"/>
+		<Constraint d=".09572" p1="2169" p2="2168"/>
+		<Constraint d=".09572" p1="2170" p2="2168"/>
+		<Constraint d=".09572" p1="2172" p2="2171"/>
+		<Constraint d=".09572" p1="2173" p2="2171"/>
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+		<Constraint d=".09572" p1="2176" p2="2174"/>
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+		<Constraint d=".09572" p1="2182" p2="2180"/>
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+		<Constraint d=".09572" p1="2185" p2="2183"/>
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+		<Constraint d=".09572" p1="2188" p2="2186"/>
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+		<Constraint d=".15139006545247014" p1="1371" p2="1372"/>
+		<Constraint d=".15139006545247014" p1="1374" p2="1375"/>
+		<Constraint d=".15139006545247014" p1="1377" p2="1378"/>
+		<Constraint d=".15139006545247014" p1="1380" p2="1381"/>
+		<Constraint d=".15139006545247014" p1="1383" p2="1384"/>
+		<Constraint d=".15139006545247014" p1="1386" p2="1387"/>
+		<Constraint d=".15139006545247014" p1="1389" p2="1390"/>
+		<Constraint d=".15139006545247014" p1="1392" p2="1393"/>
+		<Constraint d=".15139006545247014" p1="1395" p2="1396"/>
+		<Constraint d=".15139006545247014" p1="1398" p2="1399"/>
+		<Constraint d=".15139006545247014" p1="1401" p2="1402"/>
+		<Constraint d=".15139006545247014" p1="1404" p2="1405"/>
+		<Constraint d=".15139006545247014" p1="1407" p2="1408"/>
+		<Constraint d=".15139006545247014" p1="1410" p2="1411"/>
+		<Constraint d=".15139006545247014" p1="1413" p2="1414"/>
+		<Constraint d=".15139006545247014" p1="1416" p2="1417"/>
+		<Constraint d=".15139006545247014" p1="1419" p2="1420"/>
+		<Constraint d=".15139006545247014" p1="1422" p2="1423"/>
+		<Constraint d=".15139006545247014" p1="1425" p2="1426"/>
+		<Constraint d=".15139006545247014" p1="1428" p2="1429"/>
+		<Constraint d=".15139006545247014" p1="1431" p2="1432"/>
+		<Constraint d=".15139006545247014" p1="1434" p2="1435"/>
+		<Constraint d=".15139006545247014" p1="1437" p2="1438"/>
+		<Constraint d=".15139006545247014" p1="1440" p2="1441"/>
+		<Constraint d=".15139006545247014" p1="1443" p2="1444"/>
+		<Constraint d=".15139006545247014" p1="1446" p2="1447"/>
+		<Constraint d=".15139006545247014" p1="1449" p2="1450"/>
+		<Constraint d=".15139006545247014" p1="1452" p2="1453"/>
+		<Constraint d=".15139006545247014" p1="1455" p2="1456"/>
+		<Constraint d=".15139006545247014" p1="1458" p2="1459"/>
+		<Constraint d=".15139006545247014" p1="1461" p2="1462"/>
+		<Constraint d=".15139006545247014" p1="1464" p2="1465"/>
+		<Constraint d=".15139006545247014" p1="1467" p2="1468"/>
+		<Constraint d=".15139006545247014" p1="1470" p2="1471"/>
+		<Constraint d=".15139006545247014" p1="1473" p2="1474"/>
+		<Constraint d=".15139006545247014" p1="1476" p2="1477"/>
+		<Constraint d=".15139006545247014" p1="1479" p2="1480"/>
+		<Constraint d=".15139006545247014" p1="1482" p2="1483"/>
+		<Constraint d=".15139006545247014" p1="1485" p2="1486"/>
+		<Constraint d=".15139006545247014" p1="1488" p2="1489"/>
+		<Constraint d=".15139006545247014" p1="1491" p2="1492"/>
+		<Constraint d=".15139006545247014" p1="1494" p2="1495"/>
+		<Constraint d=".15139006545247014" p1="1497" p2="1498"/>
+		<Constraint d=".15139006545247014" p1="1500" p2="1501"/>
+		<Constraint d=".15139006545247014" p1="1503" p2="1504"/>
+		<Constraint d=".15139006545247014" p1="1506" p2="1507"/>
+		<Constraint d=".15139006545247014" p1="1509" p2="1510"/>
+		<Constraint d=".15139006545247014" p1="1512" p2="1513"/>
+		<Constraint d=".15139006545247014" p1="1515" p2="1516"/>
+		<Constraint d=".15139006545247014" p1="1518" p2="1519"/>
+		<Constraint d=".15139006545247014" p1="1521" p2="1522"/>
+		<Constraint d=".15139006545247014" p1="1524" p2="1525"/>
+		<Constraint d=".15139006545247014" p1="1527" p2="1528"/>
+		<Constraint d=".15139006545247014" p1="1530" p2="1531"/>
+		<Constraint d=".15139006545247014" p1="1533" p2="1534"/>
+		<Constraint d=".15139006545247014" p1="1536" p2="1537"/>
+		<Constraint d=".15139006545247014" p1="1539" p2="1540"/>
+		<Constraint d=".15139006545247014" p1="1542" p2="1543"/>
+		<Constraint d=".15139006545247014" p1="1545" p2="1546"/>
+		<Constraint d=".15139006545247014" p1="1548" p2="1549"/>
+		<Constraint d=".15139006545247014" p1="1551" p2="1552"/>
+		<Constraint d=".15139006545247014" p1="1554" p2="1555"/>
+		<Constraint d=".15139006545247014" p1="1557" p2="1558"/>
+		<Constraint d=".15139006545247014" p1="1560" p2="1561"/>
+		<Constraint d=".15139006545247014" p1="1563" p2="1564"/>
+		<Constraint d=".15139006545247014" p1="1566" p2="1567"/>
+		<Constraint d=".15139006545247014" p1="1569" p2="1570"/>
+		<Constraint d=".15139006545247014" p1="1572" p2="1573"/>
+		<Constraint d=".15139006545247014" p1="1575" p2="1576"/>
+		<Constraint d=".15139006545247014" p1="1578" p2="1579"/>
+		<Constraint d=".15139006545247014" p1="1581" p2="1582"/>
+		<Constraint d=".15139006545247014" p1="1584" p2="1585"/>
+		<Constraint d=".15139006545247014" p1="1587" p2="1588"/>
+		<Constraint d=".15139006545247014" p1="1590" p2="1591"/>
+		<Constraint d=".15139006545247014" p1="1593" p2="1594"/>
+		<Constraint d=".15139006545247014" p1="1596" p2="1597"/>
+		<Constraint d=".15139006545247014" p1="1599" p2="1600"/>
+		<Constraint d=".15139006545247014" p1="1602" p2="1603"/>
+		<Constraint d=".15139006545247014" p1="1605" p2="1606"/>
+		<Constraint d=".15139006545247014" p1="1608" p2="1609"/>
+		<Constraint d=".15139006545247014" p1="1611" p2="1612"/>
+		<Constraint d=".15139006545247014" p1="1614" p2="1615"/>
+		<Constraint d=".15139006545247014" p1="1617" p2="1618"/>
+		<Constraint d=".15139006545247014" p1="1620" p2="1621"/>
+		<Constraint d=".15139006545247014" p1="1623" p2="1624"/>
+		<Constraint d=".15139006545247014" p1="1626" p2="1627"/>
+		<Constraint d=".15139006545247014" p1="1629" p2="1630"/>
+		<Constraint d=".15139006545247014" p1="1632" p2="1633"/>
+		<Constraint d=".15139006545247014" p1="1635" p2="1636"/>
+		<Constraint d=".15139006545247014" p1="1638" p2="1639"/>
+		<Constraint d=".15139006545247014" p1="1641" p2="1642"/>
+		<Constraint d=".15139006545247014" p1="1644" p2="1645"/>
+		<Constraint d=".15139006545247014" p1="1647" p2="1648"/>
+		<Constraint d=".15139006545247014" p1="1650" p2="1651"/>
+		<Constraint d=".15139006545247014" p1="1653" p2="1654"/>
+		<Constraint d=".15139006545247014" p1="1656" p2="1657"/>
+		<Constraint d=".15139006545247014" p1="1659" p2="1660"/>
+		<Constraint d=".15139006545247014" p1="1662" p2="1663"/>
+		<Constraint d=".15139006545247014" p1="1665" p2="1666"/>
+		<Constraint d=".15139006545247014" p1="1668" p2="1669"/>
+		<Constraint d=".15139006545247014" p1="1671" p2="1672"/>
+		<Constraint d=".15139006545247014" p1="1674" p2="1675"/>
+		<Constraint d=".15139006545247014" p1="1677" p2="1678"/>
+		<Constraint d=".15139006545247014" p1="1680" p2="1681"/>
+		<Constraint d=".15139006545247014" p1="1683" p2="1684"/>
+		<Constraint d=".15139006545247014" p1="1686" p2="1687"/>
+		<Constraint d=".15139006545247014" p1="1689" p2="1690"/>
+		<Constraint d=".15139006545247014" p1="1692" p2="1693"/>
+		<Constraint d=".15139006545247014" p1="1695" p2="1696"/>
+		<Constraint d=".15139006545247014" p1="1698" p2="1699"/>
+		<Constraint d=".15139006545247014" p1="1701" p2="1702"/>
+		<Constraint d=".15139006545247014" p1="1704" p2="1705"/>
+		<Constraint d=".15139006545247014" p1="1707" p2="1708"/>
+		<Constraint d=".15139006545247014" p1="1710" p2="1711"/>
+		<Constraint d=".15139006545247014" p1="1713" p2="1714"/>
+		<Constraint d=".15139006545247014" p1="1716" p2="1717"/>
+		<Constraint d=".15139006545247014" p1="1719" p2="1720"/>
+		<Constraint d=".15139006545247014" p1="1722" p2="1723"/>
+		<Constraint d=".15139006545247014" p1="1725" p2="1726"/>
+		<Constraint d=".15139006545247014" p1="1728" p2="1729"/>
+		<Constraint d=".15139006545247014" p1="1731" p2="1732"/>
+		<Constraint d=".15139006545247014" p1="1734" p2="1735"/>
+		<Constraint d=".15139006545247014" p1="1737" p2="1738"/>
+		<Constraint d=".15139006545247014" p1="1740" p2="1741"/>
+		<Constraint d=".15139006545247014" p1="1743" p2="1744"/>
+		<Constraint d=".15139006545247014" p1="1746" p2="1747"/>
+		<Constraint d=".15139006545247014" p1="1749" p2="1750"/>
+		<Constraint d=".15139006545247014" p1="1752" p2="1753"/>
+		<Constraint d=".15139006545247014" p1="1755" p2="1756"/>
+		<Constraint d=".15139006545247014" p1="1758" p2="1759"/>
+		<Constraint d=".15139006545247014" p1="1761" p2="1762"/>
+		<Constraint d=".15139006545247014" p1="1764" p2="1765"/>
+		<Constraint d=".15139006545247014" p1="1767" p2="1768"/>
+		<Constraint d=".15139006545247014" p1="1770" p2="1771"/>
+		<Constraint d=".15139006545247014" p1="1773" p2="1774"/>
+		<Constraint d=".15139006545247014" p1="1776" p2="1777"/>
+		<Constraint d=".15139006545247014" p1="1779" p2="1780"/>
+		<Constraint d=".15139006545247014" p1="1782" p2="1783"/>
+		<Constraint d=".15139006545247014" p1="1785" p2="1786"/>
+		<Constraint d=".15139006545247014" p1="1788" p2="1789"/>
+		<Constraint d=".15139006545247014" p1="1791" p2="1792"/>
+		<Constraint d=".15139006545247014" p1="1794" p2="1795"/>
+		<Constraint d=".15139006545247014" p1="1797" p2="1798"/>
+		<Constraint d=".15139006545247014" p1="1800" p2="1801"/>
+		<Constraint d=".15139006545247014" p1="1803" p2="1804"/>
+		<Constraint d=".15139006545247014" p1="1806" p2="1807"/>
+		<Constraint d=".15139006545247014" p1="1809" p2="1810"/>
+		<Constraint d=".15139006545247014" p1="1812" p2="1813"/>
+		<Constraint d=".15139006545247014" p1="1815" p2="1816"/>
+		<Constraint d=".15139006545247014" p1="1818" p2="1819"/>
+		<Constraint d=".15139006545247014" p1="1821" p2="1822"/>
+		<Constraint d=".15139006545247014" p1="1824" p2="1825"/>
+		<Constraint d=".15139006545247014" p1="1827" p2="1828"/>
+		<Constraint d=".15139006545247014" p1="1830" p2="1831"/>
+		<Constraint d=".15139006545247014" p1="1833" p2="1834"/>
+		<Constraint d=".15139006545247014" p1="1836" p2="1837"/>
+		<Constraint d=".15139006545247014" p1="1839" p2="1840"/>
+		<Constraint d=".15139006545247014" p1="1842" p2="1843"/>
+		<Constraint d=".15139006545247014" p1="1845" p2="1846"/>
+		<Constraint d=".15139006545247014" p1="1848" p2="1849"/>
+		<Constraint d=".15139006545247014" p1="1851" p2="1852"/>
+		<Constraint d=".15139006545247014" p1="1854" p2="1855"/>
+		<Constraint d=".15139006545247014" p1="1857" p2="1858"/>
+		<Constraint d=".15139006545247014" p1="1860" p2="1861"/>
+		<Constraint d=".15139006545247014" p1="1863" p2="1864"/>
+		<Constraint d=".15139006545247014" p1="1866" p2="1867"/>
+		<Constraint d=".15139006545247014" p1="1869" p2="1870"/>
+		<Constraint d=".15139006545247014" p1="1872" p2="1873"/>
+		<Constraint d=".15139006545247014" p1="1875" p2="1876"/>
+		<Constraint d=".15139006545247014" p1="1878" p2="1879"/>
+		<Constraint d=".15139006545247014" p1="1881" p2="1882"/>
+		<Constraint d=".15139006545247014" p1="1884" p2="1885"/>
+		<Constraint d=".15139006545247014" p1="1887" p2="1888"/>
+		<Constraint d=".15139006545247014" p1="1890" p2="1891"/>
+		<Constraint d=".15139006545247014" p1="1893" p2="1894"/>
+		<Constraint d=".15139006545247014" p1="1896" p2="1897"/>
+		<Constraint d=".15139006545247014" p1="1899" p2="1900"/>
+		<Constraint d=".15139006545247014" p1="1902" p2="1903"/>
+		<Constraint d=".15139006545247014" p1="1905" p2="1906"/>
+		<Constraint d=".15139006545247014" p1="1908" p2="1909"/>
+		<Constraint d=".15139006545247014" p1="1911" p2="1912"/>
+		<Constraint d=".15139006545247014" p1="1914" p2="1915"/>
+		<Constraint d=".15139006545247014" p1="1917" p2="1918"/>
+		<Constraint d=".15139006545247014" p1="1920" p2="1921"/>
+		<Constraint d=".15139006545247014" p1="1923" p2="1924"/>
+		<Constraint d=".15139006545247014" p1="1926" p2="1927"/>
+		<Constraint d=".15139006545247014" p1="1929" p2="1930"/>
+		<Constraint d=".15139006545247014" p1="1932" p2="1933"/>
+		<Constraint d=".15139006545247014" p1="1935" p2="1936"/>
+		<Constraint d=".15139006545247014" p1="1938" p2="1939"/>
+		<Constraint d=".15139006545247014" p1="1941" p2="1942"/>
+		<Constraint d=".15139006545247014" p1="1944" p2="1945"/>
+		<Constraint d=".15139006545247014" p1="1947" p2="1948"/>
+		<Constraint d=".15139006545247014" p1="1950" p2="1951"/>
+		<Constraint d=".15139006545247014" p1="1953" p2="1954"/>
+		<Constraint d=".15139006545247014" p1="1956" p2="1957"/>
+		<Constraint d=".15139006545247014" p1="1959" p2="1960"/>
+		<Constraint d=".15139006545247014" p1="1962" p2="1963"/>
+		<Constraint d=".15139006545247014" p1="1965" p2="1966"/>
+		<Constraint d=".15139006545247014" p1="1968" p2="1969"/>
+		<Constraint d=".15139006545247014" p1="1971" p2="1972"/>
+		<Constraint d=".15139006545247014" p1="1974" p2="1975"/>
+		<Constraint d=".15139006545247014" p1="1977" p2="1978"/>
+		<Constraint d=".15139006545247014" p1="1980" p2="1981"/>
+		<Constraint d=".15139006545247014" p1="1983" p2="1984"/>
+		<Constraint d=".15139006545247014" p1="1986" p2="1987"/>
+		<Constraint d=".15139006545247014" p1="1989" p2="1990"/>
+		<Constraint d=".15139006545247014" p1="1992" p2="1993"/>
+		<Constraint d=".15139006545247014" p1="1995" p2="1996"/>
+		<Constraint d=".15139006545247014" p1="1998" p2="1999"/>
+		<Constraint d=".15139006545247014" p1="2001" p2="2002"/>
+		<Constraint d=".15139006545247014" p1="2004" p2="2005"/>
+		<Constraint d=".15139006545247014" p1="2007" p2="2008"/>
+		<Constraint d=".15139006545247014" p1="2010" p2="2011"/>
+		<Constraint d=".15139006545247014" p1="2013" p2="2014"/>
+		<Constraint d=".15139006545247014" p1="2016" p2="2017"/>
+		<Constraint d=".15139006545247014" p1="2019" p2="2020"/>
+		<Constraint d=".15139006545247014" p1="2022" p2="2023"/>
+		<Constraint d=".15139006545247014" p1="2025" p2="2026"/>
+		<Constraint d=".15139006545247014" p1="2028" p2="2029"/>
+		<Constraint d=".15139006545247014" p1="2031" p2="2032"/>
+		<Constraint d=".15139006545247014" p1="2034" p2="2035"/>
+		<Constraint d=".15139006545247014" p1="2037" p2="2038"/>
+		<Constraint d=".15139006545247014" p1="2040" p2="2041"/>
+		<Constraint d=".15139006545247014" p1="2043" p2="2044"/>
+		<Constraint d=".15139006545247014" p1="2046" p2="2047"/>
+		<Constraint d=".15139006545247014" p1="2049" p2="2050"/>
+		<Constraint d=".15139006545247014" p1="2052" p2="2053"/>
+		<Constraint d=".15139006545247014" p1="2055" p2="2056"/>
+		<Constraint d=".15139006545247014" p1="2058" p2="2059"/>
+		<Constraint d=".15139006545247014" p1="2061" p2="2062"/>
+		<Constraint d=".15139006545247014" p1="2064" p2="2065"/>
+		<Constraint d=".15139006545247014" p1="2067" p2="2068"/>
+		<Constraint d=".15139006545247014" p1="2070" p2="2071"/>
+		<Constraint d=".15139006545247014" p1="2073" p2="2074"/>
+		<Constraint d=".15139006545247014" p1="2076" p2="2077"/>
+		<Constraint d=".15139006545247014" p1="2079" p2="2080"/>
+		<Constraint d=".15139006545247014" p1="2082" p2="2083"/>
+		<Constraint d=".15139006545247014" p1="2085" p2="2086"/>
+		<Constraint d=".15139006545247014" p1="2088" p2="2089"/>
+		<Constraint d=".15139006545247014" p1="2091" p2="2092"/>
+		<Constraint d=".15139006545247014" p1="2094" p2="2095"/>
+		<Constraint d=".15139006545247014" p1="2097" p2="2098"/>
+		<Constraint d=".15139006545247014" p1="2100" p2="2101"/>
+		<Constraint d=".15139006545247014" p1="2103" p2="2104"/>
+		<Constraint d=".15139006545247014" p1="2106" p2="2107"/>
+		<Constraint d=".15139006545247014" p1="2109" p2="2110"/>
+		<Constraint d=".15139006545247014" p1="2112" p2="2113"/>
+		<Constraint d=".15139006545247014" p1="2115" p2="2116"/>
+		<Constraint d=".15139006545247014" p1="2118" p2="2119"/>
+		<Constraint d=".15139006545247014" p1="2121" p2="2122"/>
+		<Constraint d=".15139006545247014" p1="2124" p2="2125"/>
+		<Constraint d=".15139006545247014" p1="2127" p2="2128"/>
+		<Constraint d=".15139006545247014" p1="2130" p2="2131"/>
+		<Constraint d=".15139006545247014" p1="2133" p2="2134"/>
+		<Constraint d=".15139006545247014" p1="2136" p2="2137"/>
+		<Constraint d=".15139006545247014" p1="2139" p2="2140"/>
+		<Constraint d=".15139006545247014" p1="2142" p2="2143"/>
+		<Constraint d=".15139006545247014" p1="2145" p2="2146"/>
+		<Constraint d=".15139006545247014" p1="2148" p2="2149"/>
+		<Constraint d=".15139006545247014" p1="2151" p2="2152"/>
+		<Constraint d=".15139006545247014" p1="2154" p2="2155"/>
+		<Constraint d=".15139006545247014" p1="2157" p2="2158"/>
+		<Constraint d=".15139006545247014" p1="2160" p2="2161"/>
+		<Constraint d=".15139006545247014" p1="2163" p2="2164"/>
+		<Constraint d=".15139006545247014" p1="2166" p2="2167"/>
+		<Constraint d=".15139006545247014" p1="2169" p2="2170"/>
+		<Constraint d=".15139006545247014" p1="2172" p2="2173"/>
+		<Constraint d=".15139006545247014" p1="2175" p2="2176"/>
+		<Constraint d=".15139006545247014" p1="2178" p2="2179"/>
+		<Constraint d=".15139006545247014" p1="2181" p2="2182"/>
+		<Constraint d=".15139006545247014" p1="2184" p2="2185"/>
+		<Constraint d=".15139006545247014" p1="2187" p2="2188"/>
+		<Constraint d=".15139006545247014" p1="2190" p2="2191"/>
+		<Constraint d=".15139006545247014" p1="2193" p2="2194"/>
+		<Constraint d=".15139006545247014" p1="2196" p2="2197"/>
+		<Constraint d=".15139006545247014" p1="2199" p2="2200"/>
+		<Constraint d=".15139006545247014" p1="2202" p2="2203"/>
+		<Constraint d=".15139006545247014" p1="2205" p2="2206"/>
+		<Constraint d=".15139006545247014" p1="2208" p2="2209"/>
+		<Constraint d=".15139006545247014" p1="2211" p2="2212"/>
+		<Constraint d=".15139006545247014" p1="2214" p2="2215"/>
+		<Constraint d=".15139006545247014" p1="2217" p2="2218"/>
+		<Constraint d=".15139006545247014" p1="2220" p2="2221"/>
+		<Constraint d=".15139006545247014" p1="2223" p2="2224"/>
+		<Constraint d=".15139006545247014" p1="2226" p2="2227"/>
+		<Constraint d=".15139006545247014" p1="2229" p2="2230"/>
+		<Constraint d=".15139006545247014" p1="2232" p2="2233"/>
+		<Constraint d=".15139006545247014" p1="2235" p2="2236"/>
+		<Constraint d=".15139006545247014" p1="2238" p2="2239"/>
+		<Constraint d=".15139006545247014" p1="2241" p2="2242"/>
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+		<Constraint d=".15139006545247014" p1="3120" p2="3121"/>
+		<Constraint d=".15139006545247014" p1="3123" p2="3124"/>
+		<Constraint d=".15139006545247014" p1="3126" p2="3127"/>
+		<Constraint d=".15139006545247014" p1="3129" p2="3130"/>
+		<Constraint d=".15139006545247014" p1="3132" p2="3133"/>
+		<Constraint d=".15139006545247014" p1="3135" p2="3136"/>
+		<Constraint d=".15139006545247014" p1="3138" p2="3139"/>
+		<Constraint d=".15139006545247014" p1="3141" p2="3142"/>
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+		<Constraint d=".15139006545247014" p1="3150" p2="3151"/>
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+		<Constraint d=".15139006545247014" p1="3159" p2="3160"/>
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+		<Constraint d=".15139006545247014" p1="3165" p2="3166"/>
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+		<Constraint d=".15139006545247014" p1="3171" p2="3172"/>
+		<Constraint d=".15139006545247014" p1="3174" p2="3175"/>
+		<Constraint d=".15139006545247014" p1="3177" p2="3178"/>
+		<Constraint d=".15139006545247014" p1="3180" p2="3181"/>
+		<Constraint d=".15139006545247014" p1="3183" p2="3184"/>
+		<Constraint d=".15139006545247014" p1="3186" p2="3187"/>
+		<Constraint d=".15139006545247014" p1="3189" p2="3190"/>
+		<Constraint d=".15139006545247014" p1="3192" p2="3193"/>
+		<Constraint d=".15139006545247014" p1="3195" p2="3196"/>
+		<Constraint d=".15139006545247014" p1="3198" p2="3199"/>
+		<Constraint d=".15139006545247014" p1="3201" p2="3202"/>
+		<Constraint d=".15139006545247014" p1="3204" p2="3205"/>
+		<Constraint d=".15139006545247014" p1="3207" p2="3208"/>
+		<Constraint d=".15139006545247014" p1="3210" p2="3211"/>
+		<Constraint d=".15139006545247014" p1="3213" p2="3214"/>
+		<Constraint d=".15139006545247014" p1="3216" p2="3217"/>
+		<Constraint d=".15139006545247014" p1="3219" p2="3220"/>
+		<Constraint d=".15139006545247014" p1="3222" p2="3223"/>
+		<Constraint d=".15139006545247014" p1="3225" p2="3226"/>
+		<Constraint d=".15139006545247014" p1="3228" p2="3229"/>
+		<Constraint d=".15139006545247014" p1="3231" p2="3232"/>
+		<Constraint d=".15139006545247014" p1="3234" p2="3235"/>
+		<Constraint d=".15139006545247014" p1="3237" p2="3238"/>
+		<Constraint d=".15139006545247014" p1="3240" p2="3241"/>
+		<Constraint d=".15139006545247014" p1="3243" p2="3244"/>
+		<Constraint d=".15139006545247014" p1="3246" p2="3247"/>
+		<Constraint d=".15139006545247014" p1="3249" p2="3250"/>
+		<Constraint d=".15139006545247014" p1="3252" p2="3253"/>
+		<Constraint d=".15139006545247014" p1="3255" p2="3256"/>
+		<Constraint d=".15139006545247014" p1="3258" p2="3259"/>
+		<Constraint d=".15139006545247014" p1="3261" p2="3262"/>
+		<Constraint d=".15139006545247014" p1="3264" p2="3265"/>
+		<Constraint d=".15139006545247014" p1="3267" p2="3268"/>
+		<Constraint d=".15139006545247014" p1="3270" p2="3271"/>
+		<Constraint d=".15139006545247014" p1="3273" p2="3274"/>
+		<Constraint d=".15139006545247014" p1="3276" p2="3277"/>
+		<Constraint d=".15139006545247014" p1="3279" p2="3280"/>
+		<Constraint d=".15139006545247014" p1="3282" p2="3283"/>
+		<Constraint d=".15139006545247014" p1="3285" p2="3286"/>
+		<Constraint d=".15139006545247014" p1="3288" p2="3289"/>
+		<Constraint d=".15139006545247014" p1="3291" p2="3292"/>
+		<Constraint d=".15139006545247014" p1="3294" p2="3295"/>
+		<Constraint d=".15139006545247014" p1="3297" p2="3298"/>
+		<Constraint d=".15139006545247014" p1="3300" p2="3301"/>
+		<Constraint d=".15139006545247014" p1="3303" p2="3304"/>
+		<Constraint d=".15139006545247014" p1="3306" p2="3307"/>
+		<Constraint d=".15139006545247014" p1="3309" p2="3310"/>
+		<Constraint d=".15139006545247014" p1="3312" p2="3313"/>
+		<Constraint d=".15139006545247014" p1="3315" p2="3316"/>
+		<Constraint d=".15139006545247014" p1="3318" p2="3319"/>
+		<Constraint d=".15139006545247014" p1="3321" p2="3322"/>
+		<Constraint d=".15139006545247014" p1="3324" p2="3325"/>
+		<Constraint d=".15139006545247014" p1="3327" p2="3328"/>
+		<Constraint d=".15139006545247014" p1="3330" p2="3331"/>
+		<Constraint d=".15139006545247014" p1="3333" p2="3334"/>
+		<Constraint d=".15139006545247014" p1="3336" p2="3337"/>
+		<Constraint d=".15139006545247014" p1="3339" p2="3340"/>
+		<Constraint d=".15139006545247014" p1="3342" p2="3343"/>
+		<Constraint d=".15139006545247014" p1="3345" p2="3346"/>
+		<Constraint d=".15139006545247014" p1="3348" p2="3349"/>
+		<Constraint d=".15139006545247014" p1="3351" p2="3352"/>
+		<Constraint d=".15139006545247014" p1="3354" p2="3355"/>
+		<Constraint d=".15139006545247014" p1="3357" p2="3358"/>
+		<Constraint d=".15139006545247014" p1="3360" p2="3361"/>
+		<Constraint d=".15139006545247014" p1="3363" p2="3364"/>
+		<Constraint d=".15139006545247014" p1="3366" p2="3367"/>
+		<Constraint d=".15139006545247014" p1="3369" p2="3370"/>
+		<Constraint d=".15139006545247014" p1="3372" p2="3373"/>
+		<Constraint d=".15139006545247014" p1="3375" p2="3376"/>
+		<Constraint d=".15139006545247014" p1="3378" p2="3379"/>
+		<Constraint d=".15139006545247014" p1="3381" p2="3382"/>
+		<Constraint d=".15139006545247014" p1="3384" p2="3385"/>
+		<Constraint d=".15139006545247014" p1="3387" p2="3388"/>
+		<Constraint d=".15139006545247014" p1="3390" p2="3391"/>
+		<Constraint d=".15139006545247014" p1="3393" p2="3394"/>
+		<Constraint d=".15139006545247014" p1="3396" p2="3397"/>
+		<Constraint d=".15139006545247014" p1="3399" p2="3400"/>
+		<Constraint d=".15139006545247014" p1="3402" p2="3403"/>
+		<Constraint d=".15139006545247014" p1="3405" p2="3406"/>
+		<Constraint d=".15139006545247014" p1="3408" p2="3409"/>
+		<Constraint d=".15139006545247014" p1="3411" p2="3412"/>
+		<Constraint d=".15139006545247014" p1="3414" p2="3415"/>
+		<Constraint d=".15139006545247014" p1="3417" p2="3418"/>
+		<Constraint d=".15139006545247014" p1="3420" p2="3421"/>
+		<Constraint d=".15139006545247014" p1="3423" p2="3424"/>
+		<Constraint d=".15139006545247014" p1="3426" p2="3427"/>
+		<Constraint d=".15139006545247014" p1="3429" p2="3430"/>
+		<Constraint d=".15139006545247014" p1="3432" p2="3433"/>
+		<Constraint d=".15139006545247014" p1="3435" p2="3436"/>
+		<Constraint d=".15139006545247014" p1="3438" p2="3439"/>
+		<Constraint d=".15139006545247014" p1="3441" p2="3442"/>
+		<Constraint d=".15139006545247014" p1="3444" p2="3445"/>
+		<Constraint d=".15139006545247014" p1="3447" p2="3448"/>
+		<Constraint d=".15139006545247014" p1="3450" p2="3451"/>
+		<Constraint d=".15139006545247014" p1="3453" p2="3454"/>
+		<Constraint d=".15139006545247014" p1="3456" p2="3457"/>
+		<Constraint d=".15139006545247014" p1="3459" p2="3460"/>
+		<Constraint d=".15139006545247014" p1="3462" p2="3463"/>
+		<Constraint d=".15139006545247014" p1="3465" p2="3466"/>
+		<Constraint d=".15139006545247014" p1="3468" p2="3469"/>
+		<Constraint d=".15139006545247014" p1="3471" p2="3472"/>
+		<Constraint d=".15139006545247014" p1="3474" p2="3475"/>
+		<Constraint d=".15139006545247014" p1="3477" p2="3478"/>
+		<Constraint d=".15139006545247014" p1="3480" p2="3481"/>
+		<Constraint d=".15139006545247014" p1="3483" p2="3484"/>
+		<Constraint d=".15139006545247014" p1="3486" p2="3487"/>
+		<Constraint d=".15139006545247014" p1="3489" p2="3490"/>
+		<Constraint d=".15139006545247014" p1="3492" p2="3493"/>
+		<Constraint d=".15139006545247014" p1="3495" p2="3496"/>
+		<Constraint d=".15139006545247014" p1="3498" p2="3499"/>
+		<Constraint d=".15139006545247014" p1="3501" p2="3502"/>
+		<Constraint d=".15139006545247014" p1="3504" p2="3505"/>
+		<Constraint d=".15139006545247014" p1="3507" p2="3508"/>
+		<Constraint d=".15139006545247014" p1="3510" p2="3511"/>
+		<Constraint d=".15139006545247014" p1="3513" p2="3514"/>
+		<Constraint d=".15139006545247014" p1="3516" p2="3517"/>
+		<Constraint d=".15139006545247014" p1="3519" p2="3520"/>
+		<Constraint d=".15139006545247014" p1="3522" p2="3523"/>
+		<Constraint d=".15139006545247014" p1="3525" p2="3526"/>
+		<Constraint d=".15139006545247014" p1="3528" p2="3529"/>
+		<Constraint d=".15139006545247014" p1="3531" p2="3532"/>
+		<Constraint d=".15139006545247014" p1="3534" p2="3535"/>
+		<Constraint d=".15139006545247014" p1="3537" p2="3538"/>
+		<Constraint d=".15139006545247014" p1="3540" p2="3541"/>
+		<Constraint d=".15139006545247014" p1="3543" p2="3544"/>
+		<Constraint d=".15139006545247014" p1="3546" p2="3547"/>
+		<Constraint d=".15139006545247014" p1="3549" p2="3550"/>
+		<Constraint d=".15139006545247014" p1="3552" p2="3553"/>
+		<Constraint d=".15139006545247014" p1="3555" p2="3556"/>
+		<Constraint d=".15139006545247014" p1="3558" p2="3559"/>
+		<Constraint d=".15139006545247014" p1="3561" p2="3562"/>
+		<Constraint d=".15139006545247014" p1="3564" p2="3565"/>
+		<Constraint d=".15139006545247014" p1="3567" p2="3568"/>
+		<Constraint d=".15139006545247014" p1="3570" p2="3571"/>
+		<Constraint d=".15139006545247014" p1="3573" p2="3574"/>
+		<Constraint d=".15139006545247014" p1="3576" p2="3577"/>
+		<Constraint d=".15139006545247014" p1="3579" p2="3580"/>
+		<Constraint d=".15139006545247014" p1="3582" p2="3583"/>
+		<Constraint d=".15139006545247014" p1="3585" p2="3586"/>
+		<Constraint d=".15139006545247014" p1="3588" p2="3589"/>
+		<Constraint d=".15139006545247014" p1="3591" p2="3592"/>
+		<Constraint d=".15139006545247014" p1="3594" p2="3595"/>
+		<Constraint d=".15139006545247014" p1="3597" p2="3598"/>
+		<Constraint d=".15139006545247014" p1="3600" p2="3601"/>
+		<Constraint d=".15139006545247014" p1="3603" p2="3604"/>
+		<Constraint d=".15139006545247014" p1="3606" p2="3607"/>
+		<Constraint d=".15139006545247014" p1="3609" p2="3610"/>
+		<Constraint d=".15139006545247014" p1="3612" p2="3613"/>
+		<Constraint d=".15139006545247014" p1="3615" p2="3616"/>
+		<Constraint d=".15139006545247014" p1="3618" p2="3619"/>
+		<Constraint d=".15139006545247014" p1="3621" p2="3622"/>
+		<Constraint d=".15139006545247014" p1="3624" p2="3625"/>
+		<Constraint d=".15139006545247014" p1="3627" p2="3628"/>
+		<Constraint d=".15139006545247014" p1="3630" p2="3631"/>
+		<Constraint d=".15139006545247014" p1="3633" p2="3634"/>
+		<Constraint d=".15139006545247014" p1="3636" p2="3637"/>
+		<Constraint d=".15139006545247014" p1="3639" p2="3640"/>
+		<Constraint d=".15139006545247014" p1="3642" p2="3643"/>
+		<Constraint d=".15139006545247014" p1="3645" p2="3646"/>
+		<Constraint d=".15139006545247014" p1="3648" p2="3649"/>
+		<Constraint d=".15139006545247014" p1="3651" p2="3652"/>
+		<Constraint d=".15139006545247014" p1="3654" p2="3655"/>
+		<Constraint d=".15139006545247014" p1="3657" p2="3658"/>
+		<Constraint d=".15139006545247014" p1="3660" p2="3661"/>
+		<Constraint d=".15139006545247014" p1="3663" p2="3664"/>
+		<Constraint d=".15139006545247014" p1="3666" p2="3667"/>
+		<Constraint d=".15139006545247014" p1="3669" p2="3670"/>
+		<Constraint d=".15139006545247014" p1="3672" p2="3673"/>
+		<Constraint d=".15139006545247014" p1="3675" p2="3676"/>
+		<Constraint d=".15139006545247014" p1="3678" p2="3679"/>
+		<Constraint d=".15139006545247014" p1="3681" p2="3682"/>
+		<Constraint d=".15139006545247014" p1="3684" p2="3685"/>
+		<Constraint d=".15139006545247014" p1="3687" p2="3688"/>
+		<Constraint d=".15139006545247014" p1="3690" p2="3691"/>
+		<Constraint d=".15139006545247014" p1="3693" p2="3694"/>
+		<Constraint d=".15139006545247014" p1="3696" p2="3697"/>
+		<Constraint d=".15139006545247014" p1="3699" p2="3700"/>
+		<Constraint d=".15139006545247014" p1="3702" p2="3703"/>
+		<Constraint d=".15139006545247014" p1="3705" p2="3706"/>
+		<Constraint d=".15139006545247014" p1="3708" p2="3709"/>
+		<Constraint d=".15139006545247014" p1="3711" p2="3712"/>
+		<Constraint d=".15139006545247014" p1="3714" p2="3715"/>
+		<Constraint d=".15139006545247014" p1="3717" p2="3718"/>
+		<Constraint d=".15139006545247014" p1="3720" p2="3721"/>
+		<Constraint d=".15139006545247014" p1="3723" p2="3724"/>
+		<Constraint d=".15139006545247014" p1="3726" p2="3727"/>
+		<Constraint d=".15139006545247014" p1="3729" p2="3730"/>
+		<Constraint d=".15139006545247014" p1="3732" p2="3733"/>
+		<Constraint d=".15139006545247014" p1="3735" p2="3736"/>
+		<Constraint d=".15139006545247014" p1="3738" p2="3739"/>
+		<Constraint d=".15139006545247014" p1="3741" p2="3742"/>
+		<Constraint d=".15139006545247014" p1="3744" p2="3745"/>
+		<Constraint d=".15139006545247014" p1="3747" p2="3748"/>
+		<Constraint d=".15139006545247014" p1="3750" p2="3751"/>
+		<Constraint d=".15139006545247014" p1="3753" p2="3754"/>
+		<Constraint d=".15139006545247014" p1="3756" p2="3757"/>
+		<Constraint d=".15139006545247014" p1="3759" p2="3760"/>
+		<Constraint d=".15139006545247014" p1="3762" p2="3763"/>
+		<Constraint d=".15139006545247014" p1="3765" p2="3766"/>
+		<Constraint d=".15139006545247014" p1="3768" p2="3769"/>
+		<Constraint d=".15139006545247014" p1="3771" p2="3772"/>
+		<Constraint d=".15139006545247014" p1="3774" p2="3775"/>
+		<Constraint d=".15139006545247014" p1="3777" p2="3778"/>
+		<Constraint d=".15139006545247014" p1="3780" p2="3781"/>
+		<Constraint d=".15139006545247014" p1="3783" p2="3784"/>
+		<Constraint d=".15139006545247014" p1="3786" p2="3787"/>
+		<Constraint d=".15139006545247014" p1="3789" p2="3790"/>
+		<Constraint d=".15139006545247014" p1="3792" p2="3793"/>
+		<Constraint d=".15139006545247014" p1="3795" p2="3796"/>
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+		<Constraint d=".15139006545247014" p1="3801" p2="3802"/>
+		<Constraint d=".15139006545247014" p1="3804" p2="3805"/>
+		<Constraint d=".15139006545247014" p1="3807" p2="3808"/>
+		<Constraint d=".15139006545247014" p1="3810" p2="3811"/>
+		<Constraint d=".15139006545247014" p1="3813" p2="3814"/>
+		<Constraint d=".15139006545247014" p1="3816" p2="3817"/>
+		<Constraint d=".15139006545247014" p1="3819" p2="3820"/>
+		<Constraint d=".15139006545247014" p1="3822" p2="3823"/>
+		<Constraint d=".15139006545247014" p1="3825" p2="3826"/>
+		<Constraint d=".15139006545247014" p1="3828" p2="3829"/>
+		<Constraint d=".15139006545247014" p1="3831" p2="3832"/>
+		<Constraint d=".15139006545247014" p1="3834" p2="3835"/>
+		<Constraint d=".15139006545247014" p1="3837" p2="3838"/>
+		<Constraint d=".15139006545247014" p1="3840" p2="3841"/>
+		<Constraint d=".15139006545247014" p1="3843" p2="3844"/>
+		<Constraint d=".15139006545247014" p1="3846" p2="3847"/>
+		<Constraint d=".15139006545247014" p1="3849" p2="3850"/>
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+		<Constraint d=".15139006545247014" p1="3855" p2="3856"/>
+		<Constraint d=".15139006545247014" p1="3858" p2="3859"/>
+		<Constraint d=".15139006545247014" p1="3861" p2="3862"/>
+		<Constraint d=".15139006545247014" p1="3864" p2="3865"/>
+		<Constraint d=".15139006545247014" p1="3867" p2="3868"/>
+		<Constraint d=".15139006545247014" p1="3870" p2="3871"/>
+		<Constraint d=".15139006545247014" p1="3873" p2="3874"/>
+		<Constraint d=".15139006545247014" p1="3876" p2="3877"/>
+		<Constraint d=".15139006545247014" p1="3879" p2="3880"/>
+		<Constraint d=".15139006545247014" p1="3882" p2="3883"/>
+		<Constraint d=".15139006545247014" p1="3885" p2="3886"/>
+		<Constraint d=".15139006545247014" p1="3888" p2="3889"/>
+		<Constraint d=".15139006545247014" p1="3891" p2="3892"/>
+		<Constraint d=".15139006545247014" p1="3894" p2="3895"/>
+		<Constraint d=".15139006545247014" p1="3897" p2="3898"/>
+		<Constraint d=".15139006545247014" p1="3900" p2="3901"/>
+		<Constraint d=".15139006545247014" p1="3903" p2="3904"/>
+		<Constraint d=".15139006545247014" p1="3906" p2="3907"/>
+		<Constraint d=".15139006545247014" p1="3909" p2="3910"/>
+		<Constraint d=".15139006545247014" p1="3912" p2="3913"/>
+		<Constraint d=".15139006545247014" p1="3915" p2="3916"/>
+		<Constraint d=".15139006545247014" p1="3918" p2="3919"/>
+		<Constraint d=".15139006545247014" p1="3921" p2="3922"/>
+		<Constraint d=".15139006545247014" p1="3924" p2="3925"/>
+		<Constraint d=".15139006545247014" p1="3927" p2="3928"/>
+		<Constraint d=".15139006545247014" p1="3930" p2="3931"/>
+		<Constraint d=".15139006545247014" p1="3933" p2="3934"/>
+		<Constraint d=".15139006545247014" p1="3936" p2="3937"/>
+		<Constraint d=".15139006545247014" p1="3939" p2="3940"/>
+		<Constraint d=".15139006545247014" p1="3942" p2="3943"/>
+		<Constraint d=".15139006545247014" p1="3945" p2="3946"/>
+		<Constraint d=".15139006545247014" p1="3948" p2="3949"/>
+		<Constraint d=".15139006545247014" p1="3951" p2="3952"/>
+		<Constraint d=".15139006545247014" p1="3954" p2="3955"/>
+		<Constraint d=".15139006545247014" p1="3957" p2="3958"/>
+		<Constraint d=".15139006545247014" p1="3960" p2="3961"/>
+		<Constraint d=".15139006545247014" p1="3963" p2="3964"/>
+		<Constraint d=".15139006545247014" p1="3966" p2="3967"/>
+		<Constraint d=".15139006545247014" p1="3969" p2="3970"/>
+		<Constraint d=".15139006545247014" p1="3972" p2="3973"/>
+	</Constraints>
+	<Forces>
+		<Force forceGroup="0" type="PeriodicTorsionForce" usesPeriodic="0" version="2">
+			<Torsions>
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+				<Exception eps="0" p1="1118" p2="1120" q="0" sig="1"/>
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+				<Exception eps="0" p1="1160" p2="1161" q="0" sig="1"/>
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+				<Exception eps="0" p1="1164" p2="1165" q="0" sig="1"/>
+				<Exception eps="0" p1="1166" p2="1167" q="0" sig="1"/>
+				<Exception eps="0" p1="1166" p2="1168" q="0" sig="1"/>
+				<Exception eps="0" p1="1167" p2="1168" q="0" sig="1"/>
+				<Exception eps="0" p1="1169" p2="1170" q="0" sig="1"/>
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+				<Exception eps="0" p1="1175" p2="1176" q="0" sig="1"/>
+				<Exception eps="0" p1="1175" p2="1177" q="0" sig="1"/>
+				<Exception eps="0" p1="1176" p2="1177" q="0" sig="1"/>
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+				<Exception eps="0" p1="1179" p2="1180" q="0" sig="1"/>
+				<Exception eps="0" p1="1181" p2="1182" q="0" sig="1"/>
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+				<Exception eps="0" p1="1182" p2="1183" q="0" sig="1"/>
+				<Exception eps="0" p1="1184" p2="1185" q="0" sig="1"/>
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+				<Exception eps="0" p1="1190" p2="1191" q="0" sig="1"/>
+				<Exception eps="0" p1="1190" p2="1192" q="0" sig="1"/>
+				<Exception eps="0" p1="1191" p2="1192" q="0" sig="1"/>
+				<Exception eps="0" p1="1193" p2="1194" q="0" sig="1"/>
+				<Exception eps="0" p1="1193" p2="1195" q="0" sig="1"/>
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+				<Exception eps="0" p1="1196" p2="1197" q="0" sig="1"/>
+				<Exception eps="0" p1="1196" p2="1198" q="0" sig="1"/>
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+				<Exception eps="0" p1="1199" p2="1200" q="0" sig="1"/>
+				<Exception eps="0" p1="1199" p2="1201" q="0" sig="1"/>
+				<Exception eps="0" p1="1200" p2="1201" q="0" sig="1"/>
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+				<Exception eps="0" p1="1215" p2="1216" q="0" sig="1"/>
+				<Exception eps="0" p1="1217" p2="1218" q="0" sig="1"/>
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+				<Exception eps="0" p1="1220" p2="1221" q="0" sig="1"/>
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+				<Exception eps="0" p1="1226" p2="1227" q="0" sig="1"/>
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+				<Exception eps="0" p1="1229" p2="1230" q="0" sig="1"/>
+				<Exception eps="0" p1="1229" p2="1231" q="0" sig="1"/>
+				<Exception eps="0" p1="1230" p2="1231" q="0" sig="1"/>
+				<Exception eps="0" p1="1232" p2="1233" q="0" sig="1"/>
+				<Exception eps="0" p1="1232" p2="1234" q="0" sig="1"/>
+				<Exception eps="0" p1="1233" p2="1234" q="0" sig="1"/>
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+				<Exception eps="0" p1="1829" p2="1831" q="0" sig="1"/>
+				<Exception eps="0" p1="1830" p2="1831" q="0" sig="1"/>
+				<Exception eps="0" p1="1832" p2="1833" q="0" sig="1"/>
+				<Exception eps="0" p1="1832" p2="1834" q="0" sig="1"/>
+				<Exception eps="0" p1="1833" p2="1834" q="0" sig="1"/>
+				<Exception eps="0" p1="1835" p2="1836" q="0" sig="1"/>
+				<Exception eps="0" p1="1835" p2="1837" q="0" sig="1"/>
+				<Exception eps="0" p1="1836" p2="1837" q="0" sig="1"/>
+				<Exception eps="0" p1="1838" p2="1839" q="0" sig="1"/>
+				<Exception eps="0" p1="1838" p2="1840" q="0" sig="1"/>
+				<Exception eps="0" p1="1839" p2="1840" q="0" sig="1"/>
+				<Exception eps="0" p1="1841" p2="1842" q="0" sig="1"/>
+				<Exception eps="0" p1="1841" p2="1843" q="0" sig="1"/>
+				<Exception eps="0" p1="1842" p2="1843" q="0" sig="1"/>
+				<Exception eps="0" p1="1844" p2="1845" q="0" sig="1"/>
+				<Exception eps="0" p1="1844" p2="1846" q="0" sig="1"/>
+				<Exception eps="0" p1="1845" p2="1846" q="0" sig="1"/>
+				<Exception eps="0" p1="1847" p2="1848" q="0" sig="1"/>
+				<Exception eps="0" p1="1847" p2="1849" q="0" sig="1"/>
+				<Exception eps="0" p1="1848" p2="1849" q="0" sig="1"/>
+				<Exception eps="0" p1="1850" p2="1851" q="0" sig="1"/>
+				<Exception eps="0" p1="1850" p2="1852" q="0" sig="1"/>
+				<Exception eps="0" p1="1851" p2="1852" q="0" sig="1"/>
+				<Exception eps="0" p1="1853" p2="1854" q="0" sig="1"/>
+				<Exception eps="0" p1="1853" p2="1855" q="0" sig="1"/>
+				<Exception eps="0" p1="1854" p2="1855" q="0" sig="1"/>
+				<Exception eps="0" p1="1856" p2="1857" q="0" sig="1"/>
+				<Exception eps="0" p1="1856" p2="1858" q="0" sig="1"/>
+				<Exception eps="0" p1="1857" p2="1858" q="0" sig="1"/>
+				<Exception eps="0" p1="1859" p2="1860" q="0" sig="1"/>
+				<Exception eps="0" p1="1859" p2="1861" q="0" sig="1"/>
+				<Exception eps="0" p1="1860" p2="1861" q="0" sig="1"/>
+				<Exception eps="0" p1="1862" p2="1863" q="0" sig="1"/>
+				<Exception eps="0" p1="1862" p2="1864" q="0" sig="1"/>
+				<Exception eps="0" p1="1863" p2="1864" q="0" sig="1"/>
+				<Exception eps="0" p1="1865" p2="1866" q="0" sig="1"/>
+				<Exception eps="0" p1="1865" p2="1867" q="0" sig="1"/>
+				<Exception eps="0" p1="1866" p2="1867" q="0" sig="1"/>
+				<Exception eps="0" p1="1868" p2="1869" q="0" sig="1"/>
+				<Exception eps="0" p1="1868" p2="1870" q="0" sig="1"/>
+				<Exception eps="0" p1="1869" p2="1870" q="0" sig="1"/>
+				<Exception eps="0" p1="1871" p2="1872" q="0" sig="1"/>
+				<Exception eps="0" p1="1871" p2="1873" q="0" sig="1"/>
+				<Exception eps="0" p1="1872" p2="1873" q="0" sig="1"/>
+				<Exception eps="0" p1="1874" p2="1875" q="0" sig="1"/>
+				<Exception eps="0" p1="1874" p2="1876" q="0" sig="1"/>
+				<Exception eps="0" p1="1875" p2="1876" q="0" sig="1"/>
+				<Exception eps="0" p1="1877" p2="1878" q="0" sig="1"/>
+				<Exception eps="0" p1="1877" p2="1879" q="0" sig="1"/>
+				<Exception eps="0" p1="1878" p2="1879" q="0" sig="1"/>
+				<Exception eps="0" p1="1880" p2="1881" q="0" sig="1"/>
+				<Exception eps="0" p1="1880" p2="1882" q="0" sig="1"/>
+				<Exception eps="0" p1="1881" p2="1882" q="0" sig="1"/>
+				<Exception eps="0" p1="1883" p2="1884" q="0" sig="1"/>
+				<Exception eps="0" p1="1883" p2="1885" q="0" sig="1"/>
+				<Exception eps="0" p1="1884" p2="1885" q="0" sig="1"/>
+				<Exception eps="0" p1="1886" p2="1887" q="0" sig="1"/>
+				<Exception eps="0" p1="1886" p2="1888" q="0" sig="1"/>
+				<Exception eps="0" p1="1887" p2="1888" q="0" sig="1"/>
+				<Exception eps="0" p1="1889" p2="1890" q="0" sig="1"/>
+				<Exception eps="0" p1="1889" p2="1891" q="0" sig="1"/>
+				<Exception eps="0" p1="1890" p2="1891" q="0" sig="1"/>
+				<Exception eps="0" p1="1892" p2="1893" q="0" sig="1"/>
+				<Exception eps="0" p1="1892" p2="1894" q="0" sig="1"/>
+				<Exception eps="0" p1="1893" p2="1894" q="0" sig="1"/>
+				<Exception eps="0" p1="1895" p2="1896" q="0" sig="1"/>
+				<Exception eps="0" p1="1895" p2="1897" q="0" sig="1"/>
+				<Exception eps="0" p1="1896" p2="1897" q="0" sig="1"/>
+				<Exception eps="0" p1="1898" p2="1899" q="0" sig="1"/>
+				<Exception eps="0" p1="1898" p2="1900" q="0" sig="1"/>
+				<Exception eps="0" p1="1899" p2="1900" q="0" sig="1"/>
+				<Exception eps="0" p1="1901" p2="1902" q="0" sig="1"/>
+				<Exception eps="0" p1="1901" p2="1903" q="0" sig="1"/>
+				<Exception eps="0" p1="1902" p2="1903" q="0" sig="1"/>
+				<Exception eps="0" p1="1904" p2="1905" q="0" sig="1"/>
+				<Exception eps="0" p1="1904" p2="1906" q="0" sig="1"/>
+				<Exception eps="0" p1="1905" p2="1906" q="0" sig="1"/>
+				<Exception eps="0" p1="1907" p2="1908" q="0" sig="1"/>
+				<Exception eps="0" p1="1907" p2="1909" q="0" sig="1"/>
+				<Exception eps="0" p1="1908" p2="1909" q="0" sig="1"/>
+				<Exception eps="0" p1="1910" p2="1911" q="0" sig="1"/>
+				<Exception eps="0" p1="1910" p2="1912" q="0" sig="1"/>
+				<Exception eps="0" p1="1911" p2="1912" q="0" sig="1"/>
+				<Exception eps="0" p1="1913" p2="1914" q="0" sig="1"/>
+				<Exception eps="0" p1="1913" p2="1915" q="0" sig="1"/>
+				<Exception eps="0" p1="1914" p2="1915" q="0" sig="1"/>
+				<Exception eps="0" p1="1916" p2="1917" q="0" sig="1"/>
+				<Exception eps="0" p1="1916" p2="1918" q="0" sig="1"/>
+				<Exception eps="0" p1="1917" p2="1918" q="0" sig="1"/>
+				<Exception eps="0" p1="1919" p2="1920" q="0" sig="1"/>
+				<Exception eps="0" p1="1919" p2="1921" q="0" sig="1"/>
+				<Exception eps="0" p1="1920" p2="1921" q="0" sig="1"/>
+				<Exception eps="0" p1="1922" p2="1923" q="0" sig="1"/>
+				<Exception eps="0" p1="1922" p2="1924" q="0" sig="1"/>
+				<Exception eps="0" p1="1923" p2="1924" q="0" sig="1"/>
+				<Exception eps="0" p1="1925" p2="1926" q="0" sig="1"/>
+				<Exception eps="0" p1="1925" p2="1927" q="0" sig="1"/>
+				<Exception eps="0" p1="1926" p2="1927" q="0" sig="1"/>
+				<Exception eps="0" p1="1928" p2="1929" q="0" sig="1"/>
+				<Exception eps="0" p1="1928" p2="1930" q="0" sig="1"/>
+				<Exception eps="0" p1="1929" p2="1930" q="0" sig="1"/>
+				<Exception eps="0" p1="1931" p2="1932" q="0" sig="1"/>
+				<Exception eps="0" p1="1931" p2="1933" q="0" sig="1"/>
+				<Exception eps="0" p1="1932" p2="1933" q="0" sig="1"/>
+				<Exception eps="0" p1="1934" p2="1935" q="0" sig="1"/>
+				<Exception eps="0" p1="1934" p2="1936" q="0" sig="1"/>
+				<Exception eps="0" p1="1935" p2="1936" q="0" sig="1"/>
+				<Exception eps="0" p1="1937" p2="1938" q="0" sig="1"/>
+				<Exception eps="0" p1="1937" p2="1939" q="0" sig="1"/>
+				<Exception eps="0" p1="1938" p2="1939" q="0" sig="1"/>
+				<Exception eps="0" p1="1940" p2="1941" q="0" sig="1"/>
+				<Exception eps="0" p1="1940" p2="1942" q="0" sig="1"/>
+				<Exception eps="0" p1="1941" p2="1942" q="0" sig="1"/>
+				<Exception eps="0" p1="1943" p2="1944" q="0" sig="1"/>
+				<Exception eps="0" p1="1943" p2="1945" q="0" sig="1"/>
+				<Exception eps="0" p1="1944" p2="1945" q="0" sig="1"/>
+				<Exception eps="0" p1="1946" p2="1947" q="0" sig="1"/>
+				<Exception eps="0" p1="1946" p2="1948" q="0" sig="1"/>
+				<Exception eps="0" p1="1947" p2="1948" q="0" sig="1"/>
+				<Exception eps="0" p1="1949" p2="1950" q="0" sig="1"/>
+				<Exception eps="0" p1="1949" p2="1951" q="0" sig="1"/>
+				<Exception eps="0" p1="1950" p2="1951" q="0" sig="1"/>
+				<Exception eps="0" p1="1952" p2="1953" q="0" sig="1"/>
+				<Exception eps="0" p1="1952" p2="1954" q="0" sig="1"/>
+				<Exception eps="0" p1="1953" p2="1954" q="0" sig="1"/>
+				<Exception eps="0" p1="1955" p2="1956" q="0" sig="1"/>
+				<Exception eps="0" p1="1955" p2="1957" q="0" sig="1"/>
+				<Exception eps="0" p1="1956" p2="1957" q="0" sig="1"/>
+				<Exception eps="0" p1="1958" p2="1959" q="0" sig="1"/>
+				<Exception eps="0" p1="1958" p2="1960" q="0" sig="1"/>
+				<Exception eps="0" p1="1959" p2="1960" q="0" sig="1"/>
+				<Exception eps="0" p1="1961" p2="1962" q="0" sig="1"/>
+				<Exception eps="0" p1="1961" p2="1963" q="0" sig="1"/>
+				<Exception eps="0" p1="1962" p2="1963" q="0" sig="1"/>
+				<Exception eps="0" p1="1964" p2="1965" q="0" sig="1"/>
+				<Exception eps="0" p1="1964" p2="1966" q="0" sig="1"/>
+				<Exception eps="0" p1="1965" p2="1966" q="0" sig="1"/>
+				<Exception eps="0" p1="1967" p2="1968" q="0" sig="1"/>
+				<Exception eps="0" p1="1967" p2="1969" q="0" sig="1"/>
+				<Exception eps="0" p1="1968" p2="1969" q="0" sig="1"/>
+				<Exception eps="0" p1="1970" p2="1971" q="0" sig="1"/>
+				<Exception eps="0" p1="1970" p2="1972" q="0" sig="1"/>
+				<Exception eps="0" p1="1971" p2="1972" q="0" sig="1"/>
+				<Exception eps="0" p1="1973" p2="1974" q="0" sig="1"/>
+				<Exception eps="0" p1="1973" p2="1975" q="0" sig="1"/>
+				<Exception eps="0" p1="1974" p2="1975" q="0" sig="1"/>
+				<Exception eps="0" p1="1976" p2="1977" q="0" sig="1"/>
+				<Exception eps="0" p1="1976" p2="1978" q="0" sig="1"/>
+				<Exception eps="0" p1="1977" p2="1978" q="0" sig="1"/>
+				<Exception eps="0" p1="1979" p2="1980" q="0" sig="1"/>
+				<Exception eps="0" p1="1979" p2="1981" q="0" sig="1"/>
+				<Exception eps="0" p1="1980" p2="1981" q="0" sig="1"/>
+				<Exception eps="0" p1="1982" p2="1983" q="0" sig="1"/>
+				<Exception eps="0" p1="1982" p2="1984" q="0" sig="1"/>
+				<Exception eps="0" p1="1983" p2="1984" q="0" sig="1"/>
+				<Exception eps="0" p1="1985" p2="1986" q="0" sig="1"/>
+				<Exception eps="0" p1="1985" p2="1987" q="0" sig="1"/>
+				<Exception eps="0" p1="1986" p2="1987" q="0" sig="1"/>
+				<Exception eps="0" p1="1988" p2="1989" q="0" sig="1"/>
+				<Exception eps="0" p1="1988" p2="1990" q="0" sig="1"/>
+				<Exception eps="0" p1="1989" p2="1990" q="0" sig="1"/>
+				<Exception eps="0" p1="1991" p2="1992" q="0" sig="1"/>
+				<Exception eps="0" p1="1991" p2="1993" q="0" sig="1"/>
+				<Exception eps="0" p1="1992" p2="1993" q="0" sig="1"/>
+				<Exception eps="0" p1="1994" p2="1995" q="0" sig="1"/>
+				<Exception eps="0" p1="1994" p2="1996" q="0" sig="1"/>
+				<Exception eps="0" p1="1995" p2="1996" q="0" sig="1"/>
+				<Exception eps="0" p1="1997" p2="1998" q="0" sig="1"/>
+				<Exception eps="0" p1="1997" p2="1999" q="0" sig="1"/>
+				<Exception eps="0" p1="1998" p2="1999" q="0" sig="1"/>
+				<Exception eps="0" p1="2000" p2="2001" q="0" sig="1"/>
+				<Exception eps="0" p1="2000" p2="2002" q="0" sig="1"/>
+				<Exception eps="0" p1="2001" p2="2002" q="0" sig="1"/>
+				<Exception eps="0" p1="2003" p2="2004" q="0" sig="1"/>
+				<Exception eps="0" p1="2003" p2="2005" q="0" sig="1"/>
+				<Exception eps="0" p1="2004" p2="2005" q="0" sig="1"/>
+				<Exception eps="0" p1="2006" p2="2007" q="0" sig="1"/>
+				<Exception eps="0" p1="2006" p2="2008" q="0" sig="1"/>
+				<Exception eps="0" p1="2007" p2="2008" q="0" sig="1"/>
+				<Exception eps="0" p1="2009" p2="2010" q="0" sig="1"/>
+				<Exception eps="0" p1="2009" p2="2011" q="0" sig="1"/>
+				<Exception eps="0" p1="2010" p2="2011" q="0" sig="1"/>
+				<Exception eps="0" p1="2012" p2="2013" q="0" sig="1"/>
+				<Exception eps="0" p1="2012" p2="2014" q="0" sig="1"/>
+				<Exception eps="0" p1="2013" p2="2014" q="0" sig="1"/>
+				<Exception eps="0" p1="2015" p2="2016" q="0" sig="1"/>
+				<Exception eps="0" p1="2015" p2="2017" q="0" sig="1"/>
+				<Exception eps="0" p1="2016" p2="2017" q="0" sig="1"/>
+				<Exception eps="0" p1="2018" p2="2019" q="0" sig="1"/>
+				<Exception eps="0" p1="2018" p2="2020" q="0" sig="1"/>
+				<Exception eps="0" p1="2019" p2="2020" q="0" sig="1"/>
+				<Exception eps="0" p1="2021" p2="2022" q="0" sig="1"/>
+				<Exception eps="0" p1="2021" p2="2023" q="0" sig="1"/>
+				<Exception eps="0" p1="2022" p2="2023" q="0" sig="1"/>
+				<Exception eps="0" p1="2024" p2="2025" q="0" sig="1"/>
+				<Exception eps="0" p1="2024" p2="2026" q="0" sig="1"/>
+				<Exception eps="0" p1="2025" p2="2026" q="0" sig="1"/>
+				<Exception eps="0" p1="2027" p2="2028" q="0" sig="1"/>
+				<Exception eps="0" p1="2027" p2="2029" q="0" sig="1"/>
+				<Exception eps="0" p1="2028" p2="2029" q="0" sig="1"/>
+				<Exception eps="0" p1="2030" p2="2031" q="0" sig="1"/>
+				<Exception eps="0" p1="2030" p2="2032" q="0" sig="1"/>
+				<Exception eps="0" p1="2031" p2="2032" q="0" sig="1"/>
+				<Exception eps="0" p1="2033" p2="2034" q="0" sig="1"/>
+				<Exception eps="0" p1="2033" p2="2035" q="0" sig="1"/>
+				<Exception eps="0" p1="2034" p2="2035" q="0" sig="1"/>
+				<Exception eps="0" p1="2036" p2="2037" q="0" sig="1"/>
+				<Exception eps="0" p1="2036" p2="2038" q="0" sig="1"/>
+				<Exception eps="0" p1="2037" p2="2038" q="0" sig="1"/>
+				<Exception eps="0" p1="2039" p2="2040" q="0" sig="1"/>
+				<Exception eps="0" p1="2039" p2="2041" q="0" sig="1"/>
+				<Exception eps="0" p1="2040" p2="2041" q="0" sig="1"/>
+				<Exception eps="0" p1="2042" p2="2043" q="0" sig="1"/>
+				<Exception eps="0" p1="2042" p2="2044" q="0" sig="1"/>
+				<Exception eps="0" p1="2043" p2="2044" q="0" sig="1"/>
+				<Exception eps="0" p1="2045" p2="2046" q="0" sig="1"/>
+				<Exception eps="0" p1="2045" p2="2047" q="0" sig="1"/>
+				<Exception eps="0" p1="2046" p2="2047" q="0" sig="1"/>
+				<Exception eps="0" p1="2048" p2="2049" q="0" sig="1"/>
+				<Exception eps="0" p1="2048" p2="2050" q="0" sig="1"/>
+				<Exception eps="0" p1="2049" p2="2050" q="0" sig="1"/>
+				<Exception eps="0" p1="2051" p2="2052" q="0" sig="1"/>
+				<Exception eps="0" p1="2051" p2="2053" q="0" sig="1"/>
+				<Exception eps="0" p1="2052" p2="2053" q="0" sig="1"/>
+				<Exception eps="0" p1="2054" p2="2055" q="0" sig="1"/>
+				<Exception eps="0" p1="2054" p2="2056" q="0" sig="1"/>
+				<Exception eps="0" p1="2055" p2="2056" q="0" sig="1"/>
+				<Exception eps="0" p1="2057" p2="2058" q="0" sig="1"/>
+				<Exception eps="0" p1="2057" p2="2059" q="0" sig="1"/>
+				<Exception eps="0" p1="2058" p2="2059" q="0" sig="1"/>
+				<Exception eps="0" p1="2060" p2="2061" q="0" sig="1"/>
+				<Exception eps="0" p1="2060" p2="2062" q="0" sig="1"/>
+				<Exception eps="0" p1="2061" p2="2062" q="0" sig="1"/>
+				<Exception eps="0" p1="2063" p2="2064" q="0" sig="1"/>
+				<Exception eps="0" p1="2063" p2="2065" q="0" sig="1"/>
+				<Exception eps="0" p1="2064" p2="2065" q="0" sig="1"/>
+				<Exception eps="0" p1="2066" p2="2067" q="0" sig="1"/>
+				<Exception eps="0" p1="2066" p2="2068" q="0" sig="1"/>
+				<Exception eps="0" p1="2067" p2="2068" q="0" sig="1"/>
+				<Exception eps="0" p1="2069" p2="2070" q="0" sig="1"/>
+				<Exception eps="0" p1="2069" p2="2071" q="0" sig="1"/>
+				<Exception eps="0" p1="2070" p2="2071" q="0" sig="1"/>
+				<Exception eps="0" p1="2072" p2="2073" q="0" sig="1"/>
+				<Exception eps="0" p1="2072" p2="2074" q="0" sig="1"/>
+				<Exception eps="0" p1="2073" p2="2074" q="0" sig="1"/>
+				<Exception eps="0" p1="2075" p2="2076" q="0" sig="1"/>
+				<Exception eps="0" p1="2075" p2="2077" q="0" sig="1"/>
+				<Exception eps="0" p1="2076" p2="2077" q="0" sig="1"/>
+				<Exception eps="0" p1="2078" p2="2079" q="0" sig="1"/>
+				<Exception eps="0" p1="2078" p2="2080" q="0" sig="1"/>
+				<Exception eps="0" p1="2079" p2="2080" q="0" sig="1"/>
+				<Exception eps="0" p1="2081" p2="2082" q="0" sig="1"/>
+				<Exception eps="0" p1="2081" p2="2083" q="0" sig="1"/>
+				<Exception eps="0" p1="2082" p2="2083" q="0" sig="1"/>
+				<Exception eps="0" p1="2084" p2="2085" q="0" sig="1"/>
+				<Exception eps="0" p1="2084" p2="2086" q="0" sig="1"/>
+				<Exception eps="0" p1="2085" p2="2086" q="0" sig="1"/>
+				<Exception eps="0" p1="2087" p2="2088" q="0" sig="1"/>
+				<Exception eps="0" p1="2087" p2="2089" q="0" sig="1"/>
+				<Exception eps="0" p1="2088" p2="2089" q="0" sig="1"/>
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+				<Exception eps="0" p1="2222" p2="2223" q="0" sig="1"/>
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+</State><TopologyFile format="pdbx">data_cell
+# Created with OpenMM 7.3, 2018-12-22
+#
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+_cell.length_b        34.7283
+_cell.length_c        34.7283
+_cell.angle_alpha     90.0000
+_cell.angle_beta      90.0000
+_cell.angle_gamma     90.0000
+#
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+bond2 covale A FD3      1 C64  A FD3      1 H2  
+bond3 covale A FD3      1 C63  A FD3      1 H3  
+bond4 covale A FD3      1 C62  A FD3      1 H4  
+bond5 covale A FD3      1 N43  A FD3      1 H5  
+bond6 covale A FD3      1 N43  A FD3      1 H6  
+bond7 covale A FD3      1 N54  A FD3      1 H8  
+bond8 covale A FD3      1 N54  A FD3      1 H7  
+bond9 covale A FD3      1 C34  A FD3      1 H9  
+bond10 covale A FD3      1 C34  A FD3      1 H10 
+bond11 covale A FD3      1 C31  A FD3      1 H11 
+bond12 covale A FD3      1 C71  A FD3      1 H13 
+bond13 covale A FD3      1 C71  A FD3      1 H12 
+bond14 covale A FD3      1 C72  A FD3      1 H15 
+bond15 covale A FD3      1 C72  A FD3      1 H14 
+bond16 covale A FD3      1 C74  A FD3      1 H17 
+bond17 covale A FD3      1 C74  A FD3      1 H16 
+bond18 covale A FD3      1 C75  A FD3      1 H18 
+bond19 covale A FD3      1 C75  A FD3      1 H19 
+bond20 covale A FD3      1 N40  A FD3      1 H20 
+bond21 covale A FD3      1 N40  A FD3      1 H21 
+bond22 covale A FD3      1 N29  A FD3      1 H22 
+bond23 covale A FD3      1 C3   A FD3      1 H23 
+bond24 covale A FD3      1 C4   A FD3      1 H24 
+bond25 covale A FD3      1 C1   A FD3      1 H25 
+bond26 covale A FD3      1 C5   A FD3      1 H26 
+bond27 covale A FD3      1 C6   A FD3      1 H27 
+bond28 covale A FD3      1 C7   A FD3      1 H28 
+bond29 covale A FD3      1 C8   A FD3      1 H29 
+bond30 covale A FD3      1 C65  A FD3      1 C66 
+bond31 covale A FD3      1 C65  A FD3      1 C64 
+bond32 covale A FD3      1 C65  A FD3      1 C34 
+bond33 covale A FD3      1 C66  A FD3      1 C61 
+bond34 covale A FD3      1 C64  A FD3      1 C63 
+bond35 covale A FD3      1 C63  A FD3      1 C62 
+bond36 covale A FD3      1 C62  A FD3      1 C61 
+bond37 covale A FD3      1 C61  A FD3      1 C25 
+bond38 covale A FD3      1 C25  A FD3      1 N43 
+bond39 covale A FD3      1 C25  A FD3      1 N54 
+bond40 covale A FD3      1 C34  A FD3      1 C31 
+bond41 covale A FD3      1 C31  A FD3      1 C35 
+bond42 covale A FD3      1 C31  A FD3      1 N29 
+bond43 covale A FD3      1 C35  A FD3      1 O36 
+bond44 covale A FD3      1 C35  A FD3      1 N81 
+bond45 covale A FD3      1 N81  A FD3      1 C71 
+bond46 covale A FD3      1 N81  A FD3      1 C75 
+bond47 covale A FD3      1 C71  A FD3      1 C72 
+bond48 covale A FD3      1 C72  A FD3      1 N40 
+bond49 covale A FD3      1 C74  A FD3      1 C75 
+bond50 covale A FD3      1 C74  A FD3      1 N40 
+bond51 covale A FD3      1 N29  A FD3      1 S12 
+bond52 covale A FD3      1 S12  A FD3      1 O32 
+bond53 covale A FD3      1 S12  A FD3      1 O33 
+bond54 covale A FD3      1 S12  A FD3      1 C2  
+bond55 covale A FD3      1 C2   A FD3      1 C3  
+bond56 covale A FD3      1 C2   A FD3      1 C1  
+bond57 covale A FD3      1 C3   A FD3      1 C4  
+bond58 covale A FD3      1 C4   A FD3      1 C10 
+bond59 covale A FD3      1 C9   A FD3      1 C10 
+bond60 covale A FD3      1 C9   A FD3      1 C1  
+bond61 covale A FD3      1 C9   A FD3      1 C8  
+bond62 covale A FD3      1 C10  A FD3      1 C5  
+bond63 covale A FD3      1 C5   A FD3      1 C6  
+bond64 covale A FD3      1 C6   A FD3      1 C7  
+bond65 covale A FD3      1 C7   A FD3      1 C8  
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.Cartn_x_esd
+_atom_site.Cartn_y_esd
+_atom_site.Cartn_z_esd
+_atom_site.occupancy_esd
+_atom_site.B_iso_or_equiv_esd
+_atom_site.pdbx_formal_charge
+_atom_site.auth_seq_id
+_atom_site.auth_comp_id
+_atom_site.auth_asym_id
+_atom_site.auth_atom_id
+_atom_site.pdbx_PDB_model_num
+ATOM      1 C   C65  . FD3  A ?     1 .    -2.9345     5.7389    19.9388  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C65     1
+ATOM      2 C   C66  . FD3  A ?     1 .    -3.4805     6.9975    19.6167  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C66     1
+ATOM      3 H   H1   . FD3  A ?     1 .    -4.5598     7.1090    19.6625  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H1     1
+ATOM      4 C   C64  . FD3  A ?     1 .    -1.5405     5.5538    19.8795  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C64     1
+ATOM      5 H   H2   . FD3  A ?     1 .    -1.1010     4.5878    20.1100  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H2     1
+ATOM      6 C   C63  . FD3  A ?     1 .    -0.7058     6.6148    19.5059  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C63     1
+ATOM      7 H   H3   . FD3  A ?     1 .     0.3697     6.4706    19.4618  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H3     1
+ATOM      8 C   C62  . FD3  A ?     1 .    -1.2586     7.8556    19.1602  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C62     1
+ATOM      9 H   H4   . FD3  A ?     1 .    -0.5785     8.6408    18.8435  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H4     1
+ATOM     10 C   C61  . FD3  A ?     1 .    -2.6544     8.0742    19.2085  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C61     1
+ATOM     11 C   C25  . FD3  A ?     1 .    -3.2348     9.3978    18.8144  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C25     1
+ATOM     12 N   N43  . FD3  A ?     1 .    -2.4100    10.4361    18.4252  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N43     1
+ATOM     13 H   H5   . FD3  A ?     1 .    -2.7577    11.1768    17.8295  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H5     1
+ATOM     14 H   H6   . FD3  A ?     1 .    -1.4543    10.4815    18.7553  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H6     1
+ATOM     15 N   N54  . FD3  A ?     1 .    -4.6011     9.5823    18.8346  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N54     1
+ATOM     16 H   H8   . FD3  A ?     1 .    -5.2122     8.7764    18.8713  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H8     1
+ATOM     17 H   H7   . FD3  A ?     1 .    -4.9626    10.4286    18.4132  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H7     1
+ATOM     18 C   C34  . FD3  A ?     1 .    -3.8540     4.5624    20.2698  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C34     1
+ATOM     19 H   H9   . FD3  A ?     1 .    -3.4247     3.6475    19.8432  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H9     1
+ATOM     20 H   H10  . FD3  A ?     1 .    -4.8091     4.6828    19.7441  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H10     1
+ATOM     21 C   C31  . FD3  A ?     1 .    -4.1491     4.3317    21.7765  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C31     1
+ATOM     22 H   H11  . FD3  A ?     1 .    -4.5951     3.3314    21.8381  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H11     1
+ATOM     23 C   C35  . FD3  A ?     1 .    -2.8481     4.3190    22.6366  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C35     1
+ATOM     24 O   O36  . FD3  A ?     1 .    -2.5446     5.3293    23.2519  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O36     1
+ATOM     25 N   N81  . FD3  A ?     1 .    -2.0297     3.1845    22.7014  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N81     1
+ATOM     26 C   C71  . FD3  A ?     1 .    -2.1974     2.0071    21.7965  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C71     1
+ATOM     27 H   H13  . FD3  A ?     1 .    -3.2555     1.7356    21.6966  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H13     1
+ATOM     28 H   H12  . FD3  A ?     1 .    -1.8320     2.2733    20.7970  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H12     1
+ATOM     29 C   C72  . FD3  A ?     1 .    -1.4450     0.7292    22.2415  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C72     1
+ATOM     30 H   H15  . FD3  A ?     1 .    -1.4533     0.0006    21.4295  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H15     1
+ATOM     31 H   H14  . FD3  A ?     1 .    -1.9663     0.2926    23.0947  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H14     1
+ATOM     32 C   C74  . FD3  A ?     1 .    -0.0286     2.0024    23.7963  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C74     1
+ATOM     33 H   H17  . FD3  A ?     1 .    -0.5682     1.5518    24.6306  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H17     1
+ATOM     34 H   H16  . FD3  A ?     1 .     0.9963     2.1976    24.1154  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H16     1
+ATOM     35 C   C75  . FD3  A ?     1 .    -0.7175     3.3221    23.3993  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C75     1
+ATOM     36 H   H18  . FD3  A ?     1 .    -0.0379     3.8810    22.7443  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H18     1
+ATOM     37 H   H19  . FD3  A ?     1 .    -0.8411     3.9221    24.3092  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H19     1
+ATOM     38 N   N40  . FD3  A ?     1 .    -0.0027     0.9927    22.6583  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N40     1
+ATOM     39 H   H20  . FD3  A ?     1 .     0.5395     1.3768    21.8707  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H20     1
+ATOM     40 H   H21  . FD3  A ?     1 .     0.4758     0.1195    22.9234  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H21     1
+ATOM     41 N   N29  . FD3  A ?     1 .    -5.1277     5.3551    22.2487  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N29     1
+ATOM     42 H   H22  . FD3  A ?     1 .    -4.5915     6.0145    22.8109  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H22     1
+ATOM     43 S   S12  . FD3  A ?     1 .    -6.1934     4.9166    23.4425  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  S12     1
+ATOM     44 O   O32  . FD3  A ?     1 .    -7.2917     5.8562    23.2491  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O32     1
+ATOM     45 O   O33  . FD3  A ?     1 .    -6.3277     3.4672    23.3766  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O33     1
+ATOM     46 C   C2   . FD3  A ?     1 .    -5.2314     5.3393    24.8783  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C2     1
+ATOM     47 C   C3   . FD3  A ?     1 .    -5.0583     6.6804    25.2719  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C3     1
+ATOM     48 H   H23  . FD3  A ?     1 .    -5.5190     7.4853    24.7068  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H23     1
+ATOM     49 C   C4   . FD3  A ?     1 .    -4.2896     6.9802    26.4072  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C4     1
+ATOM     50 H   H24  . FD3  A ?     1 .    -4.1534     8.0162    26.7032  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H24     1
+ATOM     51 C   C9   . FD3  A ?     1 .    -3.8927     4.6054    26.7817  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C9     1
+ATOM     52 C   C10  . FD3  A ?     1 .    -3.6966     5.9502    27.1600  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C10     1
+ATOM     53 C   C1   . FD3  A ?     1 .    -4.6600     4.3022    25.6436  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C1     1
+ATOM     54 H   H25  . FD3  A ?     1 .    -4.8075     3.2625    25.3665  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H25     1
+ATOM     55 C   C5   . FD3  A ?     1 .    -2.9199     6.2541    28.2897  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C5     1
+ATOM     56 H   H26  . FD3  A ?     1 .    -2.7593     7.2869    28.5845  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H26     1
+ATOM     57 C   C6   . FD3  A ?     1 .    -2.3347     5.2244    29.0427  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C6     1
+ATOM     58 H   H27  . FD3  A ?     1 .    -1.7292     5.4630    29.9120  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H27     1
+ATOM     59 C   C7   . FD3  A ?     1 .    -2.5324     3.8855    28.6733  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C7     1
+ATOM     60 H   H28  . FD3  A ?     1 .    -2.0896     3.0878    29.2624  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H28     1
+ATOM     61 C   C8   . FD3  A ?     1 .    -3.3127     3.5742    27.5483  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C8     1
+ATOM     62 H   H29  . FD3  A ?     1 .    -3.4714     2.5350    27.2758  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H29     1
+ATOM     63 O   O    . HOH  B ?     1 .   -15.1917     2.2507    20.8764  0.0  0.0  ?  ?  ?  ?  ?  .      1  HOH B    O     1
+ATOM     64 H   H1   . HOH  B ?     1 .   -15.6143     2.9125    21.4237  0.0  0.0  ?  ?  ?  ?  ?  .      1  HOH B   H1     1
+ATOM     65 H   H2   . HOH  B ?     1 .   -15.1754     1.4636    21.4208  0.0  0.0  ?  ?  ?  ?  ?  .      1  HOH B   H2     1
+ATOM     66 O   O    . HOH  B ?     2 .    -1.9450     4.7648     9.7382  0.0  0.0  ?  ?  ?  ?  ?  .      2  HOH B    O     1
+ATOM     67 H   H1   . HOH  B ?     2 .    -1.4701     5.4144    10.2567  0.0  0.0  ?  ?  ?  ?  ?  .      2  HOH B   H1     1
+ATOM     68 H   H2   . HOH  B ?     2 .    -2.7039     5.2381     9.3972  0.0  0.0  ?  ?  ?  ?  ?  .      2  HOH B   H2     1
+ATOM     69 O   O    . HOH  B ?     3 .     1.9328    -5.1470    37.2370  0.0  0.0  ?  ?  ?  ?  ?  .      3  HOH B    O     1
+ATOM     70 H   H1   . HOH  B ?     3 .     1.3079    -5.7945    37.5633  0.0  0.0  ?  ?  ?  ?  ?  .      3  HOH B   H1     1
+ATOM     71 H   H2   . HOH  B ?     3 .     1.3921    -4.4944    36.7921  0.0  0.0  ?  ?  ?  ?  ?  .      3  HOH B   H2     1
+ATOM     72 O   O    . HOH  B ?     4 .   -13.2533    16.1866    10.2632  0.0  0.0  ?  ?  ?  ?  ?  .      4  HOH B    O     1
+ATOM     73 H   H1   . HOH  B ?     4 .   -14.0832    15.9450    10.6746  0.0  0.0  ?  ?  ?  ?  ?  .      4  HOH B   H1     1
+ATOM     74 H   H2   . HOH  B ?     4 .   -12.9659    16.9644    10.7414  0.0  0.0  ?  ?  ?  ?  ?  .      4  HOH B   H2     1
+ATOM     75 O   O    . HOH  B ?     5 .    -0.0343    -9.7290    28.1427  0.0  0.0  ?  ?  ?  ?  ?  .      5  HOH B    O     1
+ATOM     76 H   H1   . HOH  B ?     5 .    -0.1575   -10.5432    27.6547  0.0  0.0  ?  ?  ?  ?  ?  .      5  HOH B   H1     1
+ATOM     77 H   H2   . HOH  B ?     5 .     0.5316    -9.1972    27.5832  0.0  0.0  ?  ?  ?  ?  ?  .      5  HOH B   H2     1
+ATOM     78 O   O    . HOH  B ?     6 .   -13.4845     7.2100    28.8246  0.0  0.0  ?  ?  ?  ?  ?  .      6  HOH B    O     1
+ATOM     79 H   H1   . HOH  B ?     6 .   -14.0222     7.7876    29.3663  0.0  0.0  ?  ?  ?  ?  ?  .      6  HOH B   H1     1
+ATOM     80 H   H2   . HOH  B ?     6 .   -12.7718     7.7679    28.5131  0.0  0.0  ?  ?  ?  ?  ?  .      6  HOH B   H2     1
+ATOM     81 O   O    . HOH  B ?     7 .    -8.4220     0.5694    17.9476  0.0  0.0  ?  ?  ?  ?  ?  .      7  HOH B    O     1
+ATOM     82 H   H1   . HOH  B ?     7 .    -9.0633    -0.0823    18.2306  0.0  0.0  ?  ?  ?  ?  ?  .      7  HOH B   H1     1
+ATOM     83 H   H2   . HOH  B ?     7 .    -7.6421     0.3812    18.4696  0.0  0.0  ?  ?  ?  ?  ?  .      7  HOH B   H2     1
+ATOM     84 O   O    . HOH  B ?     8 .   -15.1278    -4.9582    15.3095  0.0  0.0  ?  ?  ?  ?  ?  .      8  HOH B    O     1
+ATOM     85 H   H1   . HOH  B ?     8 .   -15.6142    -5.7774    15.4021  0.0  0.0  ?  ?  ?  ?  ?  .      8  HOH B   H1     1
+ATOM     86 H   H2   . HOH  B ?     8 .   -15.6170    -4.4615    14.6536  0.0  0.0  ?  ?  ?  ?  ?  .      8  HOH B   H2     1
+ATOM     87 O   O    . HOH  B ?     9 .   -19.6568     3.6984    15.1236  0.0  0.0  ?  ?  ?  ?  ?  .      9  HOH B    O     1
+ATOM     88 H   H1   . HOH  B ?     9 .   -20.5410     4.0342    14.9766  0.0  0.0  ?  ?  ?  ?  ?  .      9  HOH B   H1     1
+ATOM     89 H   H2   . HOH  B ?     9 .   -19.6448     2.8509    14.6787  0.0  0.0  ?  ?  ?  ?  ?  .      9  HOH B   H2     1
+ATOM     90 O   O    . HOH  B ?    10 .   -11.2016    -3.0719    24.2110  0.0  0.0  ?  ?  ?  ?  ?  .     10  HOH B    O     1
+ATOM     91 H   H1   . HOH  B ?    10 .   -11.4946    -3.7689    24.7980  0.0  0.0  ?  ?  ?  ?  ?  .     10  HOH B   H1     1
+ATOM     92 H   H2   . HOH  B ?    10 .   -11.0795    -3.5051    23.3662  0.0  0.0  ?  ?  ?  ?  ?  .     10  HOH B   H2     1
+ATOM     93 O   O    . HOH  B ?    11 .    -9.4143    -0.1398    12.0977  0.0  0.0  ?  ?  ?  ?  ?  .     11  HOH B    O     1
+ATOM     94 H   H1   . HOH  B ?    11 .    -9.9276     0.3194    12.7624  0.0  0.0  ?  ?  ?  ?  ?  .     11  HOH B   H1     1
+ATOM     95 H   H2   . HOH  B ?    11 .    -8.6103    -0.3957    12.5496  0.0  0.0  ?  ?  ?  ?  ?  .     11  HOH B   H2     1
+ATOM     96 O   O    . HOH  B ?    12 .     1.2510    -0.9642    13.7258  0.0  0.0  ?  ?  ?  ?  ?  .     12  HOH B    O     1
+ATOM     97 H   H1   . HOH  B ?    12 .     0.6314    -0.2839    13.4618  0.0  0.0  ?  ?  ?  ?  ?  .     12  HOH B   H1     1
+ATOM     98 H   H2   . HOH  B ?    12 .     2.0705    -0.4949    13.8817  0.0  0.0  ?  ?  ?  ?  ?  .     12  HOH B   H2     1
+ATOM     99 O   O    . HOH  B ?    13 .   -14.6616     2.9323    15.5127  0.0  0.0  ?  ?  ?  ?  ?  .     13  HOH B    O     1
+ATOM    100 H   H1   . HOH  B ?    13 .   -14.5516     2.9313    16.4635  0.0  0.0  ?  ?  ?  ?  ?  .     13  HOH B   H1     1
+ATOM    101 H   H2   . HOH  B ?    13 .   -15.4380     3.4713    15.3615  0.0  0.0  ?  ?  ?  ?  ?  .     13  HOH B   H2     1
+ATOM    102 O   O    . HOH  B ?    14 .     9.4408     6.8870    21.7297  0.0  0.0  ?  ?  ?  ?  ?  .     14  HOH B    O     1
+ATOM    103 H   H1   . HOH  B ?    14 .     9.2449     7.7142    22.1697  0.0  0.0  ?  ?  ?  ?  ?  .     14  HOH B   H1     1
+ATOM    104 H   H2   . HOH  B ?    14 .     9.9201     7.1421    20.9414  0.0  0.0  ?  ?  ?  ?  ?  .     14  HOH B   H2     1
+ATOM    105 O   O    . HOH  B ?    15 .   -18.0894    -3.7516    36.1962  0.0  0.0  ?  ?  ?  ?  ?  .     15  HOH B    O     1
+ATOM    106 H   H1   . HOH  B ?    15 .   -17.3212    -3.6722    36.7616  0.0  0.0  ?  ?  ?  ?  ?  .     15  HOH B   H1     1
+ATOM    107 H   H2   . HOH  B ?    15 .   -17.7414    -3.6818    35.3073  0.0  0.0  ?  ?  ?  ?  ?  .     15  HOH B   H2     1
+ATOM    108 O   O    . HOH  B ?    16 .    -7.2114    14.0070    21.0613  0.0  0.0  ?  ?  ?  ?  ?  .     16  HOH B    O     1
+ATOM    109 H   H1   . HOH  B ?    16 .    -6.2892    14.1077    20.8256  0.0  0.0  ?  ?  ?  ?  ?  .     16  HOH B   H1     1
+ATOM    110 H   H2   . HOH  B ?    16 .    -7.5944    13.5220    20.3303  0.0  0.0  ?  ?  ?  ?  ?  .     16  HOH B   H2     1
+ATOM    111 O   O    . HOH  B ?    17 .     7.8266    -6.2488    12.8676  0.0  0.0  ?  ?  ?  ?  ?  .     17  HOH B    O     1
+ATOM    112 H   H1   . HOH  B ?    17 .     7.0934    -5.7430    12.5170  0.0  0.0  ?  ?  ?  ?  ?  .     17  HOH B   H1     1
+ATOM    113 H   H2   . HOH  B ?    17 .     8.0261    -6.8879    12.1835  0.0  0.0  ?  ?  ?  ?  ?  .     17  HOH B   H2     1
+ATOM    114 O   O    . HOH  B ?    18 .    -3.0787     8.7760     8.0029  0.0  0.0  ?  ?  ?  ?  ?  .     18  HOH B    O     1
+ATOM    115 H   H1   . HOH  B ?    18 .    -3.1381     9.7226     7.8743  0.0  0.0  ?  ?  ?  ?  ?  .     18  HOH B   H1     1
+ATOM    116 H   H2   . HOH  B ?    18 .    -2.8075     8.4346     7.1507  0.0  0.0  ?  ?  ?  ?  ?  .     18  HOH B   H2     1
+ATOM    117 O   O    . HOH  B ?    19 .    -8.9768     5.8370    13.5266  0.0  0.0  ?  ?  ?  ?  ?  .     19  HOH B    O     1
+ATOM    118 H   H1   . HOH  B ?    19 .    -8.6585     6.4508    14.1885  0.0  0.0  ?  ?  ?  ?  ?  .     19  HOH B   H1     1
+ATOM    119 H   H2   . HOH  B ?    19 .    -9.8628     5.6142    13.8123  0.0  0.0  ?  ?  ?  ?  ?  .     19  HOH B   H2     1
+ATOM    120 O   O    . HOH  B ?    20 .    -1.7306    -5.9823    32.3719  0.0  0.0  ?  ?  ?  ?  ?  .     20  HOH B    O     1
+ATOM    121 H   H1   . HOH  B ?    20 .    -1.8615    -6.6280    33.0664  0.0  0.0  ?  ?  ?  ?  ?  .     20  HOH B   H1     1
+ATOM    122 H   H2   . HOH  B ?    20 .    -2.4211    -6.1703    31.7362  0.0  0.0  ?  ?  ?  ?  ?  .     20  HOH B   H2     1
+ATOM    123 O   O    . HOH  B ?    21 .     7.9717    -1.3640    22.3712  0.0  0.0  ?  ?  ?  ?  ?  .     21  HOH B    O     1
+ATOM    124 H   H1   . HOH  B ?    21 .     7.1089    -1.1016    22.0503  0.0  0.0  ?  ?  ?  ?  ?  .     21  HOH B   H1     1
+ATOM    125 H   H2   . HOH  B ?    21 .     7.9094    -1.2810    23.3228  0.0  0.0  ?  ?  ?  ?  ?  .     21  HOH B   H2     1
+ATOM    126 O   O    . HOH  B ?    22 .   -18.3958     9.3391    10.4146  0.0  0.0  ?  ?  ?  ?  ?  .     22  HOH B    O     1
+ATOM    127 H   H1   . HOH  B ?    22 .   -17.7138     9.9461    10.7020  0.0  0.0  ?  ?  ?  ?  ?  .     22  HOH B   H1     1
+ATOM    128 H   H2   . HOH  B ?    22 .   -18.3035     8.5827    10.9939  0.0  0.0  ?  ?  ?  ?  ?  .     22  HOH B   H2     1
+ATOM    129 O   O    . HOH  B ?    23 .   -10.6394    12.9343    36.8637  0.0  0.0  ?  ?  ?  ?  ?  .     23  HOH B    O     1
+ATOM    130 H   H1   . HOH  B ?    23 .   -11.1881    13.5147    36.3360  0.0  0.0  ?  ?  ?  ?  ?  .     23  HOH B   H1     1
+ATOM    131 H   H2   . HOH  B ?    23 .   -10.0587    13.5244    37.3441  0.0  0.0  ?  ?  ?  ?  ?  .     23  HOH B   H2     1
+ATOM    132 O   O    . HOH  B ?    24 .    -5.8133     2.6002     6.5787  0.0  0.0  ?  ?  ?  ?  ?  .     24  HOH B    O     1
+ATOM    133 H   H1   . HOH  B ?    24 .    -5.3945     1.8180     6.2194  0.0  0.0  ?  ?  ?  ?  ?  .     24  HOH B   H1     1
+ATOM    134 H   H2   . HOH  B ?    24 .    -6.5603     2.7590     6.0017  0.0  0.0  ?  ?  ?  ?  ?  .     24  HOH B   H2     1
+ATOM    135 O   O    . HOH  B ?    25 .   -15.5420    17.6774    33.6004  0.0  0.0  ?  ?  ?  ?  ?  .     25  HOH B    O     1
+ATOM    136 H   H1   . HOH  B ?    25 .   -14.8223    17.0675    33.4381  0.0  0.0  ?  ?  ?  ?  ?  .     25  HOH B   H1     1
+ATOM    137 H   H2   . HOH  B ?    25 .   -15.9449    17.8071    32.7418  0.0  0.0  ?  ?  ?  ?  ?  .     25  HOH B   H2     1
+ATOM    138 O   O    . HOH  B ?    26 .    -8.0649    12.0052    14.9972  0.0  0.0  ?  ?  ?  ?  ?  .     26  HOH B    O     1
+ATOM    139 H   H1   . HOH  B ?    26 .    -8.2400    12.8432    14.5689  0.0  0.0  ?  ?  ?  ?  ?  .     26  HOH B   H1     1
+ATOM    140 H   H2   . HOH  B ?    26 .    -7.5729    11.5022    14.3482  0.0  0.0  ?  ?  ?  ?  ?  .     26  HOH B   H2     1
+ATOM    141 O   O    . HOH  B ?    27 .    -4.6070    15.5259     9.2800  0.0  0.0  ?  ?  ?  ?  ?  .     27  HOH B    O     1
+ATOM    142 H   H1   . HOH  B ?    27 .    -4.9928    15.2739     8.4411  0.0  0.0  ?  ?  ?  ?  ?  .     27  HOH B   H1     1
+ATOM    143 H   H2   . HOH  B ?    27 .    -4.8837    14.8396     9.8872  0.0  0.0  ?  ?  ?  ?  ?  .     27  HOH B   H2     1
+ATOM    144 O   O    . HOH  B ?    28 .   -18.8808    -4.3175    12.7823  0.0  0.0  ?  ?  ?  ?  ?  .     28  HOH B    O     1
+ATOM    145 H   H1   . HOH  B ?    28 .   -18.6372    -5.0536    12.2210  0.0  0.0  ?  ?  ?  ?  ?  .     28  HOH B   H1     1
+ATOM    146 H   H2   . HOH  B ?    28 .   -18.0677    -3.8262    12.9000  0.0  0.0  ?  ?  ?  ?  ?  .     28  HOH B   H2     1
+ATOM    147 O   O    . HOH  B ?    29 .   -14.6323   -10.2418    23.5569  0.0  0.0  ?  ?  ?  ?  ?  .     29  HOH B    O     1
+ATOM    148 H   H1   . HOH  B ?    29 .   -14.5551   -11.1609    23.8131  0.0  0.0  ?  ?  ?  ?  ?  .     29  HOH B   H1     1
+ATOM    149 H   H2   . HOH  B ?    29 .   -14.4073   -10.2323    22.6266  0.0  0.0  ?  ?  ?  ?  ?  .     29  HOH B   H2     1
+ATOM    150 O   O    . HOH  B ?    30 .    -3.4672     2.8404    34.8644  0.0  0.0  ?  ?  ?  ?  ?  .     30  HOH B    O     1
+ATOM    151 H   H1   . HOH  B ?    30 .    -2.5434     2.6797    35.0568  0.0  0.0  ?  ?  ?  ?  ?  .     30  HOH B   H1     1
+ATOM    152 H   H2   . HOH  B ?    30 .    -3.4633     3.2647    34.0063  0.0  0.0  ?  ?  ?  ?  ?  .     30  HOH B   H2     1
+ATOM    153 O   O    . HOH  B ?    31 .    -8.8884    -8.3947    25.4471  0.0  0.0  ?  ?  ?  ?  ?  .     31  HOH B    O     1
+ATOM    154 H   H1   . HOH  B ?    31 .    -8.3332    -7.6151    25.4650  0.0  0.0  ?  ?  ?  ?  ?  .     31  HOH B   H1     1
+ATOM    155 H   H2   . HOH  B ?    31 .    -9.6441    -8.1636    25.9872  0.0  0.0  ?  ?  ?  ?  ?  .     31  HOH B   H2     1
+ATOM    156 O   O    . HOH  B ?    32 .    -5.0454   -10.5244    14.2986  0.0  0.0  ?  ?  ?  ?  ?  .     32  HOH B    O     1
+ATOM    157 H   H1   . HOH  B ?    32 .    -4.6754    -9.6477    14.1957  0.0  0.0  ?  ?  ?  ?  ?  .     32  HOH B   H1     1
+ATOM    158 H   H2   . HOH  B ?    32 .    -5.2840   -10.7900    13.4105  0.0  0.0  ?  ?  ?  ?  ?  .     32  HOH B   H2     1
+ATOM    159 O   O    . HOH  B ?    33 .   -13.2865    16.1735    16.3637  0.0  0.0  ?  ?  ?  ?  ?  .     33  HOH B    O     1
+ATOM    160 H   H1   . HOH  B ?    33 .   -12.6523    16.6291    16.9173  0.0  0.0  ?  ?  ?  ?  ?  .     33  HOH B   H1     1
+ATOM    161 H   H2   . HOH  B ?    33 .   -13.4915    16.7991    15.6688  0.0  0.0  ?  ?  ?  ?  ?  .     33  HOH B   H2     1
+ATOM    162 O   O    . HOH  B ?    34 .    -8.4344    -2.5865    33.6429  0.0  0.0  ?  ?  ?  ?  ?  .     34  HOH B    O     1
+ATOM    163 H   H1   . HOH  B ?    34 .    -8.4523    -1.9056    32.9703  0.0  0.0  ?  ?  ?  ?  ?  .     34  HOH B   H1     1
+ATOM    164 H   H2   . HOH  B ?    34 .    -7.7221    -2.3275    34.2276  0.0  0.0  ?  ?  ?  ?  ?  .     34  HOH B   H2     1
+ATOM    165 O   O    . HOH  B ?    35 .     8.0026     4.3792    13.3873  0.0  0.0  ?  ?  ?  ?  ?  .     35  HOH B    O     1
+ATOM    166 H   H1   . HOH  B ?    35 .     7.7440     4.6700    12.5128  0.0  0.0  ?  ?  ?  ?  ?  .     35  HOH B   H1     1
+ATOM    167 H   H2   . HOH  B ?    35 .     7.9524     5.1681    13.9271  0.0  0.0  ?  ?  ?  ?  ?  .     35  HOH B   H2     1
+ATOM    168 O   O    . HOH  B ?    36 .   -10.8888    -4.7953    10.7612  0.0  0.0  ?  ?  ?  ?  ?  .     36  HOH B    O     1
+ATOM    169 H   H1   . HOH  B ?    36 .   -10.2599    -4.2571    10.2805  0.0  0.0  ?  ?  ?  ?  ?  .     36  HOH B   H1     1
+ATOM    170 H   H2   . HOH  B ?    36 .   -11.4148    -4.1664    11.2552  0.0  0.0  ?  ?  ?  ?  ?  .     36  HOH B   H2     1
+ATOM    171 O   O    . HOH  B ?    37 .     3.5671    -2.0411    24.3878  0.0  0.0  ?  ?  ?  ?  ?  .     37  HOH B    O     1
+ATOM    172 H   H1   . HOH  B ?    37 .     3.8264    -2.9104    24.0821  0.0  0.0  ?  ?  ?  ?  ?  .     37  HOH B   H1     1
+ATOM    173 H   H2   . HOH  B ?    37 .     3.6526    -2.0862    25.3401  0.0  0.0  ?  ?  ?  ?  ?  .     37  HOH B   H2     1
+ATOM    174 O   O    . HOH  B ?    38 .   -12.5939     2.6857    13.7180  0.0  0.0  ?  ?  ?  ?  ?  .     38  HOH B    O     1
+ATOM    175 H   H1   . HOH  B ?    38 .   -13.2404     2.7115    14.4235  0.0  0.0  ?  ?  ?  ?  ?  .     38  HOH B   H1     1
+ATOM    176 H   H2   . HOH  B ?    38 .   -11.9992     1.9769    13.9633  0.0  0.0  ?  ?  ?  ?  ?  .     38  HOH B   H2     1
+ATOM    177 O   O    . HOH  B ?    39 .   -10.1784    -8.5337    18.9977  0.0  0.0  ?  ?  ?  ?  ?  .     39  HOH B    O     1
+ATOM    178 H   H1   . HOH  B ?    39 .   -10.1226    -8.4834    18.0435  0.0  0.0  ?  ?  ?  ?  ?  .     39  HOH B   H1     1
+ATOM    179 H   H2   . HOH  B ?    39 .   -10.4562    -7.6586    19.2683  0.0  0.0  ?  ?  ?  ?  ?  .     39  HOH B   H2     1
+ATOM    180 O   O    . HOH  B ?    40 .    -4.7467     2.9294    14.9027  0.0  0.0  ?  ?  ?  ?  ?  .     40  HOH B    O     1
+ATOM    181 H   H1   . HOH  B ?    40 .    -5.1627     3.7871    14.9890  0.0  0.0  ?  ?  ?  ?  ?  .     40  HOH B   H1     1
+ATOM    182 H   H2   . HOH  B ?    40 .    -5.4434     2.3556    14.5841  0.0  0.0  ?  ?  ?  ?  ?  .     40  HOH B   H2     1
+ATOM    183 O   O    . HOH  B ?    41 .   -12.5296     5.7167    19.4795  0.0  0.0  ?  ?  ?  ?  ?  .     41  HOH B    O     1
+ATOM    184 H   H1   . HOH  B ?    41 .   -13.1329     6.2964    19.9444  0.0  0.0  ?  ?  ?  ?  ?  .     41  HOH B   H1     1
+ATOM    185 H   H2   . HOH  B ?    41 .   -12.6163     4.8735    19.9242  0.0  0.0  ?  ?  ?  ?  ?  .     41  HOH B   H2     1
+ATOM    186 O   O    . HOH  B ?    42 .     2.0996    -8.0884    10.2144  0.0  0.0  ?  ?  ?  ?  ?  .     42  HOH B    O     1
+ATOM    187 H   H1   . HOH  B ?    42 .     1.6470    -8.6703     9.6039  0.0  0.0  ?  ?  ?  ?  ?  .     42  HOH B   H1     1
+ATOM    188 H   H2   . HOH  B ?    42 .     2.0924    -7.2344     9.7821  0.0  0.0  ?  ?  ?  ?  ?  .     42  HOH B   H2     1
+ATOM    189 O   O    . HOH  B ?    43 .     0.2885    10.8936    19.4762  0.0  0.0  ?  ?  ?  ?  ?  .     43  HOH B    O     1
+ATOM    190 H   H1   . HOH  B ?    43 .     0.5077    10.8133    20.4045  0.0  0.0  ?  ?  ?  ?  ?  .     43  HOH B   H1     1
+ATOM    191 H   H2   . HOH  B ?    43 .     1.0481    10.5338    19.0183  0.0  0.0  ?  ?  ?  ?  ?  .     43  HOH B   H2     1
+ATOM    192 O   O    . HOH  B ?    44 .   -13.1717    -4.1659    36.4950  0.0  0.0  ?  ?  ?  ?  ?  .     44  HOH B    O     1
+ATOM    193 H   H1   . HOH  B ?    44 .   -12.8305    -3.5533    37.1465  0.0  0.0  ?  ?  ?  ?  ?  .     44  HOH B   H1     1
+ATOM    194 H   H2   . HOH  B ?    44 .   -12.4553    -4.2748    35.8696  0.0  0.0  ?  ?  ?  ?  ?  .     44  HOH B   H2     1
+ATOM    195 O   O    . HOH  B ?    45 .    -9.7576    14.3009    34.0116  0.0  0.0  ?  ?  ?  ?  ?  .     45  HOH B    O     1
+ATOM    196 H   H1   . HOH  B ?    45 .    -9.7893    14.9240    33.2857  0.0  0.0  ?  ?  ?  ?  ?  .     45  HOH B   H1     1
+ATOM    197 H   H2   . HOH  B ?    45 .   -10.5009    14.5397    34.5655  0.0  0.0  ?  ?  ?  ?  ?  .     45  HOH B   H2     1
+ATOM    198 O   O    . HOH  B ?    46 .   -10.0139    13.8261    10.4931  0.0  0.0  ?  ?  ?  ?  ?  .     46  HOH B    O     1
+ATOM    199 H   H1   . HOH  B ?    46 .    -9.8884    14.7508    10.7062  0.0  0.0  ?  ?  ?  ?  ?  .     46  HOH B   H1     1
+ATOM    200 H   H2   . HOH  B ?    46 .    -9.1468    13.5218    10.2249  0.0  0.0  ?  ?  ?  ?  ?  .     46  HOH B   H2     1
+ATOM    201 O   O    . HOH  B ?    47 .   -14.8846    -8.4811    19.1997  0.0  0.0  ?  ?  ?  ?  ?  .     47  HOH B    O     1
+ATOM    202 H   H1   . HOH  B ?    47 .   -15.8343    -8.4908    19.3189  0.0  0.0  ?  ?  ?  ?  ?  .     47  HOH B   H1     1
+ATOM    203 H   H2   . HOH  B ?    47 .   -14.6398    -7.5609    19.2974  0.0  0.0  ?  ?  ?  ?  ?  .     47  HOH B   H2     1
+ATOM    204 O   O    . HOH  B ?    48 .    -6.7248     1.6364    33.2256  0.0  0.0  ?  ?  ?  ?  ?  .     48  HOH B    O     1
+ATOM    205 H   H1   . HOH  B ?    48 .    -6.8190     1.3106    32.3304  0.0  0.0  ?  ?  ?  ?  ?  .     48  HOH B   H1     1
+ATOM    206 H   H2   . HOH  B ?    48 .    -6.0174     1.1106    33.5991  0.0  0.0  ?  ?  ?  ?  ?  .     48  HOH B   H2     1
+ATOM    207 O   O    . HOH  B ?    49 .    -8.1964     9.8615    19.2979  0.0  0.0  ?  ?  ?  ?  ?  .     49  HOH B    O     1
+ATOM    208 H   H1   . HOH  B ?    49 .    -8.1656    10.6929    18.8246  0.0  0.0  ?  ?  ?  ?  ?  .     49  HOH B   H1     1
+ATOM    209 H   H2   . HOH  B ?    49 .    -8.5178     9.2304    18.6539  0.0  0.0  ?  ?  ?  ?  ?  .     49  HOH B   H2     1
+ATOM    210 O   O    . HOH  B ?    50 .    -4.0541    -6.9291    31.0602  0.0  0.0  ?  ?  ?  ?  ?  .     50  HOH B    O     1
+ATOM    211 H   H1   . HOH  B ?    50 .    -3.7512    -6.5739    30.2245  0.0  0.0  ?  ?  ?  ?  ?  .     50  HOH B   H1     1
+ATOM    212 H   H2   . HOH  B ?    50 .    -4.3285    -7.8230    30.8556  0.0  0.0  ?  ?  ?  ?  ?  .     50  HOH B   H2     1
+ATOM    213 O   O    . HOH  B ?    51 .    -5.2247     9.0228    14.3579  0.0  0.0  ?  ?  ?  ?  ?  .     51  HOH B    O     1
+ATOM    214 H   H1   . HOH  B ?    51 .    -5.8989     8.4864    14.7749  0.0  0.0  ?  ?  ?  ?  ?  .     51  HOH B   H1     1
+ATOM    215 H   H2   . HOH  B ?    51 .    -5.7133     9.6632    13.8408  0.0  0.0  ?  ?  ?  ?  ?  .     51  HOH B   H2     1
+ATOM    216 O   O    . HOH  B ?    52 .   -14.7663     3.4752    12.0218  0.0  0.0  ?  ?  ?  ?  ?  .     52  HOH B    O     1
+ATOM    217 H   H1   . HOH  B ?    52 .   -14.1066     3.0792    12.5912  0.0  0.0  ?  ?  ?  ?  ?  .     52  HOH B   H1     1
+ATOM    218 H   H2   . HOH  B ?    52 .   -15.6028     3.1860    12.3865  0.0  0.0  ?  ?  ?  ?  ?  .     52  HOH B   H2     1
+ATOM    219 O   O    . HOH  B ?    53 .    -7.4281    -6.1187    25.5509  0.0  0.0  ?  ?  ?  ?  ?  .     53  HOH B    O     1
+ATOM    220 H   H1   . HOH  B ?    53 .    -7.0361    -5.7140    24.7771  0.0  0.0  ?  ?  ?  ?  ?  .     53  HOH B   H1     1
+ATOM    221 H   H2   . HOH  B ?    53 .    -7.2901    -5.4809    26.2512  0.0  0.0  ?  ?  ?  ?  ?  .     53  HOH B   H2     1
+ATOM    222 O   O    . HOH  B ?    54 .   -17.6871    13.3837    11.6108  0.0  0.0  ?  ?  ?  ?  ?  .     54  HOH B    O     1
+ATOM    223 H   H1   . HOH  B ?    54 .   -18.0700    13.2706    12.4808  0.0  0.0  ?  ?  ?  ?  ?  .     54  HOH B   H1     1
+ATOM    224 H   H2   . HOH  B ?    54 .   -17.2934    12.5348    11.4096  0.0  0.0  ?  ?  ?  ?  ?  .     54  HOH B   H2     1
+ATOM    225 O   O    . HOH  B ?    55 .   -11.2521    -5.8957    19.5168  0.0  0.0  ?  ?  ?  ?  ?  .     55  HOH B    O     1
+ATOM    226 H   H1   . HOH  B ?    55 .   -12.2009    -5.8523    19.3980  0.0  0.0  ?  ?  ?  ?  ?  .     55  HOH B   H1     1
+ATOM    227 H   H2   . HOH  B ?    55 .   -10.8919    -5.6230    18.6729  0.0  0.0  ?  ?  ?  ?  ?  .     55  HOH B   H2     1
+ATOM    228 O   O    . HOH  B ?    56 .   -14.1652     7.3938    20.8625  0.0  0.0  ?  ?  ?  ?  ?  .     56  HOH B    O     1
+ATOM    229 H   H1   . HOH  B ?    56 .   -14.6020     7.3471    21.7129  0.0  0.0  ?  ?  ?  ?  ?  .     56  HOH B   H1     1
+ATOM    230 H   H2   . HOH  B ?    56 .   -13.5753     8.1439    20.9365  0.0  0.0  ?  ?  ?  ?  ?  .     56  HOH B   H2     1
+ATOM    231 O   O    . HOH  B ?    57 .    -7.7382    -5.9172    19.3918  0.0  0.0  ?  ?  ?  ?  ?  .     57  HOH B    O     1
+ATOM    232 H   H1   . HOH  B ?    57 .    -7.1150    -6.5890    19.1153  0.0  0.0  ?  ?  ?  ?  ?  .     57  HOH B   H1     1
+ATOM    233 H   H2   . HOH  B ?    57 .    -8.0554    -6.2198    20.2428  0.0  0.0  ?  ?  ?  ?  ?  .     57  HOH B   H2     1
+ATOM    234 O   O    . HOH  B ?    58 .    -9.3168     4.2803    17.2952  0.0  0.0  ?  ?  ?  ?  ?  .     58  HOH B    O     1
+ATOM    235 H   H1   . HOH  B ?    58 .   -10.1749     3.8696    17.4006  0.0  0.0  ?  ?  ?  ?  ?  .     58  HOH B   H1     1
+ATOM    236 H   H2   . HOH  B ?    58 .    -9.2931     4.9625    17.9662  0.0  0.0  ?  ?  ?  ?  ?  .     58  HOH B   H2     1
+ATOM    237 O   O    . HOH  B ?    59 .    -8.9768    -2.8443    14.9913  0.0  0.0  ?  ?  ?  ?  ?  .     59  HOH B    O     1
+ATOM    238 H   H1   . HOH  B ?    59 .    -9.0443    -3.7936    15.0940  0.0  0.0  ?  ?  ?  ?  ?  .     59  HOH B   H1     1
+ATOM    239 H   H2   . HOH  B ?    59 .    -9.7096    -2.4954    15.4987  0.0  0.0  ?  ?  ?  ?  ?  .     59  HOH B   H2     1
+ATOM    240 O   O    . HOH  B ?    60 .   -13.6964    17.4137     7.8651  0.0  0.0  ?  ?  ?  ?  ?  .     60  HOH B    O     1
+ATOM    241 H   H1   . HOH  B ?    60 .   -14.1084    18.1998     8.2237  0.0  0.0  ?  ?  ?  ?  ?  .     60  HOH B   H1     1
+ATOM    242 H   H2   . HOH  B ?    60 .   -13.4606    16.8944     8.6338  0.0  0.0  ?  ?  ?  ?  ?  .     60  HOH B   H2     1
+ATOM    243 O   O    . HOH  B ?    61 .    -5.1049     7.1012    11.2858  0.0  0.0  ?  ?  ?  ?  ?  .     61  HOH B    O     1
+ATOM    244 H   H1   . HOH  B ?    61 .    -4.8078     6.6760    10.4814  0.0  0.0  ?  ?  ?  ?  ?  .     61  HOH B   H1     1
+ATOM    245 H   H2   . HOH  B ?    61 .    -4.6478     6.6356    11.9862  0.0  0.0  ?  ?  ?  ?  ?  .     61  HOH B   H2     1
+ATOM    246 O   O    . HOH  B ?    62 .   -14.5126   -10.1399    10.2407  0.0  0.0  ?  ?  ?  ?  ?  .     62  HOH B    O     1
+ATOM    247 H   H1   . HOH  B ?    62 .   -14.0041   -10.4894    10.9725  0.0  0.0  ?  ?  ?  ?  ?  .     62  HOH B   H1     1
+ATOM    248 H   H2   . HOH  B ?    62 .   -14.3345    -9.1994    10.2522  0.0  0.0  ?  ?  ?  ?  ?  .     62  HOH B   H2     1
+ATOM    249 O   O    . HOH  B ?    63 .   -10.5979    -2.5769    12.7028  0.0  0.0  ?  ?  ?  ?  ?  .     63  HOH B    O     1
+ATOM    250 H   H1   . HOH  B ?    63 .   -10.0273    -2.7186    13.4582  0.0  0.0  ?  ?  ?  ?  ?  .     63  HOH B   H1     1
+ATOM    251 H   H2   . HOH  B ?    63 .   -10.3057    -1.7432    12.3343  0.0  0.0  ?  ?  ?  ?  ?  .     63  HOH B   H2     1
+ATOM    252 O   O    . HOH  B ?    64 .    -9.5224     6.7659    21.9954  0.0  0.0  ?  ?  ?  ?  ?  .     64  HOH B    O     1
+ATOM    253 H   H1   . HOH  B ?    64 .    -8.7312     6.4718    22.4468  0.0  0.0  ?  ?  ?  ?  ?  .     64  HOH B   H1     1
+ATOM    254 H   H2   . HOH  B ?    64 .   -10.2199     6.2144    22.3498  0.0  0.0  ?  ?  ?  ?  ?  .     64  HOH B   H2     1
+ATOM    255 O   O    . HOH  B ?    65 .   -11.1034    -1.5864    16.2420  0.0  0.0  ?  ?  ?  ?  ?  .     65  HOH B    O     1
+ATOM    256 H   H1   . HOH  B ?    65 .   -10.9138    -1.4909    17.1753  0.0  0.0  ?  ?  ?  ?  ?  .     65  HOH B   H1     1
+ATOM    257 H   H2   . HOH  B ?    65 .   -11.9634    -2.0058    16.2135  0.0  0.0  ?  ?  ?  ?  ?  .     65  HOH B   H2     1
+ATOM    258 O   O    . HOH  B ?    66 .   -11.9193    12.3454    11.7718  0.0  0.0  ?  ?  ?  ?  ?  .     66  HOH B    O     1
+ATOM    259 H   H1   . HOH  B ?    66 .   -11.4818    11.8806    12.4851  0.0  0.0  ?  ?  ?  ?  ?  .     66  HOH B   H1     1
+ATOM    260 H   H2   . HOH  B ?    66 .   -11.2100    12.7787    11.2970  0.0  0.0  ?  ?  ?  ?  ?  .     66  HOH B   H2     1
+ATOM    261 O   O    . HOH  B ?    67 .    -7.5636    -9.0073    12.5619  0.0  0.0  ?  ?  ?  ?  ?  .     67  HOH B    O     1
+ATOM    262 H   H1   . HOH  B ?    67 .    -7.6523    -9.1669    13.5016  0.0  0.0  ?  ?  ?  ?  ?  .     67  HOH B   H1     1
+ATOM    263 H   H2   . HOH  B ?    67 .    -6.8848    -9.6194    12.2776  0.0  0.0  ?  ?  ?  ?  ?  .     67  HOH B   H2     1
+ATOM    264 O   O    . HOH  B ?    68 .   -17.6639    -1.2724    22.4660  0.0  0.0  ?  ?  ?  ?  ?  .     68  HOH B    O     1
+ATOM    265 H   H1   . HOH  B ?    68 .   -18.4777    -1.1313    21.9821  0.0  0.0  ?  ?  ?  ?  ?  .     68  HOH B   H1     1
+ATOM    266 H   H2   . HOH  B ?    68 .   -17.9466    -1.5925    23.3227  0.0  0.0  ?  ?  ?  ?  ?  .     68  HOH B   H2     1
+ATOM    267 O   O    . HOH  B ?    69 .   -15.7677    -5.9974    25.8761  0.0  0.0  ?  ?  ?  ?  ?  .     69  HOH B    O     1
+ATOM    268 H   H1   . HOH  B ?    69 .   -15.2304    -6.7742    25.7204  0.0  0.0  ?  ?  ?  ?  ?  .     69  HOH B   H1     1
+ATOM    269 H   H2   . HOH  B ?    69 .   -16.6291    -6.2278    25.5279  0.0  0.0  ?  ?  ?  ?  ?  .     69  HOH B   H2     1
+ATOM    270 O   O    . HOH  B ?    70 .   -13.2644    -6.1531    16.9195  0.0  0.0  ?  ?  ?  ?  ?  .     70  HOH B    O     1
+ATOM    271 H   H1   . HOH  B ?    70 .   -13.9009    -5.7207    16.3502  0.0  0.0  ?  ?  ?  ?  ?  .     70  HOH B   H1     1
+ATOM    272 H   H2   . HOH  B ?    70 .   -12.5266    -6.3556    16.3443  0.0  0.0  ?  ?  ?  ?  ?  .     70  HOH B   H2     1
+ATOM    273 O   O    . HOH  B ?    71 .   -16.2221    -7.4889    15.4617  0.0  0.0  ?  ?  ?  ?  ?  .     71  HOH B    O     1
+ATOM    274 H   H1   . HOH  B ?    71 .   -15.7970    -8.1831    15.9653  0.0  0.0  ?  ?  ?  ?  ?  .     71  HOH B   H1     1
+ATOM    275 H   H2   . HOH  B ?    71 .   -16.2200    -7.8108    14.5602  0.0  0.0  ?  ?  ?  ?  ?  .     71  HOH B   H2     1
+ATOM    276 O   O    . HOH  B ?    72 .    -2.7926    -0.1338    18.9549  0.0  0.0  ?  ?  ?  ?  ?  .     72  HOH B    O     1
+ATOM    277 H   H1   . HOH  B ?    72 .    -2.1375     0.1198    18.3047  0.0  0.0  ?  ?  ?  ?  ?  .     72  HOH B   H1     1
+ATOM    278 H   H2   . HOH  B ?    72 .    -3.5454    -0.4204    18.4378  0.0  0.0  ?  ?  ?  ?  ?  .     72  HOH B   H2     1
+ATOM    279 O   O    . HOH  B ?    73 .    -6.2084    -7.9870     8.9199  0.0  0.0  ?  ?  ?  ?  ?  .     73  HOH B    O     1
+ATOM    280 H   H1   . HOH  B ?    73 .    -6.7851    -7.5208     8.3146  0.0  0.0  ?  ?  ?  ?  ?  .     73  HOH B   H1     1
+ATOM    281 H   H2   . HOH  B ?    73 .    -6.3676    -7.5745     9.7688  0.0  0.0  ?  ?  ?  ?  ?  .     73  HOH B   H2     1
+ATOM    282 O   O    . HOH  B ?    74 .     2.9771     7.6003    33.0985  0.0  0.0  ?  ?  ?  ?  ?  .     74  HOH B    O     1
+ATOM    283 H   H1   . HOH  B ?    74 .     2.2173     7.4907    33.6702  0.0  0.0  ?  ?  ?  ?  ?  .     74  HOH B   H1     1
+ATOM    284 H   H2   . HOH  B ?    74 .     3.2105     8.5246    33.1840  0.0  0.0  ?  ?  ?  ?  ?  .     74  HOH B   H2     1
+ATOM    285 O   O    . HOH  B ?    75 .   -16.1626    -1.4626    26.1401  0.0  0.0  ?  ?  ?  ?  ?  .     75  HOH B    O     1
+ATOM    286 H   H1   . HOH  B ?    75 .   -15.6214    -2.2490    26.0707  0.0  0.0  ?  ?  ?  ?  ?  .     75  HOH B   H1     1
+ATOM    287 H   H2   . HOH  B ?    75 .   -15.5977    -0.7544    25.8309  0.0  0.0  ?  ?  ?  ?  ?  .     75  HOH B   H2     1
+ATOM    288 O   O    . HOH  B ?    76 .    -6.6971    -2.1188     9.9472  0.0  0.0  ?  ?  ?  ?  ?  .     76  HOH B    O     1
+ATOM    289 H   H1   . HOH  B ?    76 .    -6.4235    -2.9983     9.6866  0.0  0.0  ?  ?  ?  ?  ?  .     76  HOH B   H1     1
+ATOM    290 H   H2   . HOH  B ?    76 .    -5.9198    -1.7366    10.3547  0.0  0.0  ?  ?  ?  ?  ?  .     76  HOH B   H2     1
+ATOM    291 O   O    . HOH  B ?    77 .    -9.5123    -0.0607     7.0321  0.0  0.0  ?  ?  ?  ?  ?  .     77  HOH B    O     1
+ATOM    292 H   H1   . HOH  B ?    77 .   -10.3879     0.3215     6.9728  0.0  0.0  ?  ?  ?  ?  ?  .     77  HOH B   H1     1
+ATOM    293 H   H2   . HOH  B ?    77 .    -9.2307     0.1225     7.9283  0.0  0.0  ?  ?  ?  ?  ?  .     77  HOH B   H2     1
+ATOM    294 O   O    . HOH  B ?    78 .   -14.3163    18.1849    14.7434  0.0  0.0  ?  ?  ?  ?  ?  .     78  HOH B    O     1
+ATOM    295 H   H1   . HOH  B ?    78 .   -14.7847    18.6330    15.4477  0.0  0.0  ?  ?  ?  ?  ?  .     78  HOH B   H1     1
+ATOM    296 H   H2   . HOH  B ?    78 .   -13.6387    18.8047    14.4735  0.0  0.0  ?  ?  ?  ?  ?  .     78  HOH B   H2     1
+ATOM    297 O   O    . HOH  B ?    79 .    -4.7767    -4.9844    16.2731  0.0  0.0  ?  ?  ?  ?  ?  .     79  HOH B    O     1
+ATOM    298 H   H1   . HOH  B ?    79 .    -4.7565    -5.1832    17.2092  0.0  0.0  ?  ?  ?  ?  ?  .     79  HOH B   H1     1
+ATOM    299 H   H2   . HOH  B ?    79 .    -3.8645    -4.8028    16.0466  0.0  0.0  ?  ?  ?  ?  ?  .     79  HOH B   H2     1
+ATOM    300 O   O    . HOH  B ?    80 .   -12.5794     3.3317    20.8747  0.0  0.0  ?  ?  ?  ?  ?  .     80  HOH B    O     1
+ATOM    301 H   H1   . HOH  B ?    80 .   -13.4622     3.0073    21.0531  0.0  0.0  ?  ?  ?  ?  ?  .     80  HOH B   H1     1
+ATOM    302 H   H2   . HOH  B ?    80 .   -12.1391     2.6019    20.4390  0.0  0.0  ?  ?  ?  ?  ?  .     80  HOH B   H2     1
+ATOM    303 O   O    . HOH  B ?    81 .     1.4242     1.3323    16.3126  0.0  0.0  ?  ?  ?  ?  ?  .     81  HOH B    O     1
+ATOM    304 H   H1   . HOH  B ?    81 .     1.3456     2.2843    16.2504  0.0  0.0  ?  ?  ?  ?  ?  .     81  HOH B   H1     1
+ATOM    305 H   H2   . HOH  B ?    81 .     2.0914     1.1038    15.6654  0.0  0.0  ?  ?  ?  ?  ?  .     81  HOH B   H2     1
+ATOM    306 O   O    . HOH  B ?    82 .   -17.6800    -8.5661    19.3823  0.0  0.0  ?  ?  ?  ?  ?  .     82  HOH B    O     1
+ATOM    307 H   H1   . HOH  B ?    82 .   -18.1856    -8.9986    18.6942  0.0  0.0  ?  ?  ?  ?  ?  .     82  HOH B   H1     1
+ATOM    308 H   H2   . HOH  B ?    82 .   -17.9494    -7.6487    19.3374  0.0  0.0  ?  ?  ?  ?  ?  .     82  HOH B   H2     1
+ATOM    309 O   O    . HOH  B ?    83 .   -10.9330     1.5498    27.4633  0.0  0.0  ?  ?  ?  ?  ?  .     83  HOH B    O     1
+ATOM    310 H   H1   . HOH  B ?    83 .   -10.6075     0.6594    27.5953  0.0  0.0  ?  ?  ?  ?  ?  .     83  HOH B   H1     1
+ATOM    311 H   H2   . HOH  B ?    83 .   -10.6160     1.7949    26.5940  0.0  0.0  ?  ?  ?  ?  ?  .     83  HOH B   H2     1
+ATOM    312 O   O    . HOH  B ?    84 .   -14.2818    -0.9966    35.7130  0.0  0.0  ?  ?  ?  ?  ?  .     84  HOH B    O     1
+ATOM    313 H   H1   . HOH  B ?    84 .   -13.3907    -0.6895    35.8803  0.0  0.0  ?  ?  ?  ?  ?  .     84  HOH B   H1     1
+ATOM    314 H   H2   . HOH  B ?    84 .   -14.6947    -1.0170    36.5763  0.0  0.0  ?  ?  ?  ?  ?  .     84  HOH B   H2     1
+ATOM    315 O   O    . HOH  B ?    85 .    -9.2592    -3.0531     9.3940  0.0  0.0  ?  ?  ?  ?  ?  .     85  HOH B    O     1
+ATOM    316 H   H1   . HOH  B ?    85 .    -9.1062    -3.0998     8.4502  0.0  0.0  ?  ?  ?  ?  ?  .     85  HOH B   H1     1
+ATOM    317 H   H2   . HOH  B ?    85 .    -8.4280    -2.7473     9.7570  0.0  0.0  ?  ?  ?  ?  ?  .     85  HOH B   H2     1
+ATOM    318 O   O    . HOH  B ?    86 .   -15.0382     3.8996    30.1804  0.0  0.0  ?  ?  ?  ?  ?  .     86  HOH B    O     1
+ATOM    319 H   H1   . HOH  B ?    86 .   -15.5318     4.4382    29.5619  0.0  0.0  ?  ?  ?  ?  ?  .     86  HOH B   H1     1
+ATOM    320 H   H2   . HOH  B ?    86 .   -15.1540     4.3362    31.0244  0.0  0.0  ?  ?  ?  ?  ?  .     86  HOH B   H2     1
+ATOM    321 O   O    . HOH  B ?    87 .   -16.5766     4.7001    21.6619  0.0  0.0  ?  ?  ?  ?  ?  .     87  HOH B    O     1
+ATOM    322 H   H1   . HOH  B ?    87 .   -16.0731     5.3957    22.0849  0.0  0.0  ?  ?  ?  ?  ?  .     87  HOH B   H1     1
+ATOM    323 H   H2   . HOH  B ?    87 .   -17.4081     4.6835    22.1358  0.0  0.0  ?  ?  ?  ?  ?  .     87  HOH B   H2     1
+ATOM    324 O   O    . HOH  B ?    88 .   -10.0327    -8.8446    16.2335  0.0  0.0  ?  ?  ?  ?  ?  .     88  HOH B    O     1
+ATOM    325 H   H1   . HOH  B ?    88 .    -9.2218    -9.1367    15.8170  0.0  0.0  ?  ?  ?  ?  ?  .     88  HOH B   H1     1
+ATOM    326 H   H2   . HOH  B ?    88 .   -10.6434    -9.5704    16.1052  0.0  0.0  ?  ?  ?  ?  ?  .     88  HOH B   H2     1
+ATOM    327 O   O    . HOH  B ?    89 .    -7.3013    -1.2281    13.5363  0.0  0.0  ?  ?  ?  ?  ?  .     89  HOH B    O     1
+ATOM    328 H   H1   . HOH  B ?    89 .    -6.5968    -1.8277    13.2907  0.0  0.0  ?  ?  ?  ?  ?  .     89  HOH B   H1     1
+ATOM    329 H   H2   . HOH  B ?    89 .    -7.8796    -1.7517    14.0911  0.0  0.0  ?  ?  ?  ?  ?  .     89  HOH B   H2     1
+ATOM    330 O   O    . HOH  B ?    90 .    -2.0698    -0.2569    33.6763  0.0  0.0  ?  ?  ?  ?  ?  .     90  HOH B    O     1
+ATOM    331 H   H1   . HOH  B ?    90 .    -2.0308    -0.5757    32.7746  0.0  0.0  ?  ?  ?  ?  ?  .     90  HOH B   H1     1
+ATOM    332 H   H2   . HOH  B ?    90 .    -1.1625    -0.0447    33.8953  0.0  0.0  ?  ?  ?  ?  ?  .     90  HOH B   H2     1
+ATOM    333 O   O    . HOH  B ?    91 .   -14.4487     0.5090    25.3596  0.0  0.0  ?  ?  ?  ?  ?  .     91  HOH B    O     1
+ATOM    334 H   H1   . HOH  B ?    91 .   -14.0240    -0.0884    24.7440  0.0  0.0  ?  ?  ?  ?  ?  .     91  HOH B   H1     1
+ATOM    335 H   H2   . HOH  B ?    91 .   -14.7048     1.2613    24.8260  0.0  0.0  ?  ?  ?  ?  ?  .     91  HOH B   H2     1
+ATOM    336 O   O    . HOH  B ?    92 .   -15.4323    -4.7649    28.3048  0.0  0.0  ?  ?  ?  ?  ?  .     92  HOH B    O     1
+ATOM    337 H   H1   . HOH  B ?    92 .   -15.4905    -5.1315    27.4225  0.0  0.0  ?  ?  ?  ?  ?  .     92  HOH B   H1     1
+ATOM    338 H   H2   . HOH  B ?    92 .   -15.0241    -3.9078    28.1821  0.0  0.0  ?  ?  ?  ?  ?  .     92  HOH B   H2     1
+ATOM    339 O   O    . HOH  B ?    93 .    -2.5032    -2.7160    27.7341  0.0  0.0  ?  ?  ?  ?  ?  .     93  HOH B    O     1
+ATOM    340 H   H1   . HOH  B ?    93 .    -3.3299    -2.5029    27.3012  0.0  0.0  ?  ?  ?  ?  ?  .     93  HOH B   H1     1
+ATOM    341 H   H2   . HOH  B ?    93 .    -2.7514    -2.9304    28.6333  0.0  0.0  ?  ?  ?  ?  ?  .     93  HOH B   H2     1
+ATOM    342 O   O    . HOH  B ?    94 .    -3.6819   -10.9731    24.3074  0.0  0.0  ?  ?  ?  ?  ?  .     94  HOH B    O     1
+ATOM    343 H   H1   . HOH  B ?    94 .    -3.8690   -10.1340    24.7282  0.0  0.0  ?  ?  ?  ?  ?  .     94  HOH B   H1     1
+ATOM    344 H   H2   . HOH  B ?    94 .    -3.7419   -11.6150    25.0149  0.0  0.0  ?  ?  ?  ?  ?  .     94  HOH B   H2     1
+ATOM    345 O   O    . HOH  B ?    95 .   -14.8116    12.9970    19.5047  0.0  0.0  ?  ?  ?  ?  ?  .     95  HOH B    O     1
+ATOM    346 H   H1   . HOH  B ?    95 .   -14.1612    13.5977    19.8684  0.0  0.0  ?  ?  ?  ?  ?  .     95  HOH B   H1     1
+ATOM    347 H   H2   . HOH  B ?    95 .   -15.5912    13.5371    19.3753  0.0  0.0  ?  ?  ?  ?  ?  .     95  HOH B   H2     1
+ATOM    348 O   O    . HOH  B ?    96 .   -14.5179     3.1714    18.2634  0.0  0.0  ?  ?  ?  ?  ?  .     96  HOH B    O     1
+ATOM    349 H   H1   . HOH  B ?    96 .   -15.2491     3.7841    18.3419  0.0  0.0  ?  ?  ?  ?  ?  .     96  HOH B   H1     1
+ATOM    350 H   H2   . HOH  B ?    96 .   -14.5525     2.6522    19.0668  0.0  0.0  ?  ?  ?  ?  ?  .     96  HOH B   H2     1
+ATOM    351 O   O    . HOH  B ?    97 .    -6.2120     5.3203    14.4926  0.0  0.0  ?  ?  ?  ?  ?  .     97  HOH B    O     1
+ATOM    352 H   H1   . HOH  B ?    97 .    -7.0061     4.9963    14.0675  0.0  0.0  ?  ?  ?  ?  ?  .     97  HOH B   H1     1
+ATOM    353 H   H2   . HOH  B ?    97 .    -6.4866     6.1247    14.9328  0.0  0.0  ?  ?  ?  ?  ?  .     97  HOH B   H2     1
+ATOM    354 O   O    . HOH  B ?    98 .   -11.4346    -6.8276    15.0351  0.0  0.0  ?  ?  ?  ?  ?  .     98  HOH B    O     1
+ATOM    355 H   H1   . HOH  B ?    98 .   -10.8740    -6.6002    14.2933  0.0  0.0  ?  ?  ?  ?  ?  .     98  HOH B   H1     1
+ATOM    356 H   H2   . HOH  B ?    98 .   -10.9216    -7.4597    15.5387  0.0  0.0  ?  ?  ?  ?  ?  .     98  HOH B   H2     1
+ATOM    357 O   O    . HOH  B ?    99 .   -11.2997    18.4992    25.7265  0.0  0.0  ?  ?  ?  ?  ?  .     99  HOH B    O     1
+ATOM    358 H   H1   . HOH  B ?    99 .   -10.9888    17.7225    25.2614  0.0  0.0  ?  ?  ?  ?  ?  .     99  HOH B   H1     1
+ATOM    359 H   H2   . HOH  B ?    99 .   -10.8326    19.2273    25.3169  0.0  0.0  ?  ?  ?  ?  ?  .     99  HOH B   H2     1
+ATOM    360 O   O    . HOH  B ?   100 .   -14.0316    14.4626    22.9902  0.0  0.0  ?  ?  ?  ?  ?  .    100  HOH B    O     1
+ATOM    361 H   H1   . HOH  B ?   100 .   -14.9844    14.5469    22.9536  0.0  0.0  ?  ?  ?  ?  ?  .    100  HOH B   H1     1
+ATOM    362 H   H2   . HOH  B ?   100 .   -13.7387    14.6622    22.1010  0.0  0.0  ?  ?  ?  ?  ?  .    100  HOH B   H2     1
+ATOM    363 O   O    . HOH  B ?   101 .   -16.4069    -3.1845    13.4628  0.0  0.0  ?  ?  ?  ?  ?  .    101  HOH B    O     1
+ATOM    364 H   H1   . HOH  B ?   101 .   -16.7703    -2.7666    14.2435  0.0  0.0  ?  ?  ?  ?  ?  .    101  HOH B   H1     1
+ATOM    365 H   H2   . HOH  B ?   101 .   -15.8102    -2.5317    13.0968  0.0  0.0  ?  ?  ?  ?  ?  .    101  HOH B   H2     1
+ATOM    366 O   O    . HOH  B ?   102 .    -0.7622    -3.2958    23.6961  0.0  0.0  ?  ?  ?  ?  ?  .    102  HOH B    O     1
+ATOM    367 H   H1   . HOH  B ?   102 .    -0.8170    -3.6581    24.5804  0.0  0.0  ?  ?  ?  ?  ?  .    102  HOH B   H1     1
+ATOM    368 H   H2   . HOH  B ?   102 .    -0.0634    -2.6436    23.7470  0.0  0.0  ?  ?  ?  ?  ?  .    102  HOH B   H2     1
+ATOM    369 O   O    . HOH  B ?   103 .   -16.4794    16.7735    20.8399  0.0  0.0  ?  ?  ?  ?  ?  .    103  HOH B    O     1
+ATOM    370 H   H1   . HOH  B ?   103 .   -16.6520    16.1191    20.1630  0.0  0.0  ?  ?  ?  ?  ?  .    103  HOH B   H1     1
+ATOM    371 H   H2   . HOH  B ?   103 .   -15.6944    17.2303    20.5374  0.0  0.0  ?  ?  ?  ?  ?  .    103  HOH B   H2     1
+ATOM    372 O   O    . HOH  B ?   104 .   -12.4170     4.2231     8.3817  0.0  0.0  ?  ?  ?  ?  ?  .    104  HOH B    O     1
+ATOM    373 H   H1   . HOH  B ?   104 .   -12.2633     3.6561     9.1374  0.0  0.0  ?  ?  ?  ?  ?  .    104  HOH B   H1     1
+ATOM    374 H   H2   . HOH  B ?   104 .   -11.5526     4.5713     8.1633  0.0  0.0  ?  ?  ?  ?  ?  .    104  HOH B   H2     1
+ATOM    375 O   O    . HOH  B ?   105 .   -10.1288    -8.8694    11.5158  0.0  0.0  ?  ?  ?  ?  ?  .    105  HOH B    O     1
+ATOM    376 H   H1   . HOH  B ?   105 .    -9.2218    -9.0690    11.7479  0.0  0.0  ?  ?  ?  ?  ?  .    105  HOH B   H1     1
+ATOM    377 H   H2   . HOH  B ?   105 .   -10.1419    -8.8905    10.5589  0.0  0.0  ?  ?  ?  ?  ?  .    105  HOH B   H2     1
+ATOM    378 O   O    . HOH  B ?   106 .   -11.5082     5.0092    22.8922  0.0  0.0  ?  ?  ?  ?  ?  .    106  HOH B    O     1
+ATOM    379 H   H1   . HOH  B ?   106 .   -11.8825     4.4732    23.5913  0.0  0.0  ?  ?  ?  ?  ?  .    106  HOH B   H1     1
+ATOM    380 H   H2   . HOH  B ?   106 .   -11.7696     4.5670    22.0846  0.0  0.0  ?  ?  ?  ?  ?  .    106  HOH B   H2     1
+ATOM    381 O   O    . HOH  B ?   107 .     4.9006     0.1938    29.8776  0.0  0.0  ?  ?  ?  ?  ?  .    107  HOH B    O     1
+ATOM    382 H   H1   . HOH  B ?   107 .     4.7244    -0.4442    30.5691  0.0  0.0  ?  ?  ?  ?  ?  .    107  HOH B   H1     1
+ATOM    383 H   H2   . HOH  B ?   107 .     4.0704     0.2739    29.4079  0.0  0.0  ?  ?  ?  ?  ?  .    107  HOH B   H2     1
+ATOM    384 O   O    . HOH  B ?   108 .    -6.9958    -4.0801    27.4059  0.0  0.0  ?  ?  ?  ?  ?  .    108  HOH B    O     1
+ATOM    385 H   H1   . HOH  B ?   108 .    -6.2536    -3.5340    27.1468  0.0  0.0  ?  ?  ?  ?  ?  .    108  HOH B   H1     1
+ATOM    386 H   H2   . HOH  B ?   108 .    -7.1088    -3.9041    28.3400  0.0  0.0  ?  ?  ?  ?  ?  .    108  HOH B   H2     1
+ATOM    387 O   O    . HOH  B ?   109 .    -6.1389    -2.0144    35.1175  0.0  0.0  ?  ?  ?  ?  ?  .    109  HOH B    O     1
+ATOM    388 H   H1   . HOH  B ?   109 .    -5.4368    -2.6650    35.1072  0.0  0.0  ?  ?  ?  ?  ?  .    109  HOH B   H1     1
+ATOM    389 H   H2   . HOH  B ?   109 .    -5.6908    -1.1760    35.0056  0.0  0.0  ?  ?  ?  ?  ?  .    109  HOH B   H2     1
+ATOM    390 O   O    . HOH  B ?   110 .    -4.2507    -4.1287    34.9941  0.0  0.0  ?  ?  ?  ?  ?  .    110  HOH B    O     1
+ATOM    391 H   H1   . HOH  B ?   110 .    -4.1195    -4.2150    35.9384  0.0  0.0  ?  ?  ?  ?  ?  .    110  HOH B   H1     1
+ATOM    392 H   H2   . HOH  B ?   110 .    -4.4948    -5.0078    34.7045  0.0  0.0  ?  ?  ?  ?  ?  .    110  HOH B   H2     1
+ATOM    393 O   O    . HOH  B ?   111 .    -0.9990     6.1183    13.5015  0.0  0.0  ?  ?  ?  ?  ?  .    111  HOH B    O     1
+ATOM    394 H   H1   . HOH  B ?   111 .    -0.8396     6.4755    12.6279  0.0  0.0  ?  ?  ?  ?  ?  .    111  HOH B   H1     1
+ATOM    395 H   H2   . HOH  B ?   111 .    -1.9518     6.0498    13.5626  0.0  0.0  ?  ?  ?  ?  ?  .    111  HOH B   H2     1
+ATOM    396 O   O    . HOH  B ?   112 .     3.9935     4.1695    15.4933  0.0  0.0  ?  ?  ?  ?  ?  .    112  HOH B    O     1
+ATOM    397 H   H1   . HOH  B ?   112 .     4.4527     3.6494    16.1527  0.0  0.0  ?  ?  ?  ?  ?  .    112  HOH B   H1     1
+ATOM    398 H   H2   . HOH  B ?   112 .     4.1534     3.7083    14.6699  0.0  0.0  ?  ?  ?  ?  ?  .    112  HOH B   H2     1
+ATOM    399 O   O    . HOH  B ?   113 .   -14.1098    -0.4583    19.3890  0.0  0.0  ?  ?  ?  ?  ?  .    113  HOH B    O     1
+ATOM    400 H   H1   . HOH  B ?   113 .   -14.4420    -0.3620    20.2815  0.0  0.0  ?  ?  ?  ?  ?  .    113  HOH B   H1     1
+ATOM    401 H   H2   . HOH  B ?   113 .   -13.3381     0.1072    19.3578  0.0  0.0  ?  ?  ?  ?  ?  .    113  HOH B   H2     1
+ATOM    402 O   O    . HOH  B ?   114 .     8.9061    -9.5607    20.2315  0.0  0.0  ?  ?  ?  ?  ?  .    114  HOH B    O     1
+ATOM    403 H   H1   . HOH  B ?   114 .     8.9014    -9.3083    21.1548  0.0  0.0  ?  ?  ?  ?  ?  .    114  HOH B   H1     1
+ATOM    404 H   H2   . HOH  B ?   114 .     9.2265    -8.7844    19.7721  0.0  0.0  ?  ?  ?  ?  ?  .    114  HOH B   H2     1
+ATOM    405 O   O    . HOH  B ?   115 .    -5.1600    -3.9238    20.9251  0.0  0.0  ?  ?  ?  ?  ?  .    115  HOH B    O     1
+ATOM    406 H   H1   . HOH  B ?   115 .    -5.1132    -4.5761    20.2262  0.0  0.0  ?  ?  ?  ?  ?  .    115  HOH B   H1     1
+ATOM    407 H   H2   . HOH  B ?   115 .    -4.3646    -3.4018    20.8199  0.0  0.0  ?  ?  ?  ?  ?  .    115  HOH B   H2     1
+ATOM    408 O   O    . HOH  B ?   116 .    -5.1362    16.2529    18.1238  0.0  0.0  ?  ?  ?  ?  ?  .    116  HOH B    O     1
+ATOM    409 H   H1   . HOH  B ?   116 .    -4.9016    17.1076    18.4853  0.0  0.0  ?  ?  ?  ?  ?  .    116  HOH B   H1     1
+ATOM    410 H   H2   . HOH  B ?   116 .    -6.0205    16.3732    17.7777  0.0  0.0  ?  ?  ?  ?  ?  .    116  HOH B   H2     1
+ATOM    411 O   O    . HOH  B ?   117 .   -19.5321     6.5597    37.1359  0.0  0.0  ?  ?  ?  ?  ?  .    117  HOH B    O     1
+ATOM    412 H   H1   . HOH  B ?   117 .   -18.9010     6.4745    37.8505  0.0  0.0  ?  ?  ?  ?  ?  .    117  HOH B   H1     1
+ATOM    413 H   H2   . HOH  B ?   117 .   -19.0151     6.4239    36.3418  0.0  0.0  ?  ?  ?  ?  ?  .    117  HOH B   H2     1
+ATOM    414 O   O    . HOH  B ?   118 .   -17.1560     1.6982    18.9043  0.0  0.0  ?  ?  ?  ?  ?  .    118  HOH B    O     1
+ATOM    415 H   H1   . HOH  B ?   118 .   -16.5496     1.7293    19.6443  0.0  0.0  ?  ?  ?  ?  ?  .    118  HOH B   H1     1
+ATOM    416 H   H2   . HOH  B ?   118 .   -17.3033     2.6160    18.6760  0.0  0.0  ?  ?  ?  ?  ?  .    118  HOH B   H2     1
+ATOM    417 O   O    . HOH  B ?   119 .   -15.9310    -0.2567    17.3054  0.0  0.0  ?  ?  ?  ?  ?  .    119  HOH B    O     1
+ATOM    418 H   H1   . HOH  B ?   119 .   -16.4487     0.4302    17.7254  0.0  0.0  ?  ?  ?  ?  ?  .    119  HOH B   H1     1
+ATOM    419 H   H2   . HOH  B ?   119 .   -15.2282    -0.4423    17.9282  0.0  0.0  ?  ?  ?  ?  ?  .    119  HOH B   H2     1
+ATOM    420 O   O    . HOH  B ?   120 .   -19.1543    -9.8159    17.4615  0.0  0.0  ?  ?  ?  ?  ?  .    120  HOH B    O     1
+ATOM    421 H   H1   . HOH  B ?   120 .   -19.5826    -9.2479    16.8211  0.0  0.0  ?  ?  ?  ?  ?  .    120  HOH B   H1     1
+ATOM    422 H   H2   . HOH  B ?   120 .   -19.8645   -10.3428    17.8278  0.0  0.0  ?  ?  ?  ?  ?  .    120  HOH B   H2     1
+ATOM    423 O   O    . HOH  B ?   121 .   -16.8096     4.5333    18.9208  0.0  0.0  ?  ?  ?  ?  ?  .    121  HOH B    O     1
+ATOM    424 H   H1   . HOH  B ?   121 .   -16.7402     4.6290    19.8707  0.0  0.0  ?  ?  ?  ?  ?  .    121  HOH B   H1     1
+ATOM    425 H   H2   . HOH  B ?   121 .   -17.2992     5.3052    18.6370  0.0  0.0  ?  ?  ?  ?  ?  .    121  HOH B   H2     1
+ATOM    426 O   O    . HOH  B ?   122 .    -4.6327     0.3484    34.5374  0.0  0.0  ?  ?  ?  ?  ?  .    122  HOH B    O     1
+ATOM    427 H   H1   . HOH  B ?   122 .    -3.8611     0.0013    34.0897  0.0  0.0  ?  ?  ?  ?  ?  .    122  HOH B   H1     1
+ATOM    428 H   H2   . HOH  B ?   122 .    -4.3709     1.2238    34.8229  0.0  0.0  ?  ?  ?  ?  ?  .    122  HOH B   H2     1
+ATOM    429 O   O    . HOH  B ?   123 .   -10.7693     5.2552    11.1290  0.0  0.0  ?  ?  ?  ?  ?  .    123  HOH B    O     1
+ATOM    430 H   H1   . HOH  B ?   123 .   -10.1988     5.3789    11.8876  0.0  0.0  ?  ?  ?  ?  ?  .    123  HOH B   H1     1
+ATOM    431 H   H2   . HOH  B ?   123 .   -10.5348     5.9671    10.5337  0.0  0.0  ?  ?  ?  ?  ?  .    123  HOH B   H2     1
+ATOM    432 O   O    . HOH  B ?   124 .   -11.9299     6.5411    25.4395  0.0  0.0  ?  ?  ?  ?  ?  .    124  HOH B    O     1
+ATOM    433 H   H1   . HOH  B ?   124 .   -12.5551     5.9262    25.8230  0.0  0.0  ?  ?  ?  ?  ?  .    124  HOH B   H1     1
+ATOM    434 H   H2   . HOH  B ?   124 .   -11.7685     6.2015    24.5592  0.0  0.0  ?  ?  ?  ?  ?  .    124  HOH B   H2     1
+ATOM    435 O   O    . HOH  B ?   125 .   -10.9815   -10.3715    20.8147  0.0  0.0  ?  ?  ?  ?  ?  .    125  HOH B    O     1
+ATOM    436 H   H1   . HOH  B ?   125 .   -10.7066    -9.7192    20.1704  0.0  0.0  ?  ?  ?  ?  ?  .    125  HOH B   H1     1
+ATOM    437 H   H2   . HOH  B ?   125 .   -10.4123   -10.2186    21.5689  0.0  0.0  ?  ?  ?  ?  ?  .    125  HOH B   H2     1
+ATOM    438 O   O    . HOH  B ?   126 .    -7.5126    12.8095     9.8256  0.0  0.0  ?  ?  ?  ?  ?  .    126  HOH B    O     1
+ATOM    439 H   H1   . HOH  B ?   126 .    -8.0356    12.2064     9.2974  0.0  0.0  ?  ?  ?  ?  ?  .    126  HOH B   H1     1
+ATOM    440 H   H2   . HOH  B ?   126 .    -6.6114    12.5071     9.7134  0.0  0.0  ?  ?  ?  ?  ?  .    126  HOH B   H2     1
+ATOM    441 O   O    . HOH  B ?   127 .   -16.3029    17.3399    13.0238  0.0  0.0  ?  ?  ?  ?  ?  .    127  HOH B    O     1
+ATOM    442 H   H1   . HOH  B ?   127 .   -16.4121    18.1108    12.4670  0.0  0.0  ?  ?  ?  ?  ?  .    127  HOH B   H1     1
+ATOM    443 H   H2   . HOH  B ?   127 .   -15.5971    17.5765    13.6256  0.0  0.0  ?  ?  ?  ?  ?  .    127  HOH B   H2     1
+ATOM    444 O   O    . HOH  B ?   128 .   -17.9400    11.0010    24.0472  0.0  0.0  ?  ?  ?  ?  ?  .    128  HOH B    O     1
+ATOM    445 H   H1   . HOH  B ?   128 .   -17.1050    10.7117    23.6793  0.0  0.0  ?  ?  ?  ?  ?  .    128  HOH B   H1     1
+ATOM    446 H   H2   . HOH  B ?   128 .   -17.6966    11.6019    24.7514  0.0  0.0  ?  ?  ?  ?  ?  .    128  HOH B   H2     1
+ATOM    447 O   O    . HOH  B ?   129 .    -1.2561    -2.3082    13.4249  0.0  0.0  ?  ?  ?  ?  ?  .    129  HOH B    O     1
+ATOM    448 H   H1   . HOH  B ?   129 .    -0.3522    -2.0512    13.6071  0.0  0.0  ?  ?  ?  ?  ?  .    129  HOH B   H1     1
+ATOM    449 H   H2   . HOH  B ?   129 .    -1.2173    -3.2579    13.3115  0.0  0.0  ?  ?  ?  ?  ?  .    129  HOH B   H2     1
+ATOM    450 O   O    . HOH  B ?   130 .   -13.5365     5.8552    11.4599  0.0  0.0  ?  ?  ?  ?  ?  .    130  HOH B    O     1
+ATOM    451 H   H1   . HOH  B ?   130 .   -12.6227     5.5880    11.3604  0.0  0.0  ?  ?  ?  ?  ?  .    130  HOH B   H1     1
+ATOM    452 H   H2   . HOH  B ?   130 .   -14.0077     5.0396    11.6304  0.0  0.0  ?  ?  ?  ?  ?  .    130  HOH B   H2     1
+ATOM    453 O   O    . HOH  B ?   131 .    -4.4717    -0.7611    10.9552  0.0  0.0  ?  ?  ?  ?  ?  .    131  HOH B    O     1
+ATOM    454 H   H1   . HOH  B ?   131 .    -3.5512    -0.8602    11.1983  0.0  0.0  ?  ?  ?  ?  ?  .    131  HOH B   H1     1
+ATOM    455 H   H2   . HOH  B ?   131 .    -4.7441     0.0551    11.3744  0.0  0.0  ?  ?  ?  ?  ?  .    131  HOH B   H2     1
+ATOM    456 O   O    . HOH  B ?   132 .   -13.5913    -1.6128    23.8489  0.0  0.0  ?  ?  ?  ?  ?  .    132  HOH B    O     1
+ATOM    457 H   H1   . HOH  B ?   132 .   -12.6675    -1.8575    23.7941  0.0  0.0  ?  ?  ?  ?  ?  .    132  HOH B   H1     1
+ATOM    458 H   H2   . HOH  B ?   132 .   -14.0015    -2.3306    24.3313  0.0  0.0  ?  ?  ?  ?  ?  .    132  HOH B   H2     1
+ATOM    459 O   O    . HOH  B ?   133 .   -11.3738     8.9231    28.3000  0.0  0.0  ?  ?  ?  ?  ?  .    133  HOH B    O     1
+ATOM    460 H   H1   . HOH  B ?   133 .   -10.7361     8.2136    28.2212  0.0  0.0  ?  ?  ?  ?  ?  .    133  HOH B   H1     1
+ATOM    461 H   H2   . HOH  B ?   133 .   -11.0894     9.4172    29.0688  0.0  0.0  ?  ?  ?  ?  ?  .    133  HOH B   H2     1
+ATOM    462 O   O    . HOH  B ?   134 .   -11.3928     9.5965     8.4573  0.0  0.0  ?  ?  ?  ?  ?  .    134  HOH B    O     1
+ATOM    463 H   H1   . HOH  B ?   134 .   -11.9547     9.1611     9.0982  0.0  0.0  ?  ?  ?  ?  ?  .    134  HOH B   H1     1
+ATOM    464 H   H2   . HOH  B ?   134 .   -11.9346    10.3016     8.1029  0.0  0.0  ?  ?  ?  ?  ?  .    134  HOH B   H2     1
+ATOM    465 O   O    . HOH  B ?   135 .    -5.5876   -10.7732    11.6468  0.0  0.0  ?  ?  ?  ?  ?  .    135  HOH B    O     1
+ATOM    466 H   H1   . HOH  B ?   135 .    -4.6871   -10.9489    11.3741  0.0  0.0  ?  ?  ?  ?  ?  .    135  HOH B   H1     1
+ATOM    467 H   H2   . HOH  B ?   135 .    -6.0963   -10.8164    10.8371  0.0  0.0  ?  ?  ?  ?  ?  .    135  HOH B   H2     1
+ATOM    468 O   O    . HOH  B ?   136 .   -12.1873     6.1319    16.8044  0.0  0.0  ?  ?  ?  ?  ?  .    136  HOH B    O     1
+ATOM    469 H   H1   . HOH  B ?   136 .   -12.0435     7.0764    16.7456  0.0  0.0  ?  ?  ?  ?  ?  .    136  HOH B   H1     1
+ATOM    470 H   H2   . HOH  B ?   136 .   -12.4239     5.9818    17.7197  0.0  0.0  ?  ?  ?  ?  ?  .    136  HOH B   H2     1
+ATOM    471 O   O    . HOH  B ?   137 .    -8.5134    -2.5742     6.7192  0.0  0.0  ?  ?  ?  ?  ?  .    137  HOH B    O     1
+ATOM    472 H   H1   . HOH  B ?   137 .    -8.9542    -1.7334     6.8414  0.0  0.0  ?  ?  ?  ?  ?  .    137  HOH B   H1     1
+ATOM    473 H   H2   . HOH  B ?   137 .    -7.6232    -2.3422     6.4544  0.0  0.0  ?  ?  ?  ?  ?  .    137  HOH B   H2     1
+ATOM    474 O   O    . HOH  B ?   138 .    -6.2216     9.9778    26.1051  0.0  0.0  ?  ?  ?  ?  ?  .    138  HOH B    O     1
+ATOM    475 H   H1   . HOH  B ?   138 .    -6.7170     9.4553    26.7358  0.0  0.0  ?  ?  ?  ?  ?  .    138  HOH B   H1     1
+ATOM    476 H   H2   . HOH  B ?   138 .    -6.7904    10.0297    25.3371  0.0  0.0  ?  ?  ?  ?  ?  .    138  HOH B   H2     1
+ATOM    477 O   O    . HOH  B ?   139 .   -11.9514     3.3999    17.3778  0.0  0.0  ?  ?  ?  ?  ?  .    139  HOH B    O     1
+ATOM    478 H   H1   . HOH  B ?   139 .   -12.8353     3.2643    17.7190  0.0  0.0  ?  ?  ?  ?  ?  .    139  HOH B   H1     1
+ATOM    479 H   H2   . HOH  B ?   139 .   -11.9747     4.2758    16.9923  0.0  0.0  ?  ?  ?  ?  ?  .    139  HOH B   H2     1
+ATOM    480 O   O    . HOH  B ?   140 .     5.2649     4.1309    22.3371  0.0  0.0  ?  ?  ?  ?  ?  .    140  HOH B    O     1
+ATOM    481 H   H1   . HOH  B ?   140 .     6.0027     4.1619    21.7280  0.0  0.0  ?  ?  ?  ?  ?  .    140  HOH B   H1     1
+ATOM    482 H   H2   . HOH  B ?   140 .     5.5731     3.5841    23.0598  0.0  0.0  ?  ?  ?  ?  ?  .    140  HOH B   H2     1
+ATOM    483 O   O    . HOH  B ?   141 .    -5.7223    -6.0089    13.9482  0.0  0.0  ?  ?  ?  ?  ?  .    141  HOH B    O     1
+ATOM    484 H   H1   . HOH  B ?   141 .    -5.1885    -6.7788    13.7520  0.0  0.0  ?  ?  ?  ?  ?  .    141  HOH B   H1     1
+ATOM    485 H   H2   . HOH  B ?   141 .    -5.4110    -5.7128    14.8036  0.0  0.0  ?  ?  ?  ?  ?  .    141  HOH B   H2     1
+ATOM    486 O   O    . HOH  B ?   142 .    -5.2701     7.4355    35.1259  0.0  0.0  ?  ?  ?  ?  ?  .    142  HOH B    O     1
+ATOM    487 H   H1   . HOH  B ?   142 .    -5.4199     8.3804    35.0933  0.0  0.0  ?  ?  ?  ?  ?  .    142  HOH B   H1     1
+ATOM    488 H   H2   . HOH  B ?   142 .    -4.3772     7.3454    35.4588  0.0  0.0  ?  ?  ?  ?  ?  .    142  HOH B   H2     1
+ATOM    489 O   O    . HOH  B ?   143 .   -12.3619     1.5855    34.5282  0.0  0.0  ?  ?  ?  ?  ?  .    143  HOH B    O     1
+ATOM    490 H   H1   . HOH  B ?   143 .   -12.1519     0.9117    35.1749  0.0  0.0  ?  ?  ?  ?  ?  .    143  HOH B   H1     1
+ATOM    491 H   H2   . HOH  B ?   143 .   -11.6832     2.2502    34.6452  0.0  0.0  ?  ?  ?  ?  ?  .    143  HOH B   H2     1
+ATOM    492 O   O    . HOH  B ?   144 .    -2.5762     7.3115    35.8785  0.0  0.0  ?  ?  ?  ?  ?  .    144  HOH B    O     1
+ATOM    493 H   H1   . HOH  B ?   144 .    -2.0015     6.6173    35.5560  0.0  0.0  ?  ?  ?  ?  ?  .    144  HOH B   H1     1
+ATOM    494 H   H2   . HOH  B ?   144 .    -1.9920     8.0535    36.0346  0.0  0.0  ?  ?  ?  ?  ?  .    144  HOH B   H2     1
+ATOM    495 O   O    . HOH  B ?   145 .     7.1501     1.8508    19.0159  0.0  0.0  ?  ?  ?  ?  ?  .    145  HOH B    O     1
+ATOM    496 H   H1   . HOH  B ?   145 .     6.7226     0.9944    19.0082  0.0  0.0  ?  ?  ?  ?  ?  .    145  HOH B   H1     1
+ATOM    497 H   H2   . HOH  B ?   145 .     8.0695     1.6617    18.8283  0.0  0.0  ?  ?  ?  ?  ?  .    145  HOH B   H2     1
+ATOM    498 O   O    . HOH  B ?   146 .    -1.0160     0.2509    16.8406  0.0  0.0  ?  ?  ?  ?  ?  .    146  HOH B    O     1
+ATOM    499 H   H1   . HOH  B ?   146 .    -0.1779     0.6318    16.5783  0.0  0.0  ?  ?  ?  ?  ?  .    146  HOH B   H1     1
+ATOM    500 H   H2   . HOH  B ?   146 .    -1.6414     0.5792    16.1946  0.0  0.0  ?  ?  ?  ?  ?  .    146  HOH B   H2     1
+ATOM    501 O   O    . HOH  B ?   147 .    -6.8065     1.4459    13.8845  0.0  0.0  ?  ?  ?  ?  ?  .    147  HOH B    O     1
+ATOM    502 H   H1   . HOH  B ?   147 .    -7.4985     1.7316    14.4810  0.0  0.0  ?  ?  ?  ?  ?  .    147  HOH B   H1     1
+ATOM    503 H   H2   . HOH  B ?   147 .    -6.9269     0.4990    13.8133  0.0  0.0  ?  ?  ?  ?  ?  .    147  HOH B   H2     1
+ATOM    504 O   O    . HOH  B ?   148 .   -17.0251   -11.4279    16.9106  0.0  0.0  ?  ?  ?  ?  ?  .    148  HOH B    O     1
+ATOM    505 H   H1   . HOH  B ?   148 .   -16.2568   -10.9149    16.6597  0.0  0.0  ?  ?  ?  ?  ?  .    148  HOH B   H1     1
+ATOM    506 H   H2   . HOH  B ?   148 .   -17.7527   -10.8075    16.8666  0.0  0.0  ?  ?  ?  ?  ?  .    148  HOH B   H2     1
+ATOM    507 O   O    . HOH  B ?   149 .   -16.9861     4.3519    15.0453  0.0  0.0  ?  ?  ?  ?  ?  .    149  HOH B    O     1
+ATOM    508 H   H1   . HOH  B ?   149 .   -16.9921     3.9238    14.1892  0.0  0.0  ?  ?  ?  ?  ?  .    149  HOH B   H1     1
+ATOM    509 H   H2   . HOH  B ?   149 .   -17.8893     4.2828    15.3545  0.0  0.0  ?  ?  ?  ?  ?  .    149  HOH B   H2     1
+ATOM    510 O   O    . HOH  B ?   150 .    -6.8623    -1.9239    21.7665  0.0  0.0  ?  ?  ?  ?  ?  .    150  HOH B    O     1
+ATOM    511 H   H1   . HOH  B ?   150 .    -6.7333    -1.2420    21.1074  0.0  0.0  ?  ?  ?  ?  ?  .    150  HOH B   H1     1
+ATOM    512 H   H2   . HOH  B ?   150 .    -6.3686    -2.6742    21.4355  0.0  0.0  ?  ?  ?  ?  ?  .    150  HOH B   H2     1
+ATOM    513 O   O    . HOH  B ?   151 .     9.0203    -3.7758    21.5689  0.0  0.0  ?  ?  ?  ?  ?  .    151  HOH B    O     1
+ATOM    514 H   H1   . HOH  B ?   151 .     8.4321    -4.0835    20.8793  0.0  0.0  ?  ?  ?  ?  ?  .    151  HOH B   H1     1
+ATOM    515 H   H2   . HOH  B ?   151 .     8.6341    -2.9510    21.8634  0.0  0.0  ?  ?  ?  ?  ?  .    151  HOH B   H2     1
+ATOM    516 O   O    . HOH  B ?   152 .   -13.5256     0.5157    27.9631  0.0  0.0  ?  ?  ?  ?  ?  .    152  HOH B    O     1
+ATOM    517 H   H1   . HOH  B ?   152 .   -13.9276     0.5845    27.0972  0.0  0.0  ?  ?  ?  ?  ?  .    152  HOH B   H1     1
+ATOM    518 H   H2   . HOH  B ?   152 .   -12.6613     0.9136    27.8587  0.0  0.0  ?  ?  ?  ?  ?  .    152  HOH B   H2     1
+ATOM    519 O   O    . HOH  B ?   153 .   -17.6232    -8.0582    22.3931  0.0  0.0  ?  ?  ?  ?  ?  .    153  HOH B    O     1
+ATOM    520 H   H1   . HOH  B ?   153 .   -17.8345    -8.3608    21.5099  0.0  0.0  ?  ?  ?  ?  ?  .    153  HOH B   H1     1
+ATOM    521 H   H2   . HOH  B ?   153 .   -16.8259    -7.5396    22.2848  0.0  0.0  ?  ?  ?  ?  ?  .    153  HOH B   H2     1
+ATOM    522 O   O    . HOH  B ?   154 .     0.0033   -10.6133    20.2948  0.0  0.0  ?  ?  ?  ?  ?  .    154  HOH B    O     1
+ATOM    523 H   H1   . HOH  B ?   154 .     0.8950   -10.9441    20.4027  0.0  0.0  ?  ?  ?  ?  ?  .    154  HOH B   H1     1
+ATOM    524 H   H2   . HOH  B ?   154 .    -0.0024    -9.7802    20.7662  0.0  0.0  ?  ?  ?  ?  ?  .    154  HOH B   H2     1
+ATOM    525 O   O    . HOH  B ?   155 .    -7.8980     7.1374    11.3037  0.0  0.0  ?  ?  ?  ?  ?  .    155  HOH B    O     1
+ATOM    526 H   H1   . HOH  B ?   155 .    -8.2322     6.6976    12.0855  0.0  0.0  ?  ?  ?  ?  ?  .    155  HOH B   H1     1
+ATOM    527 H   H2   . HOH  B ?   155 .    -6.9472     7.0452    11.3645  0.0  0.0  ?  ?  ?  ?  ?  .    155  HOH B   H2     1
+ATOM    528 O   O    . HOH  B ?   156 .    -8.6854     2.0907    15.7628  0.0  0.0  ?  ?  ?  ?  ?  .    156  HOH B    O     1
+ATOM    529 H   H1   . HOH  B ?   156 .    -8.5372     1.5306    16.5248  0.0  0.0  ?  ?  ?  ?  ?  .    156  HOH B   H1     1
+ATOM    530 H   H2   . HOH  B ?   156 .    -8.8207     2.9643    16.1298  0.0  0.0  ?  ?  ?  ?  ?  .    156  HOH B   H2     1
+ATOM    531 O   O    . HOH  B ?   157 .   -14.7099     5.7625     8.1920  0.0  0.0  ?  ?  ?  ?  ?  .    157  HOH B    O     1
+ATOM    532 H   H1   . HOH  B ?   157 .   -13.8534     5.3722     8.3656  0.0  0.0  ?  ?  ?  ?  ?  .    157  HOH B   H1     1
+ATOM    533 H   H2   . HOH  B ?   157 .   -14.5634     6.3390     7.4420  0.0  0.0  ?  ?  ?  ?  ?  .    157  HOH B   H2     1
+ATOM    534 O   O    . HOH  B ?   158 .   -14.8198    -9.6580    16.6903  0.0  0.0  ?  ?  ?  ?  ?  .    158  HOH B    O     1
+ATOM    535 H   H1   . HOH  B ?   158 .   -13.9349    -9.9384    16.4569  0.0  0.0  ?  ?  ?  ?  ?  .    158  HOH B   H1     1
+ATOM    536 H   H2   . HOH  B ?   158 .   -14.7279    -9.2751    17.5628  0.0  0.0  ?  ?  ?  ?  ?  .    158  HOH B   H2     1
+ATOM    537 O   O    . HOH  B ?   159 .    -6.6016    -2.9702    16.5094  0.0  0.0  ?  ?  ?  ?  ?  .    159  HOH B    O     1
+ATOM    538 H   H1   . HOH  B ?   159 .    -7.3012    -2.9576    15.8562  0.0  0.0  ?  ?  ?  ?  ?  .    159  HOH B   H1     1
+ATOM    539 H   H2   . HOH  B ?   159 .    -6.0561    -3.7170    16.2625  0.0  0.0  ?  ?  ?  ?  ?  .    159  HOH B   H2     1
+ATOM    540 O   O    . HOH  B ?   160 .    -1.3259    -5.5649     6.9258  0.0  0.0  ?  ?  ?  ?  ?  .    160  HOH B    O     1
+ATOM    541 H   H1   . HOH  B ?   160 .    -2.1925    -5.2288     7.1540  0.0  0.0  ?  ?  ?  ?  ?  .    160  HOH B   H1     1
+ATOM    542 H   H2   . HOH  B ?   160 .    -0.7160    -4.9890     7.3868  0.0  0.0  ?  ?  ?  ?  ?  .    160  HOH B   H2     1
+ATOM    543 O   O    . HOH  B ?   161 .   -13.0723     0.2793    10.8351  0.0  0.0  ?  ?  ?  ?  ?  .    161  HOH B    O     1
+ATOM    544 H   H1   . HOH  B ?   161 .   -13.7740     0.3978    10.1950  0.0  0.0  ?  ?  ?  ?  ?  .    161  HOH B   H1     1
+ATOM    545 H   H2   . HOH  B ?   161 .   -12.5935     1.1081    10.8225  0.0  0.0  ?  ?  ?  ?  ?  .    161  HOH B   H2     1
+ATOM    546 O   O    . HOH  B ?   162 .    -4.6377    -1.1910    17.1468  0.0  0.0  ?  ?  ?  ?  ?  .    162  HOH B    O     1
+ATOM    547 H   H1   . HOH  B ?   162 .    -5.3516    -1.8045    16.9728  0.0  0.0  ?  ?  ?  ?  ?  .    162  HOH B   H1     1
+ATOM    548 H   H2   . HOH  B ?   162 .    -4.1728    -1.1211    16.3130  0.0  0.0  ?  ?  ?  ?  ?  .    162  HOH B   H2     1
+ATOM    549 O   O    . HOH  B ?   163 .    -8.3433     0.1240     9.5514  0.0  0.0  ?  ?  ?  ?  ?  .    163  HOH B    O     1
+ATOM    550 H   H1   . HOH  B ?   163 .    -8.8379     0.1476    10.3705  0.0  0.0  ?  ?  ?  ?  ?  .    163  HOH B   H1     1
+ATOM    551 H   H2   . HOH  B ?   163 .    -7.7741    -0.6409     9.6367  0.0  0.0  ?  ?  ?  ?  ?  .    163  HOH B   H2     1
+ATOM    552 O   O    . HOH  B ?   164 .    -9.8463     6.2281    19.2819  0.0  0.0  ?  ?  ?  ?  ?  .    164  HOH B    O     1
+ATOM    553 H   H1   . HOH  B ?   164 .   -10.7885     6.0647    19.3247  0.0  0.0  ?  ?  ?  ?  ?  .    164  HOH B   H1     1
+ATOM    554 H   H2   . HOH  B ?   164 .    -9.5949     6.4209    20.1851  0.0  0.0  ?  ?  ?  ?  ?  .    164  HOH B   H2     1
+ATOM    555 O   O    . HOH  B ?   165 .   -13.4391    -6.9046    13.1868  0.0  0.0  ?  ?  ?  ?  ?  .    165  HOH B    O     1
+ATOM    556 H   H1   . HOH  B ?   165 .   -12.8877    -6.8200    13.9646  0.0  0.0  ?  ?  ?  ?  ?  .    165  HOH B   H1     1
+ATOM    557 H   H2   . HOH  B ?   165 .   -13.4390    -6.0306    12.7964  0.0  0.0  ?  ?  ?  ?  ?  .    165  HOH B   H2     1
+ATOM    558 O   O    . HOH  B ?   166 .    -1.7717    -1.0313    31.0078  0.0  0.0  ?  ?  ?  ?  ?  .    166  HOH B    O     1
+ATOM    559 H   H1   . HOH  B ?   166 .    -2.1945    -1.8826    30.8945  0.0  0.0  ?  ?  ?  ?  ?  .    166  HOH B   H1     1
+ATOM    560 H   H2   . HOH  B ?   166 .    -1.0090    -1.0634    30.4303  0.0  0.0  ?  ?  ?  ?  ?  .    166  HOH B   H2     1
+ATOM    561 O   O    . HOH  B ?   167 .     0.1828     4.6602     7.8866  0.0  0.0  ?  ?  ?  ?  ?  .    167  HOH B    O     1
+ATOM    562 H   H1   . HOH  B ?   167 .     0.4913     5.5298     8.1415  0.0  0.0  ?  ?  ?  ?  ?  .    167  HOH B   H1     1
+ATOM    563 H   H2   . HOH  B ?   167 .    -0.4884     4.4444     8.5340  0.0  0.0  ?  ?  ?  ?  ?  .    167  HOH B   H2     1
+ATOM    564 O   O    . HOH  B ?   168 .     6.3636     2.3399    24.1937  0.0  0.0  ?  ?  ?  ?  ?  .    168  HOH B    O     1
+ATOM    565 H   H1   . HOH  B ?   168 .     6.7509     1.9601    24.9824  0.0  0.0  ?  ?  ?  ?  ?  .    168  HOH B   H1     1
+ATOM    566 H   H2   . HOH  B ?   168 .     5.7029     1.7035    23.9204  0.0  0.0  ?  ?  ?  ?  ?  .    168  HOH B   H2     1
+ATOM    567 O   O    . HOH  B ?   169 .     8.5528     1.1884    16.1026  0.0  0.0  ?  ?  ?  ?  ?  .    169  HOH B    O     1
+ATOM    568 H   H1   . HOH  B ?   169 .     8.9842     1.0580    16.9471  0.0  0.0  ?  ?  ?  ?  ?  .    169  HOH B   H1     1
+ATOM    569 H   H2   . HOH  B ?   169 .     9.1088     1.8181    15.6438  0.0  0.0  ?  ?  ?  ?  ?  .    169  HOH B   H2     1
+ATOM    570 O   O    . HOH  B ?   170 .    -4.5042    15.5135    15.4021  0.0  0.0  ?  ?  ?  ?  ?  .    170  HOH B    O     1
+ATOM    571 H   H1   . HOH  B ?   170 .    -4.5861    15.7288    16.3311  0.0  0.0  ?  ?  ?  ?  ?  .    170  HOH B   H1     1
+ATOM    572 H   H2   . HOH  B ?   170 .    -4.5215    14.5568    15.3750  0.0  0.0  ?  ?  ?  ?  ?  .    170  HOH B   H2     1
+ATOM    573 O   O    . HOH  B ?   171 .   -13.5206    -2.9107    16.4757  0.0  0.0  ?  ?  ?  ?  ?  .    171  HOH B    O     1
+ATOM    574 H   H1   . HOH  B ?   171 .   -13.9398    -2.9591    17.3349  0.0  0.0  ?  ?  ?  ?  ?  .    171  HOH B   H1     1
+ATOM    575 H   H2   . HOH  B ?   171 .   -13.9790    -3.5645    15.9479  0.0  0.0  ?  ?  ?  ?  ?  .    171  HOH B   H2     1
+ATOM    576 O   O    . HOH  B ?   172 .    -1.6796    -0.7333    11.2491  0.0  0.0  ?  ?  ?  ?  ?  .    172  HOH B    O     1
+ATOM    577 H   H1   . HOH  B ?   172 .    -1.3211     0.0317    11.6990  0.0  0.0  ?  ?  ?  ?  ?  .    172  HOH B   H1     1
+ATOM    578 H   H2   . HOH  B ?   172 .    -1.5823    -1.4488    11.8775  0.0  0.0  ?  ?  ?  ?  ?  .    172  HOH B   H2     1
+ATOM    579 O   O    . HOH  B ?   173 .    -6.4109    -0.8155    19.2823  0.0  0.0  ?  ?  ?  ?  ?  .    173  HOH B    O     1
+ATOM    580 H   H1   . HOH  B ?   173 .    -5.7361    -0.8324    18.6037  0.0  0.0  ?  ?  ?  ?  ?  .    173  HOH B   H1     1
+ATOM    581 H   H2   . HOH  B ?   173 .    -6.9089    -1.6215    19.1457  0.0  0.0  ?  ?  ?  ?  ?  .    173  HOH B   H2     1
+ATOM    582 O   O    . HOH  B ?   174 .   -14.5575     9.1275    16.4533  0.0  0.0  ?  ?  ?  ?  ?  .    174  HOH B    O     1
+ATOM    583 H   H1   . HOH  B ?   174 .   -15.2285     9.7284    16.7773  0.0  0.0  ?  ?  ?  ?  ?  .    174  HOH B   H1     1
+ATOM    584 H   H2   . HOH  B ?   174 .   -15.0442     8.3515    16.1755  0.0  0.0  ?  ?  ?  ?  ?  .    174  HOH B   H2     1
+ATOM    585 O   O    . HOH  B ?   175 .    -9.5783    -5.4672    17.3582  0.0  0.0  ?  ?  ?  ?  ?  .    175  HOH B    O     1
+ATOM    586 H   H1   . HOH  B ?   175 .    -9.1769    -5.6452    16.5077  0.0  0.0  ?  ?  ?  ?  ?  .    175  HOH B   H1     1
+ATOM    587 H   H2   . HOH  B ?   175 .    -8.8895    -5.6609    17.9940  0.0  0.0  ?  ?  ?  ?  ?  .    175  HOH B   H2     1
+ATOM    588 O   O    . HOH  B ?   176 .   -12.4511    11.3041    18.8131  0.0  0.0  ?  ?  ?  ?  ?  .    176  HOH B    O     1
+ATOM    589 H   H1   . HOH  B ?   176 .   -11.8355    11.9627    18.4916  0.0  0.0  ?  ?  ?  ?  ?  .    176  HOH B   H1     1
+ATOM    590 H   H2   . HOH  B ?   176 .   -13.2632    11.7879    18.9638  0.0  0.0  ?  ?  ?  ?  ?  .    176  HOH B   H2     1
+ATOM    591 O   O    . HOH  B ?   177 .   -11.8924     2.8107    10.9852  0.0  0.0  ?  ?  ?  ?  ?  .    177  HOH B    O     1
+ATOM    592 H   H1   . HOH  B ?   177 .   -11.3511     3.5999    10.9634  0.0  0.0  ?  ?  ?  ?  ?  .    177  HOH B   H1     1
+ATOM    593 H   H2   . HOH  B ?   177 .   -12.1145     2.6976    11.9093  0.0  0.0  ?  ?  ?  ?  ?  .    177  HOH B   H2     1
+ATOM    594 O   O    . HOH  B ?   178 .   -11.9776     8.9390    17.3146  0.0  0.0  ?  ?  ?  ?  ?  .    178  HOH B    O     1
+ATOM    595 H   H1   . HOH  B ?   178 .   -12.8650     8.9098    16.9568  0.0  0.0  ?  ?  ?  ?  ?  .    178  HOH B   H1     1
+ATOM    596 H   H2   . HOH  B ?   178 .   -11.9855     9.6845    17.9150  0.0  0.0  ?  ?  ?  ?  ?  .    178  HOH B   H2     1
+ATOM    597 O   O    . HOH  B ?   179 .   -12.4642    18.6383    11.3941  0.0  0.0  ?  ?  ?  ?  ?  .    179  HOH B    O     1
+ATOM    598 H   H1   . HOH  B ?   179 .   -11.7286    19.1095    11.0028  0.0  0.0  ?  ?  ?  ?  ?  .    179  HOH B   H1     1
+ATOM    599 H   H2   . HOH  B ?   179 .   -12.4194    18.8543    12.3255  0.0  0.0  ?  ?  ?  ?  ?  .    179  HOH B   H2     1
+ATOM    600 O   O    . HOH  B ?   180 .   -15.9534    16.4924    16.9902  0.0  0.0  ?  ?  ?  ?  ?  .    180  HOH B    O     1
+ATOM    601 H   H1   . HOH  B ?   180 .   -15.0217    16.3194    16.8557  0.0  0.0  ?  ?  ?  ?  ?  .    180  HOH B   H1     1
+ATOM    602 H   H2   . HOH  B ?   180 .   -16.0203    17.4472    17.0063  0.0  0.0  ?  ?  ?  ?  ?  .    180  HOH B   H2     1
+ATOM    603 O   O    . HOH  B ?   181 .    -1.1402    -4.9828    13.1869  0.0  0.0  ?  ?  ?  ?  ?  .    181  HOH B    O     1
+ATOM    604 H   H1   . HOH  B ?   181 .    -0.2056    -5.1865    13.2208  0.0  0.0  ?  ?  ?  ?  ?  .    181  HOH B   H1     1
+ATOM    605 H   H2   . HOH  B ?   181 .    -1.4773    -5.5209    12.4706  0.0  0.0  ?  ?  ?  ?  ?  .    181  HOH B   H2     1
+ATOM    606 O   O    . HOH  B ?   182 .     4.0153    -4.2490    15.9443  0.0  0.0  ?  ?  ?  ?  ?  .    182  HOH B    O     1
+ATOM    607 H   H1   . HOH  B ?   182 .     4.0074    -5.1634    15.6612  0.0  0.0  ?  ?  ?  ?  ?  .    182  HOH B   H1     1
+ATOM    608 H   H2   . HOH  B ?   182 .     4.7140    -3.8446    15.4300  0.0  0.0  ?  ?  ?  ?  ?  .    182  HOH B   H2     1
+ATOM    609 O   O    . HOH  B ?   183 .   -10.7089     0.7210    14.4531  0.0  0.0  ?  ?  ?  ?  ?  .    183  HOH B    O     1
+ATOM    610 H   H1   . HOH  B ?   183 .   -10.0473     1.2104    14.9420  0.0  0.0  ?  ?  ?  ?  ?  .    183  HOH B   H1     1
+ATOM    611 H   H2   . HOH  B ?   183 .   -10.9260    -0.0201    15.0189  0.0  0.0  ?  ?  ?  ?  ?  .    183  HOH B   H2     1
+ATOM    612 O   O    . HOH  B ?   184 .    -4.1640    -8.4846    25.3428  0.0  0.0  ?  ?  ?  ?  ?  .    184  HOH B    O     1
+ATOM    613 H   H1   . HOH  B ?   184 .    -3.3720    -7.9583    25.4527  0.0  0.0  ?  ?  ?  ?  ?  .    184  HOH B   H1     1
+ATOM    614 H   H2   . HOH  B ?   184 .    -4.5311    -8.5526    26.2241  0.0  0.0  ?  ?  ?  ?  ?  .    184  HOH B   H2     1
+ATOM    615 O   O    . HOH  B ?   185 .    -7.5544    -3.4138    29.9712  0.0  0.0  ?  ?  ?  ?  ?  .    185  HOH B    O     1
+ATOM    616 H   H1   . HOH  B ?   185 .    -7.4103    -3.9635    30.7415  0.0  0.0  ?  ?  ?  ?  ?  .    185  HOH B   H1     1
+ATOM    617 H   H2   . HOH  B ?   185 .    -7.8030    -2.5611    30.3281  0.0  0.0  ?  ?  ?  ?  ?  .    185  HOH B   H2     1
+ATOM    618 O   O    . HOH  B ?   186 .    -3.0129    -1.8366    23.1808  0.0  0.0  ?  ?  ?  ?  ?  .    186  HOH B    O     1
+ATOM    619 H   H1   . HOH  B ?   186 .    -3.6737    -2.0409    23.8425  0.0  0.0  ?  ?  ?  ?  ?  .    186  HOH B   H1     1
+ATOM    620 H   H2   . HOH  B ?   186 .    -2.2833    -2.4230    23.3813  0.0  0.0  ?  ?  ?  ?  ?  .    186  HOH B   H2     1
+ATOM    621 O   O    . HOH  B ?   187 .   -11.7693    -1.8104     9.4121  0.0  0.0  ?  ?  ?  ?  ?  .    187  HOH B    O     1
+ATOM    622 H   H1   . HOH  B ?   187 .   -10.8754    -2.1309     9.5318  0.0  0.0  ?  ?  ?  ?  ?  .    187  HOH B   H1     1
+ATOM    623 H   H2   . HOH  B ?   187 .   -11.8889    -1.1665    10.1102  0.0  0.0  ?  ?  ?  ?  ?  .    187  HOH B   H2     1
+ATOM    624 O   O    . HOH  B ?   188 .   -12.9314    -2.2693    33.5626  0.0  0.0  ?  ?  ?  ?  ?  .    188  HOH B    O     1
+ATOM    625 H   H1   . HOH  B ?   188 .   -13.4856    -1.9911    34.2918  0.0  0.0  ?  ?  ?  ?  ?  .    188  HOH B   H1     1
+ATOM    626 H   H2   . HOH  B ?   188 .   -12.8738    -1.4989    32.9974  0.0  0.0  ?  ?  ?  ?  ?  .    188  HOH B   H2     1
+ATOM    627 O   O    . HOH  B ?   189 .    -6.6831    -2.3628    24.4388  0.0  0.0  ?  ?  ?  ?  ?  .    189  HOH B    O     1
+ATOM    628 H   H1   . HOH  B ?   189 .    -7.5287    -2.1351    24.8254  0.0  0.0  ?  ?  ?  ?  ?  .    189  HOH B   H1     1
+ATOM    629 H   H2   . HOH  B ?   189 .    -6.7388    -2.0471    23.5368  0.0  0.0  ?  ?  ?  ?  ?  .    189  HOH B   H2     1
+ATOM    630 O   O    . HOH  B ?   190 .     6.9488     1.8645    13.0940  0.0  0.0  ?  ?  ?  ?  ?  .    190  HOH B    O     1
+ATOM    631 H   H1   . HOH  B ?   190 .     6.5196     1.6114    13.9113  0.0  0.0  ?  ?  ?  ?  ?  .    190  HOH B   H1     1
+ATOM    632 H   H2   . HOH  B ?   190 .     7.3636     2.7044    13.2908  0.0  0.0  ?  ?  ?  ?  ?  .    190  HOH B   H2     1
+ATOM    633 O   O    . HOH  B ?   191 .   -14.2101    -2.1672    28.6602  0.0  0.0  ?  ?  ?  ?  ?  .    191  HOH B    O     1
+ATOM    634 H   H1   . HOH  B ?   191 .   -14.9939    -1.9029    29.1419  0.0  0.0  ?  ?  ?  ?  ?  .    191  HOH B   H1     1
+ATOM    635 H   H2   . HOH  B ?   191 .   -13.8799    -1.3554    28.2751  0.0  0.0  ?  ?  ?  ?  ?  .    191  HOH B   H2     1
+ATOM    636 O   O    . HOH  B ?   192 .   -15.2748    -4.9485    11.4629  0.0  0.0  ?  ?  ?  ?  ?  .    192  HOH B    O     1
+ATOM    637 H   H1   . HOH  B ?   192 .   -14.4331    -4.5079    11.5795  0.0  0.0  ?  ?  ?  ?  ?  .    192  HOH B   H1     1
+ATOM    638 H   H2   . HOH  B ?   192 .   -15.8516    -4.5385    12.1075  0.0  0.0  ?  ?  ?  ?  ?  .    192  HOH B   H2     1
+ATOM    639 O   O    . HOH  B ?   193 .     1.6075     9.6964    28.4290  0.0  0.0  ?  ?  ?  ?  ?  .    193  HOH B    O     1
+ATOM    640 H   H1   . HOH  B ?   193 .     1.8191    10.6248    28.5268  0.0  0.0  ?  ?  ?  ?  ?  .    193  HOH B   H1     1
+ATOM    641 H   H2   . HOH  B ?   193 .     0.7324     9.6893    28.0411  0.0  0.0  ?  ?  ?  ?  ?  .    193  HOH B   H2     1
+ATOM    642 O   O    . HOH  B ?   194 .    -3.8611     0.5601    30.2065  0.0  0.0  ?  ?  ?  ?  ?  .    194  HOH B    O     1
+ATOM    643 H   H1   . HOH  B ?   194 .    -3.0050     0.1717    30.3871  0.0  0.0  ?  ?  ?  ?  ?  .    194  HOH B   H1     1
+ATOM    644 H   H2   . HOH  B ?   194 .    -4.4694     0.0665    30.7566  0.0  0.0  ?  ?  ?  ?  ?  .    194  HOH B   H2     1
+ATOM    645 O   O    . HOH  B ?   195 .     3.3445    -0.8257     9.5459  0.0  0.0  ?  ?  ?  ?  ?  .    195  HOH B    O     1
+ATOM    646 H   H1   . HOH  B ?   195 .     2.7822    -0.0565     9.4547  0.0  0.0  ?  ?  ?  ?  ?  .    195  HOH B   H1     1
+ATOM    647 H   H2   . HOH  B ?   195 .     4.2293    -0.4962     9.3882  0.0  0.0  ?  ?  ?  ?  ?  .    195  HOH B   H2     1
+ATOM    648 O   O    . HOH  B ?   196 .   -12.7150    14.4418    30.9844  0.0  0.0  ?  ?  ?  ?  ?  .    196  HOH B    O     1
+ATOM    649 H   H1   . HOH  B ?   196 .   -12.0288    14.6336    30.3451  0.0  0.0  ?  ?  ?  ?  ?  .    196  HOH B   H1     1
+ATOM    650 H   H2   . HOH  B ?   196 .   -13.5022    14.3040    30.4574  0.0  0.0  ?  ?  ?  ?  ?  .    196  HOH B   H2     1
+ATOM    651 O   O    . HOH  B ?   197 .    -4.9265     3.0009    30.6600  0.0  0.0  ?  ?  ?  ?  ?  .    197  HOH B    O     1
+ATOM    652 H   H1   . HOH  B ?   197 .    -4.3838     3.4109    31.3335  0.0  0.0  ?  ?  ?  ?  ?  .    197  HOH B   H1     1
+ATOM    653 H   H2   . HOH  B ?   197 .    -4.4576     2.1989    30.4294  0.0  0.0  ?  ?  ?  ?  ?  .    197  HOH B   H2     1
+ATOM    654 O   O    . HOH  B ?   198 .    -2.8810    -2.3763    20.5334  0.0  0.0  ?  ?  ?  ?  ?  .    198  HOH B    O     1
+ATOM    655 H   H1   . HOH  B ?   198 .    -2.9116    -1.5603    20.0340  0.0  0.0  ?  ?  ?  ?  ?  .    198  HOH B   H1     1
+ATOM    656 H   H2   . HOH  B ?   198 .    -2.9421    -2.1004    21.4479  0.0  0.0  ?  ?  ?  ?  ?  .    198  HOH B   H2     1
+ATOM    657 O   O    . HOH  B ?   199 .    -2.3178    -6.5593    11.1185  0.0  0.0  ?  ?  ?  ?  ?  .    199  HOH B    O     1
+ATOM    658 H   H1   . HOH  B ?   199 .    -2.1468    -7.4129    11.5165  0.0  0.0  ?  ?  ?  ?  ?  .    199  HOH B   H1     1
+ATOM    659 H   H2   . HOH  B ?   199 .    -2.6174    -6.7633    10.2326  0.0  0.0  ?  ?  ?  ?  ?  .    199  HOH B   H2     1
+ATOM    660 O   O    . HOH  B ?   200 .    -7.2881     1.5656    30.4071  0.0  0.0  ?  ?  ?  ?  ?  .    200  HOH B    O     1
+ATOM    661 H   H1   . HOH  B ?   200 .    -6.4451     2.0187    30.4263  0.0  0.0  ?  ?  ?  ?  ?  .    200  HOH B   H1     1
+ATOM    662 H   H2   . HOH  B ?   200 .    -7.9368     2.2676    30.3562  0.0  0.0  ?  ?  ?  ?  ?  .    200  HOH B   H2     1
+ATOM    663 O   O    . HOH  B ?   201 .   -10.6682    -6.4461    23.5406  0.0  0.0  ?  ?  ?  ?  ?  .    201  HOH B    O     1
+ATOM    664 H   H1   . HOH  B ?   201 .   -11.6088    -6.5382    23.3889  0.0  0.0  ?  ?  ?  ?  ?  .    201  HOH B   H1     1
+ATOM    665 H   H2   . HOH  B ?   201 .   -10.5354    -6.7726    24.4305  0.0  0.0  ?  ?  ?  ?  ?  .    201  HOH B   H2     1
+ATOM    666 O   O    . HOH  B ?   202 .   -10.0869    -1.3757    18.8900  0.0  0.0  ?  ?  ?  ?  ?  .    202  HOH B    O     1
+ATOM    667 H   H1   . HOH  B ?   202 .    -9.4612    -2.0833    18.7352  0.0  0.0  ?  ?  ?  ?  ?  .    202  HOH B   H1     1
+ATOM    668 H   H2   . HOH  B ?   202 .   -10.2154    -1.3721    19.8385  0.0  0.0  ?  ?  ?  ?  ?  .    202  HOH B   H2     1
+ATOM    669 O   O    . HOH  B ?   203 .    -8.2344    -0.9516    31.2000  0.0  0.0  ?  ?  ?  ?  ?  .    203  HOH B    O     1
+ATOM    670 H   H1   . HOH  B ?   203 .    -8.0043    -0.0906    30.8509  0.0  0.0  ?  ?  ?  ?  ?  .    203  HOH B   H1     1
+ATOM    671 H   H2   . HOH  B ?   203 .    -9.1739    -1.0338    31.0362  0.0  0.0  ?  ?  ?  ?  ?  .    203  HOH B   H2     1
+ATOM    672 O   O    . HOH  B ?   204 .     8.2142    -4.3027     7.5165  0.0  0.0  ?  ?  ?  ?  ?  .    204  HOH B    O     1
+ATOM    673 H   H1   . HOH  B ?   204 .     8.8016    -5.0257     7.7368  0.0  0.0  ?  ?  ?  ?  ?  .    204  HOH B   H1     1
+ATOM    674 H   H2   . HOH  B ?   204 .     8.2803    -4.2212     6.5650  0.0  0.0  ?  ?  ?  ?  ?  .    204  HOH B   H2     1
+ATOM    675 O   O    . HOH  B ?   205 .    -7.2696    -4.7855    32.4135  0.0  0.0  ?  ?  ?  ?  ?  .    205  HOH B    O     1
+ATOM    676 H   H1   . HOH  B ?   205 .    -7.7895    -4.1873    32.9503  0.0  0.0  ?  ?  ?  ?  ?  .    205  HOH B   H1     1
+ATOM    677 H   H2   . HOH  B ?   205 .    -7.8862    -5.4684    32.1495  0.0  0.0  ?  ?  ?  ?  ?  .    205  HOH B   H2     1
+ATOM    678 O   O    . HOH  B ?   206 .     1.8966    -1.0367    36.2962  0.0  0.0  ?  ?  ?  ?  ?  .    206  HOH B    O     1
+ATOM    679 H   H1   . HOH  B ?   206 .     2.7350    -1.3239    36.6579  0.0  0.0  ?  ?  ?  ?  ?  .    206  HOH B   H1     1
+ATOM    680 H   H2   . HOH  B ?   206 .     1.3702    -1.8347    36.2476  0.0  0.0  ?  ?  ?  ?  ?  .    206  HOH B   H2     1
+ATOM    681 O   O    . HOH  B ?   207 .    -1.7785    -7.0676    25.5568  0.0  0.0  ?  ?  ?  ?  ?  .    207  HOH B    O     1
+ATOM    682 H   H1   . HOH  B ?   207 .    -1.0294    -7.3418    25.0278  0.0  0.0  ?  ?  ?  ?  ?  .    207  HOH B   H1     1
+ATOM    683 H   H2   . HOH  B ?   207 .    -1.6853    -6.1178    25.6306  0.0  0.0  ?  ?  ?  ?  ?  .    207  HOH B   H2     1
+ATOM    684 O   O    . HOH  B ?   208 .    -3.9945     8.0139    30.9893  0.0  0.0  ?  ?  ?  ?  ?  .    208  HOH B    O     1
+ATOM    685 H   H1   . HOH  B ?   208 .    -4.3882     7.4084    31.6175  0.0  0.0  ?  ?  ?  ?  ?  .    208  HOH B   H1     1
+ATOM    686 H   H2   . HOH  B ?   208 .    -3.0535     7.9515    31.1533  0.0  0.0  ?  ?  ?  ?  ?  .    208  HOH B   H2     1
+ATOM    687 O   O    . HOH  B ?   209 .     1.2291    -2.1879    20.4007  0.0  0.0  ?  ?  ?  ?  ?  .    209  HOH B    O     1
+ATOM    688 H   H1   . HOH  B ?   209 .     0.5256    -2.7284    20.0411  0.0  0.0  ?  ?  ?  ?  ?  .    209  HOH B   H1     1
+ATOM    689 H   H2   . HOH  B ?   209 .     1.2889    -1.4429    19.8027  0.0  0.0  ?  ?  ?  ?  ?  .    209  HOH B   H2     1
+ATOM    690 O   O    . HOH  B ?   210 .   -16.3308     1.4394    32.9074  0.0  0.0  ?  ?  ?  ?  ?  .    210  HOH B    O     1
+ATOM    691 H   H1   . HOH  B ?   210 .   -15.9378     1.3656    32.0377  0.0  0.0  ?  ?  ?  ?  ?  .    210  HOH B   H1     1
+ATOM    692 H   H2   . HOH  B ?   210 .   -16.3141     0.5476    33.2548  0.0  0.0  ?  ?  ?  ?  ?  .    210  HOH B   H2     1
+ATOM    693 O   O    . HOH  B ?   211 .    -6.0542    18.2077    34.4919  0.0  0.0  ?  ?  ?  ?  ?  .    211  HOH B    O     1
+ATOM    694 H   H1   . HOH  B ?   211 .    -5.2288    18.3498    34.0285  0.0  0.0  ?  ?  ?  ?  ?  .    211  HOH B   H1     1
+ATOM    695 H   H2   . HOH  B ?   211 .    -6.1737    18.9988    35.0174  0.0  0.0  ?  ?  ?  ?  ?  .    211  HOH B   H2     1
+ATOM    696 O   O    . HOH  B ?   212 .   -12.9274    11.6559     7.4570  0.0  0.0  ?  ?  ?  ?  ?  .    212  HOH B    O     1
+ATOM    697 H   H1   . HOH  B ?   212 .   -12.7317    12.4665     7.9269  0.0  0.0  ?  ?  ?  ?  ?  .    212  HOH B   H1     1
+ATOM    698 H   H2   . HOH  B ?   212 .   -12.8139    11.8806     6.5335  0.0  0.0  ?  ?  ?  ?  ?  .    212  HOH B   H2     1
+ATOM    699 O   O    . HOH  B ?   213 .   -17.3317     6.6936     8.2479  0.0  0.0  ?  ?  ?  ?  ?  .    213  HOH B    O     1
+ATOM    700 H   H1   . HOH  B ?   213 .   -17.1958     7.6348     8.1383  0.0  0.0  ?  ?  ?  ?  ?  .    213  HOH B   H1     1
+ATOM    701 H   H2   . HOH  B ?   213 .   -16.4485     6.3264     8.2852  0.0  0.0  ?  ?  ?  ?  ?  .    213  HOH B   H2     1
+ATOM    702 O   O    . HOH  B ?   214 .   -14.3967    -3.6288    25.5724  0.0  0.0  ?  ?  ?  ?  ?  .    214  HOH B    O     1
+ATOM    703 H   H1   . HOH  B ?   214 .   -13.5428    -3.9622    25.8478  0.0  0.0  ?  ?  ?  ?  ?  .    214  HOH B   H1     1
+ATOM    704 H   H2   . HOH  B ?   214 .   -14.9359    -4.4120    25.4620  0.0  0.0  ?  ?  ?  ?  ?  .    214  HOH B   H2     1
+ATOM    705 O   O    . HOH  B ?   215 .   -13.8100    -5.6108    30.3698  0.0  0.0  ?  ?  ?  ?  ?  .    215  HOH B    O     1
+ATOM    706 H   H1   . HOH  B ?   215 .   -14.0705    -6.4920    30.6379  0.0  0.0  ?  ?  ?  ?  ?  .    215  HOH B   H1     1
+ATOM    707 H   H2   . HOH  B ?   215 .   -14.4081    -5.3907    29.6556  0.0  0.0  ?  ?  ?  ?  ?  .    215  HOH B   H2     1
+ATOM    708 O   O    . HOH  B ?   216 .   -15.1656     0.5904     9.0510  0.0  0.0  ?  ?  ?  ?  ?  .    216  HOH B    O     1
+ATOM    709 H   H1   . HOH  B ?   216 .   -16.0690     0.3098     9.1970  0.0  0.0  ?  ?  ?  ?  ?  .    216  HOH B   H1     1
+ATOM    710 H   H2   . HOH  B ?   216 .   -15.2195     1.5431     8.9748  0.0  0.0  ?  ?  ?  ?  ?  .    216  HOH B   H2     1
+ATOM    711 O   O    . HOH  B ?   217 .    -7.2960    -8.8661    31.8290  0.0  0.0  ?  ?  ?  ?  ?  .    217  HOH B    O     1
+ATOM    712 H   H1   . HOH  B ?   217 .    -7.5406    -9.1671    32.7041  0.0  0.0  ?  ?  ?  ?  ?  .    217  HOH B   H1     1
+ATOM    713 H   H2   . HOH  B ?   217 .    -7.7598    -8.0356    31.7225  0.0  0.0  ?  ?  ?  ?  ?  .    217  HOH B   H2     1
+ATOM    714 O   O    . HOH  B ?   218 .   -16.1981    -1.1442    33.8200  0.0  0.0  ?  ?  ?  ?  ?  .    218  HOH B    O     1
+ATOM    715 H   H1   . HOH  B ?   218 .   -16.3745    -2.0850    33.8233  0.0  0.0  ?  ?  ?  ?  ?  .    218  HOH B   H1     1
+ATOM    716 H   H2   . HOH  B ?   218 .   -15.5570    -1.0178    34.5194  0.0  0.0  ?  ?  ?  ?  ?  .    218  HOH B   H2     1
+ATOM    717 O   O    . HOH  B ?   219 .    -0.0363    -7.9425    21.2324  0.0  0.0  ?  ?  ?  ?  ?  .    219  HOH B    O     1
+ATOM    718 H   H1   . HOH  B ?   219 .     0.5418    -7.2441    20.9254  0.0  0.0  ?  ?  ?  ?  ?  .    219  HOH B   H1     1
+ATOM    719 H   H2   . HOH  B ?   219 .    -0.9021    -7.6988    20.9050  0.0  0.0  ?  ?  ?  ?  ?  .    219  HOH B   H2     1
+ATOM    720 O   O    . HOH  B ?   220 .   -11.6566    18.2960    28.4871  0.0  0.0  ?  ?  ?  ?  ?  .    220  HOH B    O     1
+ATOM    721 H   H1   . HOH  B ?   220 .   -10.7924    18.6947    28.5895  0.0  0.0  ?  ?  ?  ?  ?  .    220  HOH B   H1     1
+ATOM    722 H   H2   . HOH  B ?   220 .   -11.7516    18.1685    27.5432  0.0  0.0  ?  ?  ?  ?  ?  .    220  HOH B   H2     1
+ATOM    723 O   O    . HOH  B ?   221 .   -10.3797     5.1083    32.6051  0.0  0.0  ?  ?  ?  ?  ?  .    221  HOH B    O     1
+ATOM    724 H   H1   . HOH  B ?   221 .   -10.4480     4.6488    31.7682  0.0  0.0  ?  ?  ?  ?  ?  .    221  HOH B   H1     1
+ATOM    725 H   H2   . HOH  B ?   221 .    -9.8942     5.9076    32.4011  0.0  0.0  ?  ?  ?  ?  ?  .    221  HOH B   H2     1
+ATOM    726 O   O    . HOH  B ?   222 .   -14.8581    -5.5396    34.7259  0.0  0.0  ?  ?  ?  ?  ?  .    222  HOH B    O     1
+ATOM    727 H   H1   . HOH  B ?   222 .   -14.1874    -5.4430    34.0498  0.0  0.0  ?  ?  ?  ?  ?  .    222  HOH B   H1     1
+ATOM    728 H   H2   . HOH  B ?   222 .   -14.4300    -5.2503    35.5316  0.0  0.0  ?  ?  ?  ?  ?  .    222  HOH B   H2     1
+ATOM    729 O   O    . HOH  B ?   223 .   -10.8601    -1.1937    30.6499  0.0  0.0  ?  ?  ?  ?  ?  .    223  HOH B    O     1
+ATOM    730 H   H1   . HOH  B ?   223 .   -11.5009    -0.7132    31.1741  0.0  0.0  ?  ?  ?  ?  ?  .    223  HOH B   H1     1
+ATOM    731 H   H2   . HOH  B ?   223 .   -11.2751    -2.0393    30.4797  0.0  0.0  ?  ?  ?  ?  ?  .    223  HOH B   H2     1
+ATOM    732 O   O    . HOH  B ?   224 .   -17.5792    -2.6435    19.1552  0.0  0.0  ?  ?  ?  ?  ?  .    224  HOH B    O     1
+ATOM    733 H   H1   . HOH  B ?   224 .   -18.0443    -1.8134    19.0513  0.0  0.0  ?  ?  ?  ?  ?  .    224  HOH B   H1     1
+ATOM    734 H   H2   . HOH  B ?   224 .   -17.9318    -3.2042    18.4641  0.0  0.0  ?  ?  ?  ?  ?  .    224  HOH B   H2     1
+ATOM    735 O   O    . HOH  B ?   225 .   -10.0359    -8.7393     8.7402  0.0  0.0  ?  ?  ?  ?  ?  .    225  HOH B    O     1
+ATOM    736 H   H1   . HOH  B ?   225 .   -10.2510    -7.8890     8.3567  0.0  0.0  ?  ?  ?  ?  ?  .    225  HOH B   H1     1
+ATOM    737 H   H2   . HOH  B ?   225 .    -9.7356    -9.2672     8.0003  0.0  0.0  ?  ?  ?  ?  ?  .    225  HOH B   H2     1
+ATOM    738 O   O    . HOH  B ?   226 .    -4.5990    13.7752    32.8212  0.0  0.0  ?  ?  ?  ?  ?  .    226  HOH B    O     1
+ATOM    739 H   H1   . HOH  B ?   226 .    -5.3621    13.5629    32.2837  0.0  0.0  ?  ?  ?  ?  ?  .    226  HOH B   H1     1
+ATOM    740 H   H2   . HOH  B ?   226 .    -3.9833    14.1840    32.2130  0.0  0.0  ?  ?  ?  ?  ?  .    226  HOH B   H2     1
+ATOM    741 O   O    . HOH  B ?   227 .   -12.9921    -4.9351    32.8867  0.0  0.0  ?  ?  ?  ?  ?  .    227  HOH B    O     1
+ATOM    742 H   H1   . HOH  B ?   227 .   -13.2547    -5.0957    31.9803  0.0  0.0  ?  ?  ?  ?  ?  .    227  HOH B   H1     1
+ATOM    743 H   H2   . HOH  B ?   227 .   -12.9624    -3.9814    32.9626  0.0  0.0  ?  ?  ?  ?  ?  .    227  HOH B   H2     1
+ATOM    744 O   O    . HOH  B ?   228 .    -5.5215    -0.9187    31.6806  0.0  0.0  ?  ?  ?  ?  ?  .    228  HOH B    O     1
+ATOM    745 H   H1   . HOH  B ?   228 .    -6.4618    -1.0463    31.5549  0.0  0.0  ?  ?  ?  ?  ?  .    228  HOH B   H1     1
+ATOM    746 H   H2   . HOH  B ?   228 .    -5.1928    -1.7833    31.9268  0.0  0.0  ?  ?  ?  ?  ?  .    228  HOH B   H2     1
+ATOM    747 O   O    . HOH  B ?   229 .     3.8651    -4.7406    23.6566  0.0  0.0  ?  ?  ?  ?  ?  .    229  HOH B    O     1
+ATOM    748 H   H1   . HOH  B ?   229 .     2.9418    -4.9092    23.4689  0.0  0.0  ?  ?  ?  ?  ?  .    229  HOH B   H1     1
+ATOM    749 H   H2   . HOH  B ?   229 .     4.3205    -4.9703    22.8466  0.0  0.0  ?  ?  ?  ?  ?  .    229  HOH B   H2     1
+ATOM    750 O   O    . HOH  B ?   230 .   -15.1474    -0.3237    21.9267  0.0  0.0  ?  ?  ?  ?  ?  .    230  HOH B    O     1
+ATOM    751 H   H1   . HOH  B ?   230 .   -16.0318    -0.6530    22.0866  0.0  0.0  ?  ?  ?  ?  ?  .    230  HOH B   H1     1
+ATOM    752 H   H2   . HOH  B ?   230 .   -14.6001    -0.7888    22.5595  0.0  0.0  ?  ?  ?  ?  ?  .    230  HOH B   H2     1
+ATOM    753 O   O    . HOH  B ?   231 .    -8.8419   -10.1613    29.9345  0.0  0.0  ?  ?  ?  ?  ?  .    231  HOH B    O     1
+ATOM    754 H   H1   . HOH  B ?   231 .    -8.2144    -9.7735    30.5445  0.0  0.0  ?  ?  ?  ?  ?  .    231  HOH B   H1     1
+ATOM    755 H   H2   . HOH  B ?   231 .    -8.4100   -10.1111    29.0818  0.0  0.0  ?  ?  ?  ?  ?  .    231  HOH B   H2     1
+ATOM    756 O   O    . HOH  B ?   232 .   -16.6250    -8.9938    30.0664  0.0  0.0  ?  ?  ?  ?  ?  .    232  HOH B    O     1
+ATOM    757 H   H1   . HOH  B ?   232 .   -15.8610    -8.7388    30.5836  0.0  0.0  ?  ?  ?  ?  ?  .    232  HOH B   H1     1
+ATOM    758 H   H2   . HOH  B ?   232 .   -16.9486    -8.1729    29.6955  0.0  0.0  ?  ?  ?  ?  ?  .    232  HOH B   H2     1
+ATOM    759 O   O    . HOH  B ?   233 .   -11.5768     5.3563    14.1891  0.0  0.0  ?  ?  ?  ?  ?  .    233  HOH B    O     1
+ATOM    760 H   H1   . HOH  B ?   233 .   -11.9649     4.4916    14.0555  0.0  0.0  ?  ?  ?  ?  ?  .    233  HOH B   H1     1
+ATOM    761 H   H2   . HOH  B ?   233 .   -11.8629     5.6150    15.0651  0.0  0.0  ?  ?  ?  ?  ?  .    233  HOH B   H2     1
+ATOM    762 O   O    . HOH  B ?   234 .   -10.4136     3.5359    34.8552  0.0  0.0  ?  ?  ?  ?  ?  .    234  HOH B    O     1
+ATOM    763 H   H1   . HOH  B ?   234 .   -10.3667     4.0793    34.0685  0.0  0.0  ?  ?  ?  ?  ?  .    234  HOH B   H1     1
+ATOM    764 H   H2   . HOH  B ?   234 .   -10.3233     4.1546    35.5799  0.0  0.0  ?  ?  ?  ?  ?  .    234  HOH B   H2     1
+ATOM    765 O   O    . HOH  B ?   235 .   -17.9302   -10.6861    36.2462  0.0  0.0  ?  ?  ?  ?  ?  .    235  HOH B    O     1
+ATOM    766 H   H1   . HOH  B ?   235 .   -17.0531   -10.6225    35.8683  0.0  0.0  ?  ?  ?  ?  ?  .    235  HOH B   H1     1
+ATOM    767 H   H2   . HOH  B ?   235 .   -17.9858    -9.9450    36.8496  0.0  0.0  ?  ?  ?  ?  ?  .    235  HOH B   H2     1
+ATOM    768 O   O    . HOH  B ?   236 .   -17.6350    16.7984    35.2365  0.0  0.0  ?  ?  ?  ?  ?  .    236  HOH B    O     1
+ATOM    769 H   H1   . HOH  B ?   236 .   -16.8222    17.1098    34.8381  0.0  0.0  ?  ?  ?  ?  ?  .    236  HOH B   H1     1
+ATOM    770 H   H2   . HOH  B ?   236 .   -18.1168    17.5965    35.4538  0.0  0.0  ?  ?  ?  ?  ?  .    236  HOH B   H2     1
+ATOM    771 O   O    . HOH  B ?   237 .   -11.7829     7.1536    35.8257  0.0  0.0  ?  ?  ?  ?  ?  .    237  HOH B    O     1
+ATOM    772 H   H1   . HOH  B ?   237 .   -11.1615     6.5338    36.2077  0.0  0.0  ?  ?  ?  ?  ?  .    237  HOH B   H1     1
+ATOM    773 H   H2   . HOH  B ?   237 .   -12.1039     7.6617    36.5707  0.0  0.0  ?  ?  ?  ?  ?  .    237  HOH B   H2     1
+ATOM    774 O   O    . HOH  B ?   238 .    -9.0144    -6.6995    31.6548  0.0  0.0  ?  ?  ?  ?  ?  .    238  HOH B    O     1
+ATOM    775 H   H1   . HOH  B ?   238 .    -9.6606    -6.6747    32.3605  0.0  0.0  ?  ?  ?  ?  ?  .    238  HOH B   H1     1
+ATOM    776 H   H2   . HOH  B ?   238 .    -9.5141    -6.9590    30.8807  0.0  0.0  ?  ?  ?  ?  ?  .    238  HOH B   H2     1
+ATOM    777 O   O    . HOH  B ?   239 .   -11.6730    -0.4631    36.3490  0.0  0.0  ?  ?  ?  ?  ?  .    239  HOH B    O     1
+ATOM    778 H   H1   . HOH  B ?   239 .   -10.7271    -0.3398    36.4285  0.0  0.0  ?  ?  ?  ?  ?  .    239  HOH B   H1     1
+ATOM    779 H   H2   . HOH  B ?   239 .   -11.8749    -1.1711    36.9608  0.0  0.0  ?  ?  ?  ?  ?  .    239  HOH B   H2     1
+ATOM    780 O   O    . HOH  B ?   240 .   -12.1249    -3.4653    29.8658  0.0  0.0  ?  ?  ?  ?  ?  .    240  HOH B    O     1
+ATOM    781 H   H1   . HOH  B ?   240 .   -12.4922    -4.3266    30.0644  0.0  0.0  ?  ?  ?  ?  ?  .    240  HOH B   H1     1
+ATOM    782 H   H2   . HOH  B ?   240 .   -12.8119    -3.0200    29.3698  0.0  0.0  ?  ?  ?  ?  ?  .    240  HOH B   H2     1
+ATOM    783 O   O    . HOH  B ?   241 .   -12.9055   -10.7982    35.2473  0.0  0.0  ?  ?  ?  ?  ?  .    241  HOH B    O     1
+ATOM    784 H   H1   . HOH  B ?   241 .   -13.0157   -11.6091    35.7438  0.0  0.0  ?  ?  ?  ?  ?  .    241  HOH B   H1     1
+ATOM    785 H   H2   . HOH  B ?   241 .   -13.7974   -10.4827    35.1020  0.0  0.0  ?  ?  ?  ?  ?  .    241  HOH B   H2     1
+ATOM    786 O   O    . HOH  B ?   242 .     7.4627   -11.0614    35.0905  0.0  0.0  ?  ?  ?  ?  ?  .    242  HOH B    O     1
+ATOM    787 H   H1   . HOH  B ?   242 .     7.8267   -10.2069    35.3216  0.0  0.0  ?  ?  ?  ?  ?  .    242  HOH B   H1     1
+ATOM    788 H   H2   . HOH  B ?   242 .     8.1727   -11.5080    34.6293  0.0  0.0  ?  ?  ?  ?  ?  .    242  HOH B   H2     1
+ATOM    789 O   O    . HOH  B ?   243 .    -2.2447    -8.1773    27.9901  0.0  0.0  ?  ?  ?  ?  ?  .    243  HOH B    O     1
+ATOM    790 H   H1   . HOH  B ?   243 .    -1.5451    -8.8064    28.1664  0.0  0.0  ?  ?  ?  ?  ?  .    243  HOH B   H1     1
+ATOM    791 H   H2   . HOH  B ?   243 .    -2.0351    -7.8210    27.1268  0.0  0.0  ?  ?  ?  ?  ?  .    243  HOH B   H2     1
+ATOM    792 O   O    . HOH  B ?   244 .    -6.3841     2.0846     9.2750  0.0  0.0  ?  ?  ?  ?  ?  .    244  HOH B    O     1
+ATOM    793 H   H1   . HOH  B ?   244 .    -6.3858     2.4629     8.3957  0.0  0.0  ?  ?  ?  ?  ?  .    244  HOH B   H1     1
+ATOM    794 H   H2   . HOH  B ?   244 .    -7.1652     1.5318     9.2999  0.0  0.0  ?  ?  ?  ?  ?  .    244  HOH B   H2     1
+ATOM    795 O   O    . HOH  B ?   245 .    -4.9592    -9.7001    30.6978  0.0  0.0  ?  ?  ?  ?  ?  .    245  HOH B    O     1
+ATOM    796 H   H1   . HOH  B ?   245 .    -4.3838    -9.8163    31.4538  0.0  0.0  ?  ?  ?  ?  ?  .    245  HOH B   H1     1
+ATOM    797 H   H2   . HOH  B ?   245 .    -5.8076    -9.4678    31.0753  0.0  0.0  ?  ?  ?  ?  ?  .    245  HOH B   H2     1
+ATOM    798 O   O    . HOH  B ?   246 .   -10.2077    -1.0947    27.9464  0.0  0.0  ?  ?  ?  ?  ?  .    246  HOH B    O     1
+ATOM    799 H   H1   . HOH  B ?   246 .   -10.1745    -2.0432    27.8224  0.0  0.0  ?  ?  ?  ?  ?  .    246  HOH B   H1     1
+ATOM    800 H   H2   . HOH  B ?   246 .   -10.4332    -0.9811    28.8697  0.0  0.0  ?  ?  ?  ?  ?  .    246  HOH B   H2     1
+ATOM    801 O   O    . HOH  B ?   247 .   -12.4518     4.9237    30.0500  0.0  0.0  ?  ?  ?  ?  ?  .    247  HOH B    O     1
+ATOM    802 H   H1   . HOH  B ?   247 .   -13.2572     4.4104    30.1143  0.0  0.0  ?  ?  ?  ?  ?  .    247  HOH B   H1     1
+ATOM    803 H   H2   . HOH  B ?   247 .   -12.7404     5.7871    29.7542  0.0  0.0  ?  ?  ?  ?  ?  .    247  HOH B   H2     1
+ATOM    804 O   O    . HOH  B ?   248 .   -13.0717    -3.5888    12.3652  0.0  0.0  ?  ?  ?  ?  ?  .    248  HOH B    O     1
+ATOM    805 H   H1   . HOH  B ?   248 .   -13.6352    -2.8218    12.4678  0.0  0.0  ?  ?  ?  ?  ?  .    248  HOH B   H1     1
+ATOM    806 H   H2   . HOH  B ?   248 .   -12.2056    -3.2888    12.6409  0.0  0.0  ?  ?  ?  ?  ?  .    248  HOH B   H2     1
+ATOM    807 O   O    . HOH  B ?   249 .     9.6167    -2.6445    18.5173  0.0  0.0  ?  ?  ?  ?  ?  .    249  HOH B    O     1
+ATOM    808 H   H1   . HOH  B ?   249 .    10.1510    -3.1407    17.8971  0.0  0.0  ?  ?  ?  ?  ?  .    249  HOH B   H1     1
+ATOM    809 H   H2   . HOH  B ?   249 .     8.7412    -2.6407    18.1303  0.0  0.0  ?  ?  ?  ?  ?  .    249  HOH B   H2     1
+ATOM    810 O   O    . HOH  B ?   250 .     0.2221    -3.5131     8.2424  0.0  0.0  ?  ?  ?  ?  ?  .    250  HOH B    O     1
+ATOM    811 H   H1   . HOH  B ?   250 .     0.7252    -3.4614     9.0551  0.0  0.0  ?  ?  ?  ?  ?  .    250  HOH B   H1     1
+ATOM    812 H   H2   . HOH  B ?   250 .     0.8602    -3.3293     7.5530  0.0  0.0  ?  ?  ?  ?  ?  .    250  HOH B   H2     1
+ATOM    813 O   O    . HOH  B ?   251 .   -15.5339     7.2974    12.8102  0.0  0.0  ?  ?  ?  ?  ?  .    251  HOH B    O     1
+ATOM    814 H   H1   . HOH  B ?   251 .   -15.2509     8.2106    12.8576  0.0  0.0  ?  ?  ?  ?  ?  .    251  HOH B   H1     1
+ATOM    815 H   H2   . HOH  B ?   251 .   -14.8325     6.8533    12.3336  0.0  0.0  ?  ?  ?  ?  ?  .    251  HOH B   H2     1
+ATOM    816 O   O    . HOH  B ?   252 .   -18.7728    18.1007     8.2032  0.0  0.0  ?  ?  ?  ?  ?  .    252  HOH B    O     1
+ATOM    817 H   H1   . HOH  B ?   252 .   -18.0593    18.6278     7.8435  0.0  0.0  ?  ?  ?  ?  ?  .    252  HOH B   H1     1
+ATOM    818 H   H2   . HOH  B ?   252 .   -18.5336    17.1980     7.9931  0.0  0.0  ?  ?  ?  ?  ?  .    252  HOH B   H2     1
+ATOM    819 O   O    . HOH  B ?   253 .   -13.3521    -6.5978    23.3001  0.0  0.0  ?  ?  ?  ?  ?  .    253  HOH B    O     1
+ATOM    820 H   H1   . HOH  B ?   253 .   -14.1175    -6.4198    22.7535  0.0  0.0  ?  ?  ?  ?  ?  .    253  HOH B   H1     1
+ATOM    821 H   H2   . HOH  B ?   253 .   -13.6854    -7.1503    24.0071  0.0  0.0  ?  ?  ?  ?  ?  .    253  HOH B   H2     1
+ATOM    822 O   O    . HOH  B ?   254 .    -4.8199    -3.4811    32.3329  0.0  0.0  ?  ?  ?  ?  ?  .    254  HOH B    O     1
+ATOM    823 H   H1   . HOH  B ?   254 .    -5.6232    -3.9991    32.2814  0.0  0.0  ?  ?  ?  ?  ?  .    254  HOH B   H1     1
+ATOM    824 H   H2   . HOH  B ?   254 .    -4.4966    -3.6273    33.2219  0.0  0.0  ?  ?  ?  ?  ?  .    254  HOH B   H2     1
+ATOM    825 O   O    . HOH  B ?   255 .    -3.7560     5.5589    13.1530  0.0  0.0  ?  ?  ?  ?  ?  .    255  HOH B    O     1
+ATOM    826 H   H1   . HOH  B ?   255 .    -3.4996     4.6717    12.9012  0.0  0.0  ?  ?  ?  ?  ?  .    255  HOH B   H1     1
+ATOM    827 H   H2   . HOH  B ?   255 .    -4.5234     5.4373    13.7121  0.0  0.0  ?  ?  ?  ?  ?  .    255  HOH B   H2     1
+ATOM    828 O   O    . HOH  B ?   256 .   -18.1745    -0.9884    31.9583  0.0  0.0  ?  ?  ?  ?  ?  .    256  HOH B    O     1
+ATOM    829 H   H1   . HOH  B ?   256 .   -17.5358    -1.0243    32.6703  0.0  0.0  ?  ?  ?  ?  ?  .    256  HOH B   H1     1
+ATOM    830 H   H2   . HOH  B ?   256 .   -17.6485    -1.0472    31.1607  0.0  0.0  ?  ?  ?  ?  ?  .    256  HOH B   H2     1
+ATOM    831 O   O    . HOH  B ?   257 .    -3.6287   -10.8962    19.5325  0.0  0.0  ?  ?  ?  ?  ?  .    257  HOH B    O     1
+ATOM    832 H   H1   . HOH  B ?   257 .    -4.5262   -11.2228    19.4689  0.0  0.0  ?  ?  ?  ?  ?  .    257  HOH B   H1     1
+ATOM    833 H   H2   . HOH  B ?   257 .    -3.6044   -10.4216    20.3634  0.0  0.0  ?  ?  ?  ?  ?  .    257  HOH B   H2     1
+ATOM    834 O   O    . HOH  B ?   258 .     3.8806     8.2597    27.7832  0.0  0.0  ?  ?  ?  ?  ?  .    258  HOH B    O     1
+ATOM    835 H   H1   . HOH  B ?   258 .     3.7283     7.3706    28.1035  0.0  0.0  ?  ?  ?  ?  ?  .    258  HOH B   H1     1
+ATOM    836 H   H2   . HOH  B ?   258 .     3.0718     8.7297    27.9859  0.0  0.0  ?  ?  ?  ?  ?  .    258  HOH B   H2     1
+ATOM    837 O   O    . HOH  B ?   259 .   -16.0833    -7.7737    33.7230  0.0  0.0  ?  ?  ?  ?  ?  .    259  HOH B    O     1
+ATOM    838 H   H1   . HOH  B ?   259 .   -16.9877    -7.5103    33.5533  0.0  0.0  ?  ?  ?  ?  ?  .    259  HOH B   H1     1
+ATOM    839 H   H2   . HOH  B ?   259 .   -15.7106    -7.0457    34.2203  0.0  0.0  ?  ?  ?  ?  ?  .    259  HOH B   H2     1
+ATOM    840 O   O    . HOH  B ?   260 .   -14.6262     1.2327    30.4008  0.0  0.0  ?  ?  ?  ?  ?  .    260  HOH B    O     1
+ATOM    841 H   H1   . HOH  B ?   260 .   -14.8088     2.1677    30.3078  0.0  0.0  ?  ?  ?  ?  ?  .    260  HOH B   H1     1
+ATOM    842 H   H2   . HOH  B ?   260 .   -14.2284     0.9817    29.5671  0.0  0.0  ?  ?  ?  ?  ?  .    260  HOH B   H2     1
+ATOM    843 O   O    . HOH  B ?   261 .     1.0120    -8.7379    30.4573  0.0  0.0  ?  ?  ?  ?  ?  .    261  HOH B    O     1
+ATOM    844 H   H1   . HOH  B ?   261 .     0.5621    -9.1044    29.6960  0.0  0.0  ?  ?  ?  ?  ?  .    261  HOH B   H1     1
+ATOM    845 H   H2   . HOH  B ?   261 .     0.7426    -9.2960    31.1868  0.0  0.0  ?  ?  ?  ?  ?  .    261  HOH B   H2     1
+ATOM    846 O   O    . HOH  B ?   262 .    -5.5157    11.8826    17.4641  0.0  0.0  ?  ?  ?  ?  ?  .    262  HOH B    O     1
+ATOM    847 H   H1   . HOH  B ?   262 .    -5.2617    12.2274    16.6080  0.0  0.0  ?  ?  ?  ?  ?  .    262  HOH B   H1     1
+ATOM    848 H   H2   . HOH  B ?   262 .    -6.4456    12.0959    17.5424  0.0  0.0  ?  ?  ?  ?  ?  .    262  HOH B   H2     1
+ATOM    849 O   O    . HOH  B ?   263 .     2.1475     5.9704    30.9247  0.0  0.0  ?  ?  ?  ?  ?  .    263  HOH B    O     1
+ATOM    850 H   H1   . HOH  B ?   263 .     1.9011     5.1642    31.3782  0.0  0.0  ?  ?  ?  ?  ?  .    263  HOH B   H1     1
+ATOM    851 H   H2   . HOH  B ?   263 .     2.3117     6.6000    31.6267  0.0  0.0  ?  ?  ?  ?  ?  .    263  HOH B   H2     1
+ATOM    852 O   O    . HOH  B ?   264 .    -9.9472     5.3803     7.5977  0.0  0.0  ?  ?  ?  ?  ?  .    264  HOH B    O     1
+ATOM    853 H   H1   . HOH  B ?   264 .    -9.2428     5.7626     7.0742  0.0  0.0  ?  ?  ?  ?  ?  .    264  HOH B   H1     1
+ATOM    854 H   H2   . HOH  B ?   264 .   -10.0427     5.9746     8.3419  0.0  0.0  ?  ?  ?  ?  ?  .    264  HOH B   H2     1
+ATOM    855 O   O    . HOH  B ?   265 .    -9.9564    16.3361    32.1156  0.0  0.0  ?  ?  ?  ?  ?  .    265  HOH B    O     1
+ATOM    856 H   H1   . HOH  B ?   265 .    -9.6168    16.3273    31.2207  0.0  0.0  ?  ?  ?  ?  ?  .    265  HOH B   H1     1
+ATOM    857 H   H2   . HOH  B ?   265 .    -9.4499    17.0175    32.5577  0.0  0.0  ?  ?  ?  ?  ?  .    265  HOH B   H2     1
+ATOM    858 O   O    . HOH  B ?   266 .   -12.7576     0.1137    32.1773  0.0  0.0  ?  ?  ?  ?  ?  .    266  HOH B    O     1
+ATOM    859 H   H1   . HOH  B ?   266 .   -13.4064     0.5482    31.6237  0.0  0.0  ?  ?  ?  ?  ?  .    266  HOH B   H1     1
+ATOM    860 H   H2   . HOH  B ?   266 .   -12.6425     0.7048    32.9214  0.0  0.0  ?  ?  ?  ?  ?  .    266  HOH B   H2     1
+ATOM    861 O   O    . HOH  B ?   267 .   -20.5092    -2.0222    26.9351  0.0  0.0  ?  ?  ?  ?  ?  .    267  HOH B    O     1
+ATOM    862 H   H1   . HOH  B ?   267 .   -20.5744    -2.9543    27.1429  0.0  0.0  ?  ?  ?  ?  ?  .    267  HOH B   H1     1
+ATOM    863 H   H2   . HOH  B ?   267 .   -20.6864    -1.5784    27.7645  0.0  0.0  ?  ?  ?  ?  ?  .    267  HOH B   H2     1
+ATOM    864 O   O    . HOH  B ?   268 .    -9.1661    -1.6299    25.3393  0.0  0.0  ?  ?  ?  ?  ?  .    268  HOH B    O     1
+ATOM    865 H   H1   . HOH  B ?   268 .    -9.8795    -2.1723    25.0030  0.0  0.0  ?  ?  ?  ?  ?  .    268  HOH B   H1     1
+ATOM    866 H   H2   . HOH  B ?   268 .    -9.4526    -1.3729    26.2157  0.0  0.0  ?  ?  ?  ?  ?  .    268  HOH B   H2     1
+ATOM    867 O   O    . HOH  B ?   269 .    -7.1113     9.1874     7.8355  0.0  0.0  ?  ?  ?  ?  ?  .    269  HOH B    O     1
+ATOM    868 H   H1   . HOH  B ?   269 .    -7.7991     9.8303     8.0082  0.0  0.0  ?  ?  ?  ?  ?  .    269  HOH B   H1     1
+ATOM    869 H   H2   . HOH  B ?   269 .    -6.7560     9.4391     6.9831  0.0  0.0  ?  ?  ?  ?  ?  .    269  HOH B   H2     1
+ATOM    870 O   O    . HOH  B ?   270 .    -9.6606    -1.8225    21.5605  0.0  0.0  ?  ?  ?  ?  ?  .    270  HOH B    O     1
+ATOM    871 H   H1   . HOH  B ?   270 .    -8.7147    -1.9291    21.6606  0.0  0.0  ?  ?  ?  ?  ?  .    270  HOH B   H1     1
+ATOM    872 H   H2   . HOH  B ?   270 .   -10.0127    -2.7081    21.6502  0.0  0.0  ?  ?  ?  ?  ?  .    270  HOH B   H2     1
+ATOM    873 O   O    . HOH  B ?   271 .   -16.7702    -3.8106    33.7988  0.0  0.0  ?  ?  ?  ?  ?  .    271  HOH B    O     1
+ATOM    874 H   H1   . HOH  B ?   271 .   -16.1300    -4.4655    34.0772  0.0  0.0  ?  ?  ?  ?  ?  .    271  HOH B   H1     1
+ATOM    875 H   H2   . HOH  B ?   271 .   -17.0432    -4.0973    32.9273  0.0  0.0  ?  ?  ?  ?  ?  .    271  HOH B   H2     1
+ATOM    876 O   O    . HOH  B ?   272 .   -19.3563     3.7774    35.3216  0.0  0.0  ?  ?  ?  ?  ?  .    272  HOH B    O     1
+ATOM    877 H   H1   . HOH  B ?   272 .   -18.7794     4.5372    35.2431  0.0  0.0  ?  ?  ?  ?  ?  .    272  HOH B   H1     1
+ATOM    878 H   H2   . HOH  B ?   272 .   -19.2579     3.4942    36.2306  0.0  0.0  ?  ?  ?  ?  ?  .    272  HOH B   H2     1
+ATOM    879 O   O    . HOH  B ?   273 .    -8.3376     1.8376    35.4030  0.0  0.0  ?  ?  ?  ?  ?  .    273  HOH B    O     1
+ATOM    880 H   H1   . HOH  B ?   273 .    -9.1022     2.3478    35.1361  0.0  0.0  ?  ?  ?  ?  ?  .    273  HOH B   H1     1
+ATOM    881 H   H2   . HOH  B ?   273 .    -7.8295     1.7282    34.5992  0.0  0.0  ?  ?  ?  ?  ?  .    273  HOH B   H2     1
+ATOM    882 O   O    . HOH  B ?   274 .     8.0596   -10.7529    24.9108  0.0  0.0  ?  ?  ?  ?  ?  .    274  HOH B    O     1
+ATOM    883 H   H1   . HOH  B ?   274 .     7.4485   -11.4775    24.7775  0.0  0.0  ?  ?  ?  ?  ?  .    274  HOH B   H1     1
+ATOM    884 H   H2   . HOH  B ?   274 .     7.8415   -10.4115    25.7780  0.0  0.0  ?  ?  ?  ?  ?  .    274  HOH B   H2     1
+ATOM    885 O   O    . HOH  B ?   275 .     6.0162     0.2783     8.9640  0.0  0.0  ?  ?  ?  ?  ?  .    275  HOH B    O     1
+ATOM    886 H   H1   . HOH  B ?   275 .     6.5777     0.8496     9.4880  0.0  0.0  ?  ?  ?  ?  ?  .    275  HOH B   H1     1
+ATOM    887 H   H2   . HOH  B ?   275 .     6.5864    -0.4450     8.7033  0.0  0.0  ?  ?  ?  ?  ?  .    275  HOH B   H2     1
+ATOM    888 O   O    . HOH  B ?   276 .    -3.4755    -7.4812     8.7173  0.0  0.0  ?  ?  ?  ?  ?  .    276  HOH B    O     1
+ATOM    889 H   H1   . HOH  B ?   276 .    -4.3769    -7.7956     8.7863  0.0  0.0  ?  ?  ?  ?  ?  .    276  HOH B   H1     1
+ATOM    890 H   H2   . HOH  B ?   276 .    -3.5473    -6.6461     8.2551  0.0  0.0  ?  ?  ?  ?  ?  .    276  HOH B   H2     1
+ATOM    891 O   O    . HOH  B ?   277 .   -19.0802    -8.8646    31.4419  0.0  0.0  ?  ?  ?  ?  ?  .    277  HOH B    O     1
+ATOM    892 H   H1   . HOH  B ?   277 .   -19.0644    -9.4624    32.1894  0.0  0.0  ?  ?  ?  ?  ?  .    277  HOH B   H1     1
+ATOM    893 H   H2   . HOH  B ?   277 .   -18.2481    -9.0178    30.9944  0.0  0.0  ?  ?  ?  ?  ?  .    277  HOH B   H2     1
+ATOM    894 O   O    . HOH  B ?   278 .   -10.6105    -4.3870    21.7829  0.0  0.0  ?  ?  ?  ?  ?  .    278  HOH B    O     1
+ATOM    895 H   H1   . HOH  B ?   278 .   -10.5936    -5.1202    22.3980  0.0  0.0  ?  ?  ?  ?  ?  .    278  HOH B   H1     1
+ATOM    896 H   H2   . HOH  B ?   278 .   -10.8320    -4.7852    20.9410  0.0  0.0  ?  ?  ?  ?  ?  .    278  HOH B   H2     1
+ATOM    897 O   O    . HOH  B ?   279 .    -5.0028    16.6315    27.6159  0.0  0.0  ?  ?  ?  ?  ?  .    279  HOH B    O     1
+ATOM    898 H   H1   . HOH  B ?   279 .    -5.4380    15.8179    27.3611  0.0  0.0  ?  ?  ?  ?  ?  .    279  HOH B   H1     1
+ATOM    899 H   H2   . HOH  B ?   279 .    -5.5473    16.9848    28.3194  0.0  0.0  ?  ?  ?  ?  ?  .    279  HOH B   H2     1
+ATOM    900 O   O    . HOH  B ?   280 .    -5.2124    -6.3204    33.5499  0.0  0.0  ?  ?  ?  ?  ?  .    280  HOH B    O     1
+ATOM    901 H   H1   . HOH  B ?   280 .    -6.0090    -5.9291    33.1913  0.0  0.0  ?  ?  ?  ?  ?  .    280  HOH B   H1     1
+ATOM    902 H   H2   . HOH  B ?   280 .    -4.7230    -6.6150    32.7818  0.0  0.0  ?  ?  ?  ?  ?  .    280  HOH B   H2     1
+ATOM    903 O   O    . HOH  B ?   281 .    -3.4914    18.7404    28.6678  0.0  0.0  ?  ?  ?  ?  ?  .    281  HOH B    O     1
+ATOM    904 H   H1   . HOH  B ?   281 .    -3.7719    18.0100    28.1163  0.0  0.0  ?  ?  ?  ?  ?  .    281  HOH B   H1     1
+ATOM    905 H   H2   . HOH  B ?   281 .    -3.5216    18.3934    29.5593  0.0  0.0  ?  ?  ?  ?  ?  .    281  HOH B   H2     1
+ATOM    906 O   O    . HOH  B ?   282 .   -10.8314    -3.6075    34.7863  0.0  0.0  ?  ?  ?  ?  ?  .    282  HOH B    O     1
+ATOM    907 H   H1   . HOH  B ?   282 .   -11.5137    -3.1116    34.3338  0.0  0.0  ?  ?  ?  ?  ?  .    282  HOH B   H1     1
+ATOM    908 H   H2   . HOH  B ?   282 .   -10.0107    -3.2610    34.4363  0.0  0.0  ?  ?  ?  ?  ?  .    282  HOH B   H2     1
+ATOM    909 O   O    . HOH  B ?   283 .   -11.9215    -4.8056    26.2573  0.0  0.0  ?  ?  ?  ?  ?  .    283  HOH B    O     1
+ATOM    910 H   H1   . HOH  B ?   283 .   -11.8249    -5.7444    26.4167  0.0  0.0  ?  ?  ?  ?  ?  .    283  HOH B   H1     1
+ATOM    911 H   H2   . HOH  B ?   283 .   -11.2477    -4.3991    26.8023  0.0  0.0  ?  ?  ?  ?  ?  .    283  HOH B   H2     1
+ATOM    912 O   O    . HOH  B ?   284 .    -3.1212    18.8700    12.2760  0.0  0.0  ?  ?  ?  ?  ?  .    284  HOH B    O     1
+ATOM    913 H   H1   . HOH  B ?   284 .    -2.8894    18.0332    12.6787  0.0  0.0  ?  ?  ?  ?  ?  .    284  HOH B   H1     1
+ATOM    914 H   H2   . HOH  B ?   284 .    -3.6363    18.6311    11.5055  0.0  0.0  ?  ?  ?  ?  ?  .    284  HOH B   H2     1
+ATOM    915 O   O    . HOH  B ?   285 .   -11.2674    15.6009    13.3560  0.0  0.0  ?  ?  ?  ?  ?  .    285  HOH B    O     1
+ATOM    916 H   H1   . HOH  B ?   285 .   -12.1255    15.2026    13.2103  0.0  0.0  ?  ?  ?  ?  ?  .    285  HOH B   H1     1
+ATOM    917 H   H2   . HOH  B ?   285 .   -11.0202    15.9572    12.5027  0.0  0.0  ?  ?  ?  ?  ?  .    285  HOH B   H2     1
+ATOM    918 O   O    . HOH  B ?   286 .    -1.8667    17.7551    35.1297  0.0  0.0  ?  ?  ?  ?  ?  .    286  HOH B    O     1
+ATOM    919 H   H1   . HOH  B ?   286 .    -2.3471    16.9280    35.0950  0.0  0.0  ?  ?  ?  ?  ?  .    286  HOH B   H1     1
+ATOM    920 H   H2   . HOH  B ?   286 .    -1.3255    17.6856    35.9162  0.0  0.0  ?  ?  ?  ?  ?  .    286  HOH B   H2     1
+ATOM    921 O   O    . HOH  B ?   287 .   -18.3793    -4.2062    17.0563  0.0  0.0  ?  ?  ?  ?  ?  .    287  HOH B    O     1
+ATOM    922 H   H1   . HOH  B ?   287 .   -18.7436    -4.8171    16.4158  0.0  0.0  ?  ?  ?  ?  ?  .    287  HOH B   H1     1
+ATOM    923 H   H2   . HOH  B ?   287 .   -18.0205    -3.4920    16.5297  0.0  0.0  ?  ?  ?  ?  ?  .    287  HOH B   H2     1
+ATOM    924 O   O    . HOH  B ?   288 .    -9.0734    11.1360    27.4775  0.0  0.0  ?  ?  ?  ?  ?  .    288  HOH B    O     1
+ATOM    925 H   H1   . HOH  B ?   288 .    -8.6341    10.2880    27.5415  0.0  0.0  ?  ?  ?  ?  ?  .    288  HOH B   H1     1
+ATOM    926 H   H2   . HOH  B ?   288 .    -9.7488    11.0067    26.8117  0.0  0.0  ?  ?  ?  ?  ?  .    288  HOH B   H2     1
+ATOM    927 O   O    . HOH  B ?   289 .    -8.7920    14.3903    13.8907  0.0  0.0  ?  ?  ?  ?  ?  .    289  HOH B    O     1
+ATOM    928 H   H1   . HOH  B ?   289 .    -8.7744    15.0346    14.5984  0.0  0.0  ?  ?  ?  ?  ?  .    289  HOH B   H1     1
+ATOM    929 H   H2   . HOH  B ?   289 .    -9.6527    14.5011    13.4867  0.0  0.0  ?  ?  ?  ?  ?  .    289  HOH B   H2     1
+ATOM    930 O   O    . HOH  B ?   290 .   -18.0329     7.7193    17.1747  0.0  0.0  ?  ?  ?  ?  ?  .    290  HOH B    O     1
+ATOM    931 H   H1   . HOH  B ?   290 .   -17.6181     7.9610    18.0028  0.0  0.0  ?  ?  ?  ?  ?  .    290  HOH B   H1     1
+ATOM    932 H   H2   . HOH  B ?   290 .   -17.3089     7.4311    16.6188  0.0  0.0  ?  ?  ?  ?  ?  .    290  HOH B   H2     1
+ATOM    933 O   O    . HOH  B ?   291 .    -2.8095     3.2329    11.8781  0.0  0.0  ?  ?  ?  ?  ?  .    291  HOH B    O     1
+ATOM    934 H   H1   . HOH  B ?   291 .    -3.5865     2.6777    11.8134  0.0  0.0  ?  ?  ?  ?  ?  .    291  HOH B   H1     1
+ATOM    935 H   H2   . HOH  B ?   291 .    -2.6837     3.5736    10.9925  0.0  0.0  ?  ?  ?  ?  ?  .    291  HOH B   H2     1
+ATOM    936 O   O    . HOH  B ?   292 .   -18.5986    -6.0438    19.1451  0.0  0.0  ?  ?  ?  ?  ?  .    292  HOH B    O     1
+ATOM    937 H   H1   . HOH  B ?   292 .   -18.5231    -5.4660    18.3857  0.0  0.0  ?  ?  ?  ?  ?  .    292  HOH B   H1     1
+ATOM    938 H   H2   . HOH  B ?   292 .   -18.2667    -5.5234    19.8766  0.0  0.0  ?  ?  ?  ?  ?  .    292  HOH B   H2     1
+ATOM    939 O   O    . HOH  B ?   293 .    -9.9099    16.3215    15.6564  0.0  0.0  ?  ?  ?  ?  ?  .    293  HOH B    O     1
+ATOM    940 H   H1   . HOH  B ?   293 .   -10.4619    16.1790    14.8875  0.0  0.0  ?  ?  ?  ?  ?  .    293  HOH B   H1     1
+ATOM    941 H   H2   . HOH  B ?   293 .   -10.4478    16.8535    16.2428  0.0  0.0  ?  ?  ?  ?  ?  .    293  HOH B   H2     1
+ATOM    942 O   O    . HOH  B ?   294 .    -7.9322     8.6203    27.8042  0.0  0.0  ?  ?  ?  ?  ?  .    294  HOH B    O     1
+ATOM    943 H   H1   . HOH  B ?   294 .    -8.5340     7.9043    27.6007  0.0  0.0  ?  ?  ?  ?  ?  .    294  HOH B   H1     1
+ATOM    944 H   H2   . HOH  B ?   294 .    -7.5253     8.3640    28.6318  0.0  0.0  ?  ?  ?  ?  ?  .    294  HOH B   H2     1
+ATOM    945 O   O    . HOH  B ?   295 .     7.3755    15.3857    18.5989  0.0  0.0  ?  ?  ?  ?  ?  .    295  HOH B    O     1
+ATOM    946 H   H1   . HOH  B ?   295 .     7.4089    15.7796    19.4707  0.0  0.0  ?  ?  ?  ?  ?  .    295  HOH B   H1     1
+ATOM    947 H   H2   . HOH  B ?   295 .     6.4419    15.3359    18.3937  0.0  0.0  ?  ?  ?  ?  ?  .    295  HOH B   H2     1
+ATOM    948 O   O    . HOH  B ?   296 .    -6.3469    -4.8148     9.1442  0.0  0.0  ?  ?  ?  ?  ?  .    296  HOH B    O     1
+ATOM    949 H   H1   . HOH  B ?   296 .    -6.9264    -5.2079     8.4916  0.0  0.0  ?  ?  ?  ?  ?  .    296  HOH B   H1     1
+ATOM    950 H   H2   . HOH  B ?   296 .    -6.4857    -5.3372     9.9342  0.0  0.0  ?  ?  ?  ?  ?  .    296  HOH B   H2     1
+ATOM    951 O   O    . HOH  B ?   297 .   -14.9173    17.5287    25.6595  0.0  0.0  ?  ?  ?  ?  ?  .    297  HOH B    O     1
+ATOM    952 H   H1   . HOH  B ?   297 .   -14.8684    17.9860    26.4990  0.0  0.0  ?  ?  ?  ?  ?  .    297  HOH B   H1     1
+ATOM    953 H   H2   . HOH  B ?   297 .   -15.2057    18.1975    25.0384  0.0  0.0  ?  ?  ?  ?  ?  .    297  HOH B   H2     1
+ATOM    954 O   O    . HOH  B ?   298 .    -9.2948     9.1575    13.4781  0.0  0.0  ?  ?  ?  ?  ?  .    298  HOH B    O     1
+ATOM    955 H   H1   . HOH  B ?   298 .    -9.9349     8.6037    13.0312  0.0  0.0  ?  ?  ?  ?  ?  .    298  HOH B   H1     1
+ATOM    956 H   H2   . HOH  B ?   298 .    -9.7736     9.9606    13.6827  0.0  0.0  ?  ?  ?  ?  ?  .    298  HOH B   H2     1
+ATOM    957 O   O    . HOH  B ?   299 .    -6.6996    -6.6584    11.3018  0.0  0.0  ?  ?  ?  ?  ?  .    299  HOH B    O     1
+ATOM    958 H   H1   . HOH  B ?   299 .    -6.3075    -6.2156    12.0544  0.0  0.0  ?  ?  ?  ?  ?  .    299  HOH B   H1     1
+ATOM    959 H   H2   . HOH  B ?   299 .    -7.1470    -7.4173    11.6762  0.0  0.0  ?  ?  ?  ?  ?  .    299  HOH B   H2     1
+ATOM    960 O   O    . HOH  B ?   300 .   -17.1338    12.8892    26.1392  0.0  0.0  ?  ?  ?  ?  ?  .    300  HOH B    O     1
+ATOM    961 H   H1   . HOH  B ?   300 .   -16.2505    12.5241    26.1919  0.0  0.0  ?  ?  ?  ?  ?  .    300  HOH B   H1     1
+ATOM    962 H   H2   . HOH  B ?   300 .   -16.9986    13.8188    25.9551  0.0  0.0  ?  ?  ?  ?  ?  .    300  HOH B   H2     1
+ATOM    963 O   O    . HOH  B ?   301 .   -20.9486     9.7566    11.2963  0.0  0.0  ?  ?  ?  ?  ?  .    301  HOH B    O     1
+ATOM    964 H   H1   . HOH  B ?   301 .   -20.0463     9.6062    11.0145  0.0  0.0  ?  ?  ?  ?  ?  .    301  HOH B   H1     1
+ATOM    965 H   H2   . HOH  B ?   301 .   -21.4370     9.8792    10.4823  0.0  0.0  ?  ?  ?  ?  ?  .    301  HOH B   H2     1
+ATOM    966 O   O    . HOH  B ?   302 .    -4.2826    13.0402    12.2710  0.0  0.0  ?  ?  ?  ?  ?  .    302  HOH B    O     1
+ATOM    967 H   H1   . HOH  B ?   302 .    -4.3365    12.5107    11.4754  0.0  0.0  ?  ?  ?  ?  ?  .    302  HOH B   H1     1
+ATOM    968 H   H2   . HOH  B ?   302 .    -5.1340    13.4736    12.3291  0.0  0.0  ?  ?  ?  ?  ?  .    302  HOH B   H2     1
+ATOM    969 O   O    . HOH  B ?   303 .    -2.9770    10.1332    29.3842  0.0  0.0  ?  ?  ?  ?  ?  .    303  HOH B    O     1
+ATOM    970 H   H1   . HOH  B ?   303 .    -3.3138    10.9826    29.6694  0.0  0.0  ?  ?  ?  ?  ?  .    303  HOH B   H1     1
+ATOM    971 H   H2   . HOH  B ?   303 .    -3.3766     9.5030    29.9837  0.0  0.0  ?  ?  ?  ?  ?  .    303  HOH B   H2     1
+ATOM    972 O   O    . HOH  B ?   304 .    -8.1849    13.4186    28.6829  0.0  0.0  ?  ?  ?  ?  ?  .    304  HOH B    O     1
+ATOM    973 H   H1   . HOH  B ?   304 .    -8.4528    12.6323    28.2073  0.0  0.0  ?  ?  ?  ?  ?  .    304  HOH B   H1     1
+ATOM    974 H   H2   . HOH  B ?   304 .    -7.5979    13.8752    28.0803  0.0  0.0  ?  ?  ?  ?  ?  .    304  HOH B   H2     1
+ATOM    975 O   O    . HOH  B ?   305 .   -15.2372    10.3552    23.2484  0.0  0.0  ?  ?  ?  ?  ?  .    305  HOH B    O     1
+ATOM    976 H   H1   . HOH  B ?   305 .   -14.5525    10.9950    23.4434  0.0  0.0  ?  ?  ?  ?  ?  .    305  HOH B   H1     1
+ATOM    977 H   H2   . HOH  B ?   305 .   -14.8853     9.5231    23.5648  0.0  0.0  ?  ?  ?  ?  ?  .    305  HOH B   H2     1
+ATOM    978 O   O    . HOH  B ?   306 .   -14.9997     9.9159    13.2806  0.0  0.0  ?  ?  ?  ?  ?  .    306  HOH B    O     1
+ATOM    979 H   H1   . HOH  B ?   306 .   -14.1998    10.2867    13.6533  0.0  0.0  ?  ?  ?  ?  ?  .    306  HOH B   H1     1
+ATOM    980 H   H2   . HOH  B ?   306 .   -15.6973    10.2152    13.8638  0.0  0.0  ?  ?  ?  ?  ?  .    306  HOH B   H2     1
+ATOM    981 O   O    . HOH  B ?   307 .    10.0534    10.6241    35.5821  0.0  0.0  ?  ?  ?  ?  ?  .    307  HOH B    O     1
+ATOM    982 H   H1   . HOH  B ?   307 .     9.6055    10.9857    36.3469  0.0  0.0  ?  ?  ?  ?  ?  .    307  HOH B   H1     1
+ATOM    983 H   H2   . HOH  B ?   307 .     9.7692     9.7107    35.5471  0.0  0.0  ?  ?  ?  ?  ?  .    307  HOH B   H2     1
+ATOM    984 O   O    . HOH  B ?   308 .    -2.6430    16.5351    13.6173  0.0  0.0  ?  ?  ?  ?  ?  .    308  HOH B    O     1
+ATOM    985 H   H1   . HOH  B ?   308 .    -3.2966    16.1262    14.1846  0.0  0.0  ?  ?  ?  ?  ?  .    308  HOH B   H1     1
+ATOM    986 H   H2   . HOH  B ?   308 .    -2.3424    15.8266    13.0482  0.0  0.0  ?  ?  ?  ?  ?  .    308  HOH B   H2     1
+ATOM    987 O   O    . HOH  B ?   309 .   -18.2341     7.2811    12.2322  0.0  0.0  ?  ?  ?  ?  ?  .    309  HOH B    O     1
+ATOM    988 H   H1   . HOH  B ?   309 .   -18.6750     7.4726    13.0600  0.0  0.0  ?  ?  ?  ?  ?  .    309  HOH B   H1     1
+ATOM    989 H   H2   . HOH  B ?   309 .   -17.3113     7.1859    12.4683  0.0  0.0  ?  ?  ?  ?  ?  .    309  HOH B   H2     1
+ATOM    990 O   O    . HOH  B ?   310 .    -6.1061    16.5359    13.4279  0.0  0.0  ?  ?  ?  ?  ?  .    310  HOH B    O     1
+ATOM    991 H   H1   . HOH  B ?   310 .    -5.5317    16.1948    14.1134  0.0  0.0  ?  ?  ?  ?  ?  .    310  HOH B   H1     1
+ATOM    992 H   H2   . HOH  B ?   310 .    -6.2730    15.7846    12.8587  0.0  0.0  ?  ?  ?  ?  ?  .    310  HOH B   H2     1
+ATOM    993 O   O    . HOH  B ?   311 .     4.7608    13.5416    20.1848  0.0  0.0  ?  ?  ?  ?  ?  .    311  HOH B    O     1
+ATOM    994 H   H1   . HOH  B ?   311 .     5.4275    12.9327    19.8668  0.0  0.0  ?  ?  ?  ?  ?  .    311  HOH B   H1     1
+ATOM    995 H   H2   . HOH  B ?   311 .     4.6268    14.1511    19.4590  0.0  0.0  ?  ?  ?  ?  ?  .    311  HOH B   H2     1
+ATOM    996 O   O    . HOH  B ?   312 .   -13.1042     8.2785    10.1528  0.0  0.0  ?  ?  ?  ?  ?  .    312  HOH B    O     1
+ATOM    997 H   H1   . HOH  B ?   312 .   -13.7820     8.6778     9.6075  0.0  0.0  ?  ?  ?  ?  ?  .    312  HOH B   H1     1
+ATOM    998 H   H2   . HOH  B ?   312 .   -13.4611     7.4230    10.3913  0.0  0.0  ?  ?  ?  ?  ?  .    312  HOH B   H2     1
+ATOM    999 O   O    . HOH  B ?   313 .   -14.4244    15.6267    36.5476  0.0  0.0  ?  ?  ?  ?  ?  .    313  HOH B    O     1
+ATOM   1000 H   H1   . HOH  B ?   313 .   -15.0035    15.2496    35.8853  0.0  0.0  ?  ?  ?  ?  ?  .    313  HOH B   H1     1
+ATOM   1001 H   H2   . HOH  B ?   313 .   -14.8956    15.5106    37.3726  0.0  0.0  ?  ?  ?  ?  ?  .    313  HOH B   H2     1
+ATOM   1002 O   O    . HOH  B ?   314 .   -14.2859    12.3661    10.3733  0.0  0.0  ?  ?  ?  ?  ?  .    314  HOH B    O     1
+ATOM   1003 H   H1   . HOH  B ?   314 .   -14.0581    12.8715     9.5929  0.0  0.0  ?  ?  ?  ?  ?  .    314  HOH B   H1     1
+ATOM   1004 H   H2   . HOH  B ?   314 .   -13.4459    12.1828    10.7941  0.0  0.0  ?  ?  ?  ?  ?  .    314  HOH B   H2     1
+ATOM   1005 O   O    . HOH  B ?   315 .   -10.4136    11.5154    23.4574  0.0  0.0  ?  ?  ?  ?  ?  .    315  HOH B    O     1
+ATOM   1006 H   H1   . HOH  B ?   315 .   -10.5286    11.0463    24.2838  0.0  0.0  ?  ?  ?  ?  ?  .    315  HOH B   H1     1
+ATOM   1007 H   H2   . HOH  B ?   315 .   -10.1844    10.8345    22.8249  0.0  0.0  ?  ?  ?  ?  ?  .    315  HOH B   H2     1
+ATOM   1008 O   O    . HOH  B ?   316 .    -4.6133    14.5089    20.2875  0.0  0.0  ?  ?  ?  ?  ?  .    316  HOH B    O     1
+ATOM   1009 H   H1   . HOH  B ?   316 .    -3.6814    14.6470    20.4567  0.0  0.0  ?  ?  ?  ?  ?  .    316  HOH B   H1     1
+ATOM   1010 H   H2   . HOH  B ?   316 .    -4.7807    14.9773    19.4696  0.0  0.0  ?  ?  ?  ?  ?  .    316  HOH B   H2     1
+ATOM   1011 O   O    . HOH  B ?   317 .    -9.9761    -6.4228    12.7605  0.0  0.0  ?  ?  ?  ?  ?  .    317  HOH B    O     1
+ATOM   1012 H   H1   . HOH  B ?   317 .   -10.2388    -5.8092    12.0744  0.0  0.0  ?  ?  ?  ?  ?  .    317  HOH B   H1     1
+ATOM   1013 H   H2   . HOH  B ?   317 .   -10.0139    -7.2823    12.3411  0.0  0.0  ?  ?  ?  ?  ?  .    317  HOH B   H2     1
+ATOM   1014 O   O    . HOH  B ?   318 .   -16.4773     8.1279    19.4980  0.0  0.0  ?  ?  ?  ?  ?  .    318  HOH B    O     1
+ATOM   1015 H   H1   . HOH  B ?   318 .   -16.3421     9.0468    19.7293  0.0  0.0  ?  ?  ?  ?  ?  .    318  HOH B   H1     1
+ATOM   1016 H   H2   . HOH  B ?   318 .   -15.6639     7.6935    19.7548  0.0  0.0  ?  ?  ?  ?  ?  .    318  HOH B   H2     1
+ATOM   1017 O   O    . HOH  B ?   319 .   -15.5445     3.3293     9.3628  0.0  0.0  ?  ?  ?  ?  ?  .    319  HOH B    O     1
+ATOM   1018 H   H1   . HOH  B ?   319 .   -15.3287     4.1394     8.9007  0.0  0.0  ?  ?  ?  ?  ?  .    319  HOH B   H1     1
+ATOM   1019 H   H2   . HOH  B ?   319 .   -15.1666     3.4425    10.2349  0.0  0.0  ?  ?  ?  ?  ?  .    319  HOH B   H2     1
+ATOM   1020 O   O    . HOH  B ?   320 .   -16.0394     6.9087    15.4838  0.0  0.0  ?  ?  ?  ?  ?  .    320  HOH B    O     1
+ATOM   1021 H   H1   . HOH  B ?   320 .   -15.8460     7.1085    14.5679  0.0  0.0  ?  ?  ?  ?  ?  .    320  HOH B   H1     1
+ATOM   1022 H   H2   . HOH  B ?   320 .   -16.2978     5.9871    15.4790  0.0  0.0  ?  ?  ?  ?  ?  .    320  HOH B   H2     1
+ATOM   1023 O   O    . HOH  B ?   321 .    -7.9520    18.5513    20.8420  0.0  0.0  ?  ?  ?  ?  ?  .    321  HOH B    O     1
+ATOM   1024 H   H1   . HOH  B ?   321 .    -7.5744    17.9328    21.4674  0.0  0.0  ?  ?  ?  ?  ?  .    321  HOH B   H1     1
+ATOM   1025 H   H2   . HOH  B ?   321 .    -8.4803    19.1425    21.3784  0.0  0.0  ?  ?  ?  ?  ?  .    321  HOH B   H2     1
+ATOM   1026 O   O    . HOH  B ?   322 .    -9.6071    17.9225     8.7792  0.0  0.0  ?  ?  ?  ?  ?  .    322  HOH B    O     1
+ATOM   1027 H   H1   . HOH  B ?   322 .    -9.7070    17.9041     7.8274  0.0  0.0  ?  ?  ?  ?  ?  .    322  HOH B   H1     1
+ATOM   1028 H   H2   . HOH  B ?   322 .   -10.1339    18.6703     9.0613  0.0  0.0  ?  ?  ?  ?  ?  .    322  HOH B   H2     1
+ATOM   1029 O   O    . HOH  B ?   323 .   -10.1087     2.3780    24.9999  0.0  0.0  ?  ?  ?  ?  ?  .    323  HOH B    O     1
+ATOM   1030 H   H1   . HOH  B ?   323 .   -10.1008     1.6275    24.4059  0.0  0.0  ?  ?  ?  ?  ?  .    323  HOH B   H1     1
+ATOM   1031 H   H2   . HOH  B ?   323 .    -9.4177     2.9524    24.6701  0.0  0.0  ?  ?  ?  ?  ?  .    323  HOH B   H2     1
+ATOM   1032 O   O    . HOH  B ?   324 .   -13.6231    14.1572    12.9127  0.0  0.0  ?  ?  ?  ?  ?  .    324  HOH B    O     1
+ATOM   1033 H   H1   . HOH  B ?   324 .   -13.1247    13.4556    12.4937  0.0  0.0  ?  ?  ?  ?  ?  .    324  HOH B   H1     1
+ATOM   1034 H   H2   . HOH  B ?   324 .   -14.3098    14.3735    12.2820  0.0  0.0  ?  ?  ?  ?  ?  .    324  HOH B   H2     1
+ATOM   1035 O   O    . HOH  B ?   325 .   -19.0137     5.6080    10.1359  0.0  0.0  ?  ?  ?  ?  ?  .    325  HOH B    O     1
+ATOM   1036 H   H1   . HOH  B ?   325 .   -18.8580     6.1390    10.9169  0.0  0.0  ?  ?  ?  ?  ?  .    325  HOH B   H1     1
+ATOM   1037 H   H2   . HOH  B ?   325 .   -18.4736     6.0141     9.4580  0.0  0.0  ?  ?  ?  ?  ?  .    325  HOH B   H2     1
+ATOM   1038 O   O    . HOH  B ?   326 .   -13.1936    14.9738    20.4461  0.0  0.0  ?  ?  ?  ?  ?  .    326  HOH B    O     1
+ATOM   1039 H   H1   . HOH  B ?   326 .   -13.3407    15.9158    20.3610  0.0  0.0  ?  ?  ?  ?  ?  .    326  HOH B   H1     1
+ATOM   1040 H   H2   . HOH  B ?   326 .   -12.2437    14.8728    20.3853  0.0  0.0  ?  ?  ?  ?  ?  .    326  HOH B   H2     1
+ATOM   1041 O   O    . HOH  B ?   327 .   -10.7800    13.3827    17.9922  0.0  0.0  ?  ?  ?  ?  ?  .    327  HOH B    O     1
+ATOM   1042 H   H1   . HOH  B ?   327 .   -10.6918    13.8416    18.8275  0.0  0.0  ?  ?  ?  ?  ?  .    327  HOH B   H1     1
+ATOM   1043 H   H2   . HOH  B ?   327 .   -11.0180    14.0667    17.3664  0.0  0.0  ?  ?  ?  ?  ?  .    327  HOH B   H2     1
+ATOM   1044 O   O    . HOH  B ?   328 .    -7.4993    -9.7318    15.3398  0.0  0.0  ?  ?  ?  ?  ?  .    328  HOH B    O     1
+ATOM   1045 H   H1   . HOH  B ?   328 .    -6.6732   -10.1294    15.0645  0.0  0.0  ?  ?  ?  ?  ?  .    328  HOH B   H1     1
+ATOM   1046 H   H2   . HOH  B ?   328 .    -7.4909    -9.7976    16.2947  0.0  0.0  ?  ?  ?  ?  ?  .    328  HOH B   H2     1
+ATOM   1047 O   O    . HOH  B ?   329 .    -9.0321    11.0931     8.3023  0.0  0.0  ?  ?  ?  ?  ?  .    329  HOH B    O     1
+ATOM   1048 H   H1   . HOH  B ?   329 .    -9.8622    10.6555     8.4911  0.0  0.0  ?  ?  ?  ?  ?  .    329  HOH B   H1     1
+ATOM   1049 H   H2   . HOH  B ?   329 .    -9.0213    11.1864     7.3497  0.0  0.0  ?  ?  ?  ?  ?  .    329  HOH B   H2     1
+ATOM   1050 O   O    . HOH  B ?   330 .   -18.1167     3.0146    10.2739  0.0  0.0  ?  ?  ?  ?  ?  .    330  HOH B    O     1
+ATOM   1051 H   H1   . HOH  B ?   330 .   -18.5122     3.8824    10.1921  0.0  0.0  ?  ?  ?  ?  ?  .    330  HOH B   H1     1
+ATOM   1052 H   H2   . HOH  B ?   330 .   -17.2827     3.0862     9.8097  0.0  0.0  ?  ?  ?  ?  ?  .    330  HOH B   H2     1
+ATOM   1053 O   O    . HOH  B ?   331 .    -4.4059    12.8128    15.0969  0.0  0.0  ?  ?  ?  ?  ?  .    331  HOH B    O     1
+ATOM   1054 H   H1   . HOH  B ?   331 .    -4.3480    12.6674    14.1525  0.0  0.0  ?  ?  ?  ?  ?  .    331  HOH B   H1     1
+ATOM   1055 H   H2   . HOH  B ?   331 .    -3.5521    12.5416    15.4342  0.0  0.0  ?  ?  ?  ?  ?  .    331  HOH B   H2     1
+ATOM   1056 O   O    . HOH  B ?   332 .   -12.5822     3.6021    24.9471  0.0  0.0  ?  ?  ?  ?  ?  .    332  HOH B    O     1
+ATOM   1057 H   H1   . HOH  B ?   332 .   -12.8917     3.8736    25.8113  0.0  0.0  ?  ?  ?  ?  ?  .    332  HOH B   H1     1
+ATOM   1058 H   H2   . HOH  B ?   332 .   -11.8009     3.0786    25.1256  0.0  0.0  ?  ?  ?  ?  ?  .    332  HOH B   H2     1
+ATOM   1059 O   O    . HOH  B ?   333 .   -15.6114    11.8140    17.0435  0.0  0.0  ?  ?  ?  ?  ?  .    333  HOH B    O     1
+ATOM   1060 H   H1   . HOH  B ?   333 .   -15.5006    12.0333    17.9686  0.0  0.0  ?  ?  ?  ?  ?  .    333  HOH B   H1     1
+ATOM   1061 H   H2   . HOH  B ?   333 .   -15.2329    12.5572    16.5737  0.0  0.0  ?  ?  ?  ?  ?  .    333  HOH B   H2     1
+ATOM   1062 O   O    . HOH  B ?   334 .    -8.3121    12.1243    17.6908  0.0  0.0  ?  ?  ?  ?  ?  .    334  HOH B    O     1
+ATOM   1063 H   H1   . HOH  B ?   334 .    -8.2443    12.0191    16.7418  0.0  0.0  ?  ?  ?  ?  ?  .    334  HOH B   H1     1
+ATOM   1064 H   H2   . HOH  B ?   334 .    -9.1659    12.5353    17.8263  0.0  0.0  ?  ?  ?  ?  ?  .    334  HOH B   H2     1
+ATOM   1065 O   O    . HOH  B ?   335 .   -15.9263    10.6388    20.5841  0.0  0.0  ?  ?  ?  ?  ?  .    335  HOH B    O     1
+ATOM   1066 H   H1   . HOH  B ?   335 .   -15.4581    11.4334    20.3279  0.0  0.0  ?  ?  ?  ?  ?  .    335  HOH B   H1     1
+ATOM   1067 H   H2   . HOH  B ?   335 .   -15.6936    10.5090    21.5035  0.0  0.0  ?  ?  ?  ?  ?  .    335  HOH B   H2     1
+ATOM   1068 O   O    . HOH  B ?   336 .     1.0192    -9.8763     8.4196  0.0  0.0  ?  ?  ?  ?  ?  .    336  HOH B    O     1
+ATOM   1069 H   H1   . HOH  B ?   336 .     1.3885    -9.9102     7.5372  0.0  0.0  ?  ?  ?  ?  ?  .    336  HOH B   H1     1
+ATOM   1070 H   H2   . HOH  B ?   336 .     0.0815    -9.7419     8.2823  0.0  0.0  ?  ?  ?  ?  ?  .    336  HOH B   H2     1
+ATOM   1071 O   O    . HOH  B ?   337 .     7.2594   -10.0854    27.4781  0.0  0.0  ?  ?  ?  ?  ?  .    337  HOH B    O     1
+ATOM   1072 H   H1   . HOH  B ?   337 .     6.9270    -9.2486    27.8027  0.0  0.0  ?  ?  ?  ?  ?  .    337  HOH B   H1     1
+ATOM   1073 H   H2   . HOH  B ?   337 .     7.9418   -10.3311    28.1028  0.0  0.0  ?  ?  ?  ?  ?  .    337  HOH B   H2     1
+ATOM   1074 O   O    . HOH  B ?   338 .    -1.0277    17.4171    15.6187  0.0  0.0  ?  ?  ?  ?  ?  .    338  HOH B    O     1
+ATOM   1075 H   H1   . HOH  B ?   338 .    -1.5949    17.8880    16.2293  0.0  0.0  ?  ?  ?  ?  ?  .    338  HOH B   H1     1
+ATOM   1076 H   H2   . HOH  B ?   338 .    -1.6003    17.1893    14.8863  0.0  0.0  ?  ?  ?  ?  ?  .    338  HOH B   H2     1
+ATOM   1077 O   O    . HOH  B ?   339 .   -18.8866   -10.5320    33.5497  0.0  0.0  ?  ?  ?  ?  ?  .    339  HOH B    O     1
+ATOM   1078 H   H1   . HOH  B ?   339 .   -18.8607   -11.4327    33.2267  0.0  0.0  ?  ?  ?  ?  ?  .    339  HOH B   H1     1
+ATOM   1079 H   H2   . HOH  B ?   339 .   -18.7080   -10.6080    34.4870  0.0  0.0  ?  ?  ?  ?  ?  .    339  HOH B   H2     1
+ATOM   1080 O   O    . HOH  B ?   340 .   -18.8334     5.3667    23.2847  0.0  0.0  ?  ?  ?  ?  ?  .    340  HOH B    O     1
+ATOM   1081 H   H1   . HOH  B ?   340 .   -19.7476     5.3145    23.5635  0.0  0.0  ?  ?  ?  ?  ?  .    340  HOH B   H1     1
+ATOM   1082 H   H2   . HOH  B ?   340 .   -18.7893     6.1624    22.7545  0.0  0.0  ?  ?  ?  ?  ?  .    340  HOH B   H2     1
+ATOM   1083 O   O    . HOH  B ?   341 .   -14.3146    13.7479    15.5113  0.0  0.0  ?  ?  ?  ?  ?  .    341  HOH B    O     1
+ATOM   1084 H   H1   . HOH  B ?   341 .   -13.9258    14.5133    15.9346  0.0  0.0  ?  ?  ?  ?  ?  .    341  HOH B   H1     1
+ATOM   1085 H   H2   . HOH  B ?   341 .   -14.0963    13.8493    14.5848  0.0  0.0  ?  ?  ?  ?  ?  .    341  HOH B   H2     1
+ATOM   1086 O   O    . HOH  B ?   342 .    -9.0098    -9.4681    22.7501  0.0  0.0  ?  ?  ?  ?  ?  .    342  HOH B    O     1
+ATOM   1087 H   H1   . HOH  B ?   342 .    -9.0386    -9.2839    23.6889  0.0  0.0  ?  ?  ?  ?  ?  .    342  HOH B   H1     1
+ATOM   1088 H   H2   . HOH  B ?   342 .    -8.7084    -8.6503    22.3542  0.0  0.0  ?  ?  ?  ?  ?  .    342  HOH B   H2     1
+ATOM   1089 O   O    . HOH  B ?   343 .    -9.2090     7.4810    31.8456  0.0  0.0  ?  ?  ?  ?  ?  .    343  HOH B    O     1
+ATOM   1090 H   H1   . HOH  B ?   343 .    -8.4293     7.5445    31.2939  0.0  0.0  ?  ?  ?  ?  ?  .    343  HOH B   H1     1
+ATOM   1091 H   H2   . HOH  B ?   343 .    -9.0622     8.1202    32.5429  0.0  0.0  ?  ?  ?  ?  ?  .    343  HOH B   H2     1
+ATOM   1092 O   O    . HOH  B ?   344 .   -16.4889     7.3712    25.7491  0.0  0.0  ?  ?  ?  ?  ?  .    344  HOH B    O     1
+ATOM   1093 H   H1   . HOH  B ?   344 .   -17.2969     7.2166    26.2385  0.0  0.0  ?  ?  ?  ?  ?  .    344  HOH B   H1     1
+ATOM   1094 H   H2   . HOH  B ?   344 .   -16.0818     8.1182    26.1877  0.0  0.0  ?  ?  ?  ?  ?  .    344  HOH B   H2     1
+ATOM   1095 O   O    . HOH  B ?   345 .     5.4218    -0.7223    21.5957  0.0  0.0  ?  ?  ?  ?  ?  .    345  HOH B    O     1
+ATOM   1096 H   H1   . HOH  B ?   345 .     5.0161    -0.1772    22.2699  0.0  0.0  ?  ?  ?  ?  ?  .    345  HOH B   H1     1
+ATOM   1097 H   H2   . HOH  B ?   345 .     4.8491    -1.4863    21.5281  0.0  0.0  ?  ?  ?  ?  ?  .    345  HOH B   H2     1
+ATOM   1098 O   O    . HOH  B ?   346 .   -16.9794    10.8637    14.8381  0.0  0.0  ?  ?  ?  ?  ?  .    346  HOH B    O     1
+ATOM   1099 H   H1   . HOH  B ?   346 .   -16.7094    11.2222    15.6835  0.0  0.0  ?  ?  ?  ?  ?  .    346  HOH B   H1     1
+ATOM   1100 H   H2   . HOH  B ?   346 .   -17.9360    10.8677    14.8702  0.0  0.0  ?  ?  ?  ?  ?  .    346  HOH B   H2     1
+ATOM   1101 O   O    . HOH  B ?   347 .    -4.7137    12.1384    26.8876  0.0  0.0  ?  ?  ?  ?  ?  .    347  HOH B    O     1
+ATOM   1102 H   H1   . HOH  B ?   347 .    -4.0334    12.1493    26.2142  0.0  0.0  ?  ?  ?  ?  ?  .    347  HOH B   H1     1
+ATOM   1103 H   H2   . HOH  B ?   347 .    -5.2153    11.3430    26.7091  0.0  0.0  ?  ?  ?  ?  ?  .    347  HOH B   H2     1
+ATOM   1104 O   O    . HOH  B ?   348 .   -13.1897    11.1595    15.1230  0.0  0.0  ?  ?  ?  ?  ?  .    348  HOH B    O     1
+ATOM   1105 H   H1   . HOH  B ?   348 .   -13.6193    11.9727    15.3883  0.0  0.0  ?  ?  ?  ?  ?  .    348  HOH B   H1     1
+ATOM   1106 H   H2   . HOH  B ?   348 .   -13.6009    10.4839    15.6621  0.0  0.0  ?  ?  ?  ?  ?  .    348  HOH B   H2     1
+ATOM   1107 O   O    . HOH  B ?   349 .    -7.6976    14.1999    35.8465  0.0  0.0  ?  ?  ?  ?  ?  .    349  HOH B    O     1
+ATOM   1108 H   H1   . HOH  B ?   349 .    -8.1948    14.2986    36.6584  0.0  0.0  ?  ?  ?  ?  ?  .    349  HOH B   H1     1
+ATOM   1109 H   H2   . HOH  B ?   349 .    -8.3626    14.1838    35.1582  0.0  0.0  ?  ?  ?  ?  ?  .    349  HOH B   H2     1
+ATOM   1110 O   O    . HOH  B ?   350 .    -7.5401    16.8480    16.9316  0.0  0.0  ?  ?  ?  ?  ?  .    350  HOH B    O     1
+ATOM   1111 H   H1   . HOH  B ?   350 .    -8.3263    16.5939    16.4484  0.0  0.0  ?  ?  ?  ?  ?  .    350  HOH B   H1     1
+ATOM   1112 H   H2   . HOH  B ?   350 .    -7.1371    17.5291    16.3930  0.0  0.0  ?  ?  ?  ?  ?  .    350  HOH B   H2     1
+ATOM   1113 O   O    . HOH  B ?   351 .    -9.4858    14.0674    22.8208  0.0  0.0  ?  ?  ?  ?  ?  .    351  HOH B    O     1
+ATOM   1114 H   H1   . HOH  B ?   351 .    -8.6320    13.9069    22.4190  0.0  0.0  ?  ?  ?  ?  ?  .    351  HOH B   H1     1
+ATOM   1115 H   H2   . HOH  B ?   351 .    -9.8028    13.1982    23.0663  0.0  0.0  ?  ?  ?  ?  ?  .    351  HOH B   H2     1
+ATOM   1116 O   O    . HOH  B ?   352 .    -9.9264     7.2839     9.5025  0.0  0.0  ?  ?  ?  ?  ?  .    352  HOH B    O     1
+ATOM   1117 H   H1   . HOH  B ?   352 .   -10.2187     8.1717     9.2962  0.0  0.0  ?  ?  ?  ?  ?  .    352  HOH B   H1     1
+ATOM   1118 H   H2   . HOH  B ?   352 .    -9.1695     7.4075    10.0752  0.0  0.0  ?  ?  ?  ?  ?  .    352  HOH B   H2     1
+ATOM   1119 O   O    . HOH  B ?   353 .    -6.8112   -10.6773     9.2580  0.0  0.0  ?  ?  ?  ?  ?  .    353  HOH B    O     1
+ATOM   1120 H   H1   . HOH  B ?   353 .    -7.0567   -11.0421     8.4077  0.0  0.0  ?  ?  ?  ?  ?  .    353  HOH B   H1     1
+ATOM   1121 H   H2   . HOH  B ?   353 .    -6.6013    -9.7616     9.0747  0.0  0.0  ?  ?  ?  ?  ?  .    353  HOH B   H2     1
+ATOM   1122 O   O    . HOH  B ?   354 .   -16.9056   -10.2730    11.6487  0.0  0.0  ?  ?  ?  ?  ?  .    354  HOH B    O     1
+ATOM   1123 H   H1   . HOH  B ?   354 .   -16.2200   -10.2667    10.9808  0.0  0.0  ?  ?  ?  ?  ?  .    354  HOH B   H1     1
+ATOM   1124 H   H2   . HOH  B ?   354 .   -16.6959    -9.5303    12.2150  0.0  0.0  ?  ?  ?  ?  ?  .    354  HOH B   H2     1
+ATOM   1125 O   O    . HOH  B ?   355 .   -10.7277    11.3846    14.0428  0.0  0.0  ?  ?  ?  ?  ?  .    355  HOH B    O     1
+ATOM   1126 H   H1   . HOH  B ?   355 .   -11.5651    11.2625    14.4901  0.0  0.0  ?  ?  ?  ?  ?  .    355  HOH B   H1     1
+ATOM   1127 H   H2   . HOH  B ?   355 .   -10.1322    11.6896    14.7274  0.0  0.0  ?  ?  ?  ?  ?  .    355  HOH B   H2     1
+ATOM   1128 O   O    . HOH  B ?   356 .     8.9495    13.3677    17.6226  0.0  0.0  ?  ?  ?  ?  ?  .    356  HOH B    O     1
+ATOM   1129 H   H1   . HOH  B ?   356 .     8.5855    12.5788    18.0242  0.0  0.0  ?  ?  ?  ?  ?  .    356  HOH B   H1     1
+ATOM   1130 H   H2   . HOH  B ?   356 .     8.3816    14.0757    17.9267  0.0  0.0  ?  ?  ?  ?  ?  .    356  HOH B   H2     1
+ATOM   1131 O   O    . HOH  B ?   357 .   -10.3964     4.1240    28.4889  0.0  0.0  ?  ?  ?  ?  ?  .    357  HOH B    O     1
+ATOM   1132 H   H1   . HOH  B ?   357 .   -11.1683     4.3638    29.0016  0.0  0.0  ?  ?  ?  ?  ?  .    357  HOH B   H1     1
+ATOM   1133 H   H2   . HOH  B ?   357 .   -10.6008     3.2570    28.1386  0.0  0.0  ?  ?  ?  ?  ?  .    357  HOH B   H2     1
+ATOM   1134 O   O    . HOH  B ?   358 .   -12.4344     9.4916    20.9191  0.0  0.0  ?  ?  ?  ?  ?  .    358  HOH B    O     1
+ATOM   1135 H   H1   . HOH  B ?   358 .   -11.5297     9.5076    21.2312  0.0  0.0  ?  ?  ?  ?  ?  .    358  HOH B   H1     1
+ATOM   1136 H   H2   . HOH  B ?   358 .   -12.4514    10.1229    20.1998  0.0  0.0  ?  ?  ?  ?  ?  .    358  HOH B   H2     1
+ATOM   1137 O   O    . HOH  B ?   359 .     4.8548    15.0671    15.3777  0.0  0.0  ?  ?  ?  ?  ?  .    359  HOH B    O     1
+ATOM   1138 H   H1   . HOH  B ?   359 .     4.0444    14.6562    15.0767  0.0  0.0  ?  ?  ?  ?  ?  .    359  HOH B   H1     1
+ATOM   1139 H   H2   . HOH  B ?   359 .     5.4577    14.9777    14.6397  0.0  0.0  ?  ?  ?  ?  ?  .    359  HOH B   H2     1
+ATOM   1140 O   O    . HOH  B ?   360 .     3.9904     9.1953    25.0831  0.0  0.0  ?  ?  ?  ?  ?  .    360  HOH B    O     1
+ATOM   1141 H   H1   . HOH  B ?   360 .     4.8799     9.0004    24.7880  0.0  0.0  ?  ?  ?  ?  ?  .    360  HOH B   H1     1
+ATOM   1142 H   H2   . HOH  B ?   360 .     3.9600     8.8719    25.9835  0.0  0.0  ?  ?  ?  ?  ?  .    360  HOH B   H2     1
+ATOM   1143 O   O    . HOH  B ?   361 .   -12.0295     8.1210    31.7347  0.0  0.0  ?  ?  ?  ?  ?  .    361  HOH B    O     1
+ATOM   1144 H   H1   . HOH  B ?   361 .   -12.3241     7.3678    32.2467  0.0  0.0  ?  ?  ?  ?  ?  .    361  HOH B   H1     1
+ATOM   1145 H   H2   . HOH  B ?   361 .   -11.0880     7.9853    31.6280  0.0  0.0  ?  ?  ?  ?  ?  .    361  HOH B   H2     1
+ATOM   1146 O   O    . HOH  B ?   362 .    -7.5306    -9.9927    18.0845  0.0  0.0  ?  ?  ?  ?  ?  .    362  HOH B    O     1
+ATOM   1147 H   H1   . HOH  B ?   362 .    -7.1018   -10.8078    18.3451  0.0  0.0  ?  ?  ?  ?  ?  .    362  HOH B   H1     1
+ATOM   1148 H   H2   . HOH  B ?   362 .    -8.3152    -9.9488    18.6312  0.0  0.0  ?  ?  ?  ?  ?  .    362  HOH B   H2     1
+ATOM   1149 O   O    . HOH  B ?   363 .     9.2967    16.6172    17.1258  0.0  0.0  ?  ?  ?  ?  ?  .    363  HOH B    O     1
+ATOM   1150 H   H1   . HOH  B ?   363 .     8.5352    16.2242    17.5522  0.0  0.0  ?  ?  ?  ?  ?  .    363  HOH B   H1     1
+ATOM   1151 H   H2   . HOH  B ?   363 .    10.0482    16.1802    17.5264  0.0  0.0  ?  ?  ?  ?  ?  .    363  HOH B   H2     1
+ATOM   1152 O   O    . HOH  B ?   364 .    -6.7576    14.2197    12.0740  0.0  0.0  ?  ?  ?  ?  ?  .    364  HOH B    O     1
+ATOM   1153 H   H1   . HOH  B ?   364 .    -7.4876    14.2110    12.6931  0.0  0.0  ?  ?  ?  ?  ?  .    364  HOH B   H1     1
+ATOM   1154 H   H2   . HOH  B ?   364 .    -7.0885    13.7536    11.3063  0.0  0.0  ?  ?  ?  ?  ?  .    364  HOH B   H2     1
+ATOM   1155 O   O    . HOH  B ?   365 .   -12.0933    11.8607    31.7638  0.0  0.0  ?  ?  ?  ?  ?  .    365  HOH B    O     1
+ATOM   1156 H   H1   . HOH  B ?   365 .   -11.5176    11.5358    31.0716  0.0  0.0  ?  ?  ?  ?  ?  .    365  HOH B   H1     1
+ATOM   1157 H   H2   . HOH  B ?   365 .   -12.2939    12.7606    31.5064  0.0  0.0  ?  ?  ?  ?  ?  .    365  HOH B   H2     1
+ATOM   1158 O   O    . HOH  B ?   366 .     8.0580    16.8994    26.5784  0.0  0.0  ?  ?  ?  ?  ?  .    366  HOH B    O     1
+ATOM   1159 H   H1   . HOH  B ?   366 .     8.6205    16.6908    27.3243  0.0  0.0  ?  ?  ?  ?  ?  .    366  HOH B   H1     1
+ATOM   1160 H   H2   . HOH  B ?   366 .     7.1715    16.9014    26.9394  0.0  0.0  ?  ?  ?  ?  ?  .    366  HOH B   H2     1
+ATOM   1161 O   O    . HOH  B ?   367 .   -12.7213    -9.6621    27.0185  0.0  0.0  ?  ?  ?  ?  ?  .    367  HOH B    O     1
+ATOM   1162 H   H1   . HOH  B ?   367 .   -12.2578   -10.4673    26.7882  0.0  0.0  ?  ?  ?  ?  ?  .    367  HOH B   H1     1
+ATOM   1163 H   H2   . HOH  B ?   367 .   -13.3337    -9.9258    27.7053  0.0  0.0  ?  ?  ?  ?  ?  .    367  HOH B   H2     1
+ATOM   1164 O   O    . HOH  B ?   368 .    -3.9946     0.7717     8.7190  0.0  0.0  ?  ?  ?  ?  ?  .    368  HOH B    O     1
+ATOM   1165 H   H1   . HOH  B ?   368 .    -4.6824     1.4145     8.8924  0.0  0.0  ?  ?  ?  ?  ?  .    368  HOH B   H1     1
+ATOM   1166 H   H2   . HOH  B ?   368 .    -4.1418     0.0822     9.3664  0.0  0.0  ?  ?  ?  ?  ?  .    368  HOH B   H2     1
+ATOM   1167 O   O    . HOH  B ?   369 .    -8.4381     4.1333    30.3799  0.0  0.0  ?  ?  ?  ?  ?  .    369  HOH B    O     1
+ATOM   1168 H   H1   . HOH  B ?   369 .    -7.6942     4.5829    29.9792  0.0  0.0  ?  ?  ?  ?  ?  .    369  HOH B   H1     1
+ATOM   1169 H   H2   . HOH  B ?   369 .    -9.1203     4.1529    29.7087  0.0  0.0  ?  ?  ?  ?  ?  .    369  HOH B   H2     1
+ATOM   1170 O   O    . HOH  B ?   370 .    -5.1525     1.7981    11.7017  0.0  0.0  ?  ?  ?  ?  ?  .    370  HOH B    O     1
+ATOM   1171 H   H1   . HOH  B ?   370 .    -5.7726     1.7873    12.4308  0.0  0.0  ?  ?  ?  ?  ?  .    370  HOH B   H1     1
+ATOM   1172 H   H2   . HOH  B ?   370 .    -5.6830     2.0285    10.9389  0.0  0.0  ?  ?  ?  ?  ?  .    370  HOH B   H2     1
+ATOM   1173 O   O    . HOH  B ?   371 .    -9.3083     8.1460    17.4276  0.0  0.0  ?  ?  ?  ?  ?  .    371  HOH B    O     1
+ATOM   1174 H   H1   . HOH  B ?   371 .   -10.1924     8.4726    17.2604  0.0  0.0  ?  ?  ?  ?  ?  .    371  HOH B   H1     1
+ATOM   1175 H   H2   . HOH  B ?   371 .    -9.4340     7.4075    18.0235  0.0  0.0  ?  ?  ?  ?  ?  .    371  HOH B   H2     1
+ATOM   1176 O   O    . HOH  B ?   372 .    -0.1623     3.6402    12.4544  0.0  0.0  ?  ?  ?  ?  ?  .    372  HOH B    O     1
+ATOM   1177 H   H1   . HOH  B ?   372 .    -0.1853     4.4627    12.9435  0.0  0.0  ?  ?  ?  ?  ?  .    372  HOH B   H1     1
+ATOM   1178 H   H2   . HOH  B ?   372 .    -1.0716     3.4889    12.1963  0.0  0.0  ?  ?  ?  ?  ?  .    372  HOH B   H2     1
+ATOM   1179 O   O    . HOH  B ?   373 .   -13.4040    17.6698    20.3716  0.0  0.0  ?  ?  ?  ?  ?  .    373  HOH B    O     1
+ATOM   1180 H   H1   . HOH  B ?   373 .   -12.5891    18.0756    20.0758  0.0  0.0  ?  ?  ?  ?  ?  .    373  HOH B   H1     1
+ATOM   1181 H   H2   . HOH  B ?   373 .   -13.8428    18.3537    20.8776  0.0  0.0  ?  ?  ?  ?  ?  .    373  HOH B   H2     1
+ATOM   1182 O   O    . HOH  B ?   374 .   -10.3822    11.5775    33.8629  0.0  0.0  ?  ?  ?  ?  ?  .    374  HOH B    O     1
+ATOM   1183 H   H1   . HOH  B ?   374 .   -10.9884    11.6797    33.1292  0.0  0.0  ?  ?  ?  ?  ?  .    374  HOH B   H1     1
+ATOM   1184 H   H2   . HOH  B ?   374 .   -10.0449    12.4594    34.0201  0.0  0.0  ?  ?  ?  ?  ?  .    374  HOH B   H2     1
+ATOM   1185 O   O    . HOH  B ?   375 .     6.9007   -11.2999    19.6312  0.0  0.0  ?  ?  ?  ?  ?  .    375  HOH B    O     1
+ATOM   1186 H   H1   . HOH  B ?   375 .     7.1743   -12.1370    20.0062  0.0  0.0  ?  ?  ?  ?  ?  .    375  HOH B   H1     1
+ATOM   1187 H   H2   . HOH  B ?   375 .     7.6010   -10.6912    19.8665  0.0  0.0  ?  ?  ?  ?  ?  .    375  HOH B   H2     1
+ATOM   1188 O   O    . HOH  B ?   376 .    -7.7048     7.7455    15.1991  0.0  0.0  ?  ?  ?  ?  ?  .    376  HOH B    O     1
+ATOM   1189 H   H1   . HOH  B ?   376 .    -8.1488     7.8487    16.0408  0.0  0.0  ?  ?  ?  ?  ?  .    376  HOH B   H1     1
+ATOM   1190 H   H2   . HOH  B ?   376 .    -8.1848     8.3200    14.6026  0.0  0.0  ?  ?  ?  ?  ?  .    376  HOH B   H2     1
+ATOM   1191 O   O    . HOH  B ?   377 .     4.5845     8.0453    17.9030  0.0  0.0  ?  ?  ?  ?  ?  .    377  HOH B    O     1
+ATOM   1192 H   H1   . HOH  B ?   377 .     4.7146     7.2863    18.4717  0.0  0.0  ?  ?  ?  ?  ?  .    377  HOH B   H1     1
+ATOM   1193 H   H2   . HOH  B ?   377 .     4.2726     7.6756    17.0770  0.0  0.0  ?  ?  ?  ?  ?  .    377  HOH B   H2     1
+ATOM   1194 O   O    . HOH  B ?   378 .   -18.5757    17.6350    22.4950  0.0  0.0  ?  ?  ?  ?  ?  .    378  HOH B    O     1
+ATOM   1195 H   H1   . HOH  B ?   378 .   -18.4507    18.5637    22.6900  0.0  0.0  ?  ?  ?  ?  ?  .    378  HOH B   H1     1
+ATOM   1196 H   H2   . HOH  B ?   378 .   -17.8516    17.4131    21.9096  0.0  0.0  ?  ?  ?  ?  ?  .    378  HOH B   H2     1
+ATOM   1197 O   O    . HOH  B ?   379 .   -13.4519     8.8489    25.0254  0.0  0.0  ?  ?  ?  ?  ?  .    379  HOH B    O     1
+ATOM   1198 H   H1   . HOH  B ?   379 .   -12.9703     8.0294    25.1386  0.0  0.0  ?  ?  ?  ?  ?  .    379  HOH B   H1     1
+ATOM   1199 H   H2   . HOH  B ?   379 .   -14.0333     8.8925    25.7845  0.0  0.0  ?  ?  ?  ?  ?  .    379  HOH B   H2     1
+ATOM   1200 O   O    . HOH  B ?   380 .     4.9209     2.7192     8.1169  0.0  0.0  ?  ?  ?  ?  ?  .    380  HOH B    O     1
+ATOM   1201 H   H1   . HOH  B ?   380 .     5.1743     1.8183     8.3177  0.0  0.0  ?  ?  ?  ?  ?  .    380  HOH B   H1     1
+ATOM   1202 H   H2   . HOH  B ?   380 .     4.0470     2.6430     7.7338  0.0  0.0  ?  ?  ?  ?  ?  .    380  HOH B   H2     1
+ATOM   1203 O   O    . HOH  B ?   381 .    -1.8511    15.9161     9.5611  0.0  0.0  ?  ?  ?  ?  ?  .    381  HOH B    O     1
+ATOM   1204 H   H1   . HOH  B ?   381 .    -1.7602    15.5163    10.4260  0.0  0.0  ?  ?  ?  ?  ?  .    381  HOH B   H1     1
+ATOM   1205 H   H2   . HOH  B ?   381 .    -2.7906    15.8862     9.3804  0.0  0.0  ?  ?  ?  ?  ?  .    381  HOH B   H2     1
+ATOM   1206 O   O    . HOH  B ?   382 .   -12.5628    -5.8496     8.9186  0.0  0.0  ?  ?  ?  ?  ?  .    382  HOH B    O     1
+ATOM   1207 H   H1   . HOH  B ?   382 .   -12.0032    -5.5365     9.6292  0.0  0.0  ?  ?  ?  ?  ?  .    382  HOH B   H1     1
+ATOM   1208 H   H2   . HOH  B ?   382 .   -13.1591    -6.4698     9.3382  0.0  0.0  ?  ?  ?  ?  ?  .    382  HOH B   H2     1
+ATOM   1209 O   O    . HOH  B ?   383 .    -9.7955    16.4756    11.1147  0.0  0.0  ?  ?  ?  ?  ?  .    383  HOH B    O     1
+ATOM   1210 H   H1   . HOH  B ?   383 .    -9.2390    17.0537    11.6366  0.0  0.0  ?  ?  ?  ?  ?  .    383  HOH B   H1     1
+ATOM   1211 H   H2   . HOH  B ?   383 .    -9.8092    16.8762    10.2455  0.0  0.0  ?  ?  ?  ?  ?  .    383  HOH B   H2     1
+ATOM   1212 O   O    . HOH  B ?   384 .   -14.4915    12.0235    26.3829  0.0  0.0  ?  ?  ?  ?  ?  .    384  HOH B    O     1
+ATOM   1213 H   H1   . HOH  B ?   384 .   -14.0767    11.9006    25.5290  0.0  0.0  ?  ?  ?  ?  ?  .    384  HOH B   H1     1
+ATOM   1214 H   H2   . HOH  B ?   384 .   -13.9217    12.6423    26.8397  0.0  0.0  ?  ?  ?  ?  ?  .    384  HOH B   H2     1
+ATOM   1215 O   O    . HOH  B ?   385 .    -9.1056    16.7759    19.1704  0.0  0.0  ?  ?  ?  ?  ?  .    385  HOH B    O     1
+ATOM   1216 H   H1   . HOH  B ?   385 .    -8.4843    16.7552    18.4425  0.0  0.0  ?  ?  ?  ?  ?  .    385  HOH B   H1     1
+ATOM   1217 H   H2   . HOH  B ?   385 .    -8.7600    17.4445    19.7619  0.0  0.0  ?  ?  ?  ?  ?  .    385  HOH B   H2     1
+ATOM   1218 O   O    . HOH  B ?   386 .    -3.7633    11.0642    32.9145  0.0  0.0  ?  ?  ?  ?  ?  .    386  HOH B    O     1
+ATOM   1219 H   H1   . HOH  B ?   386 .    -3.9994    11.9886    32.8360  0.0  0.0  ?  ?  ?  ?  ?  .    386  HOH B   H1     1
+ATOM   1220 H   H2   . HOH  B ?   386 .    -2.8148    11.0471    32.7874  0.0  0.0  ?  ?  ?  ?  ?  .    386  HOH B   H2     1
+ATOM   1221 O   O    . HOH  B ?   387 .   -18.8998    17.2348    14.0810  0.0  0.0  ?  ?  ?  ?  ?  .    387  HOH B    O     1
+ATOM   1222 H   H1   . HOH  B ?   387 .   -17.9571    17.2223    13.9156  0.0  0.0  ?  ?  ?  ?  ?  .    387  HOH B   H1     1
+ATOM   1223 H   H2   . HOH  B ?   387 .   -19.2803    16.7691    13.3363  0.0  0.0  ?  ?  ?  ?  ?  .    387  HOH B   H2     1
+ATOM   1224 O   O    . HOH  B ?   388 .     6.6844    11.8387    18.9110  0.0  0.0  ?  ?  ?  ?  ?  .    388  HOH B    O     1
+ATOM   1225 H   H1   . HOH  B ?   388 .     6.2257    12.0533    18.0987  0.0  0.0  ?  ?  ?  ?  ?  .    388  HOH B   H1     1
+ATOM   1226 H   H2   . HOH  B ?   388 .     6.7201    10.8822    18.9209  0.0  0.0  ?  ?  ?  ?  ?  .    388  HOH B   H2     1
+ATOM   1227 O   O    . HOH  B ?   389 .    -1.9451    14.9734    20.8625  0.0  0.0  ?  ?  ?  ?  ?  .    389  HOH B    O     1
+ATOM   1228 H   H1   . HOH  B ?   389 .    -1.3954    15.0383    21.6434  0.0  0.0  ?  ?  ?  ?  ?  .    389  HOH B   H1     1
+ATOM   1229 H   H2   . HOH  B ?   389 .    -1.4246    14.4601    20.2445  0.0  0.0  ?  ?  ?  ?  ?  .    389  HOH B   H2     1
+ATOM   1230 O   O    . HOH  B ?   390 .   -17.1430    14.4334    15.5071  0.0  0.0  ?  ?  ?  ?  ?  .    390  HOH B    O     1
+ATOM   1231 H   H1   . HOH  B ?   390 .   -16.9151    15.2828    15.8850  0.0  0.0  ?  ?  ?  ?  ?  .    390  HOH B   H1     1
+ATOM   1232 H   H2   . HOH  B ?   390 .   -16.3025    14.0464    15.2621  0.0  0.0  ?  ?  ?  ?  ?  .    390  HOH B   H2     1
+ATOM   1233 O   O    . HOH  B ?   391 .   -18.0309    15.4645     7.3479  0.0  0.0  ?  ?  ?  ?  ?  .    391  HOH B    O     1
+ATOM   1234 H   H1   . HOH  B ?   391 .   -17.5054    16.0345     6.7865  0.0  0.0  ?  ?  ?  ?  ?  .    391  HOH B   H1     1
+ATOM   1235 H   H2   . HOH  B ?   391 .   -18.6855    15.0866     6.7606  0.0  0.0  ?  ?  ?  ?  ?  .    391  HOH B   H2     1
+ATOM   1236 O   O    . HOH  B ?   392 .     9.4771    16.1256    22.4233  0.0  0.0  ?  ?  ?  ?  ?  .    392  HOH B    O     1
+ATOM   1237 H   H1   . HOH  B ?   392 .     9.9633    15.5285    21.8547  0.0  0.0  ?  ?  ?  ?  ?  .    392  HOH B   H1     1
+ATOM   1238 H   H2   . HOH  B ?   392 .    10.0633    16.8727    22.5439  0.0  0.0  ?  ?  ?  ?  ?  .    392  HOH B   H2     1
+ATOM   1239 O   O    . HOH  B ?   393 .     1.3605     4.0666    16.1164  0.0  0.0  ?  ?  ?  ?  ?  .    393  HOH B    O     1
+ATOM   1240 H   H1   . HOH  B ?   393 .     1.0072     4.9241    15.8798  0.0  0.0  ?  ?  ?  ?  ?  .    393  HOH B   H1     1
+ATOM   1241 H   H2   . HOH  B ?   393 .     2.2937     4.1267    15.9118  0.0  0.0  ?  ?  ?  ?  ?  .    393  HOH B   H2     1
+ATOM   1242 O   O    . HOH  B ?   394 .   -18.1699     7.5507    21.6469  0.0  0.0  ?  ?  ?  ?  ?  .    394  HOH B    O     1
+ATOM   1243 H   H1   . HOH  B ?   394 .   -18.8764     8.1923    21.5737  0.0  0.0  ?  ?  ?  ?  ?  .    394  HOH B   H1     1
+ATOM   1244 H   H2   . HOH  B ?   394 .   -17.6750     7.6448    20.8330  0.0  0.0  ?  ?  ?  ?  ?  .    394  HOH B   H2     1
+ATOM   1245 O   O    . HOH  B ?   395 .   -16.7377    15.4858    25.4533  0.0  0.0  ?  ?  ?  ?  ?  .    395  HOH B    O     1
+ATOM   1246 H   H1   . HOH  B ?   395 .   -16.6634    15.3203    24.5135  0.0  0.0  ?  ?  ?  ?  ?  .    395  HOH B   H1     1
+ATOM   1247 H   H2   . HOH  B ?   395 .   -16.1048    16.1831    25.6249  0.0  0.0  ?  ?  ?  ?  ?  .    395  HOH B   H2     1
+ATOM   1248 O   O    . HOH  B ?   396 .    -6.9983    10.4814    12.8240  0.0  0.0  ?  ?  ?  ?  ?  .    396  HOH B    O     1
+ATOM   1249 H   H1   . HOH  B ?   396 .    -6.7059    10.3330    11.9247  0.0  0.0  ?  ?  ?  ?  ?  .    396  HOH B   H1     1
+ATOM   1250 H   H2   . HOH  B ?   396 .    -7.8092     9.9785    12.8988  0.0  0.0  ?  ?  ?  ?  ?  .    396  HOH B   H2     1
+ATOM   1251 O   O    . HOH  B ?   397 .   -16.6925    -4.8074     9.0233  0.0  0.0  ?  ?  ?  ?  ?  .    397  HOH B    O     1
+ATOM   1252 H   H1   . HOH  B ?   397 .   -15.9252    -4.5747     8.5006  0.0  0.0  ?  ?  ?  ?  ?  .    397  HOH B   H1     1
+ATOM   1253 H   H2   . HOH  B ?   397 .   -16.3673    -4.8470     9.9226  0.0  0.0  ?  ?  ?  ?  ?  .    397  HOH B   H2     1
+ATOM   1254 O   O    . HOH  B ?   398 .    -3.1532    11.5104     7.6061  0.0  0.0  ?  ?  ?  ?  ?  .    398  HOH B    O     1
+ATOM   1255 H   H1   . HOH  B ?   398 .    -2.2911    11.7924     7.3002  0.0  0.0  ?  ?  ?  ?  ?  .    398  HOH B   H1     1
+ATOM   1256 H   H2   . HOH  B ?   398 .    -3.7363    11.6746     6.8649  0.0  0.0  ?  ?  ?  ?  ?  .    398  HOH B   H2     1
+ATOM   1257 O   O    . HOH  B ?   399 .   -12.4947    10.6866    35.5050  0.0  0.0  ?  ?  ?  ?  ?  .    399  HOH B    O     1
+ATOM   1258 H   H1   . HOH  B ?   399 .   -12.9384    10.3052    34.7474  0.0  0.0  ?  ?  ?  ?  ?  .    399  HOH B   H1     1
+ATOM   1259 H   H2   . HOH  B ?   399 .   -11.6868    11.0564    35.1489  0.0  0.0  ?  ?  ?  ?  ?  .    399  HOH B   H2     1
+ATOM   1260 O   O    . HOH  B ?   400 .    -2.6677     1.1380    14.8803  0.0  0.0  ?  ?  ?  ?  ?  .    400  HOH B    O     1
+ATOM   1261 H   H1   . HOH  B ?   400 .    -3.1812     0.3526    14.6912  0.0  0.0  ?  ?  ?  ?  ?  .    400  HOH B   H1     1
+ATOM   1262 H   H2   . HOH  B ?   400 .    -3.3107     1.8468    14.8973  0.0  0.0  ?  ?  ?  ?  ?  .    400  HOH B   H2     1
+ATOM   1263 O   O    . HOH  B ?   401 .   -19.4208    -8.3831    13.2834  0.0  0.0  ?  ?  ?  ?  ?  .    401  HOH B    O     1
+ATOM   1264 H   H1   . HOH  B ?   401 .   -19.6004    -9.2139    12.8433  0.0  0.0  ?  ?  ?  ?  ?  .    401  HOH B   H1     1
+ATOM   1265 H   H2   . HOH  B ?   401 .   -19.8614    -8.4596    14.1297  0.0  0.0  ?  ?  ?  ?  ?  .    401  HOH B   H2     1
+ATOM   1266 O   O    . HOH  B ?   402 .    -5.3377    10.1789    34.9784  0.0  0.0  ?  ?  ?  ?  ?  .    402  HOH B    O     1
+ATOM   1267 H   H1   . HOH  B ?   402 .    -5.3657    11.0715    35.3230  0.0  0.0  ?  ?  ?  ?  ?  .    402  HOH B   H1     1
+ATOM   1268 H   H2   . HOH  B ?   402 .    -4.8026    10.2437    34.1873  0.0  0.0  ?  ?  ?  ?  ?  .    402  HOH B   H2     1
+ATOM   1269 O   O    . HOH  B ?   403 .     0.3483   -10.1821    32.6755  0.0  0.0  ?  ?  ?  ?  ?  .    403  HOH B    O     1
+ATOM   1270 H   H1   . HOH  B ?   403 .    -0.3915   -10.7163    32.9645  0.0  0.0  ?  ?  ?  ?  ?  .    403  HOH B   H1     1
+ATOM   1271 H   H2   . HOH  B ?   403 .     0.3622    -9.4426    33.2831  0.0  0.0  ?  ?  ?  ?  ?  .    403  HOH B   H2     1
+ATOM   1272 O   O    . HOH  B ?   404 .     7.2518    11.0528    28.7730  0.0  0.0  ?  ?  ?  ?  ?  .    404  HOH B    O     1
+ATOM   1273 H   H1   . HOH  B ?   404 .     6.9251    11.9110    29.0432  0.0  0.0  ?  ?  ?  ?  ?  .    404  HOH B   H1     1
+ATOM   1274 H   H2   . HOH  B ?   404 .     7.5685    11.1869    27.8797  0.0  0.0  ?  ?  ?  ?  ?  .    404  HOH B   H2     1
+ATOM   1275 O   O    . HOH  B ?   405 .   -10.9403    -6.6507    33.5604  0.0  0.0  ?  ?  ?  ?  ?  .    405  HOH B    O     1
+ATOM   1276 H   H1   . HOH  B ?   405 .   -11.1719    -7.0991    34.3737  0.0  0.0  ?  ?  ?  ?  ?  .    405  HOH B   H1     1
+ATOM   1277 H   H2   . HOH  B ?   405 .   -11.5806    -5.9431    33.4857  0.0  0.0  ?  ?  ?  ?  ?  .    405  HOH B   H2     1
+ATOM   1278 O   O    . HOH  B ?   406 .   -15.5560   -10.2190    34.8163  0.0  0.0  ?  ?  ?  ?  ?  .    406  HOH B    O     1
+ATOM   1279 H   H1   . HOH  B ?   406 .   -15.7608    -9.3615    34.4435  0.0  0.0  ?  ?  ?  ?  ?  .    406  HOH B   H1     1
+ATOM   1280 H   H2   . HOH  B ?   406 .   -15.7555   -10.8393    34.1152  0.0  0.0  ?  ?  ?  ?  ?  .    406  HOH B   H2     1
+ATOM   1281 O   O    . HOH  B ?   407 .    -7.6891    10.3462    31.3439  0.0  0.0  ?  ?  ?  ?  ?  .    407  HOH B    O     1
+ATOM   1282 H   H1   . HOH  B ?   407 .    -7.9098    10.1123    32.2454  0.0  0.0  ?  ?  ?  ?  ?  .    407  HOH B   H1     1
+ATOM   1283 H   H2   . HOH  B ?   407 .    -7.2456     9.5722    30.9968  0.0  0.0  ?  ?  ?  ?  ?  .    407  HOH B   H2     1
+ATOM   1284 O   O    . HOH  B ?   408 .   -15.6204    14.4612     8.5200  0.0  0.0  ?  ?  ?  ?  ?  .    408  HOH B    O     1
+ATOM   1285 H   H1   . HOH  B ?   408 .   -15.6510    14.6923     9.4484  0.0  0.0  ?  ?  ?  ?  ?  .    408  HOH B   H1     1
+ATOM   1286 H   H2   . HOH  B ?   408 .   -16.4798    14.7126     8.1816  0.0  0.0  ?  ?  ?  ?  ?  .    408  HOH B   H2     1
+ATOM   1287 O   O    . HOH  B ?   409 .   -10.4940    14.7641    20.3154  0.0  0.0  ?  ?  ?  ?  ?  .    409  HOH B    O     1
+ATOM   1288 H   H1   . HOH  B ?   409 .   -10.1791    14.6074    21.2056  0.0  0.0  ?  ?  ?  ?  ?  .    409  HOH B   H1     1
+ATOM   1289 H   H2   . HOH  B ?   409 .    -9.9679    15.4991    20.0006  0.0  0.0  ?  ?  ?  ?  ?  .    409  HOH B   H2     1
+ATOM   1290 O   O    . HOH  B ?   410 .     2.2446    18.1718    23.5941  0.0  0.0  ?  ?  ?  ?  ?  .    410  HOH B    O     1
+ATOM   1291 H   H1   . HOH  B ?   410 .     2.3216    17.2265    23.4648  0.0  0.0  ?  ?  ?  ?  ?  .    410  HOH B   H1     1
+ATOM   1292 H   H2   . HOH  B ?   410 .     2.1258    18.5257    22.7127  0.0  0.0  ?  ?  ?  ?  ?  .    410  HOH B   H2     1
+ATOM   1293 O   O    . HOH  B ?   411 .    -4.0356    12.7642    29.5398  0.0  0.0  ?  ?  ?  ?  ?  .    411  HOH B    O     1
+ATOM   1294 H   H1   . HOH  B ?   411 .    -4.2297    12.6158    28.6143  0.0  0.0  ?  ?  ?  ?  ?  .    411  HOH B   H1     1
+ATOM   1295 H   H2   . HOH  B ?   411 .    -4.8922    12.7691    29.9669  0.0  0.0  ?  ?  ?  ?  ?  .    411  HOH B   H2     1
+ATOM   1296 O   O    . HOH  B ?   412 .   -13.7049     4.9890    27.0497  0.0  0.0  ?  ?  ?  ?  ?  .    412  HOH B    O     1
+ATOM   1297 H   H1   . HOH  B ?   412 .   -14.5363     4.5509    27.2313  0.0  0.0  ?  ?  ?  ?  ?  .    412  HOH B   H1     1
+ATOM   1298 H   H2   . HOH  B ?   412 .   -13.6759     5.7161    27.6716  0.0  0.0  ?  ?  ?  ?  ?  .    412  HOH B   H2     1
+ATOM   1299 O   O    . HOH  B ?   413 .    -4.2413    16.5749    22.9681  0.0  0.0  ?  ?  ?  ?  ?  .    413  HOH B    O     1
+ATOM   1300 H   H1   . HOH  B ?   413 .    -4.2932    17.1725    23.7140  0.0  0.0  ?  ?  ?  ?  ?  .    413  HOH B   H1     1
+ATOM   1301 H   H2   . HOH  B ?   413 .    -3.6596    17.0147    22.3481  0.0  0.0  ?  ?  ?  ?  ?  .    413  HOH B   H2     1
+ATOM   1302 O   O    . HOH  B ?   414 .    -6.4753    12.8212    30.8489  0.0  0.0  ?  ?  ?  ?  ?  .    414  HOH B    O     1
+ATOM   1303 H   H1   . HOH  B ?   414 .    -6.8487    11.9832    31.1218  0.0  0.0  ?  ?  ?  ?  ?  .    414  HOH B   H1     1
+ATOM   1304 H   H2   . HOH  B ?   414 .    -7.1175    13.1825    30.2379  0.0  0.0  ?  ?  ?  ?  ?  .    414  HOH B   H2     1
+ATOM   1305 O   O    . HOH  B ?   415 .    -6.0831     5.1948    29.4228  0.0  0.0  ?  ?  ?  ?  ?  .    415  HOH B    O     1
+ATOM   1306 H   H1   . HOH  B ?   415 .    -5.6364     4.4828    29.8808  0.0  0.0  ?  ?  ?  ?  ?  .    415  HOH B   H1     1
+ATOM   1307 H   H2   . HOH  B ?   415 .    -5.5482     5.3525    28.6448  0.0  0.0  ?  ?  ?  ?  ?  .    415  HOH B   H2     1
+ATOM   1308 O   O    . HOH  B ?   416 .    -6.6951     7.8062    30.2324  0.0  0.0  ?  ?  ?  ?  ?  .    416  HOH B    O     1
+ATOM   1309 H   H1   . HOH  B ?   416 .    -6.6070     6.8788    30.0125  0.0  0.0  ?  ?  ?  ?  ?  .    416  HOH B   H1     1
+ATOM   1310 H   H2   . HOH  B ?   416 .    -5.8051     8.0885    30.4430  0.0  0.0  ?  ?  ?  ?  ?  .    416  HOH B   H2     1
+ATOM   1311 O   O    . HOH  B ?   417 .   -14.6936     9.5478     8.3471  0.0  0.0  ?  ?  ?  ?  ?  .    417  HOH B    O     1
+ATOM   1312 H   H1   . HOH  B ?   417 .   -15.6145     9.6174     8.0951  0.0  0.0  ?  ?  ?  ?  ?  .    417  HOH B   H1     1
+ATOM   1313 H   H2   . HOH  B ?   417 .   -14.2941    10.3542     8.0211  0.0  0.0  ?  ?  ?  ?  ?  .    417  HOH B   H2     1
+ATOM   1314 O   O    . HOH  B ?   418 .   -16.0607    12.0865    35.8718  0.0  0.0  ?  ?  ?  ?  ?  .    418  HOH B    O     1
+ATOM   1315 H   H1   . HOH  B ?   418 .   -16.0361    11.2577    35.3936  0.0  0.0  ?  ?  ?  ?  ?  .    418  HOH B   H1     1
+ATOM   1316 H   H2   . HOH  B ?   418 .   -15.3827    11.9974    36.5415  0.0  0.0  ?  ?  ?  ?  ?  .    418  HOH B   H2     1
+ATOM   1317 O   O    . HOH  B ?   419 .     2.5213    14.2713    33.9163  0.0  0.0  ?  ?  ?  ?  ?  .    419  HOH B    O     1
+ATOM   1318 H   H1   . HOH  B ?   419 .     3.0339    14.4879    33.1375  0.0  0.0  ?  ?  ?  ?  ?  .    419  HOH B   H1     1
+ATOM   1319 H   H2   . HOH  B ?   419 .     1.8820    14.9801    33.9876  0.0  0.0  ?  ?  ?  ?  ?  .    419  HOH B   H2     1
+ATOM   1320 O   O    . HOH  B ?   420 .     0.7596    16.3597    34.1297  0.0  0.0  ?  ?  ?  ?  ?  .    420  HOH B    O     1
+ATOM   1321 H   H1   . HOH  B ?   420 .     0.3466    17.0222    33.5758  0.0  0.0  ?  ?  ?  ?  ?  .    420  HOH B   H1     1
+ATOM   1322 H   H2   . HOH  B ?   420 .     1.4224    16.8406    34.6254  0.0  0.0  ?  ?  ?  ?  ?  .    420  HOH B   H2     1
+ATOM   1323 O   O    . HOH  B ?   421 .    -6.2959    14.3509    26.8182  0.0  0.0  ?  ?  ?  ?  ?  .    421  HOH B    O     1
+ATOM   1324 H   H1   . HOH  B ?   421 .    -6.5761    14.3823    25.9035  0.0  0.0  ?  ?  ?  ?  ?  .    421  HOH B   H1     1
+ATOM   1325 H   H2   . HOH  B ?   421 .    -5.7084    13.5965    26.8635  0.0  0.0  ?  ?  ?  ?  ?  .    421  HOH B   H2     1
+ATOM   1326 O   O    . HOH  B ?   422 .    -8.4239    18.2890    33.1864  0.0  0.0  ?  ?  ?  ?  ?  .    422  HOH B    O     1
+ATOM   1327 H   H1   . HOH  B ?   422 .    -8.4506    19.2069    32.9164  0.0  0.0  ?  ?  ?  ?  ?  .    422  HOH B   H1     1
+ATOM   1328 H   H2   . HOH  B ?   422 .    -7.5529    18.1760    33.5669  0.0  0.0  ?  ?  ?  ?  ?  .    422  HOH B   H2     1
+ATOM   1329 O   O    . HOH  B ?   423 .   -14.8807    13.8482    29.4067  0.0  0.0  ?  ?  ?  ?  ?  .    423  HOH B    O     1
+ATOM   1330 H   H1   . HOH  B ?   423 .   -14.3184    13.9648    28.6409  0.0  0.0  ?  ?  ?  ?  ?  .    423  HOH B   H1     1
+ATOM   1331 H   H2   . HOH  B ?   423 .   -15.4240    13.0898    29.1924  0.0  0.0  ?  ?  ?  ?  ?  .    423  HOH B   H2     1
+ATOM   1332 O   O    . HOH  B ?   424 .   -11.9181    -8.6519    32.0246  0.0  0.0  ?  ?  ?  ?  ?  .    424  HOH B    O     1
+ATOM   1333 H   H1   . HOH  B ?   424 .   -11.5345    -9.4094    32.4665  0.0  0.0  ?  ?  ?  ?  ?  .    424  HOH B   H1     1
+ATOM   1334 H   H2   . HOH  B ?   424 .   -11.6285    -7.9003    32.5417  0.0  0.0  ?  ?  ?  ?  ?  .    424  HOH B   H2     1
+ATOM   1335 O   O    . HOH  B ?   425 .   -16.0459     9.7078    34.5427  0.0  0.0  ?  ?  ?  ?  ?  .    425  HOH B    O     1
+ATOM   1336 H   H1   . HOH  B ?   425 .   -16.7540     9.4903    33.9364  0.0  0.0  ?  ?  ?  ?  ?  .    425  HOH B   H1     1
+ATOM   1337 H   H2   . HOH  B ?   425 .   -15.2579     9.7133    33.9993  0.0  0.0  ?  ?  ?  ?  ?  .    425  HOH B   H2     1
+ATOM   1338 O   O    . HOH  B ?   426 .     3.7149     5.7216    28.7434  0.0  0.0  ?  ?  ?  ?  ?  .    426  HOH B    O     1
+ATOM   1339 H   H1   . HOH  B ?   426 .     4.4197     5.2027    29.1310  0.0  0.0  ?  ?  ?  ?  ?  .    426  HOH B   H1     1
+ATOM   1340 H   H2   . HOH  B ?   426 .     3.0637     5.8006    29.4404  0.0  0.0  ?  ?  ?  ?  ?  .    426  HOH B   H2     1
+ATOM   1341 O   O    . HOH  B ?   427 .    -9.2645     8.5221    36.4031  0.0  0.0  ?  ?  ?  ?  ?  .    427  HOH B    O     1
+ATOM   1342 H   H1   . HOH  B ?   427 .   -10.1478     8.3916    36.0582  0.0  0.0  ?  ?  ?  ?  ?  .    427  HOH B   H1     1
+ATOM   1343 H   H2   . HOH  B ?   427 .    -9.3109     8.2091    37.3065  0.0  0.0  ?  ?  ?  ?  ?  .    427  HOH B   H2     1
+ATOM   1344 O   O    . HOH  B ?   428 .    -9.7241     9.5137    21.6281  0.0  0.0  ?  ?  ?  ?  ?  .    428  HOH B    O     1
+ATOM   1345 H   H1   . HOH  B ?   428 .    -9.6434     8.5747    21.7952  0.0  0.0  ?  ?  ?  ?  ?  .    428  HOH B   H1     1
+ATOM   1346 H   H2   . HOH  B ?   428 .    -9.1476     9.6750    20.8812  0.0  0.0  ?  ?  ?  ?  ?  .    428  HOH B   H2     1
+ATOM   1347 O   O    . HOH  B ?   429 .   -12.7305     6.1555    33.5385  0.0  0.0  ?  ?  ?  ?  ?  .    429  HOH B    O     1
+ATOM   1348 H   H1   . HOH  B ?   429 .   -12.4158     6.5947    34.3287  0.0  0.0  ?  ?  ?  ?  ?  .    429  HOH B   H1     1
+ATOM   1349 H   H2   . HOH  B ?   429 .   -11.9861     5.6317    33.2424  0.0  0.0  ?  ?  ?  ?  ?  .    429  HOH B   H2     1
+ATOM   1350 O   O    . HOH  B ?   430 .    -5.6907    15.9927    36.0571  0.0  0.0  ?  ?  ?  ?  ?  .    430  HOH B    O     1
+ATOM   1351 H   H1   . HOH  B ?   430 .    -6.4413    15.4227    35.8904  0.0  0.0  ?  ?  ?  ?  ?  .    430  HOH B   H1     1
+ATOM   1352 H   H2   . HOH  B ?   430 .    -5.8834    16.7925    35.5679  0.0  0.0  ?  ?  ?  ?  ?  .    430  HOH B   H2     1
+ATOM   1353 O   O    . HOH  B ?   431 .    -6.3323    17.7723    29.7757  0.0  0.0  ?  ?  ?  ?  ?  .    431  HOH B    O     1
+ATOM   1354 H   H1   . HOH  B ?   431 .    -5.5683    17.5534    30.3093  0.0  0.0  ?  ?  ?  ?  ?  .    431  HOH B   H1     1
+ATOM   1355 H   H2   . HOH  B ?   431 .    -6.5186    18.6871    29.9872  0.0  0.0  ?  ?  ?  ?  ?  .    431  HOH B   H2     1
+ATOM   1356 O   O    . HOH  B ?   432 .   -12.0711    14.7828    35.4143  0.0  0.0  ?  ?  ?  ?  ?  .    432  HOH B    O     1
+ATOM   1357 H   H1   . HOH  B ?   432 .   -12.7392    14.9942    36.0664  0.0  0.0  ?  ?  ?  ?  ?  .    432  HOH B   H1     1
+ATOM   1358 H   H2   . HOH  B ?   432 .   -12.4457    15.0753    34.5835  0.0  0.0  ?  ?  ?  ?  ?  .    432  HOH B   H2     1
+ATOM   1359 O   O    . HOH  B ?   433 .    -2.8714    14.8632    30.9629  0.0  0.0  ?  ?  ?  ?  ?  .    433  HOH B    O     1
+ATOM   1360 H   H1   . HOH  B ?   433 .    -2.0386    15.2155    30.6491  0.0  0.0  ?  ?  ?  ?  ?  .    433  HOH B   H1     1
+ATOM   1361 H   H2   . HOH  B ?   433 .    -3.0942    14.1773    30.3334  0.0  0.0  ?  ?  ?  ?  ?  .    433  HOH B   H2     1
+ATOM   1362 O   O    . HOH  B ?   434 .    -4.2015    13.8223    23.0585  0.0  0.0  ?  ?  ?  ?  ?  .    434  HOH B    O     1
+ATOM   1363 H   H1   . HOH  B ?   434 .    -4.3889    13.7183    22.1256  0.0  0.0  ?  ?  ?  ?  ?  .    434  HOH B   H1     1
+ATOM   1364 H   H2   . HOH  B ?   434 .    -4.1406    14.7689    23.1870  0.0  0.0  ?  ?  ?  ?  ?  .    434  HOH B   H2     1
+ATOM   1365 O   O    . HOH  B ?   435 .   -20.1123    15.1140    30.4571  0.0  0.0  ?  ?  ?  ?  ?  .    435  HOH B    O     1
+ATOM   1366 H   H1   . HOH  B ?   435 .   -20.2869    14.8460    31.3593  0.0  0.0  ?  ?  ?  ?  ?  .    435  HOH B   H1     1
+ATOM   1367 H   H2   . HOH  B ?   435 .   -19.2138    14.8283    30.2916  0.0  0.0  ?  ?  ?  ?  ?  .    435  HOH B   H2     1
+ATOM   1368 O   O    . HOH  B ?   436 .   -12.3161    13.9024     8.9450  0.0  0.0  ?  ?  ?  ?  ?  .    436  HOH B    O     1
+ATOM   1369 H   H1   . HOH  B ?   436 .   -11.4601    13.8001     9.3610  0.0  0.0  ?  ?  ?  ?  ?  .    436  HOH B   H1     1
+ATOM   1370 H   H2   . HOH  B ?   436 .   -12.6588    14.7227     9.2997  0.0  0.0  ?  ?  ?  ?  ?  .    436  HOH B   H2     1
+ATOM   1371 O   O    . HOH  B ?   437 .     6.2520    -8.0195    29.0747  0.0  0.0  ?  ?  ?  ?  ?  .    437  HOH B    O     1
+ATOM   1372 H   H1   . HOH  B ?   437 .     6.2520    -8.6792    29.7683  0.0  0.0  ?  ?  ?  ?  ?  .    437  HOH B   H1     1
+ATOM   1373 H   H2   . HOH  B ?   437 .     6.8332    -7.3312    29.3982  0.0  0.0  ?  ?  ?  ?  ?  .    437  HOH B   H2     1
+ATOM   1374 O   O    . HOH  B ?   438 .   -15.0587     5.1421    32.5742  0.0  0.0  ?  ?  ?  ?  ?  .    438  HOH B    O     1
+ATOM   1375 H   H1   . HOH  B ?   438 .   -15.0312     4.3933    33.1699  0.0  0.0  ?  ?  ?  ?  ?  .    438  HOH B   H1     1
+ATOM   1376 H   H2   . HOH  B ?   438 .   -14.2634     5.6362    32.7730  0.0  0.0  ?  ?  ?  ?  ?  .    438  HOH B   H2     1
+ATOM   1377 O   O    . HOH  B ?   439 .   -10.5485    -7.9759    29.6731  0.0  0.0  ?  ?  ?  ?  ?  .    439  HOH B    O     1
+ATOM   1378 H   H1   . HOH  B ?   439 .   -11.2593    -8.1787    30.2813  0.0  0.0  ?  ?  ?  ?  ?  .    439  HOH B   H1     1
+ATOM   1379 H   H2   . HOH  B ?   439 .   -10.0335    -8.7815    29.6286  0.0  0.0  ?  ?  ?  ?  ?  .    439  HOH B   H2     1
+ATOM   1380 O   O    . HOH  B ?   440 .    -9.6121    17.5326    35.5702  0.0  0.0  ?  ?  ?  ?  ?  .    440  HOH B    O     1
+ATOM   1381 H   H1   . HOH  B ?   440 .   -10.5374    17.5631    35.3272  0.0  0.0  ?  ?  ?  ?  ?  .    440  HOH B   H1     1
+ATOM   1382 H   H2   . HOH  B ?   440 .    -9.1446    17.7419    34.7616  0.0  0.0  ?  ?  ?  ?  ?  .    440  HOH B   H2     1
+ATOM   1383 O   O    . HOH  B ?   441 .   -11.8232     1.1711    19.1486  0.0  0.0  ?  ?  ?  ?  ?  .    441  HOH B    O     1
+ATOM   1384 H   H1   . HOH  B ?   441 .   -11.6837     1.8013    18.4418  0.0  0.0  ?  ?  ?  ?  ?  .    441  HOH B   H1     1
+ATOM   1385 H   H2   . HOH  B ?   441 .   -11.1605     0.4961    19.0025  0.0  0.0  ?  ?  ?  ?  ?  .    441  HOH B   H2     1
+ATOM   1386 O   O    . HOH  B ?   442 .   -16.4086    10.9891    11.2095  0.0  0.0  ?  ?  ?  ?  ?  .    442  HOH B    O     1
+ATOM   1387 H   H1   . HOH  B ?   442 .   -15.7041    11.4388    10.7429  0.0  0.0  ?  ?  ?  ?  ?  .    442  HOH B   H1     1
+ATOM   1388 H   H2   . HOH  B ?   442 .   -15.9681    10.5310    11.9253  0.0  0.0  ?  ?  ?  ?  ?  .    442  HOH B   H2     1
+ATOM   1389 O   O    . HOH  B ?   443 .   -19.3116    14.7582     9.8010  0.0  0.0  ?  ?  ?  ?  ?  .    443  HOH B    O     1
+ATOM   1390 H   H1   . HOH  B ?   443 .   -18.8444    14.8981     8.9774  0.0  0.0  ?  ?  ?  ?  ?  .    443  HOH B   H1     1
+ATOM   1391 H   H2   . HOH  B ?   443 .   -18.7232    14.2105    10.3207  0.0  0.0  ?  ?  ?  ?  ?  .    443  HOH B   H2     1
+ATOM   1392 O   O    . HOH  B ?   444 .   -17.7342     9.8079    30.0579  0.0  0.0  ?  ?  ?  ?  ?  .    444  HOH B    O     1
+ATOM   1393 H   H1   . HOH  B ?   444 .   -18.4969     9.4880    29.5761  0.0  0.0  ?  ?  ?  ?  ?  .    444  HOH B   H1     1
+ATOM   1394 H   H2   . HOH  B ?   444 .   -17.5578    10.6706    29.6826  0.0  0.0  ?  ?  ?  ?  ?  .    444  HOH B   H2     1
+ATOM   1395 O   O    . HOH  B ?   445 .   -12.9327    14.0672    27.4780  0.0  0.0  ?  ?  ?  ?  ?  .    445  HOH B    O     1
+ATOM   1396 H   H1   . HOH  B ?   445 .   -12.9021    14.6240    26.7000  0.0  0.0  ?  ?  ?  ?  ?  .    445  HOH B   H1     1
+ATOM   1397 H   H2   . HOH  B ?   445 .   -12.1199    14.2618    27.9445  0.0  0.0  ?  ?  ?  ?  ?  .    445  HOH B   H2     1
+ATOM   1398 O   O    . HOH  B ?   446 .    -8.3228    -9.5315    34.2793  0.0  0.0  ?  ?  ?  ?  ?  .    446  HOH B    O     1
+ATOM   1399 H   H1   . HOH  B ?   446 .    -9.1600    -9.9273    34.0373  0.0  0.0  ?  ?  ?  ?  ?  .    446  HOH B   H1     1
+ATOM   1400 H   H2   . HOH  B ?   446 .    -8.5455    -8.8957    34.9593  0.0  0.0  ?  ?  ?  ?  ?  .    446  HOH B   H2     1
+ATOM   1401 O   O    . HOH  B ?   447 .    -8.7762     9.3962    33.7449  0.0  0.0  ?  ?  ?  ?  ?  .    447  HOH B    O     1
+ATOM   1402 H   H1   . HOH  B ?   447 .    -9.3371    10.1689    33.8127  0.0  0.0  ?  ?  ?  ?  ?  .    447  HOH B   H1     1
+ATOM   1403 H   H2   . HOH  B ?   447 .    -8.7038     9.0726    34.6428  0.0  0.0  ?  ?  ?  ?  ?  .    447  HOH B   H2     1
+ATOM   1404 O   O    . HOH  B ?   448 .     1.4958    14.2882    26.5434  0.0  0.0  ?  ?  ?  ?  ?  .    448  HOH B    O     1
+ATOM   1405 H   H1   . HOH  B ?   448 .     0.8212    14.1371    25.8814  0.0  0.0  ?  ?  ?  ?  ?  .    448  HOH B   H1     1
+ATOM   1406 H   H2   . HOH  B ?   448 .     1.3349    13.6176    27.2073  0.0  0.0  ?  ?  ?  ?  ?  .    448  HOH B   H2     1
+ATOM   1407 O   O    . HOH  B ?   449 .   -18.0781    14.9863    33.2431  0.0  0.0  ?  ?  ?  ?  ?  .    449  HOH B    O     1
+ATOM   1408 H   H1   . HOH  B ?   449 .   -19.0156    14.7932    33.2387  0.0  0.0  ?  ?  ?  ?  ?  .    449  HOH B   H1     1
+ATOM   1409 H   H2   . HOH  B ?   449 .   -17.9778    15.6739    33.9014  0.0  0.0  ?  ?  ?  ?  ?  .    449  HOH B   H2     1
+ATOM   1410 O   O    . HOH  B ?   450 .     5.7571    12.1910    10.4028  0.0  0.0  ?  ?  ?  ?  ?  .    450  HOH B    O     1
+ATOM   1411 H   H1   . HOH  B ?   450 .     6.6087    12.2868     9.9766  0.0  0.0  ?  ?  ?  ?  ?  .    450  HOH B   H1     1
+ATOM   1412 H   H2   . HOH  B ?   450 .     5.4201    13.0844    10.4693  0.0  0.0  ?  ?  ?  ?  ?  .    450  HOH B   H2     1
+ATOM   1413 O   O    . HOH  B ?   451 .    -8.9617    16.8940    29.6029  0.0  0.0  ?  ?  ?  ?  ?  .    451  HOH B    O     1
+ATOM   1414 H   H1   . HOH  B ?   451 .    -8.0073    16.8853    29.6758  0.0  0.0  ?  ?  ?  ?  ?  .    451  HOH B   H1     1
+ATOM   1415 H   H2   . HOH  B ?   451 .    -9.1721    17.7813    29.3119  0.0  0.0  ?  ?  ?  ?  ?  .    451  HOH B   H2     1
+ATOM   1416 O   O    . HOH  B ?   452 .   -12.0094    18.1329    31.2375  0.0  0.0  ?  ?  ?  ?  ?  .    452  HOH B    O     1
+ATOM   1417 H   H1   . HOH  B ?   452 .   -11.4950    17.4196    31.6155  0.0  0.0  ?  ?  ?  ?  ?  .    452  HOH B   H1     1
+ATOM   1418 H   H2   . HOH  B ?   452 .   -11.9367    18.0061    30.2916  0.0  0.0  ?  ?  ?  ?  ?  .    452  HOH B   H2     1
+ATOM   1419 O   O    . HOH  B ?   453 .    -4.8184    -8.9986    28.0282  0.0  0.0  ?  ?  ?  ?  ?  .    453  HOH B    O     1
+ATOM   1420 H   H1   . HOH  B ?   453 .    -5.0039    -9.3230    28.9094  0.0  0.0  ?  ?  ?  ?  ?  .    453  HOH B   H1     1
+ATOM   1421 H   H2   . HOH  B ?   453 .    -3.8983    -8.7364    28.0578  0.0  0.0  ?  ?  ?  ?  ?  .    453  HOH B   H2     1
+ATOM   1422 O   O    . HOH  B ?   454 .   -11.1636    10.1937    25.8477  0.0  0.0  ?  ?  ?  ?  ?  .    454  HOH B    O     1
+ATOM   1423 H   H1   . HOH  B ?   454 .   -11.9333     9.9342    25.3413  0.0  0.0  ?  ?  ?  ?  ?  .    454  HOH B   H1     1
+ATOM   1424 H   H2   . HOH  B ?   454 .   -11.2868     9.7787    26.7014  0.0  0.0  ?  ?  ?  ?  ?  .    454  HOH B   H2     1
+ATOM   1425 O   O    . HOH  B ?   455 .    -5.8160    -7.6113    35.9128  0.0  0.0  ?  ?  ?  ?  ?  .    455  HOH B    O     1
+ATOM   1426 H   H1   . HOH  B ?   455 .    -5.6992    -8.5415    35.7196  0.0  0.0  ?  ?  ?  ?  ?  .    455  HOH B   H1     1
+ATOM   1427 H   H2   . HOH  B ?   455 .    -5.5165    -7.1626    35.1221  0.0  0.0  ?  ?  ?  ?  ?  .    455  HOH B   H2     1
+ATOM   1428 O   O    . HOH  B ?   456 .    -3.2618     4.2268    32.4693  0.0  0.0  ?  ?  ?  ?  ?  .    456  HOH B    O     1
+ATOM   1429 H   H1   . HOH  B ?   456 .    -2.3568     4.5376    32.4453  0.0  0.0  ?  ?  ?  ?  ?  .    456  HOH B   H1     1
+ATOM   1430 H   H2   . HOH  B ?   456 .    -3.7872     5.0235    32.5424  0.0  0.0  ?  ?  ?  ?  ?  .    456  HOH B   H2     1
+ATOM   1431 O   O    . HOH  B ?   457 .    -7.5340    -9.7050    27.6088  0.0  0.0  ?  ?  ?  ?  ?  .    457  HOH B    O     1
+ATOM   1432 H   H1   . HOH  B ?   457 .    -6.6245    -9.4107    27.5576  0.0  0.0  ?  ?  ?  ?  ?  .    457  HOH B   H1     1
+ATOM   1433 H   H2   . HOH  B ?   457 .    -7.9319    -9.3974    26.7943  0.0  0.0  ?  ?  ?  ?  ?  .    457  HOH B   H2     1
+ATOM   1434 O   O    . HOH  B ?   458 .   -10.7167   -10.6126    33.5553  0.0  0.0  ?  ?  ?  ?  ?  .    458  HOH B    O     1
+ATOM   1435 H   H1   . HOH  B ?   458 .   -11.4630   -10.8346    34.1122  0.0  0.0  ?  ?  ?  ?  ?  .    458  HOH B   H1     1
+ATOM   1436 H   H2   . HOH  B ?   458 .   -10.6714   -11.3263    32.9191  0.0  0.0  ?  ?  ?  ?  ?  .    458  HOH B   H2     1
+ATOM   1437 O   O    . HOH  B ?   459 .   -10.1343    10.8409    30.0430  0.0  0.0  ?  ?  ?  ?  ?  .    459  HOH B    O     1
+ATOM   1438 H   H1   . HOH  B ?   459 .    -9.8173    11.1343    29.1888  0.0  0.0  ?  ?  ?  ?  ?  .    459  HOH B   H1     1
+ATOM   1439 H   H2   . HOH  B ?   459 .    -9.3414    10.7253    30.5666  0.0  0.0  ?  ?  ?  ?  ?  .    459  HOH B   H2     1
+ATOM   1440 O   O    . HOH  B ?   460 .    -2.2225    -2.8849     9.2946  0.0  0.0  ?  ?  ?  ?  ?  .    460  HOH B    O     1
+ATOM   1441 H   H1   . HOH  B ?   460 .    -1.3863    -3.0971     8.8799  0.0  0.0  ?  ?  ?  ?  ?  .    460  HOH B   H1     1
+ATOM   1442 H   H2   . HOH  B ?   460 .    -2.0659    -2.0509     9.7375  0.0  0.0  ?  ?  ?  ?  ?  .    460  HOH B   H2     1
+ATOM   1443 O   O    . HOH  B ?   461 .    -5.1168     6.2139    32.7175  0.0  0.0  ?  ?  ?  ?  ?  .    461  HOH B    O     1
+ATOM   1444 H   H1   . HOH  B ?   461 .    -5.1733     6.6772    33.5532  0.0  0.0  ?  ?  ?  ?  ?  .    461  HOH B   H1     1
+ATOM   1445 H   H2   . HOH  B ?   461 .    -5.8580     5.6083    32.7282  0.0  0.0  ?  ?  ?  ?  ?  .    461  HOH B   H2     1
+ATOM   1446 O   O    . HOH  B ?   462 .   -13.5264    15.7532    33.2949  0.0  0.0  ?  ?  ?  ?  ?  .    462  HOH B    O     1
+ATOM   1447 H   H1   . HOH  B ?   462 .   -14.2251    15.1595    33.5701  0.0  0.0  ?  ?  ?  ?  ?  .    462  HOH B   H1     1
+ATOM   1448 H   H2   . HOH  B ?   462 .   -13.1995    15.3766    32.4779  0.0  0.0  ?  ?  ?  ?  ?  .    462  HOH B   H2     1
+ATOM   1449 O   O    . HOH  B ?   463 .    -6.0016     9.5523    10.3296  0.0  0.0  ?  ?  ?  ?  ?  .    463  HOH B    O     1
+ATOM   1450 H   H1   . HOH  B ?   463 .    -6.4086     9.3391     9.4898  0.0  0.0  ?  ?  ?  ?  ?  .    463  HOH B   H1     1
+ATOM   1451 H   H2   . HOH  B ?   463 .    -5.8117     8.7025    10.7269  0.0  0.0  ?  ?  ?  ?  ?  .    463  HOH B   H2     1
+ATOM   1452 O   O    . HOH  B ?   464 .   -12.9504    15.6286    25.2073  0.0  0.0  ?  ?  ?  ?  ?  .    464  HOH B    O     1
+ATOM   1453 H   H1   . HOH  B ?   464 .   -13.3091    15.2095    24.4251  0.0  0.0  ?  ?  ?  ?  ?  .    464  HOH B   H1     1
+ATOM   1454 H   H2   . HOH  B ?   464 .   -13.5473    16.3555    25.3853  0.0  0.0  ?  ?  ?  ?  ?  .    464  HOH B   H2     1
+ATOM   1455 O   O    . HOH  B ?   465 .     4.4824    -8.0730    32.2293  0.0  0.0  ?  ?  ?  ?  ?  .    465  HOH B    O     1
+ATOM   1456 H   H1   . HOH  B ?   465 .     4.1758    -8.5170    31.4386  0.0  0.0  ?  ?  ?  ?  ?  .    465  HOH B   H1     1
+ATOM   1457 H   H2   . HOH  B ?   465 .     4.7998    -8.7786    32.7929  0.0  0.0  ?  ?  ?  ?  ?  .    465  HOH B   H2     1
+ATOM   1458 O   O    . HOH  B ?   466 .    -4.5558    18.2408     9.9445  0.0  0.0  ?  ?  ?  ?  ?  .    466  HOH B    O     1
+ATOM   1459 H   H1   . HOH  B ?   466 .    -4.5719    17.3114     9.7162  0.0  0.0  ?  ?  ?  ?  ?  .    466  HOH B   H1     1
+ATOM   1460 H   H2   . HOH  B ?   466 .    -5.4678    18.5219     9.8711  0.0  0.0  ?  ?  ?  ?  ?  .    466  HOH B   H2     1
+ATOM   1461 O   O    . HOH  B ?   467 .   -10.5397    -6.4268     7.2314  0.0  0.0  ?  ?  ?  ?  ?  .    467  HOH B    O     1
+ATOM   1462 H   H1   . HOH  B ?   467 .   -10.8705    -6.2682     6.3473  0.0  0.0  ?  ?  ?  ?  ?  .    467  HOH B   H1     1
+ATOM   1463 H   H2   . HOH  B ?   467 .   -11.2589    -6.1668     7.8070  0.0  0.0  ?  ?  ?  ?  ?  .    467  HOH B   H2     1
+ATOM   1464 O   O    . HOH  B ?   468 .   -11.3145    17.5780    17.7333  0.0  0.0  ?  ?  ?  ?  ?  .    468  HOH B    O     1
+ATOM   1465 H   H1   . HOH  B ?   468 .   -10.6104    17.2713    18.3045  0.0  0.0  ?  ?  ?  ?  ?  .    468  HOH B   H1     1
+ATOM   1466 H   H2   . HOH  B ?   468 .   -11.5504    18.4371    18.0832  0.0  0.0  ?  ?  ?  ?  ?  .    468  HOH B   H2     1
+ATOM   1467 O   O    . HOH  B ?   469 .   -12.2282    17.9972    34.8374  0.0  0.0  ?  ?  ?  ?  ?  .    469  HOH B    O     1
+ATOM   1468 H   H1   . HOH  B ?   469 .   -12.6737    17.3668    34.2714  0.0  0.0  ?  ?  ?  ?  ?  .    469  HOH B   H1     1
+ATOM   1469 H   H2   . HOH  B ?   469 .   -12.6552    17.8992    35.6885  0.0  0.0  ?  ?  ?  ?  ?  .    469  HOH B   H2     1
+ATOM   1470 O   O    . HOH  B ?   470 .    -7.1748     4.3894    32.9318  0.0  0.0  ?  ?  ?  ?  ?  .    470  HOH B    O     1
+ATOM   1471 H   H1   . HOH  B ?   470 .    -6.9360     3.4765    33.0927  0.0  0.0  ?  ?  ?  ?  ?  .    470  HOH B   H1     1
+ATOM   1472 H   H2   . HOH  B ?   470 .    -7.7505     4.3557    32.1677  0.0  0.0  ?  ?  ?  ?  ?  .    470  HOH B   H2     1
+ATOM   1473 O   O    . HOH  B ?   471 .   -14.4521   -10.5267    28.9375  0.0  0.0  ?  ?  ?  ?  ?  .    471  HOH B    O     1
+ATOM   1474 H   H1   . HOH  B ?   471 .   -15.2595   -10.0741    29.1813  0.0  0.0  ?  ?  ?  ?  ?  .    471  HOH B   H1     1
+ATOM   1475 H   H2   . HOH  B ?   471 .   -14.3401   -11.1973    29.6114  0.0  0.0  ?  ?  ?  ?  ?  .    471  HOH B   H2     1
+ATOM   1476 O   O    . HOH  B ?   472 .    -5.3442    -3.2367    13.2277  0.0  0.0  ?  ?  ?  ?  ?  .    472  HOH B    O     1
+ATOM   1477 H   H1   . HOH  B ?   472 .    -4.7889    -3.3927    12.4639  0.0  0.0  ?  ?  ?  ?  ?  .    472  HOH B   H1     1
+ATOM   1478 H   H2   . HOH  B ?   472 .    -5.6072    -4.1109    13.5158  0.0  0.0  ?  ?  ?  ?  ?  .    472  HOH B   H2     1
+ATOM   1479 O   O    . HOH  B ?   473 .    -8.3807    -5.5824    14.8109  0.0  0.0  ?  ?  ?  ?  ?  .    473  HOH B    O     1
+ATOM   1480 H   H1   . HOH  B ?   473 .    -7.4916    -5.8335    14.5602  0.0  0.0  ?  ?  ?  ?  ?  .    473  HOH B   H1     1
+ATOM   1481 H   H2   . HOH  B ?   473 .    -8.9278    -5.8785    14.0835  0.0  0.0  ?  ?  ?  ?  ?  .    473  HOH B   H2     1
+ATOM   1482 O   O    . HOH  B ?   474 .    -9.2108    -5.3603    36.2734  0.0  0.0  ?  ?  ?  ?  ?  .    474  HOH B    O     1
+ATOM   1483 H   H1   . HOH  B ?   474 .    -8.7511    -4.5898    36.6070  0.0  0.0  ?  ?  ?  ?  ?  .    474  HOH B   H1     1
+ATOM   1484 H   H2   . HOH  B ?   474 .    -9.9007    -5.0044    35.7134  0.0  0.0  ?  ?  ?  ?  ?  .    474  HOH B   H2     1
+ATOM   1485 O   O    . HOH  B ?   475 .     4.1544     2.8587    13.0752  0.0  0.0  ?  ?  ?  ?  ?  .    475  HOH B    O     1
+ATOM   1486 H   H1   . HOH  B ?   475 .     3.5212     3.0461    12.3822  0.0  0.0  ?  ?  ?  ?  ?  .    475  HOH B   H1     1
+ATOM   1487 H   H2   . HOH  B ?   475 .     4.9941     2.7900    12.6208  0.0  0.0  ?  ?  ?  ?  ?  .    475  HOH B   H2     1
+ATOM   1488 O   O    . HOH  B ?   476 .    -0.8895    -3.8326    19.3738  0.0  0.0  ?  ?  ?  ?  ?  .    476  HOH B    O     1
+ATOM   1489 H   H1   . HOH  B ?   476 .    -0.9150    -3.4652    18.4903  0.0  0.0  ?  ?  ?  ?  ?  .    476  HOH B   H1     1
+ATOM   1490 H   H2   . HOH  B ?   476 .    -1.6220    -3.4163    19.8281  0.0  0.0  ?  ?  ?  ?  ?  .    476  HOH B   H2     1
+ATOM   1491 O   O    . HOH  B ?   477 .     9.8098     2.4486    27.0932  0.0  0.0  ?  ?  ?  ?  ?  .    477  HOH B    O     1
+ATOM   1492 H   H1   . HOH  B ?   477 .     9.8224     3.1196    26.4107  0.0  0.0  ?  ?  ?  ?  ?  .    477  HOH B   H1     1
+ATOM   1493 H   H2   . HOH  B ?   477 .     9.0373     1.9192    26.8951  0.0  0.0  ?  ?  ?  ?  ?  .    477  HOH B   H2     1
+ATOM   1494 O   O    . HOH  B ?   478 .     3.8124    -2.8343    21.1562  0.0  0.0  ?  ?  ?  ?  ?  .    478  HOH B    O     1
+ATOM   1495 H   H1   . HOH  B ?   478 .     2.9500    -2.7256    20.7553  0.0  0.0  ?  ?  ?  ?  ?  .    478  HOH B   H1     1
+ATOM   1496 H   H2   . HOH  B ?   478 .     4.0378    -3.7507    20.9959  0.0  0.0  ?  ?  ?  ?  ?  .    478  HOH B   H2     1
+ATOM   1497 O   O    . HOH  B ?   479 .     7.3829    -6.7891    18.0240  0.0  0.0  ?  ?  ?  ?  ?  .    479  HOH B    O     1
+ATOM   1498 H   H1   . HOH  B ?   479 .     7.3201    -6.5460    17.1003  0.0  0.0  ?  ?  ?  ?  ?  .    479  HOH B   H1     1
+ATOM   1499 H   H2   . HOH  B ?   479 .     8.2578    -7.1670    18.1137  0.0  0.0  ?  ?  ?  ?  ?  .    479  HOH B   H2     1
+ATOM   1500 O   O    . HOH  B ?   480 .     3.7293    -1.9648    17.6860  0.0  0.0  ?  ?  ?  ?  ?  .    480  HOH B    O     1
+ATOM   1501 H   H1   . HOH  B ?   480 .     2.8751    -1.8649    17.2657  0.0  0.0  ?  ?  ?  ?  ?  .    480  HOH B   H1     1
+ATOM   1502 H   H2   . HOH  B ?   480 .     4.0794    -2.7802    17.3273  0.0  0.0  ?  ?  ?  ?  ?  .    480  HOH B   H2     1
+ATOM   1503 O   O    . HOH  B ?   481 .     3.5990    -9.2184    17.6858  0.0  0.0  ?  ?  ?  ?  ?  .    481  HOH B    O     1
+ATOM   1504 H   H1   . HOH  B ?   481 .     2.6835    -9.4549    17.8345  0.0  0.0  ?  ?  ?  ?  ?  .    481  HOH B   H1     1
+ATOM   1505 H   H2   . HOH  B ?   481 .     3.8762    -9.7768    16.9594  0.0  0.0  ?  ?  ?  ?  ?  .    481  HOH B   H2     1
+ATOM   1506 O   O    . HOH  B ?   482 .     1.6972    10.9346    36.5802  0.0  0.0  ?  ?  ?  ?  ?  .    482  HOH B    O     1
+ATOM   1507 H   H1   . HOH  B ?   482 .     2.6328    10.7966    36.4329  0.0  0.0  ?  ?  ?  ?  ?  .    482  HOH B   H1     1
+ATOM   1508 H   H2   . HOH  B ?   482 .     1.4010    11.4161    35.8078  0.0  0.0  ?  ?  ?  ?  ?  .    482  HOH B   H2     1
+ATOM   1509 O   O    . HOH  B ?   483 .   -19.7111    -4.5782    24.4688  0.0  0.0  ?  ?  ?  ?  ?  .    483  HOH B    O     1
+ATOM   1510 H   H1   . HOH  B ?   483 .   -19.2757    -3.7269    24.5137  0.0  0.0  ?  ?  ?  ?  ?  .    483  HOH B   H1     1
+ATOM   1511 H   H2   . HOH  B ?   483 .   -20.0883    -4.6087    23.5896  0.0  0.0  ?  ?  ?  ?  ?  .    483  HOH B   H2     1
+ATOM   1512 O   O    . HOH  B ?   484 .    -1.1286     0.5380     8.8052  0.0  0.0  ?  ?  ?  ?  ?  .    484  HOH B    O     1
+ATOM   1513 H   H1   . HOH  B ?   484 .    -2.0129     0.8693     8.6489  0.0  0.0  ?  ?  ?  ?  ?  .    484  HOH B   H1     1
+ATOM   1514 H   H2   . HOH  B ?   484 .    -1.1923     0.0664     9.6357  0.0  0.0  ?  ?  ?  ?  ?  .    484  HOH B   H2     1
+ATOM   1515 O   O    . HOH  B ?   485 .    -1.6252    -6.5535    19.0988  0.0  0.0  ?  ?  ?  ?  ?  .    485  HOH B    O     1
+ATOM   1516 H   H1   . HOH  B ?   485 .    -0.8753    -6.8217    18.5678  0.0  0.0  ?  ?  ?  ?  ?  .    485  HOH B   H1     1
+ATOM   1517 H   H2   . HOH  B ?   485 .    -1.4708    -5.6266    19.2812  0.0  0.0  ?  ?  ?  ?  ?  .    485  HOH B   H2     1
+ATOM   1518 O   O    . HOH  B ?   486 .     8.0986    11.5678    21.3103  0.0  0.0  ?  ?  ?  ?  ?  .    486  HOH B    O     1
+ATOM   1519 H   H1   . HOH  B ?   486 .     7.5594    11.7657    20.5446  0.0  0.0  ?  ?  ?  ?  ?  .    486  HOH B   H1     1
+ATOM   1520 H   H2   . HOH  B ?   486 .     8.9927    11.7659    21.0319  0.0  0.0  ?  ?  ?  ?  ?  .    486  HOH B   H2     1
+ATOM   1521 O   O    . HOH  B ?   487 .     7.8244    -8.2525    10.8877  0.0  0.0  ?  ?  ?  ?  ?  .    487  HOH B    O     1
+ATOM   1522 H   H1   . HOH  B ?   487 .     8.1391    -9.1093    10.5993  0.0  0.0  ?  ?  ?  ?  ?  .    487  HOH B   H1     1
+ATOM   1523 H   H2   . HOH  B ?   487 .     7.3301    -7.9145    10.1408  0.0  0.0  ?  ?  ?  ?  ?  .    487  HOH B   H2     1
+ATOM   1524 O   O    . HOH  B ?   488 .    -3.8602    -4.6844     7.9609  0.0  0.0  ?  ?  ?  ?  ?  .    488  HOH B    O     1
+ATOM   1525 H   H1   . HOH  B ?   488 .    -4.6982    -4.7030     8.4231  0.0  0.0  ?  ?  ?  ?  ?  .    488  HOH B   H1     1
+ATOM   1526 H   H2   . HOH  B ?   488 .    -3.3620    -3.9919     8.3950  0.0  0.0  ?  ?  ?  ?  ?  .    488  HOH B   H2     1
+ATOM   1527 O   O    . HOH  B ?   489 .    -0.6549     5.0976    32.7238  0.0  0.0  ?  ?  ?  ?  ?  .    489  HOH B    O     1
+ATOM   1528 H   H1   . HOH  B ?   489 .     0.0987     4.5359    32.5426  0.0  0.0  ?  ?  ?  ?  ?  .    489  HOH B   H1     1
+ATOM   1529 H   H2   . HOH  B ?   489 .    -0.6390     5.2218    33.6728  0.0  0.0  ?  ?  ?  ?  ?  .    489  HOH B   H2     1
+ATOM   1530 O   O    . HOH  B ?   490 .     5.0743    -5.5148    21.2086  0.0  0.0  ?  ?  ?  ?  ?  .    490  HOH B    O     1
+ATOM   1531 H   H1   . HOH  B ?   490 .     5.8193    -5.0606    20.8151  0.0  0.0  ?  ?  ?  ?  ?  .    490  HOH B   H1     1
+ATOM   1532 H   H2   . HOH  B ?   490 .     4.8496    -6.1987    20.5777  0.0  0.0  ?  ?  ?  ?  ?  .    490  HOH B   H2     1
+ATOM   1533 O   O    . HOH  B ?   491 .     5.6361    -4.8199    12.0527  0.0  0.0  ?  ?  ?  ?  ?  .    491  HOH B    O     1
+ATOM   1534 H   H1   . HOH  B ?   491 .     4.8517    -5.3661    12.1039  0.0  0.0  ?  ?  ?  ?  ?  .    491  HOH B   H1     1
+ATOM   1535 H   H2   . HOH  B ?   491 .     5.8166    -4.7466    11.1155  0.0  0.0  ?  ?  ?  ?  ?  .    491  HOH B   H2     1
+ATOM   1536 O   O    . HOH  B ?   492 .   -18.4665    10.7180    19.6025  0.0  0.0  ?  ?  ?  ?  ?  .    492  HOH B    O     1
+ATOM   1537 H   H1   . HOH  B ?   492 .   -18.9548    10.1802    20.2258  0.0  0.0  ?  ?  ?  ?  ?  .    492  HOH B   H1     1
+ATOM   1538 H   H2   . HOH  B ?   492 .   -17.5866    10.7774    19.9747  0.0  0.0  ?  ?  ?  ?  ?  .    492  HOH B   H2     1
+ATOM   1539 O   O    . HOH  B ?   493 .    -5.5241     0.1574    28.0281  0.0  0.0  ?  ?  ?  ?  ?  .    493  HOH B    O     1
+ATOM   1540 H   H1   . HOH  B ?   493 .    -6.3445     0.4407    28.4319  0.0  0.0  ?  ?  ?  ?  ?  .    493  HOH B   H1     1
+ATOM   1541 H   H2   . HOH  B ?   493 .    -4.8634     0.2911    28.7077  0.0  0.0  ?  ?  ?  ?  ?  .    493  HOH B   H2     1
+ATOM   1542 O   O    . HOH  B ?   494 .    -1.9403    12.2916    16.1116  0.0  0.0  ?  ?  ?  ?  ?  .    494  HOH B    O     1
+ATOM   1543 H   H1   . HOH  B ?   494 .    -1.4635    13.0995    16.3019  0.0  0.0  ?  ?  ?  ?  ?  .    494  HOH B   H1     1
+ATOM   1544 H   H2   . HOH  B ?   494 .    -1.4386    11.8765    15.4100  0.0  0.0  ?  ?  ?  ?  ?  .    494  HOH B   H2     1
+ATOM   1545 O   O    . HOH  B ?   495 .    -3.7047    -4.1311    11.2590  0.0  0.0  ?  ?  ?  ?  ?  .    495  HOH B    O     1
+ATOM   1546 H   H1   . HOH  B ?   495 .    -3.2022    -3.6752    10.5838  0.0  0.0  ?  ?  ?  ?  ?  .    495  HOH B   H1     1
+ATOM   1547 H   H2   . HOH  B ?   495 .    -3.2982    -4.9957    11.3180  0.0  0.0  ?  ?  ?  ?  ?  .    495  HOH B   H2     1
+ATOM   1548 O   O    . HOH  B ?   496 .   -14.3044    -8.2181    25.2916  0.0  0.0  ?  ?  ?  ?  ?  .    496  HOH B    O     1
+ATOM   1549 H   H1   . HOH  B ?   496 .   -13.7800    -8.6705    25.9522  0.0  0.0  ?  ?  ?  ?  ?  .    496  HOH B   H1     1
+ATOM   1550 H   H2   . HOH  B ?   496 .   -14.5598    -8.9052    24.6760  0.0  0.0  ?  ?  ?  ?  ?  .    496  HOH B   H2     1
+ATOM   1551 O   O    . HOH  B ?   497 .     4.8260    -5.6756    26.0205  0.0  0.0  ?  ?  ?  ?  ?  .    497  HOH B    O     1
+ATOM   1552 H   H1   . HOH  B ?   497 .     5.7686    -5.7077    25.8568  0.0  0.0  ?  ?  ?  ?  ?  .    497  HOH B   H1     1
+ATOM   1553 H   H2   . HOH  B ?   497 .     4.4522    -5.3394    25.2060  0.0  0.0  ?  ?  ?  ?  ?  .    497  HOH B   H2     1
+ATOM   1554 O   O    . HOH  B ?   498 .    -9.8137    -3.7987    27.7164  0.0  0.0  ?  ?  ?  ?  ?  .    498  HOH B    O     1
+ATOM   1555 H   H1   . HOH  B ?   498 .    -8.8994    -3.9632    27.4860  0.0  0.0  ?  ?  ?  ?  ?  .    498  HOH B   H1     1
+ATOM   1556 H   H2   . HOH  B ?   498 .    -9.8883    -4.0896    28.6253  0.0  0.0  ?  ?  ?  ?  ?  .    498  HOH B   H2     1
+ATOM   1557 O   O    . HOH  B ?   499 .   -14.8630    -3.0605    18.9517  0.0  0.0  ?  ?  ?  ?  ?  .    499  HOH B    O     1
+ATOM   1558 H   H1   . HOH  B ?   499 .   -15.8090    -2.9503    19.0474  0.0  0.0  ?  ?  ?  ?  ?  .    499  HOH B   H1     1
+ATOM   1559 H   H2   . HOH  B ?   499 .   -14.4967    -2.2094    19.1919  0.0  0.0  ?  ?  ?  ?  ?  .    499  HOH B   H2     1
+ATOM   1560 O   O    . HOH  B ?   500 .     8.3011   -10.8415    10.0989  0.0  0.0  ?  ?  ?  ?  ?  .    500  HOH B    O     1
+ATOM   1561 H   H1   . HOH  B ?   500 .     8.5894   -11.0465     9.2095  0.0  0.0  ?  ?  ?  ?  ?  .    500  HOH B   H1     1
+ATOM   1562 H   H2   . HOH  B ?   500 .     7.6412   -11.5061    10.2965  0.0  0.0  ?  ?  ?  ?  ?  .    500  HOH B   H2     1
+ATOM   1563 O   O    . HOH  B ?   501 .   -18.8347    13.6293    17.5225  0.0  0.0  ?  ?  ?  ?  ?  .    501  HOH B    O     1
+ATOM   1564 H   H1   . HOH  B ?   501 .   -18.3843    13.8392    16.7044  0.0  0.0  ?  ?  ?  ?  ?  .    501  HOH B   H1     1
+ATOM   1565 H   H2   . HOH  B ?   501 .   -19.2733    12.7965    17.3482  0.0  0.0  ?  ?  ?  ?  ?  .    501  HOH B   H2     1
+ATOM   1566 O   O    . HOH  B ?   502 .   -19.3649    -7.7566     9.2784  0.0  0.0  ?  ?  ?  ?  ?  .    502  HOH B    O     1
+ATOM   1567 H   H1   . HOH  B ?   502 .   -19.5007    -7.8141     8.3326  0.0  0.0  ?  ?  ?  ?  ?  .    502  HOH B   H1     1
+ATOM   1568 H   H2   . HOH  B ?   502 .   -20.1365    -8.1773     9.6577  0.0  0.0  ?  ?  ?  ?  ?  .    502  HOH B   H2     1
+ATOM   1569 O   O    . HOH  B ?   503 .     5.4718    12.0140    13.1182  0.0  0.0  ?  ?  ?  ?  ?  .    503  HOH B    O     1
+ATOM   1570 H   H1   . HOH  B ?   503 .     6.1780    11.5809    13.5977  0.0  0.0  ?  ?  ?  ?  ?  .    503  HOH B   H1     1
+ATOM   1571 H   H2   . HOH  B ?   503 .     5.7255    11.9395    12.1982  0.0  0.0  ?  ?  ?  ?  ?  .    503  HOH B   H2     1
+ATOM   1572 O   O    . HOH  B ?   504 .    -0.5558     1.0006    13.1039  0.0  0.0  ?  ?  ?  ?  ?  .    504  HOH B    O     1
+ATOM   1573 H   H1   . HOH  B ?   504 .    -1.2728     1.1119    13.7281  0.0  0.0  ?  ?  ?  ?  ?  .    504  HOH B   H1     1
+ATOM   1574 H   H2   . HOH  B ?   504 .    -0.2663     1.8921    12.9096  0.0  0.0  ?  ?  ?  ?  ?  .    504  HOH B   H2     1
+ATOM   1575 O   O    . HOH  B ?   505 .    -1.4986    -3.8751    34.1761  0.0  0.0  ?  ?  ?  ?  ?  .    505  HOH B    O     1
+ATOM   1576 H   H1   . HOH  B ?   505 .    -2.4069    -3.8800    34.4783  0.0  0.0  ?  ?  ?  ?  ?  .    505  HOH B   H1     1
+ATOM   1577 H   H2   . HOH  B ?   505 .    -1.4755    -4.5261    33.4748  0.0  0.0  ?  ?  ?  ?  ?  .    505  HOH B   H2     1
+ATOM   1578 O   O    . HOH  B ?   506 .     4.2514     0.5590    23.7603  0.0  0.0  ?  ?  ?  ?  ?  .    506  HOH B    O     1
+ATOM   1579 H   H1   . HOH  B ?   506 .     4.0296    -0.3283    24.0429  0.0  0.0  ?  ?  ?  ?  ?  .    506  HOH B   H1     1
+ATOM   1580 H   H2   . HOH  B ?   506 .     3.7303     1.1284    24.3263  0.0  0.0  ?  ?  ?  ?  ?  .    506  HOH B   H2     1
+ATOM   1581 O   O    . HOH  B ?   507 .   -17.2591     2.7014    12.8620  0.0  0.0  ?  ?  ?  ?  ?  .    507  HOH B    O     1
+ATOM   1582 H   H1   . HOH  B ?   507 .   -17.6145     2.8044    11.9792  0.0  0.0  ?  ?  ?  ?  ?  .    507  HOH B   H1     1
+ATOM   1583 H   H2   . HOH  B ?   507 .   -17.8777     2.1195    13.3035  0.0  0.0  ?  ?  ?  ?  ?  .    507  HOH B   H2     1
+ATOM   1584 O   O    . HOH  B ?   508 .     6.2869    -7.2792    23.1528  0.0  0.0  ?  ?  ?  ?  ?  .    508  HOH B    O     1
+ATOM   1585 H   H1   . HOH  B ?   508 .     5.9169    -6.6642    22.5194  0.0  0.0  ?  ?  ?  ?  ?  .    508  HOH B   H1     1
+ATOM   1586 H   H2   . HOH  B ?   508 .     5.5852    -7.9105    23.3124  0.0  0.0  ?  ?  ?  ?  ?  .    508  HOH B   H2     1
+ATOM   1587 O   O    . HOH  B ?   509 .     0.8902     7.1988     8.7855  0.0  0.0  ?  ?  ?  ?  ?  .    509  HOH B    O     1
+ATOM   1588 H   H1   . HOH  B ?   509 .     1.7937     6.8975     8.6898  0.0  0.0  ?  ?  ?  ?  ?  .    509  HOH B   H1     1
+ATOM   1589 H   H2   . HOH  B ?   509 .     0.9472     8.1522     8.7221  0.0  0.0  ?  ?  ?  ?  ?  .    509  HOH B   H2     1
+ATOM   1590 O   O    . HOH  B ?   510 .     0.2607    -3.2742    36.1636  0.0  0.0  ?  ?  ?  ?  ?  .    510  HOH B    O     1
+ATOM   1591 H   H1   . HOH  B ?   510 .    -0.2109    -3.4604    35.3518  0.0  0.0  ?  ?  ?  ?  ?  .    510  HOH B   H1     1
+ATOM   1592 H   H2   . HOH  B ?   510 .    -0.4249    -3.1955    36.8269  0.0  0.0  ?  ?  ?  ?  ?  .    510  HOH B   H2     1
+ATOM   1593 O   O    . HOH  B ?   511 .     8.6398    12.8817    12.8036  0.0  0.0  ?  ?  ?  ?  ?  .    511  HOH B    O     1
+ATOM   1594 H   H1   . HOH  B ?   511 .     9.1574    13.3760    12.1680  0.0  0.0  ?  ?  ?  ?  ?  .    511  HOH B   H1     1
+ATOM   1595 H   H2   . HOH  B ?   511 .     8.5843    12.0003    12.4345  0.0  0.0  ?  ?  ?  ?  ?  .    511  HOH B   H2     1
+ATOM   1596 O   O    . HOH  B ?   512 .     0.7766   -10.2297    14.9126  0.0  0.0  ?  ?  ?  ?  ?  .    512  HOH B    O     1
+ATOM   1597 H   H1   . HOH  B ?   512 .     0.9148   -10.1981    15.8592  0.0  0.0  ?  ?  ?  ?  ?  .    512  HOH B   H1     1
+ATOM   1598 H   H2   . HOH  B ?   512 .     0.4141   -11.1009    14.7519  0.0  0.0  ?  ?  ?  ?  ?  .    512  HOH B   H2     1
+ATOM   1599 O   O    . HOH  B ?   513 .     3.6530    -6.7576    35.8123  0.0  0.0  ?  ?  ?  ?  ?  .    513  HOH B    O     1
+ATOM   1600 H   H1   . HOH  B ?   513 .     3.2770    -6.6494    34.9387  0.0  0.0  ?  ?  ?  ?  ?  .    513  HOH B   H1     1
+ATOM   1601 H   H2   . HOH  B ?   513 .     3.1179    -6.1978    36.3749  0.0  0.0  ?  ?  ?  ?  ?  .    513  HOH B   H2     1
+ATOM   1602 O   O    . HOH  B ?   514 .     6.2192   -10.1552    30.9225  0.0  0.0  ?  ?  ?  ?  ?  .    514  HOH B    O     1
+ATOM   1603 H   H1   . HOH  B ?   514 .     5.3231   -10.2457    30.5984  0.0  0.0  ?  ?  ?  ?  ?  .    514  HOH B   H1     1
+ATOM   1604 H   H2   . HOH  B ?   514 .     6.1546   -10.3352    31.8604  0.0  0.0  ?  ?  ?  ?  ?  .    514  HOH B   H2     1
+ATOM   1605 O   O    . HOH  B ?   515 .     6.9037     9.1155    18.9358  0.0  0.0  ?  ?  ?  ?  ?  .    515  HOH B    O     1
+ATOM   1606 H   H1   . HOH  B ?   515 .     6.1349     8.8243    18.4456  0.0  0.0  ?  ?  ?  ?  ?  .    515  HOH B   H1     1
+ATOM   1607 H   H2   . HOH  B ?   515 .     6.9105     8.5665    19.7199  0.0  0.0  ?  ?  ?  ?  ?  .    515  HOH B   H2     1
+ATOM   1608 O   O    . HOH  B ?   516 .     2.8520    -5.6364    18.1995  0.0  0.0  ?  ?  ?  ?  ?  .    516  HOH B    O     1
+ATOM   1609 H   H1   . HOH  B ?   516 .     3.1873    -5.1050    17.4774  0.0  0.0  ?  ?  ?  ?  ?  .    516  HOH B   H1     1
+ATOM   1610 H   H2   . HOH  B ?   516 .     3.5885    -6.1946    18.4488  0.0  0.0  ?  ?  ?  ?  ?  .    516  HOH B   H2     1
+ATOM   1611 O   O    . HOH  B ?   517 .     4.3857   -10.8023    27.6428  0.0  0.0  ?  ?  ?  ?  ?  .    517  HOH B    O     1
+ATOM   1612 H   H1   . HOH  B ?   517 .     5.3286   -10.9181    27.5255  0.0  0.0  ?  ?  ?  ?  ?  .    517  HOH B   H1     1
+ATOM   1613 H   H2   . HOH  B ?   517 .     4.2017    -9.9399    27.2704  0.0  0.0  ?  ?  ?  ?  ?  .    517  HOH B   H2     1
+ATOM   1614 O   O    . HOH  B ?   518 .     2.6479    12.9950    21.8617  0.0  0.0  ?  ?  ?  ?  ?  .    518  HOH B    O     1
+ATOM   1615 H   H1   . HOH  B ?   518 .     3.0815    12.6083    22.6224  0.0  0.0  ?  ?  ?  ?  ?  .    518  HOH B   H1     1
+ATOM   1616 H   H2   . HOH  B ?   518 .     3.3461    13.1006    21.2155  0.0  0.0  ?  ?  ?  ?  ?  .    518  HOH B   H2     1
+ATOM   1617 O   O    . HOH  B ?   519 .     5.6006    -2.9381    32.0847  0.0  0.0  ?  ?  ?  ?  ?  .    519  HOH B    O     1
+ATOM   1618 H   H1   . HOH  B ?   519 .     5.7040    -3.8882    32.1378  0.0  0.0  ?  ?  ?  ?  ?  .    519  HOH B   H1     1
+ATOM   1619 H   H2   . HOH  B ?   519 .     6.4766    -2.5916    32.2547  0.0  0.0  ?  ?  ?  ?  ?  .    519  HOH B   H2     1
+ATOM   1620 O   O    . HOH  B ?   520 .   -19.0348    -0.2796    18.8371  0.0  0.0  ?  ?  ?  ?  ?  .    520  HOH B    O     1
+ATOM   1621 H   H1   . HOH  B ?   520 .   -19.3773    -0.3242    19.7298  0.0  0.0  ?  ?  ?  ?  ?  .    520  HOH B   H1     1
+ATOM   1622 H   H2   . HOH  B ?   520 .   -18.4390     0.4695    18.8457  0.0  0.0  ?  ?  ?  ?  ?  .    520  HOH B   H2     1
+ATOM   1623 O   O    . HOH  B ?   521 .     5.5427     8.2798    14.3146  0.0  0.0  ?  ?  ?  ?  ?  .    521  HOH B    O     1
+ATOM   1624 H   H1   . HOH  B ?   521 .     4.8876     7.7508    14.7698  0.0  0.0  ?  ?  ?  ?  ?  .    521  HOH B   H1     1
+ATOM   1625 H   H2   . HOH  B ?   521 .     6.3146     7.7158    14.2653  0.0  0.0  ?  ?  ?  ?  ?  .    521  HOH B   H2     1
+ATOM   1626 O   O    . HOH  B ?   522 .    -3.6330    -1.4285    14.5340  0.0  0.0  ?  ?  ?  ?  ?  .    522  HOH B    O     1
+ATOM   1627 H   H1   . HOH  B ?   522 .    -4.2889    -1.9908    14.1219  0.0  0.0  ?  ?  ?  ?  ?  .    522  HOH B   H1     1
+ATOM   1628 H   H2   . HOH  B ?   522 .    -2.7968    -1.7445    14.1919  0.0  0.0  ?  ?  ?  ?  ?  .    522  HOH B   H2     1
+ATOM   1629 O   O    . HOH  B ?   523 .    -1.9436    14.4844    11.9317  0.0  0.0  ?  ?  ?  ?  ?  .    523  HOH B    O     1
+ATOM   1630 H   H1   . HOH  B ?   523 .    -1.1689    13.9222    11.9404  0.0  0.0  ?  ?  ?  ?  ?  .    523  HOH B   H1     1
+ATOM   1631 H   H2   . HOH  B ?   523 .    -2.6764    13.8855    12.0746  0.0  0.0  ?  ?  ?  ?  ?  .    523  HOH B   H2     1
+ATOM   1632 O   O    . HOH  B ?   524 .   -15.7046    15.2682    11.3218  0.0  0.0  ?  ?  ?  ?  ?  .    524  HOH B    O     1
+ATOM   1633 H   H1   . HOH  B ?   524 .   -15.9635    15.9773    11.9104  0.0  0.0  ?  ?  ?  ?  ?  .    524  HOH B   H1     1
+ATOM   1634 H   H2   . HOH  B ?   524 .   -16.3858    14.6047    11.4311  0.0  0.0  ?  ?  ?  ?  ?  .    524  HOH B   H2     1
+ATOM   1635 O   O    . HOH  B ?   525 .     2.7511    11.4585    16.0706  0.0  0.0  ?  ?  ?  ?  ?  .    525  HOH B    O     1
+ATOM   1636 H   H1   . HOH  B ?   525 .     2.5498    12.3018    15.6649  0.0  0.0  ?  ?  ?  ?  ?  .    525  HOH B   H1     1
+ATOM   1637 H   H2   . HOH  B ?   525 .     2.3168    10.8138    15.5121  0.0  0.0  ?  ?  ?  ?  ?  .    525  HOH B   H2     1
+ATOM   1638 O   O    . HOH  B ?   526 .     4.9421    15.5433    22.1178  0.0  0.0  ?  ?  ?  ?  ?  .    526  HOH B    O     1
+ATOM   1639 H   H1   . HOH  B ?   526 .     4.8731    14.7968    21.5227  0.0  0.0  ?  ?  ?  ?  ?  .    526  HOH B   H1     1
+ATOM   1640 H   H2   . HOH  B ?   526 .     4.0491    15.6819    22.4334  0.0  0.0  ?  ?  ?  ?  ?  .    526  HOH B   H2     1
+ATOM   1641 O   O    . HOH  B ?   527 .   -19.2312    -5.8387    15.0657  0.0  0.0  ?  ?  ?  ?  ?  .    527  HOH B    O     1
+ATOM   1642 H   H1   . HOH  B ?   527 .   -18.7196    -6.6026    14.7994  0.0  0.0  ?  ?  ?  ?  ?  .    527  HOH B   H1     1
+ATOM   1643 H   H2   . HOH  B ?   527 .   -19.2794    -5.2959    14.2787  0.0  0.0  ?  ?  ?  ?  ?  .    527  HOH B   H2     1
+ATOM   1644 O   O    . HOH  B ?   528 .   -13.7497   -10.2985    20.9345  0.0  0.0  ?  ?  ?  ?  ?  .    528  HOH B    O     1
+ATOM   1645 H   H1   . HOH  B ?   528 .   -12.7997   -10.1862    20.9019  0.0  0.0  ?  ?  ?  ?  ?  .    528  HOH B   H1     1
+ATOM   1646 H   H2   . HOH  B ?   528 .   -14.0914    -9.6236    20.3480  0.0  0.0  ?  ?  ?  ?  ?  .    528  HOH B   H2     1
+ATOM   1647 O   O    . HOH  B ?   529 .     0.5311     0.4216    34.3658  0.0  0.0  ?  ?  ?  ?  ?  .    529  HOH B    O     1
+ATOM   1648 H   H1   . HOH  B ?   529 .     0.9488    -0.1564    35.0043  0.0  0.0  ?  ?  ?  ?  ?  .    529  HOH B   H1     1
+ATOM   1649 H   H2   . HOH  B ?   529 .     1.2097     0.5862    33.7111  0.0  0.0  ?  ?  ?  ?  ?  .    529  HOH B   H2     1
+ATOM   1650 O   O    . HOH  B ?   530 .    -7.7848    -6.3903     7.2695  0.0  0.0  ?  ?  ?  ?  ?  .    530  HOH B    O     1
+ATOM   1651 H   H1   . HOH  B ?   530 .    -8.7268    -6.2800     7.3985  0.0  0.0  ?  ?  ?  ?  ?  .    530  HOH B   H1     1
+ATOM   1652 H   H2   . HOH  B ?   530 .    -7.7066    -6.7951     6.4056  0.0  0.0  ?  ?  ?  ?  ?  .    530  HOH B   H2     1
+ATOM   1653 O   O    . HOH  B ?   531 .     4.3109    -9.1163    23.2894  0.0  0.0  ?  ?  ?  ?  ?  .    531  HOH B    O     1
+ATOM   1654 H   H1   . HOH  B ?   531 .     4.4204    -9.4139    22.3863  0.0  0.0  ?  ?  ?  ?  ?  .    531  HOH B   H1     1
+ATOM   1655 H   H2   . HOH  B ?   531 .     3.9083    -9.8588    23.7396  0.0  0.0  ?  ?  ?  ?  ?  .    531  HOH B   H2     1
+ATOM   1656 O   O    . HOH  B ?   532 .   -11.0825    -7.4741    26.9467  0.0  0.0  ?  ?  ?  ?  ?  .    532  HOH B    O     1
+ATOM   1657 H   H1   . HOH  B ?   532 .   -10.8429    -7.4565    27.8733  0.0  0.0  ?  ?  ?  ?  ?  .    532  HOH B   H1     1
+ATOM   1658 H   H2   . HOH  B ?   532 .   -11.7112    -8.1923    26.8750  0.0  0.0  ?  ?  ?  ?  ?  .    532  HOH B   H2     1
+ATOM   1659 O   O    . HOH  B ?   533 .     7.6693    -6.4226    34.2422  0.0  0.0  ?  ?  ?  ?  ?  .    533  HOH B    O     1
+ATOM   1660 H   H1   . HOH  B ?   533 .     8.5324    -6.3310    33.8387  0.0  0.0  ?  ?  ?  ?  ?  .    533  HOH B   H1     1
+ATOM   1661 H   H2   . HOH  B ?   533 .     7.0556    -6.1460    33.5616  0.0  0.0  ?  ?  ?  ?  ?  .    533  HOH B   H2     1
+ATOM   1662 O   O    . HOH  B ?   534 .     0.8635    -9.9081    17.7511  0.0  0.0  ?  ?  ?  ?  ?  .    534  HOH B    O     1
+ATOM   1663 H   H1   . HOH  B ?   534 .     0.4513   -10.2239    18.5553  0.0  0.0  ?  ?  ?  ?  ?  .    534  HOH B   H1     1
+ATOM   1664 H   H2   . HOH  B ?   534 .     0.6729    -8.9702    17.7361  0.0  0.0  ?  ?  ?  ?  ?  .    534  HOH B   H2     1
+ATOM   1665 O   O    . HOH  B ?   535 .     1.2320    -5.1113    22.9615  0.0  0.0  ?  ?  ?  ?  ?  .    535  HOH B    O     1
+ATOM   1666 H   H1   . HOH  B ?   535 .     0.4835    -4.5367    23.1224  0.0  0.0  ?  ?  ?  ?  ?  .    535  HOH B   H1     1
+ATOM   1667 H   H2   . HOH  B ?   535 .     1.2353    -5.2411    22.0131  0.0  0.0  ?  ?  ?  ?  ?  .    535  HOH B   H2     1
+ATOM   1668 O   O    . HOH  B ?   536 .    -2.1718    -0.6253    36.4934  0.0  0.0  ?  ?  ?  ?  ?  .    536  HOH B    O     1
+ATOM   1669 H   H1   . HOH  B ?   536 .    -2.7601     0.0401    36.8504  0.0  0.0  ?  ?  ?  ?  ?  .    536  HOH B   H1     1
+ATOM   1670 H   H2   . HOH  B ?   536 .    -2.2770    -0.5544    35.5446  0.0  0.0  ?  ?  ?  ?  ?  .    536  HOH B   H2     1
+ATOM   1671 O   O    . HOH  B ?   537 .     8.1834    -9.0102    15.5810  0.0  0.0  ?  ?  ?  ?  ?  .    537  HOH B    O     1
+ATOM   1672 H   H1   . HOH  B ?   537 .     7.5867    -9.4294    16.2011  0.0  0.0  ?  ?  ?  ?  ?  .    537  HOH B   H1     1
+ATOM   1673 H   H2   . HOH  B ?   537 .     7.7595    -9.1182    14.7296  0.0  0.0  ?  ?  ?  ?  ?  .    537  HOH B   H2     1
+ATOM   1674 O   O    . HOH  B ?   538 .   -15.8405     7.1928    23.0442  0.0  0.0  ?  ?  ?  ?  ?  .    538  HOH B    O     1
+ATOM   1675 H   H1   . HOH  B ?   538 .   -16.6858     7.4272    22.6611  0.0  0.0  ?  ?  ?  ?  ?  .    538  HOH B   H1     1
+ATOM   1676 H   H2   . HOH  B ?   538 .   -15.9673     7.2968    23.9873  0.0  0.0  ?  ?  ?  ?  ?  .    538  HOH B   H2     1
+ATOM   1677 O   O    . HOH  B ?   539 .     2.9242     2.2026    25.5389  0.0  0.0  ?  ?  ?  ?  ?  .    539  HOH B    O     1
+ATOM   1678 H   H1   . HOH  B ?   539 .     2.8384     1.8902    26.4396  0.0  0.0  ?  ?  ?  ?  ?  .    539  HOH B   H1     1
+ATOM   1679 H   H2   . HOH  B ?   539 .     3.3285     3.0663    25.6220  0.0  0.0  ?  ?  ?  ?  ?  .    539  HOH B   H2     1
+ATOM   1680 O   O    . HOH  B ?   540 .   -17.3856    -6.4541    29.3005  0.0  0.0  ?  ?  ?  ?  ?  .    540  HOH B    O     1
+ATOM   1681 H   H1   . HOH  B ?   540 .   -18.0494    -6.6586    28.6419  0.0  0.0  ?  ?  ?  ?  ?  .    540  HOH B   H1     1
+ATOM   1682 H   H2   . HOH  B ?   540 .   -16.7449    -5.9153    28.8362  0.0  0.0  ?  ?  ?  ?  ?  .    540  HOH B   H2     1
+ATOM   1683 O   O    . HOH  B ?   541 .     9.2986    10.9612    30.6759  0.0  0.0  ?  ?  ?  ?  ?  .    541  HOH B    O     1
+ATOM   1684 H   H1   . HOH  B ?   541 .    10.0400    10.4525    30.3476  0.0  0.0  ?  ?  ?  ?  ?  .    541  HOH B   H1     1
+ATOM   1685 H   H2   . HOH  B ?   541 .     8.6050    10.8174    30.0321  0.0  0.0  ?  ?  ?  ?  ?  .    541  HOH B   H2     1
+ATOM   1686 O   O    . HOH  B ?   542 .     2.8334    19.7650    14.0660  0.0  0.0  ?  ?  ?  ?  ?  .    542  HOH B    O     1
+ATOM   1687 H   H1   . HOH  B ?   542 .     2.0381    19.7236    14.5971  0.0  0.0  ?  ?  ?  ?  ?  .    542  HOH B   H1     1
+ATOM   1688 H   H2   . HOH  B ?   542 .     3.3627    19.0270    14.3685  0.0  0.0  ?  ?  ?  ?  ?  .    542  HOH B   H2     1
+ATOM   1689 O   O    . HOH  B ?   543 .    10.5043    -1.3154    13.7503  0.0  0.0  ?  ?  ?  ?  ?  .    543  HOH B    O     1
+ATOM   1690 H   H1   . HOH  B ?   543 .     9.5664    -1.2565    13.9322  0.0  0.0  ?  ?  ?  ?  ?  .    543  HOH B   H1     1
+ATOM   1691 H   H2   . HOH  B ?   543 .    10.5751    -1.9831    13.0682  0.0  0.0  ?  ?  ?  ?  ?  .    543  HOH B   H2     1
+ATOM   1692 O   O    . HOH  B ?   544 .    -7.8964    -3.1228    18.8728  0.0  0.0  ?  ?  ?  ?  ?  .    544  HOH B    O     1
+ATOM   1693 H   H1   . HOH  B ?   544 .    -7.4796    -3.1730    18.0126  0.0  0.0  ?  ?  ?  ?  ?  .    544  HOH B   H1     1
+ATOM   1694 H   H2   . HOH  B ?   544 .    -7.9130    -4.0276    19.1847  0.0  0.0  ?  ?  ?  ?  ?  .    544  HOH B   H2     1
+ATOM   1695 O   O    . HOH  B ?   545 .     1.0647     0.0017    18.7319  0.0  0.0  ?  ?  ?  ?  ?  .    545  HOH B    O     1
+ATOM   1696 H   H1   . HOH  B ?   545 .     0.1879    -0.0406    18.3501  0.0  0.0  ?  ?  ?  ?  ?  .    545  HOH B   H1     1
+ATOM   1697 H   H2   . HOH  B ?   545 .     1.6193     0.3290    18.0238  0.0  0.0  ?  ?  ?  ?  ?  .    545  HOH B   H2     1
+ATOM   1698 O   O    . HOH  B ?   546 .     7.7961    -1.3946    25.2162  0.0  0.0  ?  ?  ?  ?  ?  .    546  HOH B    O     1
+ATOM   1699 H   H1   . HOH  B ?   546 .     8.6547    -1.8177    25.2141  0.0  0.0  ?  ?  ?  ?  ?  .    546  HOH B   H1     1
+ATOM   1700 H   H2   . HOH  B ?   546 .     7.2968    -1.8681    25.8815  0.0  0.0  ?  ?  ?  ?  ?  .    546  HOH B   H2     1
+ATOM   1701 O   O    . HOH  B ?   547 .     4.4533    10.6063    35.9555  0.0  0.0  ?  ?  ?  ?  ?  .    547  HOH B    O     1
+ATOM   1702 H   H1   . HOH  B ?   547 .     4.1723    10.3730    35.0707  0.0  0.0  ?  ?  ?  ?  ?  .    547  HOH B   H1     1
+ATOM   1703 H   H2   . HOH  B ?   547 .     5.2229    11.1602    35.8246  0.0  0.0  ?  ?  ?  ?  ?  .    547  HOH B   H2     1
+ATOM   1704 O   O    . HOH  B ?   548 .   -17.4324    -1.9581    15.7159  0.0  0.0  ?  ?  ?  ?  ?  .    548  HOH B    O     1
+ATOM   1705 H   H1   . HOH  B ?   548 .   -16.8197    -1.4987    16.2901  0.0  0.0  ?  ?  ?  ?  ?  .    548  HOH B   H1     1
+ATOM   1706 H   H2   . HOH  B ?   548 .   -18.1342    -1.3263    15.5592  0.0  0.0  ?  ?  ?  ?  ?  .    548  HOH B   H2     1
+ATOM   1707 O   O    . HOH  B ?   549 .   -18.5627    -2.1134    24.9662  0.0  0.0  ?  ?  ?  ?  ?  .    549  HOH B    O     1
+ATOM   1708 H   H1   . HOH  B ?   549 .   -17.7363    -1.9081    25.4034  0.0  0.0  ?  ?  ?  ?  ?  .    549  HOH B   H1     1
+ATOM   1709 H   H2   . HOH  B ?   549 .   -19.2308    -1.9707    25.6367  0.0  0.0  ?  ?  ?  ?  ?  .    549  HOH B   H2     1
+ATOM   1710 O   O    . HOH  B ?   550 .     7.1029    -4.5374    19.6181  0.0  0.0  ?  ?  ?  ?  ?  .    550  HOH B    O     1
+ATOM   1711 H   H1   . HOH  B ?   550 .     7.2747    -5.3326    19.1136  0.0  0.0  ?  ?  ?  ?  ?  .    550  HOH B   H1     1
+ATOM   1712 H   H2   . HOH  B ?   550 .     7.0543    -3.8425    18.9616  0.0  0.0  ?  ?  ?  ?  ?  .    550  HOH B   H2     1
+ATOM   1713 O   O    . HOH  B ?   551 .   -14.6012    -7.3050    10.0461  0.0  0.0  ?  ?  ?  ?  ?  .    551  HOH B    O     1
+ATOM   1714 H   H1   . HOH  B ?   551 .   -14.9126    -6.5643    10.5663  0.0  0.0  ?  ?  ?  ?  ?  .    551  HOH B   H1     1
+ATOM   1715 H   H2   . HOH  B ?   551 .   -15.3419    -7.5316     9.4838  0.0  0.0  ?  ?  ?  ?  ?  .    551  HOH B   H2     1
+ATOM   1716 O   O    . HOH  B ?   552 .     0.2976    -7.5549    14.8915  0.0  0.0  ?  ?  ?  ?  ?  .    552  HOH B    O     1
+ATOM   1717 H   H1   . HOH  B ?   552 .     0.5218    -8.4789    14.7813  0.0  0.0  ?  ?  ?  ?  ?  .    552  HOH B   H1     1
+ATOM   1718 H   H2   . HOH  B ?   552 .    -0.6522    -7.5508    15.0103  0.0  0.0  ?  ?  ?  ?  ?  .    552  HOH B   H2     1
+ATOM   1719 O   O    . HOH  B ?   553 .    -2.8102    18.8906    17.0213  0.0  0.0  ?  ?  ?  ?  ?  .    553  HOH B    O     1
+ATOM   1720 H   H1   . HOH  B ?   553 .    -3.3979    18.9252    17.7760  0.0  0.0  ?  ?  ?  ?  ?  .    553  HOH B   H1     1
+ATOM   1721 H   H2   . HOH  B ?   553 .    -3.3333    19.2277    16.2941  0.0  0.0  ?  ?  ?  ?  ?  .    553  HOH B   H2     1
+ATOM   1722 O   O    . HOH  B ?   554 .   -14.5298    -1.3021    12.6304  0.0  0.0  ?  ?  ?  ?  ?  .    554  HOH B    O     1
+ATOM   1723 H   H1   . HOH  B ?   554 .   -14.6677    -0.7392    13.3922  0.0  0.0  ?  ?  ?  ?  ?  .    554  HOH B   H1     1
+ATOM   1724 H   H2   . HOH  B ?   554 .   -14.0303    -0.7606    12.0192  0.0  0.0  ?  ?  ?  ?  ?  .    554  HOH B   H2     1
+ATOM   1725 O   O    . HOH  B ?   555 .     0.0196    16.4331    27.5603  0.0  0.0  ?  ?  ?  ?  ?  .    555  HOH B    O     1
+ATOM   1726 H   H1   . HOH  B ?   555 .     0.6462    15.7856    27.2374  0.0  0.0  ?  ?  ?  ?  ?  .    555  HOH B   H1     1
+ATOM   1727 H   H2   . HOH  B ?   555 .     0.2235    17.2296    27.0702  0.0  0.0  ?  ?  ?  ?  ?  .    555  HOH B   H2     1
+ATOM   1728 O   O    . HOH  B ?   556 .     5.6254    16.8334    27.8426  0.0  0.0  ?  ?  ?  ?  ?  .    556  HOH B    O     1
+ATOM   1729 H   H1   . HOH  B ?   556 .     5.0946    16.0683    27.6209  0.0  0.0  ?  ?  ?  ?  ?  .    556  HOH B   H1     1
+ATOM   1730 H   H2   . HOH  B ?   556 .     5.1145    17.5792    27.5281  0.0  0.0  ?  ?  ?  ?  ?  .    556  HOH B   H2     1
+ATOM   1731 O   O    . HOH  B ?   557 .    -4.3260     4.9030     6.6905  0.0  0.0  ?  ?  ?  ?  ?  .    557  HOH B    O     1
+ATOM   1732 H   H1   . HOH  B ?   557 .    -4.7815     4.0614     6.6704  0.0  0.0  ?  ?  ?  ?  ?  .    557  HOH B   H1     1
+ATOM   1733 H   H2   . HOH  B ?   557 .    -3.4660     4.7195     6.3123  0.0  0.0  ?  ?  ?  ?  ?  .    557  HOH B   H2     1
+ATOM   1734 O   O    . HOH  B ?   558 .     1.6511    -2.6279    15.8698  0.0  0.0  ?  ?  ?  ?  ?  .    558  HOH B    O     1
+ATOM   1735 H   H1   . HOH  B ?   558 .     2.3025    -3.2993    15.6669  0.0  0.0  ?  ?  ?  ?  ?  .    558  HOH B   H1     1
+ATOM   1736 H   H2   . HOH  B ?   558 .     1.5786    -2.1132    15.0661  0.0  0.0  ?  ?  ?  ?  ?  .    558  HOH B   H2     1
+ATOM   1737 O   O    . HOH  B ?   559 .     3.3792     0.6529    14.4795  0.0  0.0  ?  ?  ?  ?  ?  .    559  HOH B    O     1
+ATOM   1738 H   H1   . HOH  B ?   559 .     4.2220     0.4885    14.9023  0.0  0.0  ?  ?  ?  ?  ?  .    559  HOH B   H1     1
+ATOM   1739 H   H2   . HOH  B ?   559 .     3.5427     1.3964    13.8993  0.0  0.0  ?  ?  ?  ?  ?  .    559  HOH B   H2     1
+ATOM   1740 O   O    . HOH  B ?   560 .    -0.6094    15.6665    23.2339  0.0  0.0  ?  ?  ?  ?  ?  .    560  HOH B    O     1
+ATOM   1741 H   H1   . HOH  B ?   560 .    -0.9239    16.5175    23.5391  0.0  0.0  ?  ?  ?  ?  ?  .    560  HOH B   H1     1
+ATOM   1742 H   H2   . HOH  B ?   560 .    -0.7679    15.0744    23.9691  0.0  0.0  ?  ?  ?  ?  ?  .    560  HOH B   H2     1
+ATOM   1743 O   O    . HOH  B ?   561 .     7.0373    -2.6203    17.5624  0.0  0.0  ?  ?  ?  ?  ?  .    561  HOH B    O     1
+ATOM   1744 H   H1   . HOH  B ?   561 .     6.6636    -1.8309    17.9542  0.0  0.0  ?  ?  ?  ?  ?  .    561  HOH B   H1     1
+ATOM   1745 H   H2   . HOH  B ?   561 .     6.8461    -2.5381    16.6281  0.0  0.0  ?  ?  ?  ?  ?  .    561  HOH B   H2     1
+ATOM   1746 O   O    . HOH  B ?   562 .     4.4079    -4.2616     7.6221  0.0  0.0  ?  ?  ?  ?  ?  .    562  HOH B    O     1
+ATOM   1747 H   H1   . HOH  B ?   562 .     4.9124    -4.4558     6.8321  0.0  0.0  ?  ?  ?  ?  ?  .    562  HOH B   H1     1
+ATOM   1748 H   H2   . HOH  B ?   562 .     5.0310    -4.3777     8.3394  0.0  0.0  ?  ?  ?  ?  ?  .    562  HOH B   H2     1
+ATOM   1749 O   O    . HOH  B ?   563 .     6.0032     6.9023    26.5083  0.0  0.0  ?  ?  ?  ?  ?  .    563  HOH B    O     1
+ATOM   1750 H   H1   . HOH  B ?   563 .     5.3392     7.4164    26.9677  0.0  0.0  ?  ?  ?  ?  ?  .    563  HOH B   H1     1
+ATOM   1751 H   H2   . HOH  B ?   563 .     6.7428     7.5015    26.4069  0.0  0.0  ?  ?  ?  ?  ?  .    563  HOH B   H2     1
+ATOM   1752 O   O    . HOH  B ?   564 .     1.4994    -5.4780    13.5470  0.0  0.0  ?  ?  ?  ?  ?  .    564  HOH B    O     1
+ATOM   1753 H   H1   . HOH  B ?   564 .     1.2357    -6.2180    14.0939  0.0  0.0  ?  ?  ?  ?  ?  .    564  HOH B   H1     1
+ATOM   1754 H   H2   . HOH  B ?   564 .     2.2932    -5.7778    13.1041  0.0  0.0  ?  ?  ?  ?  ?  .    564  HOH B   H2     1
+ATOM   1755 O   O    . HOH  B ?   565 .   -16.1561     5.8887    28.6933  0.0  0.0  ?  ?  ?  ?  ?  .    565  HOH B    O     1
+ATOM   1756 H   H1   . HOH  B ?   565 .   -16.9904     6.1990    28.3414  0.0  0.0  ?  ?  ?  ?  ?  .    565  HOH B   H1     1
+ATOM   1757 H   H2   . HOH  B ?   565 .   -15.5740     6.6463    28.6341  0.0  0.0  ?  ?  ?  ?  ?  .    565  HOH B   H2     1
+ATOM   1758 O   O    . HOH  B ?   566 .     2.5399    13.8301    14.6539  0.0  0.0  ?  ?  ?  ?  ?  .    566  HOH B    O     1
+ATOM   1759 H   H1   . HOH  B ?   566 .     1.9419    14.5516    14.4584  0.0  0.0  ?  ?  ?  ?  ?  .    566  HOH B   H1     1
+ATOM   1760 H   H2   . HOH  B ?   566 .     2.5327    13.2914    13.8627  0.0  0.0  ?  ?  ?  ?  ?  .    566  HOH B   H2     1
+ATOM   1761 O   O    . HOH  B ?   567 .    -5.9094    -7.8498    18.4832  0.0  0.0  ?  ?  ?  ?  ?  .    567  HOH B    O     1
+ATOM   1762 H   H1   . HOH  B ?   567 .    -5.0673    -8.2183    18.2161  0.0  0.0  ?  ?  ?  ?  ?  .    567  HOH B   H1     1
+ATOM   1763 H   H2   . HOH  B ?   567 .    -6.5400    -8.5519    18.3235  0.0  0.0  ?  ?  ?  ?  ?  .    567  HOH B   H2     1
+ATOM   1764 O   O    . HOH  B ?   568 .   -17.7929    -4.4895    21.2501  0.0  0.0  ?  ?  ?  ?  ?  .    568  HOH B    O     1
+ATOM   1765 H   H1   . HOH  B ?   568 .   -18.6667    -4.4068    21.6320  0.0  0.0  ?  ?  ?  ?  ?  .    568  HOH B   H1     1
+ATOM   1766 H   H2   . HOH  B ?   568 .   -17.6433    -3.6528    20.8099  0.0  0.0  ?  ?  ?  ?  ?  .    568  HOH B   H2     1
+ATOM   1767 O   O    . HOH  B ?   569 .   -19.3461     8.0931    14.7057  0.0  0.0  ?  ?  ?  ?  ?  .    569  HOH B    O     1
+ATOM   1768 H   H1   . HOH  B ?   569 .   -19.4773     9.0411    14.6874  0.0  0.0  ?  ?  ?  ?  ?  .    569  HOH B   H1     1
+ATOM   1769 H   H2   . HOH  B ?   569 .   -18.9135     7.9269    15.5432  0.0  0.0  ?  ?  ?  ?  ?  .    569  HOH B   H2     1
+ATOM   1770 O   O    . HOH  B ?   570 .    -9.9206     6.7053    27.4367  0.0  0.0  ?  ?  ?  ?  ?  .    570  HOH B    O     1
+ATOM   1771 H   H1   . HOH  B ?   570 .   -10.5048     6.7212    26.6787  0.0  0.0  ?  ?  ?  ?  ?  .    570  HOH B   H1     1
+ATOM   1772 H   H2   . HOH  B ?   570 .    -9.9844     5.8103    27.7701  0.0  0.0  ?  ?  ?  ?  ?  .    570  HOH B   H2     1
+ATOM   1773 O   O    . HOH  B ?   571 .     4.9494     2.7237    17.6561  0.0  0.0  ?  ?  ?  ?  ?  .    571  HOH B    O     1
+ATOM   1774 H   H1   . HOH  B ?   571 .     4.3373     2.9249    18.3640  0.0  0.0  ?  ?  ?  ?  ?  .    571  HOH B   H1     1
+ATOM   1775 H   H2   . HOH  B ?   571 .     5.7728     2.5226    18.1007  0.0  0.0  ?  ?  ?  ?  ?  .    571  HOH B   H2     1
+ATOM   1776 O   O    . HOH  B ?   572 .     7.1837    16.6462    21.0252  0.0  0.0  ?  ?  ?  ?  ?  .    572  HOH B    O     1
+ATOM   1777 H   H1   . HOH  B ?   572 .     6.4276    16.3304    21.5200  0.0  0.0  ?  ?  ?  ?  ?  .    572  HOH B   H1     1
+ATOM   1778 H   H2   . HOH  B ?   572 .     7.9288    16.5044    21.6090  0.0  0.0  ?  ?  ?  ?  ?  .    572  HOH B   H2     1
+ATOM   1779 O   O    . HOH  B ?   573 .     4.5662    -8.9213    13.3247  0.0  0.0  ?  ?  ?  ?  ?  .    573  HOH B    O     1
+ATOM   1780 H   H1   . HOH  B ?   573 .     4.1341    -9.6183    12.8311  0.0  0.0  ?  ?  ?  ?  ?  .    573  HOH B   H1     1
+ATOM   1781 H   H2   . HOH  B ?   573 .     5.4836    -9.1911    13.3679  0.0  0.0  ?  ?  ?  ?  ?  .    573  HOH B   H2     1
+ATOM   1782 O   O    . HOH  B ?   574 .     7.6756     2.0077    10.3930  0.0  0.0  ?  ?  ?  ?  ?  .    574  HOH B    O     1
+ATOM   1783 H   H1   . HOH  B ?   574 .     7.4133     1.9628    11.3125  0.0  0.0  ?  ?  ?  ?  ?  .    574  HOH B   H1     1
+ATOM   1784 H   H2   . HOH  B ?   574 .     8.0337     2.8892    10.2883  0.0  0.0  ?  ?  ?  ?  ?  .    574  HOH B   H2     1
+ATOM   1785 O   O    . HOH  B ?   575 .   -14.9415     2.7650    23.8502  0.0  0.0  ?  ?  ?  ?  ?  .    575  HOH B    O     1
+ATOM   1786 H   H1   . HOH  B ?   575 .   -14.0911     3.1158    24.1149  0.0  0.0  ?  ?  ?  ?  ?  .    575  HOH B   H1     1
+ATOM   1787 H   H2   . HOH  B ?   575 .   -15.5678     3.4485    24.0888  0.0  0.0  ?  ?  ?  ?  ?  .    575  HOH B   H2     1
+ATOM   1788 O   O    . HOH  B ?   576 .     1.7423     3.8631    37.3312  0.0  0.0  ?  ?  ?  ?  ?  .    576  HOH B    O     1
+ATOM   1789 H   H1   . HOH  B ?   576 .     2.3839     4.4867    36.9911  0.0  0.0  ?  ?  ?  ?  ?  .    576  HOH B   H1     1
+ATOM   1790 H   H2   . HOH  B ?   576 .     1.0143     4.4075    37.6311  0.0  0.0  ?  ?  ?  ?  ?  .    576  HOH B   H2     1
+ATOM   1791 O   O    . HOH  B ?   577 .     4.3785    -6.8659    15.3183  0.0  0.0  ?  ?  ?  ?  ?  .    577  HOH B    O     1
+ATOM   1792 H   H1   . HOH  B ?   577 .     4.2937    -7.6488    14.7742  0.0  0.0  ?  ?  ?  ?  ?  .    577  HOH B   H1     1
+ATOM   1793 H   H2   . HOH  B ?   577 .     5.3227    -6.7350    15.4050  0.0  0.0  ?  ?  ?  ?  ?  .    577  HOH B   H2     1
+ATOM   1794 O   O    . HOH  B ?   578 .     6.2125     5.0704     7.2118  0.0  0.0  ?  ?  ?  ?  ?  .    578  HOH B    O     1
+ATOM   1795 H   H1   . HOH  B ?   578 .     5.9984     4.2591     7.6724  0.0  0.0  ?  ?  ?  ?  ?  .    578  HOH B   H1     1
+ATOM   1796 H   H2   . HOH  B ?   578 .     5.5846     5.1098     6.4904  0.0  0.0  ?  ?  ?  ?  ?  .    578  HOH B   H2     1
+ATOM   1797 O   O    . HOH  B ?   579 .     1.1061    -5.5028    20.2985  0.0  0.0  ?  ?  ?  ?  ?  .    579  HOH B    O     1
+ATOM   1798 H   H1   . HOH  B ?   579 .     0.4361    -4.9086    19.9604  0.0  0.0  ?  ?  ?  ?  ?  .    579  HOH B   H1     1
+ATOM   1799 H   H2   . HOH  B ?   579 .     1.7690    -5.5343    19.6088  0.0  0.0  ?  ?  ?  ?  ?  .    579  HOH B   H2     1
+ATOM   1800 O   O    . HOH  B ?   580 .   -13.9782    -1.7155     7.9235  0.0  0.0  ?  ?  ?  ?  ?  .    580  HOH B    O     1
+ATOM   1801 H   H1   . HOH  B ?   580 .   -14.4355    -0.9505     8.2726  0.0  0.0  ?  ?  ?  ?  ?  .    580  HOH B   H1     1
+ATOM   1802 H   H2   . HOH  B ?   580 .   -13.1859    -1.7853     8.4560  0.0  0.0  ?  ?  ?  ?  ?  .    580  HOH B   H2     1
+ATOM   1803 O   O    . HOH  B ?   581 .     5.9088     1.1064    15.5709  0.0  0.0  ?  ?  ?  ?  ?  .    581  HOH B    O     1
+ATOM   1804 H   H1   . HOH  B ?   581 .     5.5340     1.5734    16.3177  0.0  0.0  ?  ?  ?  ?  ?  .    581  HOH B   H1     1
+ATOM   1805 H   H2   . HOH  B ?   581 .     6.8350     1.0063    15.7908  0.0  0.0  ?  ?  ?  ?  ?  .    581  HOH B   H2     1
+ATOM   1806 O   O    . HOH  B ?   582 .     6.9725    -5.8988    15.4410  0.0  0.0  ?  ?  ?  ?  ?  .    582  HOH B    O     1
+ATOM   1807 H   H1   . HOH  B ?   582 .     6.8388    -4.9576    15.3287  0.0  0.0  ?  ?  ?  ?  ?  .    582  HOH B   H1     1
+ATOM   1808 H   H2   . HOH  B ?   582 .     7.3531    -6.1878    14.6116  0.0  0.0  ?  ?  ?  ?  ?  .    582  HOH B   H2     1
+ATOM   1809 O   O    . HOH  B ?   583 .     3.2657    -1.6905    31.3758  0.0  0.0  ?  ?  ?  ?  ?  .    583  HOH B    O     1
+ATOM   1810 H   H1   . HOH  B ?   583 .     2.6665    -2.4030    31.1531  0.0  0.0  ?  ?  ?  ?  ?  .    583  HOH B   H1     1
+ATOM   1811 H   H2   . HOH  B ?   583 .     4.0473    -2.1301    31.7106  0.0  0.0  ?  ?  ?  ?  ?  .    583  HOH B   H2     1
+ATOM   1812 O   O    . HOH  B ?   584 .    -4.0138     6.3687     8.9234  0.0  0.0  ?  ?  ?  ?  ?  .    584  HOH B    O     1
+ATOM   1813 H   H1   . HOH  B ?   584 .    -4.2558     5.8589     8.1502  0.0  0.0  ?  ?  ?  ?  ?  .    584  HOH B   H1     1
+ATOM   1814 H   H2   . HOH  B ?   584 .    -3.7417     7.2179     8.5754  0.0  0.0  ?  ?  ?  ?  ?  .    584  HOH B   H2     1
+ATOM   1815 O   O    . HOH  B ?   585 .     2.6049   -11.3581    20.2890  0.0  0.0  ?  ?  ?  ?  ?  .    585  HOH B    O     1
+ATOM   1816 H   H1   . HOH  B ?   585 .     3.0782   -12.1014    19.9152  0.0  0.0  ?  ?  ?  ?  ?  .    585  HOH B   H1     1
+ATOM   1817 H   H2   . HOH  B ?   585 .     3.2864   -10.7177    20.4931  0.0  0.0  ?  ?  ?  ?  ?  .    585  HOH B   H2     1
+ATOM   1818 O   O    . HOH  B ?   586 .   -11.4393     7.9298    12.4257  0.0  0.0  ?  ?  ?  ?  ?  .    586  HOH B    O     1
+ATOM   1819 H   H1   . HOH  B ?   586 .   -11.8533     7.1638    12.8233  0.0  0.0  ?  ?  ?  ?  ?  .    586  HOH B   H1     1
+ATOM   1820 H   H2   . HOH  B ?   586 .   -12.0038     8.1502    11.6848  0.0  0.0  ?  ?  ?  ?  ?  .    586  HOH B   H2     1
+ATOM   1821 O   O    . HOH  B ?   587 .   -19.7971     0.9951    11.0075  0.0  0.0  ?  ?  ?  ?  ?  .    587  HOH B    O     1
+ATOM   1822 H   H1   . HOH  B ?   587 .   -19.2209     1.6824    10.6730  0.0  0.0  ?  ?  ?  ?  ?  .    587  HOH B   H1     1
+ATOM   1823 H   H2   . HOH  B ?   587 .   -20.6131     1.1077    10.5199  0.0  0.0  ?  ?  ?  ?  ?  .    587  HOH B   H2     1
+ATOM   1824 O   O    . HOH  B ?   588 .    -4.3771    -5.6638    18.9232  0.0  0.0  ?  ?  ?  ?  ?  .    588  HOH B    O     1
+ATOM   1825 H   H1   . HOH  B ?   588 .    -3.5063    -6.0341    19.0675  0.0  0.0  ?  ?  ?  ?  ?  .    588  HOH B   H1     1
+ATOM   1826 H   H2   . HOH  B ?   588 .    -4.9571    -6.4240    18.8802  0.0  0.0  ?  ?  ?  ?  ?  .    588  HOH B   H2     1
+ATOM   1827 O   O    . HOH  B ?   589 .     4.8044    -9.7453    20.6813  0.0  0.0  ?  ?  ?  ?  ?  .    589  HOH B    O     1
+ATOM   1828 H   H1   . HOH  B ?   589 .     5.5277   -10.2736    20.3438  0.0  0.0  ?  ?  ?  ?  ?  .    589  HOH B   H1     1
+ATOM   1829 H   H2   . HOH  B ?   589 .     4.8392    -8.9365    20.1705  0.0  0.0  ?  ?  ?  ?  ?  .    589  HOH B   H2     1
+ATOM   1830 O   O    . HOH  B ?   590 .     5.7674    -0.5441    18.8868  0.0  0.0  ?  ?  ?  ?  ?  .    590  HOH B    O     1
+ATOM   1831 H   H1   . HOH  B ?   590 .     5.6524    -0.6063    19.8351  0.0  0.0  ?  ?  ?  ?  ?  .    590  HOH B   H1     1
+ATOM   1832 H   H2   . HOH  B ?   590 .     4.9660    -0.9202    18.5227  0.0  0.0  ?  ?  ?  ?  ?  .    590  HOH B   H2     1
+ATOM   1833 O   O    . HOH  B ?   591 .     2.0141    -3.0960    10.3208  0.0  0.0  ?  ?  ?  ?  ?  .    591  HOH B    O     1
+ATOM   1834 H   H1   . HOH  B ?   591 .     2.5159    -2.3415    10.0124  0.0  0.0  ?  ?  ?  ?  ?  .    591  HOH B   H1     1
+ATOM   1835 H   H2   . HOH  B ?   591 .     2.0157    -3.0119    11.2743  0.0  0.0  ?  ?  ?  ?  ?  .    591  HOH B   H2     1
+ATOM   1836 O   O    . HOH  B ?   592 .    -2.0321    -9.1521    11.9559  0.0  0.0  ?  ?  ?  ?  ?  .    592  HOH B    O     1
+ATOM   1837 H   H1   . HOH  B ?   592 .    -2.4403    -9.8664    11.4667  0.0  0.0  ?  ?  ?  ?  ?  .    592  HOH B   H1     1
+ATOM   1838 H   H2   . HOH  B ?   592 .    -1.1111    -9.4038    12.0244  0.0  0.0  ?  ?  ?  ?  ?  .    592  HOH B   H2     1
+ATOM   1839 O   O    . HOH  B ?   593 .     8.2378    -1.8481    32.4490  0.0  0.0  ?  ?  ?  ?  ?  .    593  HOH B    O     1
+ATOM   1840 H   H1   . HOH  B ?   593 .     8.8385    -2.2848    33.0529  0.0  0.0  ?  ?  ?  ?  ?  .    593  HOH B   H1     1
+ATOM   1841 H   H2   . HOH  B ?   593 .     8.3370    -0.9162    32.6438  0.0  0.0  ?  ?  ?  ?  ?  .    593  HOH B   H2     1
+ATOM   1842 O   O    . HOH  B ?   594 .     9.5560     9.8541    18.4398  0.0  0.0  ?  ?  ?  ?  ?  .    594  HOH B    O     1
+ATOM   1843 H   H1   . HOH  B ?   594 .     8.6441     9.6053    18.5908  0.0  0.0  ?  ?  ?  ?  ?  .    594  HOH B   H1     1
+ATOM   1844 H   H2   . HOH  B ?   594 .     9.6385     9.8968    17.4871  0.0  0.0  ?  ?  ?  ?  ?  .    594  HOH B   H2     1
+ATOM   1845 O   O    . HOH  B ?   595 .    -0.8069    -2.5816    16.9538  0.0  0.0  ?  ?  ?  ?  ?  .    595  HOH B    O     1
+ATOM   1846 H   H1   . HOH  B ?   595 .    -1.0415    -1.6605    16.8408  0.0  0.0  ?  ?  ?  ?  ?  .    595  HOH B   H1     1
+ATOM   1847 H   H2   . HOH  B ?   595 .     0.0793    -2.6488    16.5985  0.0  0.0  ?  ?  ?  ?  ?  .    595  HOH B   H2     1
+ATOM   1848 O   O    . HOH  B ?   596 .     2.6831     0.8104    32.6962  0.0  0.0  ?  ?  ?  ?  ?  .    596  HOH B    O     1
+ATOM   1849 H   H1   . HOH  B ?   596 .     2.8208    -0.0093    32.2214  0.0  0.0  ?  ?  ?  ?  ?  .    596  HOH B   H1     1
+ATOM   1850 H   H2   . HOH  B ?   596 .     3.4940     0.9421    33.1876  0.0  0.0  ?  ?  ?  ?  ?  .    596  HOH B   H2     1
+ATOM   1851 O   O    . HOH  B ?   597 .    -1.3539     7.6027    31.5443  0.0  0.0  ?  ?  ?  ?  ?  .    597  HOH B    O     1
+ATOM   1852 H   H1   . HOH  B ?   597 .    -0.9738     6.8186    31.9406  0.0  0.0  ?  ?  ?  ?  ?  .    597  HOH B   H1     1
+ATOM   1853 H   H2   . HOH  B ?   597 .    -0.6289     8.2263    31.5032  0.0  0.0  ?  ?  ?  ?  ?  .    597  HOH B   H2     1
+ATOM   1854 O   O    . HOH  B ?   598 .   -19.5770     1.2709    13.7042  0.0  0.0  ?  ?  ?  ?  ?  .    598  HOH B    O     1
+ATOM   1855 H   H1   . HOH  B ?   598 .   -19.6808     1.1145    12.7656  0.0  0.0  ?  ?  ?  ?  ?  .    598  HOH B   H1     1
+ATOM   1856 H   H2   . HOH  B ?   598 .   -20.2165     0.6902    14.1165  0.0  0.0  ?  ?  ?  ?  ?  .    598  HOH B   H2     1
+ATOM   1857 O   O    . HOH  B ?   599 .    -2.1361    -4.7176    15.7637  0.0  0.0  ?  ?  ?  ?  ?  .    599  HOH B    O     1
+ATOM   1858 H   H1   . HOH  B ?   599 .    -1.7931    -4.7650    14.8714  0.0  0.0  ?  ?  ?  ?  ?  .    599  HOH B   H1     1
+ATOM   1859 H   H2   . HOH  B ?   599 .    -1.6911    -3.9644    16.1522  0.0  0.0  ?  ?  ?  ?  ?  .    599  HOH B   H2     1
+ATOM   1860 O   O    . HOH  B ?   600 .    -3.2511    -8.5728    18.0969  0.0  0.0  ?  ?  ?  ?  ?  .    600  HOH B    O     1
+ATOM   1861 H   H1   . HOH  B ?   600 .    -2.6528    -8.0517    18.6325  0.0  0.0  ?  ?  ?  ?  ?  .    600  HOH B   H1     1
+ATOM   1862 H   H2   . HOH  B ?   600 .    -3.2477    -9.4381    18.5062  0.0  0.0  ?  ?  ?  ?  ?  .    600  HOH B   H2     1
+ATOM   1863 O   O    . HOH  B ?   601 .     2.5336    -5.6018     9.2183  0.0  0.0  ?  ?  ?  ?  ?  .    601  HOH B    O     1
+ATOM   1864 H   H1   . HOH  B ?   601 .     2.3042    -4.8219     9.7236  0.0  0.0  ?  ?  ?  ?  ?  .    601  HOH B   H1     1
+ATOM   1865 H   H2   . HOH  B ?   601 .     3.1339    -5.2831     8.5443  0.0  0.0  ?  ?  ?  ?  ?  .    601  HOH B   H2     1
+ATOM   1866 O   O    . HOH  B ?   602 .    -0.0682    18.0057     8.9655  0.0  0.0  ?  ?  ?  ?  ?  .    602  HOH B    O     1
+ATOM   1867 H   H1   . HOH  B ?   602 .     0.7175    17.4622     9.0251  0.0  0.0  ?  ?  ?  ?  ?  .    602  HOH B   H1     1
+ATOM   1868 H   H2   . HOH  B ?   602 .    -0.7729    17.4451     9.2901  0.0  0.0  ?  ?  ?  ?  ?  .    602  HOH B   H2     1
+ATOM   1869 O   O    . HOH  B ?   603 .     2.4558    -6.6820    33.3938  0.0  0.0  ?  ?  ?  ?  ?  .    603  HOH B    O     1
+ATOM   1870 H   H1   . HOH  B ?   603 .     3.1652    -7.1154    32.9192  0.0  0.0  ?  ?  ?  ?  ?  .    603  HOH B   H1     1
+ATOM   1871 H   H2   . HOH  B ?   603 .     1.9233    -6.2752    32.7104  0.0  0.0  ?  ?  ?  ?  ?  .    603  HOH B   H2     1
+ATOM   1872 O   O    . HOH  B ?   604 .     9.0610     9.4094    22.8099  0.0  0.0  ?  ?  ?  ?  ?  .    604  HOH B    O     1
+ATOM   1873 H   H1   . HOH  B ?   604 .     8.7306    10.1404    22.2877  0.0  0.0  ?  ?  ?  ?  ?  .    604  HOH B   H1     1
+ATOM   1874 H   H2   . HOH  B ?   604 .     9.8632     9.7441    23.2107  0.0  0.0  ?  ?  ?  ?  ?  .    604  HOH B   H2     1
+ATOM   1875 O   O    . HOH  B ?   605 .    10.3162    -7.5296    14.5476  0.0  0.0  ?  ?  ?  ?  ?  .    605  HOH B    O     1
+ATOM   1876 H   H1   . HOH  B ?   605 .     9.4751    -7.8440    14.8793  0.0  0.0  ?  ?  ?  ?  ?  .    605  HOH B   H1     1
+ATOM   1877 H   H2   . HOH  B ?   605 .    10.2109    -6.5801    14.4879  0.0  0.0  ?  ?  ?  ?  ?  .    605  HOH B   H2     1
+ATOM   1878 O   O    . HOH  B ?   606 .   -12.1448    -9.4566    13.3289  0.0  0.0  ?  ?  ?  ?  ?  .    606  HOH B    O     1
+ATOM   1879 H   H1   . HOH  B ?   606 .   -11.4170    -9.3139    12.7237  0.0  0.0  ?  ?  ?  ?  ?  .    606  HOH B   H1     1
+ATOM   1880 H   H2   . HOH  B ?   606 .   -12.6453    -8.6412    13.2988  0.0  0.0  ?  ?  ?  ?  ?  .    606  HOH B   H2     1
+ATOM   1881 O   O    . HOH  B ?   607 .     6.3471    -5.1253     9.3669  0.0  0.0  ?  ?  ?  ?  ?  .    607  HOH B    O     1
+ATOM   1882 H   H1   . HOH  B ?   607 .     7.0709    -4.7319     8.8794  0.0  0.0  ?  ?  ?  ?  ?  .    607  HOH B   H1     1
+ATOM   1883 H   H2   . HOH  B ?   607 .     6.3641    -6.0494     9.1177  0.0  0.0  ?  ?  ?  ?  ?  .    607  HOH B   H2     1
+ATOM   1884 O   O    . HOH  B ?   608 .     5.0221     8.7070     8.0239  0.0  0.0  ?  ?  ?  ?  ?  .    608  HOH B    O     1
+ATOM   1885 H   H1   . HOH  B ?   608 .     4.8299     9.3186     7.3132  0.0  0.0  ?  ?  ?  ?  ?  .    608  HOH B   H1     1
+ATOM   1886 H   H2   . HOH  B ?   608 .     5.8851     8.3530     7.8091  0.0  0.0  ?  ?  ?  ?  ?  .    608  HOH B   H2     1
+ATOM   1887 O   O    . HOH  B ?   609 .     7.4881    -5.9698    25.2176  0.0  0.0  ?  ?  ?  ?  ?  .    609  HOH B    O     1
+ATOM   1888 H   H1   . HOH  B ?   609 .     8.2941    -5.6250    24.8332  0.0  0.0  ?  ?  ?  ?  ?  .    609  HOH B   H1     1
+ATOM   1889 H   H2   . HOH  B ?   609 .     7.1084    -6.5160    24.5293  0.0  0.0  ?  ?  ?  ?  ?  .    609  HOH B   H2     1
+ATOM   1890 O   O    . HOH  B ?   610 .    -5.9607   -10.3182    35.6416  0.0  0.0  ?  ?  ?  ?  ?  .    610  HOH B    O     1
+ATOM   1891 H   H1   . HOH  B ?   610 .    -6.7202   -10.3112    35.0591  0.0  0.0  ?  ?  ?  ?  ?  .    610  HOH B   H1     1
+ATOM   1892 H   H2   . HOH  B ?   610 .    -5.4367   -11.0618    35.3439  0.0  0.0  ?  ?  ?  ?  ?  .    610  HOH B   H2     1
+ATOM   1893 O   O    . HOH  B ?   611 .     0.5088    -7.5362    24.0356  0.0  0.0  ?  ?  ?  ?  ?  .    611  HOH B    O     1
+ATOM   1894 H   H1   . HOH  B ?   611 .     0.3424    -7.9953    23.2123  0.0  0.0  ?  ?  ?  ?  ?  .    611  HOH B   H1     1
+ATOM   1895 H   H2   . HOH  B ?   611 .     0.8722    -6.6914    23.7700  0.0  0.0  ?  ?  ?  ?  ?  .    611  HOH B   H2     1
+ATOM   1896 O   O    . HOH  B ?   612 .    -0.8299     2.4785    35.5424  0.0  0.0  ?  ?  ?  ?  ?  .    612  HOH B    O     1
+ATOM   1897 H   H1   . HOH  B ?   612 .    -0.6920     2.1823    36.4421  0.0  0.0  ?  ?  ?  ?  ?  .    612  HOH B   H1     1
+ATOM   1898 H   H2   . HOH  B ?   612 .    -0.3606     1.8403    35.0051  0.0  0.0  ?  ?  ?  ?  ?  .    612  HOH B   H2     1
+ATOM   1899 O   O    . HOH  B ?   613 .     8.0573    -1.6944     8.3832  0.0  0.0  ?  ?  ?  ?  ?  .    613  HOH B    O     1
+ATOM   1900 H   H1   . HOH  B ?   613 .     8.8322    -1.3566     7.9341  0.0  0.0  ?  ?  ?  ?  ?  .    613  HOH B   H1     1
+ATOM   1901 H   H2   . HOH  B ?   613 .     7.9796    -2.5990     8.0801  0.0  0.0  ?  ?  ?  ?  ?  .    613  HOH B   H2     1
+ATOM   1902 O   O    . HOH  B ?   614 .     3.9405     5.4376    36.5217  0.0  0.0  ?  ?  ?  ?  ?  .    614  HOH B    O     1
+ATOM   1903 H   H1   . HOH  B ?   614 .     3.6759     6.0713    37.1886  0.0  0.0  ?  ?  ?  ?  ?  .    614  HOH B   H1     1
+ATOM   1904 H   H2   . HOH  B ?   614 .     4.8471     5.6679    36.3183  0.0  0.0  ?  ?  ?  ?  ?  .    614  HOH B   H2     1
+ATOM   1905 O   O    . HOH  B ?   615 .   -17.7148     5.9572    35.1233  0.0  0.0  ?  ?  ?  ?  ?  .    615  HOH B    O     1
+ATOM   1906 H   H1   . HOH  B ?   615 .   -17.6728     6.2187    34.2035  0.0  0.0  ?  ?  ?  ?  ?  .    615  HOH B   H1     1
+ATOM   1907 H   H2   . HOH  B ?   615 .   -16.7996     5.8897    35.3956  0.0  0.0  ?  ?  ?  ?  ?  .    615  HOH B   H2     1
+ATOM   1908 O   O    . HOH  B ?   616 .     3.7170     4.9887    33.8011  0.0  0.0  ?  ?  ?  ?  ?  .    616  HOH B    O     1
+ATOM   1909 H   H1   . HOH  B ?   616 .     3.5882     5.8948    33.5209  0.0  0.0  ?  ?  ?  ?  ?  .    616  HOH B   H1     1
+ATOM   1910 H   H2   . HOH  B ?   616 .     3.7557     5.0361    34.7563  0.0  0.0  ?  ?  ?  ?  ?  .    616  HOH B   H2     1
+ATOM   1911 O   O    . HOH  B ?   617 .     8.0813    -1.5024    29.6314  0.0  0.0  ?  ?  ?  ?  ?  .    617  HOH B    O     1
+ATOM   1912 H   H1   . HOH  B ?   617 .     7.9238    -0.5660    29.5106  0.0  0.0  ?  ?  ?  ?  ?  .    617  HOH B   H1     1
+ATOM   1913 H   H2   . HOH  B ?   617 .     8.0925    -1.6233    30.5808  0.0  0.0  ?  ?  ?  ?  ?  .    617  HOH B   H2     1
+ATOM   1914 O   O    . HOH  B ?   618 .     7.4993     1.1088    26.3654  0.0  0.0  ?  ?  ?  ?  ?  .    618  HOH B    O     1
+ATOM   1915 H   H1   . HOH  B ?   618 .     7.5951     0.2298    25.9989  0.0  0.0  ?  ?  ?  ?  ?  .    618  HOH B   H1     1
+ATOM   1916 H   H2   . HOH  B ?   618 .     7.3355     0.9637    27.2973  0.0  0.0  ?  ?  ?  ?  ?  .    618  HOH B   H2     1
+ATOM   1917 O   O    . HOH  B ?   619 .     7.9190     2.4930    31.3830  0.0  0.0  ?  ?  ?  ?  ?  .    619  HOH B    O     1
+ATOM   1918 H   H1   . HOH  B ?   619 .     8.3005     1.8829    32.0142  0.0  0.0  ?  ?  ?  ?  ?  .    619  HOH B   H1     1
+ATOM   1919 H   H2   . HOH  B ?   619 .     7.1234     2.8124    31.8087  0.0  0.0  ?  ?  ?  ?  ?  .    619  HOH B   H2     1
+ATOM   1920 O   O    . HOH  B ?   620 .   -19.0920     2.2955    33.0126  0.0  0.0  ?  ?  ?  ?  ?  .    620  HOH B    O     1
+ATOM   1921 H   H1   . HOH  B ?   620 .   -19.2025     2.6708    33.8862  0.0  0.0  ?  ?  ?  ?  ?  .    620  HOH B   H1     1
+ATOM   1922 H   H2   . HOH  B ?   620 .   -18.2082     1.9279    33.0194  0.0  0.0  ?  ?  ?  ?  ?  .    620  HOH B   H2     1
+ATOM   1923 O   O    . HOH  B ?   621 .     4.0031    -9.4980    36.0387  0.0  0.0  ?  ?  ?  ?  ?  .    621  HOH B    O     1
+ATOM   1924 H   H1   . HOH  B ?   621 .     4.3558    -9.8122    35.2062  0.0  0.0  ?  ?  ?  ?  ?  .    621  HOH B   H1     1
+ATOM   1925 H   H2   . HOH  B ?   621 .     3.9762    -8.5459    35.9439  0.0  0.0  ?  ?  ?  ?  ?  .    621  HOH B   H2     1
+ATOM   1926 O   O    . HOH  B ?   622 .     1.5836     1.3546     9.1424  0.0  0.0  ?  ?  ?  ?  ?  .    622  HOH B    O     1
+ATOM   1927 H   H1   . HOH  B ?   622 .     1.8027     1.8943     8.3828  0.0  0.0  ?  ?  ?  ?  ?  .    622  HOH B   H1     1
+ATOM   1928 H   H2   . HOH  B ?   622 .     0.6748     1.0921     8.9962  0.0  0.0  ?  ?  ?  ?  ?  .    622  HOH B   H2     1
+ATOM   1929 O   O    . HOH  B ?   623 .   -18.6893    -6.7927    33.2373  0.0  0.0  ?  ?  ?  ?  ?  .    623  HOH B    O     1
+ATOM   1930 H   H1   . HOH  B ?   623 .   -18.9490    -7.4525    32.5943  0.0  0.0  ?  ?  ?  ?  ?  .    623  HOH B   H1     1
+ATOM   1931 H   H2   . HOH  B ?   623 .   -19.2135    -6.0229    33.0164  0.0  0.0  ?  ?  ?  ?  ?  .    623  HOH B   H2     1
+ATOM   1932 O   O    . HOH  B ?   624 .     7.7743    14.5851     7.4284  0.0  0.0  ?  ?  ?  ?  ?  .    624  HOH B    O     1
+ATOM   1933 H   H1   . HOH  B ?   624 .     7.0334    14.6470     6.8255  0.0  0.0  ?  ?  ?  ?  ?  .    624  HOH B   H1     1
+ATOM   1934 H   H2   . HOH  B ?   624 .     8.5463    14.6783     6.8704  0.0  0.0  ?  ?  ?  ?  ?  .    624  HOH B   H2     1
+ATOM   1935 O   O    . HOH  B ?   625 .   -16.3172    -0.8974    29.9437  0.0  0.0  ?  ?  ?  ?  ?  .    625  HOH B    O     1
+ATOM   1936 H   H1   . HOH  B ?   625 .   -16.7427    -0.5102    29.1787  0.0  0.0  ?  ?  ?  ?  ?  .    625  HOH B   H1     1
+ATOM   1937 H   H2   . HOH  B ?   625 .   -15.7147    -0.2203    30.2515  0.0  0.0  ?  ?  ?  ?  ?  .    625  HOH B   H2     1
+ATOM   1938 O   O    . HOH  B ?   626 .     0.8105    -6.0489    31.2698  0.0  0.0  ?  ?  ?  ?  ?  .    626  HOH B    O     1
+ATOM   1939 H   H1   . HOH  B ?   626 .    -0.0818    -5.9912    31.6115  0.0  0.0  ?  ?  ?  ?  ?  .    626  HOH B   H1     1
+ATOM   1940 H   H2   . HOH  B ?   626 .     0.8643    -6.9241    30.8858  0.0  0.0  ?  ?  ?  ?  ?  .    626  HOH B   H2     1
+ATOM   1941 O   O    . HOH  B ?   627 .     6.0800    -5.7546    32.0876  0.0  0.0  ?  ?  ?  ?  ?  .    627  HOH B    O     1
+ATOM   1942 H   H1   . HOH  B ?   627 .     5.4601    -6.4839    32.0785  0.0  0.0  ?  ?  ?  ?  ?  .    627  HOH B   H1     1
+ATOM   1943 H   H2   . HOH  B ?   627 .     6.6558    -5.9198    31.3410  0.0  0.0  ?  ?  ?  ?  ?  .    627  HOH B   H2     1
+ATOM   1944 O   O    . HOH  B ?   628 .     7.3360    16.7734     9.0507  0.0  0.0  ?  ?  ?  ?  ?  .    628  HOH B    O     1
+ATOM   1945 H   H1   . HOH  B ?   628 .     7.4855    15.9387     8.6067  0.0  0.0  ?  ?  ?  ?  ?  .    628  HOH B   H1     1
+ATOM   1946 H   H2   . HOH  B ?   628 .     8.1797    17.2234     9.0062  0.0  0.0  ?  ?  ?  ?  ?  .    628  HOH B   H2     1
+ATOM   1947 O   O    . HOH  B ?   629 .   -17.5181    -4.4363    31.1952  0.0  0.0  ?  ?  ?  ?  ?  .    629  HOH B    O     1
+ATOM   1948 H   H1   . HOH  B ?   629 .   -17.1488    -3.7915    30.5918  0.0  0.0  ?  ?  ?  ?  ?  .    629  HOH B   H1     1
+ATOM   1949 H   H2   . HOH  B ?   629 .   -17.5149    -5.2564    30.7014  0.0  0.0  ?  ?  ?  ?  ?  .    629  HOH B   H2     1
+ATOM   1950 O   O    . HOH  B ?   630 .     3.1399    12.5542     7.4093  0.0  0.0  ?  ?  ?  ?  ?  .    630  HOH B    O     1
+ATOM   1951 H   H1   . HOH  B ?   630 .     2.4409    12.2127     7.9671  0.0  0.0  ?  ?  ?  ?  ?  .    630  HOH B   H1     1
+ATOM   1952 H   H2   . HOH  B ?   630 .     3.5229    11.7773     7.0019  0.0  0.0  ?  ?  ?  ?  ?  .    630  HOH B   H2     1
+ATOM   1953 O   O    . HOH  B ?   631 .     6.5191    -2.4116    27.5426  0.0  0.0  ?  ?  ?  ?  ?  .    631  HOH B    O     1
+ATOM   1954 H   H1   . HOH  B ?   631 .     6.9353    -2.0349    28.3179  0.0  0.0  ?  ?  ?  ?  ?  .    631  HOH B   H1     1
+ATOM   1955 H   H2   . HOH  B ?   631 .     6.8072    -3.3244    27.5352  0.0  0.0  ?  ?  ?  ?  ?  .    631  HOH B   H2     1
+ATOM   1956 O   O    . HOH  B ?   632 .   -17.4996     6.3482    32.3885  0.0  0.0  ?  ?  ?  ?  ?  .    632  HOH B    O     1
+ATOM   1957 H   H1   . HOH  B ?   632 .   -18.0361     5.7281    31.8947  0.0  0.0  ?  ?  ?  ?  ?  .    632  HOH B   H1     1
+ATOM   1958 H   H2   . HOH  B ?   632 .   -16.6137     5.9883    32.3432  0.0  0.0  ?  ?  ?  ?  ?  .    632  HOH B   H2     1
+ATOM   1959 O   O    . HOH  B ?   633 .   -14.9781     5.4903    35.7057  0.0  0.0  ?  ?  ?  ?  ?  .    633  HOH B    O     1
+ATOM   1960 H   H1   . HOH  B ?   633 .   -14.9175     4.6037    35.3501  0.0  0.0  ?  ?  ?  ?  ?  .    633  HOH B   H1     1
+ATOM   1961 H   H2   . HOH  B ?   633 .   -14.3400     5.9952    35.2015  0.0  0.0  ?  ?  ?  ?  ?  .    633  HOH B   H2     1
+ATOM   1962 O   O    . HOH  B ?   634 .    -0.7783     6.9363    10.9363  0.0  0.0  ?  ?  ?  ?  ?  .    634  HOH B    O     1
+ATOM   1963 H   H1   . HOH  B ?   634 .    -0.1314     7.0889    10.2474  0.0  0.0  ?  ?  ?  ?  ?  .    634  HOH B   H1     1
+ATOM   1964 H   H2   . HOH  B ?   634 .    -1.3684     7.6880    10.8822  0.0  0.0  ?  ?  ?  ?  ?  .    634  HOH B   H2     1
+ATOM   1965 O   O    . HOH  B ?   635 .     7.6524    -1.1682    13.3469  0.0  0.0  ?  ?  ?  ?  ?  .    635  HOH B    O     1
+ATOM   1966 H   H1   . HOH  B ?   635 .     7.3991    -0.2452    13.3436  0.0  0.0  ?  ?  ?  ?  ?  .    635  HOH B   H1     1
+ATOM   1967 H   H2   . HOH  B ?   635 .     7.9971    -1.3256    12.4679  0.0  0.0  ?  ?  ?  ?  ?  .    635  HOH B   H2     1
+ATOM   1968 O   O    . HOH  B ?   636 .     1.7036    -3.6959    30.1388  0.0  0.0  ?  ?  ?  ?  ?  .    636  HOH B    O     1
+ATOM   1969 H   H1   . HOH  B ?   636 .     2.2357    -4.0444    29.4236  0.0  0.0  ?  ?  ?  ?  ?  .    636  HOH B   H1     1
+ATOM   1970 H   H2   . HOH  B ?   636 .     1.3823    -4.4714    30.5989  0.0  0.0  ?  ?  ?  ?  ?  .    636  HOH B   H2     1
+ATOM   1971 O   O    . HOH  B ?   637 .     2.1051    15.5388    22.7316  0.0  0.0  ?  ?  ?  ?  ?  .    637  HOH B    O     1
+ATOM   1972 H   H1   . HOH  B ?   637 .     1.1577    15.6195    22.8423  0.0  0.0  ?  ?  ?  ?  ?  .    637  HOH B   H1     1
+ATOM   1973 H   H2   . HOH  B ?   637 .     2.2334    14.6487    22.4036  0.0  0.0  ?  ?  ?  ?  ?  .    637  HOH B   H2     1
+ATOM   1974 O   O    . HOH  B ?   638 .     5.6736     4.2189    29.9063  0.0  0.0  ?  ?  ?  ?  ?  .    638  HOH B    O     1
+ATOM   1975 H   H1   . HOH  B ?   638 .     6.6213     4.3441    29.9560  0.0  0.0  ?  ?  ?  ?  ?  .    638  HOH B   H1     1
+ATOM   1976 H   H2   . HOH  B ?   638 .     5.4417     3.8084    30.7393  0.0  0.0  ?  ?  ?  ?  ?  .    638  HOH B   H2     1
+ATOM   1977 O   O    . HOH  B ?   639 .   -18.1907    -6.6845    11.5784  0.0  0.0  ?  ?  ?  ?  ?  .    639  HOH B    O     1
+ATOM   1978 H   H1   . HOH  B ?   639 .   -18.5325    -6.9312    10.7190  0.0  0.0  ?  ?  ?  ?  ?  .    639  HOH B   H1     1
+ATOM   1979 H   H2   . HOH  B ?   639 .   -18.6253    -7.2797    12.1893  0.0  0.0  ?  ?  ?  ?  ?  .    639  HOH B   H2     1
+ATOM   1980 O   O    . HOH  B ?   640 .     5.5709    18.2073     7.4868  0.0  0.0  ?  ?  ?  ?  ?  .    640  HOH B    O     1
+ATOM   1981 H   H1   . HOH  B ?   640 .     6.2460    17.6974     7.9345  0.0  0.0  ?  ?  ?  ?  ?  .    640  HOH B   H1     1
+ATOM   1982 H   H2   . HOH  B ?   640 .     4.9206    18.3918     8.1645  0.0  0.0  ?  ?  ?  ?  ?  .    640  HOH B   H2     1
+ATOM   1983 O   O    . HOH  B ?   641 .     3.6987    11.6712    23.9349  0.0  0.0  ?  ?  ?  ?  ?  .    641  HOH B    O     1
+ATOM   1984 H   H1   . HOH  B ?   641 .     3.6231    10.8670    24.4484  0.0  0.0  ?  ?  ?  ?  ?  .    641  HOH B   H1     1
+ATOM   1985 H   H2   . HOH  B ?   641 .     4.6323    11.7419    23.7356  0.0  0.0  ?  ?  ?  ?  ?  .    641  HOH B   H2     1
+ATOM   1986 O   O    . HOH  B ?   642 .     7.1060    16.5814    35.8626  0.0  0.0  ?  ?  ?  ?  ?  .    642  HOH B    O     1
+ATOM   1987 H   H1   . HOH  B ?   642 .     6.7684    16.9190    36.6923  0.0  0.0  ?  ?  ?  ?  ?  .    642  HOH B   H1     1
+ATOM   1988 H   H2   . HOH  B ?   642 .     7.4435    17.3537    35.4089  0.0  0.0  ?  ?  ?  ?  ?  .    642  HOH B   H2     1
+ATOM   1989 O   O    . HOH  B ?   643 .   -13.7312     9.9362    32.8546  0.0  0.0  ?  ?  ?  ?  ?  .    643  HOH B    O     1
+ATOM   1990 H   H1   . HOH  B ?   643 .   -13.3344    10.7470    32.5363  0.0  0.0  ?  ?  ?  ?  ?  .    643  HOH B   H1     1
+ATOM   1991 H   H2   . HOH  B ?   643 .   -13.1716     9.2422    32.5060  0.0  0.0  ?  ?  ?  ?  ?  .    643  HOH B   H2     1
+ATOM   1992 O   O    . HOH  B ?   644 .     3.4435     6.5004     8.5011  0.0  0.0  ?  ?  ?  ?  ?  .    644  HOH B    O     1
+ATOM   1993 H   H1   . HOH  B ?   644 .     4.0211     7.2418     8.3195  0.0  0.0  ?  ?  ?  ?  ?  .    644  HOH B   H1     1
+ATOM   1994 H   H2   . HOH  B ?   644 .     3.9686     5.9153     9.0472  0.0  0.0  ?  ?  ?  ?  ?  .    644  HOH B   H2     1
+ATOM   1995 O   O    . HOH  B ?   645 .     4.0552     4.6241    26.2314  0.0  0.0  ?  ?  ?  ?  ?  .    645  HOH B    O     1
+ATOM   1996 H   H1   . HOH  B ?   645 .     3.8054     4.9677    27.0892  0.0  0.0  ?  ?  ?  ?  ?  .    645  HOH B   H1     1
+ATOM   1997 H   H2   . HOH  B ?   645 .     4.6811     5.2629    25.8900  0.0  0.0  ?  ?  ?  ?  ?  .    645  HOH B   H2     1
+ATOM   1998 O   O    . HOH  B ?   646 .     6.5417    -7.7762     8.4579  0.0  0.0  ?  ?  ?  ?  ?  .    646  HOH B    O     1
+ATOM   1999 H   H1   . HOH  B ?   646 .     5.8524    -8.2442     8.9292  0.0  0.0  ?  ?  ?  ?  ?  .    646  HOH B   H1     1
+ATOM   2000 H   H2   . HOH  B ?   646 .     6.5175    -8.1409     7.5732  0.0  0.0  ?  ?  ?  ?  ?  .    646  HOH B   H2     1
+ATOM   2001 O   O    . HOH  B ?   647 .    -1.9451    -5.8314    29.3143  0.0  0.0  ?  ?  ?  ?  ?  .    647  HOH B    O     1
+ATOM   2002 H   H1   . HOH  B ?   647 .    -2.1288    -6.6675    28.8860  0.0  0.0  ?  ?  ?  ?  ?  .    647  HOH B   H1     1
+ATOM   2003 H   H2   . HOH  B ?   647 .    -1.0448    -5.6255    29.0627  0.0  0.0  ?  ?  ?  ?  ?  .    647  HOH B   H2     1
+ATOM   2004 O   O    . HOH  B ?   648 .    -2.2157    -7.8556    34.2379  0.0  0.0  ?  ?  ?  ?  ?  .    648  HOH B    O     1
+ATOM   2005 H   H1   . HOH  B ?   648 .    -1.2875    -8.0245    34.3998  0.0  0.0  ?  ?  ?  ?  ?  .    648  HOH B   H1     1
+ATOM   2006 H   H2   . HOH  B ?   648 .    -2.5207    -7.4128    35.0297  0.0  0.0  ?  ?  ?  ?  ?  .    648  HOH B   H2     1
+ATOM   2007 O   O    . HOH  B ?   649 .     8.8914     0.7285    33.2653  0.0  0.0  ?  ?  ?  ?  ?  .    649  HOH B    O     1
+ATOM   2008 H   H1   . HOH  B ?   649 .     8.7596     1.0032    34.1727  0.0  0.0  ?  ?  ?  ?  ?  .    649  HOH B   H1     1
+ATOM   2009 H   H2   . HOH  B ?   649 .     9.8259     0.8623    33.1074  0.0  0.0  ?  ?  ?  ?  ?  .    649  HOH B   H2     1
+ATOM   2010 O   O    . HOH  B ?   650 .     0.5185    -5.7461    27.8696  0.0  0.0  ?  ?  ?  ?  ?  .    650  HOH B    O     1
+ATOM   2011 H   H1   . HOH  B ?   650 .     0.7334    -6.6210    27.5461  0.0  0.0  ?  ?  ?  ?  ?  .    650  HOH B   H1     1
+ATOM   2012 H   H2   . HOH  B ?   650 .     1.3611    -5.2945    27.9180  0.0  0.0  ?  ?  ?  ?  ?  .    650  HOH B   H2     1
+ATOM   2013 O   O    . HOH  B ?   651 .     8.5639    -8.8542    22.9144  0.0  0.0  ?  ?  ?  ?  ?  .    651  HOH B    O     1
+ATOM   2014 H   H1   . HOH  B ?   651 .     8.4400    -9.5390    23.5717  0.0  0.0  ?  ?  ?  ?  ?  .    651  HOH B   H1     1
+ATOM   2015 H   H2   . HOH  B ?   651 .     7.7858    -8.3023    22.9933  0.0  0.0  ?  ?  ?  ?  ?  .    651  HOH B   H2     1
+ATOM   2016 O   O    . HOH  B ?   652 .     4.8582     1.2529    34.4185  0.0  0.0  ?  ?  ?  ?  ?  .    652  HOH B    O     1
+ATOM   2017 H   H1   . HOH  B ?   652 .     4.2007     1.4400    35.0885  0.0  0.0  ?  ?  ?  ?  ?  .    652  HOH B   H1     1
+ATOM   2018 H   H2   . HOH  B ?   652 .     5.5257     0.7399    34.8740  0.0  0.0  ?  ?  ?  ?  ?  .    652  HOH B   H2     1
+ATOM   2019 O   O    . HOH  B ?   653 .    -2.9238    -3.4279    30.3350  0.0  0.0  ?  ?  ?  ?  ?  .    653  HOH B    O     1
+ATOM   2020 H   H1   . HOH  B ?   653 .    -2.6127    -4.3148    30.1538  0.0  0.0  ?  ?  ?  ?  ?  .    653  HOH B   H1     1
+ATOM   2021 H   H2   . HOH  B ?   653 .    -3.5966    -3.5420    31.0063  0.0  0.0  ?  ?  ?  ?  ?  .    653  HOH B   H2     1
+ATOM   2022 O   O    . HOH  B ?   654 .     1.7116     3.6374    32.4869  0.0  0.0  ?  ?  ?  ?  ?  .    654  HOH B    O     1
+ATOM   2023 H   H1   . HOH  B ?   654 .     2.4338     3.9807    33.0130  0.0  0.0  ?  ?  ?  ?  ?  .    654  HOH B   H1     1
+ATOM   2024 H   H2   . HOH  B ?   654 .     1.9033     2.7040    32.3962  0.0  0.0  ?  ?  ?  ?  ?  .    654  HOH B   H2     1
+ATOM   2025 O   O    . HOH  B ?   655 .     8.5089    -8.6385    35.7189  0.0  0.0  ?  ?  ?  ?  ?  .    655  HOH B    O     1
+ATOM   2026 H   H1   . HOH  B ?   655 .     8.1968    -8.4061    36.5934  0.0  0.0  ?  ?  ?  ?  ?  .    655  HOH B   H1     1
+ATOM   2027 H   H2   . HOH  B ?   655 .     8.2652    -7.8923    35.1710  0.0  0.0  ?  ?  ?  ?  ?  .    655  HOH B   H2     1
+ATOM   2028 O   O    . HOH  B ?   656 .     3.5804    -6.6524    12.1627  0.0  0.0  ?  ?  ?  ?  ?  .    656  HOH B    O     1
+ATOM   2029 H   H1   . HOH  B ?   656 .     3.0800    -7.0311    11.4398  0.0  0.0  ?  ?  ?  ?  ?  .    656  HOH B   H1     1
+ATOM   2030 H   H2   . HOH  B ?   656 .     3.9666    -7.4064    12.6081  0.0  0.0  ?  ?  ?  ?  ?  .    656  HOH B   H2     1
+ATOM   2031 O   O    . HOH  B ?   657 .     8.0753    -6.1779    30.1330  0.0  0.0  ?  ?  ?  ?  ?  .    657  HOH B    O     1
+ATOM   2032 H   H1   . HOH  B ?   657 .     8.5134    -5.3676    30.3932  0.0  0.0  ?  ?  ?  ?  ?  .    657  HOH B   H1     1
+ATOM   2033 H   H2   . HOH  B ?   657 .     8.7458    -6.8544    30.2278  0.0  0.0  ?  ?  ?  ?  ?  .    657  HOH B   H2     1
+ATOM   2034 O   O    . HOH  B ?   658 .   -18.1867    -6.5415    35.9063  0.0  0.0  ?  ?  ?  ?  ?  .    658  HOH B    O     1
+ATOM   2035 H   H1   . HOH  B ?   658 .   -18.1858    -5.5876    35.9861  0.0  0.0  ?  ?  ?  ?  ?  .    658  HOH B   H1     1
+ATOM   2036 H   H2   . HOH  B ?   658 .   -18.4311    -6.7058    34.9955  0.0  0.0  ?  ?  ?  ?  ?  .    658  HOH B   H2     1
+ATOM   2037 O   O    . HOH  B ?   659 .    -9.8558     0.2206    23.4412  0.0  0.0  ?  ?  ?  ?  ?  .    659  HOH B    O     1
+ATOM   2038 H   H1   . HOH  B ?   659 .    -9.5250    -0.3929    24.0972  0.0  0.0  ?  ?  ?  ?  ?  .    659  HOH B   H1     1
+ATOM   2039 H   H2   . HOH  B ?   659 .    -9.9433    -0.3035    22.6450  0.0  0.0  ?  ?  ?  ?  ?  .    659  HOH B   H2     1
+ATOM   2040 O   O    . HOH  B ?   660 .   -18.9695     4.3517    31.1744  0.0  0.0  ?  ?  ?  ?  ?  .    660  HOH B    O     1
+ATOM   2041 H   H1   . HOH  B ?   660 .   -19.0702     3.7135    31.8807  0.0  0.0  ?  ?  ?  ?  ?  .    660  HOH B   H1     1
+ATOM   2042 H   H2   . HOH  B ?   660 .   -18.7909     3.8229    30.3968  0.0  0.0  ?  ?  ?  ?  ?  .    660  HOH B   H2     1
+ATOM   2043 O   O    . HOH  B ?   661 .    -0.7223     5.1935    35.5294  0.0  0.0  ?  ?  ?  ?  ?  .    661  HOH B    O     1
+ATOM   2044 H   H1   . HOH  B ?   661 .    -0.7556     4.2411    35.4395  0.0  0.0  ?  ?  ?  ?  ?  .    661  HOH B   H1     1
+ATOM   2045 H   H2   . HOH  B ?   661 .    -0.6335     5.3428    36.4707  0.0  0.0  ?  ?  ?  ?  ?  .    661  HOH B   H2     1
+ATOM   2046 O   O    . HOH  B ?   662 .    -0.0444    -1.7993    28.9587  0.0  0.0  ?  ?  ?  ?  ?  .    662  HOH B    O     1
+ATOM   2047 H   H1   . HOH  B ?   662 .     0.3981    -2.5708    29.3126  0.0  0.0  ?  ?  ?  ?  ?  .    662  HOH B   H1     1
+ATOM   2048 H   H2   . HOH  B ?   662 .    -0.7662    -2.1536    28.4394  0.0  0.0  ?  ?  ?  ?  ?  .    662  HOH B   H2     1
+ATOM   2049 O   O    . HOH  B ?   663 .     1.3363     2.1647    20.4746  0.0  0.0  ?  ?  ?  ?  ?  .    663  HOH B    O     1
+ATOM   2050 H   H1   . HOH  B ?   663 .     1.3653     1.4873    19.7990  0.0  0.0  ?  ?  ?  ?  ?  .    663  HOH B   H1     1
+ATOM   2051 H   H2   . HOH  B ?   663 .     2.0933     2.7206    20.2898  0.0  0.0  ?  ?  ?  ?  ?  .    663  HOH B   H2     1
+ATOM   2052 O   O    . HOH  B ?   664 .     0.8954     7.3182    34.7717  0.0  0.0  ?  ?  ?  ?  ?  .    664  HOH B    O     1
+ATOM   2053 H   H1   . HOH  B ?   664 .     0.5383     8.0108    35.3277  0.0  0.0  ?  ?  ?  ?  ?  .    664  HOH B   H1     1
+ATOM   2054 H   H2   . HOH  B ?   664 .     0.4205     6.5300    35.0354  0.0  0.0  ?  ?  ?  ?  ?  .    664  HOH B   H2     1
+ATOM   2055 O   O    . HOH  B ?   665 .    -0.2964     9.0177    36.6706  0.0  0.0  ?  ?  ?  ?  ?  .    665  HOH B    O     1
+ATOM   2056 H   H1   . HOH  B ?   665 .    -0.0059     8.5497    37.4534  0.0  0.0  ?  ?  ?  ?  ?  .    665  HOH B   H1     1
+ATOM   2057 H   H2   . HOH  B ?   665 .     0.3048     9.7589    36.5971  0.0  0.0  ?  ?  ?  ?  ?  .    665  HOH B   H2     1
+ATOM   2058 O   O    . HOH  B ?   666 .     2.9828    -4.5387    27.8033  0.0  0.0  ?  ?  ?  ?  ?  .    666  HOH B    O     1
+ATOM   2059 H   H1   . HOH  B ?   666 .     3.1977    -3.6494    27.5221  0.0  0.0  ?  ?  ?  ?  ?  .    666  HOH B   H1     1
+ATOM   2060 H   H2   . HOH  B ?   666 .     3.6155    -5.0940    27.3478  0.0  0.0  ?  ?  ?  ?  ?  .    666  HOH B   H2     1
+ATOM   2061 O   O    . HOH  B ?   667 .   -19.9028    -4.3408    32.5977  0.0  0.0  ?  ?  ?  ?  ?  .    667  HOH B    O     1
+ATOM   2062 H   H1   . HOH  B ?   667 .   -19.1294    -4.3507    32.0337  0.0  0.0  ?  ?  ?  ?  ?  .    667  HOH B   H1     1
+ATOM   2063 H   H2   . HOH  B ?   667 .   -20.1878    -3.4271    32.5983  0.0  0.0  ?  ?  ?  ?  ?  .    667  HOH B   H2     1
+ATOM   2064 O   O    . HOH  B ?   668 .     0.5974    -7.1526    17.5857  0.0  0.0  ?  ?  ?  ?  ?  .    668  HOH B    O     1
+ATOM   2065 H   H1   . HOH  B ?   668 .     1.3943    -6.6582    17.7778  0.0  0.0  ?  ?  ?  ?  ?  .    668  HOH B   H1     1
+ATOM   2066 H   H2   . HOH  B ?   668 .     0.5456    -7.1624    16.6299  0.0  0.0  ?  ?  ?  ?  ?  .    668  HOH B   H2     1
+ATOM   2067 O   O    . HOH  B ?   669 .   -14.9779     0.2920    14.7659  0.0  0.0  ?  ?  ?  ?  ?  .    669  HOH B    O     1
+ATOM   2068 H   H1   . HOH  B ?   669 .   -15.2425    -0.0514    15.6193  0.0  0.0  ?  ?  ?  ?  ?  .    669  HOH B   H1     1
+ATOM   2069 H   H2   . HOH  B ?   669 .   -14.8906     1.2353    14.9034  0.0  0.0  ?  ?  ?  ?  ?  .    669  HOH B   H2     1
+ATOM   2070 O   O    . HOH  B ?   670 .   -14.2376    -5.7014    19.3340  0.0  0.0  ?  ?  ?  ?  ?  .    670  HOH B    O     1
+ATOM   2071 H   H1   . HOH  B ?   670 .   -13.9342    -5.9103    18.4506  0.0  0.0  ?  ?  ?  ?  ?  .    670  HOH B   H1     1
+ATOM   2072 H   H2   . HOH  B ?   670 .   -14.4538    -4.7695    19.2994  0.0  0.0  ?  ?  ?  ?  ?  .    670  HOH B   H2     1
+ATOM   2073 O   O    . HOH  B ?   671 .     5.5318     3.2493    32.5801  0.0  0.0  ?  ?  ?  ?  ?  .    671  HOH B    O     1
+ATOM   2074 H   H1   . HOH  B ?   671 .     5.3772     2.4979    33.1526  0.0  0.0  ?  ?  ?  ?  ?  .    671  HOH B   H1     1
+ATOM   2075 H   H2   . HOH  B ?   671 .     4.9978     3.9501    32.9544  0.0  0.0  ?  ?  ?  ?  ?  .    671  HOH B   H2     1
+ATOM   2076 O   O    . HOH  B ?   672 .     6.7917    13.7212    29.2684  0.0  0.0  ?  ?  ?  ?  ?  .    672  HOH B    O     1
+ATOM   2077 H   H1   . HOH  B ?   672 .     7.7395    13.8526    29.2934  0.0  0.0  ?  ?  ?  ?  ?  .    672  HOH B   H1     1
+ATOM   2078 H   H2   . HOH  B ?   672 .     6.4779    14.3585    28.6269  0.0  0.0  ?  ?  ?  ?  ?  .    672  HOH B   H2     1
+ATOM   2079 O   O    . HOH  B ?   673 .   -20.1358    -0.8937    21.2989  0.0  0.0  ?  ?  ?  ?  ?  .    673  HOH B    O     1
+ATOM   2080 H   H1   . HOH  B ?   673 .   -20.6694    -0.4009    21.9224  0.0  0.0  ?  ?  ?  ?  ?  .    673  HOH B   H1     1
+ATOM   2081 H   H2   . HOH  B ?   673 .   -20.7713    -1.3333    20.7340  0.0  0.0  ?  ?  ?  ?  ?  .    673  HOH B   H2     1
+ATOM   2082 O   O    . HOH  B ?   674 .     0.6196    12.4248    34.5543  0.0  0.0  ?  ?  ?  ?  ?  .    674  HOH B    O     1
+ATOM   2083 H   H1   . HOH  B ?   674 .     1.3545    12.9587    34.2526  0.0  0.0  ?  ?  ?  ?  ?  .    674  HOH B   H1     1
+ATOM   2084 H   H2   . HOH  B ?   674 .     0.0539    13.0383    35.0233  0.0  0.0  ?  ?  ?  ?  ?  .    674  HOH B   H2     1
+ATOM   2085 O   O    . HOH  B ?   675 .   -16.6389     4.7140    24.8329  0.0  0.0  ?  ?  ?  ?  ?  .    675  HOH B    O     1
+ATOM   2086 H   H1   . HOH  B ?   675 .   -16.4379     5.5887    25.1658  0.0  0.0  ?  ?  ?  ?  ?  .    675  HOH B   H1     1
+ATOM   2087 H   H2   . HOH  B ?   675 .   -17.4613     4.8221    24.3553  0.0  0.0  ?  ?  ?  ?  ?  .    675  HOH B   H2     1
+ATOM   2088 O   O    . HOH  B ?   676 .     4.1992    -8.0635    27.1786  0.0  0.0  ?  ?  ?  ?  ?  .    676  HOH B    O     1
+ATOM   2089 H   H1   . HOH  B ?   676 .     4.4044    -7.2851    26.6607  0.0  0.0  ?  ?  ?  ?  ?  .    676  HOH B   H1     1
+ATOM   2090 H   H2   . HOH  B ?   676 .     4.8056    -8.0264    27.9183  0.0  0.0  ?  ?  ?  ?  ?  .    676  HOH B   H2     1
+ATOM   2091 O   O    . HOH  B ?   677 .   -20.5296    -1.6817    33.0215  0.0  0.0  ?  ?  ?  ?  ?  .    677  HOH B    O     1
+ATOM   2092 H   H1   . HOH  B ?   677 .   -19.7139    -1.3440    32.6516  0.0  0.0  ?  ?  ?  ?  ?  .    677  HOH B   H1     1
+ATOM   2093 H   H2   . HOH  B ?   677 .   -20.3909    -1.6598    33.9684  0.0  0.0  ?  ?  ?  ?  ?  .    677  HOH B   H2     1
+ATOM   2094 O   O    . HOH  B ?   678 .    -6.3800    -4.9105    23.2225  0.0  0.0  ?  ?  ?  ?  ?  .    678  HOH B    O     1
+ATOM   2095 H   H1   . HOH  B ?   678 .    -5.9595    -4.6498    22.4031  0.0  0.0  ?  ?  ?  ?  ?  .    678  HOH B   H1     1
+ATOM   2096 H   H2   . HOH  B ?   678 .    -6.4948    -4.0915    23.7045  0.0  0.0  ?  ?  ?  ?  ?  .    678  HOH B   H2     1
+ATOM   2097 O   O    . HOH  B ?   679 .     9.1139     1.6150    35.8966  0.0  0.0  ?  ?  ?  ?  ?  .    679  HOH B    O     1
+ATOM   2098 H   H1   . HOH  B ?   679 .    10.0362     1.8530    35.9916  0.0  0.0  ?  ?  ?  ?  ?  .    679  HOH B   H1     1
+ATOM   2099 H   H2   . HOH  B ?   679 .     8.8992     1.1577    36.7097  0.0  0.0  ?  ?  ?  ?  ?  .    679  HOH B   H2     1
+ATOM   2100 O   O    . HOH  B ?   680 .   -16.3965     3.0475    27.0014  0.0  0.0  ?  ?  ?  ?  ?  .    680  HOH B    O     1
+ATOM   2101 H   H1   . HOH  B ?   680 .   -17.1797     3.4230    27.4037  0.0  0.0  ?  ?  ?  ?  ?  .    680  HOH B   H1     1
+ATOM   2102 H   H2   . HOH  B ?   680 .   -16.3575     3.4477    26.1327  0.0  0.0  ?  ?  ?  ?  ?  .    680  HOH B   H2     1
+ATOM   2103 O   O    . HOH  B ?   681 .    -1.0852    -4.4052    26.1400  0.0  0.0  ?  ?  ?  ?  ?  .    681  HOH B    O     1
+ATOM   2104 H   H1   . HOH  B ?   681 .    -1.6232    -3.8301    26.6842  0.0  0.0  ?  ?  ?  ?  ?  .    681  HOH B   H1     1
+ATOM   2105 H   H2   . HOH  B ?   681 .    -0.4928    -4.8345    26.7572  0.0  0.0  ?  ?  ?  ?  ?  .    681  HOH B   H2     1
+ATOM   2106 O   O    . HOH  B ?   682 .    -3.7786    -9.5085    21.8267  0.0  0.0  ?  ?  ?  ?  ?  .    682  HOH B    O     1
+ATOM   2107 H   H1   . HOH  B ?   682 .    -3.4746    -9.8857    22.6523  0.0  0.0  ?  ?  ?  ?  ?  .    682  HOH B   H1     1
+ATOM   2108 H   H2   . HOH  B ?   682 .    -4.1528    -8.6625    22.0728  0.0  0.0  ?  ?  ?  ?  ?  .    682  HOH B   H2     1
+ATOM   2109 O   O    . HOH  B ?   683 .   -14.7016     3.1068    34.3620  0.0  0.0  ?  ?  ?  ?  ?  .    683  HOH B    O     1
+ATOM   2110 H   H1   . HOH  B ?   683 .   -15.3600     2.5069    34.0115  0.0  0.0  ?  ?  ?  ?  ?  .    683  HOH B   H1     1
+ATOM   2111 H   H2   . HOH  B ?   683 .   -13.9250     2.5622    34.4907  0.0  0.0  ?  ?  ?  ?  ?  .    683  HOH B   H2     1
+ATOM   2112 O   O    . HOH  B ?   684 .   -14.5259    -8.0327    31.4719  0.0  0.0  ?  ?  ?  ?  ?  .    684  HOH B    O     1
+ATOM   2113 H   H1   . HOH  B ?   684 .   -13.6519    -8.3668    31.6738  0.0  0.0  ?  ?  ?  ?  ?  .    684  HOH B   H1     1
+ATOM   2114 H   H2   . HOH  B ?   684 .   -14.9682    -7.9901    32.3197  0.0  0.0  ?  ?  ?  ?  ?  .    684  HOH B   H2     1
+ATOM   2115 O   O    . HOH  B ?   685 .   -18.9258     1.9530    29.5484  0.0  0.0  ?  ?  ?  ?  ?  .    685  HOH B    O     1
+ATOM   2116 H   H1   . HOH  B ?   685 .   -19.5055     1.4341    30.1059  0.0  0.0  ?  ?  ?  ?  ?  .    685  HOH B   H1     1
+ATOM   2117 H   H2   . HOH  B ?   685 .   -18.4217     1.3045    29.0568  0.0  0.0  ?  ?  ?  ?  ?  .    685  HOH B   H2     1
+ATOM   2118 O   O    . HOH  B ?   686 .   -17.2309     0.5163    27.8313  0.0  0.0  ?  ?  ?  ?  ?  .    686  HOH B    O     1
+ATOM   2119 H   H1   . HOH  B ?   686 .   -16.8503     1.3241    27.4864  0.0  0.0  ?  ?  ?  ?  ?  .    686  HOH B   H1     1
+ATOM   2120 H   H2   . HOH  B ?   686 .   -17.0328    -0.1447    27.1679  0.0  0.0  ?  ?  ?  ?  ?  .    686  HOH B   H2     1
+ATOM   2121 O   O    . HOH  B ?   687 .     6.2102    -3.3530    14.3874  0.0  0.0  ?  ?  ?  ?  ?  .    687  HOH B    O     1
+ATOM   2122 H   H1   . HOH  B ?   687 .     6.6975    -2.5717    14.1258  0.0  0.0  ?  ?  ?  ?  ?  .    687  HOH B   H1     1
+ATOM   2123 H   H2   . HOH  B ?   687 .     5.9798    -3.7796    13.5621  0.0  0.0  ?  ?  ?  ?  ?  .    687  HOH B   H2     1
+ATOM   2124 O   O    . HOH  B ?   688 .   -14.4294    -4.4124     7.5282  0.0  0.0  ?  ?  ?  ?  ?  .    688  HOH B    O     1
+ATOM   2125 H   H1   . HOH  B ?   688 .   -14.2789    -3.4684     7.5779  0.0  0.0  ?  ?  ?  ?  ?  .    688  HOH B   H1     1
+ATOM   2126 H   H2   . HOH  B ?   688 .   -13.6694    -4.7997     7.9626  0.0  0.0  ?  ?  ?  ?  ?  .    688  HOH B   H2     1
+ATOM   2127 O   O    . HOH  B ?   689 .   -15.6367    -6.1874    21.6864  0.0  0.0  ?  ?  ?  ?  ?  .    689  HOH B    O     1
+ATOM   2128 H   H1   . HOH  B ?   689 .   -15.1124    -6.0114    20.9051  0.0  0.0  ?  ?  ?  ?  ?  .    689  HOH B   H1     1
+ATOM   2129 H   H2   . HOH  B ?   689 .   -16.3436    -5.5429    21.6512  0.0  0.0  ?  ?  ?  ?  ?  .    689  HOH B   H2     1
+ATOM   2130 O   O    . HOH  B ?   690 .    -4.9990    -2.1447    26.6074  0.0  0.0  ?  ?  ?  ?  ?  .    690  HOH B    O     1
+ATOM   2131 H   H1   . HOH  B ?   690 .    -5.2169    -1.3192    27.0401  0.0  0.0  ?  ?  ?  ?  ?  .    690  HOH B   H1     1
+ATOM   2132 H   H2   . HOH  B ?   690 .    -5.5485    -2.1573    25.8237  0.0  0.0  ?  ?  ?  ?  ?  .    690  HOH B   H2     1
+ATOM   2133 O   O    . HOH  B ?   691 .   -19.0302    17.6164    29.8600  0.0  0.0  ?  ?  ?  ?  ?  .    691  HOH B    O     1
+ATOM   2134 H   H1   . HOH  B ?   691 .   -19.5257    16.8075    29.9889  0.0  0.0  ?  ?  ?  ?  ?  .    691  HOH B   H1     1
+ATOM   2135 H   H2   . HOH  B ?   691 .   -19.5488    18.1177    29.2307  0.0  0.0  ?  ?  ?  ?  ?  .    691  HOH B   H2     1
+ATOM   2136 O   O    . HOH  B ?   692 .     7.2874     1.0646    29.1266  0.0  0.0  ?  ?  ?  ?  ?  .    692  HOH B    O     1
+ATOM   2137 H   H1   . HOH  B ?   692 .     6.3884     0.8106    29.3353  0.0  0.0  ?  ?  ?  ?  ?  .    692  HOH B   H1     1
+ATOM   2138 H   H2   . HOH  B ?   692 .     7.5428     1.6505    29.8392  0.0  0.0  ?  ?  ?  ?  ?  .    692  HOH B   H2     1
+ATOM   2139 O   O    . HOH  B ?   693 .   -18.1828    -6.8181    24.8486  0.0  0.0  ?  ?  ?  ?  ?  .    693  HOH B    O     1
+ATOM   2140 H   H1   . HOH  B ?   693 .   -18.0888    -7.3114    24.0337  0.0  0.0  ?  ?  ?  ?  ?  .    693  HOH B   H1     1
+ATOM   2141 H   H2   . HOH  B ?   693 .   -18.7466    -6.0796    24.6184  0.0  0.0  ?  ?  ?  ?  ?  .    693  HOH B   H2     1
+ATOM   2142 O   O    . HOH  B ?   694 .   -15.9708    -7.9774    12.7933  0.0  0.0  ?  ?  ?  ?  ?  .    694  HOH B    O     1
+ATOM   2143 H   H1   . HOH  B ?   694 .   -15.0929    -7.5964    12.8120  0.0  0.0  ?  ?  ?  ?  ?  .    694  HOH B   H1     1
+ATOM   2144 H   H2   . HOH  B ?   694 .   -16.4973    -7.3432    12.3066  0.0  0.0  ?  ?  ?  ?  ?  .    694  HOH B   H2     1
+ATOM   2145 O   O    . HOH  B ?   695 .     2.4174    -0.5685    28.9485  0.0  0.0  ?  ?  ?  ?  ?  .    695  HOH B    O     1
+ATOM   2146 H   H1   . HOH  B ?   695 .     1.5012    -0.7910    28.7830  0.0  0.0  ?  ?  ?  ?  ?  .    695  HOH B   H1     1
+ATOM   2147 H   H2   . HOH  B ?   695 .     2.5986    -0.9281    29.8169  0.0  0.0  ?  ?  ?  ?  ?  .    695  HOH B   H2     1
+ATOM   2148 O   O    . HOH  B ?   696 .     8.0715     8.7940    26.8891  0.0  0.0  ?  ?  ?  ?  ?  .    696  HOH B    O     1
+ATOM   2149 H   H1   . HOH  B ?   696 .     7.9053     9.0256    27.8029  0.0  0.0  ?  ?  ?  ?  ?  .    696  HOH B   H1     1
+ATOM   2150 H   H2   . HOH  B ?   696 .     8.0545     9.6298    26.4228  0.0  0.0  ?  ?  ?  ?  ?  .    696  HOH B   H2     1
+ATOM   2151 O   O    . HOH  B ?   697 .    -0.1942    14.6890     7.7187  0.0  0.0  ?  ?  ?  ?  ?  .    697  HOH B    O     1
+ATOM   2152 H   H1   . HOH  B ?   697 .    -0.8443    15.1092     8.2817  0.0  0.0  ?  ?  ?  ?  ?  .    697  HOH B   H1     1
+ATOM   2153 H   H2   . HOH  B ?   697 .     0.1059    15.3869     7.1363  0.0  0.0  ?  ?  ?  ?  ?  .    697  HOH B   H2     1
+ATOM   2154 O   O    . HOH  B ?   698 .     3.6272     3.7128    20.0532  0.0  0.0  ?  ?  ?  ?  ?  .    698  HOH B    O     1
+ATOM   2155 H   H1   . HOH  B ?   698 .     3.9025     4.5677    19.7224  0.0  0.0  ?  ?  ?  ?  ?  .    698  HOH B   H1     1
+ATOM   2156 H   H2   . HOH  B ?   698 .     4.0522     3.6378    20.9076  0.0  0.0  ?  ?  ?  ?  ?  .    698  HOH B   H2     1
+ATOM   2157 O   O    . HOH  B ?   699 .     2.2702     3.2030    11.1219  0.0  0.0  ?  ?  ?  ?  ?  .    699  HOH B    O     1
+ATOM   2158 H   H1   . HOH  B ?   699 .     1.4455     3.4341    11.5494  0.0  0.0  ?  ?  ?  ?  ?  .    699  HOH B   H1     1
+ATOM   2159 H   H2   . HOH  B ?   699 .     2.0302     2.5291    10.4859  0.0  0.0  ?  ?  ?  ?  ?  .    699  HOH B   H2     1
+ATOM   2160 O   O    . HOH  B ?   700 .    -1.2087   -12.3380    24.0190  0.0  0.0  ?  ?  ?  ?  ?  .    700  HOH B    O     1
+ATOM   2161 H   H1   . HOH  B ?   700 .    -1.0885   -12.6292    23.1151  0.0  0.0  ?  ?  ?  ?  ?  .    700  HOH B   H1     1
+ATOM   2162 H   H2   . HOH  B ?   700 .    -2.0164   -11.8246    24.0004  0.0  0.0  ?  ?  ?  ?  ?  .    700  HOH B   H2     1
+ATOM   2163 O   O    . HOH  B ?   701 .     4.3553    14.4860    27.0871  0.0  0.0  ?  ?  ?  ?  ?  .    701  HOH B    O     1
+ATOM   2164 H   H1   . HOH  B ?   701 .     4.9472    14.1042    26.4389  0.0  0.0  ?  ?  ?  ?  ?  .    701  HOH B   H1     1
+ATOM   2165 H   H2   . HOH  B ?   701 .     3.5000    14.4913    26.6575  0.0  0.0  ?  ?  ?  ?  ?  .    701  HOH B   H2     1
+ATOM   2166 O   O    . HOH  B ?   702 .     1.9858    19.7605    11.4506  0.0  0.0  ?  ?  ?  ?  ?  .    702  HOH B    O     1
+ATOM   2167 H   H1   . HOH  B ?   702 .     1.4351    20.5433    11.4359  0.0  0.0  ?  ?  ?  ?  ?  .    702  HOH B   H1     1
+ATOM   2168 H   H2   . HOH  B ?   702 .     2.3576    19.7452    12.3325  0.0  0.0  ?  ?  ?  ?  ?  .    702  HOH B   H2     1
+ATOM   2169 O   O    . HOH  B ?   703 .    -3.9205    -8.1088    13.6851  0.0  0.0  ?  ?  ?  ?  ?  .    703  HOH B    O     1
+ATOM   2170 H   H1   . HOH  B ?   703 .    -3.3433    -8.4364    12.9954  0.0  0.0  ?  ?  ?  ?  ?  .    703  HOH B   H1     1
+ATOM   2171 H   H2   . HOH  B ?   703 .    -3.3305    -7.8790    14.4029  0.0  0.0  ?  ?  ?  ?  ?  .    703  HOH B   H2     1
+ATOM   2172 O   O    . HOH  B ?   704 .    -2.3120    -7.4695    15.7489  0.0  0.0  ?  ?  ?  ?  ?  .    704  HOH B    O     1
+ATOM   2173 H   H1   . HOH  B ?   704 .    -2.3099    -6.5316    15.9399  0.0  0.0  ?  ?  ?  ?  ?  .    704  HOH B   H1     1
+ATOM   2174 H   H2   . HOH  B ?   704 .    -2.6749    -7.8741    16.5369  0.0  0.0  ?  ?  ?  ?  ?  .    704  HOH B   H2     1
+ATOM   2175 O   O    . HOH  B ?   705 .     0.7205    12.4335     9.1170  0.0  0.0  ?  ?  ?  ?  ?  .    705  HOH B    O     1
+ATOM   2176 H   H1   . HOH  B ?   705 .     0.3728    13.1837     8.6349  0.0  0.0  ?  ?  ?  ?  ?  .    705  HOH B   H1     1
+ATOM   2177 H   H2   . HOH  B ?   705 .     0.4576    12.5884    10.0243  0.0  0.0  ?  ?  ?  ?  ?  .    705  HOH B   H2     1
+ATOM   2178 O   O    . HOH  B ?   706 .    -0.3221   -11.8973    26.5704  0.0  0.0  ?  ?  ?  ?  ?  .    706  HOH B    O     1
+ATOM   2179 H   H1   . HOH  B ?   706 .    -0.0180   -12.7445    26.8959  0.0  0.0  ?  ?  ?  ?  ?  .    706  HOH B   H1     1
+ATOM   2180 H   H2   . HOH  B ?   706 .    -0.5554   -12.0610    25.6566  0.0  0.0  ?  ?  ?  ?  ?  .    706  HOH B   H2     1
+ATOM   2181 O   O    . HOH  B ?   707 .     6.8854    10.5375    15.1389  0.0  0.0  ?  ?  ?  ?  ?  .    707  HOH B    O     1
+ATOM   2182 H   H1   . HOH  B ?   707 .     6.2999    11.0831    15.6641  0.0  0.0  ?  ?  ?  ?  ?  .    707  HOH B   H1     1
+ATOM   2183 H   H2   . HOH  B ?   707 .     6.3445     9.7952    14.8696  0.0  0.0  ?  ?  ?  ?  ?  .    707  HOH B   H2     1
+ATOM   2184 O   O    . HOH  B ?   708 .     0.6367    -9.8863    12.0891  0.0  0.0  ?  ?  ?  ?  ?  .    708  HOH B    O     1
+ATOM   2185 H   H1   . HOH  B ?   708 .     0.9287    -9.8837    13.0007  0.0  0.0  ?  ?  ?  ?  ?  .    708  HOH B   H1     1
+ATOM   2186 H   H2   . HOH  B ?   708 .     1.2623    -9.3217    11.6351  0.0  0.0  ?  ?  ?  ?  ?  .    708  HOH B   H2     1
+ATOM   2187 O   O    . HOH  B ?   709 .     1.2664    -1.4870    23.0749  0.0  0.0  ?  ?  ?  ?  ?  .    709  HOH B    O     1
+ATOM   2188 H   H1   . HOH  B ?   709 .     1.3797    -1.8205    22.1849  0.0  0.0  ?  ?  ?  ?  ?  .    709  HOH B   H1     1
+ATOM   2189 H   H2   . HOH  B ?   709 .     2.0985    -1.6744    23.5093  0.0  0.0  ?  ?  ?  ?  ?  .    709  HOH B   H2     1
+ATOM   2190 O   O    . HOH  B ?   710 .     7.9942     6.8486    14.6691  0.0  0.0  ?  ?  ?  ?  ?  .    710  HOH B    O     1
+ATOM   2191 H   H1   . HOH  B ?   710 .     8.2021     6.8540    15.6034  0.0  0.0  ?  ?  ?  ?  ?  .    710  HOH B   H1     1
+ATOM   2192 H   H2   . HOH  B ?   710 .     8.7650     7.2306    14.2495  0.0  0.0  ?  ?  ?  ?  ?  .    710  HOH B   H2     1
+ATOM   2193 O   O    . HOH  B ?   711 .   -19.2912    14.2286    22.3426  0.0  0.0  ?  ?  ?  ?  ?  .    711  HOH B    O     1
+ATOM   2194 H   H1   . HOH  B ?   711 .   -20.1198    14.4027    22.7890  0.0  0.0  ?  ?  ?  ?  ?  .    711  HOH B   H1     1
+ATOM   2195 H   H2   . HOH  B ?   711 .   -19.5366    14.0846    21.4286  0.0  0.0  ?  ?  ?  ?  ?  .    711  HOH B   H2     1
+ATOM   2196 O   O    . HOH  B ?   712 .   -19.3553    16.2949    24.8342  0.0  0.0  ?  ?  ?  ?  ?  .    712  HOH B    O     1
+ATOM   2197 H   H1   . HOH  B ?   712 .   -18.4956    16.2010    25.2446  0.0  0.0  ?  ?  ?  ?  ?  .    712  HOH B   H1     1
+ATOM   2198 H   H2   . HOH  B ?   712 .   -19.1777    16.7353    24.0031  0.0  0.0  ?  ?  ?  ?  ?  .    712  HOH B   H2     1
+ATOM   2199 O   O    . HOH  B ?   713 .   -18.5698     6.5975    27.4342  0.0  0.0  ?  ?  ?  ?  ?  .    713  HOH B    O     1
+ATOM   2200 H   H1   . HOH  B ?   713 .   -19.4789     6.8948    27.4707  0.0  0.0  ?  ?  ?  ?  ?  .    713  HOH B   H1     1
+ATOM   2201 H   H2   . HOH  B ?   713 .   -18.6257     5.6447    27.5068  0.0  0.0  ?  ?  ?  ?  ?  .    713  HOH B   H2     1
+ATOM   2202 O   O    . HOH  B ?   714 .   -19.2465    19.0712    10.6851  0.0  0.0  ?  ?  ?  ?  ?  .    714  HOH B    O     1
+ATOM   2203 H   H1   . HOH  B ?   714 .   -19.1719    18.7216     9.7971  0.0  0.0  ?  ?  ?  ?  ?  .    714  HOH B   H1     1
+ATOM   2204 H   H2   . HOH  B ?   714 .   -18.3420    19.2175    10.9621  0.0  0.0  ?  ?  ?  ?  ?  .    714  HOH B   H2     1
+ATOM   2205 O   O    . HOH  B ?   715 .    -2.6095     9.4285    13.5094  0.0  0.0  ?  ?  ?  ?  ?  .    715  HOH B    O     1
+ATOM   2206 H   H1   . HOH  B ?   715 .    -3.4780     9.2364    13.8630  0.0  0.0  ?  ?  ?  ?  ?  .    715  HOH B   H1     1
+ATOM   2207 H   H2   . HOH  B ?   715 .    -2.6797     9.2246    12.5768  0.0  0.0  ?  ?  ?  ?  ?  .    715  HOH B   H2     1
+ATOM   2208 O   O    . HOH  B ?   716 .     4.4843    13.8965    35.8613  0.0  0.0  ?  ?  ?  ?  ?  .    716  HOH B    O     1
+ATOM   2209 H   H1   . HOH  B ?   716 .     5.1825    13.3735    35.4671  0.0  0.0  ?  ?  ?  ?  ?  .    716  HOH B   H1     1
+ATOM   2210 H   H2   . HOH  B ?   716 .     3.8046    13.9353    35.1885  0.0  0.0  ?  ?  ?  ?  ?  .    716  HOH B   H2     1
+ATOM   2211 O   O    . HOH  B ?   717 .     5.2047     6.0627    19.6695  0.0  0.0  ?  ?  ?  ?  ?  .    717  HOH B    O     1
+ATOM   2212 H   H1   . HOH  B ?   717 .     5.1417     6.4772    20.5300  0.0  0.0  ?  ?  ?  ?  ?  .    717  HOH B   H1     1
+ATOM   2213 H   H2   . HOH  B ?   717 .     5.9406     5.4557    19.7489  0.0  0.0  ?  ?  ?  ?  ?  .    717  HOH B   H2     1
+ATOM   2214 O   O    . HOH  B ?   718 .     0.1961    12.6993    11.8894  0.0  0.0  ?  ?  ?  ?  ?  .    718  HOH B    O     1
+ATOM   2215 H   H1   . HOH  B ?   718 .    -0.1835    12.1568    12.5807  0.0  0.0  ?  ?  ?  ?  ?  .    718  HOH B   H1     1
+ATOM   2216 H   H2   . HOH  B ?   718 .     1.1415    12.6305    12.0222  0.0  0.0  ?  ?  ?  ?  ?  .    718  HOH B   H2     1
+ATOM   2217 O   O    . HOH  B ?   719 .     2.4108     9.7906    18.2215  0.0  0.0  ?  ?  ?  ?  ?  .    719  HOH B    O     1
+ATOM   2218 H   H1   . HOH  B ?   719 .     2.5734    10.4090    17.5092  0.0  0.0  ?  ?  ?  ?  ?  .    719  HOH B   H1     1
+ATOM   2219 H   H2   . HOH  B ?   719 .     3.1763     9.2160    18.2199  0.0  0.0  ?  ?  ?  ?  ?  .    719  HOH B   H2     1
+ATOM   2220 O   O    . HOH  B ?   720 .     1.3854    17.0187    11.7929  0.0  0.0  ?  ?  ?  ?  ?  .    720  HOH B    O     1
+ATOM   2221 H   H1   . HOH  B ?   720 .     1.6088    16.5919    10.9657  0.0  0.0  ?  ?  ?  ?  ?  .    720  HOH B   H1     1
+ATOM   2222 H   H2   . HOH  B ?   720 .     1.5011    17.9530    11.6198  0.0  0.0  ?  ?  ?  ?  ?  .    720  HOH B   H2     1
+ATOM   2223 O   O    . HOH  B ?   721 .     2.7887    12.0274    12.6386  0.0  0.0  ?  ?  ?  ?  ?  .    721  HOH B    O     1
+ATOM   2224 H   H1   . HOH  B ?   721 .     2.7250    11.0767    12.5474  0.0  0.0  ?  ?  ?  ?  ?  .    721  HOH B   H1     1
+ATOM   2225 H   H2   . HOH  B ?   721 .     3.7236    12.1950    12.7572  0.0  0.0  ?  ?  ?  ?  ?  .    721  HOH B   H2     1
+ATOM   2226 O   O    . HOH  B ?   722 .   -17.2325    12.2065    28.8800  0.0  0.0  ?  ?  ?  ?  ?  .    722  HOH B    O     1
+ATOM   2227 H   H1   . HOH  B ?   722 .   -17.4063    12.4488    27.9704  0.0  0.0  ?  ?  ?  ?  ?  .    722  HOH B   H1     1
+ATOM   2228 H   H2   . HOH  B ?   722 .   -17.5194    12.9646    29.3892  0.0  0.0  ?  ?  ?  ?  ?  .    722  HOH B   H2     1
+ATOM   2229 O   O    . HOH  B ?   723 .     4.9043    -7.3418    19.0726  0.0  0.0  ?  ?  ?  ?  ?  .    723  HOH B    O     1
+ATOM   2230 H   H1   . HOH  B ?   723 .     4.4890    -7.9899    18.5036  0.0  0.0  ?  ?  ?  ?  ?  .    723  HOH B   H1     1
+ATOM   2231 H   H2   . HOH  B ?   723 .     5.7714    -7.2072    18.6902  0.0  0.0  ?  ?  ?  ?  ?  .    723  HOH B   H2     1
+ATOM   2232 O   O    . HOH  B ?   724 .   -16.7069    14.9123    22.8145  0.0  0.0  ?  ?  ?  ?  ?  .    724  HOH B    O     1
+ATOM   2233 H   H1   . HOH  B ?   724 .   -17.5809    14.5419    22.6914  0.0  0.0  ?  ?  ?  ?  ?  .    724  HOH B   H1     1
+ATOM   2234 H   H2   . HOH  B ?   724 .   -16.6474    15.6091    22.1609  0.0  0.0  ?  ?  ?  ?  ?  .    724  HOH B   H2     1
+ATOM   2235 O   O    . HOH  B ?   725 .     4.0323    10.0462    10.1577  0.0  0.0  ?  ?  ?  ?  ?  .    725  HOH B    O     1
+ATOM   2236 H   H1   . HOH  B ?   725 .     4.5994    10.8146    10.2218  0.0  0.0  ?  ?  ?  ?  ?  .    725  HOH B   H1     1
+ATOM   2237 H   H2   . HOH  B ?   725 .     4.4212     9.5184     9.4602  0.0  0.0  ?  ?  ?  ?  ?  .    725  HOH B   H2     1
+ATOM   2238 O   O    . HOH  B ?   726 .     4.5518     4.5344    10.1378  0.0  0.0  ?  ?  ?  ?  ?  .    726  HOH B    O     1
+ATOM   2239 H   H1   . HOH  B ?   726 .     4.7516     3.8889     9.4598  0.0  0.0  ?  ?  ?  ?  ?  .    726  HOH B   H1     1
+ATOM   2240 H   H2   . HOH  B ?   726 .     3.7192     4.2425    10.5092  0.0  0.0  ?  ?  ?  ?  ?  .    726  HOH B   H2     1
+ATOM   2241 O   O    . HOH  B ?   727 .   -18.6488    12.5727    36.6006  0.0  0.0  ?  ?  ?  ?  ?  .    727  HOH B    O     1
+ATOM   2242 H   H1   . HOH  B ?   727 .   -18.7185    11.9793    37.3484  0.0  0.0  ?  ?  ?  ?  ?  .    727  HOH B   H1     1
+ATOM   2243 H   H2   . HOH  B ?   727 .   -17.7436    12.4794    36.3037  0.0  0.0  ?  ?  ?  ?  ?  .    727  HOH B   H2     1
+ATOM   2244 O   O    . HOH  B ?   728 .     5.6331     9.1374    29.8051  0.0  0.0  ?  ?  ?  ?  ?  .    728  HOH B    O     1
+ATOM   2245 H   H1   . HOH  B ?   728 .     6.1686     9.8129    29.3889  0.0  0.0  ?  ?  ?  ?  ?  .    728  HOH B   H1     1
+ATOM   2246 H   H2   . HOH  B ?   728 .     5.0113     8.8726    29.1272  0.0  0.0  ?  ?  ?  ?  ?  .    728  HOH B   H2     1
+ATOM   2247 O   O    . HOH  B ?   729 .     7.1677     4.2496    20.3440  0.0  0.0  ?  ?  ?  ?  ?  .    729  HOH B    O     1
+ATOM   2248 H   H1   . HOH  B ?   729 .     7.1984     3.4047    19.8950  0.0  0.0  ?  ?  ?  ?  ?  .    729  HOH B   H1     1
+ATOM   2249 H   H2   . HOH  B ?   729 .     8.0860     4.4813    20.4823  0.0  0.0  ?  ?  ?  ?  ?  .    729  HOH B   H2     1
+ATOM   2250 O   O    . HOH  B ?   730 .     0.7474     6.8411    15.4253  0.0  0.0  ?  ?  ?  ?  ?  .    730  HOH B    O     1
+ATOM   2251 H   H1   . HOH  B ?   730 .     0.1325     7.1747    16.0786  0.0  0.0  ?  ?  ?  ?  ?  .    730  HOH B   H1     1
+ATOM   2252 H   H2   . HOH  B ?   730 .     0.1962     6.5839    14.6862  0.0  0.0  ?  ?  ?  ?  ?  .    730  HOH B   H2     1
+ATOM   2253 O   O    . HOH  B ?   731 .    -0.7766    14.5757    35.6407  0.0  0.0  ?  ?  ?  ?  ?  .    731  HOH B    O     1
+ATOM   2254 H   H1   . HOH  B ?   731 .    -1.6697    14.7800    35.3637  0.0  0.0  ?  ?  ?  ?  ?  .    731  HOH B   H1     1
+ATOM   2255 H   H2   . HOH  B ?   731 .    -0.2337    15.2315    35.2031  0.0  0.0  ?  ?  ?  ?  ?  .    731  HOH B   H2     1
+ATOM   2256 O   O    . HOH  B ?   732 .     2.7306     8.3751    22.7269  0.0  0.0  ?  ?  ?  ?  ?  .    732  HOH B    O     1
+ATOM   2257 H   H1   . HOH  B ?   732 .     2.1961     9.0832    22.3673  0.0  0.0  ?  ?  ?  ?  ?  .    732  HOH B   H1     1
+ATOM   2258 H   H2   . HOH  B ?   732 .     3.0177     8.7007    23.5800  0.0  0.0  ?  ?  ?  ?  ?  .    732  HOH B   H2     1
+ATOM   2259 O   O    . HOH  B ?   733 .    -0.5974    11.1230    14.0179  0.0  0.0  ?  ?  ?  ?  ?  .    733  HOH B    O     1
+ATOM   2260 H   H1   . HOH  B ?   733 .    -1.3156    10.5217    13.8209  0.0  0.0  ?  ?  ?  ?  ?  .    733  HOH B   H1     1
+ATOM   2261 H   H2   . HOH  B ?   733 .     0.1459    10.5528    14.2144  0.0  0.0  ?  ?  ?  ?  ?  .    733  HOH B   H2     1
+ATOM   2262 O   O    . HOH  B ?   734 .     3.5883     6.8366    15.6531  0.0  0.0  ?  ?  ?  ?  ?  .    734  HOH B    O     1
+ATOM   2263 H   H1   . HOH  B ?   734 .     3.8035     5.9077    15.5686  0.0  0.0  ?  ?  ?  ?  ?  .    734  HOH B   H1     1
+ATOM   2264 H   H2   . HOH  B ?   734 .     2.6396     6.8751    15.5319  0.0  0.0  ?  ?  ?  ?  ?  .    734  HOH B   H2     1
+ATOM   2265 O   O    . HOH  B ?   735 .     6.5927    14.8744    13.1271  0.0  0.0  ?  ?  ?  ?  ?  .    735  HOH B    O     1
+ATOM   2266 H   H1   . HOH  B ?   735 .     7.2330    14.1630    13.1402  0.0  0.0  ?  ?  ?  ?  ?  .    735  HOH B   H1     1
+ATOM   2267 H   H2   . HOH  B ?   735 .     6.0516    14.6961    12.3579  0.0  0.0  ?  ?  ?  ?  ?  .    735  HOH B   H2     1
+ATOM   2268 O   O    . HOH  B ?   736 .     6.3238    13.4955    25.3752  0.0  0.0  ?  ?  ?  ?  ?  .    736  HOH B    O     1
+ATOM   2269 H   H1   . HOH  B ?   736 .     6.1851    12.9457    24.6040  0.0  0.0  ?  ?  ?  ?  ?  .    736  HOH B   H1     1
+ATOM   2270 H   H2   . HOH  B ?   736 .     7.0155    14.1038    25.1151  0.0  0.0  ?  ?  ?  ?  ?  .    736  HOH B   H2     1
+ATOM   2271 O   O    . HOH  B ?   737 .     8.6360     3.9385    24.8786  0.0  0.0  ?  ?  ?  ?  ?  .    737  HOH B    O     1
+ATOM   2272 H   H1   . HOH  B ?   737 .     8.1937     4.2746    25.6582  0.0  0.0  ?  ?  ?  ?  ?  .    737  HOH B   H1     1
+ATOM   2273 H   H2   . HOH  B ?   737 .     7.9725     3.4099    24.4354  0.0  0.0  ?  ?  ?  ?  ?  .    737  HOH B   H2     1
+ATOM   2274 O   O    . HOH  B ?   738 .    -3.0066    12.0301    24.6796  0.0  0.0  ?  ?  ?  ?  ?  .    738  HOH B    O     1
+ATOM   2275 H   H1   . HOH  B ?   738 .    -3.0107    11.2423    24.1359  0.0  0.0  ?  ?  ?  ?  ?  .    738  HOH B   H1     1
+ATOM   2276 H   H2   . HOH  B ?   738 .    -3.4426    12.6933    24.1444  0.0  0.0  ?  ?  ?  ?  ?  .    738  HOH B   H2     1
+ATOM   2277 O   O    . HOH  B ?   739 .     4.6559    -9.0705     9.8430  0.0  0.0  ?  ?  ?  ?  ?  .    739  HOH B    O     1
+ATOM   2278 H   H1   . HOH  B ?   739 .     3.7856    -8.6771     9.9067  0.0  0.0  ?  ?  ?  ?  ?  .    739  HOH B   H1     1
+ATOM   2279 H   H2   . HOH  B ?   739 .     4.6168    -9.8343    10.4187  0.0  0.0  ?  ?  ?  ?  ?  .    739  HOH B   H2     1
+ATOM   2280 O   O    . HOH  B ?   740 .     7.0586     5.3491    11.0639  0.0  0.0  ?  ?  ?  ?  ?  .    740  HOH B    O     1
+ATOM   2281 H   H1   . HOH  B ?   740 .     6.1827     5.1948    10.7101  0.0  0.0  ?  ?  ?  ?  ?  .    740  HOH B   H1     1
+ATOM   2282 H   H2   . HOH  B ?   740 .     7.3083     6.2071    10.7207  0.0  0.0  ?  ?  ?  ?  ?  .    740  HOH B   H2     1
+ATOM   2283 O   O    . HOH  B ?   741 .    -8.3519    -6.7529    22.0431  0.0  0.0  ?  ?  ?  ?  ?  .    741  HOH B    O     1
+ATOM   2284 H   H1   . HOH  B ?   741 .    -9.1788    -6.6378    22.5114  0.0  0.0  ?  ?  ?  ?  ?  .    741  HOH B   H1     1
+ATOM   2285 H   H2   . HOH  B ?   741 .    -7.7357    -6.1806    22.5002  0.0  0.0  ?  ?  ?  ?  ?  .    741  HOH B   H2     1
+ATOM   2286 O   O    . HOH  B ?   742 .     3.6694    18.9700     9.4218  0.0  0.0  ?  ?  ?  ?  ?  .    742  HOH B    O     1
+ATOM   2287 H   H1   . HOH  B ?   742 .     2.9845    19.2859    10.0112  0.0  0.0  ?  ?  ?  ?  ?  .    742  HOH B   H1     1
+ATOM   2288 H   H2   . HOH  B ?   742 .     4.2368    18.4359     9.9777  0.0  0.0  ?  ?  ?  ?  ?  .    742  HOH B   H2     1
+ATOM   2289 O   O    . HOH  B ?   743 .     4.6791    18.0020    15.0941  0.0  0.0  ?  ?  ?  ?  ?  .    743  HOH B    O     1
+ATOM   2290 H   H1   . HOH  B ?   743 .     5.4184    18.0215    14.4864  0.0  0.0  ?  ?  ?  ?  ?  .    743  HOH B   H1     1
+ATOM   2291 H   H2   . HOH  B ?   743 .     4.5891    17.0795    15.3330  0.0  0.0  ?  ?  ?  ?  ?  .    743  HOH B   H2     1
+ATOM   2292 O   O    . HOH  B ?   744 .     6.7757    17.6266    13.3364  0.0  0.0  ?  ?  ?  ?  ?  .    744  HOH B    O     1
+ATOM   2293 H   H1   . HOH  B ?   744 .     6.8685    16.6742    13.3145  0.0  0.0  ?  ?  ?  ?  ?  .    744  HOH B   H1     1
+ATOM   2294 H   H2   . HOH  B ?   744 .     7.6741    17.9544    13.3782  0.0  0.0  ?  ?  ?  ?  ?  .    744  HOH B   H2     1
+ATOM   2295 O   O    . HOH  B ?   745 .     6.3520    11.5666    23.4237  0.0  0.0  ?  ?  ?  ?  ?  .    745  HOH B    O     1
+ATOM   2296 H   H1   . HOH  B ?   745 .     6.9578    11.7082    22.6963  0.0  0.0  ?  ?  ?  ?  ?  .    745  HOH B   H1     1
+ATOM   2297 H   H2   . HOH  B ?   745 .     6.4005    10.6264    23.5969  0.0  0.0  ?  ?  ?  ?  ?  .    745  HOH B   H2     1
+ATOM   2298 O   O    . HOH  B ?   746 .     8.2529    12.7234     9.3856  0.0  0.0  ?  ?  ?  ?  ?  .    746  HOH B    O     1
+ATOM   2299 H   H1   . HOH  B ?   746 .     8.8742    13.2480     9.8906  0.0  0.0  ?  ?  ?  ?  ?  .    746  HOH B   H1     1
+ATOM   2300 H   H2   . HOH  B ?   746 .     8.0406    13.2672     8.6270  0.0  0.0  ?  ?  ?  ?  ?  .    746  HOH B   H2     1
+ATOM   2301 O   O    . HOH  B ?   747 .    -2.5861    17.6043    20.9502  0.0  0.0  ?  ?  ?  ?  ?  .    747  HOH B    O     1
+ATOM   2302 H   H1   . HOH  B ?   747 .    -1.7778    18.1063    21.0542  0.0  0.0  ?  ?  ?  ?  ?  .    747  HOH B   H1     1
+ATOM   2303 H   H2   . HOH  B ?   747 .    -2.2933    16.7028    20.8165  0.0  0.0  ?  ?  ?  ?  ?  .    747  HOH B   H2     1
+ATOM   2304 O   O    . HOH  B ?   748 .   -18.9043     3.9284    27.7504  0.0  0.0  ?  ?  ?  ?  ?  .    748  HOH B    O     1
+ATOM   2305 H   H1   . HOH  B ?   748 .   -18.9567     3.2193    28.3913  0.0  0.0  ?  ?  ?  ?  ?  .    748  HOH B   H1     1
+ATOM   2306 H   H2   . HOH  B ?   748 .   -19.7345     3.8850    27.2760  0.0  0.0  ?  ?  ?  ?  ?  .    748  HOH B   H2     1
+ATOM   2307 O   O    . HOH  B ?   749 .     8.5452    14.9659    24.6968  0.0  0.0  ?  ?  ?  ?  ?  .    749  HOH B    O     1
+ATOM   2308 H   H1   . HOH  B ?   749 .     8.8255    15.3716    23.8764  0.0  0.0  ?  ?  ?  ?  ?  .    749  HOH B   H1     1
+ATOM   2309 H   H2   . HOH  B ?   749 .     8.4307    15.6998    25.3006  0.0  0.0  ?  ?  ?  ?  ?  .    749  HOH B   H2     1
+ATOM   2310 O   O    . HOH  B ?   750 .   -13.2026    12.0781    23.9436  0.0  0.0  ?  ?  ?  ?  ?  .    750  HOH B    O     1
+ATOM   2311 H   H1   . HOH  B ?   750 .   -13.4352    12.9372    23.5914  0.0  0.0  ?  ?  ?  ?  ?  .    750  HOH B   H1     1
+ATOM   2312 H   H2   . HOH  B ?   750 .   -12.2919    11.9487    23.6787  0.0  0.0  ?  ?  ?  ?  ?  .    750  HOH B   H2     1
+ATOM   2313 O   O    . HOH  B ?   751 .   -15.1687     9.4063    27.1500  0.0  0.0  ?  ?  ?  ?  ?  .    751  HOH B    O     1
+ATOM   2314 H   H1   . HOH  B ?   751 .   -15.0319    10.3279    26.9305  0.0  0.0  ?  ?  ?  ?  ?  .    751  HOH B   H1     1
+ATOM   2315 H   H2   . HOH  B ?   751 .   -15.0992     9.3739    28.1041  0.0  0.0  ?  ?  ?  ?  ?  .    751  HOH B   H2     1
+ATOM   2316 O   O    . HOH  B ?   752 .     4.6879    15.3945    18.1416  0.0  0.0  ?  ?  ?  ?  ?  .    752  HOH B    O     1
+ATOM   2317 H   H1   . HOH  B ?   752 .     4.6242    15.3491    17.1876  0.0  0.0  ?  ?  ?  ?  ?  .    752  HOH B   H1     1
+ATOM   2318 H   H2   . HOH  B ?   752 .     4.3118    16.2453    18.3671  0.0  0.0  ?  ?  ?  ?  ?  .    752  HOH B   H2     1
+ATOM   2319 O   O    . HOH  B ?   753 .    -4.8430    11.9504     9.7762  0.0  0.0  ?  ?  ?  ?  ?  .    753  HOH B    O     1
+ATOM   2320 H   H1   . HOH  B ?   753 .    -4.2162    11.8350     9.0620  0.0  0.0  ?  ?  ?  ?  ?  .    753  HOH B   H1     1
+ATOM   2321 H   H2   . HOH  B ?   753 .    -5.1439    11.0642     9.9770  0.0  0.0  ?  ?  ?  ?  ?  .    753  HOH B   H2     1
+ATOM   2322 O   O    . HOH  B ?   754 .    -6.9138    16.4840    22.3582  0.0  0.0  ?  ?  ?  ?  ?  .    754  HOH B    O     1
+ATOM   2323 H   H1   . HOH  B ?   754 .    -5.9641    16.4630    22.4760  0.0  0.0  ?  ?  ?  ?  ?  .    754  HOH B   H1     1
+ATOM   2324 H   H2   . HOH  B ?   754 .    -7.1193    15.6589    21.9186  0.0  0.0  ?  ?  ?  ?  ?  .    754  HOH B   H2     1
+ATOM   2325 O   O    . HOH  B ?   755 .     4.1668    14.9614     8.0400  0.0  0.0  ?  ?  ?  ?  ?  .    755  HOH B    O     1
+ATOM   2326 H   H1   . HOH  B ?   755 .     3.8003    14.1075     7.8103  0.0  0.0  ?  ?  ?  ?  ?  .    755  HOH B   H1     1
+ATOM   2327 H   H2   . HOH  B ?   755 .     4.7203    15.1935     7.2943  0.0  0.0  ?  ?  ?  ?  ?  .    755  HOH B   H2     1
+ATOM   2328 O   O    . HOH  B ?   756 .     0.8507    15.8689    14.2021  0.0  0.0  ?  ?  ?  ?  ?  .    756  HOH B    O     1
+ATOM   2329 H   H1   . HOH  B ?   756 .     1.0192    16.2236    13.3291  0.0  0.0  ?  ?  ?  ?  ?  .    756  HOH B   H1     1
+ATOM   2330 H   H2   . HOH  B ?   756 .     0.3047    16.5295    14.6283  0.0  0.0  ?  ?  ?  ?  ?  .    756  HOH B   H2     1
+ATOM   2331 O   O    . HOH  B ?   757 .    -3.2904    15.3781    34.8926  0.0  0.0  ?  ?  ?  ?  ?  .    757  HOH B    O     1
+ATOM   2332 H   H1   . HOH  B ?   757 .    -4.0591    15.5759    35.4274  0.0  0.0  ?  ?  ?  ?  ?  .    757  HOH B   H1     1
+ATOM   2333 H   H2   . HOH  B ?   757 .    -3.6319    14.8602    34.1636  0.0  0.0  ?  ?  ?  ?  ?  .    757  HOH B   H2     1
+ATOM   2334 O   O    . HOH  B ?   758 .    -4.8946    -7.3257    22.9581  0.0  0.0  ?  ?  ?  ?  ?  .    758  HOH B    O     1
+ATOM   2335 H   H1   . HOH  B ?   758 .    -4.7785    -7.6739    23.8422  0.0  0.0  ?  ?  ?  ?  ?  .    758  HOH B   H1     1
+ATOM   2336 H   H2   . HOH  B ?   758 .    -5.4112    -6.5291    23.0798  0.0  0.0  ?  ?  ?  ?  ?  .    758  HOH B   H2     1
+ATOM   2337 O   O    . HOH  B ?   759 .   -16.7962    14.8088    18.9239  0.0  0.0  ?  ?  ?  ?  ?  .    759  HOH B    O     1
+ATOM   2338 H   H1   . HOH  B ?   759 .   -17.5740    14.3713    18.5776  0.0  0.0  ?  ?  ?  ?  ?  .    759  HOH B   H1     1
+ATOM   2339 H   H2   . HOH  B ?   759 .   -16.5276    15.4078    18.2272  0.0  0.0  ?  ?  ?  ?  ?  .    759  HOH B   H2     1
+ATOM   2340 O   O    . HOH  B ?   760 .     8.2630     7.8524     9.9803  0.0  0.0  ?  ?  ?  ?  ?  .    760  HOH B    O     1
+ATOM   2341 H   H1   . HOH  B ?   760 .     9.1004     7.3979     9.8886  0.0  0.0  ?  ?  ?  ?  ?  .    760  HOH B   H1     1
+ATOM   2342 H   H2   . HOH  B ?   760 .     7.8816     7.8323     9.1026  0.0  0.0  ?  ?  ?  ?  ?  .    760  HOH B   H2     1
+ATOM   2343 O   O    . HOH  B ?   761 .     7.3774     7.5067     7.4158  0.0  0.0  ?  ?  ?  ?  ?  .    761  HOH B    O     1
+ATOM   2344 H   H1   . HOH  B ?   761 .     7.9227     7.6099     6.6360  0.0  0.0  ?  ?  ?  ?  ?  .    761  HOH B   H1     1
+ATOM   2345 H   H2   . HOH  B ?   761 .     7.0486     6.6093     7.3617  0.0  0.0  ?  ?  ?  ?  ?  .    761  HOH B   H2     1
+ATOM   2346 O   O    . HOH  B ?   762 .   -20.1248    16.5378    11.7345  0.0  0.0  ?  ?  ?  ?  ?  .    762  HOH B    O     1
+ATOM   2347 H   H1   . HOH  B ?   762 .   -19.9108    15.8772    11.0756  0.0  0.0  ?  ?  ?  ?  ?  .    762  HOH B   H1     1
+ATOM   2348 H   H2   . HOH  B ?   762 .   -19.9544    17.3737    11.3003  0.0  0.0  ?  ?  ?  ?  ?  .    762  HOH B   H2     1
+ATOM   2349 O   O    . HOH  B ?   763 .     1.5139     9.4683    14.5649  0.0  0.0  ?  ?  ?  ?  ?  .    763  HOH B    O     1
+ATOM   2350 H   H1   . HOH  B ?   763 .     1.3102     8.5733    14.8361  0.0  0.0  ?  ?  ?  ?  ?  .    763  HOH B   H1     1
+ATOM   2351 H   H2   . HOH  B ?   763 .     2.1740     9.3670    13.8792  0.0  0.0  ?  ?  ?  ?  ?  .    763  HOH B   H2     1
+ATOM   2352 O   O    . HOH  B ?   764 .    -0.5563    13.5263    19.0816  0.0  0.0  ?  ?  ?  ?  ?  .    764  HOH B    O     1
+ATOM   2353 H   H1   . HOH  B ?   764 .    -0.3789    13.8121    18.1855  0.0  0.0  ?  ?  ?  ?  ?  .    764  HOH B   H1     1
+ATOM   2354 H   H2   . HOH  B ?   764 .    -0.1679    12.6532    19.1365  0.0  0.0  ?  ?  ?  ?  ?  .    764  HOH B   H2     1
+ATOM   2355 O   O    . HOH  B ?   765 .     7.2252    -9.6112    13.1505  0.0  0.0  ?  ?  ?  ?  ?  .    765  HOH B    O     1
+ATOM   2356 H   H1   . HOH  B ?   765 .     7.3094    -9.0322    12.3929  0.0  0.0  ?  ?  ?  ?  ?  .    765  HOH B   H1     1
+ATOM   2357 H   H2   . HOH  B ?   765 .     7.9295   -10.2505    13.0434  0.0  0.0  ?  ?  ?  ?  ?  .    765  HOH B   H2     1
+ATOM   2358 O   O    . HOH  B ?   766 .     8.0288    19.1050    16.9987  0.0  0.0  ?  ?  ?  ?  ?  .    766  HOH B    O     1
+ATOM   2359 H   H1   . HOH  B ?   766 .     7.4316    19.0402    17.7439  0.0  0.0  ?  ?  ?  ?  ?  .    766  HOH B   H1     1
+ATOM   2360 H   H2   . HOH  B ?   766 .     8.3965    18.2258    16.9086  0.0  0.0  ?  ?  ?  ?  ?  .    766  HOH B   H2     1
+ATOM   2361 O   O    . HOH  B ?   767 .   -10.2910    16.1096    24.5928  0.0  0.0  ?  ?  ?  ?  ?  .    767  HOH B    O     1
+ATOM   2362 H   H1   . HOH  B ?   767 .   -10.0190    15.4446    23.9603  0.0  0.0  ?  ?  ?  ?  ?  .    767  HOH B   H1     1
+ATOM   2363 H   H2   . HOH  B ?   767 .   -11.1796    15.8551    24.8414  0.0  0.0  ?  ?  ?  ?  ?  .    767  HOH B   H2     1
+ATOM   2364 O   O    . HOH  B ?   768 .   -19.8747    13.6034    25.4106  0.0  0.0  ?  ?  ?  ?  ?  .    768  HOH B    O     1
+ATOM   2365 H   H1   . HOH  B ?   768 .   -19.0198    13.2767    25.6908  0.0  0.0  ?  ?  ?  ?  ?  .    768  HOH B   H1     1
+ATOM   2366 H   H2   . HOH  B ?   768 .   -19.7065    14.5015    25.1251  0.0  0.0  ?  ?  ?  ?  ?  .    768  HOH B   H2     1
+ATOM   2367 O   O    . HOH  B ?   769 .    -7.4846     5.6579    35.4130  0.0  0.0  ?  ?  ?  ?  ?  .    769  HOH B    O     1
+ATOM   2368 H   H1   . HOH  B ?   769 .    -6.8210     6.3475    35.4267  0.0  0.0  ?  ?  ?  ?  ?  .    769  HOH B   H1     1
+ATOM   2369 H   H2   . HOH  B ?   769 .    -7.4425     5.3018    34.5255  0.0  0.0  ?  ?  ?  ?  ?  .    769  HOH B   H2     1
+ATOM   2370 O   O    . HOH  B ?   770 .     8.9345    -1.6544    10.9771  0.0  0.0  ?  ?  ?  ?  ?  .    770  HOH B    O     1
+ATOM   2371 H   H1   . HOH  B ?   770 .     8.5604    -1.7959    10.1075  0.0  0.0  ?  ?  ?  ?  ?  .    770  HOH B   H1     1
+ATOM   2372 H   H2   . HOH  B ?   770 .     9.5254    -2.3961    11.1077  0.0  0.0  ?  ?  ?  ?  ?  .    770  HOH B   H2     1
+ATOM   2373 O   O    . HOH  B ?   771 .     4.0772    18.0458    18.8051  0.0  0.0  ?  ?  ?  ?  ?  .    771  HOH B    O     1
+ATOM   2374 H   H1   . HOH  B ?   771 .     4.9773    18.2251    19.0769  0.0  0.0  ?  ?  ?  ?  ?  .    771  HOH B   H1     1
+ATOM   2375 H   H2   . HOH  B ?   771 .     3.8911    18.7078    18.1393  0.0  0.0  ?  ?  ?  ?  ?  .    771  HOH B   H2     1
+ATOM   2376 O   O    . HOH  B ?   772 .     6.4519     8.8231    23.7629  0.0  0.0  ?  ?  ?  ?  ?  .    772  HOH B    O     1
+ATOM   2377 H   H1   . HOH  B ?   772 .     6.0799     8.1388    23.2064  0.0  0.0  ?  ?  ?  ?  ?  .    772  HOH B   H1     1
+ATOM   2378 H   H2   . HOH  B ?   772 .     7.3919     8.7928    23.5847  0.0  0.0  ?  ?  ?  ?  ?  .    772  HOH B   H2     1
+ATOM   2379 O   O    . HOH  B ?   773 .   -20.2696    20.3008    15.8685  0.0  0.0  ?  ?  ?  ?  ?  .    773  HOH B    O     1
+ATOM   2380 H   H1   . HOH  B ?   773 .   -20.3272    20.1595    14.9235  0.0  0.0  ?  ?  ?  ?  ?  .    773  HOH B   H1     1
+ATOM   2381 H   H2   . HOH  B ?   773 .   -20.9552    20.9415    16.0575  0.0  0.0  ?  ?  ?  ?  ?  .    773  HOH B   H2     1
+ATOM   2382 O   O    . HOH  B ?   774 .   -19.6122   -10.6101    11.6031  0.0  0.0  ?  ?  ?  ?  ?  .    774  HOH B    O     1
+ATOM   2383 H   H1   . HOH  B ?   774 .   -18.6658   -10.4705    11.6332  0.0  0.0  ?  ?  ?  ?  ?  .    774  HOH B   H1     1
+ATOM   2384 H   H2   . HOH  B ?   774 .   -19.7164   -11.4552    11.1659  0.0  0.0  ?  ?  ?  ?  ?  .    774  HOH B   H2     1
+ATOM   2385 O   O    . HOH  B ?   775 .    -0.4496    14.5940    16.4484  0.0  0.0  ?  ?  ?  ?  ?  .    775  HOH B    O     1
+ATOM   2386 H   H1   . HOH  B ?   775 .     0.1645    14.6736    15.7186  0.0  0.0  ?  ?  ?  ?  ?  .    775  HOH B   H1     1
+ATOM   2387 H   H2   . HOH  B ?   775 .    -0.7817    15.4820    16.5805  0.0  0.0  ?  ?  ?  ?  ?  .    775  HOH B   H2     1
+ATOM   2388 O   O    . HOH  B ?   776 .     2.7913    17.6389    35.3160  0.0  0.0  ?  ?  ?  ?  ?  .    776  HOH B    O     1
+ATOM   2389 H   H1   . HOH  B ?   776 .     3.1935    17.1175    36.0106  0.0  0.0  ?  ?  ?  ?  ?  .    776  HOH B   H1     1
+ATOM   2390 H   H2   . HOH  B ?   776 .     2.9665    18.5463    35.5649  0.0  0.0  ?  ?  ?  ?  ?  .    776  HOH B   H2     1
+ATOM   2391 O   O    . HOH  B ?   777 .    -1.6580    -9.4762     7.8913  0.0  0.0  ?  ?  ?  ?  ?  .    777  HOH B    O     1
+ATOM   2392 H   H1   . HOH  B ?   777 .    -2.2673    -8.8374     8.2613  0.0  0.0  ?  ?  ?  ?  ?  .    777  HOH B   H1     1
+ATOM   2393 H   H2   . HOH  B ?   777 .    -2.1385   -10.3039     7.9081  0.0  0.0  ?  ?  ?  ?  ?  .    777  HOH B   H2     1
+ATOM   2394 O   O    . HOH  B ?   778 .     1.5329     9.8560     8.9034  0.0  0.0  ?  ?  ?  ?  ?  .    778  HOH B    O     1
+ATOM   2395 H   H1   . HOH  B ?   778 .     2.3415     9.8861     9.4147  0.0  0.0  ?  ?  ?  ?  ?  .    778  HOH B   H1     1
+ATOM   2396 H   H2   . HOH  B ?   778 .     1.1361    10.7177     9.0307  0.0  0.0  ?  ?  ?  ?  ?  .    778  HOH B   H2     1
+ATOM   2397 O   O    . HOH  B ?   779 .     5.0277     6.9634    22.2480  0.0  0.0  ?  ?  ?  ?  ?  .    779  HOH B    O     1
+ATOM   2398 H   H1   . HOH  B ?   779 .     4.9246     6.0535    22.5266  0.0  0.0  ?  ?  ?  ?  ?  .    779  HOH B   H1     1
+ATOM   2399 H   H2   . HOH  B ?   779 .     4.1651     7.3553    22.3843  0.0  0.0  ?  ?  ?  ?  ?  .    779  HOH B   H2     1
+ATOM   2400 O   O    . HOH  B ?   780 .     5.3085    12.3090    16.6046  0.0  0.0  ?  ?  ?  ?  ?  .    780  HOH B    O     1
+ATOM   2401 H   H1   . HOH  B ?   780 .     4.4219    11.9682    16.4859  0.0  0.0  ?  ?  ?  ?  ?  .    780  HOH B   H1     1
+ATOM   2402 H   H2   . HOH  B ?   780 .     5.2775    13.1919    16.2362  0.0  0.0  ?  ?  ?  ?  ?  .    780  HOH B   H2     1
+ATOM   2403 O   O    . HOH  B ?   781 .   -11.8414    -8.1821    35.6179  0.0  0.0  ?  ?  ?  ?  ?  .    781  HOH B    O     1
+ATOM   2404 H   H1   . HOH  B ?   781 .   -12.0582    -8.0062    36.5335  0.0  0.0  ?  ?  ?  ?  ?  .    781  HOH B   H1     1
+ATOM   2405 H   H2   . HOH  B ?   781 .   -12.1324    -9.0821    35.4710  0.0  0.0  ?  ?  ?  ?  ?  .    781  HOH B   H2     1
+ATOM   2406 O   O    . HOH  B ?   782 .   -19.7528    10.8331    15.0607  0.0  0.0  ?  ?  ?  ?  ?  .    782  HOH B    O     1
+ATOM   2407 H   H1   . HOH  B ?   782 .   -20.4600    11.3551    14.6817  0.0  0.0  ?  ?  ?  ?  ?  .    782  HOH B   H1     1
+ATOM   2408 H   H2   . HOH  B ?   782 .   -19.9025    10.8757    16.0051  0.0  0.0  ?  ?  ?  ?  ?  .    782  HOH B   H2     1
+ATOM   2409 O   O    . HOH  B ?   783 .     0.4380    -8.2031    34.5071  0.0  0.0  ?  ?  ?  ?  ?  .    783  HOH B    O     1
+ATOM   2410 H   H1   . HOH  B ?   783 .     0.7296    -8.5598    35.3461  0.0  0.0  ?  ?  ?  ?  ?  .    783  HOH B   H1     1
+ATOM   2411 H   H2   . HOH  B ?   783 .     1.1328    -7.5973    34.2494  0.0  0.0  ?  ?  ?  ?  ?  .    783  HOH B   H2     1
+ATOM   2412 O   O    . HOH  B ?   784 .    -1.0439    13.8961    25.3217  0.0  0.0  ?  ?  ?  ?  ?  .    784  HOH B    O     1
+ATOM   2413 H   H1   . HOH  B ?   784 .    -1.5488    14.3727    25.9806  0.0  0.0  ?  ?  ?  ?  ?  .    784  HOH B   H1     1
+ATOM   2414 H   H2   . HOH  B ?   784 .    -1.6134    13.1725    25.0602  0.0  0.0  ?  ?  ?  ?  ?  .    784  HOH B   H2     1
+ATOM   2415 O   O    . HOH  B ?   785 .     4.0041    15.0498    31.7861  0.0  0.0  ?  ?  ?  ?  ?  .    785  HOH B    O     1
+ATOM   2416 H   H1   . HOH  B ?   785 .     4.8436    14.6094    31.9186  0.0  0.0  ?  ?  ?  ?  ?  .    785  HOH B   H1     1
+ATOM   2417 H   H2   . HOH  B ?   785 .     3.6843    14.7104    30.9502  0.0  0.0  ?  ?  ?  ?  ?  .    785  HOH B   H2     1
+ATOM   2418 O   O    . HOH  B ?   786 .    -0.4332    16.0243    30.2309  0.0  0.0  ?  ?  ?  ?  ?  .    786  HOH B    O     1
+ATOM   2419 H   H1   . HOH  B ?   786 .    -0.2938    16.0957    29.2866  0.0  0.0  ?  ?  ?  ?  ?  .    786  HOH B   H1     1
+ATOM   2420 H   H2   . HOH  B ?   786 .     0.0007    16.7952    30.5965  0.0  0.0  ?  ?  ?  ?  ?  .    786  HOH B   H2     1
+ATOM   2421 O   O    . HOH  B ?   787 .     5.4689    17.5661    10.8747  0.0  0.0  ?  ?  ?  ?  ?  .    787  HOH B    O     1
+ATOM   2422 H   H1   . HOH  B ?   787 .     5.8753    17.7714    11.7167  0.0  0.0  ?  ?  ?  ?  ?  .    787  HOH B   H1     1
+ATOM   2423 H   H2   . HOH  B ?   787 .     6.2044    17.3662    10.2956  0.0  0.0  ?  ?  ?  ?  ?  .    787  HOH B   H2     1
+ATOM   2424 O   O    . HOH  B ?   788 .     1.8943    16.0442     9.2157  0.0  0.0  ?  ?  ?  ?  ?  .    788  HOH B    O     1
+ATOM   2425 H   H1   . HOH  B ?   788 .     2.7697    15.8464     8.8830  0.0  0.0  ?  ?  ?  ?  ?  .    788  HOH B   H1     1
+ATOM   2426 H   H2   . HOH  B ?   788 .     1.3301    15.3831     8.8146  0.0  0.0  ?  ?  ?  ?  ?  .    788  HOH B   H2     1
+ATOM   2427 O   O    . HOH  B ?   789 .    -2.8506     8.7576    10.7977  0.0  0.0  ?  ?  ?  ?  ?  .    789  HOH B    O     1
+ATOM   2428 H   H1   . HOH  B ?   789 .    -3.6957     8.3409    10.9662  0.0  0.0  ?  ?  ?  ?  ?  .    789  HOH B   H1     1
+ATOM   2429 H   H2   . HOH  B ?   789 .    -2.8441     8.9140     9.8534  0.0  0.0  ?  ?  ?  ?  ?  .    789  HOH B   H2     1
+ATOM   2430 O   O    . HOH  B ?   790 .     8.0385    11.4595    26.2316  0.0  0.0  ?  ?  ?  ?  ?  .    790  HOH B    O     1
+ATOM   2431 H   H1   . HOH  B ?   790 .     8.8590    11.8011    25.8761  0.0  0.0  ?  ?  ?  ?  ?  .    790  HOH B   H1     1
+ATOM   2432 H   H2   . HOH  B ?   790 .     7.3721    12.0796    25.9357  0.0  0.0  ?  ?  ?  ?  ?  .    790  HOH B   H2     1
+ATOM   2433 O   O    . HOH  B ?   791 .    -0.9560    10.6828    27.6772  0.0  0.0  ?  ?  ?  ?  ?  .    791  HOH B    O     1
+ATOM   2434 H   H1   . HOH  B ?   791 .    -1.6097    10.4235    28.3267  0.0  0.0  ?  ?  ?  ?  ?  .    791  HOH B   H1     1
+ATOM   2435 H   H2   . HOH  B ?   791 .    -1.4648    10.8842    26.8919  0.0  0.0  ?  ?  ?  ?  ?  .    791  HOH B   H2     1
+ATOM   2436 O   O    . HOH  B ?   792 .     9.2052     8.0436    35.4160  0.0  0.0  ?  ?  ?  ?  ?  .    792  HOH B    O     1
+ATOM   2437 H   H1   . HOH  B ?   792 .     8.6553     7.7002    34.7118  0.0  0.0  ?  ?  ?  ?  ?  .    792  HOH B   H1     1
+ATOM   2438 H   H2   . HOH  B ?   792 .     9.8543     7.3571    35.5699  0.0  0.0  ?  ?  ?  ?  ?  .    792  HOH B   H2     1
+ATOM   2439 O   O    . HOH  B ?   793 .     2.3253    11.8051    31.4973  0.0  0.0  ?  ?  ?  ?  ?  .    793  HOH B    O     1
+ATOM   2440 H   H1   . HOH  B ?   793 .     2.9729    12.2474    30.9485  0.0  0.0  ?  ?  ?  ?  ?  .    793  HOH B   H1     1
+ATOM   2441 H   H2   . HOH  B ?   793 .     1.5629    12.3838    31.4826  0.0  0.0  ?  ?  ?  ?  ?  .    793  HOH B   H2     1
+ATOM   2442 O   O    . HOH  B ?   794 .     9.4980    10.0747    15.7017  0.0  0.0  ?  ?  ?  ?  ?  .    794  HOH B    O     1
+ATOM   2443 H   H1   . HOH  B ?   794 .     9.8887    10.9186    15.4745  0.0  0.0  ?  ?  ?  ?  ?  .    794  HOH B   H1     1
+ATOM   2444 H   H2   . HOH  B ?   794 .     8.5774    10.1622    15.4547  0.0  0.0  ?  ?  ?  ?  ?  .    794  HOH B   H2     1
+ATOM   2445 O   O    . HOH  B ?   795 .     8.7455   -10.2571    29.9107  0.0  0.0  ?  ?  ?  ?  ?  .    795  HOH B    O     1
+ATOM   2446 H   H1   . HOH  B ?   795 .     9.2132   -10.9850    30.3201  0.0  0.0  ?  ?  ?  ?  ?  .    795  HOH B   H1     1
+ATOM   2447 H   H2   . HOH  B ?   795 .     7.8726   -10.2820    30.3027  0.0  0.0  ?  ?  ?  ?  ?  .    795  HOH B   H2     1
+ATOM   2448 O   O    . HOH  B ?   796 .    -5.2778    12.8817    35.4981  0.0  0.0  ?  ?  ?  ?  ?  .    796  HOH B    O     1
+ATOM   2449 H   H1   . HOH  B ?   796 .    -6.1377    13.2598    35.6823  0.0  0.0  ?  ?  ?  ?  ?  .    796  HOH B   H1     1
+ATOM   2450 H   H2   . HOH  B ?   796 .    -5.0628    13.1917    34.6184  0.0  0.0  ?  ?  ?  ?  ?  .    796  HOH B   H2     1
+ATOM   2451 O   O    . HOH  B ?   797 .   -17.9554     9.0182    32.6968  0.0  0.0  ?  ?  ?  ?  ?  .    797  HOH B    O     1
+ATOM   2452 H   H1   . HOH  B ?   797 .   -17.8562     8.0718    32.5933  0.0  0.0  ?  ?  ?  ?  ?  .    797  HOH B   H1     1
+ATOM   2453 H   H2   . HOH  B ?   797 .   -17.9078     9.3635    31.8053  0.0  0.0  ?  ?  ?  ?  ?  .    797  HOH B   H2     1
+ATOM   2454 O   O    . HOH  B ?   798 .     6.4985    -0.3029    36.1790  0.0  0.0  ?  ?  ?  ?  ?  .    798  HOH B    O     1
+ATOM   2455 H   H1   . HOH  B ?   798 .     7.0451    -0.0024    36.9050  0.0  0.0  ?  ?  ?  ?  ?  .    798  HOH B   H1     1
+ATOM   2456 H   H2   . HOH  B ?   798 .     7.0846    -0.8359    35.6418  0.0  0.0  ?  ?  ?  ?  ?  .    798  HOH B   H2     1
+ATOM   2457 O   O    . HOH  B ?   799 .     8.2282    14.9589    33.2067  0.0  0.0  ?  ?  ?  ?  ?  .    799  HOH B    O     1
+ATOM   2458 H   H1   . HOH  B ?   799 .     7.9062    15.2334    34.0653  0.0  0.0  ?  ?  ?  ?  ?  .    799  HOH B   H1     1
+ATOM   2459 H   H2   . HOH  B ?   799 .     7.5420    14.3854    32.8652  0.0  0.0  ?  ?  ?  ?  ?  .    799  HOH B   H2     1
+ATOM   2460 O   O    . HOH  B ?   800 .     6.2421    13.5236    31.9296  0.0  0.0  ?  ?  ?  ?  ?  .    800  HOH B    O     1
+ATOM   2461 H   H1   . HOH  B ?   800 .     6.4272    13.5850    30.9925  0.0  0.0  ?  ?  ?  ?  ?  .    800  HOH B   H1     1
+ATOM   2462 H   H2   . HOH  B ?   800 .     6.1003    12.5899    32.0855  0.0  0.0  ?  ?  ?  ?  ?  .    800  HOH B   H2     1
+ATOM   2463 O   O    . HOH  B ?   801 .     5.5809     7.4484    31.9713  0.0  0.0  ?  ?  ?  ?  ?  .    801  HOH B    O     1
+ATOM   2464 H   H1   . HOH  B ?   801 .     5.5909     7.9459    31.1536  0.0  0.0  ?  ?  ?  ?  ?  .    801  HOH B   H1     1
+ATOM   2465 H   H2   . HOH  B ?   801 .     4.6633     7.4527    32.2437  0.0  0.0  ?  ?  ?  ?  ?  .    801  HOH B   H2     1
+ATOM   2466 O   O    . HOH  B ?   802 .     6.1754    -5.9562    36.5009  0.0  0.0  ?  ?  ?  ?  ?  .    802  HOH B    O     1
+ATOM   2467 H   H1   . HOH  B ?   802 .     5.3119    -6.2405    36.2011  0.0  0.0  ?  ?  ?  ?  ?  .    802  HOH B   H1     1
+ATOM   2468 H   H2   . HOH  B ?   802 .     6.7306    -6.0145    35.7233  0.0  0.0  ?  ?  ?  ?  ?  .    802  HOH B   H2     1
+ATOM   2469 O   O    . HOH  B ?   803 .   -17.4601    14.4062    30.5634  0.0  0.0  ?  ?  ?  ?  ?  .    803  HOH B    O     1
+ATOM   2470 H   H1   . HOH  B ?   803 .   -16.5467    14.5658    30.3260  0.0  0.0  ?  ?  ?  ?  ?  .    803  HOH B   H1     1
+ATOM   2471 H   H2   . HOH  B ?   803 .   -17.5071    14.6215    31.4949  0.0  0.0  ?  ?  ?  ?  ?  .    803  HOH B   H2     1
+ATOM   2472 O   O    . HOH  B ?   804 .     3.6672    10.2607    33.3330  0.0  0.0  ?  ?  ?  ?  ?  .    804  HOH B    O     1
+ATOM   2473 H   H1   . HOH  B ?   804 .     4.5271    10.4316    32.9489  0.0  0.0  ?  ?  ?  ?  ?  .    804  HOH B   H1     1
+ATOM   2474 H   H2   . HOH  B ?   804 .     3.0687    10.8231    32.8413  0.0  0.0  ?  ?  ?  ?  ?  .    804  HOH B   H2     1
+ATOM   2475 O   O    . HOH  B ?   805 .     7.3097     4.6410    27.2151  0.0  0.0  ?  ?  ?  ?  ?  .    805  HOH B    O     1
+ATOM   2476 H   H1   . HOH  B ?   805 .     6.8251     5.4324    26.9804  0.0  0.0  ?  ?  ?  ?  ?  .    805  HOH B   H1     1
+ATOM   2477 H   H2   . HOH  B ?   805 .     6.6412     4.0374    27.5391  0.0  0.0  ?  ?  ?  ?  ?  .    805  HOH B   H2     1
+ATOM   2478 O   O    . HOH  B ?   806 .     6.5326     5.8909    35.9206  0.0  0.0  ?  ?  ?  ?  ?  .    806  HOH B    O     1
+ATOM   2479 H   H1   . HOH  B ?   806 .     7.2304     5.2773    36.1503  0.0  0.0  ?  ?  ?  ?  ?  .    806  HOH B   H1     1
+ATOM   2480 H   H2   . HOH  B ?   806 .     6.7842     6.2299    35.0615  0.0  0.0  ?  ?  ?  ?  ?  .    806  HOH B   H2     1
+ATOM   2481 O   O    . HOH  B ?   807 .     9.4758    16.2361    28.7909  0.0  0.0  ?  ?  ?  ?  ?  .    807  HOH B    O     1
+ATOM   2482 H   H1   . HOH  B ?   807 .     9.1961    16.5015    29.6670  0.0  0.0  ?  ?  ?  ?  ?  .    807  HOH B   H1     1
+ATOM   2483 H   H2   . HOH  B ?   807 .     9.6302    15.2942    28.8633  0.0  0.0  ?  ?  ?  ?  ?  .    807  HOH B   H2     1
+ATOM   2484 O   O    . HOH  B ?   808 .     6.6298    12.3124    35.1403  0.0  0.0  ?  ?  ?  ?  ?  .    808  HOH B    O     1
+ATOM   2485 H   H1   . HOH  B ?   808 .     7.2437    12.8871    35.5976  0.0  0.0  ?  ?  ?  ?  ?  .    808  HOH B   H1     1
+ATOM   2486 H   H2   . HOH  B ?   808 .     7.1583    11.8839    34.4671  0.0  0.0  ?  ?  ?  ?  ?  .    808  HOH B   H2     1
+ATOM   2487 O   O    . HOH  B ?   809 .     7.6316     6.7410    33.5474  0.0  0.0  ?  ?  ?  ?  ?  .    809  HOH B    O     1
+ATOM   2488 H   H1   . HOH  B ?   809 .     6.9057     7.0490    33.0048  0.0  0.0  ?  ?  ?  ?  ?  .    809  HOH B   H1     1
+ATOM   2489 H   H2   . HOH  B ?   809 .     8.1206     6.1461    32.9790  0.0  0.0  ?  ?  ?  ?  ?  .    809  HOH B   H2     1
+ATOM   2490 O   O    . HOH  B ?   810 .     0.6986     9.5527    31.1838  0.0  0.0  ?  ?  ?  ?  ?  .    810  HOH B    O     1
+ATOM   2491 H   H1   . HOH  B ?   810 .     1.3441    10.2247    31.4026  0.0  0.0  ?  ?  ?  ?  ?  .    810  HOH B   H1     1
+ATOM   2492 H   H2   . HOH  B ?   810 .     0.9275     9.2802    30.2953  0.0  0.0  ?  ?  ?  ?  ?  .    810  HOH B   H2     1
+ATOM   2493 O   O    . HOH  B ?   811 .     5.2669   -10.4443    33.6246  0.0  0.0  ?  ?  ?  ?  ?  .    811  HOH B    O     1
+ATOM   2494 H   H1   . HOH  B ?   811 .     4.8904   -11.2889    33.3774  0.0  0.0  ?  ?  ?  ?  ?  .    811  HOH B   H1     1
+ATOM   2495 H   H2   . HOH  B ?   811 .     6.0307   -10.6684    34.1561  0.0  0.0  ?  ?  ?  ?  ?  .    811  HOH B   H2     1
+ATOM   2496 O   O    . HOH  B ?   812 .     2.9914     1.5513    36.3772  0.0  0.0  ?  ?  ?  ?  ?  .    812  HOH B    O     1
+ATOM   2497 H   H1   . HOH  B ?   812 .     2.3465     2.2225    36.6003  0.0  0.0  ?  ?  ?  ?  ?  .    812  HOH B   H1     1
+ATOM   2498 H   H2   . HOH  B ?   812 .     2.5041     0.7282    36.4152  0.0  0.0  ?  ?  ?  ?  ?  .    812  HOH B   H2     1
+ATOM   2499 O   O    . HOH  B ?   813 .   -16.7011    -8.0874     8.4690  0.0  0.0  ?  ?  ?  ?  ?  .    813  HOH B    O     1
+ATOM   2500 H   H1   . HOH  B ?   813 .   -16.8419    -8.9853     8.1688  0.0  0.0  ?  ?  ?  ?  ?  .    813  HOH B   H1     1
+ATOM   2501 H   H2   . HOH  B ?   813 .   -17.5455    -7.8207     8.8325  0.0  0.0  ?  ?  ?  ?  ?  .    813  HOH B   H2     1
+ATOM   2502 O   O    . HOH  B ?   814 .     8.4235    11.1059    33.3105  0.0  0.0  ?  ?  ?  ?  ?  .    814  HOH B    O     1
+ATOM   2503 H   H1   . HOH  B ?   814 .     9.1057    10.9329    33.9593  0.0  0.0  ?  ?  ?  ?  ?  .    814  HOH B   H1     1
+ATOM   2504 H   H2   . HOH  B ?   814 .     8.8866    11.1182    32.4728  0.0  0.0  ?  ?  ?  ?  ?  .    814  HOH B   H2     1
+ATOM   2505 O   O    . HOH  B ?   815 .     5.9985    10.7813    32.0924  0.0  0.0  ?  ?  ?  ?  ?  .    815  HOH B    O     1
+ATOM   2506 H   H1   . HOH  B ?   815 .     6.8582    10.7022    32.5058  0.0  0.0  ?  ?  ?  ?  ?  .    815  HOH B   H1     1
+ATOM   2507 H   H2   . HOH  B ?   815 .     6.0069    10.1268    31.3939  0.0  0.0  ?  ?  ?  ?  ?  .    815  HOH B   H2     1
+ATOM   2508 O   O    . HOH  B ?   816 .     4.1487    17.5964    32.9120  0.0  0.0  ?  ?  ?  ?  ?  .    816  HOH B    O     1
+ATOM   2509 H   H1   . HOH  B ?   816 .     3.6362    17.4654    33.7097  0.0  0.0  ?  ?  ?  ?  ?  .    816  HOH B   H1     1
+ATOM   2510 H   H2   . HOH  B ?   816 .     4.1417    16.7426    32.4793  0.0  0.0  ?  ?  ?  ?  ?  .    816  HOH B   H2     1
+ATOM   2511 O   O    . HOH  B ?   817 .    -1.0422    11.3378    32.6016  0.0  0.0  ?  ?  ?  ?  ?  .    817  HOH B    O     1
+ATOM   2512 H   H1   . HOH  B ?   817 .    -0.5873    10.6200    32.1612  0.0  0.0  ?  ?  ?  ?  ?  .    817  HOH B   H1     1
+ATOM   2513 H   H2   . HOH  B ?   817 .    -0.4772    11.5624    33.3409  0.0  0.0  ?  ?  ?  ?  ?  .    817  HOH B   H2     1
+ATOM   2514 O   O    . HOH  B ?   818 .     1.4522    -8.0396    26.6366  0.0  0.0  ?  ?  ?  ?  ?  .    818  HOH B    O     1
+ATOM   2515 H   H1   . HOH  B ?   818 .     1.2919    -7.9747    25.6952  0.0  0.0  ?  ?  ?  ?  ?  .    818  HOH B   H1     1
+ATOM   2516 H   H2   . HOH  B ?   818 .     2.4045    -8.0972    26.7145  0.0  0.0  ?  ?  ?  ?  ?  .    818  HOH B   H2     1
+ATOM   2517 O   O    . HOH  B ?   819 .     8.6059    16.8435    31.2967  0.0  0.0  ?  ?  ?  ?  ?  .    819  HOH B    O     1
+ATOM   2518 H   H1   . HOH  B ?   819 .     9.1948    17.3934    31.8136  0.0  0.0  ?  ?  ?  ?  ?  .    819  HOH B   H1     1
+ATOM   2519 H   H2   . HOH  B ?   819 .     8.3757    16.1221    31.8822  0.0  0.0  ?  ?  ?  ?  ?  .    819  HOH B   H2     1
+ATOM   2520 O   O    . HOH  B ?   820 .    -3.3697    -9.8786    32.8443  0.0  0.0  ?  ?  ?  ?  ?  .    820  HOH B    O     1
+ATOM   2521 H   H1   . HOH  B ?   820 .    -2.8104   -10.5476    33.2390  0.0  0.0  ?  ?  ?  ?  ?  .    820  HOH B   H1     1
+ATOM   2522 H   H2   . HOH  B ?   820 .    -3.1170    -9.0657    33.2820  0.0  0.0  ?  ?  ?  ?  ?  .    820  HOH B   H2     1
+ATOM   2523 O   O    . HOH  B ?   821 .     5.0663    14.8442    10.6347  0.0  0.0  ?  ?  ?  ?  ?  .    821  HOH B    O     1
+ATOM   2524 H   H1   . HOH  B ?   821 .     5.0751    15.7768    10.8499  0.0  0.0  ?  ?  ?  ?  ?  .    821  HOH B   H1     1
+ATOM   2525 H   H2   . HOH  B ?   821 .     4.7587    14.8097     9.7289  0.0  0.0  ?  ?  ?  ?  ?  .    821  HOH B   H2     1
+ATOM   2526 O   O    . HOH  B ?   822 .    -3.9565    17.4034    31.0159  0.0  0.0  ?  ?  ?  ?  ?  .    822  HOH B    O     1
+ATOM   2527 H   H1   . HOH  B ?   822 .    -3.8323    17.8244    31.8666  0.0  0.0  ?  ?  ?  ?  ?  .    822  HOH B   H1     1
+ATOM   2528 H   H2   . HOH  B ?   822 .    -3.5891    16.5265    31.1263  0.0  0.0  ?  ?  ?  ?  ?  .    822  HOH B   H2     1
+ATOM   2529 O   O    . HOH  B ?   823 .     3.3409    13.5687    29.5095  0.0  0.0  ?  ?  ?  ?  ?  .    823  HOH B    O     1
+ATOM   2530 H   H1   . HOH  B ?   823 .     2.5197    13.2716    29.1176  0.0  0.0  ?  ?  ?  ?  ?  .    823  HOH B   H1     1
+ATOM   2531 H   H2   . HOH  B ?   823 .     3.8589    13.8861    28.7698  0.0  0.0  ?  ?  ?  ?  ?  .    823  HOH B   H2     1
+ATOM   2532 O   O    . HOH  B ?   824 .     0.9119    12.4998    28.5523  0.0  0.0  ?  ?  ?  ?  ?  .    824  HOH B    O     1
+ATOM   2533 H   H1   . HOH  B ?   824 .     0.2154    11.9369    28.2144  0.0  0.0  ?  ?  ?  ?  ?  .    824  HOH B   H1     1
+ATOM   2534 H   H2   . HOH  B ?   824 .     0.5819    12.8097    29.3957  0.0  0.0  ?  ?  ?  ?  ?  .    824  HOH B   H2     1
+ATOM   2535 O   O    . HOH  B ?   825 .   -16.7786    18.2211    31.2286  0.0  0.0  ?  ?  ?  ?  ?  .    825  HOH B    O     1
+ATOM   2536 H   H1   . HOH  B ?   825 .   -17.5006    17.8886    30.6954  0.0  0.0  ?  ?  ?  ?  ?  .    825  HOH B   H1     1
+ATOM   2537 H   H2   . HOH  B ?   825 .   -16.4229    18.9515    30.7223  0.0  0.0  ?  ?  ?  ?  ?  .    825  HOH B   H2     1
+ATOM   2538 O   O    . HOH  B ?   826 .     3.8419    -2.0539    27.0780  0.0  0.0  ?  ?  ?  ?  ?  .    826  HOH B    O     1
+ATOM   2539 H   H1   . HOH  B ?   826 .     4.7754    -2.0761    27.2884  0.0  0.0  ?  ?  ?  ?  ?  .    826  HOH B   H1     1
+ATOM   2540 H   H2   . HOH  B ?   826 .     3.4687    -1.4366    27.7073  0.0  0.0  ?  ?  ?  ?  ?  .    826  HOH B   H2     1
+ATOM   2541 O   O    . HOH  B ?   827 .   -17.4573     9.4405     7.8281  0.0  0.0  ?  ?  ?  ?  ?  .    827  HOH B    O     1
+ATOM   2542 H   H1   . HOH  B ?   827 .   -17.8615     9.5209     8.6921  0.0  0.0  ?  ?  ?  ?  ?  .    827  HOH B   H1     1
+ATOM   2543 H   H2   . HOH  B ?   827 .   -18.1677     9.6226     7.2130  0.0  0.0  ?  ?  ?  ?  ?  .    827  HOH B   H2     1
+ATOM   2544 O   O    . HOH  B ?   828 .    -2.4838    15.3001    27.1204  0.0  0.0  ?  ?  ?  ?  ?  .    828  HOH B    O     1
+ATOM   2545 H   H1   . HOH  B ?   828 .    -1.7500    15.8512    27.3926  0.0  0.0  ?  ?  ?  ?  ?  .    828  HOH B   H1     1
+ATOM   2546 H   H2   . HOH  B ?   828 .    -3.2628    15.7978    27.3686  0.0  0.0  ?  ?  ?  ?  ?  .    828  HOH B   H2     1
+ATOM   2547 O   O    . HOH  B ?   829 .     3.6087    -9.7132    30.1496  0.0  0.0  ?  ?  ?  ?  ?  .    829  HOH B    O     1
+ATOM   2548 H   H1   . HOH  B ?   829 .     2.7118    -9.3801    30.1786  0.0  0.0  ?  ?  ?  ?  ?  .    829  HOH B   H1     1
+ATOM   2549 H   H2   . HOH  B ?   829 .     3.6761   -10.1470    29.2990  0.0  0.0  ?  ?  ?  ?  ?  .    829  HOH B   H2     1
+ATOM   2550 O   O    . HOH  B ?   830 .     8.6978     4.3604    36.3781  0.0  0.0  ?  ?  ?  ?  ?  .    830  HOH B    O     1
+ATOM   2551 H   H1   . HOH  B ?   830 .     9.5273     4.8221    36.2556  0.0  0.0  ?  ?  ?  ?  ?  .    830  HOH B   H1     1
+ATOM   2552 H   H2   . HOH  B ?   830 .     8.8759     3.4658    36.0880  0.0  0.0  ?  ?  ?  ?  ?  .    830  HOH B   H2     1
+ATOM   2553 O   O    . HOH  B ?   831 .     3.4437     9.2775    12.7112  0.0  0.0  ?  ?  ?  ?  ?  .    831  HOH B    O     1
+ATOM   2554 H   H1   . HOH  B ?   831 .     4.2538     8.9767    13.1229  0.0  0.0  ?  ?  ?  ?  ?  .    831  HOH B   H1     1
+ATOM   2555 H   H2   . HOH  B ?   831 .     3.6709     9.3901    11.7882  0.0  0.0  ?  ?  ?  ?  ?  .    831  HOH B   H2     1
+ATOM   2556 O   O    . HOH  B ?   832 .     1.1288    10.7308    22.1070  0.0  0.0  ?  ?  ?  ?  ?  .    832  HOH B    O     1
+ATOM   2557 H   H1   . HOH  B ?   832 .     0.7500    10.8878    22.9719  0.0  0.0  ?  ?  ?  ?  ?  .    832  HOH B   H1     1
+ATOM   2558 H   H2   . HOH  B ?   832 .     1.6571    11.5095    21.9314  0.0  0.0  ?  ?  ?  ?  ?  .    832  HOH B   H2     1
+ATOM   2559 O   O    . HOH  B ?   833 .     7.7945    -4.8294    27.6667  0.0  0.0  ?  ?  ?  ?  ?  .    833  HOH B    O     1
+ATOM   2560 H   H1   . HOH  B ?   833 .     7.7252    -5.3562    26.8705  0.0  0.0  ?  ?  ?  ?  ?  .    833  HOH B   H1     1
+ATOM   2561 H   H2   . HOH  B ?   833 .     7.8183    -5.4703    28.3772  0.0  0.0  ?  ?  ?  ?  ?  .    833  HOH B   H2     1
+ATOM   2562 O   O    . HOH  B ?   834 .   -15.0953     9.0724    30.0085  0.0  0.0  ?  ?  ?  ?  ?  .    834  HOH B    O     1
+ATOM   2563 H   H1   . HOH  B ?   834 .   -14.7120     9.4076    30.8190  0.0  0.0  ?  ?  ?  ?  ?  .    834  HOH B   H1     1
+ATOM   2564 H   H2   . HOH  B ?   834 .   -16.0307     9.2583    30.0906  0.0  0.0  ?  ?  ?  ?  ?  .    834  HOH B   H2     1
+ATOM   2565 O   O    . HOH  B ?   835 .     3.9981    16.1994    37.2297  0.0  0.0  ?  ?  ?  ?  ?  .    835  HOH B    O     1
+ATOM   2566 H   H1   . HOH  B ?   835 .     4.2892    15.4120    36.7699  0.0  0.0  ?  ?  ?  ?  ?  .    835  HOH B   H1     1
+ATOM   2567 H   H2   . HOH  B ?   835 .     4.7845    16.5272    37.6660  0.0  0.0  ?  ?  ?  ?  ?  .    835  HOH B   H2     1
+ATOM   2568 O   O    . HOH  B ?   836 .     2.3303   -10.0115     5.9980  0.0  0.0  ?  ?  ?  ?  ?  .    836  HOH B    O     1
+ATOM   2569 H   H1   . HOH  B ?   836 .     3.2006   -10.4062     6.0520  0.0  0.0  ?  ?  ?  ?  ?  .    836  HOH B   H1     1
+ATOM   2570 H   H2   . HOH  B ?   836 .     2.4897    -9.1208     5.6859  0.0  0.0  ?  ?  ?  ?  ?  .    836  HOH B   H2     1
+ATOM   2571 O   O    . HOH  B ?   837 .   -19.1792    -7.2044    27.3605  0.0  0.0  ?  ?  ?  ?  ?  .    837  HOH B    O     1
+ATOM   2572 H   H1   . HOH  B ?   837 .   -18.7962    -7.1647    26.4841  0.0  0.0  ?  ?  ?  ?  ?  .    837  HOH B   H1     1
+ATOM   2573 H   H2   . HOH  B ?   837 .   -19.6337    -8.0465    27.3857  0.0  0.0  ?  ?  ?  ?  ?  .    837  HOH B   H2     1
+ATOM   2574 O   O    . HOH  B ?   838 .    -5.1579    18.0107    25.1981  0.0  0.0  ?  ?  ?  ?  ?  .    838  HOH B    O     1
+ATOM   2575 H   H1   . HOH  B ?   838 .    -6.0856    17.8537    25.0223  0.0  0.0  ?  ?  ?  ?  ?  .    838  HOH B   H1     1
+ATOM   2576 H   H2   . HOH  B ?   838 .    -4.9958    17.5776    26.0362  0.0  0.0  ?  ?  ?  ?  ?  .    838  HOH B   H2     1
+ATOM   2577 O   O    . HOH  B ?   839 .     0.1439    13.3896    30.9946  0.0  0.0  ?  ?  ?  ?  ?  .    839  HOH B    O     1
+ATOM   2578 H   H1   . HOH  B ?   839 .    -0.0697    14.3204    30.9288  0.0  0.0  ?  ?  ?  ?  ?  .    839  HOH B   H1     1
+ATOM   2579 H   H2   . HOH  B ?   839 .    -0.5499    13.0223    31.5422  0.0  0.0  ?  ?  ?  ?  ?  .    839  HOH B   H2     1
+ATOM   2580 O   O    . HOH  B ?   840 .   -18.6639    -5.2810     7.2282  0.0  0.0  ?  ?  ?  ?  ?  .    840  HOH B    O     1
+ATOM   2581 H   H1   . HOH  B ?   840 .   -18.2667    -4.9367     6.4282  0.0  0.0  ?  ?  ?  ?  ?  .    840  HOH B   H1     1
+ATOM   2582 H   H2   . HOH  B ?   840 .   -18.0098    -5.1217     7.9086  0.0  0.0  ?  ?  ?  ?  ?  .    840  HOH B   H2     1
+ATOM   2583 O   O    . HOH  B ?   841 .   -15.6033    14.2861    34.3051  0.0  0.0  ?  ?  ?  ?  ?  .    841  HOH B    O     1
+ATOM   2584 H   H1   . HOH  B ?   841 .   -16.4503    14.4379    33.8858  0.0  0.0  ?  ?  ?  ?  ?  .    841  HOH B   H1     1
+ATOM   2585 H   H2   . HOH  B ?   841 .   -15.7247    13.4797    34.8063  0.0  0.0  ?  ?  ?  ?  ?  .    841  HOH B   H2     1
+ATOM   2586 O   O    . HOH  B ?   842 .   -10.6708    14.7395    29.0438  0.0  0.0  ?  ?  ?  ?  ?  .    842  HOH B    O     1
+ATOM   2587 H   H1   . HOH  B ?   842 .    -9.9305    14.1356    28.9856  0.0  0.0  ?  ?  ?  ?  ?  .    842  HOH B   H1     1
+ATOM   2588 H   H2   . HOH  B ?   842 .   -10.2691    15.6041    29.1292  0.0  0.0  ?  ?  ?  ?  ?  .    842  HOH B   H2     1
+ATOM   2589 O   O    . HOH  B ?   843 .    -7.8298    17.4299    24.7461  0.0  0.0  ?  ?  ?  ?  ?  .    843  HOH B    O     1
+ATOM   2590 H   H1   . HOH  B ?   843 .    -7.5660    17.1475    23.8704  0.0  0.0  ?  ?  ?  ?  ?  .    843  HOH B   H1     1
+ATOM   2591 H   H2   . HOH  B ?   843 .    -8.6875    17.0265    24.8801  0.0  0.0  ?  ?  ?  ?  ?  .    843  HOH B   H2     1
+ATOM   2592 O   O    . HOH  B ?   844 .    -1.6370     5.1548    40.5959  0.0  0.0  ?  ?  ?  ?  ?  .    844  HOH B    O     1
+ATOM   2593 H   H1   . HOH  B ?   844 .    -0.9693     4.9494    41.2502  0.0  0.0  ?  ?  ?  ?  ?  .    844  HOH B   H1     1
+ATOM   2594 H   H2   . HOH  B ?   844 .    -1.7596     6.1015    40.6671  0.0  0.0  ?  ?  ?  ?  ?  .    844  HOH B   H2     1
+ATOM   2595 O   O    . HOH  B ?   845 .   -13.8883    15.0730    41.1811  0.0  0.0  ?  ?  ?  ?  ?  .    845  HOH B    O     1
+ATOM   2596 H   H1   . HOH  B ?   845 .   -14.3509    14.5153    41.8066  0.0  0.0  ?  ?  ?  ?  ?  .    845  HOH B   H1     1
+ATOM   2597 H   H2   . HOH  B ?   845 .   -13.8369    15.9260    41.6125  0.0  0.0  ?  ?  ?  ?  ?  .    845  HOH B   H2     1
+ATOM   2598 O   O    . HOH  B ?   846 .    -2.3354     9.9267    38.4804  0.0  0.0  ?  ?  ?  ?  ?  .    846  HOH B    O     1
+ATOM   2599 H   H1   . HOH  B ?   846 .    -2.8127    10.7148    38.2212  0.0  0.0  ?  ?  ?  ?  ?  .    846  HOH B   H1     1
+ATOM   2600 H   H2   . HOH  B ?   846 .    -1.6838     9.8029    37.7902  0.0  0.0  ?  ?  ?  ?  ?  .    846  HOH B   H2     1
+ATOM   2601 O   O    . HOH  B ?   847 .    -6.9749     3.5238    37.0322  0.0  0.0  ?  ?  ?  ?  ?  .    847  HOH B    O     1
+ATOM   2602 H   H1   . HOH  B ?   847 .    -7.3999     2.8468    36.5057  0.0  0.0  ?  ?  ?  ?  ?  .    847  HOH B   H1     1
+ATOM   2603 H   H2   . HOH  B ?   847 .    -7.1518     4.3391    36.5629  0.0  0.0  ?  ?  ?  ?  ?  .    847  HOH B   H2     1
+ATOM   2604 O   O    . HOH  B ?   848 .    -6.0331    15.5240    38.7558  0.0  0.0  ?  ?  ?  ?  ?  .    848  HOH B    O     1
+ATOM   2605 H   H1   . HOH  B ?   848 .    -5.8708    15.6475    37.8206  0.0  0.0  ?  ?  ?  ?  ?  .    848  HOH B   H1     1
+ATOM   2606 H   H2   . HOH  B ?   848 .    -5.7218    14.6375    38.9385  0.0  0.0  ?  ?  ?  ?  ?  .    848  HOH B   H2     1
+ATOM   2607 O   O    . HOH  B ?   849 .   -11.7102    -5.5791    39.5581  0.0  0.0  ?  ?  ?  ?  ?  .    849  HOH B    O     1
+ATOM   2608 H   H1   . HOH  B ?   849 .   -10.9660    -5.0268    39.3189  0.0  0.0  ?  ?  ?  ?  ?  .    849  HOH B   H1     1
+ATOM   2609 H   H2   . HOH  B ?   849 .   -12.4574    -4.9811    39.5748  0.0  0.0  ?  ?  ?  ?  ?  .    849  HOH B   H2     1
+ATOM   2610 O   O    . HOH  B ?   850 .     2.9422    -7.5313    39.6463  0.0  0.0  ?  ?  ?  ?  ?  .    850  HOH B    O     1
+ATOM   2611 H   H1   . HOH  B ?   850 .     2.1011    -7.4068    39.2066  0.0  0.0  ?  ?  ?  ?  ?  .    850  HOH B   H1     1
+ATOM   2612 H   H2   . HOH  B ?   850 .     3.2789    -6.6446    39.7757  0.0  0.0  ?  ?  ?  ?  ?  .    850  HOH B   H2     1
+ATOM   2613 O   O    . HOH  B ?   851 .    -9.0520    14.6776    38.2857  0.0  0.0  ?  ?  ?  ?  ?  .    851  HOH B    O     1
+ATOM   2614 H   H1   . HOH  B ?   851 .    -9.7982    14.8476    38.8606  0.0  0.0  ?  ?  ?  ?  ?  .    851  HOH B   H1     1
+ATOM   2615 H   H2   . HOH  B ?   851 .    -8.3093    15.0878    38.7287  0.0  0.0  ?  ?  ?  ?  ?  .    851  HOH B   H2     1
+ATOM   2616 O   O    . HOH  B ?   852 .   -13.1106    17.8243    37.4953  0.0  0.0  ?  ?  ?  ?  ?  .    852  HOH B    O     1
+ATOM   2617 H   H1   . HOH  B ?   852 .   -13.6589    17.0873    37.2262  0.0  0.0  ?  ?  ?  ?  ?  .    852  HOH B   H1     1
+ATOM   2618 H   H2   . HOH  B ?   852 .   -13.0608    17.7511    38.4484  0.0  0.0  ?  ?  ?  ?  ?  .    852  HOH B   H2     1
+ATOM   2619 O   O    . HOH  B ?   853 .    -5.5331     6.9053    40.0403  0.0  0.0  ?  ?  ?  ?  ?  .    853  HOH B    O     1
+ATOM   2620 H   H1   . HOH  B ?   853 .    -5.0239     6.8120    39.2352  0.0  0.0  ?  ?  ?  ?  ?  .    853  HOH B   H1     1
+ATOM   2621 H   H2   . HOH  B ?   853 .    -5.1541     6.2626    40.6398  0.0  0.0  ?  ?  ?  ?  ?  .    853  HOH B   H2     1
+ATOM   2622 O   O    . HOH  B ?   854 .   -15.6837   -10.6009    40.1333  0.0  0.0  ?  ?  ?  ?  ?  .    854  HOH B    O     1
+ATOM   2623 H   H1   . HOH  B ?   854 .   -14.9480   -10.6938    40.7386  0.0  0.0  ?  ?  ?  ?  ?  .    854  HOH B   H1     1
+ATOM   2624 H   H2   . HOH  B ?   854 .   -15.4982    -9.7946    39.6521  0.0  0.0  ?  ?  ?  ?  ?  .    854  HOH B   H2     1
+ATOM   2625 O   O    . HOH  B ?   855 .    -7.7755    -7.6945    39.5541  0.0  0.0  ?  ?  ?  ?  ?  .    855  HOH B    O     1
+ATOM   2626 H   H1   . HOH  B ?   855 .    -8.2478    -7.6711    38.7218  0.0  0.0  ?  ?  ?  ?  ?  .    855  HOH B   H1     1
+ATOM   2627 H   H2   . HOH  B ?   855 .    -6.8595    -7.8205    39.3067  0.0  0.0  ?  ?  ?  ?  ?  .    855  HOH B   H2     1
+ATOM   2628 O   O    . HOH  B ?   856 .    -6.1211    -1.6601    40.3405  0.0  0.0  ?  ?  ?  ?  ?  .    856  HOH B    O     1
+ATOM   2629 H   H1   . HOH  B ?   856 .    -5.7030    -2.5056    40.1773  0.0  0.0  ?  ?  ?  ?  ?  .    856  HOH B   H1     1
+ATOM   2630 H   H2   . HOH  B ?   856 .    -5.3924    -1.0519    40.4640  0.0  0.0  ?  ?  ?  ?  ?  .    856  HOH B   H2     1
+ATOM   2631 O   O    . HOH  B ?   857 .    -9.0141    -0.3054    36.9290  0.0  0.0  ?  ?  ?  ?  ?  .    857  HOH B    O     1
+ATOM   2632 H   H1   . HOH  B ?   857 .    -8.6920     0.4222    36.3969  0.0  0.0  ?  ?  ?  ?  ?  .    857  HOH B   H1     1
+ATOM   2633 H   H2   . HOH  B ?   857 .    -8.6979    -0.1152    37.8122  0.0  0.0  ?  ?  ?  ?  ?  .    857  HOH B   H2     1
+ATOM   2634 O   O    . HOH  B ?   858 .    -9.7563    -3.6275    39.2106  0.0  0.0  ?  ?  ?  ?  ?  .    858  HOH B    O     1
+ATOM   2635 H   H1   . HOH  B ?   858 .    -9.0921    -3.4907    38.5350  0.0  0.0  ?  ?  ?  ?  ?  .    858  HOH B   H1     1
+ATOM   2636 H   H2   . HOH  B ?   858 .    -9.3241    -3.3750    40.0265  0.0  0.0  ?  ?  ?  ?  ?  .    858  HOH B   H2     1
+ATOM   2637 O   O    . HOH  B ?   859 .   -12.2868     4.5447    38.7891  0.0  0.0  ?  ?  ?  ?  ?  .    859  HOH B    O     1
+ATOM   2638 H   H1   . HOH  B ?   859 .   -11.6104     4.1890    39.3655  0.0  0.0  ?  ?  ?  ?  ?  .    859  HOH B   H1     1
+ATOM   2639 H   H2   . HOH  B ?   859 .   -11.8219     4.7683    37.9829  0.0  0.0  ?  ?  ?  ?  ?  .    859  HOH B   H2     1
+ATOM   2640 O   O    . HOH  B ?   860 .   -10.3334     3.5082    40.3923  0.0  0.0  ?  ?  ?  ?  ?  .    860  HOH B    O     1
+ATOM   2641 H   H1   . HOH  B ?   860 .   -10.2053     4.1295    41.1091  0.0  0.0  ?  ?  ?  ?  ?  .    860  HOH B   H1     1
+ATOM   2642 H   H2   . HOH  B ?   860 .    -9.4481     3.3028    40.0916  0.0  0.0  ?  ?  ?  ?  ?  .    860  HOH B   H2     1
+ATOM   2643 O   O    . HOH  B ?   861 .    -8.7790    10.8427    40.3681  0.0  0.0  ?  ?  ?  ?  ?  .    861  HOH B    O     1
+ATOM   2644 H   H1   . HOH  B ?   861 .    -9.3954    10.7618    39.6402  0.0  0.0  ?  ?  ?  ?  ?  .    861  HOH B   H1     1
+ATOM   2645 H   H2   . HOH  B ?   861 .    -7.9596    10.4815    40.0299  0.0  0.0  ?  ?  ?  ?  ?  .    861  HOH B   H2     1
+ATOM   2646 O   O    . HOH  B ?   862 .   -13.8227     3.3061    40.8754  0.0  0.0  ?  ?  ?  ?  ?  .    862  HOH B    O     1
+ATOM   2647 H   H1   . HOH  B ?   862 .   -13.3682     3.7796    40.1786  0.0  0.0  ?  ?  ?  ?  ?  .    862  HOH B   H1     1
+ATOM   2648 H   H2   . HOH  B ?   862 .   -13.4733     3.6776    41.6854  0.0  0.0  ?  ?  ?  ?  ?  .    862  HOH B   H2     1
+ATOM   2649 O   O    . HOH  B ?   863 .    -4.1817     0.3297    40.7682  0.0  0.0  ?  ?  ?  ?  ?  .    863  HOH B    O     1
+ATOM   2650 H   H1   . HOH  B ?   863 .    -3.2693     0.0948    40.5992  0.0  0.0  ?  ?  ?  ?  ?  .    863  HOH B   H1     1
+ATOM   2651 H   H2   . HOH  B ?   863 .    -4.2221     0.4699    41.7143  0.0  0.0  ?  ?  ?  ?  ?  .    863  HOH B   H2     1
+ATOM   2652 O   O    . HOH  B ?   864 .   -12.3718     8.4826    38.0967  0.0  0.0  ?  ?  ?  ?  ?  .    864  HOH B    O     1
+ATOM   2653 H   H1   . HOH  B ?   864 .   -12.0353     8.3519    38.9832  0.0  0.0  ?  ?  ?  ?  ?  .    864  HOH B   H1     1
+ATOM   2654 H   H2   . HOH  B ?   864 .   -13.2807     8.7551    38.2228  0.0  0.0  ?  ?  ?  ?  ?  .    864  HOH B   H2     1
+ATOM   2655 O   O    . HOH  B ?   865 .    -8.1034    -2.8990    37.0395  0.0  0.0  ?  ?  ?  ?  ?  .    865  HOH B    O     1
+ATOM   2656 H   H1   . HOH  B ?   865 .    -8.5639    -2.0626    36.9715  0.0  0.0  ?  ?  ?  ?  ?  .    865  HOH B   H1     1
+ATOM   2657 H   H2   . HOH  B ?   865 .    -7.2996    -2.7721    36.5354  0.0  0.0  ?  ?  ?  ?  ?  .    865  HOH B   H2     1
+ATOM   2658 O   O    . HOH  B ?   866 .    -7.9734     6.8839    41.1622  0.0  0.0  ?  ?  ?  ?  ?  .    866  HOH B    O     1
+ATOM   2659 H   H1   . HOH  B ?   866 .    -7.8416     7.5666    41.8201  0.0  0.0  ?  ?  ?  ?  ?  .    866  HOH B   H1     1
+ATOM   2660 H   H2   . HOH  B ?   866 .    -7.1220     6.7962    40.7336  0.0  0.0  ?  ?  ?  ?  ?  .    866  HOH B   H2     1
+ATOM   2661 O   O    . HOH  B ?   867 .   -14.8911     5.4856    38.4365  0.0  0.0  ?  ?  ?  ?  ?  .    867  HOH B    O     1
+ATOM   2662 H   H1   . HOH  B ?   867 .   -14.0012     5.1530    38.5533  0.0  0.0  ?  ?  ?  ?  ?  .    867  HOH B   H1     1
+ATOM   2663 H   H2   . HOH  B ?   867 .   -14.9989     5.5546    37.4879  0.0  0.0  ?  ?  ?  ?  ?  .    867  HOH B   H2     1
+ATOM   2664 O   O    . HOH  B ?   868 .    -2.8089    -6.6198    36.5233  0.0  0.0  ?  ?  ?  ?  ?  .    868  HOH B    O     1
+ATOM   2665 H   H1   . HOH  B ?   868 .    -3.1559    -5.8748    37.0141  0.0  0.0  ?  ?  ?  ?  ?  .    868  HOH B   H1     1
+ATOM   2666 H   H2   . HOH  B ?   868 .    -2.7522    -7.3259    37.1671  0.0  0.0  ?  ?  ?  ?  ?  .    868  HOH B   H2     1
+ATOM   2667 O   O    . HOH  B ?   869 .   -13.0974    -0.9658    40.1965  0.0  0.0  ?  ?  ?  ?  ?  .    869  HOH B    O     1
+ATOM   2668 H   H1   . HOH  B ?   869 .   -13.4548    -1.2947    41.0213  0.0  0.0  ?  ?  ?  ?  ?  .    869  HOH B   H1     1
+ATOM   2669 H   H2   . HOH  B ?   869 .   -12.6065    -0.1819    40.4433  0.0  0.0  ?  ?  ?  ?  ?  .    869  HOH B   H2     1
+ATOM   2670 O   O    . HOH  B ?   870 .    -8.0517     0.0924    39.4536  0.0  0.0  ?  ?  ?  ?  ?  .    870  HOH B    O     1
+ATOM   2671 H   H1   . HOH  B ?   870 .    -8.6242     0.0566    40.2199  0.0  0.0  ?  ?  ?  ?  ?  .    870  HOH B   H1     1
+ATOM   2672 H   H2   . HOH  B ?   870 .    -7.3583    -0.5398    39.6423  0.0  0.0  ?  ?  ?  ?  ?  .    870  HOH B   H2     1
+ATOM   2673 O   O    . HOH  B ?   871 .    -0.3237     5.4733    38.1778  0.0  0.0  ?  ?  ?  ?  ?  .    871  HOH B    O     1
+ATOM   2674 H   H1   . HOH  B ?   871 .     0.0179     6.3249    38.4504  0.0  0.0  ?  ?  ?  ?  ?  .    871  HOH B   H1     1
+ATOM   2675 H   H2   . HOH  B ?   871 .    -0.8851     5.1970    38.9022  0.0  0.0  ?  ?  ?  ?  ?  .    871  HOH B   H2     1
+ATOM   2676 O   O    . HOH  B ?   872 .    -1.5566    -0.1588    40.8095  0.0  0.0  ?  ?  ?  ?  ?  .    872  HOH B    O     1
+ATOM   2677 H   H1   . HOH  B ?   872 .    -1.1921     0.0278    41.6747  0.0  0.0  ?  ?  ?  ?  ?  .    872  HOH B   H1     1
+ATOM   2678 H   H2   . HOH  B ?   872 .    -0.9153    -0.7387    40.3988  0.0  0.0  ?  ?  ?  ?  ?  .    872  HOH B   H2     1
+ATOM   2679 O   O    . HOH  B ?   873 .   -11.8577     1.3252    41.0704  0.0  0.0  ?  ?  ?  ?  ?  .    873  HOH B    O     1
+ATOM   2680 H   H1   . HOH  B ?   873 .   -11.2552     2.0129    40.7870  0.0  0.0  ?  ?  ?  ?  ?  .    873  HOH B   H1     1
+ATOM   2681 H   H2   . HOH  B ?   873 .   -12.7050     1.7643    41.1450  0.0  0.0  ?  ?  ?  ?  ?  .    873  HOH B   H2     1
+ATOM   2682 O   O    . HOH  B ?   874 .   -12.5522    17.8973    40.1909  0.0  0.0  ?  ?  ?  ?  ?  .    874  HOH B    O     1
+ATOM   2683 H   H1   . HOH  B ?   874 .   -11.6493    18.1028    40.4333  0.0  0.0  ?  ?  ?  ?  ?  .    874  HOH B   H1     1
+ATOM   2684 H   H2   . HOH  B ?   874 .   -12.9811    17.6859    41.0201  0.0  0.0  ?  ?  ?  ?  ?  .    874  HOH B   H2     1
+ATOM   2685 O   O    . HOH  B ?   875 .   -12.0220    -2.4516    38.2352  0.0  0.0  ?  ?  ?  ?  ?  .    875  HOH B    O     1
+ATOM   2686 H   H1   . HOH  B ?   875 .   -11.2070    -2.8093    38.5873  0.0  0.0  ?  ?  ?  ?  ?  .    875  HOH B   H1     1
+ATOM   2687 H   H2   . HOH  B ?   875 .   -12.3927    -1.9436    38.9568  0.0  0.0  ?  ?  ?  ?  ?  .    875  HOH B   H2     1
+ATOM   2688 O   O    . HOH  B ?   876 .   -15.7690    -6.4954    41.0599  0.0  0.0  ?  ?  ?  ?  ?  .    876  HOH B    O     1
+ATOM   2689 H   H1   . HOH  B ?   876 .   -15.2475    -5.7912    41.4450  0.0  0.0  ?  ?  ?  ?  ?  .    876  HOH B   H1     1
+ATOM   2690 H   H2   . HOH  B ?   876 .   -16.0829    -6.9996    41.8105  0.0  0.0  ?  ?  ?  ?  ?  .    876  HOH B   H2     1
+ATOM   2691 O   O    . HOH  B ?   877 .     2.7621    -0.6625    39.5929  0.0  0.0  ?  ?  ?  ?  ?  .    877  HOH B    O     1
+ATOM   2692 H   H1   . HOH  B ?   877 .     2.6244     0.2826    39.5292  0.0  0.0  ?  ?  ?  ?  ?  .    877  HOH B   H1     1
+ATOM   2693 H   H2   . HOH  B ?   877 .     3.3811    -0.8627    38.8907  0.0  0.0  ?  ?  ?  ?  ?  .    877  HOH B   H2     1
+ATOM   2694 O   O    . HOH  B ?   878 .     8.2661    -4.0530    39.4978  0.0  0.0  ?  ?  ?  ?  ?  .    878  HOH B    O     1
+ATOM   2695 H   H1   . HOH  B ?   878 .     7.4312    -3.9530    39.0404  0.0  0.0  ?  ?  ?  ?  ?  .    878  HOH B   H1     1
+ATOM   2696 H   H2   . HOH  B ?   878 .     8.8180    -4.5402    38.8862  0.0  0.0  ?  ?  ?  ?  ?  .    878  HOH B   H2     1
+ATOM   2697 O   O    . HOH  B ?   879 .   -14.0075    11.5884    37.6069  0.0  0.0  ?  ?  ?  ?  ?  .    879  HOH B    O     1
+ATOM   2698 H   H1   . HOH  B ?   879 .   -13.4573    12.0023    38.2719  0.0  0.0  ?  ?  ?  ?  ?  .    879  HOH B   H1     1
+ATOM   2699 H   H2   . HOH  B ?   879 .   -13.3954    11.3211    36.9213  0.0  0.0  ?  ?  ?  ?  ?  .    879  HOH B   H2     1
+ATOM   2700 O   O    . HOH  B ?   880 .   -17.4051     6.7860    38.9092  0.0  0.0  ?  ?  ?  ?  ?  .    880  HOH B    O     1
+ATOM   2701 H   H1   . HOH  B ?   880 .   -17.2534     7.5340    38.3315  0.0  0.0  ?  ?  ?  ?  ?  .    880  HOH B   H1     1
+ATOM   2702 H   H2   . HOH  B ?   880 .   -16.5976     6.2747    38.8568  0.0  0.0  ?  ?  ?  ?  ?  .    880  HOH B   H2     1
+ATOM   2703 O   O    . HOH  B ?   881 .   -17.0371     0.5556    39.3328  0.0  0.0  ?  ?  ?  ?  ?  .    881  HOH B    O     1
+ATOM   2704 H   H1   . HOH  B ?   881 .   -17.9344     0.5119    39.6632  0.0  0.0  ?  ?  ?  ?  ?  .    881  HOH B   H1     1
+ATOM   2705 H   H2   . HOH  B ?   881 .   -16.8209     1.4879    39.3481  0.0  0.0  ?  ?  ?  ?  ?  .    881  HOH B   H2     1
+ATOM   2706 O   O    . HOH  B ?   882 .    -9.2426    -9.6102    40.9079  0.0  0.0  ?  ?  ?  ?  ?  .    882  HOH B    O     1
+ATOM   2707 H   H1   . HOH  B ?   882 .    -9.8993    -9.7866    40.2342  0.0  0.0  ?  ?  ?  ?  ?  .    882  HOH B   H1     1
+ATOM   2708 H   H2   . HOH  B ?   882 .    -8.7073    -8.9058    40.5427  0.0  0.0  ?  ?  ?  ?  ?  .    882  HOH B   H2     1
+ATOM   2709 O   O    . HOH  B ?   883 .    -7.8433     2.8003    39.5026  0.0  0.0  ?  ?  ?  ?  ?  .    883  HOH B    O     1
+ATOM   2710 H   H1   . HOH  B ?   883 .    -7.5373     3.1362    38.6601  0.0  0.0  ?  ?  ?  ?  ?  .    883  HOH B   H1     1
+ATOM   2711 H   H2   . HOH  B ?   883 .    -7.9378     1.8577    39.3651  0.0  0.0  ?  ?  ?  ?  ?  .    883  HOH B   H2     1
+ATOM   2712 O   O    . HOH  B ?   884 .     0.2604    -1.8305    39.6498  0.0  0.0  ?  ?  ?  ?  ?  .    884  HOH B    O     1
+ATOM   2713 H   H1   . HOH  B ?   884 .     0.6210    -2.5207    40.2064  0.0  0.0  ?  ?  ?  ?  ?  .    884  HOH B   H1     1
+ATOM   2714 H   H2   . HOH  B ?   884 .     1.0170    -1.2953    39.4107  0.0  0.0  ?  ?  ?  ?  ?  .    884  HOH B   H2     1
+ATOM   2715 O   O    . HOH  B ?   885 .   -18.6652    17.8939    38.1797  0.0  0.0  ?  ?  ?  ?  ?  .    885  HOH B    O     1
+ATOM   2716 H   H1   . HOH  B ?   885 .   -18.9424    18.3243    37.3708  0.0  0.0  ?  ?  ?  ?  ?  .    885  HOH B   H1     1
+ATOM   2717 H   H2   . HOH  B ?   885 .   -18.8225    16.9629    38.0222  0.0  0.0  ?  ?  ?  ?  ?  .    885  HOH B   H2     1
+ATOM   2718 O   O    . HOH  B ?   886 .    -9.8771     5.4727    36.8306  0.0  0.0  ?  ?  ?  ?  ?  .    886  HOH B    O     1
+ATOM   2719 H   H1   . HOH  B ?   886 .    -9.0519     5.5969    36.3616  0.0  0.0  ?  ?  ?  ?  ?  .    886  HOH B   H1     1
+ATOM   2720 H   H2   . HOH  B ?   886 .    -9.7531     5.9332    37.6605  0.0  0.0  ?  ?  ?  ?  ?  .    886  HOH B   H2     1
+ATOM   2721 O   O    . HOH  B ?   887 .    -6.8740     9.6523    37.2491  0.0  0.0  ?  ?  ?  ?  ?  .    887  HOH B    O     1
+ATOM   2722 H   H1   . HOH  B ?   887 .    -7.7138     9.3556    36.8984  0.0  0.0  ?  ?  ?  ?  ?  .    887  HOH B   H1     1
+ATOM   2723 H   H2   . HOH  B ?   887 .    -6.3341     9.8131    36.4752  0.0  0.0  ?  ?  ?  ?  ?  .    887  HOH B   H2     1
+ATOM   2724 O   O    . HOH  B ?   888 .     8.4000     0.2205    38.1815  0.0  0.0  ?  ?  ?  ?  ?  .    888  HOH B    O     1
+ATOM   2725 H   H1   . HOH  B ?   888 .     8.2420     0.7230    38.9807  0.0  0.0  ?  ?  ?  ?  ?  .    888  HOH B   H1     1
+ATOM   2726 H   H2   . HOH  B ?   888 .     8.9675    -0.4989    38.4586  0.0  0.0  ?  ?  ?  ?  ?  .    888  HOH B   H2     1
+ATOM   2727 O   O    . HOH  B ?   889 .    -5.2852    -8.0283    38.5529  0.0  0.0  ?  ?  ?  ?  ?  .    889  HOH B    O     1
+ATOM   2728 H   H1   . HOH  B ?   889 .    -4.3463    -8.2131    38.5769  0.0  0.0  ?  ?  ?  ?  ?  .    889  HOH B   H1     1
+ATOM   2729 H   H2   . HOH  B ?   889 .    -5.4477    -7.7271    37.6590  0.0  0.0  ?  ?  ?  ?  ?  .    889  HOH B   H2     1
+ATOM   2730 O   O    . HOH  B ?   890 .    -5.1094    -4.2571    40.2098  0.0  0.0  ?  ?  ?  ?  ?  .    890  HOH B    O     1
+ATOM   2731 H   H1   . HOH  B ?   890 .    -5.7933    -4.9257    40.2472  0.0  0.0  ?  ?  ?  ?  ?  .    890  HOH B   H1     1
+ATOM   2732 H   H2   . HOH  B ?   890 .    -4.5814    -4.4098    40.9935  0.0  0.0  ?  ?  ?  ?  ?  .    890  HOH B   H2     1
+ATOM   2733 O   O    . HOH  B ?   891 .   -19.6911     9.4880    40.8108  0.0  0.0  ?  ?  ?  ?  ?  .    891  HOH B    O     1
+ATOM   2734 H   H1   . HOH  B ?   891 .   -19.6580     8.5331    40.7529  0.0  0.0  ?  ?  ?  ?  ?  .    891  HOH B   H1     1
+ATOM   2735 H   H2   . HOH  B ?   891 .   -20.5776     9.6791    41.1171  0.0  0.0  ?  ?  ?  ?  ?  .    891  HOH B   H2     1
+ATOM   2736 O   O    . HOH  B ?   892 .   -14.2787     7.1801    40.6015  0.0  0.0  ?  ?  ?  ?  ?  .    892  HOH B    O     1
+ATOM   2737 H   H1   . HOH  B ?   892 .   -14.5585     8.0393    40.2856  0.0  0.0  ?  ?  ?  ?  ?  .    892  HOH B   H1     1
+ATOM   2738 H   H2   . HOH  B ?   892 .   -14.5209     6.5759    39.8997  0.0  0.0  ?  ?  ?  ?  ?  .    892  HOH B   H2     1
+ATOM   2739 O   O    . HOH  B ?   893 .   -12.2597    12.3883    39.6056  0.0  0.0  ?  ?  ?  ?  ?  .    893  HOH B    O     1
+ATOM   2740 H   H1   . HOH  B ?   893 .   -11.9041    13.2731    39.5227  0.0  0.0  ?  ?  ?  ?  ?  .    893  HOH B   H1     1
+ATOM   2741 H   H2   . HOH  B ?   893 .   -11.5573    11.8172    39.2947  0.0  0.0  ?  ?  ?  ?  ?  .    893  HOH B   H2     1
+ATOM   2742 O   O    . HOH  B ?   894 .   -16.2744     3.2332    39.4593  0.0  0.0  ?  ?  ?  ?  ?  .    894  HOH B    O     1
+ATOM   2743 H   H1   . HOH  B ?   894 .   -15.9465     4.0094    39.0052  0.0  0.0  ?  ?  ?  ?  ?  .    894  HOH B   H1     1
+ATOM   2744 H   H2   . HOH  B ?   894 .   -15.6171     3.0528    40.1314  0.0  0.0  ?  ?  ?  ?  ?  .    894  HOH B   H2     1
+ATOM   2745 O   O    . HOH  B ?   895 .    -9.3525    18.4825    38.0897  0.0  0.0  ?  ?  ?  ?  ?  .    895  HOH B    O     1
+ATOM   2746 H   H1   . HOH  B ?   895 .    -9.3334    18.0003    37.2631  0.0  0.0  ?  ?  ?  ?  ?  .    895  HOH B   H1     1
+ATOM   2747 H   H2   . HOH  B ?   895 .   -10.0875    19.0887    37.9971  0.0  0.0  ?  ?  ?  ?  ?  .    895  HOH B   H2     1
+ATOM   2748 O   O    . HOH  B ?   896 .   -19.2333     6.6839    40.9710  0.0  0.0  ?  ?  ?  ?  ?  .    896  HOH B    O     1
+ATOM   2749 H   H1   . HOH  B ?   896 .   -18.6599     6.5951    41.7324  0.0  0.0  ?  ?  ?  ?  ?  .    896  HOH B   H1     1
+ATOM   2750 H   H2   . HOH  B ?   896 .   -18.6364     6.7149    40.2234  0.0  0.0  ?  ?  ?  ?  ?  .    896  HOH B   H2     1
+ATOM   2751 O   O    . HOH  B ?   897 .   -10.5580    10.6594    38.3099  0.0  0.0  ?  ?  ?  ?  ?  .    897  HOH B    O     1
+ATOM   2752 H   H1   . HOH  B ?   897 .   -11.1388     9.9881    37.9517  0.0  0.0  ?  ?  ?  ?  ?  .    897  HOH B   H1     1
+ATOM   2753 H   H2   . HOH  B ?   897 .   -10.5204    11.3319    37.6299  0.0  0.0  ?  ?  ?  ?  ?  .    897  HOH B   H2     1
+ATOM   2754 O   O    . HOH  B ?   898 .   -18.7360     3.4148    37.9850  0.0  0.0  ?  ?  ?  ?  ?  .    898  HOH B    O     1
+ATOM   2755 H   H1   . HOH  B ?   898 .   -19.3602     3.6819    38.6597  0.0  0.0  ?  ?  ?  ?  ?  .    898  HOH B   H1     1
+ATOM   2756 H   H2   . HOH  B ?   898 .   -17.9253     3.2411    38.4633  0.0  0.0  ?  ?  ?  ?  ?  .    898  HOH B   H2     1
+ATOM   2757 O   O    . HOH  B ?   899 .     0.5805    -7.2286    38.3229  0.0  0.0  ?  ?  ?  ?  ?  .    899  HOH B    O     1
+ATOM   2758 H   H1   . HOH  B ?   899 .     0.6422    -7.9883    37.7439  0.0  0.0  ?  ?  ?  ?  ?  .    899  HOH B   H1     1
+ATOM   2759 H   H2   . HOH  B ?   899 .    -0.0864    -7.4702    38.9656  0.0  0.0  ?  ?  ?  ?  ?  .    899  HOH B   H2     1
+ATOM   2760 O   O    . HOH  B ?   900 .    -9.6120     7.1651    38.9683  0.0  0.0  ?  ?  ?  ?  ?  .    900  HOH B    O     1
+ATOM   2761 H   H1   . HOH  B ?   900 .   -10.3559     7.4755    39.4844  0.0  0.0  ?  ?  ?  ?  ?  .    900  HOH B   H1     1
+ATOM   2762 H   H2   . HOH  B ?   900 .    -8.9117     7.0389    39.6085  0.0  0.0  ?  ?  ?  ?  ?  .    900  HOH B   H2     1
+ATOM   2763 O   O    . HOH  B ?   901 .    -5.6121   -10.8199    38.3468  0.0  0.0  ?  ?  ?  ?  ?  .    901  HOH B    O     1
+ATOM   2764 H   H1   . HOH  B ?   901 .    -5.7018   -10.7341    37.3977  0.0  0.0  ?  ?  ?  ?  ?  .    901  HOH B   H1     1
+ATOM   2765 H   H2   . HOH  B ?   901 .    -5.5204    -9.9206    38.6615  0.0  0.0  ?  ?  ?  ?  ?  .    901  HOH B   H2     1
+ATOM   2766 O   O    . HOH  B ?   902 .   -18.0067   -10.3490    41.6565  0.0  0.0  ?  ?  ?  ?  ?  .    902  HOH B    O     1
+ATOM   2767 H   H1   . HOH  B ?   902 .   -17.3203   -10.4516    40.9973  0.0  0.0  ?  ?  ?  ?  ?  .    902  HOH B   H1     1
+ATOM   2768 H   H2   . HOH  B ?   902 .   -18.4391    -9.5266    41.4267  0.0  0.0  ?  ?  ?  ?  ?  .    902  HOH B   H2     1
+ATOM   2769 O   O    . HOH  B ?   903 .    -3.3011     1.3276    38.1953  0.0  0.0  ?  ?  ?  ?  ?  .    903  HOH B    O     1
+ATOM   2770 H   H1   . HOH  B ?   903 .    -3.6335     2.2050    38.0059  0.0  0.0  ?  ?  ?  ?  ?  .    903  HOH B   H1     1
+ATOM   2771 H   H2   . HOH  B ?   903 .    -3.7555     1.0665    38.9964  0.0  0.0  ?  ?  ?  ?  ?  .    903  HOH B   H2     1
+ATOM   2772 O   O    . HOH  B ?   904 .     4.7756     3.1477    37.8464  0.0  0.0  ?  ?  ?  ?  ?  .    904  HOH B    O     1
+ATOM   2773 H   H1   . HOH  B ?   904 .     4.3336     2.4000    37.4442  0.0  0.0  ?  ?  ?  ?  ?  .    904  HOH B   H1     1
+ATOM   2774 H   H2   . HOH  B ?   904 .     4.5079     3.8983    37.3162  0.0  0.0  ?  ?  ?  ?  ?  .    904  HOH B   H2     1
+ATOM   2775 O   O    . HOH  B ?   905 .    -2.2859    16.8742    39.1833  0.0  0.0  ?  ?  ?  ?  ?  .    905  HOH B    O     1
+ATOM   2776 H   H1   . HOH  B ?   905 .    -1.9956    17.3045    39.9876  0.0  0.0  ?  ?  ?  ?  ?  .    905  HOH B   H1     1
+ATOM   2777 H   H2   . HOH  B ?   905 .    -3.1745    17.2014    39.0434  0.0  0.0  ?  ?  ?  ?  ?  .    905  HOH B   H2     1
+ATOM   2778 O   O    . HOH  B ?   906 .   -12.5771    -7.9203    38.2825  0.0  0.0  ?  ?  ?  ?  ?  .    906  HOH B    O     1
+ATOM   2779 H   H1   . HOH  B ?   906 .   -12.2991    -7.1150    38.7189  0.0  0.0  ?  ?  ?  ?  ?  .    906  HOH B   H1     1
+ATOM   2780 H   H2   . HOH  B ?   906 .   -13.5146    -7.9813    38.4660  0.0  0.0  ?  ?  ?  ?  ?  .    906  HOH B   H2     1
+ATOM   2781 O   O    . HOH  B ?   907 .    -9.9160    18.4161    40.8020  0.0  0.0  ?  ?  ?  ?  ?  .    907  HOH B    O     1
+ATOM   2782 H   H1   . HOH  B ?   907 .    -9.9442    19.3717    40.7553  0.0  0.0  ?  ?  ?  ?  ?  .    907  HOH B   H1     1
+ATOM   2783 H   H2   . HOH  B ?   907 .    -9.5369    18.1459    39.9657  0.0  0.0  ?  ?  ?  ?  ?  .    907  HOH B   H2     1
+ATOM   2784 O   O    . HOH  B ?   908 .   -18.8723    15.2664    37.2997  0.0  0.0  ?  ?  ?  ?  ?  .    908  HOH B    O     1
+ATOM   2785 H   H1   . HOH  B ?   908 .   -18.3866    15.6773    36.5845  0.0  0.0  ?  ?  ?  ?  ?  .    908  HOH B   H1     1
+ATOM   2786 H   H2   . HOH  B ?   908 .   -18.8726    14.3337    37.0848  0.0  0.0  ?  ?  ?  ?  ?  .    908  HOH B   H2     1
+ATOM   2787 O   O    . HOH  B ?   909 .   -17.3689    -4.8566    39.5350  0.0  0.0  ?  ?  ?  ?  ?  .    909  HOH B    O     1
+ATOM   2788 H   H1   . HOH  B ?   909 .   -16.8077    -4.4044    38.9052  0.0  0.0  ?  ?  ?  ?  ?  .    909  HOH B   H1     1
+ATOM   2789 H   H2   . HOH  B ?   909 .   -16.7921    -5.4939    39.9561  0.0  0.0  ?  ?  ?  ?  ?  .    909  HOH B   H2     1
+ATOM   2790 O   O    . HOH  B ?   910 .    -3.6132    12.2979    37.7310  0.0  0.0  ?  ?  ?  ?  ?  .    910  HOH B    O     1
+ATOM   2791 H   H1   . HOH  B ?   910 .    -2.9762    13.0043    37.8384  0.0  0.0  ?  ?  ?  ?  ?  .    910  HOH B   H1     1
+ATOM   2792 H   H2   . HOH  B ?   910 .    -4.0980    12.5304    36.9390  0.0  0.0  ?  ?  ?  ?  ?  .    910  HOH B   H2     1
+ATOM   2793 O   O    . HOH  B ?   911 .   -15.4614    15.6010    39.0088  0.0  0.0  ?  ?  ?  ?  ?  .    911  HOH B    O     1
+ATOM   2794 H   H1   . HOH  B ?   911 .   -14.8963    15.2813    39.7122  0.0  0.0  ?  ?  ?  ?  ?  .    911  HOH B   H1     1
+ATOM   2795 H   H2   . HOH  B ?   911 .   -16.0632    16.2070    39.4411  0.0  0.0  ?  ?  ?  ?  ?  .    911  HOH B   H2     1
+ATOM   2796 O   O    . HOH  B ?   912 .   -14.8625     9.3119    38.8810  0.0  0.0  ?  ?  ?  ?  ?  .    912  HOH B    O     1
+ATOM   2797 H   H1   . HOH  B ?   912 .   -15.6192     9.0976    38.3354  0.0  0.0  ?  ?  ?  ?  ?  .    912  HOH B   H1     1
+ATOM   2798 H   H2   . HOH  B ?   912 .   -14.6264    10.2033    38.6245  0.0  0.0  ?  ?  ?  ?  ?  .    912  HOH B   H2     1
+ATOM   2799 O   O    . HOH  B ?   913 .   -11.5582    15.1126    39.6559  0.0  0.0  ?  ?  ?  ?  ?  .    913  HOH B    O     1
+ATOM   2800 H   H1   . HOH  B ?   913 .   -11.6529    16.0323    39.4081  0.0  0.0  ?  ?  ?  ?  ?  .    913  HOH B   H1     1
+ATOM   2801 H   H2   . HOH  B ?   913 .   -12.2770    14.9537    40.2677  0.0  0.0  ?  ?  ?  ?  ?  .    913  HOH B   H2     1
+ATOM   2802 O   O    . HOH  B ?   914 .   -18.3613    10.8356    38.7422  0.0  0.0  ?  ?  ?  ?  ?  .    914  HOH B    O     1
+ATOM   2803 H   H1   . HOH  B ?   914 .   -17.7610    11.3101    39.3172  0.0  0.0  ?  ?  ?  ?  ?  .    914  HOH B   H1     1
+ATOM   2804 H   H2   . HOH  B ?   914 .   -18.9362    10.3561    39.3387  0.0  0.0  ?  ?  ?  ?  ?  .    914  HOH B   H2     1
+ATOM   2805 O   O    . HOH  B ?   915 .     6.6656    11.7809    39.5750  0.0  0.0  ?  ?  ?  ?  ?  .    915  HOH B    O     1
+ATOM   2806 H   H1   . HOH  B ?   915 .     7.3669    11.7022    38.9283  0.0  0.0  ?  ?  ?  ?  ?  .    915  HOH B   H1     1
+ATOM   2807 H   H2   . HOH  B ?   915 .     6.0208    12.3546    39.1611  0.0  0.0  ?  ?  ?  ?  ?  .    915  HOH B   H2     1
+ATOM   2808 O   O    . HOH  B ?   916 .    -1.7109    -2.7693    38.0278  0.0  0.0  ?  ?  ?  ?  ?  .    916  HOH B    O     1
+ATOM   2809 H   H1   . HOH  B ?   916 .    -1.0985    -2.4477    38.6894  0.0  0.0  ?  ?  ?  ?  ?  .    916  HOH B   H1     1
+ATOM   2810 H   H2   . HOH  B ?   916 .    -1.9329    -1.9955    37.5099  0.0  0.0  ?  ?  ?  ?  ?  .    916  HOH B   H2     1
+ATOM   2811 O   O    . HOH  B ?   917 .    -6.2895     9.5526    39.8549  0.0  0.0  ?  ?  ?  ?  ?  .    917  HOH B    O     1
+ATOM   2812 H   H1   . HOH  B ?   917 .    -6.4635     9.6251    38.9165  0.0  0.0  ?  ?  ?  ?  ?  .    917  HOH B   H1     1
+ATOM   2813 H   H2   . HOH  B ?   917 .    -5.9391     8.6689    39.9665  0.0  0.0  ?  ?  ?  ?  ?  .    917  HOH B   H2     1
+ATOM   2814 O   O    . HOH  B ?   918 .    -4.8378    18.0302    38.9946  0.0  0.0  ?  ?  ?  ?  ?  .    918  HOH B    O     1
+ATOM   2815 H   H1   . HOH  B ?   918 .    -5.2760    17.1807    39.0450  0.0  0.0  ?  ?  ?  ?  ?  .    918  HOH B   H1     1
+ATOM   2816 H   H2   . HOH  B ?   918 .    -5.5451    18.6563    38.8395  0.0  0.0  ?  ?  ?  ?  ?  .    918  HOH B   H2     1
+ATOM   2817 O   O    . HOH  B ?   919 .   -10.9551   -10.0366    38.8169  0.0  0.0  ?  ?  ?  ?  ?  .    919  HOH B    O     1
+ATOM   2818 H   H1   . HOH  B ?   919 .   -11.5750   -10.7498    38.9700  0.0  0.0  ?  ?  ?  ?  ?  .    919  HOH B   H1     1
+ATOM   2819 H   H2   . HOH  B ?   919 .   -11.5044    -9.2848    38.5949  0.0  0.0  ?  ?  ?  ?  ?  .    919  HOH B   H2     1
+ATOM   2820 O   O    . HOH  B ?   920 .    -0.5181     1.0992    37.9698  0.0  0.0  ?  ?  ?  ?  ?  .    920  HOH B    O     1
+ATOM   2821 H   H1   . HOH  B ?   920 .    -1.3754     1.2736    38.3582  0.0  0.0  ?  ?  ?  ?  ?  .    920  HOH B   H1     1
+ATOM   2822 H   H2   . HOH  B ?   920 .    -0.6345     0.2795    37.4894  0.0  0.0  ?  ?  ?  ?  ?  .    920  HOH B   H2     1
+ATOM   2823 O   O    . HOH  B ?   921 .    -3.8463    -4.3816    37.7164  0.0  0.0  ?  ?  ?  ?  ?  .    921  HOH B    O     1
+ATOM   2824 H   H1   . HOH  B ?   921 .    -4.3405    -4.3346    38.5349  0.0  0.0  ?  ?  ?  ?  ?  .    921  HOH B   H1     1
+ATOM   2825 H   H2   . HOH  B ?   921 .    -3.0713    -3.8420    37.8726  0.0  0.0  ?  ?  ?  ?  ?  .    921  HOH B   H2     1
+ATOM   2826 O   O    . HOH  B ?   922 .    11.1835   -11.9254    40.9079  0.0  0.0  ?  ?  ?  ?  ?  .    922  HOH B    O     1
+ATOM   2827 H   H1   . HOH  B ?   922 .    11.5989   -11.1634    41.3116  0.0  0.0  ?  ?  ?  ?  ?  .    922  HOH B   H1     1
+ATOM   2828 H   H2   . HOH  B ?   922 .    11.0103   -11.6548    40.0062  0.0  0.0  ?  ?  ?  ?  ?  .    922  HOH B   H2     1
+ATOM   2829 O   O    . HOH  B ?   923 .   -20.3110    -7.4493    38.7042  0.0  0.0  ?  ?  ?  ?  ?  .    923  HOH B    O     1
+ATOM   2830 H   H1   . HOH  B ?   923 .   -20.2453    -6.5141    38.5110  0.0  0.0  ?  ?  ?  ?  ?  .    923  HOH B   H1     1
+ATOM   2831 H   H2   . HOH  B ?   923 .   -21.0386    -7.7557    38.1629  0.0  0.0  ?  ?  ?  ?  ?  .    923  HOH B   H2     1
+ATOM   2832 O   O    . HOH  B ?   924 .     0.7682     7.8545    38.8541  0.0  0.0  ?  ?  ?  ?  ?  .    924  HOH B    O     1
+ATOM   2833 H   H1   . HOH  B ?   924 .     1.6842     7.5768    38.8550  0.0  0.0  ?  ?  ?  ?  ?  .    924  HOH B   H1     1
+ATOM   2834 H   H2   . HOH  B ?   924 .     0.7540     8.6368    39.4056  0.0  0.0  ?  ?  ?  ?  ?  .    924  HOH B   H2     1
+ATOM   2835 O   O    . HOH  B ?   925 .    -8.4042    -7.9481    36.6819  0.0  0.0  ?  ?  ?  ?  ?  .    925  HOH B    O     1
+ATOM   2836 H   H1   . HOH  B ?   925 .    -8.8679    -7.1213    36.5491  0.0  0.0  ?  ?  ?  ?  ?  .    925  HOH B   H1     1
+ATOM   2837 H   H2   . HOH  B ?   925 .    -7.4969    -7.7551    36.4456  0.0  0.0  ?  ?  ?  ?  ?  .    925  HOH B   H2     1
+ATOM   2838 O   O    . HOH  B ?   926 .   -15.2805    -8.1556    38.9504  0.0  0.0  ?  ?  ?  ?  ?  .    926  HOH B    O     1
+ATOM   2839 H   H1   . HOH  B ?   926 .   -15.4536    -7.5327    39.6563  0.0  0.0  ?  ?  ?  ?  ?  .    926  HOH B   H1     1
+ATOM   2840 H   H2   . HOH  B ?   926 .   -16.1005    -8.1945    38.4581  0.0  0.0  ?  ?  ?  ?  ?  .    926  HOH B   H2     1
+ATOM   2841 O   O    . HOH  B ?   927 .    -4.2821     3.7482    37.3127  0.0  0.0  ?  ?  ?  ?  ?  .    927  HOH B    O     1
+ATOM   2842 H   H1   . HOH  B ?   927 .    -5.2375     3.6902    37.3043  0.0  0.0  ?  ?  ?  ?  ?  .    927  HOH B   H1     1
+ATOM   2843 H   H2   . HOH  B ?   927 .    -4.0187     3.4983    36.4270  0.0  0.0  ?  ?  ?  ?  ?  .    927  HOH B   H2     1
+ATOM   2844 O   O    . HOH  B ?   928 .     4.3931    -1.5287    37.5083  0.0  0.0  ?  ?  ?  ?  ?  .    928  HOH B    O     1
+ATOM   2845 H   H1   . HOH  B ?   928 .     5.0325    -1.0136    37.0164  0.0  0.0  ?  ?  ?  ?  ?  .    928  HOH B   H1     1
+ATOM   2846 H   H2   . HOH  B ?   928 .     4.8704    -2.3156    37.7715  0.0  0.0  ?  ?  ?  ?  ?  .    928  HOH B   H2     1
+ATOM   2847 O   O    . HOH  B ?   929 .     8.0282     1.7389    40.5696  0.0  0.0  ?  ?  ?  ?  ?  .    929  HOH B    O     1
+ATOM   2848 H   H1   . HOH  B ?   929 .     7.3633     1.8448    41.2500  0.0  0.0  ?  ?  ?  ?  ?  .    929  HOH B   H1     1
+ATOM   2849 H   H2   . HOH  B ?   929 .     7.8511     2.4458    39.9490  0.0  0.0  ?  ?  ?  ?  ?  .    929  HOH B   H2     1
+ATOM   2850 O   O    . HOH  B ?   930 .     7.3776     3.4751    38.6647  0.0  0.0  ?  ?  ?  ?  ?  .    930  HOH B    O     1
+ATOM   2851 H   H1   . HOH  B ?   930 .     6.4869     3.3626    38.3326  0.0  0.0  ?  ?  ?  ?  ?  .    930  HOH B   H1     1
+ATOM   2852 H   H2   . HOH  B ?   930 .     7.8570     3.8708    37.9368  0.0  0.0  ?  ?  ?  ?  ?  .    930  HOH B   H2     1
+ATOM   2853 O   O    . HOH  B ?   931 .   -15.1415    -1.0754    38.3188  0.0  0.0  ?  ?  ?  ?  ?  .    931  HOH B    O     1
+ATOM   2854 H   H1   . HOH  B ?   931 .   -15.8573    -0.5239    38.6346  0.0  0.0  ?  ?  ?  ?  ?  .    931  HOH B   H1     1
+ATOM   2855 H   H2   . HOH  B ?   931 .   -14.4564    -0.9816    38.9806  0.0  0.0  ?  ?  ?  ?  ?  .    931  HOH B   H2     1
+ATOM   2856 O   O    . HOH  B ?   932 .    -3.6742     6.3085    38.1742  0.0  0.0  ?  ?  ?  ?  ?  .    932  HOH B    O     1
+ATOM   2857 H   H1   . HOH  B ?   932 .    -3.8089     5.3899    37.9414  0.0  0.0  ?  ?  ?  ?  ?  .    932  HOH B   H1     1
+ATOM   2858 H   H2   . HOH  B ?   932 .    -3.3202     6.7080    37.3796  0.0  0.0  ?  ?  ?  ?  ?  .    932  HOH B   H2     1
+ATOM   2859 O   O    . HOH  B ?   933 .   -11.6177     8.0503    40.6880  0.0  0.0  ?  ?  ?  ?  ?  .    933  HOH B    O     1
+ATOM   2860 H   H1   . HOH  B ?   933 .   -11.3926     8.5492    41.4734  0.0  0.0  ?  ?  ?  ?  ?  .    933  HOH B   H1     1
+ATOM   2861 H   H2   . HOH  B ?   933 .   -12.4767     7.6744    40.8805  0.0  0.0  ?  ?  ?  ?  ?  .    933  HOH B   H2     1
+ATOM   2862 O   O    . HOH  B ?   934 .   -19.6190     0.4980    40.3142  0.0  0.0  ?  ?  ?  ?  ?  .    934  HOH B    O     1
+ATOM   2863 H   H1   . HOH  B ?   934 .   -20.4543     0.9016    40.0783  0.0  0.0  ?  ?  ?  ?  ?  .    934  HOH B   H1     1
+ATOM   2864 H   H2   . HOH  B ?   934 .   -19.7535     0.1702    41.2034  0.0  0.0  ?  ?  ?  ?  ?  .    934  HOH B   H2     1
+ATOM   2865 O   O    . HOH  B ?   935 .     2.3064    -2.9294    41.2190  0.0  0.0  ?  ?  ?  ?  ?  .    935  HOH B    O     1
+ATOM   2866 H   H1   . HOH  B ?   935 .     2.5955    -2.0853    40.8723  0.0  0.0  ?  ?  ?  ?  ?  .    935  HOH B   H1     1
+ATOM   2867 H   H2   . HOH  B ?   935 .     3.0321    -3.2242    41.7691  0.0  0.0  ?  ?  ?  ?  ?  .    935  HOH B   H2     1
+ATOM   2868 O   O    . HOH  B ?   936 .    -1.0890    -7.9871    40.3627  0.0  0.0  ?  ?  ?  ?  ?  .    936  HOH B    O     1
+ATOM   2869 H   H1   . HOH  B ?   936 .    -1.2156    -8.5856    41.0989  0.0  0.0  ?  ?  ?  ?  ?  .    936  HOH B   H1     1
+ATOM   2870 H   H2   . HOH  B ?   936 .    -1.1590    -7.1139    40.7486  0.0  0.0  ?  ?  ?  ?  ?  .    936  HOH B   H2     1
+ATOM   2871 O   O    . HOH  B ?   937 .     3.4758    -4.7812    39.4285  0.0  0.0  ?  ?  ?  ?  ?  .    937  HOH B    O     1
+ATOM   2872 H   H1   . HOH  B ?   937 .     2.9698    -4.2144    40.0107  0.0  0.0  ?  ?  ?  ?  ?  .    937  HOH B   H1     1
+ATOM   2873 H   H2   . HOH  B ?   937 .     2.9497    -4.8367    38.6307  0.0  0.0  ?  ?  ?  ?  ?  .    937  HOH B   H2     1
+ATOM   2874 O   O    . HOH  B ?   938 .    -0.2860    17.3770    37.3877  0.0  0.0  ?  ?  ?  ?  ?  .    938  HOH B    O     1
+ATOM   2875 H   H1   . HOH  B ?   938 .     0.3920    16.7604    37.6638  0.0  0.0  ?  ?  ?  ?  ?  .    938  HOH B   H1     1
+ATOM   2876 H   H2   . HOH  B ?   938 .    -0.9841    17.2715    38.0341  0.0  0.0  ?  ?  ?  ?  ?  .    938  HOH B   H2     1
+ATOM   2877 O   O    . HOH  B ?   939 .     5.7834    -3.9041    38.2406  0.0  0.0  ?  ?  ?  ?  ?  .    939  HOH B    O     1
+ATOM   2878 H   H1   . HOH  B ?   939 .     5.9603    -4.5592    37.5654  0.0  0.0  ?  ?  ?  ?  ?  .    939  HOH B   H1     1
+ATOM   2879 H   H2   . HOH  B ?   939 .     5.0286    -4.2490    38.7176  0.0  0.0  ?  ?  ?  ?  ?  .    939  HOH B   H2     1
+ATOM   2880 O   O    . HOH  B ?   940 .     4.9377     9.1101    38.2914  0.0  0.0  ?  ?  ?  ?  ?  .    940  HOH B    O     1
+ATOM   2881 H   H1   . HOH  B ?   940 .     4.7176     9.6444    37.5284  0.0  0.0  ?  ?  ?  ?  ?  .    940  HOH B   H1     1
+ATOM   2882 H   H2   . HOH  B ?   940 .     5.8519     8.8617    38.1548  0.0  0.0  ?  ?  ?  ?  ?  .    940  HOH B   H2     1
+ATOM   2883 O   O    . HOH  B ?   941 .     9.9350    -1.8957    39.1271  0.0  0.0  ?  ?  ?  ?  ?  .    941  HOH B    O     1
+ATOM   2884 H   H1   . HOH  B ?   941 .    10.7505    -2.3090    38.8438  0.0  0.0  ?  ?  ?  ?  ?  .    941  HOH B   H1     1
+ATOM   2885 H   H2   . HOH  B ?   941 .     9.3352    -2.6264    39.2773  0.0  0.0  ?  ?  ?  ?  ?  .    941  HOH B   H2     1
+ATOM   2886 O   O    . HOH  B ?   942 .     1.6837     1.9610    39.3115  0.0  0.0  ?  ?  ?  ?  ?  .    942  HOH B    O     1
+ATOM   2887 H   H1   . HOH  B ?   942 .     1.8695     2.6714    38.6974  0.0  0.0  ?  ?  ?  ?  ?  .    942  HOH B   H1     1
+ATOM   2888 H   H2   . HOH  B ?   942 .     0.8677     1.5754    38.9927  0.0  0.0  ?  ?  ?  ?  ?  .    942  HOH B   H2     1
+ATOM   2889 O   O    . HOH  B ?   943 .     8.3449    14.2304    36.3271  0.0  0.0  ?  ?  ?  ?  ?  .    943  HOH B    O     1
+ATOM   2890 H   H1   . HOH  B ?   943 .     7.7768    14.9984    36.2669  0.0  0.0  ?  ?  ?  ?  ?  .    943  HOH B   H1     1
+ATOM   2891 H   H2   . HOH  B ?   943 .     9.2330    14.5844    36.2800  0.0  0.0  ?  ?  ?  ?  ?  .    943  HOH B   H2     1
+ATOM   2892 O   O    . HOH  B ?   944 .     8.7102    17.2376    39.4980  0.0  0.0  ?  ?  ?  ?  ?  .    944  HOH B    O     1
+ATOM   2893 H   H1   . HOH  B ?   944 .     8.9250    16.4259    39.9576  0.0  0.0  ?  ?  ?  ?  ?  .    944  HOH B   H1     1
+ATOM   2894 H   H2   . HOH  B ?   944 .     9.4824    17.4221    38.9632  0.0  0.0  ?  ?  ?  ?  ?  .    944  HOH B   H2     1
+ATOM   2895 O   O    . HOH  B ?   945 .     1.8244    12.9156    38.5738  0.0  0.0  ?  ?  ?  ?  ?  .    945  HOH B    O     1
+ATOM   2896 H   H1   . HOH  B ?   945 .     1.1988    12.7282    39.2737  0.0  0.0  ?  ?  ?  ?  ?  .    945  HOH B   H1     1
+ATOM   2897 H   H2   . HOH  B ?   945 .     1.7364    12.1785    37.9696  0.0  0.0  ?  ?  ?  ?  ?  .    945  HOH B   H2     1
+ATOM   2898 O   O    . HOH  B ?   946 .   -19.2527    -7.8860    41.2118  0.0  0.0  ?  ?  ?  ?  ?  .    946  HOH B    O     1
+ATOM   2899 H   H1   . HOH  B ?   946 .   -19.7272    -7.8491    40.3813  0.0  0.0  ?  ?  ?  ?  ?  .    946  HOH B   H1     1
+ATOM   2900 H   H2   . HOH  B ?   946 .   -19.0153    -6.9766    41.3931  0.0  0.0  ?  ?  ?  ?  ?  .    946  HOH B   H2     1
+ATOM   2901 O   O    . HOH  B ?   947 .     6.1807    17.2520    38.4953  0.0  0.0  ?  ?  ?  ?  ?  .    947  HOH B    O     1
+ATOM   2902 H   H1   . HOH  B ?   947 .     7.0674    17.3175    38.8498  0.0  0.0  ?  ?  ?  ?  ?  .    947  HOH B   H1     1
+ATOM   2903 H   H2   . HOH  B ?   947 .     5.7070    17.9799    38.8977  0.0  0.0  ?  ?  ?  ?  ?  .    947  HOH B   H2     1
+ATOM   2904 O   O    . HOH  B ?   948 .     3.3341     6.9430    38.7103  0.0  0.0  ?  ?  ?  ?  ?  .    948  HOH B    O     1
+ATOM   2905 H   H1   . HOH  B ?   948 .     3.9289     7.6929    38.7171  0.0  0.0  ?  ?  ?  ?  ?  .    948  HOH B   H1     1
+ATOM   2906 H   H2   . HOH  B ?   948 .     3.6905     6.3480    39.3701  0.0  0.0  ?  ?  ?  ?  ?  .    948  HOH B   H2     1
+ATOM   2907 O   O    . HOH  B ?   949 .     7.3499    -7.8540    38.0861  0.0  0.0  ?  ?  ?  ?  ?  .    949  HOH B    O     1
+ATOM   2908 H   H1   . HOH  B ?   949 .     6.6230    -8.3833    38.4142  0.0  0.0  ?  ?  ?  ?  ?  .    949  HOH B   H1     1
+ATOM   2909 H   H2   . HOH  B ?   949 .     6.9300    -7.1007    37.6708  0.0  0.0  ?  ?  ?  ?  ?  .    949  HOH B   H2     1
+ATOM   2910 O   O    . HOH  B ?   950 .   -15.7466    -3.6321    37.6441  0.0  0.0  ?  ?  ?  ?  ?  .    950  HOH B    O     1
+ATOM   2911 H   H1   . HOH  B ?   950 .   -15.5761    -2.7309    37.9181  0.0  0.0  ?  ?  ?  ?  ?  .    950  HOH B   H1     1
+ATOM   2912 H   H2   . HOH  B ?   950 .   -14.9305    -3.9163    37.2325  0.0  0.0  ?  ?  ?  ?  ?  .    950  HOH B   H2     1
+ATOM   2913 O   O    . HOH  B ?   951 .    -1.6891    14.2483    38.3142  0.0  0.0  ?  ?  ?  ?  ?  .    951  HOH B    O     1
+ATOM   2914 H   H1   . HOH  B ?   951 .    -1.8877    15.1325    38.6224  0.0  0.0  ?  ?  ?  ?  ?  .    951  HOH B   H1     1
+ATOM   2915 H   H2   . HOH  B ?   951 .    -1.2209    14.3809    37.4899  0.0  0.0  ?  ?  ?  ?  ?  .    951  HOH B   H2     1
+ATOM   2916 O   O    . HOH  B ?   952 .     2.3054     3.0162    41.7484  0.0  0.0  ?  ?  ?  ?  ?  .    952  HOH B    O     1
+ATOM   2917 H   H1   . HOH  B ?   952 .     1.6214     3.6454    41.9773  0.0  0.0  ?  ?  ?  ?  ?  .    952  HOH B   H1     1
+ATOM   2918 H   H2   . HOH  B ?   952 .     2.0064     2.6246    40.9278  0.0  0.0  ?  ?  ?  ?  ?  .    952  HOH B   H2     1
+ATOM   2919 O   O    . HOH  B ?   953 .    -0.3777    12.7534    40.3540  0.0  0.0  ?  ?  ?  ?  ?  .    953  HOH B    O     1
+ATOM   2920 H   H1   . HOH  B ?   953 .    -0.9131    13.1920    39.6927  0.0  0.0  ?  ?  ?  ?  ?  .    953  HOH B   H1     1
+ATOM   2921 H   H2   . HOH  B ?   953 .    -0.2981    13.3934    41.0613  0.0  0.0  ?  ?  ?  ?  ?  .    953  HOH B   H2     1
+ATOM   2922 O   O    . HOH  B ?   954 .   -17.0714    17.3944    40.3687  0.0  0.0  ?  ?  ?  ?  ?  .    954  HOH B    O     1
+ATOM   2923 H   H1   . HOH  B ?   954 .   -17.6669    17.6079    39.6503  0.0  0.0  ?  ?  ?  ?  ?  .    954  HOH B   H1     1
+ATOM   2924 H   H2   . HOH  B ?   954 .   -16.9000    18.2337    40.7958  0.0  0.0  ?  ?  ?  ?  ?  .    954  HOH B   H2     1
+ATOM   2925 O   O    . HOH  B ?   955 .     0.7677    16.6918    40.8764  0.0  0.0  ?  ?  ?  ?  ?  .    955  HOH B    O     1
+ATOM   2926 H   H1   . HOH  B ?   955 .     1.0826    16.3791    40.0283  0.0  0.0  ?  ?  ?  ?  ?  .    955  HOH B   H1     1
+ATOM   2927 H   H2   . HOH  B ?   955 .     1.3337    17.4355    41.0833  0.0  0.0  ?  ?  ?  ?  ?  .    955  HOH B   H2     1
+ATOM   2928 O   O    . HOH  B ?   956 .     4.5424    10.4768    40.7287  0.0  0.0  ?  ?  ?  ?  ?  .    956  HOH B    O     1
+ATOM   2929 H   H1   . HOH  B ?   956 .     5.3215    11.0024    40.5468  0.0  0.0  ?  ?  ?  ?  ?  .    956  HOH B   H1     1
+ATOM   2930 H   H2   . HOH  B ?   956 .     4.4043     9.9681    39.9297  0.0  0.0  ?  ?  ?  ?  ?  .    956  HOH B   H2     1
+ATOM   2931 O   O    . HOH  B ?   957 .     4.1661     4.6856    40.1157  0.0  0.0  ?  ?  ?  ?  ?  .    957  HOH B    O     1
+ATOM   2932 H   H1   . HOH  B ?   957 .     4.4072     4.0350    39.4563  0.0  0.0  ?  ?  ?  ?  ?  .    957  HOH B   H1     1
+ATOM   2933 H   H2   . HOH  B ?   957 .     3.5852     4.2164    40.7146  0.0  0.0  ?  ?  ?  ?  ?  .    957  HOH B   H2     1
+ATOM   2934 O   O    . HOH  B ?   958 .     4.9771    -9.0532    38.6530  0.0  0.0  ?  ?  ?  ?  ?  .    958  HOH B    O     1
+ATOM   2935 H   H1   . HOH  B ?   958 .     4.2648    -8.5238    39.0117  0.0  0.0  ?  ?  ?  ?  ?  .    958  HOH B   H1     1
+ATOM   2936 H   H2   . HOH  B ?   958 .     4.6459    -9.3612    37.8094  0.0  0.0  ?  ?  ?  ?  ?  .    958  HOH B   H2     1
+ATOM   2937 O   O    . HOH  B ?   959 .     4.6360    19.1151    39.8808  0.0  0.0  ?  ?  ?  ?  ?  .    959  HOH B    O     1
+ATOM   2938 H   H1   . HOH  B ?   959 .     3.7070    19.1064    40.1113  0.0  0.0  ?  ?  ?  ?  ?  .    959  HOH B   H1     1
+ATOM   2939 H   H2   . HOH  B ?   959 .     5.0839    18.8357    40.6792  0.0  0.0  ?  ?  ?  ?  ?  .    959  HOH B   H2     1
+ATOM   2940 O   O    . HOH  B ?   960 .     8.8276    11.9387    37.7029  0.0  0.0  ?  ?  ?  ?  ?  .    960  HOH B    O     1
+ATOM   2941 H   H1   . HOH  B ?   960 .     9.4861    12.1419    38.3673  0.0  0.0  ?  ?  ?  ?  ?  .    960  HOH B   H1     1
+ATOM   2942 H   H2   . HOH  B ?   960 .     8.6340    12.7809    37.2913  0.0  0.0  ?  ?  ?  ?  ?  .    960  HOH B   H2     1
+ATOM   2943 O   O    . HOH  B ?   961 .    -4.7401    11.8378    40.1906  0.0  0.0  ?  ?  ?  ?  ?  .    961  HOH B    O     1
+ATOM   2944 H   H1   . HOH  B ?   961 .    -4.3732    11.9797    39.3180  0.0  0.0  ?  ?  ?  ?  ?  .    961  HOH B   H1     1
+ATOM   2945 H   H2   . HOH  B ?   961 .    -5.3189    11.0824    40.0877  0.0  0.0  ?  ?  ?  ?  ?  .    961  HOH B   H2     1
+ATOM   2946 O   O    . HOH  B ?   962 .     4.6009    13.3290    38.5575  0.0  0.0  ?  ?  ?  ?  ?  .    962  HOH B    O     1
+ATOM   2947 H   H1   . HOH  B ?   962 .     3.6904    13.1263    38.7725  0.0  0.0  ?  ?  ?  ?  ?  .    962  HOH B   H1     1
+ATOM   2948 H   H2   . HOH  B ?   962 .     4.5982    13.4703    37.6108  0.0  0.0  ?  ?  ?  ?  ?  .    962  HOH B   H2     1
+ATOM   2949 O   O    . HOH  B ?   963 .     8.8633     7.8396    39.8725  0.0  0.0  ?  ?  ?  ?  ?  .    963  HOH B    O     1
+ATOM   2950 H   H1   . HOH  B ?   963 .     9.5496     7.1954    39.6981  0.0  0.0  ?  ?  ?  ?  ?  .    963  HOH B   H1     1
+ATOM   2951 H   H2   . HOH  B ?   963 .     8.3376     7.8525    39.0727  0.0  0.0  ?  ?  ?  ?  ?  .    963  HOH B   H2     1
+ATOM   2952 O   O    . HOH  B ?   964 .     7.3914     7.9744    37.5297  0.0  0.0  ?  ?  ?  ?  ?  .    964  HOH B    O     1
+ATOM   2953 H   H1   . HOH  B ?   964 .     8.0598     8.2369    36.8968  0.0  0.0  ?  ?  ?  ?  ?  .    964  HOH B   H1     1
+ATOM   2954 H   H2   . HOH  B ?   964 .     6.9729     7.2101    37.1336  0.0  0.0  ?  ?  ?  ?  ?  .    964  HOH B   H2     1
+ATOM   2955 O   O    . HOH  B ?   965 .   -19.7742    14.9239    40.0286  0.0  0.0  ?  ?  ?  ?  ?  .    965  HOH B    O     1
+ATOM   2956 H   H1   . HOH  B ?   965 .   -19.5082    15.0038    39.1125  0.0  0.0  ?  ?  ?  ?  ?  .    965  HOH B   H1     1
+ATOM   2957 H   H2   . HOH  B ?   965 .   -20.6758    15.2449    40.0455  0.0  0.0  ?  ?  ?  ?  ?  .    965  HOH B   H2     1
+ATOM   2958 O   O    . HOH  B ?   966 .    10.3825    -1.1853    41.7333  0.0  0.0  ?  ?  ?  ?  ?  .    966  HOH B    O     1
+ATOM   2959 H   H1   . HOH  B ?   966 .    10.1640    -1.3186    40.8109  0.0  0.0  ?  ?  ?  ?  ?  .    966  HOH B   H1     1
+ATOM   2960 H   H2   . HOH  B ?   966 .    11.2447    -1.5881    41.8363  0.0  0.0  ?  ?  ?  ?  ?  .    966  HOH B   H2     1
+ATOM   2961 O   O    . HOH  B ?   967 .    -2.6995    -8.7589    38.2143  0.0  0.0  ?  ?  ?  ?  ?  .    967  HOH B    O     1
+ATOM   2962 H   H1   . HOH  B ?   967 .    -2.0965    -8.7105    38.9561  0.0  0.0  ?  ?  ?  ?  ?  .    967  HOH B   H1     1
+ATOM   2963 H   H2   . HOH  B ?   967 .    -2.4963    -9.5944    37.7939  0.0  0.0  ?  ?  ?  ?  ?  .    967  HOH B   H2     1
+ATOM   2964 O   O    . HOH  B ?   968 .     0.8596    10.2035    40.2452  0.0  0.0  ?  ?  ?  ?  ?  .    968  HOH B    O     1
+ATOM   2965 H   H1   . HOH  B ?   968 .     1.3815    10.2303    41.0471  0.0  0.0  ?  ?  ?  ?  ?  .    968  HOH B   H1     1
+ATOM   2966 H   H2   . HOH  B ?   968 .     0.3100    10.9859    40.2902  0.0  0.0  ?  ?  ?  ?  ?  .    968  HOH B   H2     1
+ATOM   2967 O   O    . HOH  B ?   969 .     1.6103    15.6812    38.4248  0.0  0.0  ?  ?  ?  ?  ?  .    969  HOH B    O     1
+ATOM   2968 H   H1   . HOH  B ?   969 .     2.4585    15.9205    38.0512  0.0  0.0  ?  ?  ?  ?  ?  .    969  HOH B   H1     1
+ATOM   2969 H   H2   . HOH  B ?   969 .     1.6256    14.7248    38.4619  0.0  0.0  ?  ?  ?  ?  ?  .    969  HOH B   H2     1
+ATOM   2970 O   O    . HOH  B ?   970 .    -2.4847     7.8097    40.2031  0.0  0.0  ?  ?  ?  ?  ?  .    970  HOH B    O     1
+ATOM   2971 H   H1   . HOH  B ?   970 .    -2.9477     7.2596    39.5712  0.0  0.0  ?  ?  ?  ?  ?  .    970  HOH B   H1     1
+ATOM   2972 H   H2   . HOH  B ?   970 .    -2.3141     8.6251    39.7318  0.0  0.0  ?  ?  ?  ?  ?  .    970  HOH B   H2     1
+ATOM   2973 O   O    . HOH  B ?   971 .   -17.8264    -8.3652    37.8242  0.0  0.0  ?  ?  ?  ?  ?  .    971  HOH B    O     1
+ATOM   2974 H   H1   . HOH  B ?   971 .   -17.8359    -7.7460    37.0943  0.0  0.0  ?  ?  ?  ?  ?  .    971  HOH B   H1     1
+ATOM   2975 H   H2   . HOH  B ?   971 .   -18.6511    -8.2072    38.2837  0.0  0.0  ?  ?  ?  ?  ?  .    971  HOH B   H2     1
+ATOM   2976 O   O    . HOH  B ?   972 .     5.6934    15.0942    40.3968  0.0  0.0  ?  ?  ?  ?  ?  .    972  HOH B    O     1
+ATOM   2977 H   H1   . HOH  B ?   972 .     5.8246    15.8442    39.8168  0.0  0.0  ?  ?  ?  ?  ?  .    972  HOH B   H1     1
+ATOM   2978 H   H2   . HOH  B ?   972 .     5.3068    14.4218    39.8359  0.0  0.0  ?  ?  ?  ?  ?  .    972  HOH B   H2     1
+ATOM   2979 O   O    . HOH  B ?   973 .   -16.9414     8.9028    37.1979  0.0  0.0  ?  ?  ?  ?  ?  .    973  HOH B    O     1
+ATOM   2980 H   H1   . HOH  B ?   973 .   -17.5752     9.5750    37.4482  0.0  0.0  ?  ?  ?  ?  ?  .    973  HOH B   H1     1
+ATOM   2981 H   H2   . HOH  B ?   973 .   -16.7352     9.0960    36.2834  0.0  0.0  ?  ?  ?  ?  ?  .    973  HOH B   H2     1
+ATOM   2982 O   O    . HOH  B ?   974 .     1.3407    -9.3680    36.7785  0.0  0.0  ?  ?  ?  ?  ?  .    974  HOH B    O     1
+ATOM   2983 H   H1   . HOH  B ?   974 .     1.1606   -10.1437    37.3096  0.0  0.0  ?  ?  ?  ?  ?  .    974  HOH B   H1     1
+ATOM   2984 H   H2   . HOH  B ?   974 .     2.2401    -9.4891    36.4742  0.0  0.0  ?  ?  ?  ?  ?  .    974  HOH B   H2     1
+ATOM   2985 O   O    . HOH  B ?   975 .   -19.8444    -4.6800    38.3035  0.0  0.0  ?  ?  ?  ?  ?  .    975  HOH B    O     1
+ATOM   2986 H   H1   . HOH  B ?   975 .   -19.5090    -4.3803    37.4586  0.0  0.0  ?  ?  ?  ?  ?  .    975  HOH B   H1     1
+ATOM   2987 H   H2   . HOH  B ?   975 .   -19.0704    -4.7315    38.8643  0.0  0.0  ?  ?  ?  ?  ?  .    975  HOH B   H2     1
+ATOM   2988 O   O    . HOH  B ?   976 .     0.4618    20.4772    27.8640  0.0  0.0  ?  ?  ?  ?  ?  .    976  HOH B    O     1
+ATOM   2989 H   H1   . HOH  B ?   976 .     0.5152    19.7724    27.2186  0.0  0.0  ?  ?  ?  ?  ?  .    976  HOH B   H1     1
+ATOM   2990 H   H2   . HOH  B ?   976 .     1.3680    20.7601    27.9859  0.0  0.0  ?  ?  ?  ?  ?  .    976  HOH B   H2     1
+ATOM   2991 O   O    . HOH  B ?   977 .   -15.7725    19.4362    23.8901  0.0  0.0  ?  ?  ?  ?  ?  .    977  HOH B    O     1
+ATOM   2992 H   H1   . HOH  B ?   977 .   -16.6564    19.7194    23.6562  0.0  0.0  ?  ?  ?  ?  ?  .    977  HOH B   H1     1
+ATOM   2993 H   H2   . HOH  B ?   977 .   -15.2930    19.4372    23.0616  0.0  0.0  ?  ?  ?  ?  ?  .    977  HOH B   H2     1
+ATOM   2994 O   O    . HOH  B ?   978 .   -10.0522    20.8029    24.9157  0.0  0.0  ?  ?  ?  ?  ?  .    978  HOH B    O     1
+ATOM   2995 H   H1   . HOH  B ?   978 .   -10.4215    21.5863    25.3233  0.0  0.0  ?  ?  ?  ?  ?  .    978  HOH B   H1     1
+ATOM   2996 H   H2   . HOH  B ?   978 .    -9.2439    20.6382    25.4012  0.0  0.0  ?  ?  ?  ?  ?  .    978  HOH B   H2     1
+ATOM   2997 O   O    . HOH  B ?   979 .    -6.3771    18.6277    15.2033  0.0  0.0  ?  ?  ?  ?  ?  .    979  HOH B    O     1
+ATOM   2998 H   H1   . HOH  B ?   979 .    -5.5721    19.1335    15.0924  0.0  0.0  ?  ?  ?  ?  ?  .    979  HOH B   H1     1
+ATOM   2999 H   H2   . HOH  B ?   979 .    -6.3418    17.9659    14.5126  0.0  0.0  ?  ?  ?  ?  ?  .    979  HOH B   H2     1
+ATOM   3000 O   O    . HOH  B ?   980 .   -11.6824    22.6346    18.4917  0.0  0.0  ?  ?  ?  ?  ?  .    980  HOH B    O     1
+ATOM   3001 H   H1   . HOH  B ?   980 .   -11.8112    23.3683    17.8906  0.0  0.0  ?  ?  ?  ?  ?  .    980  HOH B   H1     1
+ATOM   3002 H   H2   . HOH  B ?   980 .   -11.4238    23.0435    19.3176  0.0  0.0  ?  ?  ?  ?  ?  .    980  HOH B   H2     1
+ATOM   3003 O   O    . HOH  B ?   981 .     2.3970    22.6207     9.3767  0.0  0.0  ?  ?  ?  ?  ?  .    981  HOH B    O     1
+ATOM   3004 H   H1   . HOH  B ?   981 .     1.7965    21.9060     9.1651  0.0  0.0  ?  ?  ?  ?  ?  .    981  HOH B   H1     1
+ATOM   3005 H   H2   . HOH  B ?   981 .     1.9295    23.4131     9.1125  0.0  0.0  ?  ?  ?  ?  ?  .    981  HOH B   H2     1
+ATOM   3006 O   O    . HOH  B ?   982 .   -15.0745    22.1168    20.3429  0.0  0.0  ?  ?  ?  ?  ?  .    982  HOH B    O     1
+ATOM   3007 H   H1   . HOH  B ?   982 .   -15.9273    22.5144    20.1673  0.0  0.0  ?  ?  ?  ?  ?  .    982  HOH B   H1     1
+ATOM   3008 H   H2   . HOH  B ?   982 .   -14.5285    22.8431    20.6440  0.0  0.0  ?  ?  ?  ?  ?  .    982  HOH B   H2     1
+ATOM   3009 O   O    . HOH  B ?   983 .    -4.4033    22.1477    30.3309  0.0  0.0  ?  ?  ?  ?  ?  .    983  HOH B    O     1
+ATOM   3010 H   H1   . HOH  B ?   983 .    -4.5610    23.0890    30.2578  0.0  0.0  ?  ?  ?  ?  ?  .    983  HOH B   H1     1
+ATOM   3011 H   H2   . HOH  B ?   983 .    -3.6976    21.9735    29.7081  0.0  0.0  ?  ?  ?  ?  ?  .    983  HOH B   H2     1
+ATOM   3012 O   O    . HOH  B ?   984 .   -14.4470    19.4425     9.6000  0.0  0.0  ?  ?  ?  ?  ?  .    984  HOH B    O     1
+ATOM   3013 H   H1   . HOH  B ?   984 .   -13.7482    19.2757    10.2326  0.0  0.0  ?  ?  ?  ?  ?  .    984  HOH B   H1     1
+ATOM   3014 H   H2   . HOH  B ?   984 .   -14.3620    20.3721     9.3882  0.0  0.0  ?  ?  ?  ?  ?  .    984  HOH B   H2     1
+ATOM   3015 O   O    . HOH  B ?   985 .    -9.0284    20.4837    13.4697  0.0  0.0  ?  ?  ?  ?  ?  .    985  HOH B    O     1
+ATOM   3016 H   H1   . HOH  B ?   985 .    -8.7919    20.4827    14.3973  0.0  0.0  ?  ?  ?  ?  ?  .    985  HOH B   H1     1
+ATOM   3017 H   H2   . HOH  B ?   985 .    -8.6584    19.6702    13.1269  0.0  0.0  ?  ?  ?  ?  ?  .    985  HOH B   H2     1
+ATOM   3018 O   O    . HOH  B ?   986 .    -8.2651    21.4704     9.2805  0.0  0.0  ?  ?  ?  ?  ?  .    986  HOH B    O     1
+ATOM   3019 H   H1   . HOH  B ?   986 .    -8.2095    21.8299     8.3952  0.0  0.0  ?  ?  ?  ?  ?  .    986  HOH B   H1     1
+ATOM   3020 H   H2   . HOH  B ?   986 .    -7.8969    22.1537     9.8406  0.0  0.0  ?  ?  ?  ?  ?  .    986  HOH B   H2     1
+ATOM   3021 O   O    . HOH  B ?   987 .   -18.2943    20.9196    20.1903  0.0  0.0  ?  ?  ?  ?  ?  .    987  HOH B    O     1
+ATOM   3022 H   H1   . HOH  B ?   987 .   -18.1203    20.5446    19.3270  0.0  0.0  ?  ?  ?  ?  ?  .    987  HOH B   H1     1
+ATOM   3023 H   H2   . HOH  B ?   987 .   -17.9723    21.8190    20.1306  0.0  0.0  ?  ?  ?  ?  ?  .    987  HOH B   H2     1
+ATOM   3024 O   O    . HOH  B ?   988 .   -10.9625    21.1729    16.1869  0.0  0.0  ?  ?  ?  ?  ?  .    988  HOH B    O     1
+ATOM   3025 H   H1   . HOH  B ?   988 .   -10.0677    20.8331    16.1995  0.0  0.0  ?  ?  ?  ?  ?  .    988  HOH B   H1     1
+ATOM   3026 H   H2   . HOH  B ?   988 .   -11.1156    21.4790    17.0808  0.0  0.0  ?  ?  ?  ?  ?  .    988  HOH B   H2     1
+ATOM   3027 O   O    . HOH  B ?   989 .    -3.6438    19.9589    23.9932  0.0  0.0  ?  ?  ?  ?  ?  .    989  HOH B    O     1
+ATOM   3028 H   H1   . HOH  B ?   989 .    -3.5465    20.6671    24.6297  0.0  0.0  ?  ?  ?  ?  ?  .    989  HOH B   H1     1
+ATOM   3029 H   H2   . HOH  B ?   989 .    -4.2439    19.3413    24.4112  0.0  0.0  ?  ?  ?  ?  ?  .    989  HOH B   H2     1
+ATOM   3030 O   O    . HOH  B ?   990 .   -11.9714    23.9380    15.8113  0.0  0.0  ?  ?  ?  ?  ?  .    990  HOH B    O     1
+ATOM   3031 H   H1   . HOH  B ?   990 .   -12.0974    24.3124    14.9394  0.0  0.0  ?  ?  ?  ?  ?  .    990  HOH B   H1     1
+ATOM   3032 H   H2   . HOH  B ?   990 .   -11.7698    23.0163    15.6498  0.0  0.0  ?  ?  ?  ?  ?  .    990  HOH B   H2     1
+ATOM   3033 O   O    . HOH  B ?   991 .   -11.1757    21.4912    12.1950  0.0  0.0  ?  ?  ?  ?  ?  .    991  HOH B    O     1
+ATOM   3034 H   H1   . HOH  B ?   991 .   -10.3647    21.2977    12.6651  0.0  0.0  ?  ?  ?  ?  ?  .    991  HOH B   H1     1
+ATOM   3035 H   H2   . HOH  B ?   991 .   -11.0129    21.1895    11.3013  0.0  0.0  ?  ?  ?  ?  ?  .    991  HOH B   H2     1
+ATOM   3036 O   O    . HOH  B ?   992 .     7.7227    20.9862    20.5243  0.0  0.0  ?  ?  ?  ?  ?  .    992  HOH B    O     1
+ATOM   3037 H   H1   . HOH  B ?   992 .     7.8222    20.8196    21.4617  0.0  0.0  ?  ?  ?  ?  ?  .    992  HOH B   H1     1
+ATOM   3038 H   H2   . HOH  B ?   992 .     8.6140    20.9463    20.1776  0.0  0.0  ?  ?  ?  ?  ?  .    992  HOH B   H2     1
+ATOM   3039 O   O    . HOH  B ?   993 .   -17.8869    20.6922    17.3523  0.0  0.0  ?  ?  ?  ?  ?  .    993  HOH B    O     1
+ATOM   3040 H   H1   . HOH  B ?   993 .   -17.5962    21.5719    17.1118  0.0  0.0  ?  ?  ?  ?  ?  .    993  HOH B   H1     1
+ATOM   3041 H   H2   . HOH  B ?   993 .   -18.6870    20.5566    16.8448  0.0  0.0  ?  ?  ?  ?  ?  .    993  HOH B   H2     1
+ATOM   3042 O   O    . HOH  B ?   994 .   -11.2800    19.5338    19.9987  0.0  0.0  ?  ?  ?  ?  ?  .    994  HOH B    O     1
+ATOM   3043 H   H1   . HOH  B ?   994 .   -11.7893    20.3414    19.9305  0.0  0.0  ?  ?  ?  ?  ?  .    994  HOH B   H1     1
+ATOM   3044 H   H2   . HOH  B ?   994 .   -10.6698    19.6949    20.7184  0.0  0.0  ?  ?  ?  ?  ?  .    994  HOH B   H2     1
+ATOM   3045 O   O    . HOH  B ?   995 .    -7.9656    18.1990    12.2838  0.0  0.0  ?  ?  ?  ?  ?  .    995  HOH B    O     1
+ATOM   3046 H   H1   . HOH  B ?   995 .    -7.2876    17.6487    12.6759  0.0  0.0  ?  ?  ?  ?  ?  .    995  HOH B   H1     1
+ATOM   3047 H   H2   . HOH  B ?   995 .    -7.5779    18.5118    11.4665  0.0  0.0  ?  ?  ?  ?  ?  .    995  HOH B   H2     1
+ATOM   3048 O   O    . HOH  B ?   996 .   -15.5900    19.2278    16.9392  0.0  0.0  ?  ?  ?  ?  ?  .    996  HOH B    O     1
+ATOM   3049 H   H1   . HOH  B ?   996 .   -14.9324    19.7451    17.4042  0.0  0.0  ?  ?  ?  ?  ?  .    996  HOH B   H1     1
+ATOM   3050 H   H2   . HOH  B ?   996 .   -16.4086    19.7063    17.0706  0.0  0.0  ?  ?  ?  ?  ?  .    996  HOH B   H2     1
+ATOM   3051 O   O    . HOH  B ?   997 .   -18.1876    20.3014    22.9225  0.0  0.0  ?  ?  ?  ?  ?  .    997  HOH B    O     1
+ATOM   3052 H   H1   . HOH  B ?   997 .   -18.2737    20.6110    22.0208  0.0  0.0  ?  ?  ?  ?  ?  .    997  HOH B   H1     1
+ATOM   3053 H   H2   . HOH  B ?   997 .   -18.7227    20.9065    23.4361  0.0  0.0  ?  ?  ?  ?  ?  .    997  HOH B   H2     1
+ATOM   3054 O   O    . HOH  B ?   998 .    -0.3369    19.1928    21.4713  0.0  0.0  ?  ?  ?  ?  ?  .    998  HOH B    O     1
+ATOM   3055 H   H1   . HOH  B ?   998 .     0.5729    19.1573    21.1760  0.0  0.0  ?  ?  ?  ?  ?  .    998  HOH B   H1     1
+ATOM   3056 H   H2   . HOH  B ?   998 .    -0.5886    20.1100    21.3636  0.0  0.0  ?  ?  ?  ?  ?  .    998  HOH B   H2     1
+ATOM   3057 O   O    . HOH  B ?   999 .   -13.8276    20.8336    18.2973  0.0  0.0  ?  ?  ?  ?  ?  .    999  HOH B    O     1
+ATOM   3058 H   H1   . HOH  B ?   999 .   -13.0672    21.4096    18.2170  0.0  0.0  ?  ?  ?  ?  ?  .    999  HOH B   H1     1
+ATOM   3059 H   H2   . HOH  B ?   999 .   -14.3484    21.2206    19.0011  0.0  0.0  ?  ?  ?  ?  ?  .    999  HOH B   H2     1
+ATOM   3060 O   O    . HOH  B ?  1000 .   -13.3589    23.1169    12.2660  0.0  0.0  ?  ?  ?  ?  ?  .   1000  HOH B    O     1
+ATOM   3061 H   H1   . HOH  B ?  1000 .   -12.9938    23.8557    12.7529  0.0  0.0  ?  ?  ?  ?  ?  .   1000  HOH B   H1     1
+ATOM   3062 H   H2   . HOH  B ?  1000 .   -12.6333    22.4972    12.1905  0.0  0.0  ?  ?  ?  ?  ?  .   1000  HOH B   H2     1
+ATOM   3063 O   O    . HOH  B ?  1001 .    -3.8061    21.7777    26.1730  0.0  0.0  ?  ?  ?  ?  ?  .   1001  HOH B    O     1
+ATOM   3064 H   H1   . HOH  B ?  1001 .    -3.1379    21.8163    26.8572  0.0  0.0  ?  ?  ?  ?  ?  .   1001  HOH B   H1     1
+ATOM   3065 H   H2   . HOH  B ?  1001 .    -4.5701    21.3955    26.6048  0.0  0.0  ?  ?  ?  ?  ?  .   1001  HOH B   H2     1
+ATOM   3066 O   O    . HOH  B ?  1002 .    -3.1045    23.4191    10.6216  0.0  0.0  ?  ?  ?  ?  ?  .   1002  HOH B    O     1
+ATOM   3067 H   H1   . HOH  B ?  1002 .    -2.6986    22.5943    10.8883  0.0  0.0  ?  ?  ?  ?  ?  .   1002  HOH B   H1     1
+ATOM   3068 H   H2   . HOH  B ?  1002 .    -3.1593    23.3623     9.6677  0.0  0.0  ?  ?  ?  ?  ?  .   1002  HOH B   H2     1
+ATOM   3069 O   O    . HOH  B ?  1003 .    -8.3195    20.9959    32.5744  0.0  0.0  ?  ?  ?  ?  ?  .   1003  HOH B    O     1
+ATOM   3070 H   H1   . HOH  B ?  1003 .    -8.3358    21.2911    33.4848  0.0  0.0  ?  ?  ?  ?  ?  .   1003  HOH B   H1     1
+ATOM   3071 H   H2   . HOH  B ?  1003 .    -8.9774    21.5351    32.1354  0.0  0.0  ?  ?  ?  ?  ?  .   1003  HOH B   H2     1
+ATOM   3072 O   O    . HOH  B ?  1004 .    -1.2789    21.7903    21.2788  0.0  0.0  ?  ?  ?  ?  ?  .   1004  HOH B    O     1
+ATOM   3073 H   H1   . HOH  B ?  1004 .    -0.9724    22.5824    20.8373  0.0  0.0  ?  ?  ?  ?  ?  .   1004  HOH B   H1     1
+ATOM   3074 H   H2   . HOH  B ?  1004 .    -2.2035    21.7249    21.0400  0.0  0.0  ?  ?  ?  ?  ?  .   1004  HOH B   H2     1
+ATOM   3075 O   O    . HOH  B ?  1005 .   -10.6990    20.2859     9.7750  0.0  0.0  ?  ?  ?  ?  ?  .   1005  HOH B    O     1
+ATOM   3076 H   H1   . HOH  B ?  1005 .   -11.2238    20.5165     9.0084  0.0  0.0  ?  ?  ?  ?  ?  .   1005  HOH B   H1     1
+ATOM   3077 H   H2   . HOH  B ?  1005 .    -9.8564    20.7153     9.6270  0.0  0.0  ?  ?  ?  ?  ?  .   1005  HOH B   H2     1
+ATOM   3078 O   O    . HOH  B ?  1006 .    -9.1864    19.5728    28.7956  0.0  0.0  ?  ?  ?  ?  ?  .   1006  HOH B    O     1
+ATOM   3079 H   H1   . HOH  B ?  1006 .    -8.5216    19.9876    29.3454  0.0  0.0  ?  ?  ?  ?  ?  .   1006  HOH B   H1     1
+ATOM   3080 H   H2   . HOH  B ?  1006 .    -8.8361    19.6357    27.9070  0.0  0.0  ?  ?  ?  ?  ?  .   1006  HOH B   H2     1
+ATOM   3081 O   O    . HOH  B ?  1007 .   -16.0027    20.4227    29.7839  0.0  0.0  ?  ?  ?  ?  ?  .   1007  HOH B    O     1
+ATOM   3082 H   H1   . HOH  B ?  1007 .   -15.4013    21.0888    30.1167  0.0  0.0  ?  ?  ?  ?  ?  .   1007  HOH B   H1     1
+ATOM   3083 H   H2   . HOH  B ?  1007 .   -16.8017    20.9052    29.5716  0.0  0.0  ?  ?  ?  ?  ?  .   1007  HOH B   H2     1
+ATOM   3084 O   O    . HOH  B ?  1008 .   -18.9927    19.1616    35.7281  0.0  0.0  ?  ?  ?  ?  ?  .   1008  HOH B    O     1
+ATOM   3085 H   H1   . HOH  B ?  1008 .   -19.1390    20.0430    36.0716  0.0  0.0  ?  ?  ?  ?  ?  .   1008  HOH B   H1     1
+ATOM   3086 H   H2   . HOH  B ?  1008 .   -18.9289    19.2809    34.7805  0.0  0.0  ?  ?  ?  ?  ?  .   1008  HOH B   H2     1
+ATOM   3087 O   O    . HOH  B ?  1009 .   -10.1338    22.5950    31.3150  0.0  0.0  ?  ?  ?  ?  ?  .   1009  HOH B    O     1
+ATOM   3088 H   H1   . HOH  B ?  1009 .   -10.6991    22.1916    30.6562  0.0  0.0  ?  ?  ?  ?  ?  .   1009  HOH B   H1     1
+ATOM   3089 H   H2   . HOH  B ?  1009 .    -9.7054    23.3165    30.8544  0.0  0.0  ?  ?  ?  ?  ?  .   1009  HOH B   H2     1
+ATOM   3090 O   O    . HOH  B ?  1010 .   -13.5794    21.4446    36.3458  0.0  0.0  ?  ?  ?  ?  ?  .   1010  HOH B    O     1
+ATOM   3091 H   H1   . HOH  B ?  1010 .   -14.1852    21.5977    37.0709  0.0  0.0  ?  ?  ?  ?  ?  .   1010  HOH B   H1     1
+ATOM   3092 H   H2   . HOH  B ?  1010 .   -14.1165    21.0373    35.6662  0.0  0.0  ?  ?  ?  ?  ?  .   1010  HOH B   H2     1
+ATOM   3093 O   O    . HOH  B ?  1011 .     8.1481    18.8028    34.5940  0.0  0.0  ?  ?  ?  ?  ?  .   1011  HOH B    O     1
+ATOM   3094 H   H1   . HOH  B ?  1011 .     8.6111    19.4519    35.1237  0.0  0.0  ?  ?  ?  ?  ?  .   1011  HOH B   H1     1
+ATOM   3095 H   H2   . HOH  B ?  1011 .     8.7741    18.5586    33.9124  0.0  0.0  ?  ?  ?  ?  ?  .   1011  HOH B   H2     1
+ATOM   3096 O   O    . HOH  B ?  1012 .    -2.3596    21.2312    28.5657  0.0  0.0  ?  ?  ?  ?  ?  .   1012  HOH B    O     1
+ATOM   3097 H   H1   . HOH  B ?  1012 .    -2.6312    20.3138    28.5965  0.0  0.0  ?  ?  ?  ?  ?  .   1012  HOH B   H1     1
+ATOM   3098 H   H2   . HOH  B ?  1012 .    -1.4143    21.1968    28.4187  0.0  0.0  ?  ?  ?  ?  ?  .   1012  HOH B   H2     1
+ATOM   3099 O   O    . HOH  B ?  1013 .    -6.7168    20.5074    30.3517  0.0  0.0  ?  ?  ?  ?  ?  .   1013  HOH B    O     1
+ATOM   3100 H   H1   . HOH  B ?  1013 .    -5.9532    21.0760    30.4506  0.0  0.0  ?  ?  ?  ?  ?  .   1013  HOH B   H1     1
+ATOM   3101 H   H2   . HOH  B ?  1013 .    -7.2354    20.6625    31.1411  0.0  0.0  ?  ?  ?  ?  ?  .   1013  HOH B   H2     1
+ATOM   3102 O   O    . HOH  B ?  1014 .   -12.3212    21.7519    22.0305  0.0  0.0  ?  ?  ?  ?  ?  .   1014  HOH B    O     1
+ATOM   3103 H   H1   . HOH  B ?  1014 .   -11.8609    22.5692    21.8397  0.0  0.0  ?  ?  ?  ?  ?  .   1014  HOH B   H1     1
+ATOM   3104 H   H2   . HOH  B ?  1014 .   -12.8564    21.9515    22.7986  0.0  0.0  ?  ?  ?  ?  ?  .   1014  HOH B   H2     1
+ATOM   3105 O   O    . HOH  B ?  1015 .    -4.3407    18.9236    19.3733  0.0  0.0  ?  ?  ?  ?  ?  .   1015  HOH B    O     1
+ATOM   3106 H   H1   . HOH  B ?  1015 .    -3.7635    18.3285    19.8518  0.0  0.0  ?  ?  ?  ?  ?  .   1015  HOH B   H1     1
+ATOM   3107 H   H2   . HOH  B ?  1015 .    -4.3600    19.7189    19.9057  0.0  0.0  ?  ?  ?  ?  ?  .   1015  HOH B   H2     1
+ATOM   3108 O   O    . HOH  B ?  1016 .   -16.0539    22.4769    33.0853  0.0  0.0  ?  ?  ?  ?  ?  .   1016  HOH B    O     1
+ATOM   3109 H   H1   . HOH  B ?  1016 .   -16.9528    22.2783    32.8230  0.0  0.0  ?  ?  ?  ?  ?  .   1016  HOH B   H1     1
+ATOM   3110 H   H2   . HOH  B ?  1016 .   -15.7669    21.7002    33.5655  0.0  0.0  ?  ?  ?  ?  ?  .   1016  HOH B   H2     1
+ATOM   3111 O   O    . HOH  B ?  1017 .     0.7133    18.6154    30.7477  0.0  0.0  ?  ?  ?  ?  ?  .   1017  HOH B    O     1
+ATOM   3112 H   H1   . HOH  B ?  1017 .     0.3149    19.2412    30.1428  0.0  0.0  ?  ?  ?  ?  ?  .   1017  HOH B   H1     1
+ATOM   3113 H   H2   . HOH  B ?  1017 .     0.3033    18.8034    31.5919  0.0  0.0  ?  ?  ?  ?  ?  .   1017  HOH B   H2     1
+ATOM   3114 O   O    . HOH  B ?  1018 .     8.6824    19.3525    25.5598  0.0  0.0  ?  ?  ?  ?  ?  .   1018  HOH B    O     1
+ATOM   3115 H   H1   . HOH  B ?  1018 .     8.4337    18.4619    25.8074  0.0  0.0  ?  ?  ?  ?  ?  .   1018  HOH B   H1     1
+ATOM   3116 H   H2   . HOH  B ?  1018 .     8.1872    19.9144    26.1558  0.0  0.0  ?  ?  ?  ?  ?  .   1018  HOH B   H2     1
+ATOM   3117 O   O    . HOH  B ?  1019 .    -2.9977    22.7818     7.9326  0.0  0.0  ?  ?  ?  ?  ?  .   1019  HOH B    O     1
+ATOM   3118 H   H1   . HOH  B ?  1019 .    -3.0044    21.8442     8.1253  0.0  0.0  ?  ?  ?  ?  ?  .   1019  HOH B   H1     1
+ATOM   3119 H   H2   . HOH  B ?  1019 .    -3.3447    22.8464     7.0428  0.0  0.0  ?  ?  ?  ?  ?  .   1019  HOH B   H2     1
+ATOM   3120 O   O    . HOH  B ?  1020 .   -18.5883    21.7641    32.2425  0.0  0.0  ?  ?  ?  ?  ?  .   1020  HOH B    O     1
+ATOM   3121 H   H1   . HOH  B ?  1020 .   -18.6529    20.8393    32.4809  0.0  0.0  ?  ?  ?  ?  ?  .   1020  HOH B   H1     1
+ATOM   3122 H   H2   . HOH  B ?  1020 .   -18.5163    21.7615    31.2881  0.0  0.0  ?  ?  ?  ?  ?  .   1020  HOH B   H2     1
+ATOM   3123 O   O    . HOH  B ?  1021 .    -3.4837    21.4149    32.8660  0.0  0.0  ?  ?  ?  ?  ?  .   1021  HOH B    O     1
+ATOM   3124 H   H1   . HOH  B ?  1021 .    -2.7595    22.0167    33.0381  0.0  0.0  ?  ?  ?  ?  ?  .   1021  HOH B   H1     1
+ATOM   3125 H   H2   . HOH  B ?  1021 .    -3.8152    21.6776    32.0074  0.0  0.0  ?  ?  ?  ?  ?  .   1021  HOH B   H2     1
+ATOM   3126 O   O    . HOH  B ?  1022 .   -17.3282    23.3827    19.6430  0.0  0.0  ?  ?  ?  ?  ?  .   1022  HOH B    O     1
+ATOM   3127 H   H1   . HOH  B ?  1022 .   -17.2403    23.3412    18.6907  0.0  0.0  ?  ?  ?  ?  ?  .   1022  HOH B   H1     1
+ATOM   3128 H   H2   . HOH  B ?  1022 .   -17.4923    24.3073    19.8288  0.0  0.0  ?  ?  ?  ?  ?  .   1022  HOH B   H2     1
+ATOM   3129 O   O    . HOH  B ?  1023 .    -8.3380    20.1868    16.2854  0.0  0.0  ?  ?  ?  ?  ?  .   1023  HOH B    O     1
+ATOM   3130 H   H1   . HOH  B ?  1023 .    -7.6836    19.6491    15.8395  0.0  0.0  ?  ?  ?  ?  ?  .   1023  HOH B   H1     1
+ATOM   3131 H   H2   . HOH  B ?  1023 .    -8.0239    20.2481    17.1876  0.0  0.0  ?  ?  ?  ?  ?  .   1023  HOH B   H2     1
+ATOM   3132 O   O    . HOH  B ?  1024 .     0.5735    20.6374     8.4863  0.0  0.0  ?  ?  ?  ?  ?  .   1024  HOH B    O     1
+ATOM   3133 H   H1   . HOH  B ?  1024 .     0.3668    19.7556     8.7959  0.0  0.0  ?  ?  ?  ?  ?  .   1024  HOH B   H1     1
+ATOM   3134 H   H2   . HOH  B ?  1024 .    -0.2792    21.0551     8.3647  0.0  0.0  ?  ?  ?  ?  ?  .   1024  HOH B   H2     1
+ATOM   3135 O   O    . HOH  B ?  1025 .     7.1698    20.8894    27.4940  0.0  0.0  ?  ?  ?  ?  ?  .   1025  HOH B    O     1
+ATOM   3136 H   H1   . HOH  B ?  1025 .     6.4074    20.7691    28.0601  0.0  0.0  ?  ?  ?  ?  ?  .   1025  HOH B   H1     1
+ATOM   3137 H   H2   . HOH  B ?  1025 .     7.9084    20.9621    28.0985  0.0  0.0  ?  ?  ?  ?  ?  .   1025  HOH B   H2     1
+ATOM   3138 O   O    . HOH  B ?  1026 .   -18.6730    19.1647    32.9989  0.0  0.0  ?  ?  ?  ?  ?  .   1026  HOH B    O     1
+ATOM   3139 H   H1   . HOH  B ?  1026 .   -17.9939    18.7801    32.4447  0.0  0.0  ?  ?  ?  ?  ?  .   1026  HOH B   H1     1
+ATOM   3140 H   H2   . HOH  B ?  1026 .   -19.4197    18.5726    32.9091  0.0  0.0  ?  ?  ?  ?  ?  .   1026  HOH B   H2     1
+ATOM   3141 O   O    . HOH  B ?  1027 .    -9.4981    20.3181    22.1664  0.0  0.0  ?  ?  ?  ?  ?  .   1027  HOH B    O     1
+ATOM   3142 H   H1   . HOH  B ?  1027 .    -9.8853    20.4089    23.0371  0.0  0.0  ?  ?  ?  ?  ?  .   1027  HOH B   H1     1
+ATOM   3143 H   H2   . HOH  B ?  1027 .    -9.0817    21.1637    21.9996  0.0  0.0  ?  ?  ?  ?  ?  .   1027  HOH B   H2     1
+ATOM   3144 O   O    . HOH  B ?  1028 .    -7.2083    18.9396     9.7390  0.0  0.0  ?  ?  ?  ?  ?  .   1028  HOH B    O     1
+ATOM   3145 H   H1   . HOH  B ?  1028 .    -7.9067    18.4418     9.3140  0.0  0.0  ?  ?  ?  ?  ?  .   1028  HOH B   H1     1
+ATOM   3146 H   H2   . HOH  B ?  1028 .    -7.4398    19.8558     9.5869  0.0  0.0  ?  ?  ?  ?  ?  .   1028  HOH B   H2     1
+ATOM   3147 O   O    . HOH  B ?  1029 .   -16.6218    19.4611    11.2973  0.0  0.0  ?  ?  ?  ?  ?  .   1029  HOH B    O     1
+ATOM   3148 H   H1   . HOH  B ?  1029 .   -15.9665    19.3564    10.6074  0.0  0.0  ?  ?  ?  ?  ?  .   1029  HOH B   H1     1
+ATOM   3149 H   H2   . HOH  B ?  1029 .   -16.4287    20.3151    11.6841  0.0  0.0  ?  ?  ?  ?  ?  .   1029  HOH B   H2     1
+ATOM   3150 O   O    . HOH  B ?  1030 .    -6.8998    19.9190    18.7258  0.0  0.0  ?  ?  ?  ?  ?  .   1030  HOH B    O     1
+ATOM   3151 H   H1   . HOH  B ?  1030 .    -6.0387    19.5041    18.7766  0.0  0.0  ?  ?  ?  ?  ?  .   1030  HOH B   H1     1
+ATOM   3152 H   H2   . HOH  B ?  1030 .    -7.3952    19.5329    19.4481  0.0  0.0  ?  ?  ?  ?  ?  .   1030  HOH B   H2     1
+ATOM   3153 O   O    . HOH  B ?  1031 .   -13.1610    20.4647    26.2797  0.0  0.0  ?  ?  ?  ?  ?  .   1031  HOH B    O     1
+ATOM   3154 H   H1   . HOH  B ?  1031 .   -12.5996    19.7459    25.9891  0.0  0.0  ?  ?  ?  ?  ?  .   1031  HOH B   H1     1
+ATOM   3155 H   H2   . HOH  B ?  1031 .   -13.8021    20.0503    26.8571  0.0  0.0  ?  ?  ?  ?  ?  .   1031  HOH B   H2     1
+ATOM   3156 O   O    . HOH  B ?  1032 .     6.6688    18.7261    19.3627  0.0  0.0  ?  ?  ?  ?  ?  .   1032  HOH B    O     1
+ATOM   3157 H   H1   . HOH  B ?  1032 .     6.8969    18.0263    19.9747  0.0  0.0  ?  ?  ?  ?  ?  .   1032  HOH B   H1     1
+ATOM   3158 H   H2   . HOH  B ?  1032 .     6.9757    19.5267    19.7883  0.0  0.0  ?  ?  ?  ?  ?  .   1032  HOH B   H2     1
+ATOM   3159 O   O    . HOH  B ?  1033 .   -13.5277    23.6878     7.0698  0.0  0.0  ?  ?  ?  ?  ?  .   1033  HOH B    O     1
+ATOM   3160 H   H1   . HOH  B ?  1033 .   -13.0383    24.3168     7.5999  0.0  0.0  ?  ?  ?  ?  ?  .   1033  HOH B   H1     1
+ATOM   3161 H   H2   . HOH  B ?  1033 .   -13.8126    23.0193     7.6927  0.0  0.0  ?  ?  ?  ?  ?  .   1033  HOH B   H2     1
+ATOM   3162 O   O    . HOH  B ?  1034 .    -0.3067    18.9471    33.2452  0.0  0.0  ?  ?  ?  ?  ?  .   1034  HOH B    O     1
+ATOM   3163 H   H1   . HOH  B ?  1034 .    -0.9090    18.5597    33.8804  0.0  0.0  ?  ?  ?  ?  ?  .   1034  HOH B   H1     1
+ATOM   3164 H   H2   . HOH  B ?  1034 .    -0.0574    19.7865    33.6317  0.0  0.0  ?  ?  ?  ?  ?  .   1034  HOH B   H2     1
+ATOM   3165 O   O    . HOH  B ?  1035 .   -14.8098    20.2723    34.1797  0.0  0.0  ?  ?  ?  ?  ?  .   1035  HOH B    O     1
+ATOM   3166 H   H1   . HOH  B ?  1035 .   -14.1355    20.3046    33.5011  0.0  0.0  ?  ?  ?  ?  ?  .   1035  HOH B   H1     1
+ATOM   3167 H   H2   . HOH  B ?  1035 .   -15.1504    19.3787    34.1371  0.0  0.0  ?  ?  ?  ?  ?  .   1035  HOH B   H2     1
+ATOM   3168 O   O    . HOH  B ?  1036 .   -12.7684    20.4856    32.3253  0.0  0.0  ?  ?  ?  ?  ?  .   1036  HOH B    O     1
+ATOM   3169 H   H1   . HOH  B ?  1036 .   -12.5274    19.6458    31.9342  0.0  0.0  ?  ?  ?  ?  ?  .   1036  HOH B   H1     1
+ATOM   3170 H   H2   . HOH  B ?  1036 .   -12.0822    20.6555    32.9706  0.0  0.0  ?  ?  ?  ?  ?  .   1036  HOH B   H2     1
+ATOM   3171 O   O    . HOH  B ?  1037 .     5.2128    20.4185    29.5673  0.0  0.0  ?  ?  ?  ?  ?  .   1037  HOH B    O     1
+ATOM   3172 H   H1   . HOH  B ?  1037 .     5.8745    19.7357    29.6774  0.0  0.0  ?  ?  ?  ?  ?  .   1037  HOH B   H1     1
+ATOM   3173 H   H2   . HOH  B ?  1037 .     4.5536    20.2235    30.2334  0.0  0.0  ?  ?  ?  ?  ?  .   1037  HOH B   H2     1
+ATOM   3174 O   O    . HOH  B ?  1038 .   -11.3295    21.3145    29.2368  0.0  0.0  ?  ?  ?  ?  ?  .   1038  HOH B    O     1
+ATOM   3175 H   H1   . HOH  B ?  1038 .   -12.1331    20.7980    29.2964  0.0  0.0  ?  ?  ?  ?  ?  .   1038  HOH B   H1     1
+ATOM   3176 H   H2   . HOH  B ?  1038 .   -10.6399    20.6686    29.0837  0.0  0.0  ?  ?  ?  ?  ?  .   1038  HOH B   H2     1
+ATOM   3177 O   O    . HOH  B ?  1039 .    -8.8371    21.7141    35.2585  0.0  0.0  ?  ?  ?  ?  ?  .   1039  HOH B    O     1
+ATOM   3178 H   H1   . HOH  B ?  1039 .    -9.7168    21.3579    35.1340  0.0  0.0  ?  ?  ?  ?  ?  .   1039  HOH B   H1     1
+ATOM   3179 H   H2   . HOH  B ?  1039 .    -8.9710    22.5090    35.7746  0.0  0.0  ?  ?  ?  ?  ?  .   1039  HOH B   H2     1
+ATOM   3180 O   O    . HOH  B ?  1040 .    -5.5898    20.3175    27.7232  0.0  0.0  ?  ?  ?  ?  ?  .   1040  HOH B    O     1
+ATOM   3181 H   H1   . HOH  B ?  1040 .    -6.0476    20.5696    28.5251  0.0  0.0  ?  ?  ?  ?  ?  .   1040  HOH B   H1     1
+ATOM   3182 H   H2   . HOH  B ?  1040 .    -4.8454    19.7971    28.0253  0.0  0.0  ?  ?  ?  ?  ?  .   1040  HOH B   H2     1
+ATOM   3183 O   O    . HOH  B ?  1041 .    -4.4245    22.1408    35.3700  0.0  0.0  ?  ?  ?  ?  ?  .   1041  HOH B    O     1
+ATOM   3184 H   H1   . HOH  B ?  1041 .    -5.0912    21.5050    35.6297  0.0  0.0  ?  ?  ?  ?  ?  .   1041  HOH B   H1     1
+ATOM   3185 H   H2   . HOH  B ?  1041 .    -4.1262    21.8388    34.5120  0.0  0.0  ?  ?  ?  ?  ?  .   1041  HOH B   H2     1
+ATOM   3186 O   O    . HOH  B ?  1042 .    -7.9520    19.6958    26.3744  0.0  0.0  ?  ?  ?  ?  ?  .   1042  HOH B    O     1
+ATOM   3187 H   H1   . HOH  B ?  1042 .    -7.0535    19.9198    26.6169  0.0  0.0  ?  ?  ?  ?  ?  .   1042  HOH B   H1     1
+ATOM   3188 H   H2   . HOH  B ?  1042 .    -7.8626    18.9403    25.7935  0.0  0.0  ?  ?  ?  ?  ?  .   1042  HOH B   H2     1
+ATOM   3189 O   O    . HOH  B ?  1043 .   -11.3607    20.6410    34.7520  0.0  0.0  ?  ?  ?  ?  ?  .   1043  HOH B    O     1
+ATOM   3190 H   H1   . HOH  B ?  1043 .   -12.0511    20.9979    35.3108  0.0  0.0  ?  ?  ?  ?  ?  .   1043  HOH B   H1     1
+ATOM   3191 H   H2   . HOH  B ?  1043 .   -11.5062    19.6950    34.7653  0.0  0.0  ?  ?  ?  ?  ?  .   1043  HOH B   H2     1
+ATOM   3192 O   O    . HOH  B ?  1044 .     4.2957    21.7770    32.9823  0.0  0.0  ?  ?  ?  ?  ?  .   1044  HOH B    O     1
+ATOM   3193 H   H1   . HOH  B ?  1044 .     3.8967    21.2619    32.2811  0.0  0.0  ?  ?  ?  ?  ?  .   1044  HOH B   H1     1
+ATOM   3194 H   H2   . HOH  B ?  1044 .     4.8236    21.1467    33.4725  0.0  0.0  ?  ?  ?  ?  ?  .   1044  HOH B   H2     1
+ATOM   3195 O   O    . HOH  B ?  1045 .   -11.9366    20.7934     7.4596  0.0  0.0  ?  ?  ?  ?  ?  .   1045  HOH B    O     1
+ATOM   3196 H   H1   . HOH  B ?  1045 .   -12.8038    20.6661     7.0747  0.0  0.0  ?  ?  ?  ?  ?  .   1045  HOH B   H1     1
+ATOM   3197 H   H2   . HOH  B ?  1045 .   -11.3781    21.0312     6.7195  0.0  0.0  ?  ?  ?  ?  ?  .   1045  HOH B   H2     1
+ATOM   3198 O   O    . HOH  B ?  1046 .   -14.5689    18.8920    28.0211  0.0  0.0  ?  ?  ?  ?  ?  .   1046  HOH B    O     1
+ATOM   3199 H   H1   . HOH  B ?  1046 .   -15.1609    19.3647    28.6061  0.0  0.0  ?  ?  ?  ?  ?  .   1046  HOH B   H1     1
+ATOM   3200 H   H2   . HOH  B ?  1046 .   -13.9146    18.5053    28.6030  0.0  0.0  ?  ?  ?  ?  ?  .   1046  HOH B   H2     1
+ATOM   3201 O   O    . HOH  B ?  1047 .     6.7384    23.7865    16.9287  0.0  0.0  ?  ?  ?  ?  ?  .   1047  HOH B    O     1
+ATOM   3202 H   H1   . HOH  B ?  1047 .     7.1626    22.9882    16.6142  0.0  0.0  ?  ?  ?  ?  ?  .   1047  HOH B   H1     1
+ATOM   3203 H   H2   . HOH  B ?  1047 .     6.7801    23.7205    17.8827  0.0  0.0  ?  ?  ?  ?  ?  .   1047  HOH B   H2     1
+ATOM   3204 O   O    . HOH  B ?  1048 .     4.1959    20.1024    16.9463  0.0  0.0  ?  ?  ?  ?  ?  .   1048  HOH B    O     1
+ATOM   3205 H   H1   . HOH  B ?  1048 .     3.4756    20.5984    16.5574  0.0  0.0  ?  ?  ?  ?  ?  .   1048  HOH B   H1     1
+ATOM   3206 H   H2   . HOH  B ?  1048 .     4.4598    19.4865    16.2627  0.0  0.0  ?  ?  ?  ?  ?  .   1048  HOH B   H2     1
+ATOM   3207 O   O    . HOH  B ?  1049 .     6.6907    21.7416    10.5893  0.0  0.0  ?  ?  ?  ?  ?  .   1049  HOH B    O     1
+ATOM   3208 H   H1   . HOH  B ?  1049 .     7.1948    20.9332    10.4971  0.0  0.0  ?  ?  ?  ?  ?  .   1049  HOH B   H1     1
+ATOM   3209 H   H2   . HOH  B ?  1049 .     6.0263    21.6898     9.9022  0.0  0.0  ?  ?  ?  ?  ?  .   1049  HOH B   H2     1
+ATOM   3210 O   O    . HOH  B ?  1050 .   -14.1746    21.8273    24.1341  0.0  0.0  ?  ?  ?  ?  ?  .   1050  HOH B    O     1
+ATOM   3211 H   H1   . HOH  B ?  1050 .   -13.7633    21.5140    24.9396  0.0  0.0  ?  ?  ?  ?  ?  .   1050  HOH B   H1     1
+ATOM   3212 H   H2   . HOH  B ?  1050 .   -14.9080    21.2290    23.9907  0.0  0.0  ?  ?  ?  ?  ?  .   1050  HOH B   H2     1
+ATOM   3213 O   O    . HOH  B ?  1051 .     8.1540    19.5019    10.7222  0.0  0.0  ?  ?  ?  ?  ?  .   1051  HOH B    O     1
+ATOM   3214 H   H1   . HOH  B ?  1051 .     8.6558    19.0998    10.0133  0.0  0.0  ?  ?  ?  ?  ?  .   1051  HOH B   H1     1
+ATOM   3215 H   H2   . HOH  B ?  1051 .     8.5174    19.1191    11.5207  0.0  0.0  ?  ?  ?  ?  ?  .   1051  HOH B   H2     1
+ATOM   3216 O   O    . HOH  B ?  1052 .   -19.6113    21.8551    10.0491  0.0  0.0  ?  ?  ?  ?  ?  .   1052  HOH B    O     1
+ATOM   3217 H   H1   . HOH  B ?  1052 .   -20.0172    22.0185     9.1978  0.0  0.0  ?  ?  ?  ?  ?  .   1052  HOH B   H1     1
+ATOM   3218 H   H2   . HOH  B ?  1052 .   -19.6653    20.9062    10.1626  0.0  0.0  ?  ?  ?  ?  ?  .   1052  HOH B   H2     1
+ATOM   3219 O   O    . HOH  B ?  1053 .     6.2523    21.8119    25.0767  0.0  0.0  ?  ?  ?  ?  ?  .   1053  HOH B    O     1
+ATOM   3220 H   H1   . HOH  B ?  1053 .     5.4275    21.3401    24.9611  0.0  0.0  ?  ?  ?  ?  ?  .   1053  HOH B   H1     1
+ATOM   3221 H   H2   . HOH  B ?  1053 .     6.5524    21.5603    25.9502  0.0  0.0  ?  ?  ?  ?  ?  .   1053  HOH B   H2     1
+ATOM   3222 O   O    . HOH  B ?  1054 .     0.6358    19.6279    15.7206  0.0  0.0  ?  ?  ?  ?  ?  .   1054  HOH B    O     1
+ATOM   3223 H   H1   . HOH  B ?  1054 .     0.7961    19.7509    16.6562  0.0  0.0  ?  ?  ?  ?  ?  .   1054  HOH B   H1     1
+ATOM   3224 H   H2   . HOH  B ?  1054 .     0.0929    18.8410    15.6716  0.0  0.0  ?  ?  ?  ?  ?  .   1054  HOH B   H2     1
+ATOM   3225 O   O    . HOH  B ?  1055 .     3.6365    22.6120    37.3142  0.0  0.0  ?  ?  ?  ?  ?  .   1055  HOH B    O     1
+ATOM   3226 H   H1   . HOH  B ?  1055 .     3.7804    23.3872    36.7714  0.0  0.0  ?  ?  ?  ?  ?  .   1055  HOH B   H1     1
+ATOM   3227 H   H2   . HOH  B ?  1055 .     2.7922    22.7685    37.7372  0.0  0.0  ?  ?  ?  ?  ?  .   1055  HOH B   H2     1
+ATOM   3228 O   O    . HOH  B ?  1056 .     7.0078    18.3776    29.7161  0.0  0.0  ?  ?  ?  ?  ?  .   1056  HOH B    O     1
+ATOM   3229 H   H1   . HOH  B ?  1056 .     6.5459    17.7840    29.1240  0.0  0.0  ?  ?  ?  ?  ?  .   1056  HOH B   H1     1
+ATOM   3230 H   H2   . HOH  B ?  1056 .     7.4553    17.7998    30.3343  0.0  0.0  ?  ?  ?  ?  ?  .   1056  HOH B   H2     1
+ATOM   3231 O   O    . HOH  B ?  1057 .     4.2476    18.9570    26.8702  0.0  0.0  ?  ?  ?  ?  ?  .   1057  HOH B    O     1
+ATOM   3232 H   H1   . HOH  B ?  1057 .     4.3364    19.2551    25.9649  0.0  0.0  ?  ?  ?  ?  ?  .   1057  HOH B   H1     1
+ATOM   3233 H   H2   . HOH  B ?  1057 .     3.7715    19.6618    27.3093  0.0  0.0  ?  ?  ?  ?  ?  .   1057  HOH B   H2     1
+ATOM   3234 O   O    . HOH  B ?  1058 .   -14.3133    19.8677    21.6355  0.0  0.0  ?  ?  ?  ?  ?  .   1058  HOH B    O     1
+ATOM   3235 H   H1   . HOH  B ?  1058 .   -13.4866    20.2869    21.8743  0.0  0.0  ?  ?  ?  ?  ?  .   1058  HOH B   H1     1
+ATOM   3236 H   H2   . HOH  B ?  1058 .   -14.7862    20.5354    21.1387  0.0  0.0  ?  ?  ?  ?  ?  .   1058  HOH B   H2     1
+ATOM   3237 O   O    . HOH  B ?  1059 .    -7.8946    22.9204     6.9751  0.0  0.0  ?  ?  ?  ?  ?  .   1059  HOH B    O     1
+ATOM   3238 H   H1   . HOH  B ?  1059 .    -8.4288    23.6872     6.7682  0.0  0.0  ?  ?  ?  ?  ?  .   1059  HOH B   H1     1
+ATOM   3239 H   H2   . HOH  B ?  1059 .    -7.6732    22.5451     6.1228  0.0  0.0  ?  ?  ?  ?  ?  .   1059  HOH B   H2     1
+ATOM   3240 O   O    . HOH  B ?  1060 .     4.1612    20.0123    24.3351  0.0  0.0  ?  ?  ?  ?  ?  .   1060  HOH B    O     1
+ATOM   3241 H   H1   . HOH  B ?  1060 .     4.4311    20.2309    23.4431  0.0  0.0  ?  ?  ?  ?  ?  .   1060  HOH B   H1     1
+ATOM   3242 H   H2   . HOH  B ?  1060 .     3.4514    19.3799    24.2229  0.0  0.0  ?  ?  ?  ?  ?  .   1060  HOH B   H2     1
+ATOM   3243 O   O    . HOH  B ?  1061 .   -11.4925    22.5599    26.7328  0.0  0.0  ?  ?  ?  ?  ?  .   1061  HOH B    O     1
+ATOM   3244 H   H1   . HOH  B ?  1061 .   -11.2996    22.4082    27.6580  0.0  0.0  ?  ?  ?  ?  ?  .   1061  HOH B   H1     1
+ATOM   3245 H   H2   . HOH  B ?  1061 .   -12.1716    21.9194    26.5211  0.0  0.0  ?  ?  ?  ?  ?  .   1061  HOH B   H2     1
+ATOM   3246 O   O    . HOH  B ?  1062 .     1.2376    20.0956    18.3354  0.0  0.0  ?  ?  ?  ?  ?  .   1062  HOH B    O     1
+ATOM   3247 H   H1   . HOH  B ?  1062 .     1.5969    19.9260    19.2062  0.0  0.0  ?  ?  ?  ?  ?  .   1062  HOH B   H1     1
+ATOM   3248 H   H2   . HOH  B ?  1062 .     1.6071    20.9420    18.0839  0.0  0.0  ?  ?  ?  ?  ?  .   1062  HOH B   H2     1
+ATOM   3249 O   O    . HOH  B ?  1063 .     7.9585    21.6175    15.8336  0.0  0.0  ?  ?  ?  ?  ?  .   1063  HOH B    O     1
+ATOM   3250 H   H1   . HOH  B ?  1063 .     7.9355    20.7493    16.2358  0.0  0.0  ?  ?  ?  ?  ?  .   1063  HOH B   H1     1
+ATOM   3251 H   H2   . HOH  B ?  1063 .     7.6225    21.4806    14.9478  0.0  0.0  ?  ?  ?  ?  ?  .   1063  HOH B   H2     1
+ATOM   3252 O   O    . HOH  B ?  1064 .   -18.2336    22.0311    29.4792  0.0  0.0  ?  ?  ?  ?  ?  .   1064  HOH B    O     1
+ATOM   3253 H   H1   . HOH  B ?  1064 .   -18.7684    21.7793    28.7264  0.0  0.0  ?  ?  ?  ?  ?  .   1064  HOH B   H1     1
+ATOM   3254 H   H2   . HOH  B ?  1064 .   -18.1083    22.9749    29.3796  0.0  0.0  ?  ?  ?  ?  ?  .   1064  HOH B   H2     1
+ATOM   3255 O   O    . HOH  B ?  1065 .   -14.6502    22.1287     9.0280  0.0  0.0  ?  ?  ?  ?  ?  .   1065  HOH B    O     1
+ATOM   3256 H   H1   . HOH  B ?  1065 .   -14.5818    22.9177     9.5656  0.0  0.0  ?  ?  ?  ?  ?  .   1065  HOH B   H1     1
+ATOM   3257 H   H2   . HOH  B ?  1065 .   -15.5839    22.0524     8.8314  0.0  0.0  ?  ?  ?  ?  ?  .   1065  HOH B   H2     1
+ATOM   3258 O   O    . HOH  B ?  1066 .    -0.3278    22.0148    14.5880  0.0  0.0  ?  ?  ?  ?  ?  .   1066  HOH B    O     1
+ATOM   3259 H   H1   . HOH  B ?  1066 .    -0.0611    21.2156    15.0424  0.0  0.0  ?  ?  ?  ?  ?  .   1066  HOH B   H1     1
+ATOM   3260 H   H2   . HOH  B ?  1066 .    -1.2712    22.0732    14.7387  0.0  0.0  ?  ?  ?  ?  ?  .   1066  HOH B   H2     1
+ATOM   3261 O   O    . HOH  B ?  1067 .    -5.9560    22.5139    18.5797  0.0  0.0  ?  ?  ?  ?  ?  .   1067  HOH B    O     1
+ATOM   3262 H   H1   . HOH  B ?  1067 .    -5.2353    22.2550    18.0054  0.0  0.0  ?  ?  ?  ?  ?  .   1067  HOH B   H1     1
+ATOM   3263 H   H2   . HOH  B ?  1067 .    -6.4364    21.7022    18.7428  0.0  0.0  ?  ?  ?  ?  ?  .   1067  HOH B   H2     1
+ATOM   3264 O   O    . HOH  B ?  1068 .     4.4455    21.9460    13.6159  0.0  0.0  ?  ?  ?  ?  ?  .   1068  HOH B    O     1
+ATOM   3265 H   H1   . HOH  B ?  1068 .     3.8758    21.1847    13.7260  0.0  0.0  ?  ?  ?  ?  ?  .   1068  HOH B   H1     1
+ATOM   3266 H   H2   . HOH  B ?  1068 .     5.3257    21.5780    13.5390  0.0  0.0  ?  ?  ?  ?  ?  .   1068  HOH B   H2     1
+ATOM   3267 O   O    . HOH  B ?  1069 .     4.2390    23.5537    15.8538  0.0  0.0  ?  ?  ?  ?  ?  .   1069  HOH B    O     1
+ATOM   3268 H   H1   . HOH  B ?  1069 .     4.2794    23.1296    14.9966  0.0  0.0  ?  ?  ?  ?  ?  .   1069  HOH B   H1     1
+ATOM   3269 H   H2   . HOH  B ?  1069 .     5.1541    23.6482    16.1182  0.0  0.0  ?  ?  ?  ?  ?  .   1069  HOH B   H2     1
+ATOM   3270 O   O    . HOH  B ?  1070 .     2.4456    19.1301    20.8614  0.0  0.0  ?  ?  ?  ?  ?  .   1070  HOH B    O     1
+ATOM   3271 H   H1   . HOH  B ?  1070 .     2.8390    18.5187    20.2388  0.0  0.0  ?  ?  ?  ?  ?  .   1070  HOH B   H1     1
+ATOM   3272 H   H2   . HOH  B ?  1070 .     3.1860    19.6253    21.2119  0.0  0.0  ?  ?  ?  ?  ?  .   1070  HOH B   H2     1
+ATOM   3273 O   O    . HOH  B ?  1071 .     4.8397    20.3760    21.7146  0.0  0.0  ?  ?  ?  ?  ?  .   1071  HOH B    O     1
+ATOM   3274 H   H1   . HOH  B ?  1071 .     5.7780    20.2855    21.8809  0.0  0.0  ?  ?  ?  ?  ?  .   1071  HOH B   H1     1
+ATOM   3275 H   H2   . HOH  B ?  1071 .     4.7877    20.8609    20.8909  0.0  0.0  ?  ?  ?  ?  ?  .   1071  HOH B   H2     1
+ATOM   3276 O   O    . HOH  B ?  1072 .    -1.8844    21.0032    11.0438  0.0  0.0  ?  ?  ?  ?  ?  .   1072  HOH B    O     1
+ATOM   3277 H   H1   . HOH  B ?  1072 .    -2.1828    20.2985    11.6188  0.0  0.0  ?  ?  ?  ?  ?  .   1072  HOH B   H1     1
+ATOM   3278 H   H2   . HOH  B ?  1072 .    -1.0206    21.2393    11.3818  0.0  0.0  ?  ?  ?  ?  ?  .   1072  HOH B   H2     1
+ATOM   3279 O   O    . HOH  B ?  1073 .    -3.2902    21.8782    17.6542  0.0  0.0  ?  ?  ?  ?  ?  .   1073  HOH B    O     1
+ATOM   3280 H   H1   . HOH  B ?  1073 .    -3.1644    22.5331    18.3408  0.0  0.0  ?  ?  ?  ?  ?  .   1073  HOH B   H1     1
+ATOM   3281 H   H2   . HOH  B ?  1073 .    -2.6799    21.1756    17.8780  0.0  0.0  ?  ?  ?  ?  ?  .   1073  HOH B   H2     1
+ATOM   3282 O   O    . HOH  B ?  1074 .     2.1887    23.0419    34.1991  0.0  0.0  ?  ?  ?  ?  ?  .   1074  HOH B    O     1
+ATOM   3283 H   H1   . HOH  B ?  1074 .     2.9276    22.6367    33.7452  0.0  0.0  ?  ?  ?  ?  ?  .   1074  HOH B   H1     1
+ATOM   3284 H   H2   . HOH  B ?  1074 .     1.7742    23.5948    33.5368  0.0  0.0  ?  ?  ?  ?  ?  .   1074  HOH B   H2     1
+ATOM   3285 O   O    . HOH  B ?  1075 .     9.9135    23.5878    16.0707  0.0  0.0  ?  ?  ?  ?  ?  .   1075  HOH B    O     1
+ATOM   3286 H   H1   . HOH  B ?  1075 .     9.3336    22.8345    15.9589  0.0  0.0  ?  ?  ?  ?  ?  .   1075  HOH B   H1     1
+ATOM   3287 H   H2   . HOH  B ?  1075 .     9.3878    24.3384    15.7942  0.0  0.0  ?  ?  ?  ?  ?  .   1075  HOH B   H2     1
+ATOM   3288 O   O    . HOH  B ?  1076 .   -12.3073    19.8890    14.0938  0.0  0.0  ?  ?  ?  ?  ?  .   1076  HOH B    O     1
+ATOM   3289 H   H1   . HOH  B ?  1076 .   -11.9079    20.1872    14.9109  0.0  0.0  ?  ?  ?  ?  ?  .   1076  HOH B   H1     1
+ATOM   3290 H   H2   . HOH  B ?  1076 .   -12.0130    20.5213    13.4381  0.0  0.0  ?  ?  ?  ?  ?  .   1076  HOH B   H2     1
+ATOM   3291 O   O    . HOH  B ?  1077 .    -6.4904    20.4649    35.9247  0.0  0.0  ?  ?  ?  ?  ?  .   1077  HOH B    O     1
+ATOM   3292 H   H1   . HOH  B ?  1077 .    -7.3211    20.8885    35.7086  0.0  0.0  ?  ?  ?  ?  ?  .   1077  HOH B   H1     1
+ATOM   3293 H   H2   . HOH  B ?  1077 .    -6.5949    20.1808    36.8328  0.0  0.0  ?  ?  ?  ?  ?  .   1077  HOH B   H2     1
+ATOM   3294 O   O    . HOH  B ?  1078 .     3.4824    20.1346    36.1173  0.0  0.0  ?  ?  ?  ?  ?  .   1078  HOH B    O     1
+ATOM   3295 H   H1   . HOH  B ?  1078 .     4.2508    20.0630    35.5511  0.0  0.0  ?  ?  ?  ?  ?  .   1078  HOH B   H1     1
+ATOM   3296 H   H2   . HOH  B ?  1078 .     3.5569    21.0024    36.5144  0.0  0.0  ?  ?  ?  ?  ?  .   1078  HOH B   H2     1
+ATOM   3297 O   O    . HOH  B ?  1079 .     6.8751    21.3497     6.6223  0.0  0.0  ?  ?  ?  ?  ?  .   1079  HOH B    O     1
+ATOM   3298 H   H1   . HOH  B ?  1079 .     6.1524    21.3387     7.2498  0.0  0.0  ?  ?  ?  ?  ?  .   1079  HOH B   H1     1
+ATOM   3299 H   H2   . HOH  B ?  1079 .     6.4551    21.4984     5.7751  0.0  0.0  ?  ?  ?  ?  ?  .   1079  HOH B   H2     1
+ATOM   3300 O   O    . HOH  B ?  1080 .    -1.6023    23.1131    34.0863  0.0  0.0  ?  ?  ?  ?  ?  .   1080  HOH B    O     1
+ATOM   3301 H   H1   . HOH  B ?  1080 .    -0.9852    22.4018    34.2580  0.0  0.0  ?  ?  ?  ?  ?  .   1080  HOH B   H1     1
+ATOM   3302 H   H2   . HOH  B ?  1080 .    -1.8362    23.4425    34.9541  0.0  0.0  ?  ?  ?  ?  ?  .   1080  HOH B   H2     1
+ATOM   3303 O   O    . HOH  B ?  1081 .     7.6101    20.4332    23.1418  0.0  0.0  ?  ?  ?  ?  ?  .   1081  HOH B    O     1
+ATOM   3304 H   H1   . HOH  B ?  1081 .     8.1538    19.8889    23.7114  0.0  0.0  ?  ?  ?  ?  ?  .   1081  HOH B   H1     1
+ATOM   3305 H   H2   . HOH  B ?  1081 .     7.1503    21.0222    23.7401  0.0  0.0  ?  ?  ?  ?  ?  .   1081  HOH B   H2     1
+ATOM   3306 O   O    . HOH  B ?  1082 .     9.5877    20.7495    35.8706  0.0  0.0  ?  ?  ?  ?  ?  .   1082  HOH B    O     1
+ATOM   3307 H   H1   . HOH  B ?  1082 .     9.0871    21.2210    36.5363  0.0  0.0  ?  ?  ?  ?  ?  .   1082  HOH B   H1     1
+ATOM   3308 H   H2   . HOH  B ?  1082 .     9.6904    21.3790    35.1569  0.0  0.0  ?  ?  ?  ?  ?  .   1082  HOH B   H2     1
+ATOM   3309 O   O    . HOH  B ?  1083 .     3.7409    23.7224    11.6369  0.0  0.0  ?  ?  ?  ?  ?  .   1083  HOH B    O     1
+ATOM   3310 H   H1   . HOH  B ?  1083 .     3.2472    23.2520    10.9652  0.0  0.0  ?  ?  ?  ?  ?  .   1083  HOH B   H1     1
+ATOM   3311 H   H2   . HOH  B ?  1083 .     3.9726    23.0512    12.2787  0.0  0.0  ?  ?  ?  ?  ?  .   1083  HOH B   H2     1
+ATOM   3312 O   O    . HOH  B ?  1084 .     2.2124    22.3882    17.2304  0.0  0.0  ?  ?  ?  ?  ?  .   1084  HOH B    O     1
+ATOM   3313 H   H1   . HOH  B ?  1084 .     2.9268    22.7764    16.7251  0.0  0.0  ?  ?  ?  ?  ?  .   1084  HOH B   H1     1
+ATOM   3314 H   H2   . HOH  B ?  1084 .     1.6817    23.1348    17.5082  0.0  0.0  ?  ?  ?  ?  ?  .   1084  HOH B   H2     1
+ATOM   3315 O   O    . HOH  B ?  1085 .     3.1615    21.3484    27.9996  0.0  0.0  ?  ?  ?  ?  ?  .   1085  HOH B    O     1
+ATOM   3316 H   H1   . HOH  B ?  1085 .     3.3747    22.2429    27.7339  0.0  0.0  ?  ?  ?  ?  ?  .   1085  HOH B   H1     1
+ATOM   3317 H   H2   . HOH  B ?  1085 .     3.8581    21.1068    28.6100  0.0  0.0  ?  ?  ?  ?  ?  .   1085  HOH B   H2     1
+ATOM   3318 O   O    . HOH  B ?  1086 .    -4.0507    20.8970    21.3138  0.0  0.0  ?  ?  ?  ?  ?  .   1086  HOH B    O     1
+ATOM   3319 H   H1   . HOH  B ?  1086 .    -3.8513    20.4711    22.1475  0.0  0.0  ?  ?  ?  ?  ?  .   1086  HOH B   H1     1
+ATOM   3320 H   H2   . HOH  B ?  1086 .    -4.6799    21.5824    21.5388  0.0  0.0  ?  ?  ?  ?  ?  .   1086  HOH B   H2     1
+ATOM   3321 O   O    . HOH  B ?  1087 .   -14.3472    22.2771    30.9514  0.0  0.0  ?  ?  ?  ?  ?  .   1087  HOH B    O     1
+ATOM   3322 H   H1   . HOH  B ?  1087 .   -13.6744    21.7404    31.3703  0.0  0.0  ?  ?  ?  ?  ?  .   1087  HOH B   H1     1
+ATOM   3323 H   H2   . HOH  B ?  1087 .   -14.9149    22.5547    31.6704  0.0  0.0  ?  ?  ?  ?  ?  .   1087  HOH B   H2     1
+ATOM   3324 O   O    . HOH  B ?  1088 .   -19.8251    22.0686    24.3684  0.0  0.0  ?  ?  ?  ?  ?  .   1088  HOH B    O     1
+ATOM   3325 H   H1   . HOH  B ?  1088 .   -20.7732    21.9826    24.2683  0.0  0.0  ?  ?  ?  ?  ?  .   1088  HOH B   H1     1
+ATOM   3326 H   H2   . HOH  B ?  1088 .   -19.6369    22.9697    24.1062  0.0  0.0  ?  ?  ?  ?  ?  .   1088  HOH B   H2     1
+ATOM   3327 O   O    . HOH  B ?  1089 .   -15.8776    21.9045    12.1687  0.0  0.0  ?  ?  ?  ?  ?  .   1089  HOH B    O     1
+ATOM   3328 H   H1   . HOH  B ?  1089 .   -14.9840    22.2221    12.2986  0.0  0.0  ?  ?  ?  ?  ?  .   1089  HOH B   H1     1
+ATOM   3329 H   H2   . HOH  B ?  1089 .   -16.4123    22.6979    12.1395  0.0  0.0  ?  ?  ?  ?  ?  .   1089  HOH B   H2     1
+ATOM   3330 O   O    . HOH  B ?  1090 .    -1.3652    18.3399    23.8624  0.0  0.0  ?  ?  ?  ?  ?  .   1090  HOH B    O     1
+ATOM   3331 H   H1   . HOH  B ?  1090 .    -0.9303    18.6229    23.0580  0.0  0.0  ?  ?  ?  ?  ?  .   1090  HOH B   H1     1
+ATOM   3332 H   H2   . HOH  B ?  1090 .    -2.1310    18.9096    23.9343  0.0  0.0  ?  ?  ?  ?  ?  .   1090  HOH B   H2     1
+ATOM   3333 O   O    . HOH  B ?  1091 .    -3.9954    19.8354    14.6927  0.0  0.0  ?  ?  ?  ?  ?  .   1091  HOH B    O     1
+ATOM   3334 H   H1   . HOH  B ?  1091 .    -3.7092    19.5211    13.8350  0.0  0.0  ?  ?  ?  ?  ?  .   1091  HOH B   H1     1
+ATOM   3335 H   H2   . HOH  B ?  1091 .    -3.7134    20.7497    14.7195  0.0  0.0  ?  ?  ?  ?  ?  .   1091  HOH B   H2     1
+ATOM   3336 O   O    . HOH  B ?  1092 .    -3.0622    22.3819    15.0080  0.0  0.0  ?  ?  ?  ?  ?  .   1092  HOH B    O     1
+ATOM   3337 H   H1   . HOH  B ?  1092 .    -3.7009    23.0438    14.7432  0.0  0.0  ?  ?  ?  ?  ?  .   1092  HOH B   H1     1
+ATOM   3338 H   H2   . HOH  B ?  1092 .    -3.1731    22.3070    15.9558  0.0  0.0  ?  ?  ?  ?  ?  .   1092  HOH B   H2     1
+ATOM   3339 O   O    . HOH  B ?  1093 .     0.5491    18.5355    25.8413  0.0  0.0  ?  ?  ?  ?  ?  .   1093  HOH B    O     1
+ATOM   3340 H   H1   . HOH  B ?  1093 .     1.3064    18.4642    25.2601  0.0  0.0  ?  ?  ?  ?  ?  .   1093  HOH B   H1     1
+ATOM   3341 H   H2   . HOH  B ?  1093 .    -0.2065    18.5187    25.2540  0.0  0.0  ?  ?  ?  ?  ?  .   1093  HOH B   H2     1
+ATOM   3342 O   O    . HOH  B ?  1094 .     0.4654    22.0252    11.9949  0.0  0.0  ?  ?  ?  ?  ?  .   1094  HOH B    O     1
+ATOM   3343 H   H1   . HOH  B ?  1094 .     0.2650    22.0025    12.9306  0.0  0.0  ?  ?  ?  ?  ?  .   1094  HOH B   H1     1
+ATOM   3344 H   H2   . HOH  B ?  1094 .     0.5752    22.9549    11.7955  0.0  0.0  ?  ?  ?  ?  ?  .   1094  HOH B   H2     1
+ATOM   3345 O   O    . HOH  B ?  1095 .     4.5760    21.5989    19.2829  0.0  0.0  ?  ?  ?  ?  ?  .   1095  HOH B    O     1
+ATOM   3346 H   H1   . HOH  B ?  1095 .     4.4751    21.0959    18.4748  0.0  0.0  ?  ?  ?  ?  ?  .   1095  HOH B   H1     1
+ATOM   3347 H   H2   . HOH  B ?  1095 .     5.3014    22.1973    19.1040  0.0  0.0  ?  ?  ?  ?  ?  .   1095  HOH B   H2     1
+ATOM   3348 O   O    . HOH  B ?  1096 .     4.7828    21.3992     8.5983  0.0  0.0  ?  ?  ?  ?  ?  .   1096  HOH B    O     1
+ATOM   3349 H   H1   . HOH  B ?  1096 .     4.0409    21.9733     8.7885  0.0  0.0  ?  ?  ?  ?  ?  .   1096  HOH B   H1     1
+ATOM   3350 H   H2   . HOH  B ?  1096 .     4.4605    20.5187     8.7908  0.0  0.0  ?  ?  ?  ?  ?  .   1096  HOH B   H2     1
+ATOM   3351 O   O    . HOH  B ?  1097 .    -8.2261    22.7157    21.9731  0.0  0.0  ?  ?  ?  ?  ?  .   1097  HOH B    O     1
+ATOM   3352 H   H1   . HOH  B ?  1097 .    -8.5171    23.5787    22.2678  0.0  0.0  ?  ?  ?  ?  ?  .   1097  HOH B   H1     1
+ATOM   3353 H   H2   . HOH  B ?  1097 .    -7.2737    22.7391    22.0654  0.0  0.0  ?  ?  ?  ?  ?  .   1097  HOH B   H2     1
+ATOM   3354 O   O    . HOH  B ?  1098 .    -5.5027    23.0441    22.2976  0.0  0.0  ?  ?  ?  ?  ?  .   1098  HOH B    O     1
+ATOM   3355 H   H1   . HOH  B ?  1098 .    -5.0536    23.0654    23.1427  0.0  0.0  ?  ?  ?  ?  ?  .   1098  HOH B   H1     1
+ATOM   3356 H   H2   . HOH  B ?  1098 .    -5.2898    23.8843    21.8915  0.0  0.0  ?  ?  ?  ?  ?  .   1098  HOH B   H2     1
+ATOM   3357 O   O    . HOH  B ?  1099 .     7.0897    21.0955    13.2770  0.0  0.0  ?  ?  ?  ?  ?  .   1099  HOH B    O     1
+ATOM   3358 H   H1   . HOH  B ?  1099 .     6.9599    21.4002    12.3789  0.0  0.0  ?  ?  ?  ?  ?  .   1099  HOH B   H1     1
+ATOM   3359 H   H2   . HOH  B ?  1099 .     7.6846    20.3503    13.1939  0.0  0.0  ?  ?  ?  ?  ?  .   1099  HOH B   H2     1
+ATOM   3360 O   O    . HOH  B ?  1100 .   -20.5056    19.3677    13.1895  0.0  0.0  ?  ?  ?  ?  ?  .   1100  HOH B    O     1
+ATOM   3361 H   H1   . HOH  B ?  1100 .   -20.0586    19.4697    12.3492  0.0  0.0  ?  ?  ?  ?  ?  .   1100  HOH B   H1     1
+ATOM   3362 H   H2   . HOH  B ?  1100 .   -20.0470    18.6459    13.6193  0.0  0.0  ?  ?  ?  ?  ?  .   1100  HOH B   H2     1
+ATOM   3363 O   O    . HOH  B ?  1101 .    -2.8403    20.0599     8.7047  0.0  0.0  ?  ?  ?  ?  ?  .   1101  HOH B    O     1
+ATOM   3364 H   H1   . HOH  B ?  1101 .    -2.4469    20.3890     9.5129  0.0  0.0  ?  ?  ?  ?  ?  .   1101  HOH B   H1     1
+ATOM   3365 H   H2   . HOH  B ?  1101 .    -3.5054    19.4370     8.9978  0.0  0.0  ?  ?  ?  ?  ?  .   1101  HOH B   H2     1
+ATOM   3366 O   O    . HOH  B ?  1102 .     0.2443    21.2255    34.6805  0.0  0.0  ?  ?  ?  ?  ?  .   1102  HOH B    O     1
+ATOM   3367 H   H1   . HOH  B ?  1102 .     0.3828    20.7991    35.5262  0.0  0.0  ?  ?  ?  ?  ?  .   1102  HOH B   H1     1
+ATOM   3368 H   H2   . HOH  B ?  1102 .     0.9895    21.8187    34.5859  0.0  0.0  ?  ?  ?  ?  ?  .   1102  HOH B   H2     1
+ATOM   3369 O   O    . HOH  B ?  1103 .     9.0430    20.2904    29.5325  0.0  0.0  ?  ?  ?  ?  ?  .   1103  HOH B    O     1
+ATOM   3370 H   H1   . HOH  B ?  1103 .     9.7923    19.7762    29.2316  0.0  0.0  ?  ?  ?  ?  ?  .   1103  HOH B   H1     1
+ATOM   3371 H   H2   . HOH  B ?  1103 .     8.3556    19.6432    29.6901  0.0  0.0  ?  ?  ?  ?  ?  .   1103  HOH B   H2     1
+ATOM   3372 O   O    . HOH  B ?  1104 .     5.5110    19.6362    34.2390  0.0  0.0  ?  ?  ?  ?  ?  .   1104  HOH B    O     1
+ATOM   3373 H   H1   . HOH  B ?  1104 .     5.1690    18.9004    33.7311  0.0  0.0  ?  ?  ?  ?  ?  .   1104  HOH B   H1     1
+ATOM   3374 H   H2   . HOH  B ?  1104 .     6.4365    19.4288    34.3684  0.0  0.0  ?  ?  ?  ?  ?  .   1104  HOH B   H2     1
+ATOM   3375 O   O    . HOH  B ?  1105 .   -17.2978    22.1357     8.4507  0.0  0.0  ?  ?  ?  ?  ?  .   1105  HOH B    O     1
+ATOM   3376 H   H1   . HOH  B ?  1105 .   -17.5388    22.8976     7.9236  0.0  0.0  ?  ?  ?  ?  ?  .   1105  HOH B   H1     1
+ATOM   3377 H   H2   . HOH  B ?  1105 .   -17.9526    22.1098     9.1483  0.0  0.0  ?  ?  ?  ?  ?  .   1105  HOH B   H2     1
+ATOM   3378 O   O    . HOH  B ?  1106 .    -3.6772    18.7550    33.3441  0.0  0.0  ?  ?  ?  ?  ?  .   1106  HOH B    O     1
+ATOM   3379 H   H1   . HOH  B ?  1106 .    -3.0176    18.5367    34.0026  0.0  0.0  ?  ?  ?  ?  ?  .   1106  HOH B   H1     1
+ATOM   3380 H   H2   . HOH  B ?  1106 .    -3.5534    19.6901    33.1813  0.0  0.0  ?  ?  ?  ?  ?  .   1106  HOH B   H2     1
+ATOM   3381 O   O    . HOH  B ?  1107 .     3.2925    19.6698    31.3693  0.0  0.0  ?  ?  ?  ?  ?  .   1107  HOH B    O     1
+ATOM   3382 H   H1   . HOH  B ?  1107 .     2.4487    19.3524    31.0477  0.0  0.0  ?  ?  ?  ?  ?  .   1107  HOH B   H1     1
+ATOM   3383 H   H2   . HOH  B ?  1107 .     3.6354    18.9481    31.8963  0.0  0.0  ?  ?  ?  ?  ?  .   1107  HOH B   H2     1
+ATOM   3384 O   O    . HOH  B ?  1108 .     2.2942    18.9594     6.8994  0.0  0.0  ?  ?  ?  ?  ?  .   1108  HOH B    O     1
+ATOM   3385 H   H1   . HOH  B ?  1108 .     2.8066    18.7773     7.6871  0.0  0.0  ?  ?  ?  ?  ?  .   1108  HOH B   H1     1
+ATOM   3386 H   H2   . HOH  B ?  1108 .     1.6940    19.6581     7.1598  0.0  0.0  ?  ?  ?  ?  ?  .   1108  HOH B   H2     1
+ATOM   3387 O   O    . HOH  B ?  1109 .   -19.7383    21.6428    27.2270  0.0  0.0  ?  ?  ?  ?  ?  .   1109  HOH B    O     1
+ATOM   3388 H   H1   . HOH  B ?  1109 .   -19.5584    21.7525    26.2932  0.0  0.0  ?  ?  ?  ?  ?  .   1109  HOH B   H1     1
+ATOM   3389 H   H2   . HOH  B ?  1109 .   -20.6913    21.6992    27.2960  0.0  0.0  ?  ?  ?  ?  ?  .   1109  HOH B   H2     1
+ATOM   3390 O   O    . HOH  B ?  1110 .     1.2408    23.2699    38.5103  0.0  0.0  ?  ?  ?  ?  ?  .   1110  HOH B    O     1
+ATOM   3391 H   H1   . HOH  B ?  1110 .     0.4428    22.7425    38.5470  0.0  0.0  ?  ?  ?  ?  ?  .   1110  HOH B   H1     1
+ATOM   3392 H   H2   . HOH  B ?  1110 .     1.3445    23.6104    39.3988  0.0  0.0  ?  ?  ?  ?  ?  .   1110  HOH B   H2     1
+ATOM   3393 O   O    . HOH  B ?  1111 .   -14.2498    20.1244    40.7000  0.0  0.0  ?  ?  ?  ?  ?  .   1111  HOH B    O     1
+ATOM   3394 H   H1   . HOH  B ?  1111 .   -13.7705    19.3919    40.3126  0.0  0.0  ?  ?  ?  ?  ?  .   1111  HOH B   H1     1
+ATOM   3395 H   H2   . HOH  B ?  1111 .   -14.5481    20.6393    39.9502  0.0  0.0  ?  ?  ?  ?  ?  .   1111  HOH B   H2     1
+ATOM   3396 O   O    . HOH  B ?  1112 .    -7.7839    22.3515    38.9283  0.0  0.0  ?  ?  ?  ?  ?  .   1112  HOH B    O     1
+ATOM   3397 H   H1   . HOH  B ?  1112 .    -8.3255    22.7871    38.2701  0.0  0.0  ?  ?  ?  ?  ?  .   1112  HOH B   H1     1
+ATOM   3398 H   H2   . HOH  B ?  1112 .    -6.9328    22.7847    38.8635  0.0  0.0  ?  ?  ?  ?  ?  .   1112  HOH B   H2     1
+ATOM   3399 O   O    . HOH  B ?  1113 .    -3.8753    22.6151    40.1155  0.0  0.0  ?  ?  ?  ?  ?  .   1113  HOH B    O     1
+ATOM   3400 H   H1   . HOH  B ?  1113 .    -3.6176    21.7711    39.7446  0.0  0.0  ?  ?  ?  ?  ?  .   1113  HOH B   H1     1
+ATOM   3401 H   H2   . HOH  B ?  1113 .    -4.4361    23.0096    39.4476  0.0  0.0  ?  ?  ?  ?  ?  .   1113  HOH B   H2     1
+ATOM   3402 O   O    . HOH  B ?  1114 .   -10.1432    21.0357    40.0682  0.0  0.0  ?  ?  ?  ?  ?  .   1114  HOH B    O     1
+ATOM   3403 H   H1   . HOH  B ?  1114 .   -10.7237    20.9411    39.3130  0.0  0.0  ?  ?  ?  ?  ?  .   1114  HOH B   H1     1
+ATOM   3404 H   H2   . HOH  B ?  1114 .    -9.4398    21.6072    39.7601  0.0  0.0  ?  ?  ?  ?  ?  .   1114  HOH B   H2     1
+ATOM   3405 O   O    . HOH  B ?  1115 .    -2.3818    23.5311    36.7592  0.0  0.0  ?  ?  ?  ?  ?  .   1115  HOH B    O     1
+ATOM   3406 H   H1   . HOH  B ?  1115 .    -1.9044    22.8852    37.2798  0.0  0.0  ?  ?  ?  ?  ?  .   1115  HOH B   H1     1
+ATOM   3407 H   H2   . HOH  B ?  1115 .    -3.1661    23.0688    36.4636  0.0  0.0  ?  ?  ?  ?  ?  .   1115  HOH B   H2     1
+ATOM   3408 O   O    . HOH  B ?  1116 .    -0.9858    21.6281    38.1733  0.0  0.0  ?  ?  ?  ?  ?  .   1116  HOH B    O     1
+ATOM   3409 H   H1   . HOH  B ?  1116 .    -0.3922    20.9911    37.7755  0.0  0.0  ?  ?  ?  ?  ?  .   1116  HOH B   H1     1
+ATOM   3410 H   H2   . HOH  B ?  1116 .    -1.6534    21.0962    38.6064  0.0  0.0  ?  ?  ?  ?  ?  .   1116  HOH B   H2     1
+ATOM   3411 O   O    . HOH  B ?  1117 .    -6.9673    19.7130    38.5148  0.0  0.0  ?  ?  ?  ?  ?  .   1117  HOH B    O     1
+ATOM   3412 H   H1   . HOH  B ?  1117 .    -7.7780    19.2109    38.4314  0.0  0.0  ?  ?  ?  ?  ?  .   1117  HOH B   H1     1
+ATOM   3413 H   H2   . HOH  B ?  1117 .    -7.2490    20.5741    38.8238  0.0  0.0  ?  ?  ?  ?  ?  .   1117  HOH B   H2     1
+ATOM   3414 O   O    . HOH  B ?  1118 .   -16.7288    19.6880    41.9180  0.0  0.0  ?  ?  ?  ?  ?  .   1118  HOH B    O     1
+ATOM   3415 H   H1   . HOH  B ?  1118 .   -15.8250    19.8170    41.6306  0.0  0.0  ?  ?  ?  ?  ?  .   1118  HOH B   H1     1
+ATOM   3416 H   H2   . HOH  B ?  1118 .   -16.9762    20.5234    42.3143  0.0  0.0  ?  ?  ?  ?  ?  .   1118  HOH B   H2     1
+ATOM   3417 O   O    . HOH  B ?  1119 .   -12.6859    22.7338    39.3878  0.0  0.0  ?  ?  ?  ?  ?  .   1119  HOH B    O     1
+ATOM   3418 H   H1   . HOH  B ?  1119 .   -12.8999    23.0206    40.2757  0.0  0.0  ?  ?  ?  ?  ?  .   1119  HOH B   H1     1
+ATOM   3419 H   H2   . HOH  B ?  1119 .   -13.5124    22.4018    39.0372  0.0  0.0  ?  ?  ?  ?  ?  .   1119  HOH B   H2     1
+ATOM   3420 O   O    . HOH  B ?  1120 .   -11.6022    20.0917    37.8672  0.0  0.0  ?  ?  ?  ?  ?  .   1120  HOH B    O     1
+ATOM   3421 H   H1   . HOH  B ?  1120 .   -12.1196    19.3011    37.7140  0.0  0.0  ?  ?  ?  ?  ?  .   1120  HOH B   H1     1
+ATOM   3422 H   H2   . HOH  B ?  1120 .   -12.1282    20.7988    37.4936  0.0  0.0  ?  ?  ?  ?  ?  .   1120  HOH B   H2     1
+ATOM   3423 O   O    . HOH  B ?  1121 .     8.9220    19.4327    41.2749  0.0  0.0  ?  ?  ?  ?  ?  .   1121  HOH B    O     1
+ATOM   3424 H   H1   . HOH  B ?  1121 .     8.2096    20.0714    41.2498  0.0  0.0  ?  ?  ?  ?  ?  .   1121  HOH B   H1     1
+ATOM   3425 H   H2   . HOH  B ?  1121 .     8.7128    18.8122    40.5767  0.0  0.0  ?  ?  ?  ?  ?  .   1121  HOH B   H2     1
+ATOM   3426 O   O    . HOH  B ?  1122 .   -19.2737    21.6393    36.8555  0.0  0.0  ?  ?  ?  ?  ?  .   1122  HOH B    O     1
+ATOM   3427 H   H1   . HOH  B ?  1122 .   -18.9564    22.5206    36.6584  0.0  0.0  ?  ?  ?  ?  ?  .   1122  HOH B   H1     1
+ATOM   3428 H   H2   . HOH  B ?  1122 .   -20.1212    21.7783    37.2782  0.0  0.0  ?  ?  ?  ?  ?  .   1122  HOH B   H2     1
+ATOM   3429 O   O    . HOH  B ?  1123 .    -9.0618    23.9196    37.0631  0.0  0.0  ?  ?  ?  ?  ?  .   1123  HOH B    O     1
+ATOM   3430 H   H1   . HOH  B ?  1123 .    -9.8062    24.1551    37.6169  0.0  0.0  ?  ?  ?  ?  ?  .   1123  HOH B   H1     1
+ATOM   3431 H   H2   . HOH  B ?  1123 .    -8.6808    24.7585    36.8037  0.0  0.0  ?  ?  ?  ?  ?  .   1123  HOH B   H2     1
+ATOM   3432 O   O    . HOH  B ?  1124 .   -15.1617    21.8292    38.6454  0.0  0.0  ?  ?  ?  ?  ?  .   1124  HOH B    O     1
+ATOM   3433 H   H1   . HOH  B ?  1124 .   -15.5135    22.6221    39.0501  0.0  0.0  ?  ?  ?  ?  ?  .   1124  HOH B   H1     1
+ATOM   3434 H   H2   . HOH  B ?  1124 .   -15.9294    21.2799    38.4868  0.0  0.0  ?  ?  ?  ?  ?  .   1124  HOH B   H2     1
+ATOM   3435 O   O    . HOH  B ?  1125 .    -1.7231    18.6024    41.3545  0.0  0.0  ?  ?  ?  ?  ?  .   1125  HOH B    O     1
+ATOM   3436 H   H1   . HOH  B ?  1125 .    -2.1408    19.0884    42.0655  0.0  0.0  ?  ?  ?  ?  ?  .   1125  HOH B   H1     1
+ATOM   3437 H   H2   . HOH  B ?  1125 .    -0.9412    18.2197    41.7525  0.0  0.0  ?  ?  ?  ?  ?  .   1125  HOH B   H2     1
+ATOM   3438 O   O    . HOH  B ?  1126 .     8.0246    22.2954    37.5167  0.0  0.0  ?  ?  ?  ?  ?  .   1126  HOH B    O     1
+ATOM   3439 H   H1   . HOH  B ?  1126 .     7.2879    22.0063    38.0551  0.0  0.0  ?  ?  ?  ?  ?  .   1126  HOH B   H1     1
+ATOM   3440 H   H2   . HOH  B ?  1126 .     7.6220    22.8009    36.8106  0.0  0.0  ?  ?  ?  ?  ?  .   1126  HOH B   H2     1
+ATOM   3441 O   O    . HOH  B ?  1127 .     5.6710    21.4579    38.8250  0.0  0.0  ?  ?  ?  ?  ?  .   1127  HOH B    O     1
+ATOM   3442 H   H1   . HOH  B ?  1127 .     4.9776    21.8963    38.3319  0.0  0.0  ?  ?  ?  ?  ?  .   1127  HOH B   H1     1
+ATOM   3443 H   H2   . HOH  B ?  1127 .     5.2923    20.6146    39.0735  0.0  0.0  ?  ?  ?  ?  ?  .   1127  HOH B   H2     1
+ATOM   3444 O   O    . HOH  B ?  1128 .    -2.9334    20.0752    39.3559  0.0  0.0  ?  ?  ?  ?  ?  .   1128  HOH B    O     1
+ATOM   3445 H   H1   . HOH  B ?  1128 .    -2.4557    19.6345    40.0586  0.0  0.0  ?  ?  ?  ?  ?  .   1128  HOH B   H1     1
+ATOM   3446 H   H2   . HOH  B ?  1128 .    -3.6209    19.4569    39.1085  0.0  0.0  ?  ?  ?  ?  ?  .   1128  HOH B   H2     1
+ATOM   3447 O   O    . HOH  B ?  1129 .   -17.3447    20.3555    38.3123  0.0  0.0  ?  ?  ?  ?  ?  .   1129  HOH B    O     1
+ATOM   3448 H   H1   . HOH  B ?  1129 .   -18.0045    20.8478    37.8240  0.0  0.0  ?  ?  ?  ?  ?  .   1129  HOH B   H1     1
+ATOM   3449 H   H2   . HOH  B ?  1129 .   -17.7049    19.4711    38.3778  0.0  0.0  ?  ?  ?  ?  ?  .   1129  HOH B   H2     1
+ATOM   3450 O   O    . HOH  B ?  1130 .     0.7727    19.8904    36.9943  0.0  0.0  ?  ?  ?  ?  ?  .   1130  HOH B    O     1
+ATOM   3451 H   H1   . HOH  B ?  1130 .     0.4889    18.9865    37.1310  0.0  0.0  ?  ?  ?  ?  ?  .   1130  HOH B   H1     1
+ATOM   3452 H   H2   . HOH  B ?  1130 .     1.7200    19.8285    36.8718  0.0  0.0  ?  ?  ?  ?  ?  .   1130  HOH B   H2     1
+ATOM   3453 O   O    . HOH  B ?  1131 .    13.0952     2.0151    20.7344  0.0  0.0  ?  ?  ?  ?  ?  .   1131  HOH B    O     1
+ATOM   3454 H   H1   . HOH  B ?  1131 .    13.0227     2.9283    21.0118  0.0  0.0  ?  ?  ?  ?  ?  .   1131  HOH B   H1     1
+ATOM   3455 H   H2   . HOH  B ?  1131 .    12.9369     1.5089    21.5313  0.0  0.0  ?  ?  ?  ?  ?  .   1131  HOH B   H2     1
+ATOM   3456 O   O    . HOH  B ?  1132 .    10.0493     2.9847    14.6218  0.0  0.0  ?  ?  ?  ?  ?  .   1132  HOH B    O     1
+ATOM   3457 H   H1   . HOH  B ?  1132 .     9.3966     3.5100    14.1588  0.0  0.0  ?  ?  ?  ?  ?  .   1132  HOH B   H1     1
+ATOM   3458 H   H2   . HOH  B ?  1132 .    10.3814     2.3774    13.9606  0.0  0.0  ?  ?  ?  ?  ?  .   1132  HOH B   H2     1
+ATOM   3459 O   O    . HOH  B ?  1133 .    12.8110    -4.0719    34.5908  0.0  0.0  ?  ?  ?  ?  ?  .   1133  HOH B    O     1
+ATOM   3460 H   H1   . HOH  B ?  1133 .    13.2828    -3.3797    35.0539  0.0  0.0  ?  ?  ?  ?  ?  .   1133  HOH B   H1     1
+ATOM   3461 H   H2   . HOH  B ?  1133 .    13.4134    -4.3537    33.9023  0.0  0.0  ?  ?  ?  ?  ?  .   1133  HOH B   H2     1
+ATOM   3462 O   O    . HOH  B ?  1134 .    11.5946    10.2638     9.6415  0.0  0.0  ?  ?  ?  ?  ?  .   1134  HOH B    O     1
+ATOM   3463 H   H1   . HOH  B ?  1134 .    11.2842    11.0708    10.0521  0.0  0.0  ?  ?  ?  ?  ?  .   1134  HOH B   H1     1
+ATOM   3464 H   H2   . HOH  B ?  1134 .    11.2375     9.5638    10.1880  0.0  0.0  ?  ?  ?  ?  ?  .   1134  HOH B   H2     1
+ATOM   3465 O   O    . HOH  B ?  1135 .    14.0041    17.4010    32.8639  0.0  0.0  ?  ?  ?  ?  ?  .   1135  HOH B    O     1
+ATOM   3466 H   H1   . HOH  B ?  1135 .    13.9727    16.4468    32.7956  0.0  0.0  ?  ?  ?  ?  ?  .   1135  HOH B   H1     1
+ATOM   3467 H   H2   . HOH  B ?  1135 .    13.4281    17.7107    32.1650  0.0  0.0  ?  ?  ?  ?  ?  .   1135  HOH B   H2     1
+ATOM   3468 O   O    . HOH  B ?  1136 .    10.7684    -3.5461    11.8777  0.0  0.0  ?  ?  ?  ?  ?  .   1136  HOH B    O     1
+ATOM   3469 H   H1   . HOH  B ?  1136 .    10.6880    -4.3810    11.4165  0.0  0.0  ?  ?  ?  ?  ?  .   1136  HOH B   H1     1
+ATOM   3470 H   H2   . HOH  B ?  1136 .    11.6960    -3.4867    12.1066  0.0  0.0  ?  ?  ?  ?  ?  .   1136  HOH B   H2     1
+ATOM   3471 O   O    . HOH  B ?  1137 .    15.3042   -10.0798    23.5180  0.0  0.0  ?  ?  ?  ?  ?  .   1137  HOH B    O     1
+ATOM   3472 H   H1   . HOH  B ?  1137 .    14.5497    -9.5511    23.2583  0.0  0.0  ?  ?  ?  ?  ?  .   1137  HOH B   H1     1
+ATOM   3473 H   H2   . HOH  B ?  1137 .    16.0628    -9.5361    23.3055  0.0  0.0  ?  ?  ?  ?  ?  .   1137  HOH B   H2     1
+ATOM   3474 O   O    . HOH  B ?  1138 .    13.7373    -6.9451    20.2702  0.0  0.0  ?  ?  ?  ?  ?  .   1138  HOH B    O     1
+ATOM   3475 H   H1   . HOH  B ?  1138 .    13.0346    -6.6588    19.6867  0.0  0.0  ?  ?  ?  ?  ?  .   1138  HOH B   H1     1
+ATOM   3476 H   H2   . HOH  B ?  1138 .    14.5411    -6.7766    19.7785  0.0  0.0  ?  ?  ?  ?  ?  .   1138  HOH B   H2     1
+ATOM   3477 O   O    . HOH  B ?  1139 .    12.8054    12.2503    11.9053  0.0  0.0  ?  ?  ?  ?  ?  .   1139  HOH B    O     1
+ATOM   3478 H   H1   . HOH  B ?  1139 .    12.7924    12.4140    12.8483  0.0  0.0  ?  ?  ?  ?  ?  .   1139  HOH B   H1     1
+ATOM   3479 H   H2   . HOH  B ?  1139 .    13.1883    11.3774    11.8185  0.0  0.0  ?  ?  ?  ?  ?  .   1139  HOH B   H2     1
+ATOM   3480 O   O    . HOH  B ?  1140 .    12.4534     0.1956    22.7505  0.0  0.0  ?  ?  ?  ?  ?  .   1140  HOH B    O     1
+ATOM   3481 H   H1   . HOH  B ?  1140 .    11.6103    -0.1231    22.4281  0.0  0.0  ?  ?  ?  ?  ?  .   1140  HOH B   H1     1
+ATOM   3482 H   H2   . HOH  B ?  1140 .    12.4706    -0.0617    23.6723  0.0  0.0  ?  ?  ?  ?  ?  .   1140  HOH B   H2     1
+ATOM   3483 O   O    . HOH  B ?  1141 .    14.1467    -8.2311    15.7906  0.0  0.0  ?  ?  ?  ?  ?  .   1141  HOH B    O     1
+ATOM   3484 H   H1   . HOH  B ?  1141 .    13.2580    -8.3691    16.1184  0.0  0.0  ?  ?  ?  ?  ?  .   1141  HOH B   H1     1
+ATOM   3485 H   H2   . HOH  B ?  1141 .    14.2639    -7.2812    15.8076  0.0  0.0  ?  ?  ?  ?  ?  .   1141  HOH B   H2     1
+ATOM   3486 O   O    . HOH  B ?  1142 .    12.4044    -0.6194    25.4005  0.0  0.0  ?  ?  ?  ?  ?  .   1142  HOH B    O     1
+ATOM   3487 H   H1   . HOH  B ?  1142 .    13.0935    -1.1589    25.7882  0.0  0.0  ?  ?  ?  ?  ?  .   1142  HOH B   H1     1
+ATOM   3488 H   H2   . HOH  B ?  1142 .    12.3814     0.1679    25.9444  0.0  0.0  ?  ?  ?  ?  ?  .   1142  HOH B   H2     1
+ATOM   3489 O   O    . HOH  B ?  1143 .     9.9947    -7.7194    18.4605  0.0  0.0  ?  ?  ?  ?  ?  .   1143  HOH B    O     1
+ATOM   3490 H   H1   . HOH  B ?  1143 .    10.5255    -8.1969    17.8230  0.0  0.0  ?  ?  ?  ?  ?  .   1143  HOH B   H1     1
+ATOM   3491 H   H2   . HOH  B ?  1143 .    10.5391    -6.9748    18.7164  0.0  0.0  ?  ?  ?  ?  ?  .   1143  HOH B   H2     1
+ATOM   3492 O   O    . HOH  B ?  1144 .    12.5058     4.7154    21.2161  0.0  0.0  ?  ?  ?  ?  ?  .   1144  HOH B    O     1
+ATOM   3493 H   H1   . HOH  B ?  1144 .    12.8729     5.5775    21.4114  0.0  0.0  ?  ?  ?  ?  ?  .   1144  HOH B   H1     1
+ATOM   3494 H   H2   . HOH  B ?  1144 .    11.7903     4.6114    21.8433  0.0  0.0  ?  ?  ?  ?  ?  .   1144  HOH B   H2     1
+ATOM   3495 O   O    . HOH  B ?  1145 .    14.1609    -4.7966    27.0865  0.0  0.0  ?  ?  ?  ?  ?  .   1145  HOH B    O     1
+ATOM   3496 H   H1   . HOH  B ?  1145 .    14.3149    -4.7598    26.1425  0.0  0.0  ?  ?  ?  ?  ?  .   1145  HOH B   H1     1
+ATOM   3497 H   H2   . HOH  B ?  1145 .    14.6255    -5.5822    27.3751  0.0  0.0  ?  ?  ?  ?  ?  .   1145  HOH B   H2     1
+ATOM   3498 O   O    . HOH  B ?  1146 .    14.4133    13.9601    19.8128  0.0  0.0  ?  ?  ?  ?  ?  .   1146  HOH B    O     1
+ATOM   3499 H   H1   . HOH  B ?  1146 .    14.9826    13.7411    19.0750  0.0  0.0  ?  ?  ?  ?  ?  .   1146  HOH B   H1     1
+ATOM   3500 H   H2   . HOH  B ?  1146 .    14.0801    14.8337    19.6078  0.0  0.0  ?  ?  ?  ?  ?  .   1146  HOH B   H2     1
+ATOM   3501 O   O    . HOH  B ?  1147 .    13.2384    -3.4114    12.9191  0.0  0.0  ?  ?  ?  ?  ?  .   1147  HOH B    O     1
+ATOM   3502 H   H1   . HOH  B ?  1147 .    13.1831    -3.0545    13.8055  0.0  0.0  ?  ?  ?  ?  ?  .   1147  HOH B   H1     1
+ATOM   3503 H   H2   . HOH  B ?  1147 .    14.1481    -3.6959    12.8312  0.0  0.0  ?  ?  ?  ?  ?  .   1147  HOH B   H2     1
+ATOM   3504 O   O    . HOH  B ?  1148 .    13.6471    17.1240    21.5393  0.0  0.0  ?  ?  ?  ?  ?  .   1148  HOH B    O     1
+ATOM   3505 H   H1   . HOH  B ?  1148 .    13.7071    17.0199    20.5897  0.0  0.0  ?  ?  ?  ?  ?  .   1148  HOH B   H1     1
+ATOM   3506 H   H2   . HOH  B ?  1148 .    14.5362    17.3499    21.8126  0.0  0.0  ?  ?  ?  ?  ?  .   1148  HOH B   H2     1
+ATOM   3507 O   O    . HOH  B ?  1149 .    10.9899     5.9699    35.8376  0.0  0.0  ?  ?  ?  ?  ?  .   1149  HOH B    O     1
+ATOM   3508 H   H1   . HOH  B ?  1149 .    11.5290     6.3900    36.5077  0.0  0.0  ?  ?  ?  ?  ?  .   1149  HOH B   H1     1
+ATOM   3509 H   H2   . HOH  B ?  1149 .    11.6195     5.5498    35.2516  0.0  0.0  ?  ?  ?  ?  ?  .   1149  HOH B   H2     1
+ATOM   3510 O   O    . HOH  B ?  1150 .    12.3339     1.9095    18.1679  0.0  0.0  ?  ?  ?  ?  ?  .   1150  HOH B    O     1
+ATOM   3511 H   H1   . HOH  B ?  1150 .    12.6873     1.8670    19.0565  0.0  0.0  ?  ?  ?  ?  ?  .   1150  HOH B   H1     1
+ATOM   3512 H   H2   . HOH  B ?  1150 .    12.2828     2.8456    17.9745  0.0  0.0  ?  ?  ?  ?  ?  .   1150  HOH B   H2     1
+ATOM   3513 O   O    . HOH  B ?  1151 .    13.4416    -0.4119    17.2471  0.0  0.0  ?  ?  ?  ?  ?  .   1151  HOH B    O     1
+ATOM   3514 H   H1   . HOH  B ?  1151 .    13.0512     0.4461    17.4136  0.0  0.0  ?  ?  ?  ?  ?  .   1151  HOH B   H1     1
+ATOM   3515 H   H2   . HOH  B ?  1151 .    14.2907    -0.3787    17.6878  0.0  0.0  ?  ?  ?  ?  ?  .   1151  HOH B   H2     1
+ATOM   3516 O   O    . HOH  B ?  1152 .    11.5734    -8.8783    16.4751  0.0  0.0  ?  ?  ?  ?  ?  .   1152  HOH B    O     1
+ATOM   3517 H   H1   . HOH  B ?  1152 .    11.2096    -8.3603    15.7571  0.0  0.0  ?  ?  ?  ?  ?  .   1152  HOH B   H1     1
+ATOM   3518 H   H2   . HOH  B ?  1152 .    11.2783    -9.7719    16.2999  0.0  0.0  ?  ?  ?  ?  ?  .   1152  HOH B   H2     1
+ATOM   3519 O   O    . HOH  B ?  1153 .    12.1931     4.6365    18.4625  0.0  0.0  ?  ?  ?  ?  ?  .   1153  HOH B    O     1
+ATOM   3520 H   H1   . HOH  B ?  1153 .    12.2951     4.6208    19.4141  0.0  0.0  ?  ?  ?  ?  ?  .   1153  HOH B   H1     1
+ATOM   3521 H   H2   . HOH  B ?  1153 .    12.4659     5.5175    18.2064  0.0  0.0  ?  ?  ?  ?  ?  .   1153  HOH B   H2     1
+ATOM   3522 O   O    . HOH  B ?  1154 .    12.4180    16.2000    13.4222  0.0  0.0  ?  ?  ?  ?  ?  .   1154  HOH B    O     1
+ATOM   3523 H   H1   . HOH  B ?  1154 .    11.7233    16.2722    12.7677  0.0  0.0  ?  ?  ?  ?  ?  .   1154  HOH B   H1     1
+ATOM   3524 H   H2   . HOH  B ?  1154 .    13.2296    16.2625    12.9185  0.0  0.0  ?  ?  ?  ?  ?  .   1154  HOH B   H2     1
+ATOM   3525 O   O    . HOH  B ?  1155 .    11.3995    10.5916    23.9270  0.0  0.0  ?  ?  ?  ?  ?  .   1155  HOH B    O     1
+ATOM   3526 H   H1   . HOH  B ?  1155 .    12.2981    10.8918    23.7906  0.0  0.0  ?  ?  ?  ?  ?  .   1155  HOH B   H1     1
+ATOM   3527 H   H2   . HOH  B ?  1155 .    10.9539    11.3402    24.3237  0.0  0.0  ?  ?  ?  ?  ?  .   1155  HOH B   H2     1
+ATOM   3528 O   O    . HOH  B ?  1156 .    13.4385   -11.3233    18.2740  0.0  0.0  ?  ?  ?  ?  ?  .   1156  HOH B    O     1
+ATOM   3529 H   H1   . HOH  B ?  1156 .    13.1728   -11.8619    17.5286  0.0  0.0  ?  ?  ?  ?  ?  .   1156  HOH B   H1     1
+ATOM   3530 H   H2   . HOH  B ?  1156 .    12.6149   -11.0340    18.6667  0.0  0.0  ?  ?  ?  ?  ?  .   1156  HOH B   H2     1
+ATOM   3531 O   O    . HOH  B ?  1157 .    12.4769     4.4838    14.3966  0.0  0.0  ?  ?  ?  ?  ?  .   1157  HOH B    O     1
+ATOM   3532 H   H1   . HOH  B ?  1157 .    12.3270     4.3700    13.4581  0.0  0.0  ?  ?  ?  ?  ?  .   1157  HOH B   H1     1
+ATOM   3533 H   H2   . HOH  B ?  1157 .    11.7408     4.0357    14.8133  0.0  0.0  ?  ?  ?  ?  ?  .   1157  HOH B   H2     1
+ATOM   3534 O   O    . HOH  B ?  1158 .    13.3445    -8.3843    22.6421  0.0  0.0  ?  ?  ?  ?  ?  .   1158  HOH B    O     1
+ATOM   3535 H   H1   . HOH  B ?  1158 .    13.4360    -7.9354    21.8017  0.0  0.0  ?  ?  ?  ?  ?  .   1158  HOH B   H1     1
+ATOM   3536 H   H2   . HOH  B ?  1158 .    12.5202    -8.0560    23.0011  0.0  0.0  ?  ?  ?  ?  ?  .   1158  HOH B   H2     1
+ATOM   3537 O   O    . HOH  B ?  1159 .    14.4728    17.4789    16.4675  0.0  0.0  ?  ?  ?  ?  ?  .   1159  HOH B    O     1
+ATOM   3538 H   H1   . HOH  B ?  1159 .    15.0641    17.3111    15.7338  0.0  0.0  ?  ?  ?  ?  ?  .   1159  HOH B   H1     1
+ATOM   3539 H   H2   . HOH  B ?  1159 .    14.4064    18.4329    16.5090  0.0  0.0  ?  ?  ?  ?  ?  .   1159  HOH B   H2     1
+ATOM   3540 O   O    . HOH  B ?  1160 .    13.6310     1.1803    31.3779  0.0  0.0  ?  ?  ?  ?  ?  .   1160  HOH B    O     1
+ATOM   3541 H   H1   . HOH  B ?  1160 .    14.3057     1.4175    32.0140  0.0  0.0  ?  ?  ?  ?  ?  .   1160  HOH B   H1     1
+ATOM   3542 H   H2   . HOH  B ?  1160 .    12.9424     0.7692    31.9005  0.0  0.0  ?  ?  ?  ?  ?  .   1160  HOH B   H2     1
+ATOM   3543 O   O    . HOH  B ?  1161 .    12.6076     6.9419     7.1313  0.0  0.0  ?  ?  ?  ?  ?  .   1161  HOH B    O     1
+ATOM   3544 H   H1   . HOH  B ?  1161 .    12.5660     7.8981     7.1390  0.0  0.0  ?  ?  ?  ?  ?  .   1161  HOH B   H1     1
+ATOM   3545 H   H2   . HOH  B ?  1161 .    13.5379     6.7430     7.0248  0.0  0.0  ?  ?  ?  ?  ?  .   1161  HOH B   H2     1
+ATOM   3546 O   O    . HOH  B ?  1162 .    12.7575     1.3897     9.3824  0.0  0.0  ?  ?  ?  ?  ?  .   1162  HOH B    O     1
+ATOM   3547 H   H1   . HOH  B ?  1162 .    11.8263     1.2378     9.5436  0.0  0.0  ?  ?  ?  ?  ?  .   1162  HOH B   H1     1
+ATOM   3548 H   H2   . HOH  B ?  1162 .    12.8372     2.3411     9.3140  0.0  0.0  ?  ?  ?  ?  ?  .   1162  HOH B   H2     1
+ATOM   3549 O   O    . HOH  B ?  1163 .    12.5104    -1.5843    19.6485  0.0  0.0  ?  ?  ?  ?  ?  .   1163  HOH B    O     1
+ATOM   3550 H   H1   . HOH  B ?  1163 .    11.7051    -1.1099    19.8552  0.0  0.0  ?  ?  ?  ?  ?  .   1163  HOH B   H1     1
+ATOM   3551 H   H2   . HOH  B ?  1163 .    12.7271    -1.3123    18.7568  0.0  0.0  ?  ?  ?  ?  ?  .   1163  HOH B   H2     1
+ATOM   3552 O   O    . HOH  B ?  1164 .    13.5814    -9.5510    29.7086  0.0  0.0  ?  ?  ?  ?  ?  .   1164  HOH B    O     1
+ATOM   3553 H   H1   . HOH  B ?  1164 .    14.2469    -9.2239    30.3138  0.0  0.0  ?  ?  ?  ?  ?  .   1164  HOH B   H1     1
+ATOM   3554 H   H2   . HOH  B ?  1164 .    13.1436    -8.7638    29.3849  0.0  0.0  ?  ?  ?  ?  ?  .   1164  HOH B   H2     1
+ATOM   3555 O   O    . HOH  B ?  1165 .    10.8465   -10.1252    35.8593  0.0  0.0  ?  ?  ?  ?  ?  .   1165  HOH B    O     1
+ATOM   3556 H   H1   . HOH  B ?  1165 .    11.5370    -9.5197    36.1293  0.0  0.0  ?  ?  ?  ?  ?  .   1165  HOH B   H1     1
+ATOM   3557 H   H2   . HOH  B ?  1165 .    10.0716    -9.5734    35.7530  0.0  0.0  ?  ?  ?  ?  ?  .   1165  HOH B   H2     1
+ATOM   3558 O   O    . HOH  B ?  1166 .    12.1423    17.4591    34.9039  0.0  0.0  ?  ?  ?  ?  ?  .   1166  HOH B    O     1
+ATOM   3559 H   H1   . HOH  B ?  1166 .    12.9377    17.5366    34.3771  0.0  0.0  ?  ?  ?  ?  ?  .   1166  HOH B   H1     1
+ATOM   3560 H   H2   . HOH  B ?  1166 .    12.1854    18.1959    35.5134  0.0  0.0  ?  ?  ?  ?  ?  .   1166  HOH B   H2     1
+ATOM   3561 O   O    . HOH  B ?  1167 .     9.6175    18.2425     8.8307  0.0  0.0  ?  ?  ?  ?  ?  .   1167  HOH B    O     1
+ATOM   3562 H   H1   . HOH  B ?  1167 .     9.4901    18.7132     8.0070  0.0  0.0  ?  ?  ?  ?  ?  .   1167  HOH B   H1     1
+ATOM   3563 H   H2   . HOH  B ?  1167 .    10.4265    17.7475     8.7016  0.0  0.0  ?  ?  ?  ?  ?  .   1167  HOH B   H2     1
+ATOM   3564 O   O    . HOH  B ?  1168 .    11.7309    -1.1652    32.1358  0.0  0.0  ?  ?  ?  ?  ?  .   1168  HOH B    O     1
+ATOM   3565 H   H1   . HOH  B ?  1168 .    12.6183    -1.3432    32.4473  0.0  0.0  ?  ?  ?  ?  ?  .   1168  HOH B   H1     1
+ATOM   3566 H   H2   . HOH  B ?  1168 .    11.6754    -1.6210    31.2959  0.0  0.0  ?  ?  ?  ?  ?  .   1168  HOH B   H2     1
+ATOM   3567 O   O    . HOH  B ?  1169 .     9.6848    -2.8786    27.9039  0.0  0.0  ?  ?  ?  ?  ?  .   1169  HOH B    O     1
+ATOM   3568 H   H1   . HOH  B ?  1169 .     9.1392    -3.6569    27.7901  0.0  0.0  ?  ?  ?  ?  ?  .   1169  HOH B   H1     1
+ATOM   3569 H   H2   . HOH  B ?  1169 .     9.1862    -2.3214    28.5016  0.0  0.0  ?  ?  ?  ?  ?  .   1169  HOH B   H2     1
+ATOM   3570 O   O    . HOH  B ?  1170 .    11.5675     2.7997    36.0519  0.0  0.0  ?  ?  ?  ?  ?  .   1170  HOH B    O     1
+ATOM   3571 H   H1   . HOH  B ?  1170 .    12.0531     3.4334    35.5239  0.0  0.0  ?  ?  ?  ?  ?  .   1170  HOH B   H1     1
+ATOM   3572 H   H2   . HOH  B ?  1170 .    11.7471     3.0538    36.9571  0.0  0.0  ?  ?  ?  ?  ?  .   1170  HOH B   H2     1
+ATOM   3573 O   O    . HOH  B ?  1171 .    10.1296    -7.8974    30.4574  0.0  0.0  ?  ?  ?  ?  ?  .   1171  HOH B    O     1
+ATOM   3574 H   H1   . HOH  B ?  1171 .     9.7998    -8.7707    30.2455  0.0  0.0  ?  ?  ?  ?  ?  .   1171  HOH B   H1     1
+ATOM   3575 H   H2   . HOH  B ?  1171 .    10.8768    -7.7746    29.8718  0.0  0.0  ?  ?  ?  ?  ?  .   1171  HOH B   H2     1
+ATOM   3576 O   O    . HOH  B ?  1172 .    11.0146    -4.0944    16.5885  0.0  0.0  ?  ?  ?  ?  ?  .   1172  HOH B    O     1
+ATOM   3577 H   H1   . HOH  B ?  1172 .    10.5309    -4.4181    15.8286  0.0  0.0  ?  ?  ?  ?  ?  .   1172  HOH B   H1     1
+ATOM   3578 H   H2   . HOH  B ?  1172 .    11.6823    -3.5162    16.2195  0.0  0.0  ?  ?  ?  ?  ?  .   1172  HOH B   H2     1
+ATOM   3579 O   O    . HOH  B ?  1173 .    12.9946     7.2780    17.8984  0.0  0.0  ?  ?  ?  ?  ?  .   1173  HOH B    O     1
+ATOM   3580 H   H1   . HOH  B ?  1173 .    13.9282     7.4665    17.9939  0.0  0.0  ?  ?  ?  ?  ?  .   1173  HOH B   H1     1
+ATOM   3581 H   H2   . HOH  B ?  1173 .    12.8489     7.2603    16.9526  0.0  0.0  ?  ?  ?  ?  ?  .   1173  HOH B   H2     1
+ATOM   3582 O   O    . HOH  B ?  1174 .    11.7347    -5.6640    18.7889  0.0  0.0  ?  ?  ?  ?  ?  .   1174  HOH B    O     1
+ATOM   3583 H   H1   . HOH  B ?  1174 .    11.5686    -5.1258    18.0150  0.0  0.0  ?  ?  ?  ?  ?  .   1174  HOH B   H1     1
+ATOM   3584 H   H2   . HOH  B ?  1174 .    11.7356    -5.0431    19.5174  0.0  0.0  ?  ?  ?  ?  ?  .   1174  HOH B   H2     1
+ATOM   3585 O   O    . HOH  B ?  1175 .    12.3135    13.9233    26.3342  0.0  0.0  ?  ?  ?  ?  ?  .   1175  HOH B    O     1
+ATOM   3586 H   H1   . HOH  B ?  1175 .    13.1995    13.7145    26.0380  0.0  0.0  ?  ?  ?  ?  ?  .   1175  HOH B   H1     1
+ATOM   3587 H   H2   . HOH  B ?  1175 .    12.2422    14.8718    26.2278  0.0  0.0  ?  ?  ?  ?  ?  .   1175  HOH B   H2     1
+ATOM   3588 O   O    . HOH  B ?  1176 .     8.5997    10.5587    11.2011  0.0  0.0  ?  ?  ?  ?  ?  .   1176  HOH B    O     1
+ATOM   3589 H   H1   . HOH  B ?  1176 .     8.4194    11.0674    10.4105  0.0  0.0  ?  ?  ?  ?  ?  .   1176  HOH B   H1     1
+ATOM   3590 H   H2   . HOH  B ?  1176 .     8.4290     9.6518    10.9471  0.0  0.0  ?  ?  ?  ?  ?  .   1176  HOH B   H2     1
+ATOM   3591 O   O    . HOH  B ?  1177 .    14.0349    11.5818    23.6358  0.0  0.0  ?  ?  ?  ?  ?  .   1177  HOH B    O     1
+ATOM   3592 H   H1   . HOH  B ?  1177 .    14.1531    12.3462    24.1996  0.0  0.0  ?  ?  ?  ?  ?  .   1177  HOH B   H1     1
+ATOM   3593 H   H2   . HOH  B ?  1177 .    14.8919    11.1555    23.6266  0.0  0.0  ?  ?  ?  ?  ?  .   1177  HOH B   H2     1
+ATOM   3594 O   O    . HOH  B ?  1178 .    11.4544     8.1430    11.4921  0.0  0.0  ?  ?  ?  ?  ?  .   1178  HOH B    O     1
+ATOM   3595 H   H1   . HOH  B ?  1178 .    10.9851     8.0605    12.3223  0.0  0.0  ?  ?  ?  ?  ?  .   1178  HOH B   H1     1
+ATOM   3596 H   H2   . HOH  B ?  1178 .    12.3099     8.4976    11.7343  0.0  0.0  ?  ?  ?  ?  ?  .   1178  HOH B   H2     1
+ATOM   3597 O   O    . HOH  B ?  1179 .    14.5224     9.2808    21.1483  0.0  0.0  ?  ?  ?  ?  ?  .   1179  HOH B    O     1
+ATOM   3598 H   H1   . HOH  B ?  1179 .    14.0067    10.0867    21.1207  0.0  0.0  ?  ?  ?  ?  ?  .   1179  HOH B   H1     1
+ATOM   3599 H   H2   . HOH  B ?  1179 .    13.8999     8.6068    21.4211  0.0  0.0  ?  ?  ?  ?  ?  .   1179  HOH B   H2     1
+ATOM   3600 O   O    . HOH  B ?  1180 .    13.4179     4.0714     9.6659  0.0  0.0  ?  ?  ?  ?  ?  .   1180  HOH B    O     1
+ATOM   3601 H   H1   . HOH  B ?  1180 .    14.1627     4.6610     9.7839  0.0  0.0  ?  ?  ?  ?  ?  .   1180  HOH B   H1     1
+ATOM   3602 H   H2   . HOH  B ?  1180 .    12.9329     4.1296    10.4891  0.0  0.0  ?  ?  ?  ?  ?  .   1180  HOH B   H2     1
+ATOM   3603 O   O    . HOH  B ?  1181 .    12.8425     7.0842    15.1664  0.0  0.0  ?  ?  ?  ?  ?  .   1181  HOH B    O     1
+ATOM   3604 H   H1   . HOH  B ?  1181 .    13.7114     7.3600    14.8744  0.0  0.0  ?  ?  ?  ?  ?  .   1181  HOH B   H1     1
+ATOM   3605 H   H2   . HOH  B ?  1181 .    12.7815     6.1657    14.9040  0.0  0.0  ?  ?  ?  ?  ?  .   1181  HOH B   H2     1
+ATOM   3606 O   O    . HOH  B ?  1182 .    10.6882     6.5347     9.3812  0.0  0.0  ?  ?  ?  ?  ?  .   1182  HOH B    O     1
+ATOM   3607 H   H1   . HOH  B ?  1182 .    11.0893     7.0150    10.1055  0.0  0.0  ?  ?  ?  ?  ?  .   1182  HOH B   H1     1
+ATOM   3608 H   H2   . HOH  B ?  1182 .    11.3323     6.5838     8.6749  0.0  0.0  ?  ?  ?  ?  ?  .   1182  HOH B   H2     1
+ATOM   3609 O   O    . HOH  B ?  1183 .     9.9090     3.8910     9.7160  0.0  0.0  ?  ?  ?  ?  ?  .   1183  HOH B    O     1
+ATOM   3610 H   H1   . HOH  B ?  1183 .    10.0277     4.8349     9.6100  0.0  0.0  ?  ?  ?  ?  ?  .   1183  HOH B   H1     1
+ATOM   3611 H   H2   . HOH  B ?  1183 .    10.1314     3.5236     8.8606  0.0  0.0  ?  ?  ?  ?  ?  .   1183  HOH B   H2     1
+ATOM   3612 O   O    . HOH  B ?  1184 .    14.5081    11.2238    17.6788  0.0  0.0  ?  ?  ?  ?  ?  .   1184  HOH B    O     1
+ATOM   3613 H   H1   . HOH  B ?  1184 .    13.6916    11.1432    18.1718  0.0  0.0  ?  ?  ?  ?  ?  .   1184  HOH B   H1     1
+ATOM   3614 H   H2   . HOH  B ?  1184 .    15.1927    11.0040    18.3107  0.0  0.0  ?  ?  ?  ?  ?  .   1184  HOH B   H2     1
+ATOM   3615 O   O    . HOH  B ?  1185 .    13.2440    11.7385    20.9910  0.0  0.0  ?  ?  ?  ?  ?  .   1185  HOH B    O     1
+ATOM   3616 H   H1   . HOH  B ?  1185 .    13.6625    12.4958    20.5816  0.0  0.0  ?  ?  ?  ?  ?  .   1185  HOH B   H1     1
+ATOM   3617 H   H2   . HOH  B ?  1185 .    13.4822    11.8036    21.9158  0.0  0.0  ?  ?  ?  ?  ?  .   1185  HOH B   H2     1
+ATOM   3618 O   O    . HOH  B ?  1186 .     9.7221   -12.0576    33.9187  0.0  0.0  ?  ?  ?  ?  ?  .   1186  HOH B    O     1
+ATOM   3619 H   H1   . HOH  B ?  1186 .     9.8655   -12.1680    32.9787  0.0  0.0  ?  ?  ?  ?  ?  .   1186  HOH B   H1     1
+ATOM   3620 H   H2   . HOH  B ?  1186 .    10.4101   -11.4532    34.1970  0.0  0.0  ?  ?  ?  ?  ?  .   1186  HOH B   H2     1
+ATOM   3621 O   O    . HOH  B ?  1187 .    10.6035     4.8768    23.1881  0.0  0.0  ?  ?  ?  ?  ?  .   1187  HOH B    O     1
+ATOM   3622 H   H1   . HOH  B ?  1187 .     9.9680     4.4998    23.7966  0.0  0.0  ?  ?  ?  ?  ?  .   1187  HOH B   H1     1
+ATOM   3623 H   H2   . HOH  B ?  1187 .    10.1216     5.5699    22.7368  0.0  0.0  ?  ?  ?  ?  ?  .   1187  HOH B   H2     1
+ATOM   3624 O   O    . HOH  B ?  1188 .    11.8727     7.9554    24.5646  0.0  0.0  ?  ?  ?  ?  ?  .   1188  HOH B    O     1
+ATOM   3625 H   H1   . HOH  B ?  1188 .    11.5150     7.8335    25.4440  0.0  0.0  ?  ?  ?  ?  ?  .   1188  HOH B   H1     1
+ATOM   3626 H   H2   . HOH  B ?  1188 .    11.7576     8.8888    24.3860  0.0  0.0  ?  ?  ?  ?  ?  .   1188  HOH B   H2     1
+ATOM   3627 O   O    . HOH  B ?  1189 .    12.8109    12.6001    14.6420  0.0  0.0  ?  ?  ?  ?  ?  .   1189  HOH B    O     1
+ATOM   3628 H   H1   . HOH  B ?  1189 .    13.0657    13.4013    15.0997  0.0  0.0  ?  ?  ?  ?  ?  .   1189  HOH B   H1     1
+ATOM   3629 H   H2   . HOH  B ?  1189 .    11.8716    12.5181    14.8066  0.0  0.0  ?  ?  ?  ?  ?  .   1189  HOH B   H2     1
+ATOM   3630 O   O    . HOH  B ?  1190 .    13.1818    -9.1095    10.3064  0.0  0.0  ?  ?  ?  ?  ?  .   1190  HOH B    O     1
+ATOM   3631 H   H1   . HOH  B ?  1190 .    13.7694    -9.6517    10.8327  0.0  0.0  ?  ?  ?  ?  ?  .   1190  HOH B   H1     1
+ATOM   3632 H   H2   . HOH  B ?  1190 .    12.4984    -8.8335    10.9172  0.0  0.0  ?  ?  ?  ?  ?  .   1190  HOH B   H2     1
+ATOM   3633 O   O    . HOH  B ?  1191 .    11.3243    18.0987    22.5725  0.0  0.0  ?  ?  ?  ?  ?  .   1191  HOH B    O     1
+ATOM   3634 H   H1   . HOH  B ?  1191 .    11.3283    19.0234    22.3254  0.0  0.0  ?  ?  ?  ?  ?  .   1191  HOH B   H1     1
+ATOM   3635 H   H2   . HOH  B ?  1191 .    12.1620    17.7617    22.2548  0.0  0.0  ?  ?  ?  ?  ?  .   1191  HOH B   H2     1
+ATOM   3636 O   O    . HOH  B ?  1192 .    10.7523    17.7697    15.0991  0.0  0.0  ?  ?  ?  ?  ?  .   1192  HOH B    O     1
+ATOM   3637 H   H1   . HOH  B ?  1192 .    11.3854    17.2070    14.6532  0.0  0.0  ?  ?  ?  ?  ?  .   1192  HOH B   H1     1
+ATOM   3638 H   H2   . HOH  B ?  1192 .    10.2970    17.1853    15.7053  0.0  0.0  ?  ?  ?  ?  ?  .   1192  HOH B   H2     1
+ATOM   3639 O   O    . HOH  B ?  1193 .    12.9976    15.1391    15.8340  0.0  0.0  ?  ?  ?  ?  ?  .   1193  HOH B    O     1
+ATOM   3640 H   H1   . HOH  B ?  1193 .    13.6383    15.7803    16.1417  0.0  0.0  ?  ?  ?  ?  ?  .   1193  HOH B   H1     1
+ATOM   3641 H   H2   . HOH  B ?  1193 .    12.7619    15.4379    14.9557  0.0  0.0  ?  ?  ?  ?  ?  .   1193  HOH B   H2     1
+ATOM   3642 O   O    . HOH  B ?  1194 .    11.8625    16.6722     8.9144  0.0  0.0  ?  ?  ?  ?  ?  .   1194  HOH B    O     1
+ATOM   3643 H   H1   . HOH  B ?  1194 .    12.4521    17.0659     8.2713  0.0  0.0  ?  ?  ?  ?  ?  .   1194  HOH B   H1     1
+ATOM   3644 H   H2   . HOH  B ?  1194 .    12.1980    15.7839     9.0353  0.0  0.0  ?  ?  ?  ?  ?  .   1194  HOH B   H2     1
+ATOM   3645 O   O    . HOH  B ?  1195 .    11.0379     7.9436    19.7418  0.0  0.0  ?  ?  ?  ?  ?  .   1195  HOH B    O     1
+ATOM   3646 H   H1   . HOH  B ?  1195 .    10.5437     8.6207    19.2797  0.0  0.0  ?  ?  ?  ?  ?  .   1195  HOH B   H1     1
+ATOM   3647 H   H2   . HOH  B ?  1195 .    11.7045     7.6630    19.1148  0.0  0.0  ?  ?  ?  ?  ?  .   1195  HOH B   H2     1
+ATOM   3648 O   O    . HOH  B ?  1196 .    12.6160    16.5694    25.2813  0.0  0.0  ?  ?  ?  ?  ?  .   1196  HOH B    O     1
+ATOM   3649 H   H1   . HOH  B ?  1196 .    12.4107    16.1181    24.4624  0.0  0.0  ?  ?  ?  ?  ?  .   1196  HOH B   H1     1
+ATOM   3650 H   H2   . HOH  B ?  1196 .    13.5708    16.6358    25.2858  0.0  0.0  ?  ?  ?  ?  ?  .   1196  HOH B   H2     1
+ATOM   3651 O   O    . HOH  B ?  1197 .    13.6752    -4.5306     8.2643  0.0  0.0  ?  ?  ?  ?  ?  .   1197  HOH B    O     1
+ATOM   3652 H   H1   . HOH  B ?  1197 .    14.5240    -4.8130     7.9236  0.0  0.0  ?  ?  ?  ?  ?  .   1197  HOH B   H1     1
+ATOM   3653 H   H2   . HOH  B ?  1197 .    13.6948    -4.7748     9.1897  0.0  0.0  ?  ?  ?  ?  ?  .   1197  HOH B   H2     1
+ATOM   3654 O   O    . HOH  B ?  1198 .    11.1176    -8.4998    12.0844  0.0  0.0  ?  ?  ?  ?  ?  .   1198  HOH B    O     1
+ATOM   3655 H   H1   . HOH  B ?  1198 .    10.6107    -9.3094    12.1466  0.0  0.0  ?  ?  ?  ?  ?  .   1198  HOH B   H1     1
+ATOM   3656 H   H2   . HOH  B ?  1198 .    11.0063    -8.0808    12.9377  0.0  0.0  ?  ?  ?  ?  ?  .   1198  HOH B   H2     1
+ATOM   3657 O   O    . HOH  B ?  1199 .    14.1640    12.3924    34.6267  0.0  0.0  ?  ?  ?  ?  ?  .   1199  HOH B    O     1
+ATOM   3658 H   H1   . HOH  B ?  1199 .    14.2598    11.5120    34.2635  0.0  0.0  ?  ?  ?  ?  ?  .   1199  HOH B   H1     1
+ATOM   3659 H   H2   . HOH  B ?  1199 .    14.8139    12.4346    35.3282  0.0  0.0  ?  ?  ?  ?  ?  .   1199  HOH B   H2     1
+ATOM   3660 O   O    . HOH  B ?  1200 .    14.2399     9.8486    33.5809  0.0  0.0  ?  ?  ?  ?  ?  .   1200  HOH B    O     1
+ATOM   3661 H   H1   . HOH  B ?  1200 .    13.7424     9.5097    32.8367  0.0  0.0  ?  ?  ?  ?  ?  .   1200  HOH B   H1     1
+ATOM   3662 H   H2   . HOH  B ?  1200 .    15.1388     9.5624    33.4189  0.0  0.0  ?  ?  ?  ?  ?  .   1200  HOH B   H2     1
+ATOM   3663 O   O    . HOH  B ?  1201 .     9.4840    13.5644    29.6475  0.0  0.0  ?  ?  ?  ?  ?  .   1201  HOH B    O     1
+ATOM   3664 H   H1   . HOH  B ?  1201 .     9.3859    12.7079    30.0635  0.0  0.0  ?  ?  ?  ?  ?  .   1201  HOH B   H1     1
+ATOM   3665 H   H2   . HOH  B ?  1201 .    10.4110    13.7780    29.7539  0.0  0.0  ?  ?  ?  ?  ?  .   1201  HOH B   H2     1
+ATOM   3666 O   O    . HOH  B ?  1202 .    12.7207    14.1719    10.0146  0.0  0.0  ?  ?  ?  ?  ?  .   1202  HOH B    O     1
+ATOM   3667 H   H1   . HOH  B ?  1202 .    13.6422    14.3484     9.8251  0.0  0.0  ?  ?  ?  ?  ?  .   1202  HOH B   H1     1
+ATOM   3668 H   H2   . HOH  B ?  1202 .    12.7398    13.4767    10.6724  0.0  0.0  ?  ?  ?  ?  ?  .   1202  HOH B   H2     1
+ATOM   3669 O   O    . HOH  B ?  1203 .    11.3248     9.6099    29.3075  0.0  0.0  ?  ?  ?  ?  ?  .   1203  HOH B    O     1
+ATOM   3670 H   H1   . HOH  B ?  1203 .    11.1772     9.0514    28.5443  0.0  0.0  ?  ?  ?  ?  ?  .   1203  HOH B   H1     1
+ATOM   3671 H   H2   . HOH  B ?  1203 .    11.6645    10.4278    28.9443  0.0  0.0  ?  ?  ?  ?  ?  .   1203  HOH B   H2     1
+ATOM   3672 O   O    . HOH  B ?  1204 .    11.0383    14.4767    32.8166  0.0  0.0  ?  ?  ?  ?  ?  .   1204  HOH B    O     1
+ATOM   3673 H   H1   . HOH  B ?  1204 .    10.1285    14.7741    32.8248  0.0  0.0  ?  ?  ?  ?  ?  .   1204  HOH B   H1     1
+ATOM   3674 H   H2   . HOH  B ?  1204 .    11.0992    13.8704    33.5548  0.0  0.0  ?  ?  ?  ?  ?  .   1204  HOH B   H2     1
+ATOM   3675 O   O    . HOH  B ?  1205 .     9.7089    -4.9293    23.9685  0.0  0.0  ?  ?  ?  ?  ?  .   1205  HOH B    O     1
+ATOM   3676 H   H1   . HOH  B ?  1205 .    10.0539    -4.1625    24.4258  0.0  0.0  ?  ?  ?  ?  ?  .   1205  HOH B   H1     1
+ATOM   3677 H   H2   . HOH  B ?  1205 .     9.5172    -4.6155    23.0847  0.0  0.0  ?  ?  ?  ?  ?  .   1205  HOH B   H2     1
+ATOM   3678 O   O    . HOH  B ?  1206 .    10.5913    11.7582    20.2392  0.0  0.0  ?  ?  ?  ?  ?  .   1206  HOH B    O     1
+ATOM   3679 H   H1   . HOH  B ?  1206 .    10.4026    11.0836    19.5869  0.0  0.0  ?  ?  ?  ?  ?  .   1206  HOH B   H1     1
+ATOM   3680 H   H2   . HOH  B ?  1206 .    11.5004    11.5991    20.4929  0.0  0.0  ?  ?  ?  ?  ?  .   1206  HOH B   H2     1
+ATOM   3681 O   O    . HOH  B ?  1207 .    11.2942    14.8770    17.9764  0.0  0.0  ?  ?  ?  ?  ?  .   1207  HOH B    O     1
+ATOM   3682 H   H1   . HOH  B ?  1207 .    11.8821    14.7882    17.2263  0.0  0.0  ?  ?  ?  ?  ?  .   1207  HOH B   H1     1
+ATOM   3683 H   H2   . HOH  B ?  1207 .    10.6296    14.2014    17.8417  0.0  0.0  ?  ?  ?  ?  ?  .   1207  HOH B   H2     1
+ATOM   3684 O   O    . HOH  B ?  1208 .     9.2646    -6.7495     8.3843  0.0  0.0  ?  ?  ?  ?  ?  .   1208  HOH B    O     1
+ATOM   3685 H   H1   . HOH  B ?  1208 .     9.8674    -7.2378     7.8234  0.0  0.0  ?  ?  ?  ?  ?  .   1208  HOH B   H1     1
+ATOM   3686 H   H2   . HOH  B ?  1208 .     8.4644    -7.2747     8.3911  0.0  0.0  ?  ?  ?  ?  ?  .   1208  HOH B   H2     1
+ATOM   3687 O   O    . HOH  B ?  1209 .    11.7139     3.7314    11.8364  0.0  0.0  ?  ?  ?  ?  ?  .   1209  HOH B    O     1
+ATOM   3688 H   H1   . HOH  B ?  1209 .    11.0058     3.8494    11.2032  0.0  0.0  ?  ?  ?  ?  ?  .   1209  HOH B   H1     1
+ATOM   3689 H   H2   . HOH  B ?  1209 .    11.5968     2.8396    12.1639  0.0  0.0  ?  ?  ?  ?  ?  .   1209  HOH B   H2     1
+ATOM   3690 O   O    . HOH  B ?  1210 .     9.7397     1.1225    18.5791  0.0  0.0  ?  ?  ?  ?  ?  .   1210  HOH B    O     1
+ATOM   3691 H   H1   . HOH  B ?  1210 .     9.8616     0.4972    19.2935  0.0  0.0  ?  ?  ?  ?  ?  .   1210  HOH B   H1     1
+ATOM   3692 H   H2   . HOH  B ?  1210 .    10.6198     1.4501    18.3941  0.0  0.0  ?  ?  ?  ?  ?  .   1210  HOH B   H2     1
+ATOM   3693 O   O    . HOH  B ?  1211 .     9.8089    -4.8577    14.1486  0.0  0.0  ?  ?  ?  ?  ?  .   1211  HOH B    O     1
+ATOM   3694 H   H1   . HOH  B ?  1211 .     9.0673    -5.2510    13.6885  0.0  0.0  ?  ?  ?  ?  ?  .   1211  HOH B   H1     1
+ATOM   3695 H   H2   . HOH  B ?  1211 .    10.2499    -4.3281    13.4843  0.0  0.0  ?  ?  ?  ?  ?  .   1211  HOH B   H2     1
+ATOM   3696 O   O    . HOH  B ?  1212 .    12.6764     7.4631    21.9034  0.0  0.0  ?  ?  ?  ?  ?  .   1212  HOH B    O     1
+ATOM   3697 H   H1   . HOH  B ?  1212 .    11.9799     7.6522    21.2746  0.0  0.0  ?  ?  ?  ?  ?  .   1212  HOH B   H1     1
+ATOM   3698 H   H2   . HOH  B ?  1212 .    12.2712     7.6023    22.7593  0.0  0.0  ?  ?  ?  ?  ?  .   1212  HOH B   H2     1
+ATOM   3699 O   O    . HOH  B ?  1213 .    12.1462    -7.4402    28.5793  0.0  0.0  ?  ?  ?  ?  ?  .   1213  HOH B    O     1
+ATOM   3700 H   H1   . HOH  B ?  1213 .    11.9186    -7.8708    27.7552  0.0  0.0  ?  ?  ?  ?  ?  .   1213  HOH B   H1     1
+ATOM   3701 H   H2   . HOH  B ?  1213 .    12.4979    -6.5897    28.3165  0.0  0.0  ?  ?  ?  ?  ?  .   1213  HOH B   H2     1
+ATOM   3702 O   O    . HOH  B ?  1214 .    12.5987    -2.1903    15.3475  0.0  0.0  ?  ?  ?  ?  ?  .   1214  HOH B    O     1
+ATOM   3703 H   H1   . HOH  B ?  1214 .    12.9218    -1.5731    16.0040  0.0  0.0  ?  ?  ?  ?  ?  .   1214  HOH B   H1     1
+ATOM   3704 H   H2   . HOH  B ?  1214 .    11.8986    -1.7174    14.8976  0.0  0.0  ?  ?  ?  ?  ?  .   1214  HOH B   H2     1
+ATOM   3705 O   O    . HOH  B ?  1215 .    10.3300    -2.5063    25.2824  0.0  0.0  ?  ?  ?  ?  ?  .   1215  HOH B    O     1
+ATOM   3706 H   H1   . HOH  B ?  1215 .    11.0567    -1.8902    25.1898  0.0  0.0  ?  ?  ?  ?  ?  .   1215  HOH B   H1     1
+ATOM   3707 H   H2   . HOH  B ?  1215 .    10.2732    -2.6707    26.2236  0.0  0.0  ?  ?  ?  ?  ?  .   1215  HOH B   H2     1
+ATOM   3708 O   O    . HOH  B ?  1216 .    13.3195     6.6301    27.8845  0.0  0.0  ?  ?  ?  ?  ?  .   1216  HOH B    O     1
+ATOM   3709 H   H1   . HOH  B ?  1216 .    12.5323     7.1468    27.7123  0.0  0.0  ?  ?  ?  ?  ?  .   1216  HOH B   H1     1
+ATOM   3710 H   H2   . HOH  B ?  1216 .    13.3329     6.5229    28.8355  0.0  0.0  ?  ?  ?  ?  ?  .   1216  HOH B   H2     1
+ATOM   3711 O   O    . HOH  B ?  1217 .    11.7387    -3.8979    20.8717  0.0  0.0  ?  ?  ?  ?  ?  .   1217  HOH B    O     1
+ATOM   3712 H   H1   . HOH  B ?  1217 .    10.8217    -3.8022    21.1290  0.0  0.0  ?  ?  ?  ?  ?  .   1217  HOH B   H1     1
+ATOM   3713 H   H2   . HOH  B ?  1217 .    11.9605    -3.0632    20.4590  0.0  0.0  ?  ?  ?  ?  ?  .   1217  HOH B   H2     1
+ATOM   3714 O   O    . HOH  B ?  1218 .    10.4727     8.0235    14.1290  0.0  0.0  ?  ?  ?  ?  ?  .   1218  HOH B    O     1
+ATOM   3715 H   H1   . HOH  B ?  1218 .    11.2841     7.7092    14.5279  0.0  0.0  ?  ?  ?  ?  ?  .   1218  HOH B   H1     1
+ATOM   3716 H   H2   . HOH  B ?  1218 .    10.2253     8.7837    14.6554  0.0  0.0  ?  ?  ?  ?  ?  .   1218  HOH B   H2     1
+ATOM   3717 O   O    . HOH  B ?  1219 .    14.3829    -0.3650     8.1139  0.0  0.0  ?  ?  ?  ?  ?  .   1219  HOH B    O     1
+ATOM   3718 H   H1   . HOH  B ?  1219 .    13.7481     0.2612     8.4618  0.0  0.0  ?  ?  ?  ?  ?  .   1219  HOH B   H1     1
+ATOM   3719 H   H2   . HOH  B ?  1219 .    14.9498    -0.5703     8.8573  0.0  0.0  ?  ?  ?  ?  ?  .   1219  HOH B   H2     1
+ATOM   3720 O   O    . HOH  B ?  1220 .    10.1525     0.7198    10.2330  0.0  0.0  ?  ?  ?  ?  ?  .   1220  HOH B    O     1
+ATOM   3721 H   H1   . HOH  B ?  1220 .     9.3772     1.2650    10.0998  0.0  0.0  ?  ?  ?  ?  ?  .   1220  HOH B   H1     1
+ATOM   3722 H   H2   . HOH  B ?  1220 .     9.8041    -0.1554    10.4031  0.0  0.0  ?  ?  ?  ?  ?  .   1220  HOH B   H2     1
+ATOM   3723 O   O    . HOH  B ?  1221 .    11.0136     1.2270    12.7566  0.0  0.0  ?  ?  ?  ?  ?  .   1221  HOH B    O     1
+ATOM   3724 H   H1   . HOH  B ?  1221 .    10.7793     1.0236    11.8511  0.0  0.0  ?  ?  ?  ?  ?  .   1221  HOH B   H1     1
+ATOM   3725 H   H2   . HOH  B ?  1221 .    10.9810     0.3836    13.2082  0.0  0.0  ?  ?  ?  ?  ?  .   1221  HOH B   H2     1
+ATOM   3726 O   O    . HOH  B ?  1222 .    12.8764     4.5025    34.3552  0.0  0.0  ?  ?  ?  ?  ?  .   1222  HOH B    O     1
+ATOM   3727 H   H1   . HOH  B ?  1222 .    12.9807     4.5641    33.4057  0.0  0.0  ?  ?  ?  ?  ?  .   1222  HOH B   H1     1
+ATOM   3728 H   H2   . HOH  B ?  1222 .    13.7576     4.3214    34.6822  0.0  0.0  ?  ?  ?  ?  ?  .   1222  HOH B   H2     1
+ATOM   3729 O   O    . HOH  B ?  1223 .    11.3891     1.8742    33.3581  0.0  0.0  ?  ?  ?  ?  ?  .   1223  HOH B    O     1
+ATOM   3730 H   H1   . HOH  B ?  1223 .    11.5323     2.0367    34.2905  0.0  0.0  ?  ?  ?  ?  ?  .   1223  HOH B   H1     1
+ATOM   3731 H   H2   . HOH  B ?  1223 .    11.6556     2.6873    32.9291  0.0  0.0  ?  ?  ?  ?  ?  .   1223  HOH B   H2     1
+ATOM   3732 O   O    . HOH  B ?  1224 .    10.0211    -6.3030    32.8406  0.0  0.0  ?  ?  ?  ?  ?  .   1224  HOH B    O     1
+ATOM   3733 H   H1   . HOH  B ?  1224 .    10.1937    -6.9852    32.1917  0.0  0.0  ?  ?  ?  ?  ?  .   1224  HOH B   H1     1
+ATOM   3734 H   H2   . HOH  B ?  1224 .    10.0424    -5.4864    32.3417  0.0  0.0  ?  ?  ?  ?  ?  .   1224  HOH B   H2     1
+ATOM   3735 O   O    . HOH  B ?  1225 .    13.2326    -0.3469    28.9989  0.0  0.0  ?  ?  ?  ?  ?  .   1225  HOH B    O     1
+ATOM   3736 H   H1   . HOH  B ?  1225 .    12.9706     0.3221    28.3664  0.0  0.0  ?  ?  ?  ?  ?  .   1225  HOH B   H1     1
+ATOM   3737 H   H2   . HOH  B ?  1225 .    13.3776     0.1359    29.8126  0.0  0.0  ?  ?  ?  ?  ?  .   1225  HOH B   H2     1
+ATOM   3738 O   O    . HOH  B ?  1226 .    11.6400    -2.4826    29.7541  0.0  0.0  ?  ?  ?  ?  ?  .   1226  HOH B    O     1
+ATOM   3739 H   H1   . HOH  B ?  1226 .    12.2758    -1.8406    29.4380  0.0  0.0  ?  ?  ?  ?  ?  .   1226  HOH B   H1     1
+ATOM   3740 H   H2   . HOH  B ?  1226 .    11.1046    -2.6876    28.9876  0.0  0.0  ?  ?  ?  ?  ?  .   1226  HOH B   H2     1
+ATOM   3741 O   O    . HOH  B ?  1227 .    13.5675     6.0603    30.5901  0.0  0.0  ?  ?  ?  ?  ?  .   1227  HOH B    O     1
+ATOM   3742 H   H1   . HOH  B ?  1227 .    12.9774     5.3593    30.8668  0.0  0.0  ?  ?  ?  ?  ?  .   1227  HOH B   H1     1
+ATOM   3743 H   H2   . HOH  B ?  1227 .    14.4451     5.7065    30.7351  0.0  0.0  ?  ?  ?  ?  ?  .   1227  HOH B   H2     1
+ATOM   3744 O   O    . HOH  B ?  1228 .    10.5294    -6.0193    10.7676  0.0  0.0  ?  ?  ?  ?  ?  .   1228  HOH B    O     1
+ATOM   3745 H   H1   . HOH  B ?  1228 .    10.1051    -6.2340     9.9368  0.0  0.0  ?  ?  ?  ?  ?  .   1228  HOH B   H1     1
+ATOM   3746 H   H2   . HOH  B ?  1228 .    10.7607    -6.8678    11.1453  0.0  0.0  ?  ?  ?  ?  ?  .   1228  HOH B   H2     1
+ATOM   3747 O   O    . HOH  B ?  1229 .    11.1572    -6.0184    35.4423  0.0  0.0  ?  ?  ?  ?  ?  .   1229  HOH B    O     1
+ATOM   3748 H   H1   . HOH  B ?  1229 .    11.8045    -5.3571    35.1975  0.0  0.0  ?  ?  ?  ?  ?  .   1229  HOH B   H1     1
+ATOM   3749 H   H2   . HOH  B ?  1229 .    10.7266    -6.2490    34.6191  0.0  0.0  ?  ?  ?  ?  ?  .   1229  HOH B   H2     1
+ATOM   3750 O   O    . HOH  B ?  1230 .    12.3205     3.7144    31.3770  0.0  0.0  ?  ?  ?  ?  ?  .   1230  HOH B    O     1
+ATOM   3751 H   H1   . HOH  B ?  1230 .    11.5446     3.6178    30.8248  0.0  0.0  ?  ?  ?  ?  ?  .   1230  HOH B   H1     1
+ATOM   3752 H   H2   . HOH  B ?  1230 .    12.8370     2.9271    31.2049  0.0  0.0  ?  ?  ?  ?  ?  .   1230  HOH B   H2     1
+ATOM   3753 O   O    . HOH  B ?  1231 .     9.6661    -4.1159    31.0631  0.0  0.0  ?  ?  ?  ?  ?  .   1231  HOH B    O     1
+ATOM   3754 H   H1   . HOH  B ?  1231 .    10.4459    -3.7456    30.6495  0.0  0.0  ?  ?  ?  ?  ?  .   1231  HOH B   H1     1
+ATOM   3755 H   H2   . HOH  B ?  1231 .     9.2713    -3.3808    31.5322  0.0  0.0  ?  ?  ?  ?  ?  .   1231  HOH B   H2     1
+ATOM   3756 O   O    . HOH  B ?  1232 .     9.9707    -0.8290    20.4982  0.0  0.0  ?  ?  ?  ?  ?  .   1232  HOH B    O     1
+ATOM   3757 H   H1   . HOH  B ?  1232 .     9.3082    -0.9351    21.1810  0.0  0.0  ?  ?  ?  ?  ?  .   1232  HOH B   H1     1
+ATOM   3758 H   H2   . HOH  B ?  1232 .     9.7786    -1.5230    19.8676  0.0  0.0  ?  ?  ?  ?  ?  .   1232  HOH B   H2     1
+ATOM   3759 O   O    . HOH  B ?  1233 .    13.1269     5.4524    24.2520  0.0  0.0  ?  ?  ?  ?  ?  .   1233  HOH B    O     1
+ATOM   3760 H   H1   . HOH  B ?  1233 .    12.9282     6.3757    24.4078  0.0  0.0  ?  ?  ?  ?  ?  .   1233  HOH B   H1     1
+ATOM   3761 H   H2   . HOH  B ?  1233 .    12.3270     5.0967    23.8648  0.0  0.0  ?  ?  ?  ?  ?  .   1233  HOH B   H2     1
+ATOM   3762 O   O    . HOH  B ?  1234 .    10.3712    -2.7839    33.8390  0.0  0.0  ?  ?  ?  ?  ?  .   1234  HOH B    O     1
+ATOM   3763 H   H1   . HOH  B ?  1234 .    10.8364    -2.1027    33.3534  0.0  0.0  ?  ?  ?  ?  ?  .   1234  HOH B   H1     1
+ATOM   3764 H   H2   . HOH  B ?  1234 .    11.0645    -3.3225    34.2207  0.0  0.0  ?  ?  ?  ?  ?  .   1234  HOH B   H2     1
+ATOM   3765 O   O    . HOH  B ?  1235 .    13.3557     4.1400    26.6394  0.0  0.0  ?  ?  ?  ?  ?  .   1235  HOH B    O     1
+ATOM   3766 H   H1   . HOH  B ?  1235 .    13.2380     4.9456    27.1429  0.0  0.0  ?  ?  ?  ?  ?  .   1235  HOH B   H1     1
+ATOM   3767 H   H2   . HOH  B ?  1235 .    13.3288     4.4223    25.7252  0.0  0.0  ?  ?  ?  ?  ?  .   1235  HOH B   H2     1
+ATOM   3768 O   O    . HOH  B ?  1236 .    10.1071     3.2763    29.7864  0.0  0.0  ?  ?  ?  ?  ?  .   1236  HOH B    O     1
+ATOM   3769 H   H1   . HOH  B ?  1236 .     9.3706     2.9729    30.3172  0.0  0.0  ?  ?  ?  ?  ?  .   1236  HOH B   H1     1
+ATOM   3770 H   H2   . HOH  B ?  1236 .    10.0034     2.8223    28.9502  0.0  0.0  ?  ?  ?  ?  ?  .   1236  HOH B   H2     1
+ATOM   3771 O   O    . HOH  B ?  1237 .    12.3997     1.5653    27.1640  0.0  0.0  ?  ?  ?  ?  ?  .   1237  HOH B    O     1
+ATOM   3772 H   H1   . HOH  B ?  1237 .    12.8513     2.3887    26.9790  0.0  0.0  ?  ?  ?  ?  ?  .   1237  HOH B   H1     1
+ATOM   3773 H   H2   . HOH  B ?  1237 .    11.4725     1.8015    27.1936  0.0  0.0  ?  ?  ?  ?  ?  .   1237  HOH B   H2     1
+ATOM   3774 O   O    . HOH  B ?  1238 .    12.9078    -2.3216     6.8470  0.0  0.0  ?  ?  ?  ?  ?  .   1238  HOH B    O     1
+ATOM   3775 H   H1   . HOH  B ?  1238 .    13.4618    -1.6100     7.1679  0.0  0.0  ?  ?  ?  ?  ?  .   1238  HOH B   H1     1
+ATOM   3776 H   H2   . HOH  B ?  1238 .    13.1484    -3.0749     7.3863  0.0  0.0  ?  ?  ?  ?  ?  .   1238  HOH B   H2     1
+ATOM   3777 O   O    . HOH  B ?  1239 .    14.1733    -4.7355    21.8937  0.0  0.0  ?  ?  ?  ?  ?  .   1239  HOH B    O     1
+ATOM   3778 H   H1   . HOH  B ?  1239 .    14.1149    -5.6132    21.5162  0.0  0.0  ?  ?  ?  ?  ?  .   1239  HOH B   H1     1
+ATOM   3779 H   H2   . HOH  B ?  1239 .    13.3479    -4.3151    21.6523  0.0  0.0  ?  ?  ?  ?  ?  .   1239  HOH B   H2     1
+ATOM   3780 O   O    . HOH  B ?  1240 .    11.0090    18.5677    28.6045  0.0  0.0  ?  ?  ?  ?  ?  .   1240  HOH B    O     1
+ATOM   3781 H   H1   . HOH  B ?  1240 .    10.6065    17.7027    28.5277  0.0  0.0  ?  ?  ?  ?  ?  .   1240  HOH B   H1     1
+ATOM   3782 H   H2   . HOH  B ?  1240 .    11.2989    18.7772    27.7166  0.0  0.0  ?  ?  ?  ?  ?  .   1240  HOH B   H2     1
+ATOM   3783 O   O    . HOH  B ?  1241 .    10.8868    -7.4953    23.6901  0.0  0.0  ?  ?  ?  ?  ?  .   1241  HOH B    O     1
+ATOM   3784 H   H1   . HOH  B ?  1241 .    10.1282    -7.9774    23.3609  0.0  0.0  ?  ?  ?  ?  ?  .   1241  HOH B   H1     1
+ATOM   3785 H   H2   . HOH  B ?  1241 .    10.5718    -6.5981    23.7999  0.0  0.0  ?  ?  ?  ?  ?  .   1241  HOH B   H2     1
+ATOM   3786 O   O    . HOH  B ?  1242 .    10.9314    14.4439    20.7875  0.0  0.0  ?  ?  ?  ?  ?  .   1242  HOH B    O     1
+ATOM   3787 H   H1   . HOH  B ?  1242 .    10.7430    13.5115    20.6807  0.0  0.0  ?  ?  ?  ?  ?  .   1242  HOH B   H1     1
+ATOM   3788 H   H2   . HOH  B ?  1242 .    11.1537    14.7463    19.9070  0.0  0.0  ?  ?  ?  ?  ?  .   1242  HOH B   H2     1
+ATOM   3789 O   O    . HOH  B ?  1243 .    11.4557    19.2241    25.8682  0.0  0.0  ?  ?  ?  ?  ?  .   1243  HOH B    O     1
+ATOM   3790 H   H1   . HOH  B ?  1243 .    11.7965    18.3933    25.5366  0.0  0.0  ?  ?  ?  ?  ?  .   1243  HOH B   H1     1
+ATOM   3791 H   H2   . HOH  B ?  1243 .    10.5340    19.2255    25.6101  0.0  0.0  ?  ?  ?  ?  ?  .   1243  HOH B   H2     1
+ATOM   3792 O   O    . HOH  B ?  1244 .    10.6958     7.8125    27.1819  0.0  0.0  ?  ?  ?  ?  ?  .   1244  HOH B    O     1
+ATOM   3793 H   H1   . HOH  B ?  1244 .     9.8691     8.2109    26.9098  0.0  0.0  ?  ?  ?  ?  ?  .   1244  HOH B   H1     1
+ATOM   3794 H   H2   . HOH  B ?  1244 .    10.4442     6.9661    27.5514  0.0  0.0  ?  ?  ?  ?  ?  .   1244  HOH B   H2     1
+ATOM   3795 O   O    . HOH  B ?  1245 .    10.7488    16.9262    11.3985  0.0  0.0  ?  ?  ?  ?  ?  .   1245  HOH B    O     1
+ATOM   3796 H   H1   . HOH  B ?  1245 .    11.0799    16.8553    10.5032  0.0  0.0  ?  ?  ?  ?  ?  .   1245  HOH B   H1     1
+ATOM   3797 H   H2   . HOH  B ?  1245 .    10.9189    17.8351    11.6459  0.0  0.0  ?  ?  ?  ?  ?  .   1245  HOH B   H2     1
+ATOM   3798 O   O    . HOH  B ?  1246 .    12.0838    12.0491    28.3951  0.0  0.0  ?  ?  ?  ?  ?  .   1246  HOH B    O     1
+ATOM   3799 H   H1   . HOH  B ?  1246 .    12.1394    12.5784    27.5996  0.0  0.0  ?  ?  ?  ?  ?  .   1246  HOH B   H1     1
+ATOM   3800 H   H2   . HOH  B ?  1246 .    12.1640    12.6807    29.1098  0.0  0.0  ?  ?  ?  ?  ?  .   1246  HOH B   H2     1
+ATOM   3801 O   O    . HOH  B ?  1247 .    12.7128    15.0094    22.8957  0.0  0.0  ?  ?  ?  ?  ?  .   1247  HOH B    O     1
+ATOM   3802 H   H1   . HOH  B ?  1247 .    12.0567    14.6497    22.2987  0.0  0.0  ?  ?  ?  ?  ?  .   1247  HOH B   H1     1
+ATOM   3803 H   H2   . HOH  B ?  1247 .    13.0570    15.7773    22.4396  0.0  0.0  ?  ?  ?  ?  ?  .   1247  HOH B   H2     1
+ATOM   3804 O   O    . HOH  B ?  1248 .    11.5133    12.9316    35.0061  0.0  0.0  ?  ?  ?  ?  ?  .   1248  HOH B    O     1
+ATOM   3805 H   H1   . HOH  B ?  1248 .    11.0445    12.1264    35.2255  0.0  0.0  ?  ?  ?  ?  ?  .   1248  HOH B   H1     1
+ATOM   3806 H   H2   . HOH  B ?  1248 .    12.4344    12.6729    34.9779  0.0  0.0  ?  ?  ?  ?  ?  .   1248  HOH B   H2     1
+ATOM   3807 O   O    . HOH  B ?  1249 .     9.7385     5.5364    28.2107  0.0  0.0  ?  ?  ?  ?  ?  .   1249  HOH B    O     1
+ATOM   3808 H   H1   . HOH  B ?  1249 .    10.0067     4.8483    28.8197  0.0  0.0  ?  ?  ?  ?  ?  .   1249  HOH B   H1     1
+ATOM   3809 H   H2   . HOH  B ?  1249 .     8.9104     5.2245    27.8458  0.0  0.0  ?  ?  ?  ?  ?  .   1249  HOH B   H2     1
+ATOM   3810 O   O    . HOH  B ?  1250 .    13.5582    16.4193    18.8806  0.0  0.0  ?  ?  ?  ?  ?  .   1250  HOH B    O     1
+ATOM   3811 H   H1   . HOH  B ?  1250 .    12.7113    16.1170    18.5527  0.0  0.0  ?  ?  ?  ?  ?  .   1250  HOH B   H1     1
+ATOM   3812 H   H2   . HOH  B ?  1250 .    13.9707    16.8411    18.1269  0.0  0.0  ?  ?  ?  ?  ?  .   1250  HOH B   H2     1
+ATOM   3813 O   O    . HOH  B ?  1251 .    10.0302    14.2756    10.8515  0.0  0.0  ?  ?  ?  ?  ?  .   1251  HOH B    O     1
+ATOM   3814 H   H1   . HOH  B ?  1251 .    10.9115    14.1362    10.5051  0.0  0.0  ?  ?  ?  ?  ?  .   1251  HOH B   H1     1
+ATOM   3815 H   H2   . HOH  B ?  1251 .    10.0168    15.1973    11.1096  0.0  0.0  ?  ?  ?  ?  ?  .   1251  HOH B   H2     1
+ATOM   3816 O   O    . HOH  B ?  1252 .    10.1677    12.7652    25.1143  0.0  0.0  ?  ?  ?  ?  ?  .   1252  HOH B    O     1
+ATOM   3817 H   H1   . HOH  B ?  1252 .    10.9236    13.1429    25.5640  0.0  0.0  ?  ?  ?  ?  ?  .   1252  HOH B   H1     1
+ATOM   3818 H   H2   . HOH  B ?  1252 .     9.6296    13.5195    24.8744  0.0  0.0  ?  ?  ?  ?  ?  .   1252  HOH B   H2     1
+ATOM   3819 O   O    . HOH  B ?  1253 .    10.6566    19.8636    16.8866  0.0  0.0  ?  ?  ?  ?  ?  .   1253  HOH B    O     1
+ATOM   3820 H   H1   . HOH  B ?  1253 .    10.9436    19.1769    16.2847  0.0  0.0  ?  ?  ?  ?  ?  .   1253  HOH B   H1     1
+ATOM   3821 H   H2   . HOH  B ?  1253 .     9.7123    19.7311    16.9692  0.0  0.0  ?  ?  ?  ?  ?  .   1253  HOH B   H2     1
+ATOM   3822 O   O    . HOH  B ?  1254 .     9.6456   -10.8633    12.4189  0.0  0.0  ?  ?  ?  ?  ?  .   1254  HOH B    O     1
+ATOM   3823 H   H1   . HOH  B ?  1254 .     9.2660   -10.9096    11.5415  0.0  0.0  ?  ?  ?  ?  ?  .   1254  HOH B   H1     1
+ATOM   3824 H   H2   . HOH  B ?  1254 .    10.0665   -11.7139    12.5436  0.0  0.0  ?  ?  ?  ?  ?  .   1254  HOH B   H2     1
+ATOM   3825 O   O    . HOH  B ?  1255 .    10.1111    12.6884    15.1602  0.0  0.0  ?  ?  ?  ?  ?  .   1255  HOH B    O     1
+ATOM   3826 H   H1   . HOH  B ?  1255 .     9.5456    12.8465    14.4042  0.0  0.0  ?  ?  ?  ?  ?  .   1255  HOH B   H1     1
+ATOM   3827 H   H2   . HOH  B ?  1255 .     9.6187    13.0343    15.9046  0.0  0.0  ?  ?  ?  ?  ?  .   1255  HOH B   H2     1
+ATOM   3828 O   O    . HOH  B ?  1256 .    13.0428     8.7258    31.3779  0.0  0.0  ?  ?  ?  ?  ?  .   1256  HOH B    O     1
+ATOM   3829 H   H1   . HOH  B ?  1256 .    13.2039     7.8133    31.1376  0.0  0.0  ?  ?  ?  ?  ?  .   1256  HOH B   H1     1
+ATOM   3830 H   H2   . HOH  B ?  1256 .    12.4284     9.0434    30.7163  0.0  0.0  ?  ?  ?  ?  ?  .   1256  HOH B   H2     1
+ATOM   3831 O   O    . HOH  B ?  1257 .    12.0414    14.1200    30.2365  0.0  0.0  ?  ?  ?  ?  ?  .   1257  HOH B    O     1
+ATOM   3832 H   H1   . HOH  B ?  1257 .    12.8870    14.5599    30.1487  0.0  0.0  ?  ?  ?  ?  ?  .   1257  HOH B   H1     1
+ATOM   3833 H   H2   . HOH  B ?  1257 .    11.7712    14.2970    31.1375  0.0  0.0  ?  ?  ?  ?  ?  .   1257  HOH B   H2     1
+ATOM   3834 O   O    . HOH  B ?  1258 .    12.4839    -9.9499     7.7393  0.0  0.0  ?  ?  ?  ?  ?  .   1258  HOH B    O     1
+ATOM   3835 H   H1   . HOH  B ?  1258 .    11.9688    -9.2420     7.3522  0.0  0.0  ?  ?  ?  ?  ?  .   1258  HOH B   H1     1
+ATOM   3836 H   H2   . HOH  B ?  1258 .    12.6609    -9.6567     8.6332  0.0  0.0  ?  ?  ?  ?  ?  .   1258  HOH B   H2     1
+ATOM   3837 O   O    . HOH  B ?  1259 .    12.2620    18.5600    31.0810  0.0  0.0  ?  ?  ?  ?  ?  .   1259  HOH B    O     1
+ATOM   3838 H   H1   . HOH  B ?  1259 .    11.9053    18.5895    30.1932  0.0  0.0  ?  ?  ?  ?  ?  .   1259  HOH B   H1     1
+ATOM   3839 H   H2   . HOH  B ?  1259 .    12.6768    19.4142    31.2014  0.0  0.0  ?  ?  ?  ?  ?  .   1259  HOH B   H2     1
+ATOM   3840 O   O    . HOH  B ?  1260 .    12.4256     9.6758     7.1072  0.0  0.0  ?  ?  ?  ?  ?  .   1260  HOH B    O     1
+ATOM   3841 H   H1   . HOH  B ?  1260 .    12.2614     9.9474     8.0103  0.0  0.0  ?  ?  ?  ?  ?  .   1260  HOH B   H1     1
+ATOM   3842 H   H2   . HOH  B ?  1260 .    11.5953     9.8281     6.6561  0.0  0.0  ?  ?  ?  ?  ?  .   1260  HOH B   H2     1
+ATOM   3843 O   O    . HOH  B ?  1261 .    11.5588    -8.5864    26.2033  0.0  0.0  ?  ?  ?  ?  ?  .   1261  HOH B    O     1
+ATOM   3844 H   H1   . HOH  B ?  1261 .    11.4454    -8.1832    25.3427  0.0  0.0  ?  ?  ?  ?  ?  .   1261  HOH B   H1     1
+ATOM   3845 H   H2   . HOH  B ?  1261 .    11.3925    -9.5175    26.0559  0.0  0.0  ?  ?  ?  ?  ?  .   1261  HOH B   H2     1
+ATOM   3846 O   O    . HOH  B ?  1262 .    11.9128    -5.5292     6.4171  0.0  0.0  ?  ?  ?  ?  ?  .   1262  HOH B    O     1
+ATOM   3847 H   H1   . HOH  B ?  1262 .    12.0204    -4.9067     5.6980  0.0  0.0  ?  ?  ?  ?  ?  .   1262  HOH B   H1     1
+ATOM   3848 H   H2   . HOH  B ?  1262 .    12.4735    -5.1894     7.1146  0.0  0.0  ?  ?  ?  ?  ?  .   1262  HOH B   H2     1
+ATOM   3849 O   O    . HOH  B ?  1263 .    13.8202    14.5758    33.0353  0.0  0.0  ?  ?  ?  ?  ?  .   1263  HOH B    O     1
+ATOM   3850 H   H1   . HOH  B ?  1263 .    12.8666    14.6510    33.0000  0.0  0.0  ?  ?  ?  ?  ?  .   1263  HOH B   H1     1
+ATOM   3851 H   H2   . HOH  B ?  1263 .    13.9802    13.8087    33.5850  0.0  0.0  ?  ?  ?  ?  ?  .   1263  HOH B   H2     1
+ATOM   3852 O   O    . HOH  B ?  1264 .    12.6661     7.3492    37.5531  0.0  0.0  ?  ?  ?  ?  ?  .   1264  HOH B    O     1
+ATOM   3853 H   H1   . HOH  B ?  1264 .    12.6564     8.1733    37.0663  0.0  0.0  ?  ?  ?  ?  ?  .   1264  HOH B   H1     1
+ATOM   3854 H   H2   . HOH  B ?  1264 .    13.5608     7.0233    37.4554  0.0  0.0  ?  ?  ?  ?  ?  .   1264  HOH B   H2     1
+ATOM   3855 O   O    . HOH  B ?  1265 .    12.5704     1.3502    39.6392  0.0  0.0  ?  ?  ?  ?  ?  .   1265  HOH B    O     1
+ATOM   3856 H   H1   . HOH  B ?  1265 .    11.9311     1.3755    40.3512  0.0  0.0  ?  ?  ?  ?  ?  .   1265  HOH B   H1     1
+ATOM   3857 H   H2   . HOH  B ?  1265 .    12.3999     2.1460    39.1353  0.0  0.0  ?  ?  ?  ?  ?  .   1265  HOH B   H2     1
+ATOM   3858 O   O    . HOH  B ?  1266 .    11.0688    17.2706    38.1054  0.0  0.0  ?  ?  ?  ?  ?  .   1266  HOH B    O     1
+ATOM   3859 H   H1   . HOH  B ?  1266 .    11.3874    18.0405    37.6343  0.0  0.0  ?  ?  ?  ?  ?  .   1266  HOH B   H1     1
+ATOM   3860 H   H2   . HOH  B ?  1266 .    10.9763    16.5978    37.4308  0.0  0.0  ?  ?  ?  ?  ?  .   1266  HOH B   H2     1
+ATOM   3861 O   O    . HOH  B ?  1267 .     9.8543    10.1545    40.9278  0.0  0.0  ?  ?  ?  ?  ?  .   1267  HOH B    O     1
+ATOM   3862 H   H1   . HOH  B ?  1267 .     9.5309     9.3600    40.5030  0.0  0.0  ?  ?  ?  ?  ?  .   1267  HOH B   H1     1
+ATOM   3863 H   H2   . HOH  B ?  1267 .     9.1448    10.4194    41.5133  0.0  0.0  ?  ?  ?  ?  ?  .   1267  HOH B   H2     1
+ATOM   3864 O   O    . HOH  B ?  1268 .    14.3423     4.3035    40.0691  0.0  0.0  ?  ?  ?  ?  ?  .   1268  HOH B    O     1
+ATOM   3865 H   H1   . HOH  B ?  1268 .    14.6919     5.1474    40.3551  0.0  0.0  ?  ?  ?  ?  ?  .   1268  HOH B   H1     1
+ATOM   3866 H   H2   . HOH  B ?  1268 .    14.2101     3.8115    40.8795  0.0  0.0  ?  ?  ?  ?  ?  .   1268  HOH B   H2     1
+ATOM   3867 O   O    . HOH  B ?  1269 .    11.1376     6.2983    39.5475  0.0  0.0  ?  ?  ?  ?  ?  .   1269  HOH B    O     1
+ATOM   3868 H   H1   . HOH  B ?  1269 .    11.5930     6.4317    40.3788  0.0  0.0  ?  ?  ?  ?  ?  .   1269  HOH B   H1     1
+ATOM   3869 H   H2   . HOH  B ?  1269 .    11.6929     6.7292    38.8978  0.0  0.0  ?  ?  ?  ?  ?  .   1269  HOH B   H2     1
+ATOM   3870 O   O    . HOH  B ?  1270 .    12.1011     3.8431    38.5290  0.0  0.0  ?  ?  ?  ?  ?  .   1270  HOH B    O     1
+ATOM   3871 H   H1   . HOH  B ?  1270 .    11.5137     4.5379    38.8264  0.0  0.0  ?  ?  ?  ?  ?  .   1270  HOH B   H1     1
+ATOM   3872 H   H2   . HOH  B ?  1270 .    12.9469     4.0596    38.9216  0.0  0.0  ?  ?  ?  ?  ?  .   1270  HOH B   H2     1
+ATOM   3873 O   O    . HOH  B ?  1271 .    14.4122   -11.8855    42.2751  0.0  0.0  ?  ?  ?  ?  ?  .   1271  HOH B    O     1
+ATOM   3874 H   H1   . HOH  B ?  1271 .    15.1750   -11.3943    41.9701  0.0  0.0  ?  ?  ?  ?  ?  .   1271  HOH B   H1     1
+ATOM   3875 H   H2   . HOH  B ?  1271 .    13.7133   -11.2338    42.3299  0.0  0.0  ?  ?  ?  ?  ?  .   1271  HOH B   H2     1
+ATOM   3876 O   O    . HOH  B ?  1272 .    10.8431    15.3711    36.0804  0.0  0.0  ?  ?  ?  ?  ?  .   1272  HOH B    O     1
+ATOM   3877 H   H1   . HOH  B ?  1272 .    11.2962    16.0354    35.5611  0.0  0.0  ?  ?  ?  ?  ?  .   1272  HOH B   H1     1
+ATOM   3878 H   H2   . HOH  B ?  1272 .    11.1965    14.5388    35.7664  0.0  0.0  ?  ?  ?  ?  ?  .   1272  HOH B   H2     1
+ATOM   3879 O   O    . HOH  B ?  1273 .    12.3990    -3.6420    39.1341  0.0  0.0  ?  ?  ?  ?  ?  .   1273  HOH B    O     1
+ATOM   3880 H   H1   . HOH  B ?  1273 .    13.2349    -3.9143    38.7557  0.0  0.0  ?  ?  ?  ?  ?  .   1273  HOH B   H1     1
+ATOM   3881 H   H2   . HOH  B ?  1273 .    12.6380    -3.0207    39.8219  0.0  0.0  ?  ?  ?  ?  ?  .   1273  HOH B   H2     1
+ATOM   3882 O   O    . HOH  B ?  1274 .    10.7110    12.4016    39.6434  0.0  0.0  ?  ?  ?  ?  ?  .   1274  HOH B    O     1
+ATOM   3883 H   H1   . HOH  B ?  1274 .    11.6649    12.3306    39.6075  0.0  0.0  ?  ?  ?  ?  ?  .   1274  HOH B   H1     1
+ATOM   3884 H   H2   . HOH  B ?  1274 .    10.4303    11.6229    40.1241  0.0  0.0  ?  ?  ?  ?  ?  .   1274  HOH B   H2     1
+ATOM   3885 O   O    . HOH  B ?  1275 .     9.9589    -7.6626    38.7983  0.0  0.0  ?  ?  ?  ?  ?  .   1275  HOH B    O     1
+ATOM   3886 H   H1   . HOH  B ?  1275 .    10.0400    -6.7257    38.6197  0.0  0.0  ?  ?  ?  ?  ?  .   1275  HOH B   H1     1
+ATOM   3887 H   H2   . HOH  B ?  1275 .     9.0373    -7.8599    38.6312  0.0  0.0  ?  ?  ?  ?  ?  .   1275  HOH B   H2     1
+ATOM   3888 O   O    . HOH  B ?  1276 .    13.8994    -0.7506    38.0554  0.0  0.0  ?  ?  ?  ?  ?  .   1276  HOH B    O     1
+ATOM   3889 H   H1   . HOH  B ?  1276 .    13.2011    -0.1522    38.3208  0.0  0.0  ?  ?  ?  ?  ?  .   1276  HOH B   H1     1
+ATOM   3890 H   H2   . HOH  B ?  1276 .    14.6192    -0.5615    38.6574  0.0  0.0  ?  ?  ?  ?  ?  .   1276  HOH B   H2     1
+ATOM   3891 O   O    . HOH  B ?  1277 .    10.5857     1.5578    41.5496  0.0  0.0  ?  ?  ?  ?  ?  .   1277  HOH B    O     1
+ATOM   3892 H   H1   . HOH  B ?  1277 .     9.7166     1.7276    41.1862  0.0  0.0  ?  ?  ?  ?  ?  .   1277  HOH B   H1     1
+ATOM   3893 H   H2   . HOH  B ?  1277 .    10.5504     0.6464    41.8401  0.0  0.0  ?  ?  ?  ?  ?  .   1277  HOH B   H2     1
+ATOM   3894 O   O    . HOH  B ?  1278 .    10.9563    -8.0030    41.3269  0.0  0.0  ?  ?  ?  ?  ?  .   1278  HOH B    O     1
+ATOM   3895 H   H1   . HOH  B ?  1278 .    10.5872    -8.1172    40.4512  0.0  0.0  ?  ?  ?  ?  ?  .   1278  HOH B   H1     1
+ATOM   3896 H   H2   . HOH  B ?  1278 .    11.3905    -7.1505    41.2951  0.0  0.0  ?  ?  ?  ?  ?  .   1278  HOH B   H2     1
+ATOM   3897 O   O    . HOH  B ?  1279 .    14.4125    -2.1401    35.7472  0.0  0.0  ?  ?  ?  ?  ?  .   1279  HOH B    O     1
+ATOM   3898 H   H1   . HOH  B ?  1279 .    14.1811    -1.6114    36.5109  0.0  0.0  ?  ?  ?  ?  ?  .   1279  HOH B   H1     1
+ATOM   3899 H   H2   . HOH  B ?  1279 .    15.2234    -2.5824    35.9982  0.0  0.0  ?  ?  ?  ?  ?  .   1279  HOH B   H2     1
+ATOM   3900 O   O    . HOH  B ?  1280 .    12.4284    16.1638    40.2066  0.0  0.0  ?  ?  ?  ?  ?  .   1280  HOH B    O     1
+ATOM   3901 H   H1   . HOH  B ?  1280 .    12.0208    16.5982    39.4573  0.0  0.0  ?  ?  ?  ?  ?  .   1280  HOH B   H1     1
+ATOM   3902 H   H2   . HOH  B ?  1280 .    12.7593    16.8801    40.7485  0.0  0.0  ?  ?  ?  ?  ?  .   1280  HOH B   H2     1
+ATOM   3903 O   O    . HOH  B ?  1281 .     9.9403    14.9117    40.5118  0.0  0.0  ?  ?  ?  ?  ?  .   1281  HOH B    O     1
+ATOM   3904 H   H1   . HOH  B ?  1281 .    10.1139    14.0351    40.1689  0.0  0.0  ?  ?  ?  ?  ?  .   1281  HOH B   H1     1
+ATOM   3905 H   H2   . HOH  B ?  1281 .    10.8010    15.3287    40.5517  0.0  0.0  ?  ?  ?  ?  ?  .   1281  HOH B   H2     1
+ATOM   3906 O   O    . HOH  B ?  1282 .    12.1471    -7.9706    37.1505  0.0  0.0  ?  ?  ?  ?  ?  .   1282  HOH B    O     1
+ATOM   3907 H   H1   . HOH  B ?  1282 .    11.8919    -7.2980    36.5192  0.0  0.0  ?  ?  ?  ?  ?  .   1282  HOH B   H1     1
+ATOM   3908 H   H2   . HOH  B ?  1282 .    11.4341    -7.9833    37.7891  0.0  0.0  ?  ?  ?  ?  ?  .   1282  HOH B   H2     1
+ATOM   3909 O   O    . HOH  B ?  1283 .    12.6638     9.4896    35.8825  0.0  0.0  ?  ?  ?  ?  ?  .   1283  HOH B    O     1
+ATOM   3910 H   H1   . HOH  B ?  1283 .    11.8483     9.9310    35.6451  0.0  0.0  ?  ?  ?  ?  ?  .   1283  HOH B   H1     1
+ATOM   3911 H   H2   . HOH  B ?  1283 .    13.2168     9.5729    35.1056  0.0  0.0  ?  ?  ?  ?  ?  .   1283  HOH B   H2     1
+ATOM   3912 O   O    . HOH  B ?  1284 .    10.2978    -5.0845    37.9290  0.0  0.0  ?  ?  ?  ?  ?  .   1284  HOH B    O     1
+ATOM   3913 H   H1   . HOH  B ?  1284 .    10.5189    -5.3107    37.0256  0.0  0.0  ?  ?  ?  ?  ?  .   1284  HOH B   H1     1
+ATOM   3914 H   H2   . HOH  B ?  1284 .    11.0648    -4.6120    38.2527  0.0  0.0  ?  ?  ?  ?  ?  .   1284  HOH B   H2     1
+ATOM   3915 O   O    . HOH  B ?  1285 .    12.1201    21.4637    24.1815  0.0  0.0  ?  ?  ?  ?  ?  .   1285  HOH B    O     1
+ATOM   3916 H   H1   . HOH  B ?  1285 .    11.9407    21.2377    23.2688  0.0  0.0  ?  ?  ?  ?  ?  .   1285  HOH B   H1     1
+ATOM   3917 H   H2   . HOH  B ?  1285 .    12.0081    20.6416    24.6588  0.0  0.0  ?  ?  ?  ?  ?  .   1285  HOH B   H2     1
+ATOM   3918 O   O    . HOH  B ?  1286 .    13.7528    21.4199    20.1925  0.0  0.0  ?  ?  ?  ?  ?  .   1286  HOH B    O     1
+ATOM   3919 H   H1   . HOH  B ?  1286 .    13.7503    22.1684    19.5958  0.0  0.0  ?  ?  ?  ?  ?  .   1286  HOH B   H1     1
+ATOM   3920 H   H2   . HOH  B ?  1286 .    14.6740    21.1678    20.2572  0.0  0.0  ?  ?  ?  ?  ?  .   1286  HOH B   H2     1
+ATOM   3921 O   O    . HOH  B ?  1287 .    10.1827    21.0018    19.3944  0.0  0.0  ?  ?  ?  ?  ?  .   1287  HOH B    O     1
+ATOM   3922 H   H1   . HOH  B ?  1287 .    10.4971    20.5133    18.6336  0.0  0.0  ?  ?  ?  ?  ?  .   1287  HOH B   H1     1
+ATOM   3923 H   H2   . HOH  B ?  1287 .    10.4551    21.9044    19.2293  0.0  0.0  ?  ?  ?  ?  ?  .   1287  HOH B   H2     1
+ATOM   3924 O   O    . HOH  B ?  1288 .    12.2415    21.9564    16.2715  0.0  0.0  ?  ?  ?  ?  ?  .   1288  HOH B    O     1
+ATOM   3925 H   H1   . HOH  B ?  1288 .    11.5770    22.5914    16.0041  0.0  0.0  ?  ?  ?  ?  ?  .   1288  HOH B   H1     1
+ATOM   3926 H   H2   . HOH  B ?  1288 .    11.7423    21.1839    16.5366  0.0  0.0  ?  ?  ?  ?  ?  .   1288  HOH B   H2     1
+ATOM   3927 O   O    . HOH  B ?  1289 .    11.6529    20.6366    21.6490  0.0  0.0  ?  ?  ?  ?  ?  .   1289  HOH B    O     1
+ATOM   3928 H   H1   . HOH  B ?  1289 .    11.0026    20.7285    20.9526  0.0  0.0  ?  ?  ?  ?  ?  .   1289  HOH B   H1     1
+ATOM   3929 H   H2   . HOH  B ?  1289 .    12.4817    20.8808    21.2372  0.0  0.0  ?  ?  ?  ?  ?  .   1289  HOH B   H2     1
+ATOM   3930 O   O    . HOH  B ?  1290 .    13.4158    20.9528    31.4755  0.0  0.0  ?  ?  ?  ?  ?  .   1290  HOH B    O     1
+ATOM   3931 H   H1   . HOH  B ?  1290 .    14.1291    21.4074    31.9237  0.0  0.0  ?  ?  ?  ?  ?  .   1290  HOH B   H1     1
+ATOM   3932 H   H2   . HOH  B ?  1290 .    13.0422    21.6112    30.8898  0.0  0.0  ?  ?  ?  ?  ?  .   1290  HOH B   H2     1
+ATOM   3933 O   O    . HOH  B ?  1291 .    11.8787    19.4864    36.6966  0.0  0.0  ?  ?  ?  ?  ?  .   1291  HOH B    O     1
+ATOM   3934 H   H1   . HOH  B ?  1291 .    12.3888    20.1448    37.1684  0.0  0.0  ?  ?  ?  ?  ?  .   1291  HOH B   H1     1
+ATOM   3935 H   H2   . HOH  B ?  1291 .    11.0968    19.9539    36.4026  0.0  0.0  ?  ?  ?  ?  ?  .   1291  HOH B   H2     1
+ATOM   3936 O   O    . HOH  B ?  1292 .     9.9987    22.3542    31.1471  0.0  0.0  ?  ?  ?  ?  ?  .   1292  HOH B    O     1
+ATOM   3937 H   H1   . HOH  B ?  1292 .     9.6308    21.6094    30.6716  0.0  0.0  ?  ?  ?  ?  ?  .   1292  HOH B   H1     1
+ATOM   3938 H   H2   . HOH  B ?  1292 .    10.8579    22.4927    30.7485  0.0  0.0  ?  ?  ?  ?  ?  .   1292  HOH B   H2     1
+ATOM   3939 O   O    . HOH  B ?  1293 .    10.6702    23.6009    18.7916  0.0  0.0  ?  ?  ?  ?  ?  .   1293  HOH B    O     1
+ATOM   3940 H   H1   . HOH  B ?  1293 .    10.3186    23.7382    17.9120  0.0  0.0  ?  ?  ?  ?  ?  .   1293  HOH B   H1     1
+ATOM   3941 H   H2   . HOH  B ?  1293 .    10.1320    24.1572    19.3547  0.0  0.0  ?  ?  ?  ?  ?  .   1293  HOH B   H2     1
+ATOM   3942 O   O    . HOH  B ?  1294 .    10.3073    18.1322    32.9610  0.0  0.0  ?  ?  ?  ?  ?  .   1294  HOH B    O     1
+ATOM   3943 H   H1   . HOH  B ?  1294 .    10.9421    18.3955    32.2947  0.0  0.0  ?  ?  ?  ?  ?  .   1294  HOH B   H1     1
+ATOM   3944 H   H2   . HOH  B ?  1294 .    10.8418    17.8387    33.6989  0.0  0.0  ?  ?  ?  ?  ?  .   1294  HOH B   H2     1
+ATOM   3945 O   O    . HOH  B ?  1295 .    11.6510    19.5203    12.0421  0.0  0.0  ?  ?  ?  ?  ?  .   1295  HOH B    O     1
+ATOM   3946 H   H1   . HOH  B ?  1295 .    11.9321    20.0095    11.2689  0.0  0.0  ?  ?  ?  ?  ?  .   1295  HOH B   H1     1
+ATOM   3947 H   H2   . HOH  B ?  1295 .    12.4372    19.4558    12.5842  0.0  0.0  ?  ?  ?  ?  ?  .   1295  HOH B   H2     1
+ATOM   3948 O   O    . HOH  B ?  1296 .     8.8553    22.9741     7.6468  0.0  0.0  ?  ?  ?  ?  ?  .   1296  HOH B    O     1
+ATOM   3949 H   H1   . HOH  B ?  1296 .     9.6569    22.8111     7.1497  0.0  0.0  ?  ?  ?  ?  ?  .   1296  HOH B   H1     1
+ATOM   3950 H   H2   . HOH  B ?  1296 .     8.2075    22.3874     7.2566  0.0  0.0  ?  ?  ?  ?  ?  .   1296  HOH B   H2     1
+ATOM   3951 O   O    . HOH  B ?  1297 .    12.3336    22.7715    29.8022  0.0  0.0  ?  ?  ?  ?  ?  .   1297  HOH B    O     1
+ATOM   3952 H   H1   . HOH  B ?  1297 .    12.3097    22.4510    28.9005  0.0  0.0  ?  ?  ?  ?  ?  .   1297  HOH B   H1     1
+ATOM   3953 H   H2   . HOH  B ?  1297 .    12.7733    23.6197    29.7439  0.0  0.0  ?  ?  ?  ?  ?  .   1297  HOH B   H2     1
+ATOM   3954 O   O    . HOH  B ?  1298 .    10.8290    23.5104    25.5429  0.0  0.0  ?  ?  ?  ?  ?  .   1298  HOH B    O     1
+ATOM   3955 H   H1   . HOH  B ?  1298 .    11.2425    22.9475    24.8884  0.0  0.0  ?  ?  ?  ?  ?  .   1298  HOH B   H1     1
+ATOM   3956 H   H2   . HOH  B ?  1298 .     9.9284    23.6143    25.2356  0.0  0.0  ?  ?  ?  ?  ?  .   1298  HOH B   H2     1
+ATOM   3957 O   O    . HOH  B ?  1299 .     9.2382    19.1208    13.2835  0.0  0.0  ?  ?  ?  ?  ?  .   1299  HOH B    O     1
+ATOM   3958 H   H1   . HOH  B ?  1299 .    10.0042    19.4440    12.8091  0.0  0.0  ?  ?  ?  ?  ?  .   1299  HOH B   H1     1
+ATOM   3959 H   H2   . HOH  B ?  1299 .     9.6006    18.6739    14.0484  0.0  0.0  ?  ?  ?  ?  ?  .   1299  HOH B   H2     1
+ATOM   3960 O   O    . HOH  B ?  1300 .    13.0582    20.7837     6.2946  0.0  0.0  ?  ?  ?  ?  ?  .   1300  HOH B    O     1
+ATOM   3961 H   H1   . HOH  B ?  1300 .    13.6779    21.3934     6.6951  0.0  0.0  ?  ?  ?  ?  ?  .   1300  HOH B   H1     1
+ATOM   3962 H   H2   . HOH  B ?  1300 .    12.2168    21.2387     6.3303  0.0  0.0  ?  ?  ?  ?  ?  .   1300  HOH B   H2     1
+ATOM   3963 O   O    . HOH  B ?  1301 .    12.1926    21.7476    27.2601  0.0  0.0  ?  ?  ?  ?  ?  .   1301  HOH B    O     1
+ATOM   3964 H   H1   . HOH  B ?  1301 .    11.7448    22.4188    26.7451  0.0  0.0  ?  ?  ?  ?  ?  .   1301  HOH B   H1     1
+ATOM   3965 H   H2   . HOH  B ?  1301 .    11.9430    20.9213    26.8465  0.0  0.0  ?  ?  ?  ?  ?  .   1301  HOH B   H2     1
+ATOM   3966 O   O    . HOH  B ?  1302 .    13.3917    18.1463    41.8446  0.0  0.0  ?  ?  ?  ?  ?  .   1302  HOH B    O     1
+ATOM   3967 H   H1   . HOH  B ?  1302 .    14.2897    18.1905    42.1733  0.0  0.0  ?  ?  ?  ?  ?  .   1302  HOH B   H1     1
+ATOM   3968 H   H2   . HOH  B ?  1302 .    13.2169    19.0240    41.5052  0.0  0.0  ?  ?  ?  ?  ?  .   1302  HOH B   H2     1
+ATOM   3969 O   O    . HOH  B ?  1303 .    10.6668    23.0564    38.1748  0.0  0.0  ?  ?  ?  ?  ?  .   1303  HOH B    O     1
+ATOM   3970 H   H1   . HOH  B ?  1303 .    10.8078    23.5864    37.3903  0.0  0.0  ?  ?  ?  ?  ?  .   1303  HOH B   H1     1
+ATOM   3971 H   H2   . HOH  B ?  1303 .     9.7555    22.7705    38.1107  0.0  0.0  ?  ?  ?  ?  ?  .   1303  HOH B   H2     1
+ATOM   3972 O   O    . HOH  B ?  1304 .    13.0052    21.5039    38.2464  0.0  0.0  ?  ?  ?  ?  ?  .   1304  HOH B    O     1
+ATOM   3973 H   H1   . HOH  B ?  1304 .    12.2371    22.0740    38.2817  0.0  0.0  ?  ?  ?  ?  ?  .   1304  HOH B   H1     1
+ATOM   3974 H   H2   . HOH  B ?  1304 .    13.1040    21.1786    39.1412  0.0  0.0  ?  ?  ?  ?  ?  .   1304  HOH B   H2     1
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\ No newline at end of file
diff --git a/protons/tests/cli-tests/run-cli/1D-calibration-implicit-checkpoint-0.xml b/protons/tests/cli-tests/run-cli/1D-calibration-implicit-checkpoint-0.xml
new file mode 100644
index 0000000..8cd945b
--- /dev/null
+++ b/protons/tests/cli-tests/run-cli/1D-calibration-implicit-checkpoint-0.xml
@@ -0,0 +1,4682 @@
+<Checkpoint runtype="protons-v1" date="2019-03-28 13:43:46.501379"><NCMCProtonDrive temperature_kelvin="300.0" sampling_method="0">
+  <TitratableResidue xmlns:py="http://codespeak.net/lxml/objectify/pytype" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" index="1" name="Chain A Residue FD3 1" state="0" type="FD3">
+    <atom index="0"/>
+    <atom index="1"/>
+    <atom index="3"/>
+    <atom index="5"/>
+    <atom index="7"/>
+    <atom index="9"/>
+    <atom index="10"/>
+    <atom index="11"/>
+    <atom index="14"/>
+    <atom index="17"/>
+    <atom index="20"/>
+    <atom index="22"/>
+    <atom index="23"/>
+    <atom index="24"/>
+    <atom index="25"/>
+    <atom index="28"/>
+    <atom index="31"/>
+    <atom index="34"/>
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+    <atom index="40"/>
+    <atom index="42"/>
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+    <atom index="44"/>
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+    <atom index="46"/>
+    <atom index="48"/>
+    <atom index="50"/>
+    <atom index="51"/>
+    <atom index="52"/>
+    <atom index="54"/>
+    <atom index="56"/>
+    <atom index="58"/>
+    <atom index="60"/>
+    <atom index="2"/>
+    <atom index="4"/>
+    <atom index="6"/>
+    <atom index="8"/>
+    <atom index="12"/>
+    <atom index="13"/>
+    <atom index="15"/>
+    <atom index="18"/>
+    <atom index="19"/>
+    <atom index="21"/>
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+    <atom index="27"/>
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+    <atom index="30"/>
+    <atom index="32"/>
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+    <atom index="35"/>
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+    <atom index="38"/>
+    <atom index="41"/>
+    <atom index="47"/>
+    <atom index="49"/>
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+    <atom index="55"/>
+    <atom index="57"/>
+    <atom index="59"/>
+    <atom index="61"/>
+    <atom index="16"/>
+    <atom index="39"/>
+    <exception index="5"/>
+    <exception index="7"/>
+    <exception index="10"/>
+    <exception index="13"/>
+    <exception index="15"/>
+    <exception index="17"/>
+    <exception index="19"/>
+    <exception index="21"/>
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+    <exception index="32"/>
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+    <pka_data border="1" class="dataframe">
+      <thead>
+        <tr style="text-align: right;">
+          <th>pH</th>
+          <th>Temperature (K)</th>
+          <th>Ionic strength (mM)</th>
+          <th>log population</th>
+          <th>State</th>
+        </tr>
+      </thead>
+      <tbody>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-0.209288</td>
+          <td>0.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-1.761733</td>
+          <td>1.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-4.334626</td>
+          <td>2.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.526413</td>
+          <td>3.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.862455</td>
+          <td>4.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.862455</td>
+          <td>5.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-8.414900</td>
+          <td>6.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-8.414900</td>
+          <td>7.0</td>
+        </tr>
+      </tbody>
+    </pka_data>
+    <TitrationState anion_count="0" cation_count="0" g_k="0.0" index="0" proton_count="2" target_weight="None">
+      <charge charge_index="0" py:pytype="str">-0.086300000000000</charge>
+      <charge charge_index="1" py:pytype="str">-0.078100000000000</charge>
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+		<Position x="6.098787755069154" y=".21876837127610427" z="2.7042272734606563"/>
+		<Position x="6.077581437394954" y=".12476580924606973" z="2.654149630656308"/>
+	</Positions>
+	<Velocities>
+		<Velocity x="-.07536709089134636" y="-.16311753012763028" z=".05001419243220703"/>
+		<Velocity x="-.02095386932714872" y="-.29344918734793857" z=".12686346318695366"/>
+		<Velocity x=".05749726693673402" y=".3496079998698405" z=".16218731886703622"/>
+		<Velocity x="-.001662347999573771" y="-.15574927191587765" z="-.042856219622945155"/>
+		<Velocity x=".4290693875983415" y=".04958123703016979" z="-.07389993230468868"/>
+		<Velocity x=".07313059808090193" y="-.17216919241658907" z=".02387865327916827"/>
+		<Velocity x=".05633899611210498" y="-.32428398089006116" z=".04547228910538476"/>
+		<Velocity x=".08194202867024673" y="-.2515060080703306" z="-.05830428509038911"/>
+		<Velocity x="-.41923326163068186" y=".23291064613814547" z=".2358257653058664"/>
+		<Velocity x="-.12629010885654837" y=".26557643478157805" z=".11769551442310183"/>
+		<Velocity x="-.18464249437707814" y=".5937406493467285" z="-.06250276724088978"/>
+		<Velocity x="-.015007836532842062" y=".14324325294042473" z="-.13551639313865635"/>
+		<Velocity x=".35691088291644874" y=".24468574356539294" z=".3056838567326432"/>
+		<Velocity x=".06513930480622662" y="-.9685133801146879" z=".457745032225975"/>
+		<Velocity x="-.15050296170946012" y=".07201790830945931" z=".013456454411383517"/>
+		<Velocity x=".5736360655090584" y="-.6619906522702435" z="-.5333254521756087"/>
+		<Velocity x="-.20988555488646068" y=".07735314193998384" z=".14295852389004357"/>
+		<Velocity x="-.26524517311000495" y="-.04849607441767188" z=".10553419675466279"/>
+		<Velocity x="-.05652215496626093" y="-.12366313985629993" z=".37932315536380223"/>
+		<Velocity x="-.24013406870949397" y="-.2482547302650535" z="-.029764996360354398"/>
+		<Velocity x="-.4287169589141129" y=".27402225507915773" z=".04563644226007898"/>
+		<Velocity x="-.7494896644331249" y=".36703870188378457" z=".44488135034808973"/>
+		<Velocity x="-.27627097991696986" y=".4700112828216343" z=".05812042731913635"/>
+		<Velocity x=".22505157416983457" y=".32299121851038604" z=".2236422807741032"/>
+		<Velocity x="-.02794828673652409" y=".4584779246367553" z="-.8027451822111564"/>
+		<Velocity x=".10084344383005667" y=".1402069854800464" z="-.04955632274121494"/>
+		<Velocity x=".6216715520957848" y=".6286313637293526" z="-1.1285430760513615"/>
+		<Velocity x=".686376469915792" y=".09012973957828047" z=".6097670141010378"/>
+		<Velocity x=".4235738646347196" y="-.1485978835005668" z=".9319325172943369"/>
+		<Velocity x="-.7357846567059182" y="-.7670531340070974" z="1.5247684693217187"/>
+		<Velocity x=".6543607803681127" y=".6516858088494929" z="1.535901450344156"/>
+		<Velocity x="-.0900642853215542" y="-.7771332240189801" z=".31107430838926625"/>
+		<Velocity x="-.6068462534498134" y="-1.2624639970351368" z="-.043494947994422516"/>
+		<Velocity x="-.6299514253871119" y="-.21276346404853816" z="1.3075554074912308"/>
+		<Velocity x="-.025106672319493244" y="-.23216770351673024" z="-.32343973142709725"/>
+		<Velocity x=".2342604979583717" y="-.3890956811175003" z="-.08539143027811626"/>
+		<Velocity x=".1864452640175466" y=".1895824241872459" z="-1.0829952116259294"/>
+		<Velocity x=".5422277145690644" y="-.3215621074198018" z=".06464280766643199"/>
+		<Velocity x=".15684928736451068" y=".4738030200064987" z="-.7060421659149445"/>
+		<Velocity x="1.128020475036068" y="-.4379238429214237" z="-.1499493003330077"/>
+		<Velocity x="-.6543889769666271" y="-.29837848821380936" z="-.5291914982054832"/>
+		<Velocity x="-2.313315781661202" y=".5305702533710506" z="-.5042950391629661"/>
+		<Velocity x="-.3653020739068293" y="-.22544599385861253" z=".21200583344048782"/>
+		<Velocity x=".16009326311409666" y=".2720145892948601" z="-.5394814726647589"/>
+		<Velocity x=".08845799680762174" y=".15056336658193137" z="-.5340440386159642"/>
+		<Velocity x=".16874095984757653" y=".17264692028081033" z=".11189361684800377"/>
+		<Velocity x=".4607265234803941" y=".012647801735026106" z=".40369800123949867"/>
+		<Velocity x=".3111810462296982" y="-.08408000178076101" z=".36029634182084236"/>
+		<Velocity x=".5237375823846925" y="-.0048547319635573825" z=".37781043716818574"/>
+		<Velocity x=".804057370652009" y="-.3837790748830594" z=".9648688671688747"/>
+		<Velocity x=".15018660544464232" y="-.07849909835386412" z=".028403813895985376"/>
+		<Velocity x=".09263820396874738" y="-.2280875441534923" z="-.0191829340715561"/>
+		<Velocity x=".19460372346899077" y=".2760722041028504" z="-.015468210925289853"/>
+		<Velocity x="-.4460290536038978" y=".4356548928982042" z=".005971084001051034"/>
+		<Velocity x="-.07965210353333649" y=".09662936862321292" z=".028196071419469598"/>
+		<Velocity x=".004530397531351343" y=".18090861954085205" z="-.1784091213299481"/>
+		<Velocity x="-.06189020564367521" y=".166076543721664" z="-.023201777465127253"/>
+		<Velocity x="-.05631127720137481" y=".03464643288951848" z="-.014103024056417496"/>
+		<Velocity x=".028028645597499586" y=".0038756803814245914" z="-.04322657148677683"/>
+		<Velocity x=".23454404191757233" y=".09989461062544332" z="-.18727857583514854"/>
+		<Velocity x=".1540444814731744" y="-.02048739427986379" z="-.11066001137935737"/>
+		<Velocity x=".19320726278124573" y="-.26140581127737483" z=".3249924841224421"/>
+	</Velocities>
+</State><TopologyFile format="pdbx">data_cell
+# Created with OpenMM 7.3, 2018-12-22
+#
+_cell.length_a        63.2770
+_cell.length_b        68.8320
+_cell.length_c        63.7150
+_cell.angle_alpha     90.0000
+_cell.angle_beta      90.0000
+_cell.angle_gamma     90.0000
+#
+loop_
+_struct_conn.id
+_struct_conn.conn_type_id
+_struct_conn.ptnr1_label_asym_id
+_struct_conn.ptnr1_label_comp_id
+_struct_conn.ptnr1_label_seq_id
+_struct_conn.ptnr1_label_atom_id
+_struct_conn.ptnr2_label_asym_id
+_struct_conn.ptnr2_label_comp_id
+_struct_conn.ptnr2_label_seq_id
+_struct_conn.ptnr2_label_atom_id
+bond1 covale A FD3      1 C66  A FD3      1 H1  
+bond2 covale A FD3      1 C64  A FD3      1 H2  
+bond3 covale A FD3      1 C63  A FD3      1 H3  
+bond4 covale A FD3      1 C62  A FD3      1 H4  
+bond5 covale A FD3      1 N43  A FD3      1 H5  
+bond6 covale A FD3      1 N43  A FD3      1 H6  
+bond7 covale A FD3      1 N54  A FD3      1 H8  
+bond8 covale A FD3      1 N54  A FD3      1 H7  
+bond9 covale A FD3      1 C34  A FD3      1 H9  
+bond10 covale A FD3      1 C34  A FD3      1 H10 
+bond11 covale A FD3      1 C31  A FD3      1 H11 
+bond12 covale A FD3      1 C71  A FD3      1 H13 
+bond13 covale A FD3      1 C71  A FD3      1 H12 
+bond14 covale A FD3      1 C72  A FD3      1 H15 
+bond15 covale A FD3      1 C72  A FD3      1 H14 
+bond16 covale A FD3      1 C74  A FD3      1 H17 
+bond17 covale A FD3      1 C74  A FD3      1 H16 
+bond18 covale A FD3      1 C75  A FD3      1 H18 
+bond19 covale A FD3      1 C75  A FD3      1 H19 
+bond20 covale A FD3      1 N40  A FD3      1 H20 
+bond21 covale A FD3      1 N40  A FD3      1 H21 
+bond22 covale A FD3      1 N29  A FD3      1 H22 
+bond23 covale A FD3      1 C3   A FD3      1 H23 
+bond24 covale A FD3      1 C4   A FD3      1 H24 
+bond25 covale A FD3      1 C1   A FD3      1 H25 
+bond26 covale A FD3      1 C5   A FD3      1 H26 
+bond27 covale A FD3      1 C6   A FD3      1 H27 
+bond28 covale A FD3      1 C7   A FD3      1 H28 
+bond29 covale A FD3      1 C8   A FD3      1 H29 
+bond30 covale A FD3      1 C65  A FD3      1 C66 
+bond31 covale A FD3      1 C65  A FD3      1 C64 
+bond32 covale A FD3      1 C65  A FD3      1 C34 
+bond33 covale A FD3      1 C66  A FD3      1 C61 
+bond34 covale A FD3      1 C64  A FD3      1 C63 
+bond35 covale A FD3      1 C63  A FD3      1 C62 
+bond36 covale A FD3      1 C62  A FD3      1 C61 
+bond37 covale A FD3      1 C61  A FD3      1 C25 
+bond38 covale A FD3      1 C25  A FD3      1 N43 
+bond39 covale A FD3      1 C25  A FD3      1 N54 
+bond40 covale A FD3      1 C34  A FD3      1 C31 
+bond41 covale A FD3      1 C31  A FD3      1 C35 
+bond42 covale A FD3      1 C31  A FD3      1 N29 
+bond43 covale A FD3      1 C35  A FD3      1 O36 
+bond44 covale A FD3      1 C35  A FD3      1 N81 
+bond45 covale A FD3      1 N81  A FD3      1 C71 
+bond46 covale A FD3      1 N81  A FD3      1 C75 
+bond47 covale A FD3      1 C71  A FD3      1 C72 
+bond48 covale A FD3      1 C72  A FD3      1 N40 
+bond49 covale A FD3      1 C74  A FD3      1 C75 
+bond50 covale A FD3      1 C74  A FD3      1 N40 
+bond51 covale A FD3      1 N29  A FD3      1 S12 
+bond52 covale A FD3      1 S12  A FD3      1 O32 
+bond53 covale A FD3      1 S12  A FD3      1 O33 
+bond54 covale A FD3      1 S12  A FD3      1 C2  
+bond55 covale A FD3      1 C2   A FD3      1 C3  
+bond56 covale A FD3      1 C2   A FD3      1 C1  
+bond57 covale A FD3      1 C3   A FD3      1 C4  
+bond58 covale A FD3      1 C4   A FD3      1 C10 
+bond59 covale A FD3      1 C9   A FD3      1 C10 
+bond60 covale A FD3      1 C9   A FD3      1 C1  
+bond61 covale A FD3      1 C9   A FD3      1 C8  
+bond62 covale A FD3      1 C10  A FD3      1 C5  
+bond63 covale A FD3      1 C5   A FD3      1 C6  
+bond64 covale A FD3      1 C6   A FD3      1 C7  
+bond65 covale A FD3      1 C7   A FD3      1 C8  
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.Cartn_x_esd
+_atom_site.Cartn_y_esd
+_atom_site.Cartn_z_esd
+_atom_site.occupancy_esd
+_atom_site.B_iso_or_equiv_esd
+_atom_site.pdbx_formal_charge
+_atom_site.auth_seq_id
+_atom_site.auth_comp_id
+_atom_site.auth_asym_id
+_atom_site.auth_atom_id
+_atom_site.pdbx_PDB_model_num
+ATOM      1 C   C65  . FD3  A ?     1 .    -3.2450     5.7480    20.2080  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C65     1
+ATOM      2 C   C66  . FD3  A ?     1 .    -3.8130     7.0280    20.1030  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C66     1
+ATOM      3 H   H1   . FD3  A ?     1 .    -4.8513     7.1356    20.4065  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H1     1
+ATOM      4 C   C64  . FD3  A ?     1 .    -1.8960     5.5640    19.8250  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C64     1
+ATOM      5 H   H2   . FD3  A ?     1 .    -1.4512     4.5765    19.8449  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H2     1
+ATOM      6 C   C63  . FD3  A ?     1 .    -1.1280     6.6450    19.3710  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C63     1
+ATOM      7 H   H3   . FD3  A ?     1 .    -0.0940     6.4947    19.0646  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H3     1
+ATOM      8 C   C62  . FD3  A ?     1 .    -1.7070     7.9240    19.2760  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C62     1
+ATOM      9 H   H4   . FD3  A ?     1 .    -1.0869     8.7369    18.9069  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H4     1
+ATOM     10 C   C61  . FD3  A ?     1 .    -3.0560     8.1170    19.6400  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C61     1
+ATOM     11 C   C25  . FD3  A ?     1 .    -3.6940     9.4740    19.5440  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C25     1
+ATOM     12 N   N43  . FD3  A ?     1 .    -2.9810    10.4910    19.1390  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N43     1
+ATOM     13 H   H5   . FD3  A ?     1 .    -3.3699    11.4238    19.1415  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H5     1
+ATOM     14 H   H6   . FD3  A ?     1 .    -2.0109    10.3593    18.8997  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H6     1
+ATOM     15 N   N54  . FD3  A ?     1 .    -4.9560     9.6140    19.8860  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N54     1
+ATOM     16 H   H8   . FD3  A ?     1 .    -5.4981     8.7933    20.1119  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H8     1
+ATOM     17 H   H7   . FD3  A ?     1 .    -5.4378    10.4848    19.7129  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H7     1
+ATOM     18 C   C34  . FD3  A ?     1 .    -4.0900     4.5600    20.7130  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C34     1
+ATOM     19 H   H9   . FD3  A ?     1 .    -3.7484     3.6416    20.2227  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H9     1
+ATOM     20 H   H10  . FD3  A ?     1 .    -5.1344     4.6721    20.3903  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H10     1
+ATOM     21 C   C31  . FD3  A ?     1 .    -4.0520     4.3820    22.2420  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C31     1
+ATOM     22 H   H11  . FD3  A ?     1 .    -4.2134     3.3144    22.4374  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H11     1
+ATOM     23 C   C35  . FD3  A ?     1 .    -2.7330     4.7590    22.8850  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C35     1
+ATOM     24 O   O36  . FD3  A ?     1 .    -2.7060     5.8960    23.3530  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O36     1
+ATOM     25 N   N81  . FD3  A ?     1 .    -1.6530     3.9220    22.9120  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N81     1
+ATOM     26 C   C71  . FD3  A ?     1 .    -1.5950     2.7340    22.0300  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C71     1
+ATOM     27 H   H13  . FD3  A ?     1 .    -2.5484     2.4492    21.5736  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H13     1
+ATOM     28 H   H12  . FD3  A ?     1 .    -0.8605     2.8964    21.2296  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H12     1
+ATOM     29 C   C72  . FD3  A ?     1 .    -1.1190     1.5670    22.9310  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C72     1
+ATOM     30 H   H15  . FD3  A ?     1 .    -0.8443     0.6955    22.3247  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H15     1
+ATOM     31 H   H14  . FD3  A ?     1 .    -1.9640     1.2801    23.5669  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H14     1
+ATOM     32 C   C74  . FD3  A ?     1 .     0.1300     3.3040    24.3760  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C74     1
+ATOM     33 H   H17  . FD3  A ?     1 .    -0.4830     3.3534    25.2843  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H17     1
+ATOM     34 H   H16  . FD3  A ?     1 .     1.1715     3.4823    24.6671  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H16     1
+ATOM     35 C   C75  . FD3  A ?     1 .    -0.3720     4.4270    23.4370  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C75     1
+ATOM     36 H   H18  . FD3  A ?     1 .     0.3382     4.6016    22.6174  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H18     1
+ATOM     37 H   H19  . FD3  A ?     1 .    -0.4873     5.3610    24.0083  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H19     1
+ATOM     38 N   N40  . FD3  A ?     1 .    -0.0250     1.9370    23.8060  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N40     1
+ATOM     39 H   H20  . FD3  A ?     1 .     0.8474     1.7525    23.2756  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H20     1
+ATOM     40 H   H21  . FD3  A ?     1 .     0.0280     1.2521    24.5854  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H21     1
+ATOM     41 N   N29  . FD3  A ?     1 .    -5.1560     5.1010    22.8930  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N29     1
+ATOM     42 H   H22  . FD3  A ?     1 .    -4.7252     5.8219    23.4721  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H22     1
+ATOM     43 S   S12  . FD3  A ?     1 .    -6.0160     4.3560    24.1820  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  S12     1
+ATOM     44 O   O32  . FD3  A ?     1 .    -7.0700     5.2380    24.6080  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O32     1
+ATOM     45 O   O33  . FD3  A ?     1 .    -6.2660     2.9880    23.8750  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O33     1
+ATOM     46 C   C2   . FD3  A ?     1 .    -4.7590     4.4100    25.3600  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C2     1
+ATOM     47 C   C3   . FD3  A ?     1 .    -4.4710     5.6480    25.9580  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C3     1
+ATOM     48 H   H23  . FD3  A ?     1 .    -5.0520     6.5362    25.7066  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H23     1
+ATOM     49 C   C4   . FD3  A ?     1 .    -3.4430     5.7550    26.9290  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C4     1
+ATOM     50 H   H24  . FD3  A ?     1 .    -3.2352     6.7111    27.4026  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H24     1
+ATOM     51 C   C9   . FD3  A ?     1 .    -3.0190     3.3300    26.6770  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C9     1
+ATOM     52 C   C10  . FD3  A ?     1 .    -2.7100     4.5860    27.2970  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C10     1
+ATOM     53 C   C1   . FD3  A ?     1 .    -4.0540     3.2590    25.7070  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C1     1
+ATOM     54 H   H25  . FD3  A ?     1 .    -4.3160     2.2987    25.2654  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H25     1
+ATOM     55 C   C5   . FD3  A ?     1 .    -1.6680     4.6280    28.2750  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C5     1
+ATOM     56 H   H26  . FD3  A ?     1 .    -1.4336     5.5660    28.7732  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H26     1
+ATOM     57 C   C6   . FD3  A ?     1 .    -0.9450     3.4410    28.6250  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C6     1
+ATOM     58 H   H27  . FD3  A ?     1 .    -0.1749     3.4810    29.3939  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H27     1
+ATOM     59 C   C7   . FD3  A ?     1 .    -1.2660     2.2110    28.0000  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C7     1
+ATOM     60 H   H28  . FD3  A ?     1 .    -0.7470     1.3039    28.3040  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H28     1
+ATOM     61 C   C8   . FD3  A ?     1 .    -2.2910     2.1500    27.0330  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C8     1
+ATOM     62 H   H29  . FD3  A ?     1 .    -2.5607     1.1909    26.5980  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H29     1
+</TopologyFile></Checkpoint>
\ No newline at end of file
diff --git a/protons/tests/cli-tests/run-cli/1D-equilibrium-checkpoint-0.xml b/protons/tests/cli-tests/run-cli/1D-equilibrium-checkpoint-0.xml
new file mode 100644
index 0000000..880f16e
--- /dev/null
+++ b/protons/tests/cli-tests/run-cli/1D-equilibrium-checkpoint-0.xml
@@ -0,0 +1,47126 @@
+<Checkpoint runtype="protons-v1" date="2019-03-28 13:44:41.871208"><NCMCProtonDrive temperature_kelvin="300.0" pressure_bar="1.01325" sampling_method="0">
+  <TitratableResidue xmlns:py="http://codespeak.net/lxml/objectify/pytype" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" index="1" name="Chain A Residue FD3 1" state="0" type="FD3">
+    <atom index="0"/>
+    <atom index="1"/>
+    <atom index="3"/>
+    <atom index="5"/>
+    <atom index="7"/>
+    <atom index="9"/>
+    <atom index="10"/>
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+    <atom index="17"/>
+    <atom index="20"/>
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+    <atom index="34"/>
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+    <atom index="42"/>
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+    <atom index="50"/>
+    <atom index="51"/>
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+    <atom index="56"/>
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+    <atom index="60"/>
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+    <atom index="4"/>
+    <atom index="6"/>
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+    <atom index="38"/>
+    <atom index="41"/>
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+    <atom index="49"/>
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+    <atom index="55"/>
+    <atom index="57"/>
+    <atom index="59"/>
+    <atom index="61"/>
+    <atom index="16"/>
+    <atom index="39"/>
+    <exception index="5"/>
+    <exception index="7"/>
+    <exception index="10"/>
+    <exception index="13"/>
+    <exception index="15"/>
+    <exception index="17"/>
+    <exception index="19"/>
+    <exception index="21"/>
+    <exception index="24"/>
+    <exception index="25"/>
+    <exception index="27"/>
+    <exception index="32"/>
+    <exception index="34"/>
+    <exception index="37"/>
+    <exception index="39"/>
+    <exception index="40"/>
+    <exception index="42"/>
+    <exception index="44"/>
+    <exception index="45"/>
+    <exception index="48"/>
+    <exception index="51"/>
+    <exception index="55"/>
+    <exception index="56"/>
+    <exception index="60"/>
+    <exception index="61"/>
+    <exception index="62"/>
+    <exception index="64"/>
+    <exception index="66"/>
+    <exception index="68"/>
+    <exception index="73"/>
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+    <exception index="79"/>
+    <exception index="80"/>
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+    <exception index="100"/>
+    <exception index="101"/>
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+    <exception index="106"/>
+    <exception index="108"/>
+    <exception index="110"/>
+    <exception index="113"/>
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+    <exception index="131"/>
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+    <exception index="145"/>
+    <exception index="146"/>
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+    <exception index="160"/>
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+    <exception index="166"/>
+    <exception index="168"/>
+    <exception index="169"/>
+    <exception index="171"/>
+    <exception index="173"/>
+    <exception index="175"/>
+    <exception index="176"/>
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+    <exception index="181"/>
+    <exception index="182"/>
+    <exception index="190"/>
+    <exception index="191"/>
+    <exception index="192"/>
+    <exception index="194"/>
+    <exception index="195"/>
+    <exception index="197"/>
+    <exception index="198"/>
+    <exception index="199"/>
+    <exception index="201"/>
+    <exception index="203"/>
+    <exception index="204"/>
+    <exception index="206"/>
+    <exception index="207"/>
+    <exception index="208"/>
+    <exception index="211"/>
+    <exception index="213"/>
+    <exception index="214"/>
+    <exception index="218"/>
+    <exception index="219"/>
+    <exception index="220"/>
+    <exception index="222"/>
+    <exception index="223"/>
+    <exception index="225"/>
+    <exception index="227"/>
+    <exception index="228"/>
+    <exception index="231"/>
+    <exception index="233"/>
+    <exception index="235"/>
+    <exception index="237"/>
+    <exception index="240"/>
+    <exception index="242"/>
+    <exception index="246"/>
+    <exception index="248"/>
+    <exception index="249"/>
+    <exception index="251"/>
+    <exception index="254"/>
+    <exception index="258"/>
+    <exception index="260"/>
+    <exception index="262"/>
+    <exception index="264"/>
+    <exception index="266"/>
+    <exception index="267"/>
+    <exception index="269"/>
+    <exception index="273"/>
+    <exception index="275"/>
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+    <exception index="279"/>
+    <exception index="280"/>
+    <exception index="283"/>
+    <exception index="285"/>
+    <exception index="287"/>
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+    <exception index="291"/>
+    <exception index="294"/>
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+    <exception index="300"/>
+    <exception index="304"/>
+    <exception index="306"/>
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+    <exception index="332"/>
+    <exception index="333"/>
+    <exception index="334"/>
+    <exception index="336"/>
+    <pka_data border="1" class="dataframe">
+      <thead>
+        <tr style="text-align: right;">
+          <th>pH</th>
+          <th>Temperature (K)</th>
+          <th>Ionic strength (mM)</th>
+          <th>log population</th>
+          <th>State</th>
+        </tr>
+      </thead>
+      <tbody>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-0.209288</td>
+          <td>0.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-1.761733</td>
+          <td>1.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-4.334626</td>
+          <td>2.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.526413</td>
+          <td>3.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.862455</td>
+          <td>4.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-6.862455</td>
+          <td>5.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-8.414900</td>
+          <td>6.0</td>
+        </tr>
+        <tr>
+          <td>7.8</td>
+          <td>298.15</td>
+          <td>NaN</td>
+          <td>-8.414900</td>
+          <td>7.0</td>
+        </tr>
+      </tbody>
+    </pka_data>
+    <TitrationState anion_count="0" cation_count="0" g_k="3.0" index="0" proton_count="2" target_weight="None">
+      <charge charge_index="0" py:pytype="str">-0.086300000000000</charge>
+      <charge charge_index="1" py:pytype="str">-0.078100000000000</charge>
+      <charge charge_index="2" py:pytype="str">-0.060000000000000</charge>
+      <charge charge_index="3" py:pytype="str">-0.103200000000000</charge>
+      <charge charge_index="4" py:pytype="str">-0.071200000000000</charge>
+      <charge charge_index="5" py:pytype="str">-0.233600000000000</charge>
+      <charge charge_index="6" py:pytype="str">0.526400000000000</charge>
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+      <charge charge_index="8" py:pytype="str">-0.459400000000000</charge>
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+      <charge charge_index="10" py:pytype="str">0.215500000000000</charge>
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+      <charge charge_index="18" py:pytype="str">-0.758200000000000</charge>
+      <charge charge_index="19" py:pytype="str">-0.887400000000000</charge>
+      <charge charge_index="20" py:pytype="str">1.525800000000000</charge>
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+	<Integrator constraintTolerance="1e-07" kineticEnergyExpression="m*v*v/2" randomSeed="0" stepSize=".002" type="CustomIntegrator" version="2">
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+		<Constraint d=".09572" p1="1243" p2="1241"/>
+		<Constraint d=".09572" p1="1245" p2="1244"/>
+		<Constraint d=".09572" p1="1246" p2="1244"/>
+		<Constraint d=".09572" p1="1248" p2="1247"/>
+		<Constraint d=".09572" p1="1249" p2="1247"/>
+		<Constraint d=".09572" p1="1251" p2="1250"/>
+		<Constraint d=".09572" p1="1252" p2="1250"/>
+		<Constraint d=".09572" p1="1254" p2="1253"/>
+		<Constraint d=".09572" p1="1255" p2="1253"/>
+		<Constraint d=".09572" p1="1257" p2="1256"/>
+		<Constraint d=".09572" p1="1258" p2="1256"/>
+		<Constraint d=".09572" p1="1260" p2="1259"/>
+		<Constraint d=".09572" p1="1261" p2="1259"/>
+		<Constraint d=".09572" p1="1263" p2="1262"/>
+		<Constraint d=".09572" p1="1264" p2="1262"/>
+		<Constraint d=".09572" p1="1266" p2="1265"/>
+		<Constraint d=".09572" p1="1267" p2="1265"/>
+		<Constraint d=".09572" p1="1269" p2="1268"/>
+		<Constraint d=".09572" p1="1270" p2="1268"/>
+		<Constraint d=".09572" p1="1272" p2="1271"/>
+		<Constraint d=".09572" p1="1273" p2="1271"/>
+		<Constraint d=".09572" p1="1275" p2="1274"/>
+		<Constraint d=".09572" p1="1276" p2="1274"/>
+		<Constraint d=".09572" p1="1278" p2="1277"/>
+		<Constraint d=".09572" p1="1279" p2="1277"/>
+		<Constraint d=".09572" p1="1281" p2="1280"/>
+		<Constraint d=".09572" p1="1282" p2="1280"/>
+		<Constraint d=".09572" p1="1284" p2="1283"/>
+		<Constraint d=".09572" p1="1285" p2="1283"/>
+		<Constraint d=".09572" p1="1287" p2="1286"/>
+		<Constraint d=".09572" p1="1288" p2="1286"/>
+		<Constraint d=".09572" p1="1290" p2="1289"/>
+		<Constraint d=".09572" p1="1291" p2="1289"/>
+		<Constraint d=".09572" p1="1293" p2="1292"/>
+		<Constraint d=".09572" p1="1294" p2="1292"/>
+		<Constraint d=".09572" p1="1296" p2="1295"/>
+		<Constraint d=".09572" p1="1297" p2="1295"/>
+		<Constraint d=".09572" p1="1299" p2="1298"/>
+		<Constraint d=".09572" p1="1300" p2="1298"/>
+		<Constraint d=".09572" p1="1302" p2="1301"/>
+		<Constraint d=".09572" p1="1303" p2="1301"/>
+		<Constraint d=".09572" p1="1305" p2="1304"/>
+		<Constraint d=".09572" p1="1306" p2="1304"/>
+		<Constraint d=".09572" p1="1308" p2="1307"/>
+		<Constraint d=".09572" p1="1309" p2="1307"/>
+		<Constraint d=".09572" p1="1311" p2="1310"/>
+		<Constraint d=".09572" p1="1312" p2="1310"/>
+		<Constraint d=".09572" p1="1314" p2="1313"/>
+		<Constraint d=".09572" p1="1315" p2="1313"/>
+		<Constraint d=".09572" p1="1317" p2="1316"/>
+		<Constraint d=".09572" p1="1318" p2="1316"/>
+		<Constraint d=".09572" p1="1320" p2="1319"/>
+		<Constraint d=".09572" p1="1321" p2="1319"/>
+		<Constraint d=".09572" p1="1323" p2="1322"/>
+		<Constraint d=".09572" p1="1324" p2="1322"/>
+		<Constraint d=".09572" p1="1326" p2="1325"/>
+		<Constraint d=".09572" p1="1327" p2="1325"/>
+		<Constraint d=".09572" p1="1329" p2="1328"/>
+		<Constraint d=".09572" p1="1330" p2="1328"/>
+		<Constraint d=".09572" p1="1332" p2="1331"/>
+		<Constraint d=".09572" p1="1333" p2="1331"/>
+		<Constraint d=".09572" p1="1335" p2="1334"/>
+		<Constraint d=".09572" p1="1336" p2="1334"/>
+		<Constraint d=".09572" p1="1338" p2="1337"/>
+		<Constraint d=".09572" p1="1339" p2="1337"/>
+		<Constraint d=".09572" p1="1341" p2="1340"/>
+		<Constraint d=".09572" p1="1342" p2="1340"/>
+		<Constraint d=".09572" p1="1344" p2="1343"/>
+		<Constraint d=".09572" p1="1345" p2="1343"/>
+		<Constraint d=".09572" p1="1347" p2="1346"/>
+		<Constraint d=".09572" p1="1348" p2="1346"/>
+		<Constraint d=".09572" p1="1350" p2="1349"/>
+		<Constraint d=".09572" p1="1351" p2="1349"/>
+		<Constraint d=".09572" p1="1353" p2="1352"/>
+		<Constraint d=".09572" p1="1354" p2="1352"/>
+		<Constraint d=".09572" p1="1356" p2="1355"/>
+		<Constraint d=".09572" p1="1357" p2="1355"/>
+		<Constraint d=".09572" p1="1359" p2="1358"/>
+		<Constraint d=".09572" p1="1360" p2="1358"/>
+		<Constraint d=".09572" p1="1362" p2="1361"/>
+		<Constraint d=".09572" p1="1363" p2="1361"/>
+		<Constraint d=".09572" p1="1365" p2="1364"/>
+		<Constraint d=".09572" p1="1366" p2="1364"/>
+		<Constraint d=".09572" p1="1368" p2="1367"/>
+		<Constraint d=".09572" p1="1369" p2="1367"/>
+		<Constraint d=".09572" p1="1371" p2="1370"/>
+		<Constraint d=".09572" p1="1372" p2="1370"/>
+		<Constraint d=".09572" p1="1374" p2="1373"/>
+		<Constraint d=".09572" p1="1375" p2="1373"/>
+		<Constraint d=".09572" p1="1377" p2="1376"/>
+		<Constraint d=".09572" p1="1378" p2="1376"/>
+		<Constraint d=".09572" p1="1380" p2="1379"/>
+		<Constraint d=".09572" p1="1381" p2="1379"/>
+		<Constraint d=".09572" p1="1383" p2="1382"/>
+		<Constraint d=".09572" p1="1384" p2="1382"/>
+		<Constraint d=".09572" p1="1386" p2="1385"/>
+		<Constraint d=".09572" p1="1387" p2="1385"/>
+		<Constraint d=".09572" p1="1389" p2="1388"/>
+		<Constraint d=".09572" p1="1390" p2="1388"/>
+		<Constraint d=".09572" p1="1392" p2="1391"/>
+		<Constraint d=".09572" p1="1393" p2="1391"/>
+		<Constraint d=".09572" p1="1395" p2="1394"/>
+		<Constraint d=".09572" p1="1396" p2="1394"/>
+		<Constraint d=".09572" p1="1398" p2="1397"/>
+		<Constraint d=".09572" p1="1399" p2="1397"/>
+		<Constraint d=".09572" p1="1401" p2="1400"/>
+		<Constraint d=".09572" p1="1402" p2="1400"/>
+		<Constraint d=".09572" p1="1404" p2="1403"/>
+		<Constraint d=".09572" p1="1405" p2="1403"/>
+		<Constraint d=".09572" p1="1407" p2="1406"/>
+		<Constraint d=".09572" p1="1408" p2="1406"/>
+		<Constraint d=".09572" p1="1410" p2="1409"/>
+		<Constraint d=".09572" p1="1411" p2="1409"/>
+		<Constraint d=".09572" p1="1413" p2="1412"/>
+		<Constraint d=".09572" p1="1414" p2="1412"/>
+		<Constraint d=".09572" p1="1416" p2="1415"/>
+		<Constraint d=".09572" p1="1417" p2="1415"/>
+		<Constraint d=".09572" p1="1419" p2="1418"/>
+		<Constraint d=".09572" p1="1420" p2="1418"/>
+		<Constraint d=".09572" p1="1422" p2="1421"/>
+		<Constraint d=".09572" p1="1423" p2="1421"/>
+		<Constraint d=".09572" p1="1425" p2="1424"/>
+		<Constraint d=".09572" p1="1426" p2="1424"/>
+		<Constraint d=".09572" p1="1428" p2="1427"/>
+		<Constraint d=".09572" p1="1429" p2="1427"/>
+		<Constraint d=".09572" p1="1431" p2="1430"/>
+		<Constraint d=".09572" p1="1432" p2="1430"/>
+		<Constraint d=".09572" p1="1434" p2="1433"/>
+		<Constraint d=".09572" p1="1435" p2="1433"/>
+		<Constraint d=".09572" p1="1437" p2="1436"/>
+		<Constraint d=".09572" p1="1438" p2="1436"/>
+		<Constraint d=".09572" p1="1440" p2="1439"/>
+		<Constraint d=".09572" p1="1441" p2="1439"/>
+		<Constraint d=".09572" p1="1443" p2="1442"/>
+		<Constraint d=".09572" p1="1444" p2="1442"/>
+		<Constraint d=".09572" p1="1446" p2="1445"/>
+		<Constraint d=".09572" p1="1447" p2="1445"/>
+		<Constraint d=".09572" p1="1449" p2="1448"/>
+		<Constraint d=".09572" p1="1450" p2="1448"/>
+		<Constraint d=".09572" p1="1452" p2="1451"/>
+		<Constraint d=".09572" p1="1453" p2="1451"/>
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+		<Constraint d=".09572" p1="1456" p2="1454"/>
+		<Constraint d=".09572" p1="1458" p2="1457"/>
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+		<Constraint d=".09572" p1="1462" p2="1460"/>
+		<Constraint d=".09572" p1="1464" p2="1463"/>
+		<Constraint d=".09572" p1="1465" p2="1463"/>
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+		<Constraint d=".09572" p1="1468" p2="1466"/>
+		<Constraint d=".09572" p1="1470" p2="1469"/>
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+		<Constraint d=".09572" p1="1473" p2="1472"/>
+		<Constraint d=".09572" p1="1474" p2="1472"/>
+		<Constraint d=".09572" p1="1476" p2="1475"/>
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+		<Constraint d=".09572" p1="1479" p2="1478"/>
+		<Constraint d=".09572" p1="1480" p2="1478"/>
+		<Constraint d=".09572" p1="1482" p2="1481"/>
+		<Constraint d=".09572" p1="1483" p2="1481"/>
+		<Constraint d=".09572" p1="1485" p2="1484"/>
+		<Constraint d=".09572" p1="1486" p2="1484"/>
+		<Constraint d=".09572" p1="1488" p2="1487"/>
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+		<Constraint d=".09572" p1="1491" p2="1490"/>
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+		<Constraint d=".09572" p1="1494" p2="1493"/>
+		<Constraint d=".09572" p1="1495" p2="1493"/>
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+		<Constraint d=".09572" p1="1501" p2="1499"/>
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+		<Constraint d=".09572" p1="1504" p2="1502"/>
+		<Constraint d=".09572" p1="1506" p2="1505"/>
+		<Constraint d=".09572" p1="1507" p2="1505"/>
+		<Constraint d=".09572" p1="1509" p2="1508"/>
+		<Constraint d=".09572" p1="1510" p2="1508"/>
+		<Constraint d=".09572" p1="1512" p2="1511"/>
+		<Constraint d=".09572" p1="1513" p2="1511"/>
+		<Constraint d=".09572" p1="1515" p2="1514"/>
+		<Constraint d=".09572" p1="1516" p2="1514"/>
+		<Constraint d=".09572" p1="1518" p2="1517"/>
+		<Constraint d=".09572" p1="1519" p2="1517"/>
+		<Constraint d=".09572" p1="1521" p2="1520"/>
+		<Constraint d=".09572" p1="1522" p2="1520"/>
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+		<Constraint d=".09572" p1="1525" p2="1523"/>
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+		<Constraint d=".09572" p1="1530" p2="1529"/>
+		<Constraint d=".09572" p1="1531" p2="1529"/>
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+		<Constraint d=".09572" p1="1752" p2="1751"/>
+		<Constraint d=".09572" p1="1753" p2="1751"/>
+		<Constraint d=".09572" p1="1755" p2="1754"/>
+		<Constraint d=".09572" p1="1756" p2="1754"/>
+		<Constraint d=".09572" p1="1758" p2="1757"/>
+		<Constraint d=".09572" p1="1759" p2="1757"/>
+		<Constraint d=".09572" p1="1761" p2="1760"/>
+		<Constraint d=".09572" p1="1762" p2="1760"/>
+		<Constraint d=".09572" p1="1764" p2="1763"/>
+		<Constraint d=".09572" p1="1765" p2="1763"/>
+		<Constraint d=".09572" p1="1767" p2="1766"/>
+		<Constraint d=".09572" p1="1768" p2="1766"/>
+		<Constraint d=".09572" p1="1770" p2="1769"/>
+		<Constraint d=".09572" p1="1771" p2="1769"/>
+		<Constraint d=".09572" p1="1773" p2="1772"/>
+		<Constraint d=".09572" p1="1774" p2="1772"/>
+		<Constraint d=".09572" p1="1776" p2="1775"/>
+		<Constraint d=".09572" p1="1777" p2="1775"/>
+		<Constraint d=".09572" p1="1779" p2="1778"/>
+		<Constraint d=".09572" p1="1780" p2="1778"/>
+		<Constraint d=".09572" p1="1782" p2="1781"/>
+		<Constraint d=".09572" p1="1783" p2="1781"/>
+		<Constraint d=".09572" p1="1785" p2="1784"/>
+		<Constraint d=".09572" p1="1786" p2="1784"/>
+		<Constraint d=".09572" p1="1788" p2="1787"/>
+		<Constraint d=".09572" p1="1789" p2="1787"/>
+		<Constraint d=".09572" p1="1791" p2="1790"/>
+		<Constraint d=".09572" p1="1792" p2="1790"/>
+		<Constraint d=".09572" p1="1794" p2="1793"/>
+		<Constraint d=".09572" p1="1795" p2="1793"/>
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+		<Constraint d=".09572" p1="1800" p2="1799"/>
+		<Constraint d=".09572" p1="1801" p2="1799"/>
+		<Constraint d=".09572" p1="1803" p2="1802"/>
+		<Constraint d=".09572" p1="1804" p2="1802"/>
+		<Constraint d=".09572" p1="1806" p2="1805"/>
+		<Constraint d=".09572" p1="1807" p2="1805"/>
+		<Constraint d=".09572" p1="1809" p2="1808"/>
+		<Constraint d=".09572" p1="1810" p2="1808"/>
+		<Constraint d=".09572" p1="1812" p2="1811"/>
+		<Constraint d=".09572" p1="1813" p2="1811"/>
+		<Constraint d=".09572" p1="1815" p2="1814"/>
+		<Constraint d=".09572" p1="1816" p2="1814"/>
+		<Constraint d=".09572" p1="1818" p2="1817"/>
+		<Constraint d=".09572" p1="1819" p2="1817"/>
+		<Constraint d=".09572" p1="1821" p2="1820"/>
+		<Constraint d=".09572" p1="1822" p2="1820"/>
+		<Constraint d=".09572" p1="1824" p2="1823"/>
+		<Constraint d=".09572" p1="1825" p2="1823"/>
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+		<Constraint d=".09572" p1="1828" p2="1826"/>
+		<Constraint d=".09572" p1="1830" p2="1829"/>
+		<Constraint d=".09572" p1="1831" p2="1829"/>
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+		<Constraint d=".09572" p1="1834" p2="1832"/>
+		<Constraint d=".09572" p1="1836" p2="1835"/>
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+		<Constraint d=".09572" p1="1839" p2="1838"/>
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+		<Constraint d=".09572" p1="1843" p2="1841"/>
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+		<Constraint d=".09572" p1="1882" p2="1880"/>
+		<Constraint d=".09572" p1="1884" p2="1883"/>
+		<Constraint d=".09572" p1="1885" p2="1883"/>
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+		<Constraint d=".09572" p1="1888" p2="1886"/>
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+		<Constraint d=".09572" p1="1891" p2="1889"/>
+		<Constraint d=".09572" p1="1893" p2="1892"/>
+		<Constraint d=".09572" p1="1894" p2="1892"/>
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+		<Constraint d=".09572" p1="1900" p2="1898"/>
+		<Constraint d=".09572" p1="1902" p2="1901"/>
+		<Constraint d=".09572" p1="1903" p2="1901"/>
+		<Constraint d=".09572" p1="1905" p2="1904"/>
+		<Constraint d=".09572" p1="1906" p2="1904"/>
+		<Constraint d=".09572" p1="1908" p2="1907"/>
+		<Constraint d=".09572" p1="1909" p2="1907"/>
+		<Constraint d=".09572" p1="1911" p2="1910"/>
+		<Constraint d=".09572" p1="1912" p2="1910"/>
+		<Constraint d=".09572" p1="1914" p2="1913"/>
+		<Constraint d=".09572" p1="1915" p2="1913"/>
+		<Constraint d=".09572" p1="1917" p2="1916"/>
+		<Constraint d=".09572" p1="1918" p2="1916"/>
+		<Constraint d=".09572" p1="1920" p2="1919"/>
+		<Constraint d=".09572" p1="1921" p2="1919"/>
+		<Constraint d=".09572" p1="1923" p2="1922"/>
+		<Constraint d=".09572" p1="1924" p2="1922"/>
+		<Constraint d=".09572" p1="1926" p2="1925"/>
+		<Constraint d=".09572" p1="1927" p2="1925"/>
+		<Constraint d=".09572" p1="1929" p2="1928"/>
+		<Constraint d=".09572" p1="1930" p2="1928"/>
+		<Constraint d=".09572" p1="1932" p2="1931"/>
+		<Constraint d=".09572" p1="1933" p2="1931"/>
+		<Constraint d=".09572" p1="1935" p2="1934"/>
+		<Constraint d=".09572" p1="1936" p2="1934"/>
+		<Constraint d=".09572" p1="1938" p2="1937"/>
+		<Constraint d=".09572" p1="1939" p2="1937"/>
+		<Constraint d=".09572" p1="1941" p2="1940"/>
+		<Constraint d=".09572" p1="1942" p2="1940"/>
+		<Constraint d=".09572" p1="1944" p2="1943"/>
+		<Constraint d=".09572" p1="1945" p2="1943"/>
+		<Constraint d=".09572" p1="1947" p2="1946"/>
+		<Constraint d=".09572" p1="1948" p2="1946"/>
+		<Constraint d=".09572" p1="1950" p2="1949"/>
+		<Constraint d=".09572" p1="1951" p2="1949"/>
+		<Constraint d=".09572" p1="1953" p2="1952"/>
+		<Constraint d=".09572" p1="1954" p2="1952"/>
+		<Constraint d=".09572" p1="1956" p2="1955"/>
+		<Constraint d=".09572" p1="1957" p2="1955"/>
+		<Constraint d=".09572" p1="1959" p2="1958"/>
+		<Constraint d=".09572" p1="1960" p2="1958"/>
+		<Constraint d=".09572" p1="1962" p2="1961"/>
+		<Constraint d=".09572" p1="1963" p2="1961"/>
+		<Constraint d=".09572" p1="1965" p2="1964"/>
+		<Constraint d=".09572" p1="1966" p2="1964"/>
+		<Constraint d=".09572" p1="1968" p2="1967"/>
+		<Constraint d=".09572" p1="1969" p2="1967"/>
+		<Constraint d=".09572" p1="1971" p2="1970"/>
+		<Constraint d=".09572" p1="1972" p2="1970"/>
+		<Constraint d=".09572" p1="1974" p2="1973"/>
+		<Constraint d=".09572" p1="1975" p2="1973"/>
+		<Constraint d=".09572" p1="1977" p2="1976"/>
+		<Constraint d=".09572" p1="1978" p2="1976"/>
+		<Constraint d=".09572" p1="1980" p2="1979"/>
+		<Constraint d=".09572" p1="1981" p2="1979"/>
+		<Constraint d=".09572" p1="1983" p2="1982"/>
+		<Constraint d=".09572" p1="1984" p2="1982"/>
+		<Constraint d=".09572" p1="1986" p2="1985"/>
+		<Constraint d=".09572" p1="1987" p2="1985"/>
+		<Constraint d=".09572" p1="1989" p2="1988"/>
+		<Constraint d=".09572" p1="1990" p2="1988"/>
+		<Constraint d=".09572" p1="1992" p2="1991"/>
+		<Constraint d=".09572" p1="1993" p2="1991"/>
+		<Constraint d=".09572" p1="1995" p2="1994"/>
+		<Constraint d=".09572" p1="1996" p2="1994"/>
+		<Constraint d=".09572" p1="1998" p2="1997"/>
+		<Constraint d=".09572" p1="1999" p2="1997"/>
+		<Constraint d=".09572" p1="2001" p2="2000"/>
+		<Constraint d=".09572" p1="2002" p2="2000"/>
+		<Constraint d=".09572" p1="2004" p2="2003"/>
+		<Constraint d=".09572" p1="2005" p2="2003"/>
+		<Constraint d=".09572" p1="2007" p2="2006"/>
+		<Constraint d=".09572" p1="2008" p2="2006"/>
+		<Constraint d=".09572" p1="2010" p2="2009"/>
+		<Constraint d=".09572" p1="2011" p2="2009"/>
+		<Constraint d=".09572" p1="2013" p2="2012"/>
+		<Constraint d=".09572" p1="2014" p2="2012"/>
+		<Constraint d=".09572" p1="2016" p2="2015"/>
+		<Constraint d=".09572" p1="2017" p2="2015"/>
+		<Constraint d=".09572" p1="2019" p2="2018"/>
+		<Constraint d=".09572" p1="2020" p2="2018"/>
+		<Constraint d=".09572" p1="2022" p2="2021"/>
+		<Constraint d=".09572" p1="2023" p2="2021"/>
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+		<Constraint d=".15139006545247014" p1="1485" p2="1486"/>
+		<Constraint d=".15139006545247014" p1="1488" p2="1489"/>
+		<Constraint d=".15139006545247014" p1="1491" p2="1492"/>
+		<Constraint d=".15139006545247014" p1="1494" p2="1495"/>
+		<Constraint d=".15139006545247014" p1="1497" p2="1498"/>
+		<Constraint d=".15139006545247014" p1="1500" p2="1501"/>
+		<Constraint d=".15139006545247014" p1="1503" p2="1504"/>
+		<Constraint d=".15139006545247014" p1="1506" p2="1507"/>
+		<Constraint d=".15139006545247014" p1="1509" p2="1510"/>
+		<Constraint d=".15139006545247014" p1="1512" p2="1513"/>
+		<Constraint d=".15139006545247014" p1="1515" p2="1516"/>
+		<Constraint d=".15139006545247014" p1="1518" p2="1519"/>
+		<Constraint d=".15139006545247014" p1="1521" p2="1522"/>
+		<Constraint d=".15139006545247014" p1="1524" p2="1525"/>
+		<Constraint d=".15139006545247014" p1="1527" p2="1528"/>
+		<Constraint d=".15139006545247014" p1="1530" p2="1531"/>
+		<Constraint d=".15139006545247014" p1="1533" p2="1534"/>
+		<Constraint d=".15139006545247014" p1="1536" p2="1537"/>
+		<Constraint d=".15139006545247014" p1="1539" p2="1540"/>
+		<Constraint d=".15139006545247014" p1="1542" p2="1543"/>
+		<Constraint d=".15139006545247014" p1="1545" p2="1546"/>
+		<Constraint d=".15139006545247014" p1="1548" p2="1549"/>
+		<Constraint d=".15139006545247014" p1="1551" p2="1552"/>
+		<Constraint d=".15139006545247014" p1="1554" p2="1555"/>
+		<Constraint d=".15139006545247014" p1="1557" p2="1558"/>
+		<Constraint d=".15139006545247014" p1="1560" p2="1561"/>
+		<Constraint d=".15139006545247014" p1="1563" p2="1564"/>
+		<Constraint d=".15139006545247014" p1="1566" p2="1567"/>
+		<Constraint d=".15139006545247014" p1="1569" p2="1570"/>
+		<Constraint d=".15139006545247014" p1="1572" p2="1573"/>
+		<Constraint d=".15139006545247014" p1="1575" p2="1576"/>
+		<Constraint d=".15139006545247014" p1="1578" p2="1579"/>
+		<Constraint d=".15139006545247014" p1="1581" p2="1582"/>
+		<Constraint d=".15139006545247014" p1="1584" p2="1585"/>
+		<Constraint d=".15139006545247014" p1="1587" p2="1588"/>
+		<Constraint d=".15139006545247014" p1="1590" p2="1591"/>
+		<Constraint d=".15139006545247014" p1="1593" p2="1594"/>
+		<Constraint d=".15139006545247014" p1="1596" p2="1597"/>
+		<Constraint d=".15139006545247014" p1="1599" p2="1600"/>
+		<Constraint d=".15139006545247014" p1="1602" p2="1603"/>
+		<Constraint d=".15139006545247014" p1="1605" p2="1606"/>
+		<Constraint d=".15139006545247014" p1="1608" p2="1609"/>
+		<Constraint d=".15139006545247014" p1="1611" p2="1612"/>
+		<Constraint d=".15139006545247014" p1="1614" p2="1615"/>
+		<Constraint d=".15139006545247014" p1="1617" p2="1618"/>
+		<Constraint d=".15139006545247014" p1="1620" p2="1621"/>
+		<Constraint d=".15139006545247014" p1="1623" p2="1624"/>
+		<Constraint d=".15139006545247014" p1="1626" p2="1627"/>
+		<Constraint d=".15139006545247014" p1="1629" p2="1630"/>
+		<Constraint d=".15139006545247014" p1="1632" p2="1633"/>
+		<Constraint d=".15139006545247014" p1="1635" p2="1636"/>
+		<Constraint d=".15139006545247014" p1="1638" p2="1639"/>
+		<Constraint d=".15139006545247014" p1="1641" p2="1642"/>
+		<Constraint d=".15139006545247014" p1="1644" p2="1645"/>
+		<Constraint d=".15139006545247014" p1="1647" p2="1648"/>
+		<Constraint d=".15139006545247014" p1="1650" p2="1651"/>
+		<Constraint d=".15139006545247014" p1="1653" p2="1654"/>
+		<Constraint d=".15139006545247014" p1="1656" p2="1657"/>
+		<Constraint d=".15139006545247014" p1="1659" p2="1660"/>
+		<Constraint d=".15139006545247014" p1="1662" p2="1663"/>
+		<Constraint d=".15139006545247014" p1="1665" p2="1666"/>
+		<Constraint d=".15139006545247014" p1="1668" p2="1669"/>
+		<Constraint d=".15139006545247014" p1="1671" p2="1672"/>
+		<Constraint d=".15139006545247014" p1="1674" p2="1675"/>
+		<Constraint d=".15139006545247014" p1="1677" p2="1678"/>
+		<Constraint d=".15139006545247014" p1="1680" p2="1681"/>
+		<Constraint d=".15139006545247014" p1="1683" p2="1684"/>
+		<Constraint d=".15139006545247014" p1="1686" p2="1687"/>
+		<Constraint d=".15139006545247014" p1="1689" p2="1690"/>
+		<Constraint d=".15139006545247014" p1="1692" p2="1693"/>
+		<Constraint d=".15139006545247014" p1="1695" p2="1696"/>
+		<Constraint d=".15139006545247014" p1="1698" p2="1699"/>
+		<Constraint d=".15139006545247014" p1="1701" p2="1702"/>
+		<Constraint d=".15139006545247014" p1="1704" p2="1705"/>
+		<Constraint d=".15139006545247014" p1="1707" p2="1708"/>
+		<Constraint d=".15139006545247014" p1="1710" p2="1711"/>
+		<Constraint d=".15139006545247014" p1="1713" p2="1714"/>
+		<Constraint d=".15139006545247014" p1="1716" p2="1717"/>
+		<Constraint d=".15139006545247014" p1="1719" p2="1720"/>
+		<Constraint d=".15139006545247014" p1="1722" p2="1723"/>
+		<Constraint d=".15139006545247014" p1="1725" p2="1726"/>
+		<Constraint d=".15139006545247014" p1="1728" p2="1729"/>
+		<Constraint d=".15139006545247014" p1="1731" p2="1732"/>
+		<Constraint d=".15139006545247014" p1="1734" p2="1735"/>
+		<Constraint d=".15139006545247014" p1="1737" p2="1738"/>
+		<Constraint d=".15139006545247014" p1="1740" p2="1741"/>
+		<Constraint d=".15139006545247014" p1="1743" p2="1744"/>
+		<Constraint d=".15139006545247014" p1="1746" p2="1747"/>
+		<Constraint d=".15139006545247014" p1="1749" p2="1750"/>
+		<Constraint d=".15139006545247014" p1="1752" p2="1753"/>
+		<Constraint d=".15139006545247014" p1="1755" p2="1756"/>
+		<Constraint d=".15139006545247014" p1="1758" p2="1759"/>
+		<Constraint d=".15139006545247014" p1="1761" p2="1762"/>
+		<Constraint d=".15139006545247014" p1="1764" p2="1765"/>
+		<Constraint d=".15139006545247014" p1="1767" p2="1768"/>
+		<Constraint d=".15139006545247014" p1="1770" p2="1771"/>
+		<Constraint d=".15139006545247014" p1="1773" p2="1774"/>
+		<Constraint d=".15139006545247014" p1="1776" p2="1777"/>
+		<Constraint d=".15139006545247014" p1="1779" p2="1780"/>
+		<Constraint d=".15139006545247014" p1="1782" p2="1783"/>
+		<Constraint d=".15139006545247014" p1="1785" p2="1786"/>
+		<Constraint d=".15139006545247014" p1="1788" p2="1789"/>
+		<Constraint d=".15139006545247014" p1="1791" p2="1792"/>
+		<Constraint d=".15139006545247014" p1="1794" p2="1795"/>
+		<Constraint d=".15139006545247014" p1="1797" p2="1798"/>
+		<Constraint d=".15139006545247014" p1="1800" p2="1801"/>
+		<Constraint d=".15139006545247014" p1="1803" p2="1804"/>
+		<Constraint d=".15139006545247014" p1="1806" p2="1807"/>
+		<Constraint d=".15139006545247014" p1="1809" p2="1810"/>
+		<Constraint d=".15139006545247014" p1="1812" p2="1813"/>
+		<Constraint d=".15139006545247014" p1="1815" p2="1816"/>
+		<Constraint d=".15139006545247014" p1="1818" p2="1819"/>
+		<Constraint d=".15139006545247014" p1="1821" p2="1822"/>
+		<Constraint d=".15139006545247014" p1="1824" p2="1825"/>
+		<Constraint d=".15139006545247014" p1="1827" p2="1828"/>
+		<Constraint d=".15139006545247014" p1="1830" p2="1831"/>
+		<Constraint d=".15139006545247014" p1="1833" p2="1834"/>
+		<Constraint d=".15139006545247014" p1="1836" p2="1837"/>
+		<Constraint d=".15139006545247014" p1="1839" p2="1840"/>
+		<Constraint d=".15139006545247014" p1="1842" p2="1843"/>
+		<Constraint d=".15139006545247014" p1="1845" p2="1846"/>
+		<Constraint d=".15139006545247014" p1="1848" p2="1849"/>
+		<Constraint d=".15139006545247014" p1="1851" p2="1852"/>
+		<Constraint d=".15139006545247014" p1="1854" p2="1855"/>
+		<Constraint d=".15139006545247014" p1="1857" p2="1858"/>
+		<Constraint d=".15139006545247014" p1="1860" p2="1861"/>
+		<Constraint d=".15139006545247014" p1="1863" p2="1864"/>
+		<Constraint d=".15139006545247014" p1="1866" p2="1867"/>
+		<Constraint d=".15139006545247014" p1="1869" p2="1870"/>
+		<Constraint d=".15139006545247014" p1="1872" p2="1873"/>
+		<Constraint d=".15139006545247014" p1="1875" p2="1876"/>
+		<Constraint d=".15139006545247014" p1="1878" p2="1879"/>
+		<Constraint d=".15139006545247014" p1="1881" p2="1882"/>
+		<Constraint d=".15139006545247014" p1="1884" p2="1885"/>
+		<Constraint d=".15139006545247014" p1="1887" p2="1888"/>
+		<Constraint d=".15139006545247014" p1="1890" p2="1891"/>
+		<Constraint d=".15139006545247014" p1="1893" p2="1894"/>
+		<Constraint d=".15139006545247014" p1="1896" p2="1897"/>
+		<Constraint d=".15139006545247014" p1="1899" p2="1900"/>
+		<Constraint d=".15139006545247014" p1="1902" p2="1903"/>
+		<Constraint d=".15139006545247014" p1="1905" p2="1906"/>
+		<Constraint d=".15139006545247014" p1="1908" p2="1909"/>
+		<Constraint d=".15139006545247014" p1="1911" p2="1912"/>
+		<Constraint d=".15139006545247014" p1="1914" p2="1915"/>
+		<Constraint d=".15139006545247014" p1="1917" p2="1918"/>
+		<Constraint d=".15139006545247014" p1="1920" p2="1921"/>
+		<Constraint d=".15139006545247014" p1="1923" p2="1924"/>
+		<Constraint d=".15139006545247014" p1="1926" p2="1927"/>
+		<Constraint d=".15139006545247014" p1="1929" p2="1930"/>
+		<Constraint d=".15139006545247014" p1="1932" p2="1933"/>
+		<Constraint d=".15139006545247014" p1="1935" p2="1936"/>
+		<Constraint d=".15139006545247014" p1="1938" p2="1939"/>
+		<Constraint d=".15139006545247014" p1="1941" p2="1942"/>
+		<Constraint d=".15139006545247014" p1="1944" p2="1945"/>
+		<Constraint d=".15139006545247014" p1="1947" p2="1948"/>
+		<Constraint d=".15139006545247014" p1="1950" p2="1951"/>
+		<Constraint d=".15139006545247014" p1="1953" p2="1954"/>
+		<Constraint d=".15139006545247014" p1="1956" p2="1957"/>
+		<Constraint d=".15139006545247014" p1="1959" p2="1960"/>
+		<Constraint d=".15139006545247014" p1="1962" p2="1963"/>
+		<Constraint d=".15139006545247014" p1="1965" p2="1966"/>
+		<Constraint d=".15139006545247014" p1="1968" p2="1969"/>
+		<Constraint d=".15139006545247014" p1="1971" p2="1972"/>
+		<Constraint d=".15139006545247014" p1="1974" p2="1975"/>
+		<Constraint d=".15139006545247014" p1="1977" p2="1978"/>
+		<Constraint d=".15139006545247014" p1="1980" p2="1981"/>
+		<Constraint d=".15139006545247014" p1="1983" p2="1984"/>
+		<Constraint d=".15139006545247014" p1="1986" p2="1987"/>
+		<Constraint d=".15139006545247014" p1="1989" p2="1990"/>
+		<Constraint d=".15139006545247014" p1="1992" p2="1993"/>
+		<Constraint d=".15139006545247014" p1="1995" p2="1996"/>
+		<Constraint d=".15139006545247014" p1="1998" p2="1999"/>
+		<Constraint d=".15139006545247014" p1="2001" p2="2002"/>
+		<Constraint d=".15139006545247014" p1="2004" p2="2005"/>
+		<Constraint d=".15139006545247014" p1="2007" p2="2008"/>
+		<Constraint d=".15139006545247014" p1="2010" p2="2011"/>
+		<Constraint d=".15139006545247014" p1="2013" p2="2014"/>
+		<Constraint d=".15139006545247014" p1="2016" p2="2017"/>
+		<Constraint d=".15139006545247014" p1="2019" p2="2020"/>
+		<Constraint d=".15139006545247014" p1="2022" p2="2023"/>
+		<Constraint d=".15139006545247014" p1="2025" p2="2026"/>
+		<Constraint d=".15139006545247014" p1="2028" p2="2029"/>
+		<Constraint d=".15139006545247014" p1="2031" p2="2032"/>
+		<Constraint d=".15139006545247014" p1="2034" p2="2035"/>
+		<Constraint d=".15139006545247014" p1="2037" p2="2038"/>
+		<Constraint d=".15139006545247014" p1="2040" p2="2041"/>
+		<Constraint d=".15139006545247014" p1="2043" p2="2044"/>
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+		<Constraint d=".15139006545247014" p1="2064" p2="2065"/>
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+		<Constraint d=".15139006545247014" p1="2073" p2="2074"/>
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+		<Constraint d=".15139006545247014" p1="2082" p2="2083"/>
+		<Constraint d=".15139006545247014" p1="2085" p2="2086"/>
+		<Constraint d=".15139006545247014" p1="2088" p2="2089"/>
+		<Constraint d=".15139006545247014" p1="2091" p2="2092"/>
+		<Constraint d=".15139006545247014" p1="2094" p2="2095"/>
+		<Constraint d=".15139006545247014" p1="2097" p2="2098"/>
+		<Constraint d=".15139006545247014" p1="2100" p2="2101"/>
+		<Constraint d=".15139006545247014" p1="2103" p2="2104"/>
+		<Constraint d=".15139006545247014" p1="2106" p2="2107"/>
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+		<Constraint d=".15139006545247014" p1="2118" p2="2119"/>
+		<Constraint d=".15139006545247014" p1="2121" p2="2122"/>
+		<Constraint d=".15139006545247014" p1="2124" p2="2125"/>
+		<Constraint d=".15139006545247014" p1="2127" p2="2128"/>
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+		<Constraint d=".15139006545247014" p1="2163" p2="2164"/>
+		<Constraint d=".15139006545247014" p1="2166" p2="2167"/>
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+		<Constraint d=".15139006545247014" p1="2175" p2="2176"/>
+		<Constraint d=".15139006545247014" p1="2178" p2="2179"/>
+		<Constraint d=".15139006545247014" p1="2181" p2="2182"/>
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+		<Constraint d=".15139006545247014" p1="2208" p2="2209"/>
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+		<Constraint d=".15139006545247014" p1="2217" p2="2218"/>
+		<Constraint d=".15139006545247014" p1="2220" p2="2221"/>
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+		<Constraint d=".15139006545247014" p1="2226" p2="2227"/>
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+		<Constraint d=".15139006545247014" p1="2235" p2="2236"/>
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+		<Constraint d=".15139006545247014" p1="2265" p2="2266"/>
+		<Constraint d=".15139006545247014" p1="2268" p2="2269"/>
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+		<Constraint d=".15139006545247014" p1="2274" p2="2275"/>
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+		<Constraint d=".15139006545247014" p1="2283" p2="2284"/>
+		<Constraint d=".15139006545247014" p1="2286" p2="2287"/>
+		<Constraint d=".15139006545247014" p1="2289" p2="2290"/>
+		<Constraint d=".15139006545247014" p1="2292" p2="2293"/>
+		<Constraint d=".15139006545247014" p1="2295" p2="2296"/>
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+		<Constraint d=".15139006545247014" p1="2301" p2="2302"/>
+		<Constraint d=".15139006545247014" p1="2304" p2="2305"/>
+		<Constraint d=".15139006545247014" p1="2307" p2="2308"/>
+		<Constraint d=".15139006545247014" p1="2310" p2="2311"/>
+		<Constraint d=".15139006545247014" p1="2313" p2="2314"/>
+		<Constraint d=".15139006545247014" p1="2316" p2="2317"/>
+		<Constraint d=".15139006545247014" p1="2319" p2="2320"/>
+		<Constraint d=".15139006545247014" p1="2322" p2="2323"/>
+		<Constraint d=".15139006545247014" p1="2325" p2="2326"/>
+		<Constraint d=".15139006545247014" p1="2328" p2="2329"/>
+		<Constraint d=".15139006545247014" p1="2331" p2="2332"/>
+		<Constraint d=".15139006545247014" p1="2334" p2="2335"/>
+		<Constraint d=".15139006545247014" p1="2337" p2="2338"/>
+		<Constraint d=".15139006545247014" p1="2340" p2="2341"/>
+		<Constraint d=".15139006545247014" p1="2343" p2="2344"/>
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+		<Constraint d=".15139006545247014" p1="2349" p2="2350"/>
+		<Constraint d=".15139006545247014" p1="2352" p2="2353"/>
+		<Constraint d=".15139006545247014" p1="2355" p2="2356"/>
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+				<Exception eps="0" p1="1100" p2="1101" q="0" sig="1"/>
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+				<Exception eps="0" p1="1103" p2="1104" q="0" sig="1"/>
+				<Exception eps="0" p1="1103" p2="1105" q="0" sig="1"/>
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+				<Exception eps="0" p1="1160" p2="1161" q="0" sig="1"/>
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+				<Exception eps="0" p1="1166" p2="1167" q="0" sig="1"/>
+				<Exception eps="0" p1="1166" p2="1168" q="0" sig="1"/>
+				<Exception eps="0" p1="1167" p2="1168" q="0" sig="1"/>
+				<Exception eps="0" p1="1169" p2="1170" q="0" sig="1"/>
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+				<Exception eps="0" p1="1172" p2="1173" q="0" sig="1"/>
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+				<Exception eps="0" p1="1175" p2="1176" q="0" sig="1"/>
+				<Exception eps="0" p1="1175" p2="1177" q="0" sig="1"/>
+				<Exception eps="0" p1="1176" p2="1177" q="0" sig="1"/>
+				<Exception eps="0" p1="1178" p2="1179" q="0" sig="1"/>
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+				<Exception eps="0" p1="1182" p2="1183" q="0" sig="1"/>
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+				<Exception eps="0" p1="1185" p2="1186" q="0" sig="1"/>
+				<Exception eps="0" p1="1187" p2="1188" q="0" sig="1"/>
+				<Exception eps="0" p1="1187" p2="1189" q="0" sig="1"/>
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+				<Exception eps="0" p1="1190" p2="1191" q="0" sig="1"/>
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+				<Exception eps="0" p1="1196" p2="1197" q="0" sig="1"/>
+				<Exception eps="0" p1="1196" p2="1198" q="0" sig="1"/>
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+				<Exception eps="0" p1="1199" p2="1200" q="0" sig="1"/>
+				<Exception eps="0" p1="1199" p2="1201" q="0" sig="1"/>
+				<Exception eps="0" p1="1200" p2="1201" q="0" sig="1"/>
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+				<Exception eps="0" p1="1209" p2="1210" q="0" sig="1"/>
+				<Exception eps="0" p1="1211" p2="1212" q="0" sig="1"/>
+				<Exception eps="0" p1="1211" p2="1213" q="0" sig="1"/>
+				<Exception eps="0" p1="1212" p2="1213" q="0" sig="1"/>
+				<Exception eps="0" p1="1214" p2="1215" q="0" sig="1"/>
+				<Exception eps="0" p1="1214" p2="1216" q="0" sig="1"/>
+				<Exception eps="0" p1="1215" p2="1216" q="0" sig="1"/>
+				<Exception eps="0" p1="1217" p2="1218" q="0" sig="1"/>
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+				<Exception eps="0" p1="1220" p2="1221" q="0" sig="1"/>
+				<Exception eps="0" p1="1220" p2="1222" q="0" sig="1"/>
+				<Exception eps="0" p1="1221" p2="1222" q="0" sig="1"/>
+				<Exception eps="0" p1="1223" p2="1224" q="0" sig="1"/>
+				<Exception eps="0" p1="1223" p2="1225" q="0" sig="1"/>
+				<Exception eps="0" p1="1224" p2="1225" q="0" sig="1"/>
+				<Exception eps="0" p1="1226" p2="1227" q="0" sig="1"/>
+				<Exception eps="0" p1="1226" p2="1228" q="0" sig="1"/>
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+				<Exception eps="0" p1="1229" p2="1230" q="0" sig="1"/>
+				<Exception eps="0" p1="1229" p2="1231" q="0" sig="1"/>
+				<Exception eps="0" p1="1230" p2="1231" q="0" sig="1"/>
+				<Exception eps="0" p1="1232" p2="1233" q="0" sig="1"/>
+				<Exception eps="0" p1="1232" p2="1234" q="0" sig="1"/>
+				<Exception eps="0" p1="1233" p2="1234" q="0" sig="1"/>
+				<Exception eps="0" p1="1235" p2="1236" q="0" sig="1"/>
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+				<Exception eps="0" p1="1236" p2="1237" q="0" sig="1"/>
+				<Exception eps="0" p1="1238" p2="1239" q="0" sig="1"/>
+				<Exception eps="0" p1="1238" p2="1240" q="0" sig="1"/>
+				<Exception eps="0" p1="1239" p2="1240" q="0" sig="1"/>
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+				<Exception eps="0" p1="1248" p2="1249" q="0" sig="1"/>
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+				<Exception eps="0" p1="1256" p2="1257" q="0" sig="1"/>
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+				<Exception eps="0" p1="1257" p2="1258" q="0" sig="1"/>
+				<Exception eps="0" p1="1259" p2="1260" q="0" sig="1"/>
+				<Exception eps="0" p1="1259" p2="1261" q="0" sig="1"/>
+				<Exception eps="0" p1="1260" p2="1261" q="0" sig="1"/>
+				<Exception eps="0" p1="1262" p2="1263" q="0" sig="1"/>
+				<Exception eps="0" p1="1262" p2="1264" q="0" sig="1"/>
+				<Exception eps="0" p1="1263" p2="1264" q="0" sig="1"/>
+				<Exception eps="0" p1="1265" p2="1266" q="0" sig="1"/>
+				<Exception eps="0" p1="1265" p2="1267" q="0" sig="1"/>
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+				<Exception eps="0" p1="1859" p2="1861" q="0" sig="1"/>
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+				<Exception eps="0" p1="1862" p2="1863" q="0" sig="1"/>
+				<Exception eps="0" p1="1862" p2="1864" q="0" sig="1"/>
+				<Exception eps="0" p1="1863" p2="1864" q="0" sig="1"/>
+				<Exception eps="0" p1="1865" p2="1866" q="0" sig="1"/>
+				<Exception eps="0" p1="1865" p2="1867" q="0" sig="1"/>
+				<Exception eps="0" p1="1866" p2="1867" q="0" sig="1"/>
+				<Exception eps="0" p1="1868" p2="1869" q="0" sig="1"/>
+				<Exception eps="0" p1="1868" p2="1870" q="0" sig="1"/>
+				<Exception eps="0" p1="1869" p2="1870" q="0" sig="1"/>
+				<Exception eps="0" p1="1871" p2="1872" q="0" sig="1"/>
+				<Exception eps="0" p1="1871" p2="1873" q="0" sig="1"/>
+				<Exception eps="0" p1="1872" p2="1873" q="0" sig="1"/>
+				<Exception eps="0" p1="1874" p2="1875" q="0" sig="1"/>
+				<Exception eps="0" p1="1874" p2="1876" q="0" sig="1"/>
+				<Exception eps="0" p1="1875" p2="1876" q="0" sig="1"/>
+				<Exception eps="0" p1="1877" p2="1878" q="0" sig="1"/>
+				<Exception eps="0" p1="1877" p2="1879" q="0" sig="1"/>
+				<Exception eps="0" p1="1878" p2="1879" q="0" sig="1"/>
+				<Exception eps="0" p1="1880" p2="1881" q="0" sig="1"/>
+				<Exception eps="0" p1="1880" p2="1882" q="0" sig="1"/>
+				<Exception eps="0" p1="1881" p2="1882" q="0" sig="1"/>
+				<Exception eps="0" p1="1883" p2="1884" q="0" sig="1"/>
+				<Exception eps="0" p1="1883" p2="1885" q="0" sig="1"/>
+				<Exception eps="0" p1="1884" p2="1885" q="0" sig="1"/>
+				<Exception eps="0" p1="1886" p2="1887" q="0" sig="1"/>
+				<Exception eps="0" p1="1886" p2="1888" q="0" sig="1"/>
+				<Exception eps="0" p1="1887" p2="1888" q="0" sig="1"/>
+				<Exception eps="0" p1="1889" p2="1890" q="0" sig="1"/>
+				<Exception eps="0" p1="1889" p2="1891" q="0" sig="1"/>
+				<Exception eps="0" p1="1890" p2="1891" q="0" sig="1"/>
+				<Exception eps="0" p1="1892" p2="1893" q="0" sig="1"/>
+				<Exception eps="0" p1="1892" p2="1894" q="0" sig="1"/>
+				<Exception eps="0" p1="1893" p2="1894" q="0" sig="1"/>
+				<Exception eps="0" p1="1895" p2="1896" q="0" sig="1"/>
+				<Exception eps="0" p1="1895" p2="1897" q="0" sig="1"/>
+				<Exception eps="0" p1="1896" p2="1897" q="0" sig="1"/>
+				<Exception eps="0" p1="1898" p2="1899" q="0" sig="1"/>
+				<Exception eps="0" p1="1898" p2="1900" q="0" sig="1"/>
+				<Exception eps="0" p1="1899" p2="1900" q="0" sig="1"/>
+				<Exception eps="0" p1="1901" p2="1902" q="0" sig="1"/>
+				<Exception eps="0" p1="1901" p2="1903" q="0" sig="1"/>
+				<Exception eps="0" p1="1902" p2="1903" q="0" sig="1"/>
+				<Exception eps="0" p1="1904" p2="1905" q="0" sig="1"/>
+				<Exception eps="0" p1="1904" p2="1906" q="0" sig="1"/>
+				<Exception eps="0" p1="1905" p2="1906" q="0" sig="1"/>
+				<Exception eps="0" p1="1907" p2="1908" q="0" sig="1"/>
+				<Exception eps="0" p1="1907" p2="1909" q="0" sig="1"/>
+				<Exception eps="0" p1="1908" p2="1909" q="0" sig="1"/>
+				<Exception eps="0" p1="1910" p2="1911" q="0" sig="1"/>
+				<Exception eps="0" p1="1910" p2="1912" q="0" sig="1"/>
+				<Exception eps="0" p1="1911" p2="1912" q="0" sig="1"/>
+				<Exception eps="0" p1="1913" p2="1914" q="0" sig="1"/>
+				<Exception eps="0" p1="1913" p2="1915" q="0" sig="1"/>
+				<Exception eps="0" p1="1914" p2="1915" q="0" sig="1"/>
+				<Exception eps="0" p1="1916" p2="1917" q="0" sig="1"/>
+				<Exception eps="0" p1="1916" p2="1918" q="0" sig="1"/>
+				<Exception eps="0" p1="1917" p2="1918" q="0" sig="1"/>
+				<Exception eps="0" p1="1919" p2="1920" q="0" sig="1"/>
+				<Exception eps="0" p1="1919" p2="1921" q="0" sig="1"/>
+				<Exception eps="0" p1="1920" p2="1921" q="0" sig="1"/>
+				<Exception eps="0" p1="1922" p2="1923" q="0" sig="1"/>
+				<Exception eps="0" p1="1922" p2="1924" q="0" sig="1"/>
+				<Exception eps="0" p1="1923" p2="1924" q="0" sig="1"/>
+				<Exception eps="0" p1="1925" p2="1926" q="0" sig="1"/>
+				<Exception eps="0" p1="1925" p2="1927" q="0" sig="1"/>
+				<Exception eps="0" p1="1926" p2="1927" q="0" sig="1"/>
+				<Exception eps="0" p1="1928" p2="1929" q="0" sig="1"/>
+				<Exception eps="0" p1="1928" p2="1930" q="0" sig="1"/>
+				<Exception eps="0" p1="1929" p2="1930" q="0" sig="1"/>
+				<Exception eps="0" p1="1931" p2="1932" q="0" sig="1"/>
+				<Exception eps="0" p1="1931" p2="1933" q="0" sig="1"/>
+				<Exception eps="0" p1="1932" p2="1933" q="0" sig="1"/>
+				<Exception eps="0" p1="1934" p2="1935" q="0" sig="1"/>
+				<Exception eps="0" p1="1934" p2="1936" q="0" sig="1"/>
+				<Exception eps="0" p1="1935" p2="1936" q="0" sig="1"/>
+				<Exception eps="0" p1="1937" p2="1938" q="0" sig="1"/>
+				<Exception eps="0" p1="1937" p2="1939" q="0" sig="1"/>
+				<Exception eps="0" p1="1938" p2="1939" q="0" sig="1"/>
+				<Exception eps="0" p1="1940" p2="1941" q="0" sig="1"/>
+				<Exception eps="0" p1="1940" p2="1942" q="0" sig="1"/>
+				<Exception eps="0" p1="1941" p2="1942" q="0" sig="1"/>
+				<Exception eps="0" p1="1943" p2="1944" q="0" sig="1"/>
+				<Exception eps="0" p1="1943" p2="1945" q="0" sig="1"/>
+				<Exception eps="0" p1="1944" p2="1945" q="0" sig="1"/>
+				<Exception eps="0" p1="1946" p2="1947" q="0" sig="1"/>
+				<Exception eps="0" p1="1946" p2="1948" q="0" sig="1"/>
+				<Exception eps="0" p1="1947" p2="1948" q="0" sig="1"/>
+				<Exception eps="0" p1="1949" p2="1950" q="0" sig="1"/>
+				<Exception eps="0" p1="1949" p2="1951" q="0" sig="1"/>
+				<Exception eps="0" p1="1950" p2="1951" q="0" sig="1"/>
+				<Exception eps="0" p1="1952" p2="1953" q="0" sig="1"/>
+				<Exception eps="0" p1="1952" p2="1954" q="0" sig="1"/>
+				<Exception eps="0" p1="1953" p2="1954" q="0" sig="1"/>
+				<Exception eps="0" p1="1955" p2="1956" q="0" sig="1"/>
+				<Exception eps="0" p1="1955" p2="1957" q="0" sig="1"/>
+				<Exception eps="0" p1="1956" p2="1957" q="0" sig="1"/>
+				<Exception eps="0" p1="1958" p2="1959" q="0" sig="1"/>
+				<Exception eps="0" p1="1958" p2="1960" q="0" sig="1"/>
+				<Exception eps="0" p1="1959" p2="1960" q="0" sig="1"/>
+				<Exception eps="0" p1="1961" p2="1962" q="0" sig="1"/>
+				<Exception eps="0" p1="1961" p2="1963" q="0" sig="1"/>
+				<Exception eps="0" p1="1962" p2="1963" q="0" sig="1"/>
+				<Exception eps="0" p1="1964" p2="1965" q="0" sig="1"/>
+				<Exception eps="0" p1="1964" p2="1966" q="0" sig="1"/>
+				<Exception eps="0" p1="1965" p2="1966" q="0" sig="1"/>
+				<Exception eps="0" p1="1967" p2="1968" q="0" sig="1"/>
+				<Exception eps="0" p1="1967" p2="1969" q="0" sig="1"/>
+				<Exception eps="0" p1="1968" p2="1969" q="0" sig="1"/>
+				<Exception eps="0" p1="1970" p2="1971" q="0" sig="1"/>
+				<Exception eps="0" p1="1970" p2="1972" q="0" sig="1"/>
+				<Exception eps="0" p1="1971" p2="1972" q="0" sig="1"/>
+				<Exception eps="0" p1="1973" p2="1974" q="0" sig="1"/>
+				<Exception eps="0" p1="1973" p2="1975" q="0" sig="1"/>
+				<Exception eps="0" p1="1974" p2="1975" q="0" sig="1"/>
+				<Exception eps="0" p1="1976" p2="1977" q="0" sig="1"/>
+				<Exception eps="0" p1="1976" p2="1978" q="0" sig="1"/>
+				<Exception eps="0" p1="1977" p2="1978" q="0" sig="1"/>
+				<Exception eps="0" p1="1979" p2="1980" q="0" sig="1"/>
+				<Exception eps="0" p1="1979" p2="1981" q="0" sig="1"/>
+				<Exception eps="0" p1="1980" p2="1981" q="0" sig="1"/>
+				<Exception eps="0" p1="1982" p2="1983" q="0" sig="1"/>
+				<Exception eps="0" p1="1982" p2="1984" q="0" sig="1"/>
+				<Exception eps="0" p1="1983" p2="1984" q="0" sig="1"/>
+				<Exception eps="0" p1="1985" p2="1986" q="0" sig="1"/>
+				<Exception eps="0" p1="1985" p2="1987" q="0" sig="1"/>
+				<Exception eps="0" p1="1986" p2="1987" q="0" sig="1"/>
+				<Exception eps="0" p1="1988" p2="1989" q="0" sig="1"/>
+				<Exception eps="0" p1="1988" p2="1990" q="0" sig="1"/>
+				<Exception eps="0" p1="1989" p2="1990" q="0" sig="1"/>
+				<Exception eps="0" p1="1991" p2="1992" q="0" sig="1"/>
+				<Exception eps="0" p1="1991" p2="1993" q="0" sig="1"/>
+				<Exception eps="0" p1="1992" p2="1993" q="0" sig="1"/>
+				<Exception eps="0" p1="1994" p2="1995" q="0" sig="1"/>
+				<Exception eps="0" p1="1994" p2="1996" q="0" sig="1"/>
+				<Exception eps="0" p1="1995" p2="1996" q="0" sig="1"/>
+				<Exception eps="0" p1="1997" p2="1998" q="0" sig="1"/>
+				<Exception eps="0" p1="1997" p2="1999" q="0" sig="1"/>
+				<Exception eps="0" p1="1998" p2="1999" q="0" sig="1"/>
+				<Exception eps="0" p1="2000" p2="2001" q="0" sig="1"/>
+				<Exception eps="0" p1="2000" p2="2002" q="0" sig="1"/>
+				<Exception eps="0" p1="2001" p2="2002" q="0" sig="1"/>
+				<Exception eps="0" p1="2003" p2="2004" q="0" sig="1"/>
+				<Exception eps="0" p1="2003" p2="2005" q="0" sig="1"/>
+				<Exception eps="0" p1="2004" p2="2005" q="0" sig="1"/>
+				<Exception eps="0" p1="2006" p2="2007" q="0" sig="1"/>
+				<Exception eps="0" p1="2006" p2="2008" q="0" sig="1"/>
+				<Exception eps="0" p1="2007" p2="2008" q="0" sig="1"/>
+				<Exception eps="0" p1="2009" p2="2010" q="0" sig="1"/>
+				<Exception eps="0" p1="2009" p2="2011" q="0" sig="1"/>
+				<Exception eps="0" p1="2010" p2="2011" q="0" sig="1"/>
+				<Exception eps="0" p1="2012" p2="2013" q="0" sig="1"/>
+				<Exception eps="0" p1="2012" p2="2014" q="0" sig="1"/>
+				<Exception eps="0" p1="2013" p2="2014" q="0" sig="1"/>
+				<Exception eps="0" p1="2015" p2="2016" q="0" sig="1"/>
+				<Exception eps="0" p1="2015" p2="2017" q="0" sig="1"/>
+				<Exception eps="0" p1="2016" p2="2017" q="0" sig="1"/>
+				<Exception eps="0" p1="2018" p2="2019" q="0" sig="1"/>
+				<Exception eps="0" p1="2018" p2="2020" q="0" sig="1"/>
+				<Exception eps="0" p1="2019" p2="2020" q="0" sig="1"/>
+				<Exception eps="0" p1="2021" p2="2022" q="0" sig="1"/>
+				<Exception eps="0" p1="2021" p2="2023" q="0" sig="1"/>
+				<Exception eps="0" p1="2022" p2="2023" q="0" sig="1"/>
+				<Exception eps="0" p1="2024" p2="2025" q="0" sig="1"/>
+				<Exception eps="0" p1="2024" p2="2026" q="0" sig="1"/>
+				<Exception eps="0" p1="2025" p2="2026" q="0" sig="1"/>
+				<Exception eps="0" p1="2027" p2="2028" q="0" sig="1"/>
+				<Exception eps="0" p1="2027" p2="2029" q="0" sig="1"/>
+				<Exception eps="0" p1="2028" p2="2029" q="0" sig="1"/>
+				<Exception eps="0" p1="2030" p2="2031" q="0" sig="1"/>
+				<Exception eps="0" p1="2030" p2="2032" q="0" sig="1"/>
+				<Exception eps="0" p1="2031" p2="2032" q="0" sig="1"/>
+				<Exception eps="0" p1="2033" p2="2034" q="0" sig="1"/>
+				<Exception eps="0" p1="2033" p2="2035" q="0" sig="1"/>
+				<Exception eps="0" p1="2034" p2="2035" q="0" sig="1"/>
+				<Exception eps="0" p1="2036" p2="2037" q="0" sig="1"/>
+				<Exception eps="0" p1="2036" p2="2038" q="0" sig="1"/>
+				<Exception eps="0" p1="2037" p2="2038" q="0" sig="1"/>
+				<Exception eps="0" p1="2039" p2="2040" q="0" sig="1"/>
+				<Exception eps="0" p1="2039" p2="2041" q="0" sig="1"/>
+				<Exception eps="0" p1="2040" p2="2041" q="0" sig="1"/>
+				<Exception eps="0" p1="2042" p2="2043" q="0" sig="1"/>
+				<Exception eps="0" p1="2042" p2="2044" q="0" sig="1"/>
+				<Exception eps="0" p1="2043" p2="2044" q="0" sig="1"/>
+				<Exception eps="0" p1="2045" p2="2046" q="0" sig="1"/>
+				<Exception eps="0" p1="2045" p2="2047" q="0" sig="1"/>
+				<Exception eps="0" p1="2046" p2="2047" q="0" sig="1"/>
+				<Exception eps="0" p1="2048" p2="2049" q="0" sig="1"/>
+				<Exception eps="0" p1="2048" p2="2050" q="0" sig="1"/>
+				<Exception eps="0" p1="2049" p2="2050" q="0" sig="1"/>
+				<Exception eps="0" p1="2051" p2="2052" q="0" sig="1"/>
+				<Exception eps="0" p1="2051" p2="2053" q="0" sig="1"/>
+				<Exception eps="0" p1="2052" p2="2053" q="0" sig="1"/>
+				<Exception eps="0" p1="2054" p2="2055" q="0" sig="1"/>
+				<Exception eps="0" p1="2054" p2="2056" q="0" sig="1"/>
+				<Exception eps="0" p1="2055" p2="2056" q="0" sig="1"/>
+				<Exception eps="0" p1="2057" p2="2058" q="0" sig="1"/>
+				<Exception eps="0" p1="2057" p2="2059" q="0" sig="1"/>
+				<Exception eps="0" p1="2058" p2="2059" q="0" sig="1"/>
+				<Exception eps="0" p1="2060" p2="2061" q="0" sig="1"/>
+				<Exception eps="0" p1="2060" p2="2062" q="0" sig="1"/>
+				<Exception eps="0" p1="2061" p2="2062" q="0" sig="1"/>
+				<Exception eps="0" p1="2063" p2="2064" q="0" sig="1"/>
+				<Exception eps="0" p1="2063" p2="2065" q="0" sig="1"/>
+				<Exception eps="0" p1="2064" p2="2065" q="0" sig="1"/>
+				<Exception eps="0" p1="2066" p2="2067" q="0" sig="1"/>
+				<Exception eps="0" p1="2066" p2="2068" q="0" sig="1"/>
+				<Exception eps="0" p1="2067" p2="2068" q="0" sig="1"/>
+				<Exception eps="0" p1="2069" p2="2070" q="0" sig="1"/>
+				<Exception eps="0" p1="2069" p2="2071" q="0" sig="1"/>
+				<Exception eps="0" p1="2070" p2="2071" q="0" sig="1"/>
+				<Exception eps="0" p1="2072" p2="2073" q="0" sig="1"/>
+				<Exception eps="0" p1="2072" p2="2074" q="0" sig="1"/>
+				<Exception eps="0" p1="2073" p2="2074" q="0" sig="1"/>
+				<Exception eps="0" p1="2075" p2="2076" q="0" sig="1"/>
+				<Exception eps="0" p1="2075" p2="2077" q="0" sig="1"/>
+				<Exception eps="0" p1="2076" p2="2077" q="0" sig="1"/>
+				<Exception eps="0" p1="2078" p2="2079" q="0" sig="1"/>
+				<Exception eps="0" p1="2078" p2="2080" q="0" sig="1"/>
+				<Exception eps="0" p1="2079" p2="2080" q="0" sig="1"/>
+				<Exception eps="0" p1="2081" p2="2082" q="0" sig="1"/>
+				<Exception eps="0" p1="2081" p2="2083" q="0" sig="1"/>
+				<Exception eps="0" p1="2082" p2="2083" q="0" sig="1"/>
+				<Exception eps="0" p1="2084" p2="2085" q="0" sig="1"/>
+				<Exception eps="0" p1="2084" p2="2086" q="0" sig="1"/>
+				<Exception eps="0" p1="2085" p2="2086" q="0" sig="1"/>
+				<Exception eps="0" p1="2087" p2="2088" q="0" sig="1"/>
+				<Exception eps="0" p1="2087" p2="2089" q="0" sig="1"/>
+				<Exception eps="0" p1="2088" p2="2089" q="0" sig="1"/>
+				<Exception eps="0" p1="2090" p2="2091" q="0" sig="1"/>
+				<Exception eps="0" p1="2090" p2="2092" q="0" sig="1"/>
+				<Exception eps="0" p1="2091" p2="2092" q="0" sig="1"/>
+				<Exception eps="0" p1="2093" p2="2094" q="0" sig="1"/>
+				<Exception eps="0" p1="2093" p2="2095" q="0" sig="1"/>
+				<Exception eps="0" p1="2094" p2="2095" q="0" sig="1"/>
+				<Exception eps="0" p1="2096" p2="2097" q="0" sig="1"/>
+				<Exception eps="0" p1="2096" p2="2098" q="0" sig="1"/>
+				<Exception eps="0" p1="2097" p2="2098" q="0" sig="1"/>
+				<Exception eps="0" p1="2099" p2="2100" q="0" sig="1"/>
+				<Exception eps="0" p1="2099" p2="2101" q="0" sig="1"/>
+				<Exception eps="0" p1="2100" p2="2101" q="0" sig="1"/>
+				<Exception eps="0" p1="2102" p2="2103" q="0" sig="1"/>
+				<Exception eps="0" p1="2102" p2="2104" q="0" sig="1"/>
+				<Exception eps="0" p1="2103" p2="2104" q="0" sig="1"/>
+				<Exception eps="0" p1="2105" p2="2106" q="0" sig="1"/>
+				<Exception eps="0" p1="2105" p2="2107" q="0" sig="1"/>
+				<Exception eps="0" p1="2106" p2="2107" q="0" sig="1"/>
+				<Exception eps="0" p1="2108" p2="2109" q="0" sig="1"/>
+				<Exception eps="0" p1="2108" p2="2110" q="0" sig="1"/>
+				<Exception eps="0" p1="2109" p2="2110" q="0" sig="1"/>
+				<Exception eps="0" p1="2111" p2="2112" q="0" sig="1"/>
+				<Exception eps="0" p1="2111" p2="2113" q="0" sig="1"/>
+				<Exception eps="0" p1="2112" p2="2113" q="0" sig="1"/>
+				<Exception eps="0" p1="2114" p2="2115" q="0" sig="1"/>
+				<Exception eps="0" p1="2114" p2="2116" q="0" sig="1"/>
+				<Exception eps="0" p1="2115" p2="2116" q="0" sig="1"/>
+				<Exception eps="0" p1="2117" p2="2118" q="0" sig="1"/>
+				<Exception eps="0" p1="2117" p2="2119" q="0" sig="1"/>
+				<Exception eps="0" p1="2118" p2="2119" q="0" sig="1"/>
+				<Exception eps="0" p1="2120" p2="2121" q="0" sig="1"/>
+				<Exception eps="0" p1="2120" p2="2122" q="0" sig="1"/>
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+</State><TopologyFile format="pdbx">data_cell
+# Created with OpenMM 7.3, 2018-12-22
+#
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+_cell.length_b        34.7283
+_cell.length_c        34.7283
+_cell.angle_alpha     90.0000
+_cell.angle_beta      90.0000
+_cell.angle_gamma     90.0000
+#
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+_struct_conn.ptnr2_label_atom_id
+bond1 covale A FD3      1 C66  A FD3      1 H1  
+bond2 covale A FD3      1 C64  A FD3      1 H2  
+bond3 covale A FD3      1 C63  A FD3      1 H3  
+bond4 covale A FD3      1 C62  A FD3      1 H4  
+bond5 covale A FD3      1 N43  A FD3      1 H5  
+bond6 covale A FD3      1 N43  A FD3      1 H6  
+bond7 covale A FD3      1 N54  A FD3      1 H8  
+bond8 covale A FD3      1 N54  A FD3      1 H7  
+bond9 covale A FD3      1 C34  A FD3      1 H9  
+bond10 covale A FD3      1 C34  A FD3      1 H10 
+bond11 covale A FD3      1 C31  A FD3      1 H11 
+bond12 covale A FD3      1 C71  A FD3      1 H13 
+bond13 covale A FD3      1 C71  A FD3      1 H12 
+bond14 covale A FD3      1 C72  A FD3      1 H15 
+bond15 covale A FD3      1 C72  A FD3      1 H14 
+bond16 covale A FD3      1 C74  A FD3      1 H17 
+bond17 covale A FD3      1 C74  A FD3      1 H16 
+bond18 covale A FD3      1 C75  A FD3      1 H18 
+bond19 covale A FD3      1 C75  A FD3      1 H19 
+bond20 covale A FD3      1 N40  A FD3      1 H20 
+bond21 covale A FD3      1 N40  A FD3      1 H21 
+bond22 covale A FD3      1 N29  A FD3      1 H22 
+bond23 covale A FD3      1 C3   A FD3      1 H23 
+bond24 covale A FD3      1 C4   A FD3      1 H24 
+bond25 covale A FD3      1 C1   A FD3      1 H25 
+bond26 covale A FD3      1 C5   A FD3      1 H26 
+bond27 covale A FD3      1 C6   A FD3      1 H27 
+bond28 covale A FD3      1 C7   A FD3      1 H28 
+bond29 covale A FD3      1 C8   A FD3      1 H29 
+bond30 covale A FD3      1 C65  A FD3      1 C66 
+bond31 covale A FD3      1 C65  A FD3      1 C64 
+bond32 covale A FD3      1 C65  A FD3      1 C34 
+bond33 covale A FD3      1 C66  A FD3      1 C61 
+bond34 covale A FD3      1 C64  A FD3      1 C63 
+bond35 covale A FD3      1 C63  A FD3      1 C62 
+bond36 covale A FD3      1 C62  A FD3      1 C61 
+bond37 covale A FD3      1 C61  A FD3      1 C25 
+bond38 covale A FD3      1 C25  A FD3      1 N43 
+bond39 covale A FD3      1 C25  A FD3      1 N54 
+bond40 covale A FD3      1 C34  A FD3      1 C31 
+bond41 covale A FD3      1 C31  A FD3      1 C35 
+bond42 covale A FD3      1 C31  A FD3      1 N29 
+bond43 covale A FD3      1 C35  A FD3      1 O36 
+bond44 covale A FD3      1 C35  A FD3      1 N81 
+bond45 covale A FD3      1 N81  A FD3      1 C71 
+bond46 covale A FD3      1 N81  A FD3      1 C75 
+bond47 covale A FD3      1 C71  A FD3      1 C72 
+bond48 covale A FD3      1 C72  A FD3      1 N40 
+bond49 covale A FD3      1 C74  A FD3      1 C75 
+bond50 covale A FD3      1 C74  A FD3      1 N40 
+bond51 covale A FD3      1 N29  A FD3      1 S12 
+bond52 covale A FD3      1 S12  A FD3      1 O32 
+bond53 covale A FD3      1 S12  A FD3      1 O33 
+bond54 covale A FD3      1 S12  A FD3      1 C2  
+bond55 covale A FD3      1 C2   A FD3      1 C3  
+bond56 covale A FD3      1 C2   A FD3      1 C1  
+bond57 covale A FD3      1 C3   A FD3      1 C4  
+bond58 covale A FD3      1 C4   A FD3      1 C10 
+bond59 covale A FD3      1 C9   A FD3      1 C10 
+bond60 covale A FD3      1 C9   A FD3      1 C1  
+bond61 covale A FD3      1 C9   A FD3      1 C8  
+bond62 covale A FD3      1 C10  A FD3      1 C5  
+bond63 covale A FD3      1 C5   A FD3      1 C6  
+bond64 covale A FD3      1 C6   A FD3      1 C7  
+bond65 covale A FD3      1 C7   A FD3      1 C8  
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_asym_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.B_iso_or_equiv
+_atom_site.Cartn_x_esd
+_atom_site.Cartn_y_esd
+_atom_site.Cartn_z_esd
+_atom_site.occupancy_esd
+_atom_site.B_iso_or_equiv_esd
+_atom_site.pdbx_formal_charge
+_atom_site.auth_seq_id
+_atom_site.auth_comp_id
+_atom_site.auth_asym_id
+_atom_site.auth_atom_id
+_atom_site.pdbx_PDB_model_num
+ATOM      1 C   C65  . FD3  A ?     1 .    -2.9345     5.7389    19.9388  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C65     1
+ATOM      2 C   C66  . FD3  A ?     1 .    -3.4805     6.9975    19.6167  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C66     1
+ATOM      3 H   H1   . FD3  A ?     1 .    -4.5598     7.1090    19.6625  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H1     1
+ATOM      4 C   C64  . FD3  A ?     1 .    -1.5405     5.5538    19.8795  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C64     1
+ATOM      5 H   H2   . FD3  A ?     1 .    -1.1010     4.5878    20.1100  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H2     1
+ATOM      6 C   C63  . FD3  A ?     1 .    -0.7058     6.6148    19.5059  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C63     1
+ATOM      7 H   H3   . FD3  A ?     1 .     0.3697     6.4706    19.4618  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H3     1
+ATOM      8 C   C62  . FD3  A ?     1 .    -1.2586     7.8556    19.1602  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C62     1
+ATOM      9 H   H4   . FD3  A ?     1 .    -0.5785     8.6408    18.8435  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H4     1
+ATOM     10 C   C61  . FD3  A ?     1 .    -2.6544     8.0742    19.2085  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C61     1
+ATOM     11 C   C25  . FD3  A ?     1 .    -3.2348     9.3978    18.8144  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C25     1
+ATOM     12 N   N43  . FD3  A ?     1 .    -2.4100    10.4361    18.4252  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N43     1
+ATOM     13 H   H5   . FD3  A ?     1 .    -2.7577    11.1768    17.8295  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H5     1
+ATOM     14 H   H6   . FD3  A ?     1 .    -1.4543    10.4815    18.7553  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H6     1
+ATOM     15 N   N54  . FD3  A ?     1 .    -4.6011     9.5823    18.8346  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N54     1
+ATOM     16 H   H8   . FD3  A ?     1 .    -5.2122     8.7764    18.8713  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H8     1
+ATOM     17 H   H7   . FD3  A ?     1 .    -4.9626    10.4286    18.4132  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H7     1
+ATOM     18 C   C34  . FD3  A ?     1 .    -3.8540     4.5624    20.2698  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C34     1
+ATOM     19 H   H9   . FD3  A ?     1 .    -3.4247     3.6475    19.8432  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   H9     1
+ATOM     20 H   H10  . FD3  A ?     1 .    -4.8091     4.6828    19.7441  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H10     1
+ATOM     21 C   C31  . FD3  A ?     1 .    -4.1491     4.3317    21.7765  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C31     1
+ATOM     22 H   H11  . FD3  A ?     1 .    -4.5951     3.3314    21.8381  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H11     1
+ATOM     23 C   C35  . FD3  A ?     1 .    -2.8481     4.3190    22.6366  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C35     1
+ATOM     24 O   O36  . FD3  A ?     1 .    -2.5446     5.3293    23.2519  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O36     1
+ATOM     25 N   N81  . FD3  A ?     1 .    -2.0297     3.1845    22.7014  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N81     1
+ATOM     26 C   C71  . FD3  A ?     1 .    -2.1974     2.0071    21.7965  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C71     1
+ATOM     27 H   H13  . FD3  A ?     1 .    -3.2555     1.7356    21.6966  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H13     1
+ATOM     28 H   H12  . FD3  A ?     1 .    -1.8320     2.2733    20.7970  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H12     1
+ATOM     29 C   C72  . FD3  A ?     1 .    -1.4450     0.7292    22.2415  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C72     1
+ATOM     30 H   H15  . FD3  A ?     1 .    -1.4533     0.0006    21.4295  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H15     1
+ATOM     31 H   H14  . FD3  A ?     1 .    -1.9663     0.2926    23.0947  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H14     1
+ATOM     32 C   C74  . FD3  A ?     1 .    -0.0286     2.0024    23.7963  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C74     1
+ATOM     33 H   H17  . FD3  A ?     1 .    -0.5682     1.5518    24.6306  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H17     1
+ATOM     34 H   H16  . FD3  A ?     1 .     0.9963     2.1976    24.1154  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H16     1
+ATOM     35 C   C75  . FD3  A ?     1 .    -0.7175     3.3221    23.3993  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C75     1
+ATOM     36 H   H18  . FD3  A ?     1 .    -0.0379     3.8810    22.7443  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H18     1
+ATOM     37 H   H19  . FD3  A ?     1 .    -0.8411     3.9221    24.3092  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H19     1
+ATOM     38 N   N40  . FD3  A ?     1 .    -0.0027     0.9927    22.6583  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N40     1
+ATOM     39 H   H20  . FD3  A ?     1 .     0.5395     1.3768    21.8707  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H20     1
+ATOM     40 H   H21  . FD3  A ?     1 .     0.4758     0.1195    22.9234  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H21     1
+ATOM     41 N   N29  . FD3  A ?     1 .    -5.1277     5.3551    22.2487  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  N29     1
+ATOM     42 H   H22  . FD3  A ?     1 .    -4.5915     6.0145    22.8109  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H22     1
+ATOM     43 S   S12  . FD3  A ?     1 .    -6.1934     4.9166    23.4425  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  S12     1
+ATOM     44 O   O32  . FD3  A ?     1 .    -7.2917     5.8562    23.2491  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O32     1
+ATOM     45 O   O33  . FD3  A ?     1 .    -6.3277     3.4672    23.3766  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  O33     1
+ATOM     46 C   C2   . FD3  A ?     1 .    -5.2314     5.3393    24.8783  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C2     1
+ATOM     47 C   C3   . FD3  A ?     1 .    -5.0583     6.6804    25.2719  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C3     1
+ATOM     48 H   H23  . FD3  A ?     1 .    -5.5190     7.4853    24.7068  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H23     1
+ATOM     49 C   C4   . FD3  A ?     1 .    -4.2896     6.9802    26.4072  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C4     1
+ATOM     50 H   H24  . FD3  A ?     1 .    -4.1534     8.0162    26.7032  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H24     1
+ATOM     51 C   C9   . FD3  A ?     1 .    -3.8927     4.6054    26.7817  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C9     1
+ATOM     52 C   C10  . FD3  A ?     1 .    -3.6966     5.9502    27.1600  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  C10     1
+ATOM     53 C   C1   . FD3  A ?     1 .    -4.6600     4.3022    25.6436  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C1     1
+ATOM     54 H   H25  . FD3  A ?     1 .    -4.8075     3.2625    25.3665  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H25     1
+ATOM     55 C   C5   . FD3  A ?     1 .    -2.9199     6.2541    28.2897  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C5     1
+ATOM     56 H   H26  . FD3  A ?     1 .    -2.7593     7.2869    28.5845  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H26     1
+ATOM     57 C   C6   . FD3  A ?     1 .    -2.3347     5.2244    29.0427  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C6     1
+ATOM     58 H   H27  . FD3  A ?     1 .    -1.7292     5.4630    29.9120  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H27     1
+ATOM     59 C   C7   . FD3  A ?     1 .    -2.5324     3.8855    28.6733  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C7     1
+ATOM     60 H   H28  . FD3  A ?     1 .    -2.0896     3.0878    29.2624  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H28     1
+ATOM     61 C   C8   . FD3  A ?     1 .    -3.3127     3.5742    27.5483  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A   C8     1
+ATOM     62 H   H29  . FD3  A ?     1 .    -3.4714     2.5350    27.2758  0.0  0.0  ?  ?  ?  ?  ?  .      1  FD3 A  H29     1
+ATOM     63 O   O    . HOH  B ?     1 .   -15.1917     2.2507    20.8764  0.0  0.0  ?  ?  ?  ?  ?  .      1  HOH B    O     1
+ATOM     64 H   H1   . HOH  B ?     1 .   -15.6143     2.9125    21.4237  0.0  0.0  ?  ?  ?  ?  ?  .      1  HOH B   H1     1
+ATOM     65 H   H2   . HOH  B ?     1 .   -15.1754     1.4636    21.4208  0.0  0.0  ?  ?  ?  ?  ?  .      1  HOH B   H2     1
+ATOM     66 O   O    . HOH  B ?     2 .    -1.9450     4.7648     9.7382  0.0  0.0  ?  ?  ?  ?  ?  .      2  HOH B    O     1
+ATOM     67 H   H1   . HOH  B ?     2 .    -1.4701     5.4144    10.2567  0.0  0.0  ?  ?  ?  ?  ?  .      2  HOH B   H1     1
+ATOM     68 H   H2   . HOH  B ?     2 .    -2.7039     5.2381     9.3972  0.0  0.0  ?  ?  ?  ?  ?  .      2  HOH B   H2     1
+ATOM     69 O   O    . HOH  B ?     3 .     1.9328    -5.1470    37.2370  0.0  0.0  ?  ?  ?  ?  ?  .      3  HOH B    O     1
+ATOM     70 H   H1   . HOH  B ?     3 .     1.3079    -5.7945    37.5633  0.0  0.0  ?  ?  ?  ?  ?  .      3  HOH B   H1     1
+ATOM     71 H   H2   . HOH  B ?     3 .     1.3921    -4.4944    36.7921  0.0  0.0  ?  ?  ?  ?  ?  .      3  HOH B   H2     1
+ATOM     72 O   O    . HOH  B ?     4 .   -13.2533    16.1866    10.2632  0.0  0.0  ?  ?  ?  ?  ?  .      4  HOH B    O     1
+ATOM     73 H   H1   . HOH  B ?     4 .   -14.0832    15.9450    10.6746  0.0  0.0  ?  ?  ?  ?  ?  .      4  HOH B   H1     1
+ATOM     74 H   H2   . HOH  B ?     4 .   -12.9659    16.9644    10.7414  0.0  0.0  ?  ?  ?  ?  ?  .      4  HOH B   H2     1
+ATOM     75 O   O    . HOH  B ?     5 .    -0.0343    -9.7290    28.1427  0.0  0.0  ?  ?  ?  ?  ?  .      5  HOH B    O     1
+ATOM     76 H   H1   . HOH  B ?     5 .    -0.1575   -10.5432    27.6547  0.0  0.0  ?  ?  ?  ?  ?  .      5  HOH B   H1     1
+ATOM     77 H   H2   . HOH  B ?     5 .     0.5316    -9.1972    27.5832  0.0  0.0  ?  ?  ?  ?  ?  .      5  HOH B   H2     1
+ATOM     78 O   O    . HOH  B ?     6 .   -13.4845     7.2100    28.8246  0.0  0.0  ?  ?  ?  ?  ?  .      6  HOH B    O     1
+ATOM     79 H   H1   . HOH  B ?     6 .   -14.0222     7.7876    29.3663  0.0  0.0  ?  ?  ?  ?  ?  .      6  HOH B   H1     1
+ATOM     80 H   H2   . HOH  B ?     6 .   -12.7718     7.7679    28.5131  0.0  0.0  ?  ?  ?  ?  ?  .      6  HOH B   H2     1
+ATOM     81 O   O    . HOH  B ?     7 .    -8.4220     0.5694    17.9476  0.0  0.0  ?  ?  ?  ?  ?  .      7  HOH B    O     1
+ATOM     82 H   H1   . HOH  B ?     7 .    -9.0633    -0.0823    18.2306  0.0  0.0  ?  ?  ?  ?  ?  .      7  HOH B   H1     1
+ATOM     83 H   H2   . HOH  B ?     7 .    -7.6421     0.3812    18.4696  0.0  0.0  ?  ?  ?  ?  ?  .      7  HOH B   H2     1
+ATOM     84 O   O    . HOH  B ?     8 .   -15.1278    -4.9582    15.3095  0.0  0.0  ?  ?  ?  ?  ?  .      8  HOH B    O     1
+ATOM     85 H   H1   . HOH  B ?     8 .   -15.6142    -5.7774    15.4021  0.0  0.0  ?  ?  ?  ?  ?  .      8  HOH B   H1     1
+ATOM     86 H   H2   . HOH  B ?     8 .   -15.6170    -4.4615    14.6536  0.0  0.0  ?  ?  ?  ?  ?  .      8  HOH B   H2     1
+ATOM     87 O   O    . HOH  B ?     9 .   -19.6568     3.6984    15.1236  0.0  0.0  ?  ?  ?  ?  ?  .      9  HOH B    O     1
+ATOM     88 H   H1   . HOH  B ?     9 .   -20.5410     4.0342    14.9766  0.0  0.0  ?  ?  ?  ?  ?  .      9  HOH B   H1     1
+ATOM     89 H   H2   . HOH  B ?     9 .   -19.6448     2.8509    14.6787  0.0  0.0  ?  ?  ?  ?  ?  .      9  HOH B   H2     1
+ATOM     90 O   O    . HOH  B ?    10 .   -11.2016    -3.0719    24.2110  0.0  0.0  ?  ?  ?  ?  ?  .     10  HOH B    O     1
+ATOM     91 H   H1   . HOH  B ?    10 .   -11.4946    -3.7689    24.7980  0.0  0.0  ?  ?  ?  ?  ?  .     10  HOH B   H1     1
+ATOM     92 H   H2   . HOH  B ?    10 .   -11.0795    -3.5051    23.3662  0.0  0.0  ?  ?  ?  ?  ?  .     10  HOH B   H2     1
+ATOM     93 O   O    . HOH  B ?    11 .    -9.4143    -0.1398    12.0977  0.0  0.0  ?  ?  ?  ?  ?  .     11  HOH B    O     1
+ATOM     94 H   H1   . HOH  B ?    11 .    -9.9276     0.3194    12.7624  0.0  0.0  ?  ?  ?  ?  ?  .     11  HOH B   H1     1
+ATOM     95 H   H2   . HOH  B ?    11 .    -8.6103    -0.3957    12.5496  0.0  0.0  ?  ?  ?  ?  ?  .     11  HOH B   H2     1
+ATOM     96 O   O    . HOH  B ?    12 .     1.2510    -0.9642    13.7258  0.0  0.0  ?  ?  ?  ?  ?  .     12  HOH B    O     1
+ATOM     97 H   H1   . HOH  B ?    12 .     0.6314    -0.2839    13.4618  0.0  0.0  ?  ?  ?  ?  ?  .     12  HOH B   H1     1
+ATOM     98 H   H2   . HOH  B ?    12 .     2.0705    -0.4949    13.8817  0.0  0.0  ?  ?  ?  ?  ?  .     12  HOH B   H2     1
+ATOM     99 O   O    . HOH  B ?    13 .   -14.6616     2.9323    15.5127  0.0  0.0  ?  ?  ?  ?  ?  .     13  HOH B    O     1
+ATOM    100 H   H1   . HOH  B ?    13 .   -14.5516     2.9313    16.4635  0.0  0.0  ?  ?  ?  ?  ?  .     13  HOH B   H1     1
+ATOM    101 H   H2   . HOH  B ?    13 .   -15.4380     3.4713    15.3615  0.0  0.0  ?  ?  ?  ?  ?  .     13  HOH B   H2     1
+ATOM    102 O   O    . HOH  B ?    14 .     9.4408     6.8870    21.7297  0.0  0.0  ?  ?  ?  ?  ?  .     14  HOH B    O     1
+ATOM    103 H   H1   . HOH  B ?    14 .     9.2449     7.7142    22.1697  0.0  0.0  ?  ?  ?  ?  ?  .     14  HOH B   H1     1
+ATOM    104 H   H2   . HOH  B ?    14 .     9.9201     7.1421    20.9414  0.0  0.0  ?  ?  ?  ?  ?  .     14  HOH B   H2     1
+ATOM    105 O   O    . HOH  B ?    15 .   -18.0894    -3.7516    36.1962  0.0  0.0  ?  ?  ?  ?  ?  .     15  HOH B    O     1
+ATOM    106 H   H1   . HOH  B ?    15 .   -17.3212    -3.6722    36.7616  0.0  0.0  ?  ?  ?  ?  ?  .     15  HOH B   H1     1
+ATOM    107 H   H2   . HOH  B ?    15 .   -17.7414    -3.6818    35.3073  0.0  0.0  ?  ?  ?  ?  ?  .     15  HOH B   H2     1
+ATOM    108 O   O    . HOH  B ?    16 .    -7.2114    14.0070    21.0613  0.0  0.0  ?  ?  ?  ?  ?  .     16  HOH B    O     1
+ATOM    109 H   H1   . HOH  B ?    16 .    -6.2892    14.1077    20.8256  0.0  0.0  ?  ?  ?  ?  ?  .     16  HOH B   H1     1
+ATOM    110 H   H2   . HOH  B ?    16 .    -7.5944    13.5220    20.3303  0.0  0.0  ?  ?  ?  ?  ?  .     16  HOH B   H2     1
+ATOM    111 O   O    . HOH  B ?    17 .     7.8266    -6.2488    12.8676  0.0  0.0  ?  ?  ?  ?  ?  .     17  HOH B    O     1
+ATOM    112 H   H1   . HOH  B ?    17 .     7.0934    -5.7430    12.5170  0.0  0.0  ?  ?  ?  ?  ?  .     17  HOH B   H1     1
+ATOM    113 H   H2   . HOH  B ?    17 .     8.0261    -6.8879    12.1835  0.0  0.0  ?  ?  ?  ?  ?  .     17  HOH B   H2     1
+ATOM    114 O   O    . HOH  B ?    18 .    -3.0787     8.7760     8.0029  0.0  0.0  ?  ?  ?  ?  ?  .     18  HOH B    O     1
+ATOM    115 H   H1   . HOH  B ?    18 .    -3.1381     9.7226     7.8743  0.0  0.0  ?  ?  ?  ?  ?  .     18  HOH B   H1     1
+ATOM    116 H   H2   . HOH  B ?    18 .    -2.8075     8.4346     7.1507  0.0  0.0  ?  ?  ?  ?  ?  .     18  HOH B   H2     1
+ATOM    117 O   O    . HOH  B ?    19 .    -8.9768     5.8370    13.5266  0.0  0.0  ?  ?  ?  ?  ?  .     19  HOH B    O     1
+ATOM    118 H   H1   . HOH  B ?    19 .    -8.6585     6.4508    14.1885  0.0  0.0  ?  ?  ?  ?  ?  .     19  HOH B   H1     1
+ATOM    119 H   H2   . HOH  B ?    19 .    -9.8628     5.6142    13.8123  0.0  0.0  ?  ?  ?  ?  ?  .     19  HOH B   H2     1
+ATOM    120 O   O    . HOH  B ?    20 .    -1.7306    -5.9823    32.3719  0.0  0.0  ?  ?  ?  ?  ?  .     20  HOH B    O     1
+ATOM    121 H   H1   . HOH  B ?    20 .    -1.8615    -6.6280    33.0664  0.0  0.0  ?  ?  ?  ?  ?  .     20  HOH B   H1     1
+ATOM    122 H   H2   . HOH  B ?    20 .    -2.4211    -6.1703    31.7362  0.0  0.0  ?  ?  ?  ?  ?  .     20  HOH B   H2     1
+ATOM    123 O   O    . HOH  B ?    21 .     7.9717    -1.3640    22.3712  0.0  0.0  ?  ?  ?  ?  ?  .     21  HOH B    O     1
+ATOM    124 H   H1   . HOH  B ?    21 .     7.1089    -1.1016    22.0503  0.0  0.0  ?  ?  ?  ?  ?  .     21  HOH B   H1     1
+ATOM    125 H   H2   . HOH  B ?    21 .     7.9094    -1.2810    23.3228  0.0  0.0  ?  ?  ?  ?  ?  .     21  HOH B   H2     1
+ATOM    126 O   O    . HOH  B ?    22 .   -18.3958     9.3391    10.4146  0.0  0.0  ?  ?  ?  ?  ?  .     22  HOH B    O     1
+ATOM    127 H   H1   . HOH  B ?    22 .   -17.7138     9.9461    10.7020  0.0  0.0  ?  ?  ?  ?  ?  .     22  HOH B   H1     1
+ATOM    128 H   H2   . HOH  B ?    22 .   -18.3035     8.5827    10.9939  0.0  0.0  ?  ?  ?  ?  ?  .     22  HOH B   H2     1
+ATOM    129 O   O    . HOH  B ?    23 .   -10.6394    12.9343    36.8637  0.0  0.0  ?  ?  ?  ?  ?  .     23  HOH B    O     1
+ATOM    130 H   H1   . HOH  B ?    23 .   -11.1881    13.5147    36.3360  0.0  0.0  ?  ?  ?  ?  ?  .     23  HOH B   H1     1
+ATOM    131 H   H2   . HOH  B ?    23 .   -10.0587    13.5244    37.3441  0.0  0.0  ?  ?  ?  ?  ?  .     23  HOH B   H2     1
+ATOM    132 O   O    . HOH  B ?    24 .    -5.8133     2.6002     6.5787  0.0  0.0  ?  ?  ?  ?  ?  .     24  HOH B    O     1
+ATOM    133 H   H1   . HOH  B ?    24 .    -5.3945     1.8180     6.2194  0.0  0.0  ?  ?  ?  ?  ?  .     24  HOH B   H1     1
+ATOM    134 H   H2   . HOH  B ?    24 .    -6.5603     2.7590     6.0017  0.0  0.0  ?  ?  ?  ?  ?  .     24  HOH B   H2     1
+ATOM    135 O   O    . HOH  B ?    25 .   -15.5420    17.6774    33.6004  0.0  0.0  ?  ?  ?  ?  ?  .     25  HOH B    O     1
+ATOM    136 H   H1   . HOH  B ?    25 .   -14.8223    17.0675    33.4381  0.0  0.0  ?  ?  ?  ?  ?  .     25  HOH B   H1     1
+ATOM    137 H   H2   . HOH  B ?    25 .   -15.9449    17.8071    32.7418  0.0  0.0  ?  ?  ?  ?  ?  .     25  HOH B   H2     1
+ATOM    138 O   O    . HOH  B ?    26 .    -8.0649    12.0052    14.9972  0.0  0.0  ?  ?  ?  ?  ?  .     26  HOH B    O     1
+ATOM    139 H   H1   . HOH  B ?    26 .    -8.2400    12.8432    14.5689  0.0  0.0  ?  ?  ?  ?  ?  .     26  HOH B   H1     1
+ATOM    140 H   H2   . HOH  B ?    26 .    -7.5729    11.5022    14.3482  0.0  0.0  ?  ?  ?  ?  ?  .     26  HOH B   H2     1
+ATOM    141 O   O    . HOH  B ?    27 .    -4.6070    15.5259     9.2800  0.0  0.0  ?  ?  ?  ?  ?  .     27  HOH B    O     1
+ATOM    142 H   H1   . HOH  B ?    27 .    -4.9928    15.2739     8.4411  0.0  0.0  ?  ?  ?  ?  ?  .     27  HOH B   H1     1
+ATOM    143 H   H2   . HOH  B ?    27 .    -4.8837    14.8396     9.8872  0.0  0.0  ?  ?  ?  ?  ?  .     27  HOH B   H2     1
+ATOM    144 O   O    . HOH  B ?    28 .   -18.8808    -4.3175    12.7823  0.0  0.0  ?  ?  ?  ?  ?  .     28  HOH B    O     1
+ATOM    145 H   H1   . HOH  B ?    28 .   -18.6372    -5.0536    12.2210  0.0  0.0  ?  ?  ?  ?  ?  .     28  HOH B   H1     1
+ATOM    146 H   H2   . HOH  B ?    28 .   -18.0677    -3.8262    12.9000  0.0  0.0  ?  ?  ?  ?  ?  .     28  HOH B   H2     1
+ATOM    147 O   O    . HOH  B ?    29 .   -14.6323   -10.2418    23.5569  0.0  0.0  ?  ?  ?  ?  ?  .     29  HOH B    O     1
+ATOM    148 H   H1   . HOH  B ?    29 .   -14.5551   -11.1609    23.8131  0.0  0.0  ?  ?  ?  ?  ?  .     29  HOH B   H1     1
+ATOM    149 H   H2   . HOH  B ?    29 .   -14.4073   -10.2323    22.6266  0.0  0.0  ?  ?  ?  ?  ?  .     29  HOH B   H2     1
+ATOM    150 O   O    . HOH  B ?    30 .    -3.4672     2.8404    34.8644  0.0  0.0  ?  ?  ?  ?  ?  .     30  HOH B    O     1
+ATOM    151 H   H1   . HOH  B ?    30 .    -2.5434     2.6797    35.0568  0.0  0.0  ?  ?  ?  ?  ?  .     30  HOH B   H1     1
+ATOM    152 H   H2   . HOH  B ?    30 .    -3.4633     3.2647    34.0063  0.0  0.0  ?  ?  ?  ?  ?  .     30  HOH B   H2     1
+ATOM    153 O   O    . HOH  B ?    31 .    -8.8884    -8.3947    25.4471  0.0  0.0  ?  ?  ?  ?  ?  .     31  HOH B    O     1
+ATOM    154 H   H1   . HOH  B ?    31 .    -8.3332    -7.6151    25.4650  0.0  0.0  ?  ?  ?  ?  ?  .     31  HOH B   H1     1
+ATOM    155 H   H2   . HOH  B ?    31 .    -9.6441    -8.1636    25.9872  0.0  0.0  ?  ?  ?  ?  ?  .     31  HOH B   H2     1
+ATOM    156 O   O    . HOH  B ?    32 .    -5.0454   -10.5244    14.2986  0.0  0.0  ?  ?  ?  ?  ?  .     32  HOH B    O     1
+ATOM    157 H   H1   . HOH  B ?    32 .    -4.6754    -9.6477    14.1957  0.0  0.0  ?  ?  ?  ?  ?  .     32  HOH B   H1     1
+ATOM    158 H   H2   . HOH  B ?    32 .    -5.2840   -10.7900    13.4105  0.0  0.0  ?  ?  ?  ?  ?  .     32  HOH B   H2     1
+ATOM    159 O   O    . HOH  B ?    33 .   -13.2865    16.1735    16.3637  0.0  0.0  ?  ?  ?  ?  ?  .     33  HOH B    O     1
+ATOM    160 H   H1   . HOH  B ?    33 .   -12.6523    16.6291    16.9173  0.0  0.0  ?  ?  ?  ?  ?  .     33  HOH B   H1     1
+ATOM    161 H   H2   . HOH  B ?    33 .   -13.4915    16.7991    15.6688  0.0  0.0  ?  ?  ?  ?  ?  .     33  HOH B   H2     1
+ATOM    162 O   O    . HOH  B ?    34 .    -8.4344    -2.5865    33.6429  0.0  0.0  ?  ?  ?  ?  ?  .     34  HOH B    O     1
+ATOM    163 H   H1   . HOH  B ?    34 .    -8.4523    -1.9056    32.9703  0.0  0.0  ?  ?  ?  ?  ?  .     34  HOH B   H1     1
+ATOM    164 H   H2   . HOH  B ?    34 .    -7.7221    -2.3275    34.2276  0.0  0.0  ?  ?  ?  ?  ?  .     34  HOH B   H2     1
+ATOM    165 O   O    . HOH  B ?    35 .     8.0026     4.3792    13.3873  0.0  0.0  ?  ?  ?  ?  ?  .     35  HOH B    O     1
+ATOM    166 H   H1   . HOH  B ?    35 .     7.7440     4.6700    12.5128  0.0  0.0  ?  ?  ?  ?  ?  .     35  HOH B   H1     1
+ATOM    167 H   H2   . HOH  B ?    35 .     7.9524     5.1681    13.9271  0.0  0.0  ?  ?  ?  ?  ?  .     35  HOH B   H2     1
+ATOM    168 O   O    . HOH  B ?    36 .   -10.8888    -4.7953    10.7612  0.0  0.0  ?  ?  ?  ?  ?  .     36  HOH B    O     1
+ATOM    169 H   H1   . HOH  B ?    36 .   -10.2599    -4.2571    10.2805  0.0  0.0  ?  ?  ?  ?  ?  .     36  HOH B   H1     1
+ATOM    170 H   H2   . HOH  B ?    36 .   -11.4148    -4.1664    11.2552  0.0  0.0  ?  ?  ?  ?  ?  .     36  HOH B   H2     1
+ATOM    171 O   O    . HOH  B ?    37 .     3.5671    -2.0411    24.3878  0.0  0.0  ?  ?  ?  ?  ?  .     37  HOH B    O     1
+ATOM    172 H   H1   . HOH  B ?    37 .     3.8264    -2.9104    24.0821  0.0  0.0  ?  ?  ?  ?  ?  .     37  HOH B   H1     1
+ATOM    173 H   H2   . HOH  B ?    37 .     3.6526    -2.0862    25.3401  0.0  0.0  ?  ?  ?  ?  ?  .     37  HOH B   H2     1
+ATOM    174 O   O    . HOH  B ?    38 .   -12.5939     2.6857    13.7180  0.0  0.0  ?  ?  ?  ?  ?  .     38  HOH B    O     1
+ATOM    175 H   H1   . HOH  B ?    38 .   -13.2404     2.7115    14.4235  0.0  0.0  ?  ?  ?  ?  ?  .     38  HOH B   H1     1
+ATOM    176 H   H2   . HOH  B ?    38 .   -11.9992     1.9769    13.9633  0.0  0.0  ?  ?  ?  ?  ?  .     38  HOH B   H2     1
+ATOM    177 O   O    . HOH  B ?    39 .   -10.1784    -8.5337    18.9977  0.0  0.0  ?  ?  ?  ?  ?  .     39  HOH B    O     1
+ATOM    178 H   H1   . HOH  B ?    39 .   -10.1226    -8.4834    18.0435  0.0  0.0  ?  ?  ?  ?  ?  .     39  HOH B   H1     1
+ATOM    179 H   H2   . HOH  B ?    39 .   -10.4562    -7.6586    19.2683  0.0  0.0  ?  ?  ?  ?  ?  .     39  HOH B   H2     1
+ATOM    180 O   O    . HOH  B ?    40 .    -4.7467     2.9294    14.9027  0.0  0.0  ?  ?  ?  ?  ?  .     40  HOH B    O     1
+ATOM    181 H   H1   . HOH  B ?    40 .    -5.1627     3.7871    14.9890  0.0  0.0  ?  ?  ?  ?  ?  .     40  HOH B   H1     1
+ATOM    182 H   H2   . HOH  B ?    40 .    -5.4434     2.3556    14.5841  0.0  0.0  ?  ?  ?  ?  ?  .     40  HOH B   H2     1
+ATOM    183 O   O    . HOH  B ?    41 .   -12.5296     5.7167    19.4795  0.0  0.0  ?  ?  ?  ?  ?  .     41  HOH B    O     1
+ATOM    184 H   H1   . HOH  B ?    41 .   -13.1329     6.2964    19.9444  0.0  0.0  ?  ?  ?  ?  ?  .     41  HOH B   H1     1
+ATOM    185 H   H2   . HOH  B ?    41 .   -12.6163     4.8735    19.9242  0.0  0.0  ?  ?  ?  ?  ?  .     41  HOH B   H2     1
+ATOM    186 O   O    . HOH  B ?    42 .     2.0996    -8.0884    10.2144  0.0  0.0  ?  ?  ?  ?  ?  .     42  HOH B    O     1
+ATOM    187 H   H1   . HOH  B ?    42 .     1.6470    -8.6703     9.6039  0.0  0.0  ?  ?  ?  ?  ?  .     42  HOH B   H1     1
+ATOM    188 H   H2   . HOH  B ?    42 .     2.0924    -7.2344     9.7821  0.0  0.0  ?  ?  ?  ?  ?  .     42  HOH B   H2     1
+ATOM    189 O   O    . HOH  B ?    43 .     0.2885    10.8936    19.4762  0.0  0.0  ?  ?  ?  ?  ?  .     43  HOH B    O     1
+ATOM    190 H   H1   . HOH  B ?    43 .     0.5077    10.8133    20.4045  0.0  0.0  ?  ?  ?  ?  ?  .     43  HOH B   H1     1
+ATOM    191 H   H2   . HOH  B ?    43 .     1.0481    10.5338    19.0183  0.0  0.0  ?  ?  ?  ?  ?  .     43  HOH B   H2     1
+ATOM    192 O   O    . HOH  B ?    44 .   -13.1717    -4.1659    36.4950  0.0  0.0  ?  ?  ?  ?  ?  .     44  HOH B    O     1
+ATOM    193 H   H1   . HOH  B ?    44 .   -12.8305    -3.5533    37.1465  0.0  0.0  ?  ?  ?  ?  ?  .     44  HOH B   H1     1
+ATOM    194 H   H2   . HOH  B ?    44 .   -12.4553    -4.2748    35.8696  0.0  0.0  ?  ?  ?  ?  ?  .     44  HOH B   H2     1
+ATOM    195 O   O    . HOH  B ?    45 .    -9.7576    14.3009    34.0116  0.0  0.0  ?  ?  ?  ?  ?  .     45  HOH B    O     1
+ATOM    196 H   H1   . HOH  B ?    45 .    -9.7893    14.9240    33.2857  0.0  0.0  ?  ?  ?  ?  ?  .     45  HOH B   H1     1
+ATOM    197 H   H2   . HOH  B ?    45 .   -10.5009    14.5397    34.5655  0.0  0.0  ?  ?  ?  ?  ?  .     45  HOH B   H2     1
+ATOM    198 O   O    . HOH  B ?    46 .   -10.0139    13.8261    10.4931  0.0  0.0  ?  ?  ?  ?  ?  .     46  HOH B    O     1
+ATOM    199 H   H1   . HOH  B ?    46 .    -9.8884    14.7508    10.7062  0.0  0.0  ?  ?  ?  ?  ?  .     46  HOH B   H1     1
+ATOM    200 H   H2   . HOH  B ?    46 .    -9.1468    13.5218    10.2249  0.0  0.0  ?  ?  ?  ?  ?  .     46  HOH B   H2     1
+ATOM    201 O   O    . HOH  B ?    47 .   -14.8846    -8.4811    19.1997  0.0  0.0  ?  ?  ?  ?  ?  .     47  HOH B    O     1
+ATOM    202 H   H1   . HOH  B ?    47 .   -15.8343    -8.4908    19.3189  0.0  0.0  ?  ?  ?  ?  ?  .     47  HOH B   H1     1
+ATOM    203 H   H2   . HOH  B ?    47 .   -14.6398    -7.5609    19.2974  0.0  0.0  ?  ?  ?  ?  ?  .     47  HOH B   H2     1
+ATOM    204 O   O    . HOH  B ?    48 .    -6.7248     1.6364    33.2256  0.0  0.0  ?  ?  ?  ?  ?  .     48  HOH B    O     1
+ATOM    205 H   H1   . HOH  B ?    48 .    -6.8190     1.3106    32.3304  0.0  0.0  ?  ?  ?  ?  ?  .     48  HOH B   H1     1
+ATOM    206 H   H2   . HOH  B ?    48 .    -6.0174     1.1106    33.5991  0.0  0.0  ?  ?  ?  ?  ?  .     48  HOH B   H2     1
+ATOM    207 O   O    . HOH  B ?    49 .    -8.1964     9.8615    19.2979  0.0  0.0  ?  ?  ?  ?  ?  .     49  HOH B    O     1
+ATOM    208 H   H1   . HOH  B ?    49 .    -8.1656    10.6929    18.8246  0.0  0.0  ?  ?  ?  ?  ?  .     49  HOH B   H1     1
+ATOM    209 H   H2   . HOH  B ?    49 .    -8.5178     9.2304    18.6539  0.0  0.0  ?  ?  ?  ?  ?  .     49  HOH B   H2     1
+ATOM    210 O   O    . HOH  B ?    50 .    -4.0541    -6.9291    31.0602  0.0  0.0  ?  ?  ?  ?  ?  .     50  HOH B    O     1
+ATOM    211 H   H1   . HOH  B ?    50 .    -3.7512    -6.5739    30.2245  0.0  0.0  ?  ?  ?  ?  ?  .     50  HOH B   H1     1
+ATOM    212 H   H2   . HOH  B ?    50 .    -4.3285    -7.8230    30.8556  0.0  0.0  ?  ?  ?  ?  ?  .     50  HOH B   H2     1
+ATOM    213 O   O    . HOH  B ?    51 .    -5.2247     9.0228    14.3579  0.0  0.0  ?  ?  ?  ?  ?  .     51  HOH B    O     1
+ATOM    214 H   H1   . HOH  B ?    51 .    -5.8989     8.4864    14.7749  0.0  0.0  ?  ?  ?  ?  ?  .     51  HOH B   H1     1
+ATOM    215 H   H2   . HOH  B ?    51 .    -5.7133     9.6632    13.8408  0.0  0.0  ?  ?  ?  ?  ?  .     51  HOH B   H2     1
+ATOM    216 O   O    . HOH  B ?    52 .   -14.7663     3.4752    12.0218  0.0  0.0  ?  ?  ?  ?  ?  .     52  HOH B    O     1
+ATOM    217 H   H1   . HOH  B ?    52 .   -14.1066     3.0792    12.5912  0.0  0.0  ?  ?  ?  ?  ?  .     52  HOH B   H1     1
+ATOM    218 H   H2   . HOH  B ?    52 .   -15.6028     3.1860    12.3865  0.0  0.0  ?  ?  ?  ?  ?  .     52  HOH B   H2     1
+ATOM    219 O   O    . HOH  B ?    53 .    -7.4281    -6.1187    25.5509  0.0  0.0  ?  ?  ?  ?  ?  .     53  HOH B    O     1
+ATOM    220 H   H1   . HOH  B ?    53 .    -7.0361    -5.7140    24.7771  0.0  0.0  ?  ?  ?  ?  ?  .     53  HOH B   H1     1
+ATOM    221 H   H2   . HOH  B ?    53 .    -7.2901    -5.4809    26.2512  0.0  0.0  ?  ?  ?  ?  ?  .     53  HOH B   H2     1
+ATOM    222 O   O    . HOH  B ?    54 .   -17.6871    13.3837    11.6108  0.0  0.0  ?  ?  ?  ?  ?  .     54  HOH B    O     1
+ATOM    223 H   H1   . HOH  B ?    54 .   -18.0700    13.2706    12.4808  0.0  0.0  ?  ?  ?  ?  ?  .     54  HOH B   H1     1
+ATOM    224 H   H2   . HOH  B ?    54 .   -17.2934    12.5348    11.4096  0.0  0.0  ?  ?  ?  ?  ?  .     54  HOH B   H2     1
+ATOM    225 O   O    . HOH  B ?    55 .   -11.2521    -5.8957    19.5168  0.0  0.0  ?  ?  ?  ?  ?  .     55  HOH B    O     1
+ATOM    226 H   H1   . HOH  B ?    55 .   -12.2009    -5.8523    19.3980  0.0  0.0  ?  ?  ?  ?  ?  .     55  HOH B   H1     1
+ATOM    227 H   H2   . HOH  B ?    55 .   -10.8919    -5.6230    18.6729  0.0  0.0  ?  ?  ?  ?  ?  .     55  HOH B   H2     1
+ATOM    228 O   O    . HOH  B ?    56 .   -14.1652     7.3938    20.8625  0.0  0.0  ?  ?  ?  ?  ?  .     56  HOH B    O     1
+ATOM    229 H   H1   . HOH  B ?    56 .   -14.6020     7.3471    21.7129  0.0  0.0  ?  ?  ?  ?  ?  .     56  HOH B   H1     1
+ATOM    230 H   H2   . HOH  B ?    56 .   -13.5753     8.1439    20.9365  0.0  0.0  ?  ?  ?  ?  ?  .     56  HOH B   H2     1
+ATOM    231 O   O    . HOH  B ?    57 .    -7.7382    -5.9172    19.3918  0.0  0.0  ?  ?  ?  ?  ?  .     57  HOH B    O     1
+ATOM    232 H   H1   . HOH  B ?    57 .    -7.1150    -6.5890    19.1153  0.0  0.0  ?  ?  ?  ?  ?  .     57  HOH B   H1     1
+ATOM    233 H   H2   . HOH  B ?    57 .    -8.0554    -6.2198    20.2428  0.0  0.0  ?  ?  ?  ?  ?  .     57  HOH B   H2     1
+ATOM    234 O   O    . HOH  B ?    58 .    -9.3168     4.2803    17.2952  0.0  0.0  ?  ?  ?  ?  ?  .     58  HOH B    O     1
+ATOM    235 H   H1   . HOH  B ?    58 .   -10.1749     3.8696    17.4006  0.0  0.0  ?  ?  ?  ?  ?  .     58  HOH B   H1     1
+ATOM    236 H   H2   . HOH  B ?    58 .    -9.2931     4.9625    17.9662  0.0  0.0  ?  ?  ?  ?  ?  .     58  HOH B   H2     1
+ATOM    237 O   O    . HOH  B ?    59 .    -8.9768    -2.8443    14.9913  0.0  0.0  ?  ?  ?  ?  ?  .     59  HOH B    O     1
+ATOM    238 H   H1   . HOH  B ?    59 .    -9.0443    -3.7936    15.0940  0.0  0.0  ?  ?  ?  ?  ?  .     59  HOH B   H1     1
+ATOM    239 H   H2   . HOH  B ?    59 .    -9.7096    -2.4954    15.4987  0.0  0.0  ?  ?  ?  ?  ?  .     59  HOH B   H2     1
+ATOM    240 O   O    . HOH  B ?    60 .   -13.6964    17.4137     7.8651  0.0  0.0  ?  ?  ?  ?  ?  .     60  HOH B    O     1
+ATOM    241 H   H1   . HOH  B ?    60 .   -14.1084    18.1998     8.2237  0.0  0.0  ?  ?  ?  ?  ?  .     60  HOH B   H1     1
+ATOM    242 H   H2   . HOH  B ?    60 .   -13.4606    16.8944     8.6338  0.0  0.0  ?  ?  ?  ?  ?  .     60  HOH B   H2     1
+ATOM    243 O   O    . HOH  B ?    61 .    -5.1049     7.1012    11.2858  0.0  0.0  ?  ?  ?  ?  ?  .     61  HOH B    O     1
+ATOM    244 H   H1   . HOH  B ?    61 .    -4.8078     6.6760    10.4814  0.0  0.0  ?  ?  ?  ?  ?  .     61  HOH B   H1     1
+ATOM    245 H   H2   . HOH  B ?    61 .    -4.6478     6.6356    11.9862  0.0  0.0  ?  ?  ?  ?  ?  .     61  HOH B   H2     1
+ATOM    246 O   O    . HOH  B ?    62 .   -14.5126   -10.1399    10.2407  0.0  0.0  ?  ?  ?  ?  ?  .     62  HOH B    O     1
+ATOM    247 H   H1   . HOH  B ?    62 .   -14.0041   -10.4894    10.9725  0.0  0.0  ?  ?  ?  ?  ?  .     62  HOH B   H1     1
+ATOM    248 H   H2   . HOH  B ?    62 .   -14.3345    -9.1994    10.2522  0.0  0.0  ?  ?  ?  ?  ?  .     62  HOH B   H2     1
+ATOM    249 O   O    . HOH  B ?    63 .   -10.5979    -2.5769    12.7028  0.0  0.0  ?  ?  ?  ?  ?  .     63  HOH B    O     1
+ATOM    250 H   H1   . HOH  B ?    63 .   -10.0273    -2.7186    13.4582  0.0  0.0  ?  ?  ?  ?  ?  .     63  HOH B   H1     1
+ATOM    251 H   H2   . HOH  B ?    63 .   -10.3057    -1.7432    12.3343  0.0  0.0  ?  ?  ?  ?  ?  .     63  HOH B   H2     1
+ATOM    252 O   O    . HOH  B ?    64 .    -9.5224     6.7659    21.9954  0.0  0.0  ?  ?  ?  ?  ?  .     64  HOH B    O     1
+ATOM    253 H   H1   . HOH  B ?    64 .    -8.7312     6.4718    22.4468  0.0  0.0  ?  ?  ?  ?  ?  .     64  HOH B   H1     1
+ATOM    254 H   H2   . HOH  B ?    64 .   -10.2199     6.2144    22.3498  0.0  0.0  ?  ?  ?  ?  ?  .     64  HOH B   H2     1
+ATOM    255 O   O    . HOH  B ?    65 .   -11.1034    -1.5864    16.2420  0.0  0.0  ?  ?  ?  ?  ?  .     65  HOH B    O     1
+ATOM    256 H   H1   . HOH  B ?    65 .   -10.9138    -1.4909    17.1753  0.0  0.0  ?  ?  ?  ?  ?  .     65  HOH B   H1     1
+ATOM    257 H   H2   . HOH  B ?    65 .   -11.9634    -2.0058    16.2135  0.0  0.0  ?  ?  ?  ?  ?  .     65  HOH B   H2     1
+ATOM    258 O   O    . HOH  B ?    66 .   -11.9193    12.3454    11.7718  0.0  0.0  ?  ?  ?  ?  ?  .     66  HOH B    O     1
+ATOM    259 H   H1   . HOH  B ?    66 .   -11.4818    11.8806    12.4851  0.0  0.0  ?  ?  ?  ?  ?  .     66  HOH B   H1     1
+ATOM    260 H   H2   . HOH  B ?    66 .   -11.2100    12.7787    11.2970  0.0  0.0  ?  ?  ?  ?  ?  .     66  HOH B   H2     1
+ATOM    261 O   O    . HOH  B ?    67 .    -7.5636    -9.0073    12.5619  0.0  0.0  ?  ?  ?  ?  ?  .     67  HOH B    O     1
+ATOM    262 H   H1   . HOH  B ?    67 .    -7.6523    -9.1669    13.5016  0.0  0.0  ?  ?  ?  ?  ?  .     67  HOH B   H1     1
+ATOM    263 H   H2   . HOH  B ?    67 .    -6.8848    -9.6194    12.2776  0.0  0.0  ?  ?  ?  ?  ?  .     67  HOH B   H2     1
+ATOM    264 O   O    . HOH  B ?    68 .   -17.6639    -1.2724    22.4660  0.0  0.0  ?  ?  ?  ?  ?  .     68  HOH B    O     1
+ATOM    265 H   H1   . HOH  B ?    68 .   -18.4777    -1.1313    21.9821  0.0  0.0  ?  ?  ?  ?  ?  .     68  HOH B   H1     1
+ATOM    266 H   H2   . HOH  B ?    68 .   -17.9466    -1.5925    23.3227  0.0  0.0  ?  ?  ?  ?  ?  .     68  HOH B   H2     1
+ATOM    267 O   O    . HOH  B ?    69 .   -15.7677    -5.9974    25.8761  0.0  0.0  ?  ?  ?  ?  ?  .     69  HOH B    O     1
+ATOM    268 H   H1   . HOH  B ?    69 .   -15.2304    -6.7742    25.7204  0.0  0.0  ?  ?  ?  ?  ?  .     69  HOH B   H1     1
+ATOM    269 H   H2   . HOH  B ?    69 .   -16.6291    -6.2278    25.5279  0.0  0.0  ?  ?  ?  ?  ?  .     69  HOH B   H2     1
+ATOM    270 O   O    . HOH  B ?    70 .   -13.2644    -6.1531    16.9195  0.0  0.0  ?  ?  ?  ?  ?  .     70  HOH B    O     1
+ATOM    271 H   H1   . HOH  B ?    70 .   -13.9009    -5.7207    16.3502  0.0  0.0  ?  ?  ?  ?  ?  .     70  HOH B   H1     1
+ATOM    272 H   H2   . HOH  B ?    70 .   -12.5266    -6.3556    16.3443  0.0  0.0  ?  ?  ?  ?  ?  .     70  HOH B   H2     1
+ATOM    273 O   O    . HOH  B ?    71 .   -16.2221    -7.4889    15.4617  0.0  0.0  ?  ?  ?  ?  ?  .     71  HOH B    O     1
+ATOM    274 H   H1   . HOH  B ?    71 .   -15.7970    -8.1831    15.9653  0.0  0.0  ?  ?  ?  ?  ?  .     71  HOH B   H1     1
+ATOM    275 H   H2   . HOH  B ?    71 .   -16.2200    -7.8108    14.5602  0.0  0.0  ?  ?  ?  ?  ?  .     71  HOH B   H2     1
+ATOM    276 O   O    . HOH  B ?    72 .    -2.7926    -0.1338    18.9549  0.0  0.0  ?  ?  ?  ?  ?  .     72  HOH B    O     1
+ATOM    277 H   H1   . HOH  B ?    72 .    -2.1375     0.1198    18.3047  0.0  0.0  ?  ?  ?  ?  ?  .     72  HOH B   H1     1
+ATOM    278 H   H2   . HOH  B ?    72 .    -3.5454    -0.4204    18.4378  0.0  0.0  ?  ?  ?  ?  ?  .     72  HOH B   H2     1
+ATOM    279 O   O    . HOH  B ?    73 .    -6.2084    -7.9870     8.9199  0.0  0.0  ?  ?  ?  ?  ?  .     73  HOH B    O     1
+ATOM    280 H   H1   . HOH  B ?    73 .    -6.7851    -7.5208     8.3146  0.0  0.0  ?  ?  ?  ?  ?  .     73  HOH B   H1     1
+ATOM    281 H   H2   . HOH  B ?    73 .    -6.3676    -7.5745     9.7688  0.0  0.0  ?  ?  ?  ?  ?  .     73  HOH B   H2     1
+ATOM    282 O   O    . HOH  B ?    74 .     2.9771     7.6003    33.0985  0.0  0.0  ?  ?  ?  ?  ?  .     74  HOH B    O     1
+ATOM    283 H   H1   . HOH  B ?    74 .     2.2173     7.4907    33.6702  0.0  0.0  ?  ?  ?  ?  ?  .     74  HOH B   H1     1
+ATOM    284 H   H2   . HOH  B ?    74 .     3.2105     8.5246    33.1840  0.0  0.0  ?  ?  ?  ?  ?  .     74  HOH B   H2     1
+ATOM    285 O   O    . HOH  B ?    75 .   -16.1626    -1.4626    26.1401  0.0  0.0  ?  ?  ?  ?  ?  .     75  HOH B    O     1
+ATOM    286 H   H1   . HOH  B ?    75 .   -15.6214    -2.2490    26.0707  0.0  0.0  ?  ?  ?  ?  ?  .     75  HOH B   H1     1
+ATOM    287 H   H2   . HOH  B ?    75 .   -15.5977    -0.7544    25.8309  0.0  0.0  ?  ?  ?  ?  ?  .     75  HOH B   H2     1
+ATOM    288 O   O    . HOH  B ?    76 .    -6.6971    -2.1188     9.9472  0.0  0.0  ?  ?  ?  ?  ?  .     76  HOH B    O     1
+ATOM    289 H   H1   . HOH  B ?    76 .    -6.4235    -2.9983     9.6866  0.0  0.0  ?  ?  ?  ?  ?  .     76  HOH B   H1     1
+ATOM    290 H   H2   . HOH  B ?    76 .    -5.9198    -1.7366    10.3547  0.0  0.0  ?  ?  ?  ?  ?  .     76  HOH B   H2     1
+ATOM    291 O   O    . HOH  B ?    77 .    -9.5123    -0.0607     7.0321  0.0  0.0  ?  ?  ?  ?  ?  .     77  HOH B    O     1
+ATOM    292 H   H1   . HOH  B ?    77 .   -10.3879     0.3215     6.9728  0.0  0.0  ?  ?  ?  ?  ?  .     77  HOH B   H1     1
+ATOM    293 H   H2   . HOH  B ?    77 .    -9.2307     0.1225     7.9283  0.0  0.0  ?  ?  ?  ?  ?  .     77  HOH B   H2     1
+ATOM    294 O   O    . HOH  B ?    78 .   -14.3163    18.1849    14.7434  0.0  0.0  ?  ?  ?  ?  ?  .     78  HOH B    O     1
+ATOM    295 H   H1   . HOH  B ?    78 .   -14.7847    18.6330    15.4477  0.0  0.0  ?  ?  ?  ?  ?  .     78  HOH B   H1     1
+ATOM    296 H   H2   . HOH  B ?    78 .   -13.6387    18.8047    14.4735  0.0  0.0  ?  ?  ?  ?  ?  .     78  HOH B   H2     1
+ATOM    297 O   O    . HOH  B ?    79 .    -4.7767    -4.9844    16.2731  0.0  0.0  ?  ?  ?  ?  ?  .     79  HOH B    O     1
+ATOM    298 H   H1   . HOH  B ?    79 .    -4.7565    -5.1832    17.2092  0.0  0.0  ?  ?  ?  ?  ?  .     79  HOH B   H1     1
+ATOM    299 H   H2   . HOH  B ?    79 .    -3.8645    -4.8028    16.0466  0.0  0.0  ?  ?  ?  ?  ?  .     79  HOH B   H2     1
+ATOM    300 O   O    . HOH  B ?    80 .   -12.5794     3.3317    20.8747  0.0  0.0  ?  ?  ?  ?  ?  .     80  HOH B    O     1
+ATOM    301 H   H1   . HOH  B ?    80 .   -13.4622     3.0073    21.0531  0.0  0.0  ?  ?  ?  ?  ?  .     80  HOH B   H1     1
+ATOM    302 H   H2   . HOH  B ?    80 .   -12.1391     2.6019    20.4390  0.0  0.0  ?  ?  ?  ?  ?  .     80  HOH B   H2     1
+ATOM    303 O   O    . HOH  B ?    81 .     1.4242     1.3323    16.3126  0.0  0.0  ?  ?  ?  ?  ?  .     81  HOH B    O     1
+ATOM    304 H   H1   . HOH  B ?    81 .     1.3456     2.2843    16.2504  0.0  0.0  ?  ?  ?  ?  ?  .     81  HOH B   H1     1
+ATOM    305 H   H2   . HOH  B ?    81 .     2.0914     1.1038    15.6654  0.0  0.0  ?  ?  ?  ?  ?  .     81  HOH B   H2     1
+ATOM    306 O   O    . HOH  B ?    82 .   -17.6800    -8.5661    19.3823  0.0  0.0  ?  ?  ?  ?  ?  .     82  HOH B    O     1
+ATOM    307 H   H1   . HOH  B ?    82 .   -18.1856    -8.9986    18.6942  0.0  0.0  ?  ?  ?  ?  ?  .     82  HOH B   H1     1
+ATOM    308 H   H2   . HOH  B ?    82 .   -17.9494    -7.6487    19.3374  0.0  0.0  ?  ?  ?  ?  ?  .     82  HOH B   H2     1
+ATOM    309 O   O    . HOH  B ?    83 .   -10.9330     1.5498    27.4633  0.0  0.0  ?  ?  ?  ?  ?  .     83  HOH B    O     1
+ATOM    310 H   H1   . HOH  B ?    83 .   -10.6075     0.6594    27.5953  0.0  0.0  ?  ?  ?  ?  ?  .     83  HOH B   H1     1
+ATOM    311 H   H2   . HOH  B ?    83 .   -10.6160     1.7949    26.5940  0.0  0.0  ?  ?  ?  ?  ?  .     83  HOH B   H2     1
+ATOM    312 O   O    . HOH  B ?    84 .   -14.2818    -0.9966    35.7130  0.0  0.0  ?  ?  ?  ?  ?  .     84  HOH B    O     1
+ATOM    313 H   H1   . HOH  B ?    84 .   -13.3907    -0.6895    35.8803  0.0  0.0  ?  ?  ?  ?  ?  .     84  HOH B   H1     1
+ATOM    314 H   H2   . HOH  B ?    84 .   -14.6947    -1.0170    36.5763  0.0  0.0  ?  ?  ?  ?  ?  .     84  HOH B   H2     1
+ATOM    315 O   O    . HOH  B ?    85 .    -9.2592    -3.0531     9.3940  0.0  0.0  ?  ?  ?  ?  ?  .     85  HOH B    O     1
+ATOM    316 H   H1   . HOH  B ?    85 .    -9.1062    -3.0998     8.4502  0.0  0.0  ?  ?  ?  ?  ?  .     85  HOH B   H1     1
+ATOM    317 H   H2   . HOH  B ?    85 .    -8.4280    -2.7473     9.7570  0.0  0.0  ?  ?  ?  ?  ?  .     85  HOH B   H2     1
+ATOM    318 O   O    . HOH  B ?    86 .   -15.0382     3.8996    30.1804  0.0  0.0  ?  ?  ?  ?  ?  .     86  HOH B    O     1
+ATOM    319 H   H1   . HOH  B ?    86 .   -15.5318     4.4382    29.5619  0.0  0.0  ?  ?  ?  ?  ?  .     86  HOH B   H1     1
+ATOM    320 H   H2   . HOH  B ?    86 .   -15.1540     4.3362    31.0244  0.0  0.0  ?  ?  ?  ?  ?  .     86  HOH B   H2     1
+ATOM    321 O   O    . HOH  B ?    87 .   -16.5766     4.7001    21.6619  0.0  0.0  ?  ?  ?  ?  ?  .     87  HOH B    O     1
+ATOM    322 H   H1   . HOH  B ?    87 .   -16.0731     5.3957    22.0849  0.0  0.0  ?  ?  ?  ?  ?  .     87  HOH B   H1     1
+ATOM    323 H   H2   . HOH  B ?    87 .   -17.4081     4.6835    22.1358  0.0  0.0  ?  ?  ?  ?  ?  .     87  HOH B   H2     1
+ATOM    324 O   O    . HOH  B ?    88 .   -10.0327    -8.8446    16.2335  0.0  0.0  ?  ?  ?  ?  ?  .     88  HOH B    O     1
+ATOM    325 H   H1   . HOH  B ?    88 .    -9.2218    -9.1367    15.8170  0.0  0.0  ?  ?  ?  ?  ?  .     88  HOH B   H1     1
+ATOM    326 H   H2   . HOH  B ?    88 .   -10.6434    -9.5704    16.1052  0.0  0.0  ?  ?  ?  ?  ?  .     88  HOH B   H2     1
+ATOM    327 O   O    . HOH  B ?    89 .    -7.3013    -1.2281    13.5363  0.0  0.0  ?  ?  ?  ?  ?  .     89  HOH B    O     1
+ATOM    328 H   H1   . HOH  B ?    89 .    -6.5968    -1.8277    13.2907  0.0  0.0  ?  ?  ?  ?  ?  .     89  HOH B   H1     1
+ATOM    329 H   H2   . HOH  B ?    89 .    -7.8796    -1.7517    14.0911  0.0  0.0  ?  ?  ?  ?  ?  .     89  HOH B   H2     1
+ATOM    330 O   O    . HOH  B ?    90 .    -2.0698    -0.2569    33.6763  0.0  0.0  ?  ?  ?  ?  ?  .     90  HOH B    O     1
+ATOM    331 H   H1   . HOH  B ?    90 .    -2.0308    -0.5757    32.7746  0.0  0.0  ?  ?  ?  ?  ?  .     90  HOH B   H1     1
+ATOM    332 H   H2   . HOH  B ?    90 .    -1.1625    -0.0447    33.8953  0.0  0.0  ?  ?  ?  ?  ?  .     90  HOH B   H2     1
+ATOM    333 O   O    . HOH  B ?    91 .   -14.4487     0.5090    25.3596  0.0  0.0  ?  ?  ?  ?  ?  .     91  HOH B    O     1
+ATOM    334 H   H1   . HOH  B ?    91 .   -14.0240    -0.0884    24.7440  0.0  0.0  ?  ?  ?  ?  ?  .     91  HOH B   H1     1
+ATOM    335 H   H2   . HOH  B ?    91 .   -14.7048     1.2613    24.8260  0.0  0.0  ?  ?  ?  ?  ?  .     91  HOH B   H2     1
+ATOM    336 O   O    . HOH  B ?    92 .   -15.4323    -4.7649    28.3048  0.0  0.0  ?  ?  ?  ?  ?  .     92  HOH B    O     1
+ATOM    337 H   H1   . HOH  B ?    92 .   -15.4905    -5.1315    27.4225  0.0  0.0  ?  ?  ?  ?  ?  .     92  HOH B   H1     1
+ATOM    338 H   H2   . HOH  B ?    92 .   -15.0241    -3.9078    28.1821  0.0  0.0  ?  ?  ?  ?  ?  .     92  HOH B   H2     1
+ATOM    339 O   O    . HOH  B ?    93 .    -2.5032    -2.7160    27.7341  0.0  0.0  ?  ?  ?  ?  ?  .     93  HOH B    O     1
+ATOM    340 H   H1   . HOH  B ?    93 .    -3.3299    -2.5029    27.3012  0.0  0.0  ?  ?  ?  ?  ?  .     93  HOH B   H1     1
+ATOM    341 H   H2   . HOH  B ?    93 .    -2.7514    -2.9304    28.6333  0.0  0.0  ?  ?  ?  ?  ?  .     93  HOH B   H2     1
+ATOM    342 O   O    . HOH  B ?    94 .    -3.6819   -10.9731    24.3074  0.0  0.0  ?  ?  ?  ?  ?  .     94  HOH B    O     1
+ATOM    343 H   H1   . HOH  B ?    94 .    -3.8690   -10.1340    24.7282  0.0  0.0  ?  ?  ?  ?  ?  .     94  HOH B   H1     1
+ATOM    344 H   H2   . HOH  B ?    94 .    -3.7419   -11.6150    25.0149  0.0  0.0  ?  ?  ?  ?  ?  .     94  HOH B   H2     1
+ATOM    345 O   O    . HOH  B ?    95 .   -14.8116    12.9970    19.5047  0.0  0.0  ?  ?  ?  ?  ?  .     95  HOH B    O     1
+ATOM    346 H   H1   . HOH  B ?    95 .   -14.1612    13.5977    19.8684  0.0  0.0  ?  ?  ?  ?  ?  .     95  HOH B   H1     1
+ATOM    347 H   H2   . HOH  B ?    95 .   -15.5912    13.5371    19.3753  0.0  0.0  ?  ?  ?  ?  ?  .     95  HOH B   H2     1
+ATOM    348 O   O    . HOH  B ?    96 .   -14.5179     3.1714    18.2634  0.0  0.0  ?  ?  ?  ?  ?  .     96  HOH B    O     1
+ATOM    349 H   H1   . HOH  B ?    96 .   -15.2491     3.7841    18.3419  0.0  0.0  ?  ?  ?  ?  ?  .     96  HOH B   H1     1
+ATOM    350 H   H2   . HOH  B ?    96 .   -14.5525     2.6522    19.0668  0.0  0.0  ?  ?  ?  ?  ?  .     96  HOH B   H2     1
+ATOM    351 O   O    . HOH  B ?    97 .    -6.2120     5.3203    14.4926  0.0  0.0  ?  ?  ?  ?  ?  .     97  HOH B    O     1
+ATOM    352 H   H1   . HOH  B ?    97 .    -7.0061     4.9963    14.0675  0.0  0.0  ?  ?  ?  ?  ?  .     97  HOH B   H1     1
+ATOM    353 H   H2   . HOH  B ?    97 .    -6.4866     6.1247    14.9328  0.0  0.0  ?  ?  ?  ?  ?  .     97  HOH B   H2     1
+ATOM    354 O   O    . HOH  B ?    98 .   -11.4346    -6.8276    15.0351  0.0  0.0  ?  ?  ?  ?  ?  .     98  HOH B    O     1
+ATOM    355 H   H1   . HOH  B ?    98 .   -10.8740    -6.6002    14.2933  0.0  0.0  ?  ?  ?  ?  ?  .     98  HOH B   H1     1
+ATOM    356 H   H2   . HOH  B ?    98 .   -10.9216    -7.4597    15.5387  0.0  0.0  ?  ?  ?  ?  ?  .     98  HOH B   H2     1
+ATOM    357 O   O    . HOH  B ?    99 .   -11.2997    18.4992    25.7265  0.0  0.0  ?  ?  ?  ?  ?  .     99  HOH B    O     1
+ATOM    358 H   H1   . HOH  B ?    99 .   -10.9888    17.7225    25.2614  0.0  0.0  ?  ?  ?  ?  ?  .     99  HOH B   H1     1
+ATOM    359 H   H2   . HOH  B ?    99 .   -10.8326    19.2273    25.3169  0.0  0.0  ?  ?  ?  ?  ?  .     99  HOH B   H2     1
+ATOM    360 O   O    . HOH  B ?   100 .   -14.0316    14.4626    22.9902  0.0  0.0  ?  ?  ?  ?  ?  .    100  HOH B    O     1
+ATOM    361 H   H1   . HOH  B ?   100 .   -14.9844    14.5469    22.9536  0.0  0.0  ?  ?  ?  ?  ?  .    100  HOH B   H1     1
+ATOM    362 H   H2   . HOH  B ?   100 .   -13.7387    14.6622    22.1010  0.0  0.0  ?  ?  ?  ?  ?  .    100  HOH B   H2     1
+ATOM    363 O   O    . HOH  B ?   101 .   -16.4069    -3.1845    13.4628  0.0  0.0  ?  ?  ?  ?  ?  .    101  HOH B    O     1
+ATOM    364 H   H1   . HOH  B ?   101 .   -16.7703    -2.7666    14.2435  0.0  0.0  ?  ?  ?  ?  ?  .    101  HOH B   H1     1
+ATOM    365 H   H2   . HOH  B ?   101 .   -15.8102    -2.5317    13.0968  0.0  0.0  ?  ?  ?  ?  ?  .    101  HOH B   H2     1
+ATOM    366 O   O    . HOH  B ?   102 .    -0.7622    -3.2958    23.6961  0.0  0.0  ?  ?  ?  ?  ?  .    102  HOH B    O     1
+ATOM    367 H   H1   . HOH  B ?   102 .    -0.8170    -3.6581    24.5804  0.0  0.0  ?  ?  ?  ?  ?  .    102  HOH B   H1     1
+ATOM    368 H   H2   . HOH  B ?   102 .    -0.0634    -2.6436    23.7470  0.0  0.0  ?  ?  ?  ?  ?  .    102  HOH B   H2     1
+ATOM    369 O   O    . HOH  B ?   103 .   -16.4794    16.7735    20.8399  0.0  0.0  ?  ?  ?  ?  ?  .    103  HOH B    O     1
+ATOM    370 H   H1   . HOH  B ?   103 .   -16.6520    16.1191    20.1630  0.0  0.0  ?  ?  ?  ?  ?  .    103  HOH B   H1     1
+ATOM    371 H   H2   . HOH  B ?   103 .   -15.6944    17.2303    20.5374  0.0  0.0  ?  ?  ?  ?  ?  .    103  HOH B   H2     1
+ATOM    372 O   O    . HOH  B ?   104 .   -12.4170     4.2231     8.3817  0.0  0.0  ?  ?  ?  ?  ?  .    104  HOH B    O     1
+ATOM    373 H   H1   . HOH  B ?   104 .   -12.2633     3.6561     9.1374  0.0  0.0  ?  ?  ?  ?  ?  .    104  HOH B   H1     1
+ATOM    374 H   H2   . HOH  B ?   104 .   -11.5526     4.5713     8.1633  0.0  0.0  ?  ?  ?  ?  ?  .    104  HOH B   H2     1
+ATOM    375 O   O    . HOH  B ?   105 .   -10.1288    -8.8694    11.5158  0.0  0.0  ?  ?  ?  ?  ?  .    105  HOH B    O     1
+ATOM    376 H   H1   . HOH  B ?   105 .    -9.2218    -9.0690    11.7479  0.0  0.0  ?  ?  ?  ?  ?  .    105  HOH B   H1     1
+ATOM    377 H   H2   . HOH  B ?   105 .   -10.1419    -8.8905    10.5589  0.0  0.0  ?  ?  ?  ?  ?  .    105  HOH B   H2     1
+ATOM    378 O   O    . HOH  B ?   106 .   -11.5082     5.0092    22.8922  0.0  0.0  ?  ?  ?  ?  ?  .    106  HOH B    O     1
+ATOM    379 H   H1   . HOH  B ?   106 .   -11.8825     4.4732    23.5913  0.0  0.0  ?  ?  ?  ?  ?  .    106  HOH B   H1     1
+ATOM    380 H   H2   . HOH  B ?   106 .   -11.7696     4.5670    22.0846  0.0  0.0  ?  ?  ?  ?  ?  .    106  HOH B   H2     1
+ATOM    381 O   O    . HOH  B ?   107 .     4.9006     0.1938    29.8776  0.0  0.0  ?  ?  ?  ?  ?  .    107  HOH B    O     1
+ATOM    382 H   H1   . HOH  B ?   107 .     4.7244    -0.4442    30.5691  0.0  0.0  ?  ?  ?  ?  ?  .    107  HOH B   H1     1
+ATOM    383 H   H2   . HOH  B ?   107 .     4.0704     0.2739    29.4079  0.0  0.0  ?  ?  ?  ?  ?  .    107  HOH B   H2     1
+ATOM    384 O   O    . HOH  B ?   108 .    -6.9958    -4.0801    27.4059  0.0  0.0  ?  ?  ?  ?  ?  .    108  HOH B    O     1
+ATOM    385 H   H1   . HOH  B ?   108 .    -6.2536    -3.5340    27.1468  0.0  0.0  ?  ?  ?  ?  ?  .    108  HOH B   H1     1
+ATOM    386 H   H2   . HOH  B ?   108 .    -7.1088    -3.9041    28.3400  0.0  0.0  ?  ?  ?  ?  ?  .    108  HOH B   H2     1
+ATOM    387 O   O    . HOH  B ?   109 .    -6.1389    -2.0144    35.1175  0.0  0.0  ?  ?  ?  ?  ?  .    109  HOH B    O     1
+ATOM    388 H   H1   . HOH  B ?   109 .    -5.4368    -2.6650    35.1072  0.0  0.0  ?  ?  ?  ?  ?  .    109  HOH B   H1     1
+ATOM    389 H   H2   . HOH  B ?   109 .    -5.6908    -1.1760    35.0056  0.0  0.0  ?  ?  ?  ?  ?  .    109  HOH B   H2     1
+ATOM    390 O   O    . HOH  B ?   110 .    -4.2507    -4.1287    34.9941  0.0  0.0  ?  ?  ?  ?  ?  .    110  HOH B    O     1
+ATOM    391 H   H1   . HOH  B ?   110 .    -4.1195    -4.2150    35.9384  0.0  0.0  ?  ?  ?  ?  ?  .    110  HOH B   H1     1
+ATOM    392 H   H2   . HOH  B ?   110 .    -4.4948    -5.0078    34.7045  0.0  0.0  ?  ?  ?  ?  ?  .    110  HOH B   H2     1
+ATOM    393 O   O    . HOH  B ?   111 .    -0.9990     6.1183    13.5015  0.0  0.0  ?  ?  ?  ?  ?  .    111  HOH B    O     1
+ATOM    394 H   H1   . HOH  B ?   111 .    -0.8396     6.4755    12.6279  0.0  0.0  ?  ?  ?  ?  ?  .    111  HOH B   H1     1
+ATOM    395 H   H2   . HOH  B ?   111 .    -1.9518     6.0498    13.5626  0.0  0.0  ?  ?  ?  ?  ?  .    111  HOH B   H2     1
+ATOM    396 O   O    . HOH  B ?   112 .     3.9935     4.1695    15.4933  0.0  0.0  ?  ?  ?  ?  ?  .    112  HOH B    O     1
+ATOM    397 H   H1   . HOH  B ?   112 .     4.4527     3.6494    16.1527  0.0  0.0  ?  ?  ?  ?  ?  .    112  HOH B   H1     1
+ATOM    398 H   H2   . HOH  B ?   112 .     4.1534     3.7083    14.6699  0.0  0.0  ?  ?  ?  ?  ?  .    112  HOH B   H2     1
+ATOM    399 O   O    . HOH  B ?   113 .   -14.1098    -0.4583    19.3890  0.0  0.0  ?  ?  ?  ?  ?  .    113  HOH B    O     1
+ATOM    400 H   H1   . HOH  B ?   113 .   -14.4420    -0.3620    20.2815  0.0  0.0  ?  ?  ?  ?  ?  .    113  HOH B   H1     1
+ATOM    401 H   H2   . HOH  B ?   113 .   -13.3381     0.1072    19.3578  0.0  0.0  ?  ?  ?  ?  ?  .    113  HOH B   H2     1
+ATOM    402 O   O    . HOH  B ?   114 .     8.9061    -9.5607    20.2315  0.0  0.0  ?  ?  ?  ?  ?  .    114  HOH B    O     1
+ATOM    403 H   H1   . HOH  B ?   114 .     8.9014    -9.3083    21.1548  0.0  0.0  ?  ?  ?  ?  ?  .    114  HOH B   H1     1
+ATOM    404 H   H2   . HOH  B ?   114 .     9.2265    -8.7844    19.7721  0.0  0.0  ?  ?  ?  ?  ?  .    114  HOH B   H2     1
+ATOM    405 O   O    . HOH  B ?   115 .    -5.1600    -3.9238    20.9251  0.0  0.0  ?  ?  ?  ?  ?  .    115  HOH B    O     1
+ATOM    406 H   H1   . HOH  B ?   115 .    -5.1132    -4.5761    20.2262  0.0  0.0  ?  ?  ?  ?  ?  .    115  HOH B   H1     1
+ATOM    407 H   H2   . HOH  B ?   115 .    -4.3646    -3.4018    20.8199  0.0  0.0  ?  ?  ?  ?  ?  .    115  HOH B   H2     1
+ATOM    408 O   O    . HOH  B ?   116 .    -5.1362    16.2529    18.1238  0.0  0.0  ?  ?  ?  ?  ?  .    116  HOH B    O     1
+ATOM    409 H   H1   . HOH  B ?   116 .    -4.9016    17.1076    18.4853  0.0  0.0  ?  ?  ?  ?  ?  .    116  HOH B   H1     1
+ATOM    410 H   H2   . HOH  B ?   116 .    -6.0205    16.3732    17.7777  0.0  0.0  ?  ?  ?  ?  ?  .    116  HOH B   H2     1
+ATOM    411 O   O    . HOH  B ?   117 .   -19.5321     6.5597    37.1359  0.0  0.0  ?  ?  ?  ?  ?  .    117  HOH B    O     1
+ATOM    412 H   H1   . HOH  B ?   117 .   -18.9010     6.4745    37.8505  0.0  0.0  ?  ?  ?  ?  ?  .    117  HOH B   H1     1
+ATOM    413 H   H2   . HOH  B ?   117 .   -19.0151     6.4239    36.3418  0.0  0.0  ?  ?  ?  ?  ?  .    117  HOH B   H2     1
+ATOM    414 O   O    . HOH  B ?   118 .   -17.1560     1.6982    18.9043  0.0  0.0  ?  ?  ?  ?  ?  .    118  HOH B    O     1
+ATOM    415 H   H1   . HOH  B ?   118 .   -16.5496     1.7293    19.6443  0.0  0.0  ?  ?  ?  ?  ?  .    118  HOH B   H1     1
+ATOM    416 H   H2   . HOH  B ?   118 .   -17.3033     2.6160    18.6760  0.0  0.0  ?  ?  ?  ?  ?  .    118  HOH B   H2     1
+ATOM    417 O   O    . HOH  B ?   119 .   -15.9310    -0.2567    17.3054  0.0  0.0  ?  ?  ?  ?  ?  .    119  HOH B    O     1
+ATOM    418 H   H1   . HOH  B ?   119 .   -16.4487     0.4302    17.7254  0.0  0.0  ?  ?  ?  ?  ?  .    119  HOH B   H1     1
+ATOM    419 H   H2   . HOH  B ?   119 .   -15.2282    -0.4423    17.9282  0.0  0.0  ?  ?  ?  ?  ?  .    119  HOH B   H2     1
+ATOM    420 O   O    . HOH  B ?   120 .   -19.1543    -9.8159    17.4615  0.0  0.0  ?  ?  ?  ?  ?  .    120  HOH B    O     1
+ATOM    421 H   H1   . HOH  B ?   120 .   -19.5826    -9.2479    16.8211  0.0  0.0  ?  ?  ?  ?  ?  .    120  HOH B   H1     1
+ATOM    422 H   H2   . HOH  B ?   120 .   -19.8645   -10.3428    17.8278  0.0  0.0  ?  ?  ?  ?  ?  .    120  HOH B   H2     1
+ATOM    423 O   O    . HOH  B ?   121 .   -16.8096     4.5333    18.9208  0.0  0.0  ?  ?  ?  ?  ?  .    121  HOH B    O     1
+ATOM    424 H   H1   . HOH  B ?   121 .   -16.7402     4.6290    19.8707  0.0  0.0  ?  ?  ?  ?  ?  .    121  HOH B   H1     1
+ATOM    425 H   H2   . HOH  B ?   121 .   -17.2992     5.3052    18.6370  0.0  0.0  ?  ?  ?  ?  ?  .    121  HOH B   H2     1
+ATOM    426 O   O    . HOH  B ?   122 .    -4.6327     0.3484    34.5374  0.0  0.0  ?  ?  ?  ?  ?  .    122  HOH B    O     1
+ATOM    427 H   H1   . HOH  B ?   122 .    -3.8611     0.0013    34.0897  0.0  0.0  ?  ?  ?  ?  ?  .    122  HOH B   H1     1
+ATOM    428 H   H2   . HOH  B ?   122 .    -4.3709     1.2238    34.8229  0.0  0.0  ?  ?  ?  ?  ?  .    122  HOH B   H2     1
+ATOM    429 O   O    . HOH  B ?   123 .   -10.7693     5.2552    11.1290  0.0  0.0  ?  ?  ?  ?  ?  .    123  HOH B    O     1
+ATOM    430 H   H1   . HOH  B ?   123 .   -10.1988     5.3789    11.8876  0.0  0.0  ?  ?  ?  ?  ?  .    123  HOH B   H1     1
+ATOM    431 H   H2   . HOH  B ?   123 .   -10.5348     5.9671    10.5337  0.0  0.0  ?  ?  ?  ?  ?  .    123  HOH B   H2     1
+ATOM    432 O   O    . HOH  B ?   124 .   -11.9299     6.5411    25.4395  0.0  0.0  ?  ?  ?  ?  ?  .    124  HOH B    O     1
+ATOM    433 H   H1   . HOH  B ?   124 .   -12.5551     5.9262    25.8230  0.0  0.0  ?  ?  ?  ?  ?  .    124  HOH B   H1     1
+ATOM    434 H   H2   . HOH  B ?   124 .   -11.7685     6.2015    24.5592  0.0  0.0  ?  ?  ?  ?  ?  .    124  HOH B   H2     1
+ATOM    435 O   O    . HOH  B ?   125 .   -10.9815   -10.3715    20.8147  0.0  0.0  ?  ?  ?  ?  ?  .    125  HOH B    O     1
+ATOM    436 H   H1   . HOH  B ?   125 .   -10.7066    -9.7192    20.1704  0.0  0.0  ?  ?  ?  ?  ?  .    125  HOH B   H1     1
+ATOM    437 H   H2   . HOH  B ?   125 .   -10.4123   -10.2186    21.5689  0.0  0.0  ?  ?  ?  ?  ?  .    125  HOH B   H2     1
+ATOM    438 O   O    . HOH  B ?   126 .    -7.5126    12.8095     9.8256  0.0  0.0  ?  ?  ?  ?  ?  .    126  HOH B    O     1
+ATOM    439 H   H1   . HOH  B ?   126 .    -8.0356    12.2064     9.2974  0.0  0.0  ?  ?  ?  ?  ?  .    126  HOH B   H1     1
+ATOM    440 H   H2   . HOH  B ?   126 .    -6.6114    12.5071     9.7134  0.0  0.0  ?  ?  ?  ?  ?  .    126  HOH B   H2     1
+ATOM    441 O   O    . HOH  B ?   127 .   -16.3029    17.3399    13.0238  0.0  0.0  ?  ?  ?  ?  ?  .    127  HOH B    O     1
+ATOM    442 H   H1   . HOH  B ?   127 .   -16.4121    18.1108    12.4670  0.0  0.0  ?  ?  ?  ?  ?  .    127  HOH B   H1     1
+ATOM    443 H   H2   . HOH  B ?   127 .   -15.5971    17.5765    13.6256  0.0  0.0  ?  ?  ?  ?  ?  .    127  HOH B   H2     1
+ATOM    444 O   O    . HOH  B ?   128 .   -17.9400    11.0010    24.0472  0.0  0.0  ?  ?  ?  ?  ?  .    128  HOH B    O     1
+ATOM    445 H   H1   . HOH  B ?   128 .   -17.1050    10.7117    23.6793  0.0  0.0  ?  ?  ?  ?  ?  .    128  HOH B   H1     1
+ATOM    446 H   H2   . HOH  B ?   128 .   -17.6966    11.6019    24.7514  0.0  0.0  ?  ?  ?  ?  ?  .    128  HOH B   H2     1
+ATOM    447 O   O    . HOH  B ?   129 .    -1.2561    -2.3082    13.4249  0.0  0.0  ?  ?  ?  ?  ?  .    129  HOH B    O     1
+ATOM    448 H   H1   . HOH  B ?   129 .    -0.3522    -2.0512    13.6071  0.0  0.0  ?  ?  ?  ?  ?  .    129  HOH B   H1     1
+ATOM    449 H   H2   . HOH  B ?   129 .    -1.2173    -3.2579    13.3115  0.0  0.0  ?  ?  ?  ?  ?  .    129  HOH B   H2     1
+ATOM    450 O   O    . HOH  B ?   130 .   -13.5365     5.8552    11.4599  0.0  0.0  ?  ?  ?  ?  ?  .    130  HOH B    O     1
+ATOM    451 H   H1   . HOH  B ?   130 .   -12.6227     5.5880    11.3604  0.0  0.0  ?  ?  ?  ?  ?  .    130  HOH B   H1     1
+ATOM    452 H   H2   . HOH  B ?   130 .   -14.0077     5.0396    11.6304  0.0  0.0  ?  ?  ?  ?  ?  .    130  HOH B   H2     1
+ATOM    453 O   O    . HOH  B ?   131 .    -4.4717    -0.7611    10.9552  0.0  0.0  ?  ?  ?  ?  ?  .    131  HOH B    O     1
+ATOM    454 H   H1   . HOH  B ?   131 .    -3.5512    -0.8602    11.1983  0.0  0.0  ?  ?  ?  ?  ?  .    131  HOH B   H1     1
+ATOM    455 H   H2   . HOH  B ?   131 .    -4.7441     0.0551    11.3744  0.0  0.0  ?  ?  ?  ?  ?  .    131  HOH B   H2     1
+ATOM    456 O   O    . HOH  B ?   132 .   -13.5913    -1.6128    23.8489  0.0  0.0  ?  ?  ?  ?  ?  .    132  HOH B    O     1
+ATOM    457 H   H1   . HOH  B ?   132 .   -12.6675    -1.8575    23.7941  0.0  0.0  ?  ?  ?  ?  ?  .    132  HOH B   H1     1
+ATOM    458 H   H2   . HOH  B ?   132 .   -14.0015    -2.3306    24.3313  0.0  0.0  ?  ?  ?  ?  ?  .    132  HOH B   H2     1
+ATOM    459 O   O    . HOH  B ?   133 .   -11.3738     8.9231    28.3000  0.0  0.0  ?  ?  ?  ?  ?  .    133  HOH B    O     1
+ATOM    460 H   H1   . HOH  B ?   133 .   -10.7361     8.2136    28.2212  0.0  0.0  ?  ?  ?  ?  ?  .    133  HOH B   H1     1
+ATOM    461 H   H2   . HOH  B ?   133 .   -11.0894     9.4172    29.0688  0.0  0.0  ?  ?  ?  ?  ?  .    133  HOH B   H2     1
+ATOM    462 O   O    . HOH  B ?   134 .   -11.3928     9.5965     8.4573  0.0  0.0  ?  ?  ?  ?  ?  .    134  HOH B    O     1
+ATOM    463 H   H1   . HOH  B ?   134 .   -11.9547     9.1611     9.0982  0.0  0.0  ?  ?  ?  ?  ?  .    134  HOH B   H1     1
+ATOM    464 H   H2   . HOH  B ?   134 .   -11.9346    10.3016     8.1029  0.0  0.0  ?  ?  ?  ?  ?  .    134  HOH B   H2     1
+ATOM    465 O   O    . HOH  B ?   135 .    -5.5876   -10.7732    11.6468  0.0  0.0  ?  ?  ?  ?  ?  .    135  HOH B    O     1
+ATOM    466 H   H1   . HOH  B ?   135 .    -4.6871   -10.9489    11.3741  0.0  0.0  ?  ?  ?  ?  ?  .    135  HOH B   H1     1
+ATOM    467 H   H2   . HOH  B ?   135 .    -6.0963   -10.8164    10.8371  0.0  0.0  ?  ?  ?  ?  ?  .    135  HOH B   H2     1
+ATOM    468 O   O    . HOH  B ?   136 .   -12.1873     6.1319    16.8044  0.0  0.0  ?  ?  ?  ?  ?  .    136  HOH B    O     1
+ATOM    469 H   H1   . HOH  B ?   136 .   -12.0435     7.0764    16.7456  0.0  0.0  ?  ?  ?  ?  ?  .    136  HOH B   H1     1
+ATOM    470 H   H2   . HOH  B ?   136 .   -12.4239     5.9818    17.7197  0.0  0.0  ?  ?  ?  ?  ?  .    136  HOH B   H2     1
+ATOM    471 O   O    . HOH  B ?   137 .    -8.5134    -2.5742     6.7192  0.0  0.0  ?  ?  ?  ?  ?  .    137  HOH B    O     1
+ATOM    472 H   H1   . HOH  B ?   137 .    -8.9542    -1.7334     6.8414  0.0  0.0  ?  ?  ?  ?  ?  .    137  HOH B   H1     1
+ATOM    473 H   H2   . HOH  B ?   137 .    -7.6232    -2.3422     6.4544  0.0  0.0  ?  ?  ?  ?  ?  .    137  HOH B   H2     1
+ATOM    474 O   O    . HOH  B ?   138 .    -6.2216     9.9778    26.1051  0.0  0.0  ?  ?  ?  ?  ?  .    138  HOH B    O     1
+ATOM    475 H   H1   . HOH  B ?   138 .    -6.7170     9.4553    26.7358  0.0  0.0  ?  ?  ?  ?  ?  .    138  HOH B   H1     1
+ATOM    476 H   H2   . HOH  B ?   138 .    -6.7904    10.0297    25.3371  0.0  0.0  ?  ?  ?  ?  ?  .    138  HOH B   H2     1
+ATOM    477 O   O    . HOH  B ?   139 .   -11.9514     3.3999    17.3778  0.0  0.0  ?  ?  ?  ?  ?  .    139  HOH B    O     1
+ATOM    478 H   H1   . HOH  B ?   139 .   -12.8353     3.2643    17.7190  0.0  0.0  ?  ?  ?  ?  ?  .    139  HOH B   H1     1
+ATOM    479 H   H2   . HOH  B ?   139 .   -11.9747     4.2758    16.9923  0.0  0.0  ?  ?  ?  ?  ?  .    139  HOH B   H2     1
+ATOM    480 O   O    . HOH  B ?   140 .     5.2649     4.1309    22.3371  0.0  0.0  ?  ?  ?  ?  ?  .    140  HOH B    O     1
+ATOM    481 H   H1   . HOH  B ?   140 .     6.0027     4.1619    21.7280  0.0  0.0  ?  ?  ?  ?  ?  .    140  HOH B   H1     1
+ATOM    482 H   H2   . HOH  B ?   140 .     5.5731     3.5841    23.0598  0.0  0.0  ?  ?  ?  ?  ?  .    140  HOH B   H2     1
+ATOM    483 O   O    . HOH  B ?   141 .    -5.7223    -6.0089    13.9482  0.0  0.0  ?  ?  ?  ?  ?  .    141  HOH B    O     1
+ATOM    484 H   H1   . HOH  B ?   141 .    -5.1885    -6.7788    13.7520  0.0  0.0  ?  ?  ?  ?  ?  .    141  HOH B   H1     1
+ATOM    485 H   H2   . HOH  B ?   141 .    -5.4110    -5.7128    14.8036  0.0  0.0  ?  ?  ?  ?  ?  .    141  HOH B   H2     1
+ATOM    486 O   O    . HOH  B ?   142 .    -5.2701     7.4355    35.1259  0.0  0.0  ?  ?  ?  ?  ?  .    142  HOH B    O     1
+ATOM    487 H   H1   . HOH  B ?   142 .    -5.4199     8.3804    35.0933  0.0  0.0  ?  ?  ?  ?  ?  .    142  HOH B   H1     1
+ATOM    488 H   H2   . HOH  B ?   142 .    -4.3772     7.3454    35.4588  0.0  0.0  ?  ?  ?  ?  ?  .    142  HOH B   H2     1
+ATOM    489 O   O    . HOH  B ?   143 .   -12.3619     1.5855    34.5282  0.0  0.0  ?  ?  ?  ?  ?  .    143  HOH B    O     1
+ATOM    490 H   H1   . HOH  B ?   143 .   -12.1519     0.9117    35.1749  0.0  0.0  ?  ?  ?  ?  ?  .    143  HOH B   H1     1
+ATOM    491 H   H2   . HOH  B ?   143 .   -11.6832     2.2502    34.6452  0.0  0.0  ?  ?  ?  ?  ?  .    143  HOH B   H2     1
+ATOM    492 O   O    . HOH  B ?   144 .    -2.5762     7.3115    35.8785  0.0  0.0  ?  ?  ?  ?  ?  .    144  HOH B    O     1
+ATOM    493 H   H1   . HOH  B ?   144 .    -2.0015     6.6173    35.5560  0.0  0.0  ?  ?  ?  ?  ?  .    144  HOH B   H1     1
+ATOM    494 H   H2   . HOH  B ?   144 .    -1.9920     8.0535    36.0346  0.0  0.0  ?  ?  ?  ?  ?  .    144  HOH B   H2     1
+ATOM    495 O   O    . HOH  B ?   145 .     7.1501     1.8508    19.0159  0.0  0.0  ?  ?  ?  ?  ?  .    145  HOH B    O     1
+ATOM    496 H   H1   . HOH  B ?   145 .     6.7226     0.9944    19.0082  0.0  0.0  ?  ?  ?  ?  ?  .    145  HOH B   H1     1
+ATOM    497 H   H2   . HOH  B ?   145 .     8.0695     1.6617    18.8283  0.0  0.0  ?  ?  ?  ?  ?  .    145  HOH B   H2     1
+ATOM    498 O   O    . HOH  B ?   146 .    -1.0160     0.2509    16.8406  0.0  0.0  ?  ?  ?  ?  ?  .    146  HOH B    O     1
+ATOM    499 H   H1   . HOH  B ?   146 .    -0.1779     0.6318    16.5783  0.0  0.0  ?  ?  ?  ?  ?  .    146  HOH B   H1     1
+ATOM    500 H   H2   . HOH  B ?   146 .    -1.6414     0.5792    16.1946  0.0  0.0  ?  ?  ?  ?  ?  .    146  HOH B   H2     1
+ATOM    501 O   O    . HOH  B ?   147 .    -6.8065     1.4459    13.8845  0.0  0.0  ?  ?  ?  ?  ?  .    147  HOH B    O     1
+ATOM    502 H   H1   . HOH  B ?   147 .    -7.4985     1.7316    14.4810  0.0  0.0  ?  ?  ?  ?  ?  .    147  HOH B   H1     1
+ATOM    503 H   H2   . HOH  B ?   147 .    -6.9269     0.4990    13.8133  0.0  0.0  ?  ?  ?  ?  ?  .    147  HOH B   H2     1
+ATOM    504 O   O    . HOH  B ?   148 .   -17.0251   -11.4279    16.9106  0.0  0.0  ?  ?  ?  ?  ?  .    148  HOH B    O     1
+ATOM    505 H   H1   . HOH  B ?   148 .   -16.2568   -10.9149    16.6597  0.0  0.0  ?  ?  ?  ?  ?  .    148  HOH B   H1     1
+ATOM    506 H   H2   . HOH  B ?   148 .   -17.7527   -10.8075    16.8666  0.0  0.0  ?  ?  ?  ?  ?  .    148  HOH B   H2     1
+ATOM    507 O   O    . HOH  B ?   149 .   -16.9861     4.3519    15.0453  0.0  0.0  ?  ?  ?  ?  ?  .    149  HOH B    O     1
+ATOM    508 H   H1   . HOH  B ?   149 .   -16.9921     3.9238    14.1892  0.0  0.0  ?  ?  ?  ?  ?  .    149  HOH B   H1     1
+ATOM    509 H   H2   . HOH  B ?   149 .   -17.8893     4.2828    15.3545  0.0  0.0  ?  ?  ?  ?  ?  .    149  HOH B   H2     1
+ATOM    510 O   O    . HOH  B ?   150 .    -6.8623    -1.9239    21.7665  0.0  0.0  ?  ?  ?  ?  ?  .    150  HOH B    O     1
+ATOM    511 H   H1   . HOH  B ?   150 .    -6.7333    -1.2420    21.1074  0.0  0.0  ?  ?  ?  ?  ?  .    150  HOH B   H1     1
+ATOM    512 H   H2   . HOH  B ?   150 .    -6.3686    -2.6742    21.4355  0.0  0.0  ?  ?  ?  ?  ?  .    150  HOH B   H2     1
+ATOM    513 O   O    . HOH  B ?   151 .     9.0203    -3.7758    21.5689  0.0  0.0  ?  ?  ?  ?  ?  .    151  HOH B    O     1
+ATOM    514 H   H1   . HOH  B ?   151 .     8.4321    -4.0835    20.8793  0.0  0.0  ?  ?  ?  ?  ?  .    151  HOH B   H1     1
+ATOM    515 H   H2   . HOH  B ?   151 .     8.6341    -2.9510    21.8634  0.0  0.0  ?  ?  ?  ?  ?  .    151  HOH B   H2     1
+ATOM    516 O   O    . HOH  B ?   152 .   -13.5256     0.5157    27.9631  0.0  0.0  ?  ?  ?  ?  ?  .    152  HOH B    O     1
+ATOM    517 H   H1   . HOH  B ?   152 .   -13.9276     0.5845    27.0972  0.0  0.0  ?  ?  ?  ?  ?  .    152  HOH B   H1     1
+ATOM    518 H   H2   . HOH  B ?   152 .   -12.6613     0.9136    27.8587  0.0  0.0  ?  ?  ?  ?  ?  .    152  HOH B   H2     1
+ATOM    519 O   O    . HOH  B ?   153 .   -17.6232    -8.0582    22.3931  0.0  0.0  ?  ?  ?  ?  ?  .    153  HOH B    O     1
+ATOM    520 H   H1   . HOH  B ?   153 .   -17.8345    -8.3608    21.5099  0.0  0.0  ?  ?  ?  ?  ?  .    153  HOH B   H1     1
+ATOM    521 H   H2   . HOH  B ?   153 .   -16.8259    -7.5396    22.2848  0.0  0.0  ?  ?  ?  ?  ?  .    153  HOH B   H2     1
+ATOM    522 O   O    . HOH  B ?   154 .     0.0033   -10.6133    20.2948  0.0  0.0  ?  ?  ?  ?  ?  .    154  HOH B    O     1
+ATOM    523 H   H1   . HOH  B ?   154 .     0.8950   -10.9441    20.4027  0.0  0.0  ?  ?  ?  ?  ?  .    154  HOH B   H1     1
+ATOM    524 H   H2   . HOH  B ?   154 .    -0.0024    -9.7802    20.7662  0.0  0.0  ?  ?  ?  ?  ?  .    154  HOH B   H2     1
+ATOM    525 O   O    . HOH  B ?   155 .    -7.8980     7.1374    11.3037  0.0  0.0  ?  ?  ?  ?  ?  .    155  HOH B    O     1
+ATOM    526 H   H1   . HOH  B ?   155 .    -8.2322     6.6976    12.0855  0.0  0.0  ?  ?  ?  ?  ?  .    155  HOH B   H1     1
+ATOM    527 H   H2   . HOH  B ?   155 .    -6.9472     7.0452    11.3645  0.0  0.0  ?  ?  ?  ?  ?  .    155  HOH B   H2     1
+ATOM    528 O   O    . HOH  B ?   156 .    -8.6854     2.0907    15.7628  0.0  0.0  ?  ?  ?  ?  ?  .    156  HOH B    O     1
+ATOM    529 H   H1   . HOH  B ?   156 .    -8.5372     1.5306    16.5248  0.0  0.0  ?  ?  ?  ?  ?  .    156  HOH B   H1     1
+ATOM    530 H   H2   . HOH  B ?   156 .    -8.8207     2.9643    16.1298  0.0  0.0  ?  ?  ?  ?  ?  .    156  HOH B   H2     1
+ATOM    531 O   O    . HOH  B ?   157 .   -14.7099     5.7625     8.1920  0.0  0.0  ?  ?  ?  ?  ?  .    157  HOH B    O     1
+ATOM    532 H   H1   . HOH  B ?   157 .   -13.8534     5.3722     8.3656  0.0  0.0  ?  ?  ?  ?  ?  .    157  HOH B   H1     1
+ATOM    533 H   H2   . HOH  B ?   157 .   -14.5634     6.3390     7.4420  0.0  0.0  ?  ?  ?  ?  ?  .    157  HOH B   H2     1
+ATOM    534 O   O    . HOH  B ?   158 .   -14.8198    -9.6580    16.6903  0.0  0.0  ?  ?  ?  ?  ?  .    158  HOH B    O     1
+ATOM    535 H   H1   . HOH  B ?   158 .   -13.9349    -9.9384    16.4569  0.0  0.0  ?  ?  ?  ?  ?  .    158  HOH B   H1     1
+ATOM    536 H   H2   . HOH  B ?   158 .   -14.7279    -9.2751    17.5628  0.0  0.0  ?  ?  ?  ?  ?  .    158  HOH B   H2     1
+ATOM    537 O   O    . HOH  B ?   159 .    -6.6016    -2.9702    16.5094  0.0  0.0  ?  ?  ?  ?  ?  .    159  HOH B    O     1
+ATOM    538 H   H1   . HOH  B ?   159 .    -7.3012    -2.9576    15.8562  0.0  0.0  ?  ?  ?  ?  ?  .    159  HOH B   H1     1
+ATOM    539 H   H2   . HOH  B ?   159 .    -6.0561    -3.7170    16.2625  0.0  0.0  ?  ?  ?  ?  ?  .    159  HOH B   H2     1
+ATOM    540 O   O    . HOH  B ?   160 .    -1.3259    -5.5649     6.9258  0.0  0.0  ?  ?  ?  ?  ?  .    160  HOH B    O     1
+ATOM    541 H   H1   . HOH  B ?   160 .    -2.1925    -5.2288     7.1540  0.0  0.0  ?  ?  ?  ?  ?  .    160  HOH B   H1     1
+ATOM    542 H   H2   . HOH  B ?   160 .    -0.7160    -4.9890     7.3868  0.0  0.0  ?  ?  ?  ?  ?  .    160  HOH B   H2     1
+ATOM    543 O   O    . HOH  B ?   161 .   -13.0723     0.2793    10.8351  0.0  0.0  ?  ?  ?  ?  ?  .    161  HOH B    O     1
+ATOM    544 H   H1   . HOH  B ?   161 .   -13.7740     0.3978    10.1950  0.0  0.0  ?  ?  ?  ?  ?  .    161  HOH B   H1     1
+ATOM    545 H   H2   . HOH  B ?   161 .   -12.5935     1.1081    10.8225  0.0  0.0  ?  ?  ?  ?  ?  .    161  HOH B   H2     1
+ATOM    546 O   O    . HOH  B ?   162 .    -4.6377    -1.1910    17.1468  0.0  0.0  ?  ?  ?  ?  ?  .    162  HOH B    O     1
+ATOM    547 H   H1   . HOH  B ?   162 .    -5.3516    -1.8045    16.9728  0.0  0.0  ?  ?  ?  ?  ?  .    162  HOH B   H1     1
+ATOM    548 H   H2   . HOH  B ?   162 .    -4.1728    -1.1211    16.3130  0.0  0.0  ?  ?  ?  ?  ?  .    162  HOH B   H2     1
+ATOM    549 O   O    . HOH  B ?   163 .    -8.3433     0.1240     9.5514  0.0  0.0  ?  ?  ?  ?  ?  .    163  HOH B    O     1
+ATOM    550 H   H1   . HOH  B ?   163 .    -8.8379     0.1476    10.3705  0.0  0.0  ?  ?  ?  ?  ?  .    163  HOH B   H1     1
+ATOM    551 H   H2   . HOH  B ?   163 .    -7.7741    -0.6409     9.6367  0.0  0.0  ?  ?  ?  ?  ?  .    163  HOH B   H2     1
+ATOM    552 O   O    . HOH  B ?   164 .    -9.8463     6.2281    19.2819  0.0  0.0  ?  ?  ?  ?  ?  .    164  HOH B    O     1
+ATOM    553 H   H1   . HOH  B ?   164 .   -10.7885     6.0647    19.3247  0.0  0.0  ?  ?  ?  ?  ?  .    164  HOH B   H1     1
+ATOM    554 H   H2   . HOH  B ?   164 .    -9.5949     6.4209    20.1851  0.0  0.0  ?  ?  ?  ?  ?  .    164  HOH B   H2     1
+ATOM    555 O   O    . HOH  B ?   165 .   -13.4391    -6.9046    13.1868  0.0  0.0  ?  ?  ?  ?  ?  .    165  HOH B    O     1
+ATOM    556 H   H1   . HOH  B ?   165 .   -12.8877    -6.8200    13.9646  0.0  0.0  ?  ?  ?  ?  ?  .    165  HOH B   H1     1
+ATOM    557 H   H2   . HOH  B ?   165 .   -13.4390    -6.0306    12.7964  0.0  0.0  ?  ?  ?  ?  ?  .    165  HOH B   H2     1
+ATOM    558 O   O    . HOH  B ?   166 .    -1.7717    -1.0313    31.0078  0.0  0.0  ?  ?  ?  ?  ?  .    166  HOH B    O     1
+ATOM    559 H   H1   . HOH  B ?   166 .    -2.1945    -1.8826    30.8945  0.0  0.0  ?  ?  ?  ?  ?  .    166  HOH B   H1     1
+ATOM    560 H   H2   . HOH  B ?   166 .    -1.0090    -1.0634    30.4303  0.0  0.0  ?  ?  ?  ?  ?  .    166  HOH B   H2     1
+ATOM    561 O   O    . HOH  B ?   167 .     0.1828     4.6602     7.8866  0.0  0.0  ?  ?  ?  ?  ?  .    167  HOH B    O     1
+ATOM    562 H   H1   . HOH  B ?   167 .     0.4913     5.5298     8.1415  0.0  0.0  ?  ?  ?  ?  ?  .    167  HOH B   H1     1
+ATOM    563 H   H2   . HOH  B ?   167 .    -0.4884     4.4444     8.5340  0.0  0.0  ?  ?  ?  ?  ?  .    167  HOH B   H2     1
+ATOM    564 O   O    . HOH  B ?   168 .     6.3636     2.3399    24.1937  0.0  0.0  ?  ?  ?  ?  ?  .    168  HOH B    O     1
+ATOM    565 H   H1   . HOH  B ?   168 .     6.7509     1.9601    24.9824  0.0  0.0  ?  ?  ?  ?  ?  .    168  HOH B   H1     1
+ATOM    566 H   H2   . HOH  B ?   168 .     5.7029     1.7035    23.9204  0.0  0.0  ?  ?  ?  ?  ?  .    168  HOH B   H2     1
+ATOM    567 O   O    . HOH  B ?   169 .     8.5528     1.1884    16.1026  0.0  0.0  ?  ?  ?  ?  ?  .    169  HOH B    O     1
+ATOM    568 H   H1   . HOH  B ?   169 .     8.9842     1.0580    16.9471  0.0  0.0  ?  ?  ?  ?  ?  .    169  HOH B   H1     1
+ATOM    569 H   H2   . HOH  B ?   169 .     9.1088     1.8181    15.6438  0.0  0.0  ?  ?  ?  ?  ?  .    169  HOH B   H2     1
+ATOM    570 O   O    . HOH  B ?   170 .    -4.5042    15.5135    15.4021  0.0  0.0  ?  ?  ?  ?  ?  .    170  HOH B    O     1
+ATOM    571 H   H1   . HOH  B ?   170 .    -4.5861    15.7288    16.3311  0.0  0.0  ?  ?  ?  ?  ?  .    170  HOH B   H1     1
+ATOM    572 H   H2   . HOH  B ?   170 .    -4.5215    14.5568    15.3750  0.0  0.0  ?  ?  ?  ?  ?  .    170  HOH B   H2     1
+ATOM    573 O   O    . HOH  B ?   171 .   -13.5206    -2.9107    16.4757  0.0  0.0  ?  ?  ?  ?  ?  .    171  HOH B    O     1
+ATOM    574 H   H1   . HOH  B ?   171 .   -13.9398    -2.9591    17.3349  0.0  0.0  ?  ?  ?  ?  ?  .    171  HOH B   H1     1
+ATOM    575 H   H2   . HOH  B ?   171 .   -13.9790    -3.5645    15.9479  0.0  0.0  ?  ?  ?  ?  ?  .    171  HOH B   H2     1
+ATOM    576 O   O    . HOH  B ?   172 .    -1.6796    -0.7333    11.2491  0.0  0.0  ?  ?  ?  ?  ?  .    172  HOH B    O     1
+ATOM    577 H   H1   . HOH  B ?   172 .    -1.3211     0.0317    11.6990  0.0  0.0  ?  ?  ?  ?  ?  .    172  HOH B   H1     1
+ATOM    578 H   H2   . HOH  B ?   172 .    -1.5823    -1.4488    11.8775  0.0  0.0  ?  ?  ?  ?  ?  .    172  HOH B   H2     1
+ATOM    579 O   O    . HOH  B ?   173 .    -6.4109    -0.8155    19.2823  0.0  0.0  ?  ?  ?  ?  ?  .    173  HOH B    O     1
+ATOM    580 H   H1   . HOH  B ?   173 .    -5.7361    -0.8324    18.6037  0.0  0.0  ?  ?  ?  ?  ?  .    173  HOH B   H1     1
+ATOM    581 H   H2   . HOH  B ?   173 .    -6.9089    -1.6215    19.1457  0.0  0.0  ?  ?  ?  ?  ?  .    173  HOH B   H2     1
+ATOM    582 O   O    . HOH  B ?   174 .   -14.5575     9.1275    16.4533  0.0  0.0  ?  ?  ?  ?  ?  .    174  HOH B    O     1
+ATOM    583 H   H1   . HOH  B ?   174 .   -15.2285     9.7284    16.7773  0.0  0.0  ?  ?  ?  ?  ?  .    174  HOH B   H1     1
+ATOM    584 H   H2   . HOH  B ?   174 .   -15.0442     8.3515    16.1755  0.0  0.0  ?  ?  ?  ?  ?  .    174  HOH B   H2     1
+ATOM    585 O   O    . HOH  B ?   175 .    -9.5783    -5.4672    17.3582  0.0  0.0  ?  ?  ?  ?  ?  .    175  HOH B    O     1
+ATOM    586 H   H1   . HOH  B ?   175 .    -9.1769    -5.6452    16.5077  0.0  0.0  ?  ?  ?  ?  ?  .    175  HOH B   H1     1
+ATOM    587 H   H2   . HOH  B ?   175 .    -8.8895    -5.6609    17.9940  0.0  0.0  ?  ?  ?  ?  ?  .    175  HOH B   H2     1
+ATOM    588 O   O    . HOH  B ?   176 .   -12.4511    11.3041    18.8131  0.0  0.0  ?  ?  ?  ?  ?  .    176  HOH B    O     1
+ATOM    589 H   H1   . HOH  B ?   176 .   -11.8355    11.9627    18.4916  0.0  0.0  ?  ?  ?  ?  ?  .    176  HOH B   H1     1
+ATOM    590 H   H2   . HOH  B ?   176 .   -13.2632    11.7879    18.9638  0.0  0.0  ?  ?  ?  ?  ?  .    176  HOH B   H2     1
+ATOM    591 O   O    . HOH  B ?   177 .   -11.8924     2.8107    10.9852  0.0  0.0  ?  ?  ?  ?  ?  .    177  HOH B    O     1
+ATOM    592 H   H1   . HOH  B ?   177 .   -11.3511     3.5999    10.9634  0.0  0.0  ?  ?  ?  ?  ?  .    177  HOH B   H1     1
+ATOM    593 H   H2   . HOH  B ?   177 .   -12.1145     2.6976    11.9093  0.0  0.0  ?  ?  ?  ?  ?  .    177  HOH B   H2     1
+ATOM    594 O   O    . HOH  B ?   178 .   -11.9776     8.9390    17.3146  0.0  0.0  ?  ?  ?  ?  ?  .    178  HOH B    O     1
+ATOM    595 H   H1   . HOH  B ?   178 .   -12.8650     8.9098    16.9568  0.0  0.0  ?  ?  ?  ?  ?  .    178  HOH B   H1     1
+ATOM    596 H   H2   . HOH  B ?   178 .   -11.9855     9.6845    17.9150  0.0  0.0  ?  ?  ?  ?  ?  .    178  HOH B   H2     1
+ATOM    597 O   O    . HOH  B ?   179 .   -12.4642    18.6383    11.3941  0.0  0.0  ?  ?  ?  ?  ?  .    179  HOH B    O     1
+ATOM    598 H   H1   . HOH  B ?   179 .   -11.7286    19.1095    11.0028  0.0  0.0  ?  ?  ?  ?  ?  .    179  HOH B   H1     1
+ATOM    599 H   H2   . HOH  B ?   179 .   -12.4194    18.8543    12.3255  0.0  0.0  ?  ?  ?  ?  ?  .    179  HOH B   H2     1
+ATOM    600 O   O    . HOH  B ?   180 .   -15.9534    16.4924    16.9902  0.0  0.0  ?  ?  ?  ?  ?  .    180  HOH B    O     1
+ATOM    601 H   H1   . HOH  B ?   180 .   -15.0217    16.3194    16.8557  0.0  0.0  ?  ?  ?  ?  ?  .    180  HOH B   H1     1
+ATOM    602 H   H2   . HOH  B ?   180 .   -16.0203    17.4472    17.0063  0.0  0.0  ?  ?  ?  ?  ?  .    180  HOH B   H2     1
+ATOM    603 O   O    . HOH  B ?   181 .    -1.1402    -4.9828    13.1869  0.0  0.0  ?  ?  ?  ?  ?  .    181  HOH B    O     1
+ATOM    604 H   H1   . HOH  B ?   181 .    -0.2056    -5.1865    13.2208  0.0  0.0  ?  ?  ?  ?  ?  .    181  HOH B   H1     1
+ATOM    605 H   H2   . HOH  B ?   181 .    -1.4773    -5.5209    12.4706  0.0  0.0  ?  ?  ?  ?  ?  .    181  HOH B   H2     1
+ATOM    606 O   O    . HOH  B ?   182 .     4.0153    -4.2490    15.9443  0.0  0.0  ?  ?  ?  ?  ?  .    182  HOH B    O     1
+ATOM    607 H   H1   . HOH  B ?   182 .     4.0074    -5.1634    15.6612  0.0  0.0  ?  ?  ?  ?  ?  .    182  HOH B   H1     1
+ATOM    608 H   H2   . HOH  B ?   182 .     4.7140    -3.8446    15.4300  0.0  0.0  ?  ?  ?  ?  ?  .    182  HOH B   H2     1
+ATOM    609 O   O    . HOH  B ?   183 .   -10.7089     0.7210    14.4531  0.0  0.0  ?  ?  ?  ?  ?  .    183  HOH B    O     1
+ATOM    610 H   H1   . HOH  B ?   183 .   -10.0473     1.2104    14.9420  0.0  0.0  ?  ?  ?  ?  ?  .    183  HOH B   H1     1
+ATOM    611 H   H2   . HOH  B ?   183 .   -10.9260    -0.0201    15.0189  0.0  0.0  ?  ?  ?  ?  ?  .    183  HOH B   H2     1
+ATOM    612 O   O    . HOH  B ?   184 .    -4.1640    -8.4846    25.3428  0.0  0.0  ?  ?  ?  ?  ?  .    184  HOH B    O     1
+ATOM    613 H   H1   . HOH  B ?   184 .    -3.3720    -7.9583    25.4527  0.0  0.0  ?  ?  ?  ?  ?  .    184  HOH B   H1     1
+ATOM    614 H   H2   . HOH  B ?   184 .    -4.5311    -8.5526    26.2241  0.0  0.0  ?  ?  ?  ?  ?  .    184  HOH B   H2     1
+ATOM    615 O   O    . HOH  B ?   185 .    -7.5544    -3.4138    29.9712  0.0  0.0  ?  ?  ?  ?  ?  .    185  HOH B    O     1
+ATOM    616 H   H1   . HOH  B ?   185 .    -7.4103    -3.9635    30.7415  0.0  0.0  ?  ?  ?  ?  ?  .    185  HOH B   H1     1
+ATOM    617 H   H2   . HOH  B ?   185 .    -7.8030    -2.5611    30.3281  0.0  0.0  ?  ?  ?  ?  ?  .    185  HOH B   H2     1
+ATOM    618 O   O    . HOH  B ?   186 .    -3.0129    -1.8366    23.1808  0.0  0.0  ?  ?  ?  ?  ?  .    186  HOH B    O     1
+ATOM    619 H   H1   . HOH  B ?   186 .    -3.6737    -2.0409    23.8425  0.0  0.0  ?  ?  ?  ?  ?  .    186  HOH B   H1     1
+ATOM    620 H   H2   . HOH  B ?   186 .    -2.2833    -2.4230    23.3813  0.0  0.0  ?  ?  ?  ?  ?  .    186  HOH B   H2     1
+ATOM    621 O   O    . HOH  B ?   187 .   -11.7693    -1.8104     9.4121  0.0  0.0  ?  ?  ?  ?  ?  .    187  HOH B    O     1
+ATOM    622 H   H1   . HOH  B ?   187 .   -10.8754    -2.1309     9.5318  0.0  0.0  ?  ?  ?  ?  ?  .    187  HOH B   H1     1
+ATOM    623 H   H2   . HOH  B ?   187 .   -11.8889    -1.1665    10.1102  0.0  0.0  ?  ?  ?  ?  ?  .    187  HOH B   H2     1
+ATOM    624 O   O    . HOH  B ?   188 .   -12.9314    -2.2693    33.5626  0.0  0.0  ?  ?  ?  ?  ?  .    188  HOH B    O     1
+ATOM    625 H   H1   . HOH  B ?   188 .   -13.4856    -1.9911    34.2918  0.0  0.0  ?  ?  ?  ?  ?  .    188  HOH B   H1     1
+ATOM    626 H   H2   . HOH  B ?   188 .   -12.8738    -1.4989    32.9974  0.0  0.0  ?  ?  ?  ?  ?  .    188  HOH B   H2     1
+ATOM    627 O   O    . HOH  B ?   189 .    -6.6831    -2.3628    24.4388  0.0  0.0  ?  ?  ?  ?  ?  .    189  HOH B    O     1
+ATOM    628 H   H1   . HOH  B ?   189 .    -7.5287    -2.1351    24.8254  0.0  0.0  ?  ?  ?  ?  ?  .    189  HOH B   H1     1
+ATOM    629 H   H2   . HOH  B ?   189 .    -6.7388    -2.0471    23.5368  0.0  0.0  ?  ?  ?  ?  ?  .    189  HOH B   H2     1
+ATOM    630 O   O    . HOH  B ?   190 .     6.9488     1.8645    13.0940  0.0  0.0  ?  ?  ?  ?  ?  .    190  HOH B    O     1
+ATOM    631 H   H1   . HOH  B ?   190 .     6.5196     1.6114    13.9113  0.0  0.0  ?  ?  ?  ?  ?  .    190  HOH B   H1     1
+ATOM    632 H   H2   . HOH  B ?   190 .     7.3636     2.7044    13.2908  0.0  0.0  ?  ?  ?  ?  ?  .    190  HOH B   H2     1
+ATOM    633 O   O    . HOH  B ?   191 .   -14.2101    -2.1672    28.6602  0.0  0.0  ?  ?  ?  ?  ?  .    191  HOH B    O     1
+ATOM    634 H   H1   . HOH  B ?   191 .   -14.9939    -1.9029    29.1419  0.0  0.0  ?  ?  ?  ?  ?  .    191  HOH B   H1     1
+ATOM    635 H   H2   . HOH  B ?   191 .   -13.8799    -1.3554    28.2751  0.0  0.0  ?  ?  ?  ?  ?  .    191  HOH B   H2     1
+ATOM    636 O   O    . HOH  B ?   192 .   -15.2748    -4.9485    11.4629  0.0  0.0  ?  ?  ?  ?  ?  .    192  HOH B    O     1
+ATOM    637 H   H1   . HOH  B ?   192 .   -14.4331    -4.5079    11.5795  0.0  0.0  ?  ?  ?  ?  ?  .    192  HOH B   H1     1
+ATOM    638 H   H2   . HOH  B ?   192 .   -15.8516    -4.5385    12.1075  0.0  0.0  ?  ?  ?  ?  ?  .    192  HOH B   H2     1
+ATOM    639 O   O    . HOH  B ?   193 .     1.6075     9.6964    28.4290  0.0  0.0  ?  ?  ?  ?  ?  .    193  HOH B    O     1
+ATOM    640 H   H1   . HOH  B ?   193 .     1.8191    10.6248    28.5268  0.0  0.0  ?  ?  ?  ?  ?  .    193  HOH B   H1     1
+ATOM    641 H   H2   . HOH  B ?   193 .     0.7324     9.6893    28.0411  0.0  0.0  ?  ?  ?  ?  ?  .    193  HOH B   H2     1
+ATOM    642 O   O    . HOH  B ?   194 .    -3.8611     0.5601    30.2065  0.0  0.0  ?  ?  ?  ?  ?  .    194  HOH B    O     1
+ATOM    643 H   H1   . HOH  B ?   194 .    -3.0050     0.1717    30.3871  0.0  0.0  ?  ?  ?  ?  ?  .    194  HOH B   H1     1
+ATOM    644 H   H2   . HOH  B ?   194 .    -4.4694     0.0665    30.7566  0.0  0.0  ?  ?  ?  ?  ?  .    194  HOH B   H2     1
+ATOM    645 O   O    . HOH  B ?   195 .     3.3445    -0.8257     9.5459  0.0  0.0  ?  ?  ?  ?  ?  .    195  HOH B    O     1
+ATOM    646 H   H1   . HOH  B ?   195 .     2.7822    -0.0565     9.4547  0.0  0.0  ?  ?  ?  ?  ?  .    195  HOH B   H1     1
+ATOM    647 H   H2   . HOH  B ?   195 .     4.2293    -0.4962     9.3882  0.0  0.0  ?  ?  ?  ?  ?  .    195  HOH B   H2     1
+ATOM    648 O   O    . HOH  B ?   196 .   -12.7150    14.4418    30.9844  0.0  0.0  ?  ?  ?  ?  ?  .    196  HOH B    O     1
+ATOM    649 H   H1   . HOH  B ?   196 .   -12.0288    14.6336    30.3451  0.0  0.0  ?  ?  ?  ?  ?  .    196  HOH B   H1     1
+ATOM    650 H   H2   . HOH  B ?   196 .   -13.5022    14.3040    30.4574  0.0  0.0  ?  ?  ?  ?  ?  .    196  HOH B   H2     1
+ATOM    651 O   O    . HOH  B ?   197 .    -4.9265     3.0009    30.6600  0.0  0.0  ?  ?  ?  ?  ?  .    197  HOH B    O     1
+ATOM    652 H   H1   . HOH  B ?   197 .    -4.3838     3.4109    31.3335  0.0  0.0  ?  ?  ?  ?  ?  .    197  HOH B   H1     1
+ATOM    653 H   H2   . HOH  B ?   197 .    -4.4576     2.1989    30.4294  0.0  0.0  ?  ?  ?  ?  ?  .    197  HOH B   H2     1
+ATOM    654 O   O    . HOH  B ?   198 .    -2.8810    -2.3763    20.5334  0.0  0.0  ?  ?  ?  ?  ?  .    198  HOH B    O     1
+ATOM    655 H   H1   . HOH  B ?   198 .    -2.9116    -1.5603    20.0340  0.0  0.0  ?  ?  ?  ?  ?  .    198  HOH B   H1     1
+ATOM    656 H   H2   . HOH  B ?   198 .    -2.9421    -2.1004    21.4479  0.0  0.0  ?  ?  ?  ?  ?  .    198  HOH B   H2     1
+ATOM    657 O   O    . HOH  B ?   199 .    -2.3178    -6.5593    11.1185  0.0  0.0  ?  ?  ?  ?  ?  .    199  HOH B    O     1
+ATOM    658 H   H1   . HOH  B ?   199 .    -2.1468    -7.4129    11.5165  0.0  0.0  ?  ?  ?  ?  ?  .    199  HOH B   H1     1
+ATOM    659 H   H2   . HOH  B ?   199 .    -2.6174    -6.7633    10.2326  0.0  0.0  ?  ?  ?  ?  ?  .    199  HOH B   H2     1
+ATOM    660 O   O    . HOH  B ?   200 .    -7.2881     1.5656    30.4071  0.0  0.0  ?  ?  ?  ?  ?  .    200  HOH B    O     1
+ATOM    661 H   H1   . HOH  B ?   200 .    -6.4451     2.0187    30.4263  0.0  0.0  ?  ?  ?  ?  ?  .    200  HOH B   H1     1
+ATOM    662 H   H2   . HOH  B ?   200 .    -7.9368     2.2676    30.3562  0.0  0.0  ?  ?  ?  ?  ?  .    200  HOH B   H2     1
+ATOM    663 O   O    . HOH  B ?   201 .   -10.6682    -6.4461    23.5406  0.0  0.0  ?  ?  ?  ?  ?  .    201  HOH B    O     1
+ATOM    664 H   H1   . HOH  B ?   201 .   -11.6088    -6.5382    23.3889  0.0  0.0  ?  ?  ?  ?  ?  .    201  HOH B   H1     1
+ATOM    665 H   H2   . HOH  B ?   201 .   -10.5354    -6.7726    24.4305  0.0  0.0  ?  ?  ?  ?  ?  .    201  HOH B   H2     1
+ATOM    666 O   O    . HOH  B ?   202 .   -10.0869    -1.3757    18.8900  0.0  0.0  ?  ?  ?  ?  ?  .    202  HOH B    O     1
+ATOM    667 H   H1   . HOH  B ?   202 .    -9.4612    -2.0833    18.7352  0.0  0.0  ?  ?  ?  ?  ?  .    202  HOH B   H1     1
+ATOM    668 H   H2   . HOH  B ?   202 .   -10.2154    -1.3721    19.8385  0.0  0.0  ?  ?  ?  ?  ?  .    202  HOH B   H2     1
+ATOM    669 O   O    . HOH  B ?   203 .    -8.2344    -0.9516    31.2000  0.0  0.0  ?  ?  ?  ?  ?  .    203  HOH B    O     1
+ATOM    670 H   H1   . HOH  B ?   203 .    -8.0043    -0.0906    30.8509  0.0  0.0  ?  ?  ?  ?  ?  .    203  HOH B   H1     1
+ATOM    671 H   H2   . HOH  B ?   203 .    -9.1739    -1.0338    31.0362  0.0  0.0  ?  ?  ?  ?  ?  .    203  HOH B   H2     1
+ATOM    672 O   O    . HOH  B ?   204 .     8.2142    -4.3027     7.5165  0.0  0.0  ?  ?  ?  ?  ?  .    204  HOH B    O     1
+ATOM    673 H   H1   . HOH  B ?   204 .     8.8016    -5.0257     7.7368  0.0  0.0  ?  ?  ?  ?  ?  .    204  HOH B   H1     1
+ATOM    674 H   H2   . HOH  B ?   204 .     8.2803    -4.2212     6.5650  0.0  0.0  ?  ?  ?  ?  ?  .    204  HOH B   H2     1
+ATOM    675 O   O    . HOH  B ?   205 .    -7.2696    -4.7855    32.4135  0.0  0.0  ?  ?  ?  ?  ?  .    205  HOH B    O     1
+ATOM    676 H   H1   . HOH  B ?   205 .    -7.7895    -4.1873    32.9503  0.0  0.0  ?  ?  ?  ?  ?  .    205  HOH B   H1     1
+ATOM    677 H   H2   . HOH  B ?   205 .    -7.8862    -5.4684    32.1495  0.0  0.0  ?  ?  ?  ?  ?  .    205  HOH B   H2     1
+ATOM    678 O   O    . HOH  B ?   206 .     1.8966    -1.0367    36.2962  0.0  0.0  ?  ?  ?  ?  ?  .    206  HOH B    O     1
+ATOM    679 H   H1   . HOH  B ?   206 .     2.7350    -1.3239    36.6579  0.0  0.0  ?  ?  ?  ?  ?  .    206  HOH B   H1     1
+ATOM    680 H   H2   . HOH  B ?   206 .     1.3702    -1.8347    36.2476  0.0  0.0  ?  ?  ?  ?  ?  .    206  HOH B   H2     1
+ATOM    681 O   O    . HOH  B ?   207 .    -1.7785    -7.0676    25.5568  0.0  0.0  ?  ?  ?  ?  ?  .    207  HOH B    O     1
+ATOM    682 H   H1   . HOH  B ?   207 .    -1.0294    -7.3418    25.0278  0.0  0.0  ?  ?  ?  ?  ?  .    207  HOH B   H1     1
+ATOM    683 H   H2   . HOH  B ?   207 .    -1.6853    -6.1178    25.6306  0.0  0.0  ?  ?  ?  ?  ?  .    207  HOH B   H2     1
+ATOM    684 O   O    . HOH  B ?   208 .    -3.9945     8.0139    30.9893  0.0  0.0  ?  ?  ?  ?  ?  .    208  HOH B    O     1
+ATOM    685 H   H1   . HOH  B ?   208 .    -4.3882     7.4084    31.6175  0.0  0.0  ?  ?  ?  ?  ?  .    208  HOH B   H1     1
+ATOM    686 H   H2   . HOH  B ?   208 .    -3.0535     7.9515    31.1533  0.0  0.0  ?  ?  ?  ?  ?  .    208  HOH B   H2     1
+ATOM    687 O   O    . HOH  B ?   209 .     1.2291    -2.1879    20.4007  0.0  0.0  ?  ?  ?  ?  ?  .    209  HOH B    O     1
+ATOM    688 H   H1   . HOH  B ?   209 .     0.5256    -2.7284    20.0411  0.0  0.0  ?  ?  ?  ?  ?  .    209  HOH B   H1     1
+ATOM    689 H   H2   . HOH  B ?   209 .     1.2889    -1.4429    19.8027  0.0  0.0  ?  ?  ?  ?  ?  .    209  HOH B   H2     1
+ATOM    690 O   O    . HOH  B ?   210 .   -16.3308     1.4394    32.9074  0.0  0.0  ?  ?  ?  ?  ?  .    210  HOH B    O     1
+ATOM    691 H   H1   . HOH  B ?   210 .   -15.9378     1.3656    32.0377  0.0  0.0  ?  ?  ?  ?  ?  .    210  HOH B   H1     1
+ATOM    692 H   H2   . HOH  B ?   210 .   -16.3141     0.5476    33.2548  0.0  0.0  ?  ?  ?  ?  ?  .    210  HOH B   H2     1
+ATOM    693 O   O    . HOH  B ?   211 .    -6.0542    18.2077    34.4919  0.0  0.0  ?  ?  ?  ?  ?  .    211  HOH B    O     1
+ATOM    694 H   H1   . HOH  B ?   211 .    -5.2288    18.3498    34.0285  0.0  0.0  ?  ?  ?  ?  ?  .    211  HOH B   H1     1
+ATOM    695 H   H2   . HOH  B ?   211 .    -6.1737    18.9988    35.0174  0.0  0.0  ?  ?  ?  ?  ?  .    211  HOH B   H2     1
+ATOM    696 O   O    . HOH  B ?   212 .   -12.9274    11.6559     7.4570  0.0  0.0  ?  ?  ?  ?  ?  .    212  HOH B    O     1
+ATOM    697 H   H1   . HOH  B ?   212 .   -12.7317    12.4665     7.9269  0.0  0.0  ?  ?  ?  ?  ?  .    212  HOH B   H1     1
+ATOM    698 H   H2   . HOH  B ?   212 .   -12.8139    11.8806     6.5335  0.0  0.0  ?  ?  ?  ?  ?  .    212  HOH B   H2     1
+ATOM    699 O   O    . HOH  B ?   213 .   -17.3317     6.6936     8.2479  0.0  0.0  ?  ?  ?  ?  ?  .    213  HOH B    O     1
+ATOM    700 H   H1   . HOH  B ?   213 .   -17.1958     7.6348     8.1383  0.0  0.0  ?  ?  ?  ?  ?  .    213  HOH B   H1     1
+ATOM    701 H   H2   . HOH  B ?   213 .   -16.4485     6.3264     8.2852  0.0  0.0  ?  ?  ?  ?  ?  .    213  HOH B   H2     1
+ATOM    702 O   O    . HOH  B ?   214 .   -14.3967    -3.6288    25.5724  0.0  0.0  ?  ?  ?  ?  ?  .    214  HOH B    O     1
+ATOM    703 H   H1   . HOH  B ?   214 .   -13.5428    -3.9622    25.8478  0.0  0.0  ?  ?  ?  ?  ?  .    214  HOH B   H1     1
+ATOM    704 H   H2   . HOH  B ?   214 .   -14.9359    -4.4120    25.4620  0.0  0.0  ?  ?  ?  ?  ?  .    214  HOH B   H2     1
+ATOM    705 O   O    . HOH  B ?   215 .   -13.8100    -5.6108    30.3698  0.0  0.0  ?  ?  ?  ?  ?  .    215  HOH B    O     1
+ATOM    706 H   H1   . HOH  B ?   215 .   -14.0705    -6.4920    30.6379  0.0  0.0  ?  ?  ?  ?  ?  .    215  HOH B   H1     1
+ATOM    707 H   H2   . HOH  B ?   215 .   -14.4081    -5.3907    29.6556  0.0  0.0  ?  ?  ?  ?  ?  .    215  HOH B   H2     1
+ATOM    708 O   O    . HOH  B ?   216 .   -15.1656     0.5904     9.0510  0.0  0.0  ?  ?  ?  ?  ?  .    216  HOH B    O     1
+ATOM    709 H   H1   . HOH  B ?   216 .   -16.0690     0.3098     9.1970  0.0  0.0  ?  ?  ?  ?  ?  .    216  HOH B   H1     1
+ATOM    710 H   H2   . HOH  B ?   216 .   -15.2195     1.5431     8.9748  0.0  0.0  ?  ?  ?  ?  ?  .    216  HOH B   H2     1
+ATOM    711 O   O    . HOH  B ?   217 .    -7.2960    -8.8661    31.8290  0.0  0.0  ?  ?  ?  ?  ?  .    217  HOH B    O     1
+ATOM    712 H   H1   . HOH  B ?   217 .    -7.5406    -9.1671    32.7041  0.0  0.0  ?  ?  ?  ?  ?  .    217  HOH B   H1     1
+ATOM    713 H   H2   . HOH  B ?   217 .    -7.7598    -8.0356    31.7225  0.0  0.0  ?  ?  ?  ?  ?  .    217  HOH B   H2     1
+ATOM    714 O   O    . HOH  B ?   218 .   -16.1981    -1.1442    33.8200  0.0  0.0  ?  ?  ?  ?  ?  .    218  HOH B    O     1
+ATOM    715 H   H1   . HOH  B ?   218 .   -16.3745    -2.0850    33.8233  0.0  0.0  ?  ?  ?  ?  ?  .    218  HOH B   H1     1
+ATOM    716 H   H2   . HOH  B ?   218 .   -15.5570    -1.0178    34.5194  0.0  0.0  ?  ?  ?  ?  ?  .    218  HOH B   H2     1
+ATOM    717 O   O    . HOH  B ?   219 .    -0.0363    -7.9425    21.2324  0.0  0.0  ?  ?  ?  ?  ?  .    219  HOH B    O     1
+ATOM    718 H   H1   . HOH  B ?   219 .     0.5418    -7.2441    20.9254  0.0  0.0  ?  ?  ?  ?  ?  .    219  HOH B   H1     1
+ATOM    719 H   H2   . HOH  B ?   219 .    -0.9021    -7.6988    20.9050  0.0  0.0  ?  ?  ?  ?  ?  .    219  HOH B   H2     1
+ATOM    720 O   O    . HOH  B ?   220 .   -11.6566    18.2960    28.4871  0.0  0.0  ?  ?  ?  ?  ?  .    220  HOH B    O     1
+ATOM    721 H   H1   . HOH  B ?   220 .   -10.7924    18.6947    28.5895  0.0  0.0  ?  ?  ?  ?  ?  .    220  HOH B   H1     1
+ATOM    722 H   H2   . HOH  B ?   220 .   -11.7516    18.1685    27.5432  0.0  0.0  ?  ?  ?  ?  ?  .    220  HOH B   H2     1
+ATOM    723 O   O    . HOH  B ?   221 .   -10.3797     5.1083    32.6051  0.0  0.0  ?  ?  ?  ?  ?  .    221  HOH B    O     1
+ATOM    724 H   H1   . HOH  B ?   221 .   -10.4480     4.6488    31.7682  0.0  0.0  ?  ?  ?  ?  ?  .    221  HOH B   H1     1
+ATOM    725 H   H2   . HOH  B ?   221 .    -9.8942     5.9076    32.4011  0.0  0.0  ?  ?  ?  ?  ?  .    221  HOH B   H2     1
+ATOM    726 O   O    . HOH  B ?   222 .   -14.8581    -5.5396    34.7259  0.0  0.0  ?  ?  ?  ?  ?  .    222  HOH B    O     1
+ATOM    727 H   H1   . HOH  B ?   222 .   -14.1874    -5.4430    34.0498  0.0  0.0  ?  ?  ?  ?  ?  .    222  HOH B   H1     1
+ATOM    728 H   H2   . HOH  B ?   222 .   -14.4300    -5.2503    35.5316  0.0  0.0  ?  ?  ?  ?  ?  .    222  HOH B   H2     1
+ATOM    729 O   O    . HOH  B ?   223 .   -10.8601    -1.1937    30.6499  0.0  0.0  ?  ?  ?  ?  ?  .    223  HOH B    O     1
+ATOM    730 H   H1   . HOH  B ?   223 .   -11.5009    -0.7132    31.1741  0.0  0.0  ?  ?  ?  ?  ?  .    223  HOH B   H1     1
+ATOM    731 H   H2   . HOH  B ?   223 .   -11.2751    -2.0393    30.4797  0.0  0.0  ?  ?  ?  ?  ?  .    223  HOH B   H2     1
+ATOM    732 O   O    . HOH  B ?   224 .   -17.5792    -2.6435    19.1552  0.0  0.0  ?  ?  ?  ?  ?  .    224  HOH B    O     1
+ATOM    733 H   H1   . HOH  B ?   224 .   -18.0443    -1.8134    19.0513  0.0  0.0  ?  ?  ?  ?  ?  .    224  HOH B   H1     1
+ATOM    734 H   H2   . HOH  B ?   224 .   -17.9318    -3.2042    18.4641  0.0  0.0  ?  ?  ?  ?  ?  .    224  HOH B   H2     1
+ATOM    735 O   O    . HOH  B ?   225 .   -10.0359    -8.7393     8.7402  0.0  0.0  ?  ?  ?  ?  ?  .    225  HOH B    O     1
+ATOM    736 H   H1   . HOH  B ?   225 .   -10.2510    -7.8890     8.3567  0.0  0.0  ?  ?  ?  ?  ?  .    225  HOH B   H1     1
+ATOM    737 H   H2   . HOH  B ?   225 .    -9.7356    -9.2672     8.0003  0.0  0.0  ?  ?  ?  ?  ?  .    225  HOH B   H2     1
+ATOM    738 O   O    . HOH  B ?   226 .    -4.5990    13.7752    32.8212  0.0  0.0  ?  ?  ?  ?  ?  .    226  HOH B    O     1
+ATOM    739 H   H1   . HOH  B ?   226 .    -5.3621    13.5629    32.2837  0.0  0.0  ?  ?  ?  ?  ?  .    226  HOH B   H1     1
+ATOM    740 H   H2   . HOH  B ?   226 .    -3.9833    14.1840    32.2130  0.0  0.0  ?  ?  ?  ?  ?  .    226  HOH B   H2     1
+ATOM    741 O   O    . HOH  B ?   227 .   -12.9921    -4.9351    32.8867  0.0  0.0  ?  ?  ?  ?  ?  .    227  HOH B    O     1
+ATOM    742 H   H1   . HOH  B ?   227 .   -13.2547    -5.0957    31.9803  0.0  0.0  ?  ?  ?  ?  ?  .    227  HOH B   H1     1
+ATOM    743 H   H2   . HOH  B ?   227 .   -12.9624    -3.9814    32.9626  0.0  0.0  ?  ?  ?  ?  ?  .    227  HOH B   H2     1
+ATOM    744 O   O    . HOH  B ?   228 .    -5.5215    -0.9187    31.6806  0.0  0.0  ?  ?  ?  ?  ?  .    228  HOH B    O     1
+ATOM    745 H   H1   . HOH  B ?   228 .    -6.4618    -1.0463    31.5549  0.0  0.0  ?  ?  ?  ?  ?  .    228  HOH B   H1     1
+ATOM    746 H   H2   . HOH  B ?   228 .    -5.1928    -1.7833    31.9268  0.0  0.0  ?  ?  ?  ?  ?  .    228  HOH B   H2     1
+ATOM    747 O   O    . HOH  B ?   229 .     3.8651    -4.7406    23.6566  0.0  0.0  ?  ?  ?  ?  ?  .    229  HOH B    O     1
+ATOM    748 H   H1   . HOH  B ?   229 .     2.9418    -4.9092    23.4689  0.0  0.0  ?  ?  ?  ?  ?  .    229  HOH B   H1     1
+ATOM    749 H   H2   . HOH  B ?   229 .     4.3205    -4.9703    22.8466  0.0  0.0  ?  ?  ?  ?  ?  .    229  HOH B   H2     1
+ATOM    750 O   O    . HOH  B ?   230 .   -15.1474    -0.3237    21.9267  0.0  0.0  ?  ?  ?  ?  ?  .    230  HOH B    O     1
+ATOM    751 H   H1   . HOH  B ?   230 .   -16.0318    -0.6530    22.0866  0.0  0.0  ?  ?  ?  ?  ?  .    230  HOH B   H1     1
+ATOM    752 H   H2   . HOH  B ?   230 .   -14.6001    -0.7888    22.5595  0.0  0.0  ?  ?  ?  ?  ?  .    230  HOH B   H2     1
+ATOM    753 O   O    . HOH  B ?   231 .    -8.8419   -10.1613    29.9345  0.0  0.0  ?  ?  ?  ?  ?  .    231  HOH B    O     1
+ATOM    754 H   H1   . HOH  B ?   231 .    -8.2144    -9.7735    30.5445  0.0  0.0  ?  ?  ?  ?  ?  .    231  HOH B   H1     1
+ATOM    755 H   H2   . HOH  B ?   231 .    -8.4100   -10.1111    29.0818  0.0  0.0  ?  ?  ?  ?  ?  .    231  HOH B   H2     1
+ATOM    756 O   O    . HOH  B ?   232 .   -16.6250    -8.9938    30.0664  0.0  0.0  ?  ?  ?  ?  ?  .    232  HOH B    O     1
+ATOM    757 H   H1   . HOH  B ?   232 .   -15.8610    -8.7388    30.5836  0.0  0.0  ?  ?  ?  ?  ?  .    232  HOH B   H1     1
+ATOM    758 H   H2   . HOH  B ?   232 .   -16.9486    -8.1729    29.6955  0.0  0.0  ?  ?  ?  ?  ?  .    232  HOH B   H2     1
+ATOM    759 O   O    . HOH  B ?   233 .   -11.5768     5.3563    14.1891  0.0  0.0  ?  ?  ?  ?  ?  .    233  HOH B    O     1
+ATOM    760 H   H1   . HOH  B ?   233 .   -11.9649     4.4916    14.0555  0.0  0.0  ?  ?  ?  ?  ?  .    233  HOH B   H1     1
+ATOM    761 H   H2   . HOH  B ?   233 .   -11.8629     5.6150    15.0651  0.0  0.0  ?  ?  ?  ?  ?  .    233  HOH B   H2     1
+ATOM    762 O   O    . HOH  B ?   234 .   -10.4136     3.5359    34.8552  0.0  0.0  ?  ?  ?  ?  ?  .    234  HOH B    O     1
+ATOM    763 H   H1   . HOH  B ?   234 .   -10.3667     4.0793    34.0685  0.0  0.0  ?  ?  ?  ?  ?  .    234  HOH B   H1     1
+ATOM    764 H   H2   . HOH  B ?   234 .   -10.3233     4.1546    35.5799  0.0  0.0  ?  ?  ?  ?  ?  .    234  HOH B   H2     1
+ATOM    765 O   O    . HOH  B ?   235 .   -17.9302   -10.6861    36.2462  0.0  0.0  ?  ?  ?  ?  ?  .    235  HOH B    O     1
+ATOM    766 H   H1   . HOH  B ?   235 .   -17.0531   -10.6225    35.8683  0.0  0.0  ?  ?  ?  ?  ?  .    235  HOH B   H1     1
+ATOM    767 H   H2   . HOH  B ?   235 .   -17.9858    -9.9450    36.8496  0.0  0.0  ?  ?  ?  ?  ?  .    235  HOH B   H2     1
+ATOM    768 O   O    . HOH  B ?   236 .   -17.6350    16.7984    35.2365  0.0  0.0  ?  ?  ?  ?  ?  .    236  HOH B    O     1
+ATOM    769 H   H1   . HOH  B ?   236 .   -16.8222    17.1098    34.8381  0.0  0.0  ?  ?  ?  ?  ?  .    236  HOH B   H1     1
+ATOM    770 H   H2   . HOH  B ?   236 .   -18.1168    17.5965    35.4538  0.0  0.0  ?  ?  ?  ?  ?  .    236  HOH B   H2     1
+ATOM    771 O   O    . HOH  B ?   237 .   -11.7829     7.1536    35.8257  0.0  0.0  ?  ?  ?  ?  ?  .    237  HOH B    O     1
+ATOM    772 H   H1   . HOH  B ?   237 .   -11.1615     6.5338    36.2077  0.0  0.0  ?  ?  ?  ?  ?  .    237  HOH B   H1     1
+ATOM    773 H   H2   . HOH  B ?   237 .   -12.1039     7.6617    36.5707  0.0  0.0  ?  ?  ?  ?  ?  .    237  HOH B   H2     1
+ATOM    774 O   O    . HOH  B ?   238 .    -9.0144    -6.6995    31.6548  0.0  0.0  ?  ?  ?  ?  ?  .    238  HOH B    O     1
+ATOM    775 H   H1   . HOH  B ?   238 .    -9.6606    -6.6747    32.3605  0.0  0.0  ?  ?  ?  ?  ?  .    238  HOH B   H1     1
+ATOM    776 H   H2   . HOH  B ?   238 .    -9.5141    -6.9590    30.8807  0.0  0.0  ?  ?  ?  ?  ?  .    238  HOH B   H2     1
+ATOM    777 O   O    . HOH  B ?   239 .   -11.6730    -0.4631    36.3490  0.0  0.0  ?  ?  ?  ?  ?  .    239  HOH B    O     1
+ATOM    778 H   H1   . HOH  B ?   239 .   -10.7271    -0.3398    36.4285  0.0  0.0  ?  ?  ?  ?  ?  .    239  HOH B   H1     1
+ATOM    779 H   H2   . HOH  B ?   239 .   -11.8749    -1.1711    36.9608  0.0  0.0  ?  ?  ?  ?  ?  .    239  HOH B   H2     1
+ATOM    780 O   O    . HOH  B ?   240 .   -12.1249    -3.4653    29.8658  0.0  0.0  ?  ?  ?  ?  ?  .    240  HOH B    O     1
+ATOM    781 H   H1   . HOH  B ?   240 .   -12.4922    -4.3266    30.0644  0.0  0.0  ?  ?  ?  ?  ?  .    240  HOH B   H1     1
+ATOM    782 H   H2   . HOH  B ?   240 .   -12.8119    -3.0200    29.3698  0.0  0.0  ?  ?  ?  ?  ?  .    240  HOH B   H2     1
+ATOM    783 O   O    . HOH  B ?   241 .   -12.9055   -10.7982    35.2473  0.0  0.0  ?  ?  ?  ?  ?  .    241  HOH B    O     1
+ATOM    784 H   H1   . HOH  B ?   241 .   -13.0157   -11.6091    35.7438  0.0  0.0  ?  ?  ?  ?  ?  .    241  HOH B   H1     1
+ATOM    785 H   H2   . HOH  B ?   241 .   -13.7974   -10.4827    35.1020  0.0  0.0  ?  ?  ?  ?  ?  .    241  HOH B   H2     1
+ATOM    786 O   O    . HOH  B ?   242 .     7.4627   -11.0614    35.0905  0.0  0.0  ?  ?  ?  ?  ?  .    242  HOH B    O     1
+ATOM    787 H   H1   . HOH  B ?   242 .     7.8267   -10.2069    35.3216  0.0  0.0  ?  ?  ?  ?  ?  .    242  HOH B   H1     1
+ATOM    788 H   H2   . HOH  B ?   242 .     8.1727   -11.5080    34.6293  0.0  0.0  ?  ?  ?  ?  ?  .    242  HOH B   H2     1
+ATOM    789 O   O    . HOH  B ?   243 .    -2.2447    -8.1773    27.9901  0.0  0.0  ?  ?  ?  ?  ?  .    243  HOH B    O     1
+ATOM    790 H   H1   . HOH  B ?   243 .    -1.5451    -8.8064    28.1664  0.0  0.0  ?  ?  ?  ?  ?  .    243  HOH B   H1     1
+ATOM    791 H   H2   . HOH  B ?   243 .    -2.0351    -7.8210    27.1268  0.0  0.0  ?  ?  ?  ?  ?  .    243  HOH B   H2     1
+ATOM    792 O   O    . HOH  B ?   244 .    -6.3841     2.0846     9.2750  0.0  0.0  ?  ?  ?  ?  ?  .    244  HOH B    O     1
+ATOM    793 H   H1   . HOH  B ?   244 .    -6.3858     2.4629     8.3957  0.0  0.0  ?  ?  ?  ?  ?  .    244  HOH B   H1     1
+ATOM    794 H   H2   . HOH  B ?   244 .    -7.1652     1.5318     9.2999  0.0  0.0  ?  ?  ?  ?  ?  .    244  HOH B   H2     1
+ATOM    795 O   O    . HOH  B ?   245 .    -4.9592    -9.7001    30.6978  0.0  0.0  ?  ?  ?  ?  ?  .    245  HOH B    O     1
+ATOM    796 H   H1   . HOH  B ?   245 .    -4.3838    -9.8163    31.4538  0.0  0.0  ?  ?  ?  ?  ?  .    245  HOH B   H1     1
+ATOM    797 H   H2   . HOH  B ?   245 .    -5.8076    -9.4678    31.0753  0.0  0.0  ?  ?  ?  ?  ?  .    245  HOH B   H2     1
+ATOM    798 O   O    . HOH  B ?   246 .   -10.2077    -1.0947    27.9464  0.0  0.0  ?  ?  ?  ?  ?  .    246  HOH B    O     1
+ATOM    799 H   H1   . HOH  B ?   246 .   -10.1745    -2.0432    27.8224  0.0  0.0  ?  ?  ?  ?  ?  .    246  HOH B   H1     1
+ATOM    800 H   H2   . HOH  B ?   246 .   -10.4332    -0.9811    28.8697  0.0  0.0  ?  ?  ?  ?  ?  .    246  HOH B   H2     1
+ATOM    801 O   O    . HOH  B ?   247 .   -12.4518     4.9237    30.0500  0.0  0.0  ?  ?  ?  ?  ?  .    247  HOH B    O     1
+ATOM    802 H   H1   . HOH  B ?   247 .   -13.2572     4.4104    30.1143  0.0  0.0  ?  ?  ?  ?  ?  .    247  HOH B   H1     1
+ATOM    803 H   H2   . HOH  B ?   247 .   -12.7404     5.7871    29.7542  0.0  0.0  ?  ?  ?  ?  ?  .    247  HOH B   H2     1
+ATOM    804 O   O    . HOH  B ?   248 .   -13.0717    -3.5888    12.3652  0.0  0.0  ?  ?  ?  ?  ?  .    248  HOH B    O     1
+ATOM    805 H   H1   . HOH  B ?   248 .   -13.6352    -2.8218    12.4678  0.0  0.0  ?  ?  ?  ?  ?  .    248  HOH B   H1     1
+ATOM    806 H   H2   . HOH  B ?   248 .   -12.2056    -3.2888    12.6409  0.0  0.0  ?  ?  ?  ?  ?  .    248  HOH B   H2     1
+ATOM    807 O   O    . HOH  B ?   249 .     9.6167    -2.6445    18.5173  0.0  0.0  ?  ?  ?  ?  ?  .    249  HOH B    O     1
+ATOM    808 H   H1   . HOH  B ?   249 .    10.1510    -3.1407    17.8971  0.0  0.0  ?  ?  ?  ?  ?  .    249  HOH B   H1     1
+ATOM    809 H   H2   . HOH  B ?   249 .     8.7412    -2.6407    18.1303  0.0  0.0  ?  ?  ?  ?  ?  .    249  HOH B   H2     1
+ATOM    810 O   O    . HOH  B ?   250 .     0.2221    -3.5131     8.2424  0.0  0.0  ?  ?  ?  ?  ?  .    250  HOH B    O     1
+ATOM    811 H   H1   . HOH  B ?   250 .     0.7252    -3.4614     9.0551  0.0  0.0  ?  ?  ?  ?  ?  .    250  HOH B   H1     1
+ATOM    812 H   H2   . HOH  B ?   250 .     0.8602    -3.3293     7.5530  0.0  0.0  ?  ?  ?  ?  ?  .    250  HOH B   H2     1
+ATOM    813 O   O    . HOH  B ?   251 .   -15.5339     7.2974    12.8102  0.0  0.0  ?  ?  ?  ?  ?  .    251  HOH B    O     1
+ATOM    814 H   H1   . HOH  B ?   251 .   -15.2509     8.2106    12.8576  0.0  0.0  ?  ?  ?  ?  ?  .    251  HOH B   H1     1
+ATOM    815 H   H2   . HOH  B ?   251 .   -14.8325     6.8533    12.3336  0.0  0.0  ?  ?  ?  ?  ?  .    251  HOH B   H2     1
+ATOM    816 O   O    . HOH  B ?   252 .   -18.7728    18.1007     8.2032  0.0  0.0  ?  ?  ?  ?  ?  .    252  HOH B    O     1
+ATOM    817 H   H1   . HOH  B ?   252 .   -18.0593    18.6278     7.8435  0.0  0.0  ?  ?  ?  ?  ?  .    252  HOH B   H1     1
+ATOM    818 H   H2   . HOH  B ?   252 .   -18.5336    17.1980     7.9931  0.0  0.0  ?  ?  ?  ?  ?  .    252  HOH B   H2     1
+ATOM    819 O   O    . HOH  B ?   253 .   -13.3521    -6.5978    23.3001  0.0  0.0  ?  ?  ?  ?  ?  .    253  HOH B    O     1
+ATOM    820 H   H1   . HOH  B ?   253 .   -14.1175    -6.4198    22.7535  0.0  0.0  ?  ?  ?  ?  ?  .    253  HOH B   H1     1
+ATOM    821 H   H2   . HOH  B ?   253 .   -13.6854    -7.1503    24.0071  0.0  0.0  ?  ?  ?  ?  ?  .    253  HOH B   H2     1
+ATOM    822 O   O    . HOH  B ?   254 .    -4.8199    -3.4811    32.3329  0.0  0.0  ?  ?  ?  ?  ?  .    254  HOH B    O     1
+ATOM    823 H   H1   . HOH  B ?   254 .    -5.6232    -3.9991    32.2814  0.0  0.0  ?  ?  ?  ?  ?  .    254  HOH B   H1     1
+ATOM    824 H   H2   . HOH  B ?   254 .    -4.4966    -3.6273    33.2219  0.0  0.0  ?  ?  ?  ?  ?  .    254  HOH B   H2     1
+ATOM    825 O   O    . HOH  B ?   255 .    -3.7560     5.5589    13.1530  0.0  0.0  ?  ?  ?  ?  ?  .    255  HOH B    O     1
+ATOM    826 H   H1   . HOH  B ?   255 .    -3.4996     4.6717    12.9012  0.0  0.0  ?  ?  ?  ?  ?  .    255  HOH B   H1     1
+ATOM    827 H   H2   . HOH  B ?   255 .    -4.5234     5.4373    13.7121  0.0  0.0  ?  ?  ?  ?  ?  .    255  HOH B   H2     1
+ATOM    828 O   O    . HOH  B ?   256 .   -18.1745    -0.9884    31.9583  0.0  0.0  ?  ?  ?  ?  ?  .    256  HOH B    O     1
+ATOM    829 H   H1   . HOH  B ?   256 .   -17.5358    -1.0243    32.6703  0.0  0.0  ?  ?  ?  ?  ?  .    256  HOH B   H1     1
+ATOM    830 H   H2   . HOH  B ?   256 .   -17.6485    -1.0472    31.1607  0.0  0.0  ?  ?  ?  ?  ?  .    256  HOH B   H2     1
+ATOM    831 O   O    . HOH  B ?   257 .    -3.6287   -10.8962    19.5325  0.0  0.0  ?  ?  ?  ?  ?  .    257  HOH B    O     1
+ATOM    832 H   H1   . HOH  B ?   257 .    -4.5262   -11.2228    19.4689  0.0  0.0  ?  ?  ?  ?  ?  .    257  HOH B   H1     1
+ATOM    833 H   H2   . HOH  B ?   257 .    -3.6044   -10.4216    20.3634  0.0  0.0  ?  ?  ?  ?  ?  .    257  HOH B   H2     1
+ATOM    834 O   O    . HOH  B ?   258 .     3.8806     8.2597    27.7832  0.0  0.0  ?  ?  ?  ?  ?  .    258  HOH B    O     1
+ATOM    835 H   H1   . HOH  B ?   258 .     3.7283     7.3706    28.1035  0.0  0.0  ?  ?  ?  ?  ?  .    258  HOH B   H1     1
+ATOM    836 H   H2   . HOH  B ?   258 .     3.0718     8.7297    27.9859  0.0  0.0  ?  ?  ?  ?  ?  .    258  HOH B   H2     1
+ATOM    837 O   O    . HOH  B ?   259 .   -16.0833    -7.7737    33.7230  0.0  0.0  ?  ?  ?  ?  ?  .    259  HOH B    O     1
+ATOM    838 H   H1   . HOH  B ?   259 .   -16.9877    -7.5103    33.5533  0.0  0.0  ?  ?  ?  ?  ?  .    259  HOH B   H1     1
+ATOM    839 H   H2   . HOH  B ?   259 .   -15.7106    -7.0457    34.2203  0.0  0.0  ?  ?  ?  ?  ?  .    259  HOH B   H2     1
+ATOM    840 O   O    . HOH  B ?   260 .   -14.6262     1.2327    30.4008  0.0  0.0  ?  ?  ?  ?  ?  .    260  HOH B    O     1
+ATOM    841 H   H1   . HOH  B ?   260 .   -14.8088     2.1677    30.3078  0.0  0.0  ?  ?  ?  ?  ?  .    260  HOH B   H1     1
+ATOM    842 H   H2   . HOH  B ?   260 .   -14.2284     0.9817    29.5671  0.0  0.0  ?  ?  ?  ?  ?  .    260  HOH B   H2     1
+ATOM    843 O   O    . HOH  B ?   261 .     1.0120    -8.7379    30.4573  0.0  0.0  ?  ?  ?  ?  ?  .    261  HOH B    O     1
+ATOM    844 H   H1   . HOH  B ?   261 .     0.5621    -9.1044    29.6960  0.0  0.0  ?  ?  ?  ?  ?  .    261  HOH B   H1     1
+ATOM    845 H   H2   . HOH  B ?   261 .     0.7426    -9.2960    31.1868  0.0  0.0  ?  ?  ?  ?  ?  .    261  HOH B   H2     1
+ATOM    846 O   O    . HOH  B ?   262 .    -5.5157    11.8826    17.4641  0.0  0.0  ?  ?  ?  ?  ?  .    262  HOH B    O     1
+ATOM    847 H   H1   . HOH  B ?   262 .    -5.2617    12.2274    16.6080  0.0  0.0  ?  ?  ?  ?  ?  .    262  HOH B   H1     1
+ATOM    848 H   H2   . HOH  B ?   262 .    -6.4456    12.0959    17.5424  0.0  0.0  ?  ?  ?  ?  ?  .    262  HOH B   H2     1
+ATOM    849 O   O    . HOH  B ?   263 .     2.1475     5.9704    30.9247  0.0  0.0  ?  ?  ?  ?  ?  .    263  HOH B    O     1
+ATOM    850 H   H1   . HOH  B ?   263 .     1.9011     5.1642    31.3782  0.0  0.0  ?  ?  ?  ?  ?  .    263  HOH B   H1     1
+ATOM    851 H   H2   . HOH  B ?   263 .     2.3117     6.6000    31.6267  0.0  0.0  ?  ?  ?  ?  ?  .    263  HOH B   H2     1
+ATOM    852 O   O    . HOH  B ?   264 .    -9.9472     5.3803     7.5977  0.0  0.0  ?  ?  ?  ?  ?  .    264  HOH B    O     1
+ATOM    853 H   H1   . HOH  B ?   264 .    -9.2428     5.7626     7.0742  0.0  0.0  ?  ?  ?  ?  ?  .    264  HOH B   H1     1
+ATOM    854 H   H2   . HOH  B ?   264 .   -10.0427     5.9746     8.3419  0.0  0.0  ?  ?  ?  ?  ?  .    264  HOH B   H2     1
+ATOM    855 O   O    . HOH  B ?   265 .    -9.9564    16.3361    32.1156  0.0  0.0  ?  ?  ?  ?  ?  .    265  HOH B    O     1
+ATOM    856 H   H1   . HOH  B ?   265 .    -9.6168    16.3273    31.2207  0.0  0.0  ?  ?  ?  ?  ?  .    265  HOH B   H1     1
+ATOM    857 H   H2   . HOH  B ?   265 .    -9.4499    17.0175    32.5577  0.0  0.0  ?  ?  ?  ?  ?  .    265  HOH B   H2     1
+ATOM    858 O   O    . HOH  B ?   266 .   -12.7576     0.1137    32.1773  0.0  0.0  ?  ?  ?  ?  ?  .    266  HOH B    O     1
+ATOM    859 H   H1   . HOH  B ?   266 .   -13.4064     0.5482    31.6237  0.0  0.0  ?  ?  ?  ?  ?  .    266  HOH B   H1     1
+ATOM    860 H   H2   . HOH  B ?   266 .   -12.6425     0.7048    32.9214  0.0  0.0  ?  ?  ?  ?  ?  .    266  HOH B   H2     1
+ATOM    861 O   O    . HOH  B ?   267 .   -20.5092    -2.0222    26.9351  0.0  0.0  ?  ?  ?  ?  ?  .    267  HOH B    O     1
+ATOM    862 H   H1   . HOH  B ?   267 .   -20.5744    -2.9543    27.1429  0.0  0.0  ?  ?  ?  ?  ?  .    267  HOH B   H1     1
+ATOM    863 H   H2   . HOH  B ?   267 .   -20.6864    -1.5784    27.7645  0.0  0.0  ?  ?  ?  ?  ?  .    267  HOH B   H2     1
+ATOM    864 O   O    . HOH  B ?   268 .    -9.1661    -1.6299    25.3393  0.0  0.0  ?  ?  ?  ?  ?  .    268  HOH B    O     1
+ATOM    865 H   H1   . HOH  B ?   268 .    -9.8795    -2.1723    25.0030  0.0  0.0  ?  ?  ?  ?  ?  .    268  HOH B   H1     1
+ATOM    866 H   H2   . HOH  B ?   268 .    -9.4526    -1.3729    26.2157  0.0  0.0  ?  ?  ?  ?  ?  .    268  HOH B   H2     1
+ATOM    867 O   O    . HOH  B ?   269 .    -7.1113     9.1874     7.8355  0.0  0.0  ?  ?  ?  ?  ?  .    269  HOH B    O     1
+ATOM    868 H   H1   . HOH  B ?   269 .    -7.7991     9.8303     8.0082  0.0  0.0  ?  ?  ?  ?  ?  .    269  HOH B   H1     1
+ATOM    869 H   H2   . HOH  B ?   269 .    -6.7560     9.4391     6.9831  0.0  0.0  ?  ?  ?  ?  ?  .    269  HOH B   H2     1
+ATOM    870 O   O    . HOH  B ?   270 .    -9.6606    -1.8225    21.5605  0.0  0.0  ?  ?  ?  ?  ?  .    270  HOH B    O     1
+ATOM    871 H   H1   . HOH  B ?   270 .    -8.7147    -1.9291    21.6606  0.0  0.0  ?  ?  ?  ?  ?  .    270  HOH B   H1     1
+ATOM    872 H   H2   . HOH  B ?   270 .   -10.0127    -2.7081    21.6502  0.0  0.0  ?  ?  ?  ?  ?  .    270  HOH B   H2     1
+ATOM    873 O   O    . HOH  B ?   271 .   -16.7702    -3.8106    33.7988  0.0  0.0  ?  ?  ?  ?  ?  .    271  HOH B    O     1
+ATOM    874 H   H1   . HOH  B ?   271 .   -16.1300    -4.4655    34.0772  0.0  0.0  ?  ?  ?  ?  ?  .    271  HOH B   H1     1
+ATOM    875 H   H2   . HOH  B ?   271 .   -17.0432    -4.0973    32.9273  0.0  0.0  ?  ?  ?  ?  ?  .    271  HOH B   H2     1
+ATOM    876 O   O    . HOH  B ?   272 .   -19.3563     3.7774    35.3216  0.0  0.0  ?  ?  ?  ?  ?  .    272  HOH B    O     1
+ATOM    877 H   H1   . HOH  B ?   272 .   -18.7794     4.5372    35.2431  0.0  0.0  ?  ?  ?  ?  ?  .    272  HOH B   H1     1
+ATOM    878 H   H2   . HOH  B ?   272 .   -19.2579     3.4942    36.2306  0.0  0.0  ?  ?  ?  ?  ?  .    272  HOH B   H2     1
+ATOM    879 O   O    . HOH  B ?   273 .    -8.3376     1.8376    35.4030  0.0  0.0  ?  ?  ?  ?  ?  .    273  HOH B    O     1
+ATOM    880 H   H1   . HOH  B ?   273 .    -9.1022     2.3478    35.1361  0.0  0.0  ?  ?  ?  ?  ?  .    273  HOH B   H1     1
+ATOM    881 H   H2   . HOH  B ?   273 .    -7.8295     1.7282    34.5992  0.0  0.0  ?  ?  ?  ?  ?  .    273  HOH B   H2     1
+ATOM    882 O   O    . HOH  B ?   274 .     8.0596   -10.7529    24.9108  0.0  0.0  ?  ?  ?  ?  ?  .    274  HOH B    O     1
+ATOM    883 H   H1   . HOH  B ?   274 .     7.4485   -11.4775    24.7775  0.0  0.0  ?  ?  ?  ?  ?  .    274  HOH B   H1     1
+ATOM    884 H   H2   . HOH  B ?   274 .     7.8415   -10.4115    25.7780  0.0  0.0  ?  ?  ?  ?  ?  .    274  HOH B   H2     1
+ATOM    885 O   O    . HOH  B ?   275 .     6.0162     0.2783     8.9640  0.0  0.0  ?  ?  ?  ?  ?  .    275  HOH B    O     1
+ATOM    886 H   H1   . HOH  B ?   275 .     6.5777     0.8496     9.4880  0.0  0.0  ?  ?  ?  ?  ?  .    275  HOH B   H1     1
+ATOM    887 H   H2   . HOH  B ?   275 .     6.5864    -0.4450     8.7033  0.0  0.0  ?  ?  ?  ?  ?  .    275  HOH B   H2     1
+ATOM    888 O   O    . HOH  B ?   276 .    -3.4755    -7.4812     8.7173  0.0  0.0  ?  ?  ?  ?  ?  .    276  HOH B    O     1
+ATOM    889 H   H1   . HOH  B ?   276 .    -4.3769    -7.7956     8.7863  0.0  0.0  ?  ?  ?  ?  ?  .    276  HOH B   H1     1
+ATOM    890 H   H2   . HOH  B ?   276 .    -3.5473    -6.6461     8.2551  0.0  0.0  ?  ?  ?  ?  ?  .    276  HOH B   H2     1
+ATOM    891 O   O    . HOH  B ?   277 .   -19.0802    -8.8646    31.4419  0.0  0.0  ?  ?  ?  ?  ?  .    277  HOH B    O     1
+ATOM    892 H   H1   . HOH  B ?   277 .   -19.0644    -9.4624    32.1894  0.0  0.0  ?  ?  ?  ?  ?  .    277  HOH B   H1     1
+ATOM    893 H   H2   . HOH  B ?   277 .   -18.2481    -9.0178    30.9944  0.0  0.0  ?  ?  ?  ?  ?  .    277  HOH B   H2     1
+ATOM    894 O   O    . HOH  B ?   278 .   -10.6105    -4.3870    21.7829  0.0  0.0  ?  ?  ?  ?  ?  .    278  HOH B    O     1
+ATOM    895 H   H1   . HOH  B ?   278 .   -10.5936    -5.1202    22.3980  0.0  0.0  ?  ?  ?  ?  ?  .    278  HOH B   H1     1
+ATOM    896 H   H2   . HOH  B ?   278 .   -10.8320    -4.7852    20.9410  0.0  0.0  ?  ?  ?  ?  ?  .    278  HOH B   H2     1
+ATOM    897 O   O    . HOH  B ?   279 .    -5.0028    16.6315    27.6159  0.0  0.0  ?  ?  ?  ?  ?  .    279  HOH B    O     1
+ATOM    898 H   H1   . HOH  B ?   279 .    -5.4380    15.8179    27.3611  0.0  0.0  ?  ?  ?  ?  ?  .    279  HOH B   H1     1
+ATOM    899 H   H2   . HOH  B ?   279 .    -5.5473    16.9848    28.3194  0.0  0.0  ?  ?  ?  ?  ?  .    279  HOH B   H2     1
+ATOM    900 O   O    . HOH  B ?   280 .    -5.2124    -6.3204    33.5499  0.0  0.0  ?  ?  ?  ?  ?  .    280  HOH B    O     1
+ATOM    901 H   H1   . HOH  B ?   280 .    -6.0090    -5.9291    33.1913  0.0  0.0  ?  ?  ?  ?  ?  .    280  HOH B   H1     1
+ATOM    902 H   H2   . HOH  B ?   280 .    -4.7230    -6.6150    32.7818  0.0  0.0  ?  ?  ?  ?  ?  .    280  HOH B   H2     1
+ATOM    903 O   O    . HOH  B ?   281 .    -3.4914    18.7404    28.6678  0.0  0.0  ?  ?  ?  ?  ?  .    281  HOH B    O     1
+ATOM    904 H   H1   . HOH  B ?   281 .    -3.7719    18.0100    28.1163  0.0  0.0  ?  ?  ?  ?  ?  .    281  HOH B   H1     1
+ATOM    905 H   H2   . HOH  B ?   281 .    -3.5216    18.3934    29.5593  0.0  0.0  ?  ?  ?  ?  ?  .    281  HOH B   H2     1
+ATOM    906 O   O    . HOH  B ?   282 .   -10.8314    -3.6075    34.7863  0.0  0.0  ?  ?  ?  ?  ?  .    282  HOH B    O     1
+ATOM    907 H   H1   . HOH  B ?   282 .   -11.5137    -3.1116    34.3338  0.0  0.0  ?  ?  ?  ?  ?  .    282  HOH B   H1     1
+ATOM    908 H   H2   . HOH  B ?   282 .   -10.0107    -3.2610    34.4363  0.0  0.0  ?  ?  ?  ?  ?  .    282  HOH B   H2     1
+ATOM    909 O   O    . HOH  B ?   283 .   -11.9215    -4.8056    26.2573  0.0  0.0  ?  ?  ?  ?  ?  .    283  HOH B    O     1
+ATOM    910 H   H1   . HOH  B ?   283 .   -11.8249    -5.7444    26.4167  0.0  0.0  ?  ?  ?  ?  ?  .    283  HOH B   H1     1
+ATOM    911 H   H2   . HOH  B ?   283 .   -11.2477    -4.3991    26.8023  0.0  0.0  ?  ?  ?  ?  ?  .    283  HOH B   H2     1
+ATOM    912 O   O    . HOH  B ?   284 .    -3.1212    18.8700    12.2760  0.0  0.0  ?  ?  ?  ?  ?  .    284  HOH B    O     1
+ATOM    913 H   H1   . HOH  B ?   284 .    -2.8894    18.0332    12.6787  0.0  0.0  ?  ?  ?  ?  ?  .    284  HOH B   H1     1
+ATOM    914 H   H2   . HOH  B ?   284 .    -3.6363    18.6311    11.5055  0.0  0.0  ?  ?  ?  ?  ?  .    284  HOH B   H2     1
+ATOM    915 O   O    . HOH  B ?   285 .   -11.2674    15.6009    13.3560  0.0  0.0  ?  ?  ?  ?  ?  .    285  HOH B    O     1
+ATOM    916 H   H1   . HOH  B ?   285 .   -12.1255    15.2026    13.2103  0.0  0.0  ?  ?  ?  ?  ?  .    285  HOH B   H1     1
+ATOM    917 H   H2   . HOH  B ?   285 .   -11.0202    15.9572    12.5027  0.0  0.0  ?  ?  ?  ?  ?  .    285  HOH B   H2     1
+ATOM    918 O   O    . HOH  B ?   286 .    -1.8667    17.7551    35.1297  0.0  0.0  ?  ?  ?  ?  ?  .    286  HOH B    O     1
+ATOM    919 H   H1   . HOH  B ?   286 .    -2.3471    16.9280    35.0950  0.0  0.0  ?  ?  ?  ?  ?  .    286  HOH B   H1     1
+ATOM    920 H   H2   . HOH  B ?   286 .    -1.3255    17.6856    35.9162  0.0  0.0  ?  ?  ?  ?  ?  .    286  HOH B   H2     1
+ATOM    921 O   O    . HOH  B ?   287 .   -18.3793    -4.2062    17.0563  0.0  0.0  ?  ?  ?  ?  ?  .    287  HOH B    O     1
+ATOM    922 H   H1   . HOH  B ?   287 .   -18.7436    -4.8171    16.4158  0.0  0.0  ?  ?  ?  ?  ?  .    287  HOH B   H1     1
+ATOM    923 H   H2   . HOH  B ?   287 .   -18.0205    -3.4920    16.5297  0.0  0.0  ?  ?  ?  ?  ?  .    287  HOH B   H2     1
+ATOM    924 O   O    . HOH  B ?   288 .    -9.0734    11.1360    27.4775  0.0  0.0  ?  ?  ?  ?  ?  .    288  HOH B    O     1
+ATOM    925 H   H1   . HOH  B ?   288 .    -8.6341    10.2880    27.5415  0.0  0.0  ?  ?  ?  ?  ?  .    288  HOH B   H1     1
+ATOM    926 H   H2   . HOH  B ?   288 .    -9.7488    11.0067    26.8117  0.0  0.0  ?  ?  ?  ?  ?  .    288  HOH B   H2     1
+ATOM    927 O   O    . HOH  B ?   289 .    -8.7920    14.3903    13.8907  0.0  0.0  ?  ?  ?  ?  ?  .    289  HOH B    O     1
+ATOM    928 H   H1   . HOH  B ?   289 .    -8.7744    15.0346    14.5984  0.0  0.0  ?  ?  ?  ?  ?  .    289  HOH B   H1     1
+ATOM    929 H   H2   . HOH  B ?   289 .    -9.6527    14.5011    13.4867  0.0  0.0  ?  ?  ?  ?  ?  .    289  HOH B   H2     1
+ATOM    930 O   O    . HOH  B ?   290 .   -18.0329     7.7193    17.1747  0.0  0.0  ?  ?  ?  ?  ?  .    290  HOH B    O     1
+ATOM    931 H   H1   . HOH  B ?   290 .   -17.6181     7.9610    18.0028  0.0  0.0  ?  ?  ?  ?  ?  .    290  HOH B   H1     1
+ATOM    932 H   H2   . HOH  B ?   290 .   -17.3089     7.4311    16.6188  0.0  0.0  ?  ?  ?  ?  ?  .    290  HOH B   H2     1
+ATOM    933 O   O    . HOH  B ?   291 .    -2.8095     3.2329    11.8781  0.0  0.0  ?  ?  ?  ?  ?  .    291  HOH B    O     1
+ATOM    934 H   H1   . HOH  B ?   291 .    -3.5865     2.6777    11.8134  0.0  0.0  ?  ?  ?  ?  ?  .    291  HOH B   H1     1
+ATOM    935 H   H2   . HOH  B ?   291 .    -2.6837     3.5736    10.9925  0.0  0.0  ?  ?  ?  ?  ?  .    291  HOH B   H2     1
+ATOM    936 O   O    . HOH  B ?   292 .   -18.5986    -6.0438    19.1451  0.0  0.0  ?  ?  ?  ?  ?  .    292  HOH B    O     1
+ATOM    937 H   H1   . HOH  B ?   292 .   -18.5231    -5.4660    18.3857  0.0  0.0  ?  ?  ?  ?  ?  .    292  HOH B   H1     1
+ATOM    938 H   H2   . HOH  B ?   292 .   -18.2667    -5.5234    19.8766  0.0  0.0  ?  ?  ?  ?  ?  .    292  HOH B   H2     1
+ATOM    939 O   O    . HOH  B ?   293 .    -9.9099    16.3215    15.6564  0.0  0.0  ?  ?  ?  ?  ?  .    293  HOH B    O     1
+ATOM    940 H   H1   . HOH  B ?   293 .   -10.4619    16.1790    14.8875  0.0  0.0  ?  ?  ?  ?  ?  .    293  HOH B   H1     1
+ATOM    941 H   H2   . HOH  B ?   293 .   -10.4478    16.8535    16.2428  0.0  0.0  ?  ?  ?  ?  ?  .    293  HOH B   H2     1
+ATOM    942 O   O    . HOH  B ?   294 .    -7.9322     8.6203    27.8042  0.0  0.0  ?  ?  ?  ?  ?  .    294  HOH B    O     1
+ATOM    943 H   H1   . HOH  B ?   294 .    -8.5340     7.9043    27.6007  0.0  0.0  ?  ?  ?  ?  ?  .    294  HOH B   H1     1
+ATOM    944 H   H2   . HOH  B ?   294 .    -7.5253     8.3640    28.6318  0.0  0.0  ?  ?  ?  ?  ?  .    294  HOH B   H2     1
+ATOM    945 O   O    . HOH  B ?   295 .     7.3755    15.3857    18.5989  0.0  0.0  ?  ?  ?  ?  ?  .    295  HOH B    O     1
+ATOM    946 H   H1   . HOH  B ?   295 .     7.4089    15.7796    19.4707  0.0  0.0  ?  ?  ?  ?  ?  .    295  HOH B   H1     1
+ATOM    947 H   H2   . HOH  B ?   295 .     6.4419    15.3359    18.3937  0.0  0.0  ?  ?  ?  ?  ?  .    295  HOH B   H2     1
+ATOM    948 O   O    . HOH  B ?   296 .    -6.3469    -4.8148     9.1442  0.0  0.0  ?  ?  ?  ?  ?  .    296  HOH B    O     1
+ATOM    949 H   H1   . HOH  B ?   296 .    -6.9264    -5.2079     8.4916  0.0  0.0  ?  ?  ?  ?  ?  .    296  HOH B   H1     1
+ATOM    950 H   H2   . HOH  B ?   296 .    -6.4857    -5.3372     9.9342  0.0  0.0  ?  ?  ?  ?  ?  .    296  HOH B   H2     1
+ATOM    951 O   O    . HOH  B ?   297 .   -14.9173    17.5287    25.6595  0.0  0.0  ?  ?  ?  ?  ?  .    297  HOH B    O     1
+ATOM    952 H   H1   . HOH  B ?   297 .   -14.8684    17.9860    26.4990  0.0  0.0  ?  ?  ?  ?  ?  .    297  HOH B   H1     1
+ATOM    953 H   H2   . HOH  B ?   297 .   -15.2057    18.1975    25.0384  0.0  0.0  ?  ?  ?  ?  ?  .    297  HOH B   H2     1
+ATOM    954 O   O    . HOH  B ?   298 .    -9.2948     9.1575    13.4781  0.0  0.0  ?  ?  ?  ?  ?  .    298  HOH B    O     1
+ATOM    955 H   H1   . HOH  B ?   298 .    -9.9349     8.6037    13.0312  0.0  0.0  ?  ?  ?  ?  ?  .    298  HOH B   H1     1
+ATOM    956 H   H2   . HOH  B ?   298 .    -9.7736     9.9606    13.6827  0.0  0.0  ?  ?  ?  ?  ?  .    298  HOH B   H2     1
+ATOM    957 O   O    . HOH  B ?   299 .    -6.6996    -6.6584    11.3018  0.0  0.0  ?  ?  ?  ?  ?  .    299  HOH B    O     1
+ATOM    958 H   H1   . HOH  B ?   299 .    -6.3075    -6.2156    12.0544  0.0  0.0  ?  ?  ?  ?  ?  .    299  HOH B   H1     1
+ATOM    959 H   H2   . HOH  B ?   299 .    -7.1470    -7.4173    11.6762  0.0  0.0  ?  ?  ?  ?  ?  .    299  HOH B   H2     1
+ATOM    960 O   O    . HOH  B ?   300 .   -17.1338    12.8892    26.1392  0.0  0.0  ?  ?  ?  ?  ?  .    300  HOH B    O     1
+ATOM    961 H   H1   . HOH  B ?   300 .   -16.2505    12.5241    26.1919  0.0  0.0  ?  ?  ?  ?  ?  .    300  HOH B   H1     1
+ATOM    962 H   H2   . HOH  B ?   300 .   -16.9986    13.8188    25.9551  0.0  0.0  ?  ?  ?  ?  ?  .    300  HOH B   H2     1
+ATOM    963 O   O    . HOH  B ?   301 .   -20.9486     9.7566    11.2963  0.0  0.0  ?  ?  ?  ?  ?  .    301  HOH B    O     1
+ATOM    964 H   H1   . HOH  B ?   301 .   -20.0463     9.6062    11.0145  0.0  0.0  ?  ?  ?  ?  ?  .    301  HOH B   H1     1
+ATOM    965 H   H2   . HOH  B ?   301 .   -21.4370     9.8792    10.4823  0.0  0.0  ?  ?  ?  ?  ?  .    301  HOH B   H2     1
+ATOM    966 O   O    . HOH  B ?   302 .    -4.2826    13.0402    12.2710  0.0  0.0  ?  ?  ?  ?  ?  .    302  HOH B    O     1
+ATOM    967 H   H1   . HOH  B ?   302 .    -4.3365    12.5107    11.4754  0.0  0.0  ?  ?  ?  ?  ?  .    302  HOH B   H1     1
+ATOM    968 H   H2   . HOH  B ?   302 .    -5.1340    13.4736    12.3291  0.0  0.0  ?  ?  ?  ?  ?  .    302  HOH B   H2     1
+ATOM    969 O   O    . HOH  B ?   303 .    -2.9770    10.1332    29.3842  0.0  0.0  ?  ?  ?  ?  ?  .    303  HOH B    O     1
+ATOM    970 H   H1   . HOH  B ?   303 .    -3.3138    10.9826    29.6694  0.0  0.0  ?  ?  ?  ?  ?  .    303  HOH B   H1     1
+ATOM    971 H   H2   . HOH  B ?   303 .    -3.3766     9.5030    29.9837  0.0  0.0  ?  ?  ?  ?  ?  .    303  HOH B   H2     1
+ATOM    972 O   O    . HOH  B ?   304 .    -8.1849    13.4186    28.6829  0.0  0.0  ?  ?  ?  ?  ?  .    304  HOH B    O     1
+ATOM    973 H   H1   . HOH  B ?   304 .    -8.4528    12.6323    28.2073  0.0  0.0  ?  ?  ?  ?  ?  .    304  HOH B   H1     1
+ATOM    974 H   H2   . HOH  B ?   304 .    -7.5979    13.8752    28.0803  0.0  0.0  ?  ?  ?  ?  ?  .    304  HOH B   H2     1
+ATOM    975 O   O    . HOH  B ?   305 .   -15.2372    10.3552    23.2484  0.0  0.0  ?  ?  ?  ?  ?  .    305  HOH B    O     1
+ATOM    976 H   H1   . HOH  B ?   305 .   -14.5525    10.9950    23.4434  0.0  0.0  ?  ?  ?  ?  ?  .    305  HOH B   H1     1
+ATOM    977 H   H2   . HOH  B ?   305 .   -14.8853     9.5231    23.5648  0.0  0.0  ?  ?  ?  ?  ?  .    305  HOH B   H2     1
+ATOM    978 O   O    . HOH  B ?   306 .   -14.9997     9.9159    13.2806  0.0  0.0  ?  ?  ?  ?  ?  .    306  HOH B    O     1
+ATOM    979 H   H1   . HOH  B ?   306 .   -14.1998    10.2867    13.6533  0.0  0.0  ?  ?  ?  ?  ?  .    306  HOH B   H1     1
+ATOM    980 H   H2   . HOH  B ?   306 .   -15.6973    10.2152    13.8638  0.0  0.0  ?  ?  ?  ?  ?  .    306  HOH B   H2     1
+ATOM    981 O   O    . HOH  B ?   307 .    10.0534    10.6241    35.5821  0.0  0.0  ?  ?  ?  ?  ?  .    307  HOH B    O     1
+ATOM    982 H   H1   . HOH  B ?   307 .     9.6055    10.9857    36.3469  0.0  0.0  ?  ?  ?  ?  ?  .    307  HOH B   H1     1
+ATOM    983 H   H2   . HOH  B ?   307 .     9.7692     9.7107    35.5471  0.0  0.0  ?  ?  ?  ?  ?  .    307  HOH B   H2     1
+ATOM    984 O   O    . HOH  B ?   308 .    -2.6430    16.5351    13.6173  0.0  0.0  ?  ?  ?  ?  ?  .    308  HOH B    O     1
+ATOM    985 H   H1   . HOH  B ?   308 .    -3.2966    16.1262    14.1846  0.0  0.0  ?  ?  ?  ?  ?  .    308  HOH B   H1     1
+ATOM    986 H   H2   . HOH  B ?   308 .    -2.3424    15.8266    13.0482  0.0  0.0  ?  ?  ?  ?  ?  .    308  HOH B   H2     1
+ATOM    987 O   O    . HOH  B ?   309 .   -18.2341     7.2811    12.2322  0.0  0.0  ?  ?  ?  ?  ?  .    309  HOH B    O     1
+ATOM    988 H   H1   . HOH  B ?   309 .   -18.6750     7.4726    13.0600  0.0  0.0  ?  ?  ?  ?  ?  .    309  HOH B   H1     1
+ATOM    989 H   H2   . HOH  B ?   309 .   -17.3113     7.1859    12.4683  0.0  0.0  ?  ?  ?  ?  ?  .    309  HOH B   H2     1
+ATOM    990 O   O    . HOH  B ?   310 .    -6.1061    16.5359    13.4279  0.0  0.0  ?  ?  ?  ?  ?  .    310  HOH B    O     1
+ATOM    991 H   H1   . HOH  B ?   310 .    -5.5317    16.1948    14.1134  0.0  0.0  ?  ?  ?  ?  ?  .    310  HOH B   H1     1
+ATOM    992 H   H2   . HOH  B ?   310 .    -6.2730    15.7846    12.8587  0.0  0.0  ?  ?  ?  ?  ?  .    310  HOH B   H2     1
+ATOM    993 O   O    . HOH  B ?   311 .     4.7608    13.5416    20.1848  0.0  0.0  ?  ?  ?  ?  ?  .    311  HOH B    O     1
+ATOM    994 H   H1   . HOH  B ?   311 .     5.4275    12.9327    19.8668  0.0  0.0  ?  ?  ?  ?  ?  .    311  HOH B   H1     1
+ATOM    995 H   H2   . HOH  B ?   311 .     4.6268    14.1511    19.4590  0.0  0.0  ?  ?  ?  ?  ?  .    311  HOH B   H2     1
+ATOM    996 O   O    . HOH  B ?   312 .   -13.1042     8.2785    10.1528  0.0  0.0  ?  ?  ?  ?  ?  .    312  HOH B    O     1
+ATOM    997 H   H1   . HOH  B ?   312 .   -13.7820     8.6778     9.6075  0.0  0.0  ?  ?  ?  ?  ?  .    312  HOH B   H1     1
+ATOM    998 H   H2   . HOH  B ?   312 .   -13.4611     7.4230    10.3913  0.0  0.0  ?  ?  ?  ?  ?  .    312  HOH B   H2     1
+ATOM    999 O   O    . HOH  B ?   313 .   -14.4244    15.6267    36.5476  0.0  0.0  ?  ?  ?  ?  ?  .    313  HOH B    O     1
+ATOM   1000 H   H1   . HOH  B ?   313 .   -15.0035    15.2496    35.8853  0.0  0.0  ?  ?  ?  ?  ?  .    313  HOH B   H1     1
+ATOM   1001 H   H2   . HOH  B ?   313 .   -14.8956    15.5106    37.3726  0.0  0.0  ?  ?  ?  ?  ?  .    313  HOH B   H2     1
+ATOM   1002 O   O    . HOH  B ?   314 .   -14.2859    12.3661    10.3733  0.0  0.0  ?  ?  ?  ?  ?  .    314  HOH B    O     1
+ATOM   1003 H   H1   . HOH  B ?   314 .   -14.0581    12.8715     9.5929  0.0  0.0  ?  ?  ?  ?  ?  .    314  HOH B   H1     1
+ATOM   1004 H   H2   . HOH  B ?   314 .   -13.4459    12.1828    10.7941  0.0  0.0  ?  ?  ?  ?  ?  .    314  HOH B   H2     1
+ATOM   1005 O   O    . HOH  B ?   315 .   -10.4136    11.5154    23.4574  0.0  0.0  ?  ?  ?  ?  ?  .    315  HOH B    O     1
+ATOM   1006 H   H1   . HOH  B ?   315 .   -10.5286    11.0463    24.2838  0.0  0.0  ?  ?  ?  ?  ?  .    315  HOH B   H1     1
+ATOM   1007 H   H2   . HOH  B ?   315 .   -10.1844    10.8345    22.8249  0.0  0.0  ?  ?  ?  ?  ?  .    315  HOH B   H2     1
+ATOM   1008 O   O    . HOH  B ?   316 .    -4.6133    14.5089    20.2875  0.0  0.0  ?  ?  ?  ?  ?  .    316  HOH B    O     1
+ATOM   1009 H   H1   . HOH  B ?   316 .    -3.6814    14.6470    20.4567  0.0  0.0  ?  ?  ?  ?  ?  .    316  HOH B   H1     1
+ATOM   1010 H   H2   . HOH  B ?   316 .    -4.7807    14.9773    19.4696  0.0  0.0  ?  ?  ?  ?  ?  .    316  HOH B   H2     1
+ATOM   1011 O   O    . HOH  B ?   317 .    -9.9761    -6.4228    12.7605  0.0  0.0  ?  ?  ?  ?  ?  .    317  HOH B    O     1
+ATOM   1012 H   H1   . HOH  B ?   317 .   -10.2388    -5.8092    12.0744  0.0  0.0  ?  ?  ?  ?  ?  .    317  HOH B   H1     1
+ATOM   1013 H   H2   . HOH  B ?   317 .   -10.0139    -7.2823    12.3411  0.0  0.0  ?  ?  ?  ?  ?  .    317  HOH B   H2     1
+ATOM   1014 O   O    . HOH  B ?   318 .   -16.4773     8.1279    19.4980  0.0  0.0  ?  ?  ?  ?  ?  .    318  HOH B    O     1
+ATOM   1015 H   H1   . HOH  B ?   318 .   -16.3421     9.0468    19.7293  0.0  0.0  ?  ?  ?  ?  ?  .    318  HOH B   H1     1
+ATOM   1016 H   H2   . HOH  B ?   318 .   -15.6639     7.6935    19.7548  0.0  0.0  ?  ?  ?  ?  ?  .    318  HOH B   H2     1
+ATOM   1017 O   O    . HOH  B ?   319 .   -15.5445     3.3293     9.3628  0.0  0.0  ?  ?  ?  ?  ?  .    319  HOH B    O     1
+ATOM   1018 H   H1   . HOH  B ?   319 .   -15.3287     4.1394     8.9007  0.0  0.0  ?  ?  ?  ?  ?  .    319  HOH B   H1     1
+ATOM   1019 H   H2   . HOH  B ?   319 .   -15.1666     3.4425    10.2349  0.0  0.0  ?  ?  ?  ?  ?  .    319  HOH B   H2     1
+ATOM   1020 O   O    . HOH  B ?   320 .   -16.0394     6.9087    15.4838  0.0  0.0  ?  ?  ?  ?  ?  .    320  HOH B    O     1
+ATOM   1021 H   H1   . HOH  B ?   320 .   -15.8460     7.1085    14.5679  0.0  0.0  ?  ?  ?  ?  ?  .    320  HOH B   H1     1
+ATOM   1022 H   H2   . HOH  B ?   320 .   -16.2978     5.9871    15.4790  0.0  0.0  ?  ?  ?  ?  ?  .    320  HOH B   H2     1
+ATOM   1023 O   O    . HOH  B ?   321 .    -7.9520    18.5513    20.8420  0.0  0.0  ?  ?  ?  ?  ?  .    321  HOH B    O     1
+ATOM   1024 H   H1   . HOH  B ?   321 .    -7.5744    17.9328    21.4674  0.0  0.0  ?  ?  ?  ?  ?  .    321  HOH B   H1     1
+ATOM   1025 H   H2   . HOH  B ?   321 .    -8.4803    19.1425    21.3784  0.0  0.0  ?  ?  ?  ?  ?  .    321  HOH B   H2     1
+ATOM   1026 O   O    . HOH  B ?   322 .    -9.6071    17.9225     8.7792  0.0  0.0  ?  ?  ?  ?  ?  .    322  HOH B    O     1
+ATOM   1027 H   H1   . HOH  B ?   322 .    -9.7070    17.9041     7.8274  0.0  0.0  ?  ?  ?  ?  ?  .    322  HOH B   H1     1
+ATOM   1028 H   H2   . HOH  B ?   322 .   -10.1339    18.6703     9.0613  0.0  0.0  ?  ?  ?  ?  ?  .    322  HOH B   H2     1
+ATOM   1029 O   O    . HOH  B ?   323 .   -10.1087     2.3780    24.9999  0.0  0.0  ?  ?  ?  ?  ?  .    323  HOH B    O     1
+ATOM   1030 H   H1   . HOH  B ?   323 .   -10.1008     1.6275    24.4059  0.0  0.0  ?  ?  ?  ?  ?  .    323  HOH B   H1     1
+ATOM   1031 H   H2   . HOH  B ?   323 .    -9.4177     2.9524    24.6701  0.0  0.0  ?  ?  ?  ?  ?  .    323  HOH B   H2     1
+ATOM   1032 O   O    . HOH  B ?   324 .   -13.6231    14.1572    12.9127  0.0  0.0  ?  ?  ?  ?  ?  .    324  HOH B    O     1
+ATOM   1033 H   H1   . HOH  B ?   324 .   -13.1247    13.4556    12.4937  0.0  0.0  ?  ?  ?  ?  ?  .    324  HOH B   H1     1
+ATOM   1034 H   H2   . HOH  B ?   324 .   -14.3098    14.3735    12.2820  0.0  0.0  ?  ?  ?  ?  ?  .    324  HOH B   H2     1
+ATOM   1035 O   O    . HOH  B ?   325 .   -19.0137     5.6080    10.1359  0.0  0.0  ?  ?  ?  ?  ?  .    325  HOH B    O     1
+ATOM   1036 H   H1   . HOH  B ?   325 .   -18.8580     6.1390    10.9169  0.0  0.0  ?  ?  ?  ?  ?  .    325  HOH B   H1     1
+ATOM   1037 H   H2   . HOH  B ?   325 .   -18.4736     6.0141     9.4580  0.0  0.0  ?  ?  ?  ?  ?  .    325  HOH B   H2     1
+ATOM   1038 O   O    . HOH  B ?   326 .   -13.1936    14.9738    20.4461  0.0  0.0  ?  ?  ?  ?  ?  .    326  HOH B    O     1
+ATOM   1039 H   H1   . HOH  B ?   326 .   -13.3407    15.9158    20.3610  0.0  0.0  ?  ?  ?  ?  ?  .    326  HOH B   H1     1
+ATOM   1040 H   H2   . HOH  B ?   326 .   -12.2437    14.8728    20.3853  0.0  0.0  ?  ?  ?  ?  ?  .    326  HOH B   H2     1
+ATOM   1041 O   O    . HOH  B ?   327 .   -10.7800    13.3827    17.9922  0.0  0.0  ?  ?  ?  ?  ?  .    327  HOH B    O     1
+ATOM   1042 H   H1   . HOH  B ?   327 .   -10.6918    13.8416    18.8275  0.0  0.0  ?  ?  ?  ?  ?  .    327  HOH B   H1     1
+ATOM   1043 H   H2   . HOH  B ?   327 .   -11.0180    14.0667    17.3664  0.0  0.0  ?  ?  ?  ?  ?  .    327  HOH B   H2     1
+ATOM   1044 O   O    . HOH  B ?   328 .    -7.4993    -9.7318    15.3398  0.0  0.0  ?  ?  ?  ?  ?  .    328  HOH B    O     1
+ATOM   1045 H   H1   . HOH  B ?   328 .    -6.6732   -10.1294    15.0645  0.0  0.0  ?  ?  ?  ?  ?  .    328  HOH B   H1     1
+ATOM   1046 H   H2   . HOH  B ?   328 .    -7.4909    -9.7976    16.2947  0.0  0.0  ?  ?  ?  ?  ?  .    328  HOH B   H2     1
+ATOM   1047 O   O    . HOH  B ?   329 .    -9.0321    11.0931     8.3023  0.0  0.0  ?  ?  ?  ?  ?  .    329  HOH B    O     1
+ATOM   1048 H   H1   . HOH  B ?   329 .    -9.8622    10.6555     8.4911  0.0  0.0  ?  ?  ?  ?  ?  .    329  HOH B   H1     1
+ATOM   1049 H   H2   . HOH  B ?   329 .    -9.0213    11.1864     7.3497  0.0  0.0  ?  ?  ?  ?  ?  .    329  HOH B   H2     1
+ATOM   1050 O   O    . HOH  B ?   330 .   -18.1167     3.0146    10.2739  0.0  0.0  ?  ?  ?  ?  ?  .    330  HOH B    O     1
+ATOM   1051 H   H1   . HOH  B ?   330 .   -18.5122     3.8824    10.1921  0.0  0.0  ?  ?  ?  ?  ?  .    330  HOH B   H1     1
+ATOM   1052 H   H2   . HOH  B ?   330 .   -17.2827     3.0862     9.8097  0.0  0.0  ?  ?  ?  ?  ?  .    330  HOH B   H2     1
+ATOM   1053 O   O    . HOH  B ?   331 .    -4.4059    12.8128    15.0969  0.0  0.0  ?  ?  ?  ?  ?  .    331  HOH B    O     1
+ATOM   1054 H   H1   . HOH  B ?   331 .    -4.3480    12.6674    14.1525  0.0  0.0  ?  ?  ?  ?  ?  .    331  HOH B   H1     1
+ATOM   1055 H   H2   . HOH  B ?   331 .    -3.5521    12.5416    15.4342  0.0  0.0  ?  ?  ?  ?  ?  .    331  HOH B   H2     1
+ATOM   1056 O   O    . HOH  B ?   332 .   -12.5822     3.6021    24.9471  0.0  0.0  ?  ?  ?  ?  ?  .    332  HOH B    O     1
+ATOM   1057 H   H1   . HOH  B ?   332 .   -12.8917     3.8736    25.8113  0.0  0.0  ?  ?  ?  ?  ?  .    332  HOH B   H1     1
+ATOM   1058 H   H2   . HOH  B ?   332 .   -11.8009     3.0786    25.1256  0.0  0.0  ?  ?  ?  ?  ?  .    332  HOH B   H2     1
+ATOM   1059 O   O    . HOH  B ?   333 .   -15.6114    11.8140    17.0435  0.0  0.0  ?  ?  ?  ?  ?  .    333  HOH B    O     1
+ATOM   1060 H   H1   . HOH  B ?   333 .   -15.5006    12.0333    17.9686  0.0  0.0  ?  ?  ?  ?  ?  .    333  HOH B   H1     1
+ATOM   1061 H   H2   . HOH  B ?   333 .   -15.2329    12.5572    16.5737  0.0  0.0  ?  ?  ?  ?  ?  .    333  HOH B   H2     1
+ATOM   1062 O   O    . HOH  B ?   334 .    -8.3121    12.1243    17.6908  0.0  0.0  ?  ?  ?  ?  ?  .    334  HOH B    O     1
+ATOM   1063 H   H1   . HOH  B ?   334 .    -8.2443    12.0191    16.7418  0.0  0.0  ?  ?  ?  ?  ?  .    334  HOH B   H1     1
+ATOM   1064 H   H2   . HOH  B ?   334 .    -9.1659    12.5353    17.8263  0.0  0.0  ?  ?  ?  ?  ?  .    334  HOH B   H2     1
+ATOM   1065 O   O    . HOH  B ?   335 .   -15.9263    10.6388    20.5841  0.0  0.0  ?  ?  ?  ?  ?  .    335  HOH B    O     1
+ATOM   1066 H   H1   . HOH  B ?   335 .   -15.4581    11.4334    20.3279  0.0  0.0  ?  ?  ?  ?  ?  .    335  HOH B   H1     1
+ATOM   1067 H   H2   . HOH  B ?   335 .   -15.6936    10.5090    21.5035  0.0  0.0  ?  ?  ?  ?  ?  .    335  HOH B   H2     1
+ATOM   1068 O   O    . HOH  B ?   336 .     1.0192    -9.8763     8.4196  0.0  0.0  ?  ?  ?  ?  ?  .    336  HOH B    O     1
+ATOM   1069 H   H1   . HOH  B ?   336 .     1.3885    -9.9102     7.5372  0.0  0.0  ?  ?  ?  ?  ?  .    336  HOH B   H1     1
+ATOM   1070 H   H2   . HOH  B ?   336 .     0.0815    -9.7419     8.2823  0.0  0.0  ?  ?  ?  ?  ?  .    336  HOH B   H2     1
+ATOM   1071 O   O    . HOH  B ?   337 .     7.2594   -10.0854    27.4781  0.0  0.0  ?  ?  ?  ?  ?  .    337  HOH B    O     1
+ATOM   1072 H   H1   . HOH  B ?   337 .     6.9270    -9.2486    27.8027  0.0  0.0  ?  ?  ?  ?  ?  .    337  HOH B   H1     1
+ATOM   1073 H   H2   . HOH  B ?   337 .     7.9418   -10.3311    28.1028  0.0  0.0  ?  ?  ?  ?  ?  .    337  HOH B   H2     1
+ATOM   1074 O   O    . HOH  B ?   338 .    -1.0277    17.4171    15.6187  0.0  0.0  ?  ?  ?  ?  ?  .    338  HOH B    O     1
+ATOM   1075 H   H1   . HOH  B ?   338 .    -1.5949    17.8880    16.2293  0.0  0.0  ?  ?  ?  ?  ?  .    338  HOH B   H1     1
+ATOM   1076 H   H2   . HOH  B ?   338 .    -1.6003    17.1893    14.8863  0.0  0.0  ?  ?  ?  ?  ?  .    338  HOH B   H2     1
+ATOM   1077 O   O    . HOH  B ?   339 .   -18.8866   -10.5320    33.5497  0.0  0.0  ?  ?  ?  ?  ?  .    339  HOH B    O     1
+ATOM   1078 H   H1   . HOH  B ?   339 .   -18.8607   -11.4327    33.2267  0.0  0.0  ?  ?  ?  ?  ?  .    339  HOH B   H1     1
+ATOM   1079 H   H2   . HOH  B ?   339 .   -18.7080   -10.6080    34.4870  0.0  0.0  ?  ?  ?  ?  ?  .    339  HOH B   H2     1
+ATOM   1080 O   O    . HOH  B ?   340 .   -18.8334     5.3667    23.2847  0.0  0.0  ?  ?  ?  ?  ?  .    340  HOH B    O     1
+ATOM   1081 H   H1   . HOH  B ?   340 .   -19.7476     5.3145    23.5635  0.0  0.0  ?  ?  ?  ?  ?  .    340  HOH B   H1     1
+ATOM   1082 H   H2   . HOH  B ?   340 .   -18.7893     6.1624    22.7545  0.0  0.0  ?  ?  ?  ?  ?  .    340  HOH B   H2     1
+ATOM   1083 O   O    . HOH  B ?   341 .   -14.3146    13.7479    15.5113  0.0  0.0  ?  ?  ?  ?  ?  .    341  HOH B    O     1
+ATOM   1084 H   H1   . HOH  B ?   341 .   -13.9258    14.5133    15.9346  0.0  0.0  ?  ?  ?  ?  ?  .    341  HOH B   H1     1
+ATOM   1085 H   H2   . HOH  B ?   341 .   -14.0963    13.8493    14.5848  0.0  0.0  ?  ?  ?  ?  ?  .    341  HOH B   H2     1
+ATOM   1086 O   O    . HOH  B ?   342 .    -9.0098    -9.4681    22.7501  0.0  0.0  ?  ?  ?  ?  ?  .    342  HOH B    O     1
+ATOM   1087 H   H1   . HOH  B ?   342 .    -9.0386    -9.2839    23.6889  0.0  0.0  ?  ?  ?  ?  ?  .    342  HOH B   H1     1
+ATOM   1088 H   H2   . HOH  B ?   342 .    -8.7084    -8.6503    22.3542  0.0  0.0  ?  ?  ?  ?  ?  .    342  HOH B   H2     1
+ATOM   1089 O   O    . HOH  B ?   343 .    -9.2090     7.4810    31.8456  0.0  0.0  ?  ?  ?  ?  ?  .    343  HOH B    O     1
+ATOM   1090 H   H1   . HOH  B ?   343 .    -8.4293     7.5445    31.2939  0.0  0.0  ?  ?  ?  ?  ?  .    343  HOH B   H1     1
+ATOM   1091 H   H2   . HOH  B ?   343 .    -9.0622     8.1202    32.5429  0.0  0.0  ?  ?  ?  ?  ?  .    343  HOH B   H2     1
+ATOM   1092 O   O    . HOH  B ?   344 .   -16.4889     7.3712    25.7491  0.0  0.0  ?  ?  ?  ?  ?  .    344  HOH B    O     1
+ATOM   1093 H   H1   . HOH  B ?   344 .   -17.2969     7.2166    26.2385  0.0  0.0  ?  ?  ?  ?  ?  .    344  HOH B   H1     1
+ATOM   1094 H   H2   . HOH  B ?   344 .   -16.0818     8.1182    26.1877  0.0  0.0  ?  ?  ?  ?  ?  .    344  HOH B   H2     1
+ATOM   1095 O   O    . HOH  B ?   345 .     5.4218    -0.7223    21.5957  0.0  0.0  ?  ?  ?  ?  ?  .    345  HOH B    O     1
+ATOM   1096 H   H1   . HOH  B ?   345 .     5.0161    -0.1772    22.2699  0.0  0.0  ?  ?  ?  ?  ?  .    345  HOH B   H1     1
+ATOM   1097 H   H2   . HOH  B ?   345 .     4.8491    -1.4863    21.5281  0.0  0.0  ?  ?  ?  ?  ?  .    345  HOH B   H2     1
+ATOM   1098 O   O    . HOH  B ?   346 .   -16.9794    10.8637    14.8381  0.0  0.0  ?  ?  ?  ?  ?  .    346  HOH B    O     1
+ATOM   1099 H   H1   . HOH  B ?   346 .   -16.7094    11.2222    15.6835  0.0  0.0  ?  ?  ?  ?  ?  .    346  HOH B   H1     1
+ATOM   1100 H   H2   . HOH  B ?   346 .   -17.9360    10.8677    14.8702  0.0  0.0  ?  ?  ?  ?  ?  .    346  HOH B   H2     1
+ATOM   1101 O   O    . HOH  B ?   347 .    -4.7137    12.1384    26.8876  0.0  0.0  ?  ?  ?  ?  ?  .    347  HOH B    O     1
+ATOM   1102 H   H1   . HOH  B ?   347 .    -4.0334    12.1493    26.2142  0.0  0.0  ?  ?  ?  ?  ?  .    347  HOH B   H1     1
+ATOM   1103 H   H2   . HOH  B ?   347 .    -5.2153    11.3430    26.7091  0.0  0.0  ?  ?  ?  ?  ?  .    347  HOH B   H2     1
+ATOM   1104 O   O    . HOH  B ?   348 .   -13.1897    11.1595    15.1230  0.0  0.0  ?  ?  ?  ?  ?  .    348  HOH B    O     1
+ATOM   1105 H   H1   . HOH  B ?   348 .   -13.6193    11.9727    15.3883  0.0  0.0  ?  ?  ?  ?  ?  .    348  HOH B   H1     1
+ATOM   1106 H   H2   . HOH  B ?   348 .   -13.6009    10.4839    15.6621  0.0  0.0  ?  ?  ?  ?  ?  .    348  HOH B   H2     1
+ATOM   1107 O   O    . HOH  B ?   349 .    -7.6976    14.1999    35.8465  0.0  0.0  ?  ?  ?  ?  ?  .    349  HOH B    O     1
+ATOM   1108 H   H1   . HOH  B ?   349 .    -8.1948    14.2986    36.6584  0.0  0.0  ?  ?  ?  ?  ?  .    349  HOH B   H1     1
+ATOM   1109 H   H2   . HOH  B ?   349 .    -8.3626    14.1838    35.1582  0.0  0.0  ?  ?  ?  ?  ?  .    349  HOH B   H2     1
+ATOM   1110 O   O    . HOH  B ?   350 .    -7.5401    16.8480    16.9316  0.0  0.0  ?  ?  ?  ?  ?  .    350  HOH B    O     1
+ATOM   1111 H   H1   . HOH  B ?   350 .    -8.3263    16.5939    16.4484  0.0  0.0  ?  ?  ?  ?  ?  .    350  HOH B   H1     1
+ATOM   1112 H   H2   . HOH  B ?   350 .    -7.1371    17.5291    16.3930  0.0  0.0  ?  ?  ?  ?  ?  .    350  HOH B   H2     1
+ATOM   1113 O   O    . HOH  B ?   351 .    -9.4858    14.0674    22.8208  0.0  0.0  ?  ?  ?  ?  ?  .    351  HOH B    O     1
+ATOM   1114 H   H1   . HOH  B ?   351 .    -8.6320    13.9069    22.4190  0.0  0.0  ?  ?  ?  ?  ?  .    351  HOH B   H1     1
+ATOM   1115 H   H2   . HOH  B ?   351 .    -9.8028    13.1982    23.0663  0.0  0.0  ?  ?  ?  ?  ?  .    351  HOH B   H2     1
+ATOM   1116 O   O    . HOH  B ?   352 .    -9.9264     7.2839     9.5025  0.0  0.0  ?  ?  ?  ?  ?  .    352  HOH B    O     1
+ATOM   1117 H   H1   . HOH  B ?   352 .   -10.2187     8.1717     9.2962  0.0  0.0  ?  ?  ?  ?  ?  .    352  HOH B   H1     1
+ATOM   1118 H   H2   . HOH  B ?   352 .    -9.1695     7.4075    10.0752  0.0  0.0  ?  ?  ?  ?  ?  .    352  HOH B   H2     1
+ATOM   1119 O   O    . HOH  B ?   353 .    -6.8112   -10.6773     9.2580  0.0  0.0  ?  ?  ?  ?  ?  .    353  HOH B    O     1
+ATOM   1120 H   H1   . HOH  B ?   353 .    -7.0567   -11.0421     8.4077  0.0  0.0  ?  ?  ?  ?  ?  .    353  HOH B   H1     1
+ATOM   1121 H   H2   . HOH  B ?   353 .    -6.6013    -9.7616     9.0747  0.0  0.0  ?  ?  ?  ?  ?  .    353  HOH B   H2     1
+ATOM   1122 O   O    . HOH  B ?   354 .   -16.9056   -10.2730    11.6487  0.0  0.0  ?  ?  ?  ?  ?  .    354  HOH B    O     1
+ATOM   1123 H   H1   . HOH  B ?   354 .   -16.2200   -10.2667    10.9808  0.0  0.0  ?  ?  ?  ?  ?  .    354  HOH B   H1     1
+ATOM   1124 H   H2   . HOH  B ?   354 .   -16.6959    -9.5303    12.2150  0.0  0.0  ?  ?  ?  ?  ?  .    354  HOH B   H2     1
+ATOM   1125 O   O    . HOH  B ?   355 .   -10.7277    11.3846    14.0428  0.0  0.0  ?  ?  ?  ?  ?  .    355  HOH B    O     1
+ATOM   1126 H   H1   . HOH  B ?   355 .   -11.5651    11.2625    14.4901  0.0  0.0  ?  ?  ?  ?  ?  .    355  HOH B   H1     1
+ATOM   1127 H   H2   . HOH  B ?   355 .   -10.1322    11.6896    14.7274  0.0  0.0  ?  ?  ?  ?  ?  .    355  HOH B   H2     1
+ATOM   1128 O   O    . HOH  B ?   356 .     8.9495    13.3677    17.6226  0.0  0.0  ?  ?  ?  ?  ?  .    356  HOH B    O     1
+ATOM   1129 H   H1   . HOH  B ?   356 .     8.5855    12.5788    18.0242  0.0  0.0  ?  ?  ?  ?  ?  .    356  HOH B   H1     1
+ATOM   1130 H   H2   . HOH  B ?   356 .     8.3816    14.0757    17.9267  0.0  0.0  ?  ?  ?  ?  ?  .    356  HOH B   H2     1
+ATOM   1131 O   O    . HOH  B ?   357 .   -10.3964     4.1240    28.4889  0.0  0.0  ?  ?  ?  ?  ?  .    357  HOH B    O     1
+ATOM   1132 H   H1   . HOH  B ?   357 .   -11.1683     4.3638    29.0016  0.0  0.0  ?  ?  ?  ?  ?  .    357  HOH B   H1     1
+ATOM   1133 H   H2   . HOH  B ?   357 .   -10.6008     3.2570    28.1386  0.0  0.0  ?  ?  ?  ?  ?  .    357  HOH B   H2     1
+ATOM   1134 O   O    . HOH  B ?   358 .   -12.4344     9.4916    20.9191  0.0  0.0  ?  ?  ?  ?  ?  .    358  HOH B    O     1
+ATOM   1135 H   H1   . HOH  B ?   358 .   -11.5297     9.5076    21.2312  0.0  0.0  ?  ?  ?  ?  ?  .    358  HOH B   H1     1
+ATOM   1136 H   H2   . HOH  B ?   358 .   -12.4514    10.1229    20.1998  0.0  0.0  ?  ?  ?  ?  ?  .    358  HOH B   H2     1
+ATOM   1137 O   O    . HOH  B ?   359 .     4.8548    15.0671    15.3777  0.0  0.0  ?  ?  ?  ?  ?  .    359  HOH B    O     1
+ATOM   1138 H   H1   . HOH  B ?   359 .     4.0444    14.6562    15.0767  0.0  0.0  ?  ?  ?  ?  ?  .    359  HOH B   H1     1
+ATOM   1139 H   H2   . HOH  B ?   359 .     5.4577    14.9777    14.6397  0.0  0.0  ?  ?  ?  ?  ?  .    359  HOH B   H2     1
+ATOM   1140 O   O    . HOH  B ?   360 .     3.9904     9.1953    25.0831  0.0  0.0  ?  ?  ?  ?  ?  .    360  HOH B    O     1
+ATOM   1141 H   H1   . HOH  B ?   360 .     4.8799     9.0004    24.7880  0.0  0.0  ?  ?  ?  ?  ?  .    360  HOH B   H1     1
+ATOM   1142 H   H2   . HOH  B ?   360 .     3.9600     8.8719    25.9835  0.0  0.0  ?  ?  ?  ?  ?  .    360  HOH B   H2     1
+ATOM   1143 O   O    . HOH  B ?   361 .   -12.0295     8.1210    31.7347  0.0  0.0  ?  ?  ?  ?  ?  .    361  HOH B    O     1
+ATOM   1144 H   H1   . HOH  B ?   361 .   -12.3241     7.3678    32.2467  0.0  0.0  ?  ?  ?  ?  ?  .    361  HOH B   H1     1
+ATOM   1145 H   H2   . HOH  B ?   361 .   -11.0880     7.9853    31.6280  0.0  0.0  ?  ?  ?  ?  ?  .    361  HOH B   H2     1
+ATOM   1146 O   O    . HOH  B ?   362 .    -7.5306    -9.9927    18.0845  0.0  0.0  ?  ?  ?  ?  ?  .    362  HOH B    O     1
+ATOM   1147 H   H1   . HOH  B ?   362 .    -7.1018   -10.8078    18.3451  0.0  0.0  ?  ?  ?  ?  ?  .    362  HOH B   H1     1
+ATOM   1148 H   H2   . HOH  B ?   362 .    -8.3152    -9.9488    18.6312  0.0  0.0  ?  ?  ?  ?  ?  .    362  HOH B   H2     1
+ATOM   1149 O   O    . HOH  B ?   363 .     9.2967    16.6172    17.1258  0.0  0.0  ?  ?  ?  ?  ?  .    363  HOH B    O     1
+ATOM   1150 H   H1   . HOH  B ?   363 .     8.5352    16.2242    17.5522  0.0  0.0  ?  ?  ?  ?  ?  .    363  HOH B   H1     1
+ATOM   1151 H   H2   . HOH  B ?   363 .    10.0482    16.1802    17.5264  0.0  0.0  ?  ?  ?  ?  ?  .    363  HOH B   H2     1
+ATOM   1152 O   O    . HOH  B ?   364 .    -6.7576    14.2197    12.0740  0.0  0.0  ?  ?  ?  ?  ?  .    364  HOH B    O     1
+ATOM   1153 H   H1   . HOH  B ?   364 .    -7.4876    14.2110    12.6931  0.0  0.0  ?  ?  ?  ?  ?  .    364  HOH B   H1     1
+ATOM   1154 H   H2   . HOH  B ?   364 .    -7.0885    13.7536    11.3063  0.0  0.0  ?  ?  ?  ?  ?  .    364  HOH B   H2     1
+ATOM   1155 O   O    . HOH  B ?   365 .   -12.0933    11.8607    31.7638  0.0  0.0  ?  ?  ?  ?  ?  .    365  HOH B    O     1
+ATOM   1156 H   H1   . HOH  B ?   365 .   -11.5176    11.5358    31.0716  0.0  0.0  ?  ?  ?  ?  ?  .    365  HOH B   H1     1
+ATOM   1157 H   H2   . HOH  B ?   365 .   -12.2939    12.7606    31.5064  0.0  0.0  ?  ?  ?  ?  ?  .    365  HOH B   H2     1
+ATOM   1158 O   O    . HOH  B ?   366 .     8.0580    16.8994    26.5784  0.0  0.0  ?  ?  ?  ?  ?  .    366  HOH B    O     1
+ATOM   1159 H   H1   . HOH  B ?   366 .     8.6205    16.6908    27.3243  0.0  0.0  ?  ?  ?  ?  ?  .    366  HOH B   H1     1
+ATOM   1160 H   H2   . HOH  B ?   366 .     7.1715    16.9014    26.9394  0.0  0.0  ?  ?  ?  ?  ?  .    366  HOH B   H2     1
+ATOM   1161 O   O    . HOH  B ?   367 .   -12.7213    -9.6621    27.0185  0.0  0.0  ?  ?  ?  ?  ?  .    367  HOH B    O     1
+ATOM   1162 H   H1   . HOH  B ?   367 .   -12.2578   -10.4673    26.7882  0.0  0.0  ?  ?  ?  ?  ?  .    367  HOH B   H1     1
+ATOM   1163 H   H2   . HOH  B ?   367 .   -13.3337    -9.9258    27.7053  0.0  0.0  ?  ?  ?  ?  ?  .    367  HOH B   H2     1
+ATOM   1164 O   O    . HOH  B ?   368 .    -3.9946     0.7717     8.7190  0.0  0.0  ?  ?  ?  ?  ?  .    368  HOH B    O     1
+ATOM   1165 H   H1   . HOH  B ?   368 .    -4.6824     1.4145     8.8924  0.0  0.0  ?  ?  ?  ?  ?  .    368  HOH B   H1     1
+ATOM   1166 H   H2   . HOH  B ?   368 .    -4.1418     0.0822     9.3664  0.0  0.0  ?  ?  ?  ?  ?  .    368  HOH B   H2     1
+ATOM   1167 O   O    . HOH  B ?   369 .    -8.4381     4.1333    30.3799  0.0  0.0  ?  ?  ?  ?  ?  .    369  HOH B    O     1
+ATOM   1168 H   H1   . HOH  B ?   369 .    -7.6942     4.5829    29.9792  0.0  0.0  ?  ?  ?  ?  ?  .    369  HOH B   H1     1
+ATOM   1169 H   H2   . HOH  B ?   369 .    -9.1203     4.1529    29.7087  0.0  0.0  ?  ?  ?  ?  ?  .    369  HOH B   H2     1
+ATOM   1170 O   O    . HOH  B ?   370 .    -5.1525     1.7981    11.7017  0.0  0.0  ?  ?  ?  ?  ?  .    370  HOH B    O     1
+ATOM   1171 H   H1   . HOH  B ?   370 .    -5.7726     1.7873    12.4308  0.0  0.0  ?  ?  ?  ?  ?  .    370  HOH B   H1     1
+ATOM   1172 H   H2   . HOH  B ?   370 .    -5.6830     2.0285    10.9389  0.0  0.0  ?  ?  ?  ?  ?  .    370  HOH B   H2     1
+ATOM   1173 O   O    . HOH  B ?   371 .    -9.3083     8.1460    17.4276  0.0  0.0  ?  ?  ?  ?  ?  .    371  HOH B    O     1
+ATOM   1174 H   H1   . HOH  B ?   371 .   -10.1924     8.4726    17.2604  0.0  0.0  ?  ?  ?  ?  ?  .    371  HOH B   H1     1
+ATOM   1175 H   H2   . HOH  B ?   371 .    -9.4340     7.4075    18.0235  0.0  0.0  ?  ?  ?  ?  ?  .    371  HOH B   H2     1
+ATOM   1176 O   O    . HOH  B ?   372 .    -0.1623     3.6402    12.4544  0.0  0.0  ?  ?  ?  ?  ?  .    372  HOH B    O     1
+ATOM   1177 H   H1   . HOH  B ?   372 .    -0.1853     4.4627    12.9435  0.0  0.0  ?  ?  ?  ?  ?  .    372  HOH B   H1     1
+ATOM   1178 H   H2   . HOH  B ?   372 .    -1.0716     3.4889    12.1963  0.0  0.0  ?  ?  ?  ?  ?  .    372  HOH B   H2     1
+ATOM   1179 O   O    . HOH  B ?   373 .   -13.4040    17.6698    20.3716  0.0  0.0  ?  ?  ?  ?  ?  .    373  HOH B    O     1
+ATOM   1180 H   H1   . HOH  B ?   373 .   -12.5891    18.0756    20.0758  0.0  0.0  ?  ?  ?  ?  ?  .    373  HOH B   H1     1
+ATOM   1181 H   H2   . HOH  B ?   373 .   -13.8428    18.3537    20.8776  0.0  0.0  ?  ?  ?  ?  ?  .    373  HOH B   H2     1
+ATOM   1182 O   O    . HOH  B ?   374 .   -10.3822    11.5775    33.8629  0.0  0.0  ?  ?  ?  ?  ?  .    374  HOH B    O     1
+ATOM   1183 H   H1   . HOH  B ?   374 .   -10.9884    11.6797    33.1292  0.0  0.0  ?  ?  ?  ?  ?  .    374  HOH B   H1     1
+ATOM   1184 H   H2   . HOH  B ?   374 .   -10.0449    12.4594    34.0201  0.0  0.0  ?  ?  ?  ?  ?  .    374  HOH B   H2     1
+ATOM   1185 O   O    . HOH  B ?   375 .     6.9007   -11.2999    19.6312  0.0  0.0  ?  ?  ?  ?  ?  .    375  HOH B    O     1
+ATOM   1186 H   H1   . HOH  B ?   375 .     7.1743   -12.1370    20.0062  0.0  0.0  ?  ?  ?  ?  ?  .    375  HOH B   H1     1
+ATOM   1187 H   H2   . HOH  B ?   375 .     7.6010   -10.6912    19.8665  0.0  0.0  ?  ?  ?  ?  ?  .    375  HOH B   H2     1
+ATOM   1188 O   O    . HOH  B ?   376 .    -7.7048     7.7455    15.1991  0.0  0.0  ?  ?  ?  ?  ?  .    376  HOH B    O     1
+ATOM   1189 H   H1   . HOH  B ?   376 .    -8.1488     7.8487    16.0408  0.0  0.0  ?  ?  ?  ?  ?  .    376  HOH B   H1     1
+ATOM   1190 H   H2   . HOH  B ?   376 .    -8.1848     8.3200    14.6026  0.0  0.0  ?  ?  ?  ?  ?  .    376  HOH B   H2     1
+ATOM   1191 O   O    . HOH  B ?   377 .     4.5845     8.0453    17.9030  0.0  0.0  ?  ?  ?  ?  ?  .    377  HOH B    O     1
+ATOM   1192 H   H1   . HOH  B ?   377 .     4.7146     7.2863    18.4717  0.0  0.0  ?  ?  ?  ?  ?  .    377  HOH B   H1     1
+ATOM   1193 H   H2   . HOH  B ?   377 .     4.2726     7.6756    17.0770  0.0  0.0  ?  ?  ?  ?  ?  .    377  HOH B   H2     1
+ATOM   1194 O   O    . HOH  B ?   378 .   -18.5757    17.6350    22.4950  0.0  0.0  ?  ?  ?  ?  ?  .    378  HOH B    O     1
+ATOM   1195 H   H1   . HOH  B ?   378 .   -18.4507    18.5637    22.6900  0.0  0.0  ?  ?  ?  ?  ?  .    378  HOH B   H1     1
+ATOM   1196 H   H2   . HOH  B ?   378 .   -17.8516    17.4131    21.9096  0.0  0.0  ?  ?  ?  ?  ?  .    378  HOH B   H2     1
+ATOM   1197 O   O    . HOH  B ?   379 .   -13.4519     8.8489    25.0254  0.0  0.0  ?  ?  ?  ?  ?  .    379  HOH B    O     1
+ATOM   1198 H   H1   . HOH  B ?   379 .   -12.9703     8.0294    25.1386  0.0  0.0  ?  ?  ?  ?  ?  .    379  HOH B   H1     1
+ATOM   1199 H   H2   . HOH  B ?   379 .   -14.0333     8.8925    25.7845  0.0  0.0  ?  ?  ?  ?  ?  .    379  HOH B   H2     1
+ATOM   1200 O   O    . HOH  B ?   380 .     4.9209     2.7192     8.1169  0.0  0.0  ?  ?  ?  ?  ?  .    380  HOH B    O     1
+ATOM   1201 H   H1   . HOH  B ?   380 .     5.1743     1.8183     8.3177  0.0  0.0  ?  ?  ?  ?  ?  .    380  HOH B   H1     1
+ATOM   1202 H   H2   . HOH  B ?   380 .     4.0470     2.6430     7.7338  0.0  0.0  ?  ?  ?  ?  ?  .    380  HOH B   H2     1
+ATOM   1203 O   O    . HOH  B ?   381 .    -1.8511    15.9161     9.5611  0.0  0.0  ?  ?  ?  ?  ?  .    381  HOH B    O     1
+ATOM   1204 H   H1   . HOH  B ?   381 .    -1.7602    15.5163    10.4260  0.0  0.0  ?  ?  ?  ?  ?  .    381  HOH B   H1     1
+ATOM   1205 H   H2   . HOH  B ?   381 .    -2.7906    15.8862     9.3804  0.0  0.0  ?  ?  ?  ?  ?  .    381  HOH B   H2     1
+ATOM   1206 O   O    . HOH  B ?   382 .   -12.5628    -5.8496     8.9186  0.0  0.0  ?  ?  ?  ?  ?  .    382  HOH B    O     1
+ATOM   1207 H   H1   . HOH  B ?   382 .   -12.0032    -5.5365     9.6292  0.0  0.0  ?  ?  ?  ?  ?  .    382  HOH B   H1     1
+ATOM   1208 H   H2   . HOH  B ?   382 .   -13.1591    -6.4698     9.3382  0.0  0.0  ?  ?  ?  ?  ?  .    382  HOH B   H2     1
+ATOM   1209 O   O    . HOH  B ?   383 .    -9.7955    16.4756    11.1147  0.0  0.0  ?  ?  ?  ?  ?  .    383  HOH B    O     1
+ATOM   1210 H   H1   . HOH  B ?   383 .    -9.2390    17.0537    11.6366  0.0  0.0  ?  ?  ?  ?  ?  .    383  HOH B   H1     1
+ATOM   1211 H   H2   . HOH  B ?   383 .    -9.8092    16.8762    10.2455  0.0  0.0  ?  ?  ?  ?  ?  .    383  HOH B   H2     1
+ATOM   1212 O   O    . HOH  B ?   384 .   -14.4915    12.0235    26.3829  0.0  0.0  ?  ?  ?  ?  ?  .    384  HOH B    O     1
+ATOM   1213 H   H1   . HOH  B ?   384 .   -14.0767    11.9006    25.5290  0.0  0.0  ?  ?  ?  ?  ?  .    384  HOH B   H1     1
+ATOM   1214 H   H2   . HOH  B ?   384 .   -13.9217    12.6423    26.8397  0.0  0.0  ?  ?  ?  ?  ?  .    384  HOH B   H2     1
+ATOM   1215 O   O    . HOH  B ?   385 .    -9.1056    16.7759    19.1704  0.0  0.0  ?  ?  ?  ?  ?  .    385  HOH B    O     1
+ATOM   1216 H   H1   . HOH  B ?   385 .    -8.4843    16.7552    18.4425  0.0  0.0  ?  ?  ?  ?  ?  .    385  HOH B   H1     1
+ATOM   1217 H   H2   . HOH  B ?   385 .    -8.7600    17.4445    19.7619  0.0  0.0  ?  ?  ?  ?  ?  .    385  HOH B   H2     1
+ATOM   1218 O   O    . HOH  B ?   386 .    -3.7633    11.0642    32.9145  0.0  0.0  ?  ?  ?  ?  ?  .    386  HOH B    O     1
+ATOM   1219 H   H1   . HOH  B ?   386 .    -3.9994    11.9886    32.8360  0.0  0.0  ?  ?  ?  ?  ?  .    386  HOH B   H1     1
+ATOM   1220 H   H2   . HOH  B ?   386 .    -2.8148    11.0471    32.7874  0.0  0.0  ?  ?  ?  ?  ?  .    386  HOH B   H2     1
+ATOM   1221 O   O    . HOH  B ?   387 .   -18.8998    17.2348    14.0810  0.0  0.0  ?  ?  ?  ?  ?  .    387  HOH B    O     1
+ATOM   1222 H   H1   . HOH  B ?   387 .   -17.9571    17.2223    13.9156  0.0  0.0  ?  ?  ?  ?  ?  .    387  HOH B   H1     1
+ATOM   1223 H   H2   . HOH  B ?   387 .   -19.2803    16.7691    13.3363  0.0  0.0  ?  ?  ?  ?  ?  .    387  HOH B   H2     1
+ATOM   1224 O   O    . HOH  B ?   388 .     6.6844    11.8387    18.9110  0.0  0.0  ?  ?  ?  ?  ?  .    388  HOH B    O     1
+ATOM   1225 H   H1   . HOH  B ?   388 .     6.2257    12.0533    18.0987  0.0  0.0  ?  ?  ?  ?  ?  .    388  HOH B   H1     1
+ATOM   1226 H   H2   . HOH  B ?   388 .     6.7201    10.8822    18.9209  0.0  0.0  ?  ?  ?  ?  ?  .    388  HOH B   H2     1
+ATOM   1227 O   O    . HOH  B ?   389 .    -1.9451    14.9734    20.8625  0.0  0.0  ?  ?  ?  ?  ?  .    389  HOH B    O     1
+ATOM   1228 H   H1   . HOH  B ?   389 .    -1.3954    15.0383    21.6434  0.0  0.0  ?  ?  ?  ?  ?  .    389  HOH B   H1     1
+ATOM   1229 H   H2   . HOH  B ?   389 .    -1.4246    14.4601    20.2445  0.0  0.0  ?  ?  ?  ?  ?  .    389  HOH B   H2     1
+ATOM   1230 O   O    . HOH  B ?   390 .   -17.1430    14.4334    15.5071  0.0  0.0  ?  ?  ?  ?  ?  .    390  HOH B    O     1
+ATOM   1231 H   H1   . HOH  B ?   390 .   -16.9151    15.2828    15.8850  0.0  0.0  ?  ?  ?  ?  ?  .    390  HOH B   H1     1
+ATOM   1232 H   H2   . HOH  B ?   390 .   -16.3025    14.0464    15.2621  0.0  0.0  ?  ?  ?  ?  ?  .    390  HOH B   H2     1
+ATOM   1233 O   O    . HOH  B ?   391 .   -18.0309    15.4645     7.3479  0.0  0.0  ?  ?  ?  ?  ?  .    391  HOH B    O     1
+ATOM   1234 H   H1   . HOH  B ?   391 .   -17.5054    16.0345     6.7865  0.0  0.0  ?  ?  ?  ?  ?  .    391  HOH B   H1     1
+ATOM   1235 H   H2   . HOH  B ?   391 .   -18.6855    15.0866     6.7606  0.0  0.0  ?  ?  ?  ?  ?  .    391  HOH B   H2     1
+ATOM   1236 O   O    . HOH  B ?   392 .     9.4771    16.1256    22.4233  0.0  0.0  ?  ?  ?  ?  ?  .    392  HOH B    O     1
+ATOM   1237 H   H1   . HOH  B ?   392 .     9.9633    15.5285    21.8547  0.0  0.0  ?  ?  ?  ?  ?  .    392  HOH B   H1     1
+ATOM   1238 H   H2   . HOH  B ?   392 .    10.0633    16.8727    22.5439  0.0  0.0  ?  ?  ?  ?  ?  .    392  HOH B   H2     1
+ATOM   1239 O   O    . HOH  B ?   393 .     1.3605     4.0666    16.1164  0.0  0.0  ?  ?  ?  ?  ?  .    393  HOH B    O     1
+ATOM   1240 H   H1   . HOH  B ?   393 .     1.0072     4.9241    15.8798  0.0  0.0  ?  ?  ?  ?  ?  .    393  HOH B   H1     1
+ATOM   1241 H   H2   . HOH  B ?   393 .     2.2937     4.1267    15.9118  0.0  0.0  ?  ?  ?  ?  ?  .    393  HOH B   H2     1
+ATOM   1242 O   O    . HOH  B ?   394 .   -18.1699     7.5507    21.6469  0.0  0.0  ?  ?  ?  ?  ?  .    394  HOH B    O     1
+ATOM   1243 H   H1   . HOH  B ?   394 .   -18.8764     8.1923    21.5737  0.0  0.0  ?  ?  ?  ?  ?  .    394  HOH B   H1     1
+ATOM   1244 H   H2   . HOH  B ?   394 .   -17.6750     7.6448    20.8330  0.0  0.0  ?  ?  ?  ?  ?  .    394  HOH B   H2     1
+ATOM   1245 O   O    . HOH  B ?   395 .   -16.7377    15.4858    25.4533  0.0  0.0  ?  ?  ?  ?  ?  .    395  HOH B    O     1
+ATOM   1246 H   H1   . HOH  B ?   395 .   -16.6634    15.3203    24.5135  0.0  0.0  ?  ?  ?  ?  ?  .    395  HOH B   H1     1
+ATOM   1247 H   H2   . HOH  B ?   395 .   -16.1048    16.1831    25.6249  0.0  0.0  ?  ?  ?  ?  ?  .    395  HOH B   H2     1
+ATOM   1248 O   O    . HOH  B ?   396 .    -6.9983    10.4814    12.8240  0.0  0.0  ?  ?  ?  ?  ?  .    396  HOH B    O     1
+ATOM   1249 H   H1   . HOH  B ?   396 .    -6.7059    10.3330    11.9247  0.0  0.0  ?  ?  ?  ?  ?  .    396  HOH B   H1     1
+ATOM   1250 H   H2   . HOH  B ?   396 .    -7.8092     9.9785    12.8988  0.0  0.0  ?  ?  ?  ?  ?  .    396  HOH B   H2     1
+ATOM   1251 O   O    . HOH  B ?   397 .   -16.6925    -4.8074     9.0233  0.0  0.0  ?  ?  ?  ?  ?  .    397  HOH B    O     1
+ATOM   1252 H   H1   . HOH  B ?   397 .   -15.9252    -4.5747     8.5006  0.0  0.0  ?  ?  ?  ?  ?  .    397  HOH B   H1     1
+ATOM   1253 H   H2   . HOH  B ?   397 .   -16.3673    -4.8470     9.9226  0.0  0.0  ?  ?  ?  ?  ?  .    397  HOH B   H2     1
+ATOM   1254 O   O    . HOH  B ?   398 .    -3.1532    11.5104     7.6061  0.0  0.0  ?  ?  ?  ?  ?  .    398  HOH B    O     1
+ATOM   1255 H   H1   . HOH  B ?   398 .    -2.2911    11.7924     7.3002  0.0  0.0  ?  ?  ?  ?  ?  .    398  HOH B   H1     1
+ATOM   1256 H   H2   . HOH  B ?   398 .    -3.7363    11.6746     6.8649  0.0  0.0  ?  ?  ?  ?  ?  .    398  HOH B   H2     1
+ATOM   1257 O   O    . HOH  B ?   399 .   -12.4947    10.6866    35.5050  0.0  0.0  ?  ?  ?  ?  ?  .    399  HOH B    O     1
+ATOM   1258 H   H1   . HOH  B ?   399 .   -12.9384    10.3052    34.7474  0.0  0.0  ?  ?  ?  ?  ?  .    399  HOH B   H1     1
+ATOM   1259 H   H2   . HOH  B ?   399 .   -11.6868    11.0564    35.1489  0.0  0.0  ?  ?  ?  ?  ?  .    399  HOH B   H2     1
+ATOM   1260 O   O    . HOH  B ?   400 .    -2.6677     1.1380    14.8803  0.0  0.0  ?  ?  ?  ?  ?  .    400  HOH B    O     1
+ATOM   1261 H   H1   . HOH  B ?   400 .    -3.1812     0.3526    14.6912  0.0  0.0  ?  ?  ?  ?  ?  .    400  HOH B   H1     1
+ATOM   1262 H   H2   . HOH  B ?   400 .    -3.3107     1.8468    14.8973  0.0  0.0  ?  ?  ?  ?  ?  .    400  HOH B   H2     1
+ATOM   1263 O   O    . HOH  B ?   401 .   -19.4208    -8.3831    13.2834  0.0  0.0  ?  ?  ?  ?  ?  .    401  HOH B    O     1
+ATOM   1264 H   H1   . HOH  B ?   401 .   -19.6004    -9.2139    12.8433  0.0  0.0  ?  ?  ?  ?  ?  .    401  HOH B   H1     1
+ATOM   1265 H   H2   . HOH  B ?   401 .   -19.8614    -8.4596    14.1297  0.0  0.0  ?  ?  ?  ?  ?  .    401  HOH B   H2     1
+ATOM   1266 O   O    . HOH  B ?   402 .    -5.3377    10.1789    34.9784  0.0  0.0  ?  ?  ?  ?  ?  .    402  HOH B    O     1
+ATOM   1267 H   H1   . HOH  B ?   402 .    -5.3657    11.0715    35.3230  0.0  0.0  ?  ?  ?  ?  ?  .    402  HOH B   H1     1
+ATOM   1268 H   H2   . HOH  B ?   402 .    -4.8026    10.2437    34.1873  0.0  0.0  ?  ?  ?  ?  ?  .    402  HOH B   H2     1
+ATOM   1269 O   O    . HOH  B ?   403 .     0.3483   -10.1821    32.6755  0.0  0.0  ?  ?  ?  ?  ?  .    403  HOH B    O     1
+ATOM   1270 H   H1   . HOH  B ?   403 .    -0.3915   -10.7163    32.9645  0.0  0.0  ?  ?  ?  ?  ?  .    403  HOH B   H1     1
+ATOM   1271 H   H2   . HOH  B ?   403 .     0.3622    -9.4426    33.2831  0.0  0.0  ?  ?  ?  ?  ?  .    403  HOH B   H2     1
+ATOM   1272 O   O    . HOH  B ?   404 .     7.2518    11.0528    28.7730  0.0  0.0  ?  ?  ?  ?  ?  .    404  HOH B    O     1
+ATOM   1273 H   H1   . HOH  B ?   404 .     6.9251    11.9110    29.0432  0.0  0.0  ?  ?  ?  ?  ?  .    404  HOH B   H1     1
+ATOM   1274 H   H2   . HOH  B ?   404 .     7.5685    11.1869    27.8797  0.0  0.0  ?  ?  ?  ?  ?  .    404  HOH B   H2     1
+ATOM   1275 O   O    . HOH  B ?   405 .   -10.9403    -6.6507    33.5604  0.0  0.0  ?  ?  ?  ?  ?  .    405  HOH B    O     1
+ATOM   1276 H   H1   . HOH  B ?   405 .   -11.1719    -7.0991    34.3737  0.0  0.0  ?  ?  ?  ?  ?  .    405  HOH B   H1     1
+ATOM   1277 H   H2   . HOH  B ?   405 .   -11.5806    -5.9431    33.4857  0.0  0.0  ?  ?  ?  ?  ?  .    405  HOH B   H2     1
+ATOM   1278 O   O    . HOH  B ?   406 .   -15.5560   -10.2190    34.8163  0.0  0.0  ?  ?  ?  ?  ?  .    406  HOH B    O     1
+ATOM   1279 H   H1   . HOH  B ?   406 .   -15.7608    -9.3615    34.4435  0.0  0.0  ?  ?  ?  ?  ?  .    406  HOH B   H1     1
+ATOM   1280 H   H2   . HOH  B ?   406 .   -15.7555   -10.8393    34.1152  0.0  0.0  ?  ?  ?  ?  ?  .    406  HOH B   H2     1
+ATOM   1281 O   O    . HOH  B ?   407 .    -7.6891    10.3462    31.3439  0.0  0.0  ?  ?  ?  ?  ?  .    407  HOH B    O     1
+ATOM   1282 H   H1   . HOH  B ?   407 .    -7.9098    10.1123    32.2454  0.0  0.0  ?  ?  ?  ?  ?  .    407  HOH B   H1     1
+ATOM   1283 H   H2   . HOH  B ?   407 .    -7.2456     9.5722    30.9968  0.0  0.0  ?  ?  ?  ?  ?  .    407  HOH B   H2     1
+ATOM   1284 O   O    . HOH  B ?   408 .   -15.6204    14.4612     8.5200  0.0  0.0  ?  ?  ?  ?  ?  .    408  HOH B    O     1
+ATOM   1285 H   H1   . HOH  B ?   408 .   -15.6510    14.6923     9.4484  0.0  0.0  ?  ?  ?  ?  ?  .    408  HOH B   H1     1
+ATOM   1286 H   H2   . HOH  B ?   408 .   -16.4798    14.7126     8.1816  0.0  0.0  ?  ?  ?  ?  ?  .    408  HOH B   H2     1
+ATOM   1287 O   O    . HOH  B ?   409 .   -10.4940    14.7641    20.3154  0.0  0.0  ?  ?  ?  ?  ?  .    409  HOH B    O     1
+ATOM   1288 H   H1   . HOH  B ?   409 .   -10.1791    14.6074    21.2056  0.0  0.0  ?  ?  ?  ?  ?  .    409  HOH B   H1     1
+ATOM   1289 H   H2   . HOH  B ?   409 .    -9.9679    15.4991    20.0006  0.0  0.0  ?  ?  ?  ?  ?  .    409  HOH B   H2     1
+ATOM   1290 O   O    . HOH  B ?   410 .     2.2446    18.1718    23.5941  0.0  0.0  ?  ?  ?  ?  ?  .    410  HOH B    O     1
+ATOM   1291 H   H1   . HOH  B ?   410 .     2.3216    17.2265    23.4648  0.0  0.0  ?  ?  ?  ?  ?  .    410  HOH B   H1     1
+ATOM   1292 H   H2   . HOH  B ?   410 .     2.1258    18.5257    22.7127  0.0  0.0  ?  ?  ?  ?  ?  .    410  HOH B   H2     1
+ATOM   1293 O   O    . HOH  B ?   411 .    -4.0356    12.7642    29.5398  0.0  0.0  ?  ?  ?  ?  ?  .    411  HOH B    O     1
+ATOM   1294 H   H1   . HOH  B ?   411 .    -4.2297    12.6158    28.6143  0.0  0.0  ?  ?  ?  ?  ?  .    411  HOH B   H1     1
+ATOM   1295 H   H2   . HOH  B ?   411 .    -4.8922    12.7691    29.9669  0.0  0.0  ?  ?  ?  ?  ?  .    411  HOH B   H2     1
+ATOM   1296 O   O    . HOH  B ?   412 .   -13.7049     4.9890    27.0497  0.0  0.0  ?  ?  ?  ?  ?  .    412  HOH B    O     1
+ATOM   1297 H   H1   . HOH  B ?   412 .   -14.5363     4.5509    27.2313  0.0  0.0  ?  ?  ?  ?  ?  .    412  HOH B   H1     1
+ATOM   1298 H   H2   . HOH  B ?   412 .   -13.6759     5.7161    27.6716  0.0  0.0  ?  ?  ?  ?  ?  .    412  HOH B   H2     1
+ATOM   1299 O   O    . HOH  B ?   413 .    -4.2413    16.5749    22.9681  0.0  0.0  ?  ?  ?  ?  ?  .    413  HOH B    O     1
+ATOM   1300 H   H1   . HOH  B ?   413 .    -4.2932    17.1725    23.7140  0.0  0.0  ?  ?  ?  ?  ?  .    413  HOH B   H1     1
+ATOM   1301 H   H2   . HOH  B ?   413 .    -3.6596    17.0147    22.3481  0.0  0.0  ?  ?  ?  ?  ?  .    413  HOH B   H2     1
+ATOM   1302 O   O    . HOH  B ?   414 .    -6.4753    12.8212    30.8489  0.0  0.0  ?  ?  ?  ?  ?  .    414  HOH B    O     1
+ATOM   1303 H   H1   . HOH  B ?   414 .    -6.8487    11.9832    31.1218  0.0  0.0  ?  ?  ?  ?  ?  .    414  HOH B   H1     1
+ATOM   1304 H   H2   . HOH  B ?   414 .    -7.1175    13.1825    30.2379  0.0  0.0  ?  ?  ?  ?  ?  .    414  HOH B   H2     1
+ATOM   1305 O   O    . HOH  B ?   415 .    -6.0831     5.1948    29.4228  0.0  0.0  ?  ?  ?  ?  ?  .    415  HOH B    O     1
+ATOM   1306 H   H1   . HOH  B ?   415 .    -5.6364     4.4828    29.8808  0.0  0.0  ?  ?  ?  ?  ?  .    415  HOH B   H1     1
+ATOM   1307 H   H2   . HOH  B ?   415 .    -5.5482     5.3525    28.6448  0.0  0.0  ?  ?  ?  ?  ?  .    415  HOH B   H2     1
+ATOM   1308 O   O    . HOH  B ?   416 .    -6.6951     7.8062    30.2324  0.0  0.0  ?  ?  ?  ?  ?  .    416  HOH B    O     1
+ATOM   1309 H   H1   . HOH  B ?   416 .    -6.6070     6.8788    30.0125  0.0  0.0  ?  ?  ?  ?  ?  .    416  HOH B   H1     1
+ATOM   1310 H   H2   . HOH  B ?   416 .    -5.8051     8.0885    30.4430  0.0  0.0  ?  ?  ?  ?  ?  .    416  HOH B   H2     1
+ATOM   1311 O   O    . HOH  B ?   417 .   -14.6936     9.5478     8.3471  0.0  0.0  ?  ?  ?  ?  ?  .    417  HOH B    O     1
+ATOM   1312 H   H1   . HOH  B ?   417 .   -15.6145     9.6174     8.0951  0.0  0.0  ?  ?  ?  ?  ?  .    417  HOH B   H1     1
+ATOM   1313 H   H2   . HOH  B ?   417 .   -14.2941    10.3542     8.0211  0.0  0.0  ?  ?  ?  ?  ?  .    417  HOH B   H2     1
+ATOM   1314 O   O    . HOH  B ?   418 .   -16.0607    12.0865    35.8718  0.0  0.0  ?  ?  ?  ?  ?  .    418  HOH B    O     1
+ATOM   1315 H   H1   . HOH  B ?   418 .   -16.0361    11.2577    35.3936  0.0  0.0  ?  ?  ?  ?  ?  .    418  HOH B   H1     1
+ATOM   1316 H   H2   . HOH  B ?   418 .   -15.3827    11.9974    36.5415  0.0  0.0  ?  ?  ?  ?  ?  .    418  HOH B   H2     1
+ATOM   1317 O   O    . HOH  B ?   419 .     2.5213    14.2713    33.9163  0.0  0.0  ?  ?  ?  ?  ?  .    419  HOH B    O     1
+ATOM   1318 H   H1   . HOH  B ?   419 .     3.0339    14.4879    33.1375  0.0  0.0  ?  ?  ?  ?  ?  .    419  HOH B   H1     1
+ATOM   1319 H   H2   . HOH  B ?   419 .     1.8820    14.9801    33.9876  0.0  0.0  ?  ?  ?  ?  ?  .    419  HOH B   H2     1
+ATOM   1320 O   O    . HOH  B ?   420 .     0.7596    16.3597    34.1297  0.0  0.0  ?  ?  ?  ?  ?  .    420  HOH B    O     1
+ATOM   1321 H   H1   . HOH  B ?   420 .     0.3466    17.0222    33.5758  0.0  0.0  ?  ?  ?  ?  ?  .    420  HOH B   H1     1
+ATOM   1322 H   H2   . HOH  B ?   420 .     1.4224    16.8406    34.6254  0.0  0.0  ?  ?  ?  ?  ?  .    420  HOH B   H2     1
+ATOM   1323 O   O    . HOH  B ?   421 .    -6.2959    14.3509    26.8182  0.0  0.0  ?  ?  ?  ?  ?  .    421  HOH B    O     1
+ATOM   1324 H   H1   . HOH  B ?   421 .    -6.5761    14.3823    25.9035  0.0  0.0  ?  ?  ?  ?  ?  .    421  HOH B   H1     1
+ATOM   1325 H   H2   . HOH  B ?   421 .    -5.7084    13.5965    26.8635  0.0  0.0  ?  ?  ?  ?  ?  .    421  HOH B   H2     1
+ATOM   1326 O   O    . HOH  B ?   422 .    -8.4239    18.2890    33.1864  0.0  0.0  ?  ?  ?  ?  ?  .    422  HOH B    O     1
+ATOM   1327 H   H1   . HOH  B ?   422 .    -8.4506    19.2069    32.9164  0.0  0.0  ?  ?  ?  ?  ?  .    422  HOH B   H1     1
+ATOM   1328 H   H2   . HOH  B ?   422 .    -7.5529    18.1760    33.5669  0.0  0.0  ?  ?  ?  ?  ?  .    422  HOH B   H2     1
+ATOM   1329 O   O    . HOH  B ?   423 .   -14.8807    13.8482    29.4067  0.0  0.0  ?  ?  ?  ?  ?  .    423  HOH B    O     1
+ATOM   1330 H   H1   . HOH  B ?   423 .   -14.3184    13.9648    28.6409  0.0  0.0  ?  ?  ?  ?  ?  .    423  HOH B   H1     1
+ATOM   1331 H   H2   . HOH  B ?   423 .   -15.4240    13.0898    29.1924  0.0  0.0  ?  ?  ?  ?  ?  .    423  HOH B   H2     1
+ATOM   1332 O   O    . HOH  B ?   424 .   -11.9181    -8.6519    32.0246  0.0  0.0  ?  ?  ?  ?  ?  .    424  HOH B    O     1
+ATOM   1333 H   H1   . HOH  B ?   424 .   -11.5345    -9.4094    32.4665  0.0  0.0  ?  ?  ?  ?  ?  .    424  HOH B   H1     1
+ATOM   1334 H   H2   . HOH  B ?   424 .   -11.6285    -7.9003    32.5417  0.0  0.0  ?  ?  ?  ?  ?  .    424  HOH B   H2     1
+ATOM   1335 O   O    . HOH  B ?   425 .   -16.0459     9.7078    34.5427  0.0  0.0  ?  ?  ?  ?  ?  .    425  HOH B    O     1
+ATOM   1336 H   H1   . HOH  B ?   425 .   -16.7540     9.4903    33.9364  0.0  0.0  ?  ?  ?  ?  ?  .    425  HOH B   H1     1
+ATOM   1337 H   H2   . HOH  B ?   425 .   -15.2579     9.7133    33.9993  0.0  0.0  ?  ?  ?  ?  ?  .    425  HOH B   H2     1
+ATOM   1338 O   O    . HOH  B ?   426 .     3.7149     5.7216    28.7434  0.0  0.0  ?  ?  ?  ?  ?  .    426  HOH B    O     1
+ATOM   1339 H   H1   . HOH  B ?   426 .     4.4197     5.2027    29.1310  0.0  0.0  ?  ?  ?  ?  ?  .    426  HOH B   H1     1
+ATOM   1340 H   H2   . HOH  B ?   426 .     3.0637     5.8006    29.4404  0.0  0.0  ?  ?  ?  ?  ?  .    426  HOH B   H2     1
+ATOM   1341 O   O    . HOH  B ?   427 .    -9.2645     8.5221    36.4031  0.0  0.0  ?  ?  ?  ?  ?  .    427  HOH B    O     1
+ATOM   1342 H   H1   . HOH  B ?   427 .   -10.1478     8.3916    36.0582  0.0  0.0  ?  ?  ?  ?  ?  .    427  HOH B   H1     1
+ATOM   1343 H   H2   . HOH  B ?   427 .    -9.3109     8.2091    37.3065  0.0  0.0  ?  ?  ?  ?  ?  .    427  HOH B   H2     1
+ATOM   1344 O   O    . HOH  B ?   428 .    -9.7241     9.5137    21.6281  0.0  0.0  ?  ?  ?  ?  ?  .    428  HOH B    O     1
+ATOM   1345 H   H1   . HOH  B ?   428 .    -9.6434     8.5747    21.7952  0.0  0.0  ?  ?  ?  ?  ?  .    428  HOH B   H1     1
+ATOM   1346 H   H2   . HOH  B ?   428 .    -9.1476     9.6750    20.8812  0.0  0.0  ?  ?  ?  ?  ?  .    428  HOH B   H2     1
+ATOM   1347 O   O    . HOH  B ?   429 .   -12.7305     6.1555    33.5385  0.0  0.0  ?  ?  ?  ?  ?  .    429  HOH B    O     1
+ATOM   1348 H   H1   . HOH  B ?   429 .   -12.4158     6.5947    34.3287  0.0  0.0  ?  ?  ?  ?  ?  .    429  HOH B   H1     1
+ATOM   1349 H   H2   . HOH  B ?   429 .   -11.9861     5.6317    33.2424  0.0  0.0  ?  ?  ?  ?  ?  .    429  HOH B   H2     1
+ATOM   1350 O   O    . HOH  B ?   430 .    -5.6907    15.9927    36.0571  0.0  0.0  ?  ?  ?  ?  ?  .    430  HOH B    O     1
+ATOM   1351 H   H1   . HOH  B ?   430 .    -6.4413    15.4227    35.8904  0.0  0.0  ?  ?  ?  ?  ?  .    430  HOH B   H1     1
+ATOM   1352 H   H2   . HOH  B ?   430 .    -5.8834    16.7925    35.5679  0.0  0.0  ?  ?  ?  ?  ?  .    430  HOH B   H2     1
+ATOM   1353 O   O    . HOH  B ?   431 .    -6.3323    17.7723    29.7757  0.0  0.0  ?  ?  ?  ?  ?  .    431  HOH B    O     1
+ATOM   1354 H   H1   . HOH  B ?   431 .    -5.5683    17.5534    30.3093  0.0  0.0  ?  ?  ?  ?  ?  .    431  HOH B   H1     1
+ATOM   1355 H   H2   . HOH  B ?   431 .    -6.5186    18.6871    29.9872  0.0  0.0  ?  ?  ?  ?  ?  .    431  HOH B   H2     1
+ATOM   1356 O   O    . HOH  B ?   432 .   -12.0711    14.7828    35.4143  0.0  0.0  ?  ?  ?  ?  ?  .    432  HOH B    O     1
+ATOM   1357 H   H1   . HOH  B ?   432 .   -12.7392    14.9942    36.0664  0.0  0.0  ?  ?  ?  ?  ?  .    432  HOH B   H1     1
+ATOM   1358 H   H2   . HOH  B ?   432 .   -12.4457    15.0753    34.5835  0.0  0.0  ?  ?  ?  ?  ?  .    432  HOH B   H2     1
+ATOM   1359 O   O    . HOH  B ?   433 .    -2.8714    14.8632    30.9629  0.0  0.0  ?  ?  ?  ?  ?  .    433  HOH B    O     1
+ATOM   1360 H   H1   . HOH  B ?   433 .    -2.0386    15.2155    30.6491  0.0  0.0  ?  ?  ?  ?  ?  .    433  HOH B   H1     1
+ATOM   1361 H   H2   . HOH  B ?   433 .    -3.0942    14.1773    30.3334  0.0  0.0  ?  ?  ?  ?  ?  .    433  HOH B   H2     1
+ATOM   1362 O   O    . HOH  B ?   434 .    -4.2015    13.8223    23.0585  0.0  0.0  ?  ?  ?  ?  ?  .    434  HOH B    O     1
+ATOM   1363 H   H1   . HOH  B ?   434 .    -4.3889    13.7183    22.1256  0.0  0.0  ?  ?  ?  ?  ?  .    434  HOH B   H1     1
+ATOM   1364 H   H2   . HOH  B ?   434 .    -4.1406    14.7689    23.1870  0.0  0.0  ?  ?  ?  ?  ?  .    434  HOH B   H2     1
+ATOM   1365 O   O    . HOH  B ?   435 .   -20.1123    15.1140    30.4571  0.0  0.0  ?  ?  ?  ?  ?  .    435  HOH B    O     1
+ATOM   1366 H   H1   . HOH  B ?   435 .   -20.2869    14.8460    31.3593  0.0  0.0  ?  ?  ?  ?  ?  .    435  HOH B   H1     1
+ATOM   1367 H   H2   . HOH  B ?   435 .   -19.2138    14.8283    30.2916  0.0  0.0  ?  ?  ?  ?  ?  .    435  HOH B   H2     1
+ATOM   1368 O   O    . HOH  B ?   436 .   -12.3161    13.9024     8.9450  0.0  0.0  ?  ?  ?  ?  ?  .    436  HOH B    O     1
+ATOM   1369 H   H1   . HOH  B ?   436 .   -11.4601    13.8001     9.3610  0.0  0.0  ?  ?  ?  ?  ?  .    436  HOH B   H1     1
+ATOM   1370 H   H2   . HOH  B ?   436 .   -12.6588    14.7227     9.2997  0.0  0.0  ?  ?  ?  ?  ?  .    436  HOH B   H2     1
+ATOM   1371 O   O    . HOH  B ?   437 .     6.2520    -8.0195    29.0747  0.0  0.0  ?  ?  ?  ?  ?  .    437  HOH B    O     1
+ATOM   1372 H   H1   . HOH  B ?   437 .     6.2520    -8.6792    29.7683  0.0  0.0  ?  ?  ?  ?  ?  .    437  HOH B   H1     1
+ATOM   1373 H   H2   . HOH  B ?   437 .     6.8332    -7.3312    29.3982  0.0  0.0  ?  ?  ?  ?  ?  .    437  HOH B   H2     1
+ATOM   1374 O   O    . HOH  B ?   438 .   -15.0587     5.1421    32.5742  0.0  0.0  ?  ?  ?  ?  ?  .    438  HOH B    O     1
+ATOM   1375 H   H1   . HOH  B ?   438 .   -15.0312     4.3933    33.1699  0.0  0.0  ?  ?  ?  ?  ?  .    438  HOH B   H1     1
+ATOM   1376 H   H2   . HOH  B ?   438 .   -14.2634     5.6362    32.7730  0.0  0.0  ?  ?  ?  ?  ?  .    438  HOH B   H2     1
+ATOM   1377 O   O    . HOH  B ?   439 .   -10.5485    -7.9759    29.6731  0.0  0.0  ?  ?  ?  ?  ?  .    439  HOH B    O     1
+ATOM   1378 H   H1   . HOH  B ?   439 .   -11.2593    -8.1787    30.2813  0.0  0.0  ?  ?  ?  ?  ?  .    439  HOH B   H1     1
+ATOM   1379 H   H2   . HOH  B ?   439 .   -10.0335    -8.7815    29.6286  0.0  0.0  ?  ?  ?  ?  ?  .    439  HOH B   H2     1
+ATOM   1380 O   O    . HOH  B ?   440 .    -9.6121    17.5326    35.5702  0.0  0.0  ?  ?  ?  ?  ?  .    440  HOH B    O     1
+ATOM   1381 H   H1   . HOH  B ?   440 .   -10.5374    17.5631    35.3272  0.0  0.0  ?  ?  ?  ?  ?  .    440  HOH B   H1     1
+ATOM   1382 H   H2   . HOH  B ?   440 .    -9.1446    17.7419    34.7616  0.0  0.0  ?  ?  ?  ?  ?  .    440  HOH B   H2     1
+ATOM   1383 O   O    . HOH  B ?   441 .   -11.8232     1.1711    19.1486  0.0  0.0  ?  ?  ?  ?  ?  .    441  HOH B    O     1
+ATOM   1384 H   H1   . HOH  B ?   441 .   -11.6837     1.8013    18.4418  0.0  0.0  ?  ?  ?  ?  ?  .    441  HOH B   H1     1
+ATOM   1385 H   H2   . HOH  B ?   441 .   -11.1605     0.4961    19.0025  0.0  0.0  ?  ?  ?  ?  ?  .    441  HOH B   H2     1
+ATOM   1386 O   O    . HOH  B ?   442 .   -16.4086    10.9891    11.2095  0.0  0.0  ?  ?  ?  ?  ?  .    442  HOH B    O     1
+ATOM   1387 H   H1   . HOH  B ?   442 .   -15.7041    11.4388    10.7429  0.0  0.0  ?  ?  ?  ?  ?  .    442  HOH B   H1     1
+ATOM   1388 H   H2   . HOH  B ?   442 .   -15.9681    10.5310    11.9253  0.0  0.0  ?  ?  ?  ?  ?  .    442  HOH B   H2     1
+ATOM   1389 O   O    . HOH  B ?   443 .   -19.3116    14.7582     9.8010  0.0  0.0  ?  ?  ?  ?  ?  .    443  HOH B    O     1
+ATOM   1390 H   H1   . HOH  B ?   443 .   -18.8444    14.8981     8.9774  0.0  0.0  ?  ?  ?  ?  ?  .    443  HOH B   H1     1
+ATOM   1391 H   H2   . HOH  B ?   443 .   -18.7232    14.2105    10.3207  0.0  0.0  ?  ?  ?  ?  ?  .    443  HOH B   H2     1
+ATOM   1392 O   O    . HOH  B ?   444 .   -17.7342     9.8079    30.0579  0.0  0.0  ?  ?  ?  ?  ?  .    444  HOH B    O     1
+ATOM   1393 H   H1   . HOH  B ?   444 .   -18.4969     9.4880    29.5761  0.0  0.0  ?  ?  ?  ?  ?  .    444  HOH B   H1     1
+ATOM   1394 H   H2   . HOH  B ?   444 .   -17.5578    10.6706    29.6826  0.0  0.0  ?  ?  ?  ?  ?  .    444  HOH B   H2     1
+ATOM   1395 O   O    . HOH  B ?   445 .   -12.9327    14.0672    27.4780  0.0  0.0  ?  ?  ?  ?  ?  .    445  HOH B    O     1
+ATOM   1396 H   H1   . HOH  B ?   445 .   -12.9021    14.6240    26.7000  0.0  0.0  ?  ?  ?  ?  ?  .    445  HOH B   H1     1
+ATOM   1397 H   H2   . HOH  B ?   445 .   -12.1199    14.2618    27.9445  0.0  0.0  ?  ?  ?  ?  ?  .    445  HOH B   H2     1
+ATOM   1398 O   O    . HOH  B ?   446 .    -8.3228    -9.5315    34.2793  0.0  0.0  ?  ?  ?  ?  ?  .    446  HOH B    O     1
+ATOM   1399 H   H1   . HOH  B ?   446 .    -9.1600    -9.9273    34.0373  0.0  0.0  ?  ?  ?  ?  ?  .    446  HOH B   H1     1
+ATOM   1400 H   H2   . HOH  B ?   446 .    -8.5455    -8.8957    34.9593  0.0  0.0  ?  ?  ?  ?  ?  .    446  HOH B   H2     1
+ATOM   1401 O   O    . HOH  B ?   447 .    -8.7762     9.3962    33.7449  0.0  0.0  ?  ?  ?  ?  ?  .    447  HOH B    O     1
+ATOM   1402 H   H1   . HOH  B ?   447 .    -9.3371    10.1689    33.8127  0.0  0.0  ?  ?  ?  ?  ?  .    447  HOH B   H1     1
+ATOM   1403 H   H2   . HOH  B ?   447 .    -8.7038     9.0726    34.6428  0.0  0.0  ?  ?  ?  ?  ?  .    447  HOH B   H2     1
+ATOM   1404 O   O    . HOH  B ?   448 .     1.4958    14.2882    26.5434  0.0  0.0  ?  ?  ?  ?  ?  .    448  HOH B    O     1
+ATOM   1405 H   H1   . HOH  B ?   448 .     0.8212    14.1371    25.8814  0.0  0.0  ?  ?  ?  ?  ?  .    448  HOH B   H1     1
+ATOM   1406 H   H2   . HOH  B ?   448 .     1.3349    13.6176    27.2073  0.0  0.0  ?  ?  ?  ?  ?  .    448  HOH B   H2     1
+ATOM   1407 O   O    . HOH  B ?   449 .   -18.0781    14.9863    33.2431  0.0  0.0  ?  ?  ?  ?  ?  .    449  HOH B    O     1
+ATOM   1408 H   H1   . HOH  B ?   449 .   -19.0156    14.7932    33.2387  0.0  0.0  ?  ?  ?  ?  ?  .    449  HOH B   H1     1
+ATOM   1409 H   H2   . HOH  B ?   449 .   -17.9778    15.6739    33.9014  0.0  0.0  ?  ?  ?  ?  ?  .    449  HOH B   H2     1
+ATOM   1410 O   O    . HOH  B ?   450 .     5.7571    12.1910    10.4028  0.0  0.0  ?  ?  ?  ?  ?  .    450  HOH B    O     1
+ATOM   1411 H   H1   . HOH  B ?   450 .     6.6087    12.2868     9.9766  0.0  0.0  ?  ?  ?  ?  ?  .    450  HOH B   H1     1
+ATOM   1412 H   H2   . HOH  B ?   450 .     5.4201    13.0844    10.4693  0.0  0.0  ?  ?  ?  ?  ?  .    450  HOH B   H2     1
+ATOM   1413 O   O    . HOH  B ?   451 .    -8.9617    16.8940    29.6029  0.0  0.0  ?  ?  ?  ?  ?  .    451  HOH B    O     1
+ATOM   1414 H   H1   . HOH  B ?   451 .    -8.0073    16.8853    29.6758  0.0  0.0  ?  ?  ?  ?  ?  .    451  HOH B   H1     1
+ATOM   1415 H   H2   . HOH  B ?   451 .    -9.1721    17.7813    29.3119  0.0  0.0  ?  ?  ?  ?  ?  .    451  HOH B   H2     1
+ATOM   1416 O   O    . HOH  B ?   452 .   -12.0094    18.1329    31.2375  0.0  0.0  ?  ?  ?  ?  ?  .    452  HOH B    O     1
+ATOM   1417 H   H1   . HOH  B ?   452 .   -11.4950    17.4196    31.6155  0.0  0.0  ?  ?  ?  ?  ?  .    452  HOH B   H1     1
+ATOM   1418 H   H2   . HOH  B ?   452 .   -11.9367    18.0061    30.2916  0.0  0.0  ?  ?  ?  ?  ?  .    452  HOH B   H2     1
+ATOM   1419 O   O    . HOH  B ?   453 .    -4.8184    -8.9986    28.0282  0.0  0.0  ?  ?  ?  ?  ?  .    453  HOH B    O     1
+ATOM   1420 H   H1   . HOH  B ?   453 .    -5.0039    -9.3230    28.9094  0.0  0.0  ?  ?  ?  ?  ?  .    453  HOH B   H1     1
+ATOM   1421 H   H2   . HOH  B ?   453 .    -3.8983    -8.7364    28.0578  0.0  0.0  ?  ?  ?  ?  ?  .    453  HOH B   H2     1
+ATOM   1422 O   O    . HOH  B ?   454 .   -11.1636    10.1937    25.8477  0.0  0.0  ?  ?  ?  ?  ?  .    454  HOH B    O     1
+ATOM   1423 H   H1   . HOH  B ?   454 .   -11.9333     9.9342    25.3413  0.0  0.0  ?  ?  ?  ?  ?  .    454  HOH B   H1     1
+ATOM   1424 H   H2   . HOH  B ?   454 .   -11.2868     9.7787    26.7014  0.0  0.0  ?  ?  ?  ?  ?  .    454  HOH B   H2     1
+ATOM   1425 O   O    . HOH  B ?   455 .    -5.8160    -7.6113    35.9128  0.0  0.0  ?  ?  ?  ?  ?  .    455  HOH B    O     1
+ATOM   1426 H   H1   . HOH  B ?   455 .    -5.6992    -8.5415    35.7196  0.0  0.0  ?  ?  ?  ?  ?  .    455  HOH B   H1     1
+ATOM   1427 H   H2   . HOH  B ?   455 .    -5.5165    -7.1626    35.1221  0.0  0.0  ?  ?  ?  ?  ?  .    455  HOH B   H2     1
+ATOM   1428 O   O    . HOH  B ?   456 .    -3.2618     4.2268    32.4693  0.0  0.0  ?  ?  ?  ?  ?  .    456  HOH B    O     1
+ATOM   1429 H   H1   . HOH  B ?   456 .    -2.3568     4.5376    32.4453  0.0  0.0  ?  ?  ?  ?  ?  .    456  HOH B   H1     1
+ATOM   1430 H   H2   . HOH  B ?   456 .    -3.7872     5.0235    32.5424  0.0  0.0  ?  ?  ?  ?  ?  .    456  HOH B   H2     1
+ATOM   1431 O   O    . HOH  B ?   457 .    -7.5340    -9.7050    27.6088  0.0  0.0  ?  ?  ?  ?  ?  .    457  HOH B    O     1
+ATOM   1432 H   H1   . HOH  B ?   457 .    -6.6245    -9.4107    27.5576  0.0  0.0  ?  ?  ?  ?  ?  .    457  HOH B   H1     1
+ATOM   1433 H   H2   . HOH  B ?   457 .    -7.9319    -9.3974    26.7943  0.0  0.0  ?  ?  ?  ?  ?  .    457  HOH B   H2     1
+ATOM   1434 O   O    . HOH  B ?   458 .   -10.7167   -10.6126    33.5553  0.0  0.0  ?  ?  ?  ?  ?  .    458  HOH B    O     1
+ATOM   1435 H   H1   . HOH  B ?   458 .   -11.4630   -10.8346    34.1122  0.0  0.0  ?  ?  ?  ?  ?  .    458  HOH B   H1     1
+ATOM   1436 H   H2   . HOH  B ?   458 .   -10.6714   -11.3263    32.9191  0.0  0.0  ?  ?  ?  ?  ?  .    458  HOH B   H2     1
+ATOM   1437 O   O    . HOH  B ?   459 .   -10.1343    10.8409    30.0430  0.0  0.0  ?  ?  ?  ?  ?  .    459  HOH B    O     1
+ATOM   1438 H   H1   . HOH  B ?   459 .    -9.8173    11.1343    29.1888  0.0  0.0  ?  ?  ?  ?  ?  .    459  HOH B   H1     1
+ATOM   1439 H   H2   . HOH  B ?   459 .    -9.3414    10.7253    30.5666  0.0  0.0  ?  ?  ?  ?  ?  .    459  HOH B   H2     1
+ATOM   1440 O   O    . HOH  B ?   460 .    -2.2225    -2.8849     9.2946  0.0  0.0  ?  ?  ?  ?  ?  .    460  HOH B    O     1
+ATOM   1441 H   H1   . HOH  B ?   460 .    -1.3863    -3.0971     8.8799  0.0  0.0  ?  ?  ?  ?  ?  .    460  HOH B   H1     1
+ATOM   1442 H   H2   . HOH  B ?   460 .    -2.0659    -2.0509     9.7375  0.0  0.0  ?  ?  ?  ?  ?  .    460  HOH B   H2     1
+ATOM   1443 O   O    . HOH  B ?   461 .    -5.1168     6.2139    32.7175  0.0  0.0  ?  ?  ?  ?  ?  .    461  HOH B    O     1
+ATOM   1444 H   H1   . HOH  B ?   461 .    -5.1733     6.6772    33.5532  0.0  0.0  ?  ?  ?  ?  ?  .    461  HOH B   H1     1
+ATOM   1445 H   H2   . HOH  B ?   461 .    -5.8580     5.6083    32.7282  0.0  0.0  ?  ?  ?  ?  ?  .    461  HOH B   H2     1
+ATOM   1446 O   O    . HOH  B ?   462 .   -13.5264    15.7532    33.2949  0.0  0.0  ?  ?  ?  ?  ?  .    462  HOH B    O     1
+ATOM   1447 H   H1   . HOH  B ?   462 .   -14.2251    15.1595    33.5701  0.0  0.0  ?  ?  ?  ?  ?  .    462  HOH B   H1     1
+ATOM   1448 H   H2   . HOH  B ?   462 .   -13.1995    15.3766    32.4779  0.0  0.0  ?  ?  ?  ?  ?  .    462  HOH B   H2     1
+ATOM   1449 O   O    . HOH  B ?   463 .    -6.0016     9.5523    10.3296  0.0  0.0  ?  ?  ?  ?  ?  .    463  HOH B    O     1
+ATOM   1450 H   H1   . HOH  B ?   463 .    -6.4086     9.3391     9.4898  0.0  0.0  ?  ?  ?  ?  ?  .    463  HOH B   H1     1
+ATOM   1451 H   H2   . HOH  B ?   463 .    -5.8117     8.7025    10.7269  0.0  0.0  ?  ?  ?  ?  ?  .    463  HOH B   H2     1
+ATOM   1452 O   O    . HOH  B ?   464 .   -12.9504    15.6286    25.2073  0.0  0.0  ?  ?  ?  ?  ?  .    464  HOH B    O     1
+ATOM   1453 H   H1   . HOH  B ?   464 .   -13.3091    15.2095    24.4251  0.0  0.0  ?  ?  ?  ?  ?  .    464  HOH B   H1     1
+ATOM   1454 H   H2   . HOH  B ?   464 .   -13.5473    16.3555    25.3853  0.0  0.0  ?  ?  ?  ?  ?  .    464  HOH B   H2     1
+ATOM   1455 O   O    . HOH  B ?   465 .     4.4824    -8.0730    32.2293  0.0  0.0  ?  ?  ?  ?  ?  .    465  HOH B    O     1
+ATOM   1456 H   H1   . HOH  B ?   465 .     4.1758    -8.5170    31.4386  0.0  0.0  ?  ?  ?  ?  ?  .    465  HOH B   H1     1
+ATOM   1457 H   H2   . HOH  B ?   465 .     4.7998    -8.7786    32.7929  0.0  0.0  ?  ?  ?  ?  ?  .    465  HOH B   H2     1
+ATOM   1458 O   O    . HOH  B ?   466 .    -4.5558    18.2408     9.9445  0.0  0.0  ?  ?  ?  ?  ?  .    466  HOH B    O     1
+ATOM   1459 H   H1   . HOH  B ?   466 .    -4.5719    17.3114     9.7162  0.0  0.0  ?  ?  ?  ?  ?  .    466  HOH B   H1     1
+ATOM   1460 H   H2   . HOH  B ?   466 .    -5.4678    18.5219     9.8711  0.0  0.0  ?  ?  ?  ?  ?  .    466  HOH B   H2     1
+ATOM   1461 O   O    . HOH  B ?   467 .   -10.5397    -6.4268     7.2314  0.0  0.0  ?  ?  ?  ?  ?  .    467  HOH B    O     1
+ATOM   1462 H   H1   . HOH  B ?   467 .   -10.8705    -6.2682     6.3473  0.0  0.0  ?  ?  ?  ?  ?  .    467  HOH B   H1     1
+ATOM   1463 H   H2   . HOH  B ?   467 .   -11.2589    -6.1668     7.8070  0.0  0.0  ?  ?  ?  ?  ?  .    467  HOH B   H2     1
+ATOM   1464 O   O    . HOH  B ?   468 .   -11.3145    17.5780    17.7333  0.0  0.0  ?  ?  ?  ?  ?  .    468  HOH B    O     1
+ATOM   1465 H   H1   . HOH  B ?   468 .   -10.6104    17.2713    18.3045  0.0  0.0  ?  ?  ?  ?  ?  .    468  HOH B   H1     1
+ATOM   1466 H   H2   . HOH  B ?   468 .   -11.5504    18.4371    18.0832  0.0  0.0  ?  ?  ?  ?  ?  .    468  HOH B   H2     1
+ATOM   1467 O   O    . HOH  B ?   469 .   -12.2282    17.9972    34.8374  0.0  0.0  ?  ?  ?  ?  ?  .    469  HOH B    O     1
+ATOM   1468 H   H1   . HOH  B ?   469 .   -12.6737    17.3668    34.2714  0.0  0.0  ?  ?  ?  ?  ?  .    469  HOH B   H1     1
+ATOM   1469 H   H2   . HOH  B ?   469 .   -12.6552    17.8992    35.6885  0.0  0.0  ?  ?  ?  ?  ?  .    469  HOH B   H2     1
+ATOM   1470 O   O    . HOH  B ?   470 .    -7.1748     4.3894    32.9318  0.0  0.0  ?  ?  ?  ?  ?  .    470  HOH B    O     1
+ATOM   1471 H   H1   . HOH  B ?   470 .    -6.9360     3.4765    33.0927  0.0  0.0  ?  ?  ?  ?  ?  .    470  HOH B   H1     1
+ATOM   1472 H   H2   . HOH  B ?   470 .    -7.7505     4.3557    32.1677  0.0  0.0  ?  ?  ?  ?  ?  .    470  HOH B   H2     1
+ATOM   1473 O   O    . HOH  B ?   471 .   -14.4521   -10.5267    28.9375  0.0  0.0  ?  ?  ?  ?  ?  .    471  HOH B    O     1
+ATOM   1474 H   H1   . HOH  B ?   471 .   -15.2595   -10.0741    29.1813  0.0  0.0  ?  ?  ?  ?  ?  .    471  HOH B   H1     1
+ATOM   1475 H   H2   . HOH  B ?   471 .   -14.3401   -11.1973    29.6114  0.0  0.0  ?  ?  ?  ?  ?  .    471  HOH B   H2     1
+ATOM   1476 O   O    . HOH  B ?   472 .    -5.3442    -3.2367    13.2277  0.0  0.0  ?  ?  ?  ?  ?  .    472  HOH B    O     1
+ATOM   1477 H   H1   . HOH  B ?   472 .    -4.7889    -3.3927    12.4639  0.0  0.0  ?  ?  ?  ?  ?  .    472  HOH B   H1     1
+ATOM   1478 H   H2   . HOH  B ?   472 .    -5.6072    -4.1109    13.5158  0.0  0.0  ?  ?  ?  ?  ?  .    472  HOH B   H2     1
+ATOM   1479 O   O    . HOH  B ?   473 .    -8.3807    -5.5824    14.8109  0.0  0.0  ?  ?  ?  ?  ?  .    473  HOH B    O     1
+ATOM   1480 H   H1   . HOH  B ?   473 .    -7.4916    -5.8335    14.5602  0.0  0.0  ?  ?  ?  ?  ?  .    473  HOH B   H1     1
+ATOM   1481 H   H2   . HOH  B ?   473 .    -8.9278    -5.8785    14.0835  0.0  0.0  ?  ?  ?  ?  ?  .    473  HOH B   H2     1
+ATOM   1482 O   O    . HOH  B ?   474 .    -9.2108    -5.3603    36.2734  0.0  0.0  ?  ?  ?  ?  ?  .    474  HOH B    O     1
+ATOM   1483 H   H1   . HOH  B ?   474 .    -8.7511    -4.5898    36.6070  0.0  0.0  ?  ?  ?  ?  ?  .    474  HOH B   H1     1
+ATOM   1484 H   H2   . HOH  B ?   474 .    -9.9007    -5.0044    35.7134  0.0  0.0  ?  ?  ?  ?  ?  .    474  HOH B   H2     1
+ATOM   1485 O   O    . HOH  B ?   475 .     4.1544     2.8587    13.0752  0.0  0.0  ?  ?  ?  ?  ?  .    475  HOH B    O     1
+ATOM   1486 H   H1   . HOH  B ?   475 .     3.5212     3.0461    12.3822  0.0  0.0  ?  ?  ?  ?  ?  .    475  HOH B   H1     1
+ATOM   1487 H   H2   . HOH  B ?   475 .     4.9941     2.7900    12.6208  0.0  0.0  ?  ?  ?  ?  ?  .    475  HOH B   H2     1
+ATOM   1488 O   O    . HOH  B ?   476 .    -0.8895    -3.8326    19.3738  0.0  0.0  ?  ?  ?  ?  ?  .    476  HOH B    O     1
+ATOM   1489 H   H1   . HOH  B ?   476 .    -0.9150    -3.4652    18.4903  0.0  0.0  ?  ?  ?  ?  ?  .    476  HOH B   H1     1
+ATOM   1490 H   H2   . HOH  B ?   476 .    -1.6220    -3.4163    19.8281  0.0  0.0  ?  ?  ?  ?  ?  .    476  HOH B   H2     1
+ATOM   1491 O   O    . HOH  B ?   477 .     9.8098     2.4486    27.0932  0.0  0.0  ?  ?  ?  ?  ?  .    477  HOH B    O     1
+ATOM   1492 H   H1   . HOH  B ?   477 .     9.8224     3.1196    26.4107  0.0  0.0  ?  ?  ?  ?  ?  .    477  HOH B   H1     1
+ATOM   1493 H   H2   . HOH  B ?   477 .     9.0373     1.9192    26.8951  0.0  0.0  ?  ?  ?  ?  ?  .    477  HOH B   H2     1
+ATOM   1494 O   O    . HOH  B ?   478 .     3.8124    -2.8343    21.1562  0.0  0.0  ?  ?  ?  ?  ?  .    478  HOH B    O     1
+ATOM   1495 H   H1   . HOH  B ?   478 .     2.9500    -2.7256    20.7553  0.0  0.0  ?  ?  ?  ?  ?  .    478  HOH B   H1     1
+ATOM   1496 H   H2   . HOH  B ?   478 .     4.0378    -3.7507    20.9959  0.0  0.0  ?  ?  ?  ?  ?  .    478  HOH B   H2     1
+ATOM   1497 O   O    . HOH  B ?   479 .     7.3829    -6.7891    18.0240  0.0  0.0  ?  ?  ?  ?  ?  .    479  HOH B    O     1
+ATOM   1498 H   H1   . HOH  B ?   479 .     7.3201    -6.5460    17.1003  0.0  0.0  ?  ?  ?  ?  ?  .    479  HOH B   H1     1
+ATOM   1499 H   H2   . HOH  B ?   479 .     8.2578    -7.1670    18.1137  0.0  0.0  ?  ?  ?  ?  ?  .    479  HOH B   H2     1
+ATOM   1500 O   O    . HOH  B ?   480 .     3.7293    -1.9648    17.6860  0.0  0.0  ?  ?  ?  ?  ?  .    480  HOH B    O     1
+ATOM   1501 H   H1   . HOH  B ?   480 .     2.8751    -1.8649    17.2657  0.0  0.0  ?  ?  ?  ?  ?  .    480  HOH B   H1     1
+ATOM   1502 H   H2   . HOH  B ?   480 .     4.0794    -2.7802    17.3273  0.0  0.0  ?  ?  ?  ?  ?  .    480  HOH B   H2     1
+ATOM   1503 O   O    . HOH  B ?   481 .     3.5990    -9.2184    17.6858  0.0  0.0  ?  ?  ?  ?  ?  .    481  HOH B    O     1
+ATOM   1504 H   H1   . HOH  B ?   481 .     2.6835    -9.4549    17.8345  0.0  0.0  ?  ?  ?  ?  ?  .    481  HOH B   H1     1
+ATOM   1505 H   H2   . HOH  B ?   481 .     3.8762    -9.7768    16.9594  0.0  0.0  ?  ?  ?  ?  ?  .    481  HOH B   H2     1
+ATOM   1506 O   O    . HOH  B ?   482 .     1.6972    10.9346    36.5802  0.0  0.0  ?  ?  ?  ?  ?  .    482  HOH B    O     1
+ATOM   1507 H   H1   . HOH  B ?   482 .     2.6328    10.7966    36.4329  0.0  0.0  ?  ?  ?  ?  ?  .    482  HOH B   H1     1
+ATOM   1508 H   H2   . HOH  B ?   482 .     1.4010    11.4161    35.8078  0.0  0.0  ?  ?  ?  ?  ?  .    482  HOH B   H2     1
+ATOM   1509 O   O    . HOH  B ?   483 .   -19.7111    -4.5782    24.4688  0.0  0.0  ?  ?  ?  ?  ?  .    483  HOH B    O     1
+ATOM   1510 H   H1   . HOH  B ?   483 .   -19.2757    -3.7269    24.5137  0.0  0.0  ?  ?  ?  ?  ?  .    483  HOH B   H1     1
+ATOM   1511 H   H2   . HOH  B ?   483 .   -20.0883    -4.6087    23.5896  0.0  0.0  ?  ?  ?  ?  ?  .    483  HOH B   H2     1
+ATOM   1512 O   O    . HOH  B ?   484 .    -1.1286     0.5380     8.8052  0.0  0.0  ?  ?  ?  ?  ?  .    484  HOH B    O     1
+ATOM   1513 H   H1   . HOH  B ?   484 .    -2.0129     0.8693     8.6489  0.0  0.0  ?  ?  ?  ?  ?  .    484  HOH B   H1     1
+ATOM   1514 H   H2   . HOH  B ?   484 .    -1.1923     0.0664     9.6357  0.0  0.0  ?  ?  ?  ?  ?  .    484  HOH B   H2     1
+ATOM   1515 O   O    . HOH  B ?   485 .    -1.6252    -6.5535    19.0988  0.0  0.0  ?  ?  ?  ?  ?  .    485  HOH B    O     1
+ATOM   1516 H   H1   . HOH  B ?   485 .    -0.8753    -6.8217    18.5678  0.0  0.0  ?  ?  ?  ?  ?  .    485  HOH B   H1     1
+ATOM   1517 H   H2   . HOH  B ?   485 .    -1.4708    -5.6266    19.2812  0.0  0.0  ?  ?  ?  ?  ?  .    485  HOH B   H2     1
+ATOM   1518 O   O    . HOH  B ?   486 .     8.0986    11.5678    21.3103  0.0  0.0  ?  ?  ?  ?  ?  .    486  HOH B    O     1
+ATOM   1519 H   H1   . HOH  B ?   486 .     7.5594    11.7657    20.5446  0.0  0.0  ?  ?  ?  ?  ?  .    486  HOH B   H1     1
+ATOM   1520 H   H2   . HOH  B ?   486 .     8.9927    11.7659    21.0319  0.0  0.0  ?  ?  ?  ?  ?  .    486  HOH B   H2     1
+ATOM   1521 O   O    . HOH  B ?   487 .     7.8244    -8.2525    10.8877  0.0  0.0  ?  ?  ?  ?  ?  .    487  HOH B    O     1
+ATOM   1522 H   H1   . HOH  B ?   487 .     8.1391    -9.1093    10.5993  0.0  0.0  ?  ?  ?  ?  ?  .    487  HOH B   H1     1
+ATOM   1523 H   H2   . HOH  B ?   487 .     7.3301    -7.9145    10.1408  0.0  0.0  ?  ?  ?  ?  ?  .    487  HOH B   H2     1
+ATOM   1524 O   O    . HOH  B ?   488 .    -3.8602    -4.6844     7.9609  0.0  0.0  ?  ?  ?  ?  ?  .    488  HOH B    O     1
+ATOM   1525 H   H1   . HOH  B ?   488 .    -4.6982    -4.7030     8.4231  0.0  0.0  ?  ?  ?  ?  ?  .    488  HOH B   H1     1
+ATOM   1526 H   H2   . HOH  B ?   488 .    -3.3620    -3.9919     8.3950  0.0  0.0  ?  ?  ?  ?  ?  .    488  HOH B   H2     1
+ATOM   1527 O   O    . HOH  B ?   489 .    -0.6549     5.0976    32.7238  0.0  0.0  ?  ?  ?  ?  ?  .    489  HOH B    O     1
+ATOM   1528 H   H1   . HOH  B ?   489 .     0.0987     4.5359    32.5426  0.0  0.0  ?  ?  ?  ?  ?  .    489  HOH B   H1     1
+ATOM   1529 H   H2   . HOH  B ?   489 .    -0.6390     5.2218    33.6728  0.0  0.0  ?  ?  ?  ?  ?  .    489  HOH B   H2     1
+ATOM   1530 O   O    . HOH  B ?   490 .     5.0743    -5.5148    21.2086  0.0  0.0  ?  ?  ?  ?  ?  .    490  HOH B    O     1
+ATOM   1531 H   H1   . HOH  B ?   490 .     5.8193    -5.0606    20.8151  0.0  0.0  ?  ?  ?  ?  ?  .    490  HOH B   H1     1
+ATOM   1532 H   H2   . HOH  B ?   490 .     4.8496    -6.1987    20.5777  0.0  0.0  ?  ?  ?  ?  ?  .    490  HOH B   H2     1
+ATOM   1533 O   O    . HOH  B ?   491 .     5.6361    -4.8199    12.0527  0.0  0.0  ?  ?  ?  ?  ?  .    491  HOH B    O     1
+ATOM   1534 H   H1   . HOH  B ?   491 .     4.8517    -5.3661    12.1039  0.0  0.0  ?  ?  ?  ?  ?  .    491  HOH B   H1     1
+ATOM   1535 H   H2   . HOH  B ?   491 .     5.8166    -4.7466    11.1155  0.0  0.0  ?  ?  ?  ?  ?  .    491  HOH B   H2     1
+ATOM   1536 O   O    . HOH  B ?   492 .   -18.4665    10.7180    19.6025  0.0  0.0  ?  ?  ?  ?  ?  .    492  HOH B    O     1
+ATOM   1537 H   H1   . HOH  B ?   492 .   -18.9548    10.1802    20.2258  0.0  0.0  ?  ?  ?  ?  ?  .    492  HOH B   H1     1
+ATOM   1538 H   H2   . HOH  B ?   492 .   -17.5866    10.7774    19.9747  0.0  0.0  ?  ?  ?  ?  ?  .    492  HOH B   H2     1
+ATOM   1539 O   O    . HOH  B ?   493 .    -5.5241     0.1574    28.0281  0.0  0.0  ?  ?  ?  ?  ?  .    493  HOH B    O     1
+ATOM   1540 H   H1   . HOH  B ?   493 .    -6.3445     0.4407    28.4319  0.0  0.0  ?  ?  ?  ?  ?  .    493  HOH B   H1     1
+ATOM   1541 H   H2   . HOH  B ?   493 .    -4.8634     0.2911    28.7077  0.0  0.0  ?  ?  ?  ?  ?  .    493  HOH B   H2     1
+ATOM   1542 O   O    . HOH  B ?   494 .    -1.9403    12.2916    16.1116  0.0  0.0  ?  ?  ?  ?  ?  .    494  HOH B    O     1
+ATOM   1543 H   H1   . HOH  B ?   494 .    -1.4635    13.0995    16.3019  0.0  0.0  ?  ?  ?  ?  ?  .    494  HOH B   H1     1
+ATOM   1544 H   H2   . HOH  B ?   494 .    -1.4386    11.8765    15.4100  0.0  0.0  ?  ?  ?  ?  ?  .    494  HOH B   H2     1
+ATOM   1545 O   O    . HOH  B ?   495 .    -3.7047    -4.1311    11.2590  0.0  0.0  ?  ?  ?  ?  ?  .    495  HOH B    O     1
+ATOM   1546 H   H1   . HOH  B ?   495 .    -3.2022    -3.6752    10.5838  0.0  0.0  ?  ?  ?  ?  ?  .    495  HOH B   H1     1
+ATOM   1547 H   H2   . HOH  B ?   495 .    -3.2982    -4.9957    11.3180  0.0  0.0  ?  ?  ?  ?  ?  .    495  HOH B   H2     1
+ATOM   1548 O   O    . HOH  B ?   496 .   -14.3044    -8.2181    25.2916  0.0  0.0  ?  ?  ?  ?  ?  .    496  HOH B    O     1
+ATOM   1549 H   H1   . HOH  B ?   496 .   -13.7800    -8.6705    25.9522  0.0  0.0  ?  ?  ?  ?  ?  .    496  HOH B   H1     1
+ATOM   1550 H   H2   . HOH  B ?   496 .   -14.5598    -8.9052    24.6760  0.0  0.0  ?  ?  ?  ?  ?  .    496  HOH B   H2     1
+ATOM   1551 O   O    . HOH  B ?   497 .     4.8260    -5.6756    26.0205  0.0  0.0  ?  ?  ?  ?  ?  .    497  HOH B    O     1
+ATOM   1552 H   H1   . HOH  B ?   497 .     5.7686    -5.7077    25.8568  0.0  0.0  ?  ?  ?  ?  ?  .    497  HOH B   H1     1
+ATOM   1553 H   H2   . HOH  B ?   497 .     4.4522    -5.3394    25.2060  0.0  0.0  ?  ?  ?  ?  ?  .    497  HOH B   H2     1
+ATOM   1554 O   O    . HOH  B ?   498 .    -9.8137    -3.7987    27.7164  0.0  0.0  ?  ?  ?  ?  ?  .    498  HOH B    O     1
+ATOM   1555 H   H1   . HOH  B ?   498 .    -8.8994    -3.9632    27.4860  0.0  0.0  ?  ?  ?  ?  ?  .    498  HOH B   H1     1
+ATOM   1556 H   H2   . HOH  B ?   498 .    -9.8883    -4.0896    28.6253  0.0  0.0  ?  ?  ?  ?  ?  .    498  HOH B   H2     1
+ATOM   1557 O   O    . HOH  B ?   499 .   -14.8630    -3.0605    18.9517  0.0  0.0  ?  ?  ?  ?  ?  .    499  HOH B    O     1
+ATOM   1558 H   H1   . HOH  B ?   499 .   -15.8090    -2.9503    19.0474  0.0  0.0  ?  ?  ?  ?  ?  .    499  HOH B   H1     1
+ATOM   1559 H   H2   . HOH  B ?   499 .   -14.4967    -2.2094    19.1919  0.0  0.0  ?  ?  ?  ?  ?  .    499  HOH B   H2     1
+ATOM   1560 O   O    . HOH  B ?   500 .     8.3011   -10.8415    10.0989  0.0  0.0  ?  ?  ?  ?  ?  .    500  HOH B    O     1
+ATOM   1561 H   H1   . HOH  B ?   500 .     8.5894   -11.0465     9.2095  0.0  0.0  ?  ?  ?  ?  ?  .    500  HOH B   H1     1
+ATOM   1562 H   H2   . HOH  B ?   500 .     7.6412   -11.5061    10.2965  0.0  0.0  ?  ?  ?  ?  ?  .    500  HOH B   H2     1
+ATOM   1563 O   O    . HOH  B ?   501 .   -18.8347    13.6293    17.5225  0.0  0.0  ?  ?  ?  ?  ?  .    501  HOH B    O     1
+ATOM   1564 H   H1   . HOH  B ?   501 .   -18.3843    13.8392    16.7044  0.0  0.0  ?  ?  ?  ?  ?  .    501  HOH B   H1     1
+ATOM   1565 H   H2   . HOH  B ?   501 .   -19.2733    12.7965    17.3482  0.0  0.0  ?  ?  ?  ?  ?  .    501  HOH B   H2     1
+ATOM   1566 O   O    . HOH  B ?   502 .   -19.3649    -7.7566     9.2784  0.0  0.0  ?  ?  ?  ?  ?  .    502  HOH B    O     1
+ATOM   1567 H   H1   . HOH  B ?   502 .   -19.5007    -7.8141     8.3326  0.0  0.0  ?  ?  ?  ?  ?  .    502  HOH B   H1     1
+ATOM   1568 H   H2   . HOH  B ?   502 .   -20.1365    -8.1773     9.6577  0.0  0.0  ?  ?  ?  ?  ?  .    502  HOH B   H2     1
+ATOM   1569 O   O    . HOH  B ?   503 .     5.4718    12.0140    13.1182  0.0  0.0  ?  ?  ?  ?  ?  .    503  HOH B    O     1
+ATOM   1570 H   H1   . HOH  B ?   503 .     6.1780    11.5809    13.5977  0.0  0.0  ?  ?  ?  ?  ?  .    503  HOH B   H1     1
+ATOM   1571 H   H2   . HOH  B ?   503 .     5.7255    11.9395    12.1982  0.0  0.0  ?  ?  ?  ?  ?  .    503  HOH B   H2     1
+ATOM   1572 O   O    . HOH  B ?   504 .    -0.5558     1.0006    13.1039  0.0  0.0  ?  ?  ?  ?  ?  .    504  HOH B    O     1
+ATOM   1573 H   H1   . HOH  B ?   504 .    -1.2728     1.1119    13.7281  0.0  0.0  ?  ?  ?  ?  ?  .    504  HOH B   H1     1
+ATOM   1574 H   H2   . HOH  B ?   504 .    -0.2663     1.8921    12.9096  0.0  0.0  ?  ?  ?  ?  ?  .    504  HOH B   H2     1
+ATOM   1575 O   O    . HOH  B ?   505 .    -1.4986    -3.8751    34.1761  0.0  0.0  ?  ?  ?  ?  ?  .    505  HOH B    O     1
+ATOM   1576 H   H1   . HOH  B ?   505 .    -2.4069    -3.8800    34.4783  0.0  0.0  ?  ?  ?  ?  ?  .    505  HOH B   H1     1
+ATOM   1577 H   H2   . HOH  B ?   505 .    -1.4755    -4.5261    33.4748  0.0  0.0  ?  ?  ?  ?  ?  .    505  HOH B   H2     1
+ATOM   1578 O   O    . HOH  B ?   506 .     4.2514     0.5590    23.7603  0.0  0.0  ?  ?  ?  ?  ?  .    506  HOH B    O     1
+ATOM   1579 H   H1   . HOH  B ?   506 .     4.0296    -0.3283    24.0429  0.0  0.0  ?  ?  ?  ?  ?  .    506  HOH B   H1     1
+ATOM   1580 H   H2   . HOH  B ?   506 .     3.7303     1.1284    24.3263  0.0  0.0  ?  ?  ?  ?  ?  .    506  HOH B   H2     1
+ATOM   1581 O   O    . HOH  B ?   507 .   -17.2591     2.7014    12.8620  0.0  0.0  ?  ?  ?  ?  ?  .    507  HOH B    O     1
+ATOM   1582 H   H1   . HOH  B ?   507 .   -17.6145     2.8044    11.9792  0.0  0.0  ?  ?  ?  ?  ?  .    507  HOH B   H1     1
+ATOM   1583 H   H2   . HOH  B ?   507 .   -17.8777     2.1195    13.3035  0.0  0.0  ?  ?  ?  ?  ?  .    507  HOH B   H2     1
+ATOM   1584 O   O    . HOH  B ?   508 .     6.2869    -7.2792    23.1528  0.0  0.0  ?  ?  ?  ?  ?  .    508  HOH B    O     1
+ATOM   1585 H   H1   . HOH  B ?   508 .     5.9169    -6.6642    22.5194  0.0  0.0  ?  ?  ?  ?  ?  .    508  HOH B   H1     1
+ATOM   1586 H   H2   . HOH  B ?   508 .     5.5852    -7.9105    23.3124  0.0  0.0  ?  ?  ?  ?  ?  .    508  HOH B   H2     1
+ATOM   1587 O   O    . HOH  B ?   509 .     0.8902     7.1988     8.7855  0.0  0.0  ?  ?  ?  ?  ?  .    509  HOH B    O     1
+ATOM   1588 H   H1   . HOH  B ?   509 .     1.7937     6.8975     8.6898  0.0  0.0  ?  ?  ?  ?  ?  .    509  HOH B   H1     1
+ATOM   1589 H   H2   . HOH  B ?   509 .     0.9472     8.1522     8.7221  0.0  0.0  ?  ?  ?  ?  ?  .    509  HOH B   H2     1
+ATOM   1590 O   O    . HOH  B ?   510 .     0.2607    -3.2742    36.1636  0.0  0.0  ?  ?  ?  ?  ?  .    510  HOH B    O     1
+ATOM   1591 H   H1   . HOH  B ?   510 .    -0.2109    -3.4604    35.3518  0.0  0.0  ?  ?  ?  ?  ?  .    510  HOH B   H1     1
+ATOM   1592 H   H2   . HOH  B ?   510 .    -0.4249    -3.1955    36.8269  0.0  0.0  ?  ?  ?  ?  ?  .    510  HOH B   H2     1
+ATOM   1593 O   O    . HOH  B ?   511 .     8.6398    12.8817    12.8036  0.0  0.0  ?  ?  ?  ?  ?  .    511  HOH B    O     1
+ATOM   1594 H   H1   . HOH  B ?   511 .     9.1574    13.3760    12.1680  0.0  0.0  ?  ?  ?  ?  ?  .    511  HOH B   H1     1
+ATOM   1595 H   H2   . HOH  B ?   511 .     8.5843    12.0003    12.4345  0.0  0.0  ?  ?  ?  ?  ?  .    511  HOH B   H2     1
+ATOM   1596 O   O    . HOH  B ?   512 .     0.7766   -10.2297    14.9126  0.0  0.0  ?  ?  ?  ?  ?  .    512  HOH B    O     1
+ATOM   1597 H   H1   . HOH  B ?   512 .     0.9148   -10.1981    15.8592  0.0  0.0  ?  ?  ?  ?  ?  .    512  HOH B   H1     1
+ATOM   1598 H   H2   . HOH  B ?   512 .     0.4141   -11.1009    14.7519  0.0  0.0  ?  ?  ?  ?  ?  .    512  HOH B   H2     1
+ATOM   1599 O   O    . HOH  B ?   513 .     3.6530    -6.7576    35.8123  0.0  0.0  ?  ?  ?  ?  ?  .    513  HOH B    O     1
+ATOM   1600 H   H1   . HOH  B ?   513 .     3.2770    -6.6494    34.9387  0.0  0.0  ?  ?  ?  ?  ?  .    513  HOH B   H1     1
+ATOM   1601 H   H2   . HOH  B ?   513 .     3.1179    -6.1978    36.3749  0.0  0.0  ?  ?  ?  ?  ?  .    513  HOH B   H2     1
+ATOM   1602 O   O    . HOH  B ?   514 .     6.2192   -10.1552    30.9225  0.0  0.0  ?  ?  ?  ?  ?  .    514  HOH B    O     1
+ATOM   1603 H   H1   . HOH  B ?   514 .     5.3231   -10.2457    30.5984  0.0  0.0  ?  ?  ?  ?  ?  .    514  HOH B   H1     1
+ATOM   1604 H   H2   . HOH  B ?   514 .     6.1546   -10.3352    31.8604  0.0  0.0  ?  ?  ?  ?  ?  .    514  HOH B   H2     1
+ATOM   1605 O   O    . HOH  B ?   515 .     6.9037     9.1155    18.9358  0.0  0.0  ?  ?  ?  ?  ?  .    515  HOH B    O     1
+ATOM   1606 H   H1   . HOH  B ?   515 .     6.1349     8.8243    18.4456  0.0  0.0  ?  ?  ?  ?  ?  .    515  HOH B   H1     1
+ATOM   1607 H   H2   . HOH  B ?   515 .     6.9105     8.5665    19.7199  0.0  0.0  ?  ?  ?  ?  ?  .    515  HOH B   H2     1
+ATOM   1608 O   O    . HOH  B ?   516 .     2.8520    -5.6364    18.1995  0.0  0.0  ?  ?  ?  ?  ?  .    516  HOH B    O     1
+ATOM   1609 H   H1   . HOH  B ?   516 .     3.1873    -5.1050    17.4774  0.0  0.0  ?  ?  ?  ?  ?  .    516  HOH B   H1     1
+ATOM   1610 H   H2   . HOH  B ?   516 .     3.5885    -6.1946    18.4488  0.0  0.0  ?  ?  ?  ?  ?  .    516  HOH B   H2     1
+ATOM   1611 O   O    . HOH  B ?   517 .     4.3857   -10.8023    27.6428  0.0  0.0  ?  ?  ?  ?  ?  .    517  HOH B    O     1
+ATOM   1612 H   H1   . HOH  B ?   517 .     5.3286   -10.9181    27.5255  0.0  0.0  ?  ?  ?  ?  ?  .    517  HOH B   H1     1
+ATOM   1613 H   H2   . HOH  B ?   517 .     4.2017    -9.9399    27.2704  0.0  0.0  ?  ?  ?  ?  ?  .    517  HOH B   H2     1
+ATOM   1614 O   O    . HOH  B ?   518 .     2.6479    12.9950    21.8617  0.0  0.0  ?  ?  ?  ?  ?  .    518  HOH B    O     1
+ATOM   1615 H   H1   . HOH  B ?   518 .     3.0815    12.6083    22.6224  0.0  0.0  ?  ?  ?  ?  ?  .    518  HOH B   H1     1
+ATOM   1616 H   H2   . HOH  B ?   518 .     3.3461    13.1006    21.2155  0.0  0.0  ?  ?  ?  ?  ?  .    518  HOH B   H2     1
+ATOM   1617 O   O    . HOH  B ?   519 .     5.6006    -2.9381    32.0847  0.0  0.0  ?  ?  ?  ?  ?  .    519  HOH B    O     1
+ATOM   1618 H   H1   . HOH  B ?   519 .     5.7040    -3.8882    32.1378  0.0  0.0  ?  ?  ?  ?  ?  .    519  HOH B   H1     1
+ATOM   1619 H   H2   . HOH  B ?   519 .     6.4766    -2.5916    32.2547  0.0  0.0  ?  ?  ?  ?  ?  .    519  HOH B   H2     1
+ATOM   1620 O   O    . HOH  B ?   520 .   -19.0348    -0.2796    18.8371  0.0  0.0  ?  ?  ?  ?  ?  .    520  HOH B    O     1
+ATOM   1621 H   H1   . HOH  B ?   520 .   -19.3773    -0.3242    19.7298  0.0  0.0  ?  ?  ?  ?  ?  .    520  HOH B   H1     1
+ATOM   1622 H   H2   . HOH  B ?   520 .   -18.4390     0.4695    18.8457  0.0  0.0  ?  ?  ?  ?  ?  .    520  HOH B   H2     1
+ATOM   1623 O   O    . HOH  B ?   521 .     5.5427     8.2798    14.3146  0.0  0.0  ?  ?  ?  ?  ?  .    521  HOH B    O     1
+ATOM   1624 H   H1   . HOH  B ?   521 .     4.8876     7.7508    14.7698  0.0  0.0  ?  ?  ?  ?  ?  .    521  HOH B   H1     1
+ATOM   1625 H   H2   . HOH  B ?   521 .     6.3146     7.7158    14.2653  0.0  0.0  ?  ?  ?  ?  ?  .    521  HOH B   H2     1
+ATOM   1626 O   O    . HOH  B ?   522 .    -3.6330    -1.4285    14.5340  0.0  0.0  ?  ?  ?  ?  ?  .    522  HOH B    O     1
+ATOM   1627 H   H1   . HOH  B ?   522 .    -4.2889    -1.9908    14.1219  0.0  0.0  ?  ?  ?  ?  ?  .    522  HOH B   H1     1
+ATOM   1628 H   H2   . HOH  B ?   522 .    -2.7968    -1.7445    14.1919  0.0  0.0  ?  ?  ?  ?  ?  .    522  HOH B   H2     1
+ATOM   1629 O   O    . HOH  B ?   523 .    -1.9436    14.4844    11.9317  0.0  0.0  ?  ?  ?  ?  ?  .    523  HOH B    O     1
+ATOM   1630 H   H1   . HOH  B ?   523 .    -1.1689    13.9222    11.9404  0.0  0.0  ?  ?  ?  ?  ?  .    523  HOH B   H1     1
+ATOM   1631 H   H2   . HOH  B ?   523 .    -2.6764    13.8855    12.0746  0.0  0.0  ?  ?  ?  ?  ?  .    523  HOH B   H2     1
+ATOM   1632 O   O    . HOH  B ?   524 .   -15.7046    15.2682    11.3218  0.0  0.0  ?  ?  ?  ?  ?  .    524  HOH B    O     1
+ATOM   1633 H   H1   . HOH  B ?   524 .   -15.9635    15.9773    11.9104  0.0  0.0  ?  ?  ?  ?  ?  .    524  HOH B   H1     1
+ATOM   1634 H   H2   . HOH  B ?   524 .   -16.3858    14.6047    11.4311  0.0  0.0  ?  ?  ?  ?  ?  .    524  HOH B   H2     1
+ATOM   1635 O   O    . HOH  B ?   525 .     2.7511    11.4585    16.0706  0.0  0.0  ?  ?  ?  ?  ?  .    525  HOH B    O     1
+ATOM   1636 H   H1   . HOH  B ?   525 .     2.5498    12.3018    15.6649  0.0  0.0  ?  ?  ?  ?  ?  .    525  HOH B   H1     1
+ATOM   1637 H   H2   . HOH  B ?   525 .     2.3168    10.8138    15.5121  0.0  0.0  ?  ?  ?  ?  ?  .    525  HOH B   H2     1
+ATOM   1638 O   O    . HOH  B ?   526 .     4.9421    15.5433    22.1178  0.0  0.0  ?  ?  ?  ?  ?  .    526  HOH B    O     1
+ATOM   1639 H   H1   . HOH  B ?   526 .     4.8731    14.7968    21.5227  0.0  0.0  ?  ?  ?  ?  ?  .    526  HOH B   H1     1
+ATOM   1640 H   H2   . HOH  B ?   526 .     4.0491    15.6819    22.4334  0.0  0.0  ?  ?  ?  ?  ?  .    526  HOH B   H2     1
+ATOM   1641 O   O    . HOH  B ?   527 .   -19.2312    -5.8387    15.0657  0.0  0.0  ?  ?  ?  ?  ?  .    527  HOH B    O     1
+ATOM   1642 H   H1   . HOH  B ?   527 .   -18.7196    -6.6026    14.7994  0.0  0.0  ?  ?  ?  ?  ?  .    527  HOH B   H1     1
+ATOM   1643 H   H2   . HOH  B ?   527 .   -19.2794    -5.2959    14.2787  0.0  0.0  ?  ?  ?  ?  ?  .    527  HOH B   H2     1
+ATOM   1644 O   O    . HOH  B ?   528 .   -13.7497   -10.2985    20.9345  0.0  0.0  ?  ?  ?  ?  ?  .    528  HOH B    O     1
+ATOM   1645 H   H1   . HOH  B ?   528 .   -12.7997   -10.1862    20.9019  0.0  0.0  ?  ?  ?  ?  ?  .    528  HOH B   H1     1
+ATOM   1646 H   H2   . HOH  B ?   528 .   -14.0914    -9.6236    20.3480  0.0  0.0  ?  ?  ?  ?  ?  .    528  HOH B   H2     1
+ATOM   1647 O   O    . HOH  B ?   529 .     0.5311     0.4216    34.3658  0.0  0.0  ?  ?  ?  ?  ?  .    529  HOH B    O     1
+ATOM   1648 H   H1   . HOH  B ?   529 .     0.9488    -0.1564    35.0043  0.0  0.0  ?  ?  ?  ?  ?  .    529  HOH B   H1     1
+ATOM   1649 H   H2   . HOH  B ?   529 .     1.2097     0.5862    33.7111  0.0  0.0  ?  ?  ?  ?  ?  .    529  HOH B   H2     1
+ATOM   1650 O   O    . HOH  B ?   530 .    -7.7848    -6.3903     7.2695  0.0  0.0  ?  ?  ?  ?  ?  .    530  HOH B    O     1
+ATOM   1651 H   H1   . HOH  B ?   530 .    -8.7268    -6.2800     7.3985  0.0  0.0  ?  ?  ?  ?  ?  .    530  HOH B   H1     1
+ATOM   1652 H   H2   . HOH  B ?   530 .    -7.7066    -6.7951     6.4056  0.0  0.0  ?  ?  ?  ?  ?  .    530  HOH B   H2     1
+ATOM   1653 O   O    . HOH  B ?   531 .     4.3109    -9.1163    23.2894  0.0  0.0  ?  ?  ?  ?  ?  .    531  HOH B    O     1
+ATOM   1654 H   H1   . HOH  B ?   531 .     4.4204    -9.4139    22.3863  0.0  0.0  ?  ?  ?  ?  ?  .    531  HOH B   H1     1
+ATOM   1655 H   H2   . HOH  B ?   531 .     3.9083    -9.8588    23.7396  0.0  0.0  ?  ?  ?  ?  ?  .    531  HOH B   H2     1
+ATOM   1656 O   O    . HOH  B ?   532 .   -11.0825    -7.4741    26.9467  0.0  0.0  ?  ?  ?  ?  ?  .    532  HOH B    O     1
+ATOM   1657 H   H1   . HOH  B ?   532 .   -10.8429    -7.4565    27.8733  0.0  0.0  ?  ?  ?  ?  ?  .    532  HOH B   H1     1
+ATOM   1658 H   H2   . HOH  B ?   532 .   -11.7112    -8.1923    26.8750  0.0  0.0  ?  ?  ?  ?  ?  .    532  HOH B   H2     1
+ATOM   1659 O   O    . HOH  B ?   533 .     7.6693    -6.4226    34.2422  0.0  0.0  ?  ?  ?  ?  ?  .    533  HOH B    O     1
+ATOM   1660 H   H1   . HOH  B ?   533 .     8.5324    -6.3310    33.8387  0.0  0.0  ?  ?  ?  ?  ?  .    533  HOH B   H1     1
+ATOM   1661 H   H2   . HOH  B ?   533 .     7.0556    -6.1460    33.5616  0.0  0.0  ?  ?  ?  ?  ?  .    533  HOH B   H2     1
+ATOM   1662 O   O    . HOH  B ?   534 .     0.8635    -9.9081    17.7511  0.0  0.0  ?  ?  ?  ?  ?  .    534  HOH B    O     1
+ATOM   1663 H   H1   . HOH  B ?   534 .     0.4513   -10.2239    18.5553  0.0  0.0  ?  ?  ?  ?  ?  .    534  HOH B   H1     1
+ATOM   1664 H   H2   . HOH  B ?   534 .     0.6729    -8.9702    17.7361  0.0  0.0  ?  ?  ?  ?  ?  .    534  HOH B   H2     1
+ATOM   1665 O   O    . HOH  B ?   535 .     1.2320    -5.1113    22.9615  0.0  0.0  ?  ?  ?  ?  ?  .    535  HOH B    O     1
+ATOM   1666 H   H1   . HOH  B ?   535 .     0.4835    -4.5367    23.1224  0.0  0.0  ?  ?  ?  ?  ?  .    535  HOH B   H1     1
+ATOM   1667 H   H2   . HOH  B ?   535 .     1.2353    -5.2411    22.0131  0.0  0.0  ?  ?  ?  ?  ?  .    535  HOH B   H2     1
+ATOM   1668 O   O    . HOH  B ?   536 .    -2.1718    -0.6253    36.4934  0.0  0.0  ?  ?  ?  ?  ?  .    536  HOH B    O     1
+ATOM   1669 H   H1   . HOH  B ?   536 .    -2.7601     0.0401    36.8504  0.0  0.0  ?  ?  ?  ?  ?  .    536  HOH B   H1     1
+ATOM   1670 H   H2   . HOH  B ?   536 .    -2.2770    -0.5544    35.5446  0.0  0.0  ?  ?  ?  ?  ?  .    536  HOH B   H2     1
+ATOM   1671 O   O    . HOH  B ?   537 .     8.1834    -9.0102    15.5810  0.0  0.0  ?  ?  ?  ?  ?  .    537  HOH B    O     1
+ATOM   1672 H   H1   . HOH  B ?   537 .     7.5867    -9.4294    16.2011  0.0  0.0  ?  ?  ?  ?  ?  .    537  HOH B   H1     1
+ATOM   1673 H   H2   . HOH  B ?   537 .     7.7595    -9.1182    14.7296  0.0  0.0  ?  ?  ?  ?  ?  .    537  HOH B   H2     1
+ATOM   1674 O   O    . HOH  B ?   538 .   -15.8405     7.1928    23.0442  0.0  0.0  ?  ?  ?  ?  ?  .    538  HOH B    O     1
+ATOM   1675 H   H1   . HOH  B ?   538 .   -16.6858     7.4272    22.6611  0.0  0.0  ?  ?  ?  ?  ?  .    538  HOH B   H1     1
+ATOM   1676 H   H2   . HOH  B ?   538 .   -15.9673     7.2968    23.9873  0.0  0.0  ?  ?  ?  ?  ?  .    538  HOH B   H2     1
+ATOM   1677 O   O    . HOH  B ?   539 .     2.9242     2.2026    25.5389  0.0  0.0  ?  ?  ?  ?  ?  .    539  HOH B    O     1
+ATOM   1678 H   H1   . HOH  B ?   539 .     2.8384     1.8902    26.4396  0.0  0.0  ?  ?  ?  ?  ?  .    539  HOH B   H1     1
+ATOM   1679 H   H2   . HOH  B ?   539 .     3.3285     3.0663    25.6220  0.0  0.0  ?  ?  ?  ?  ?  .    539  HOH B   H2     1
+ATOM   1680 O   O    . HOH  B ?   540 .   -17.3856    -6.4541    29.3005  0.0  0.0  ?  ?  ?  ?  ?  .    540  HOH B    O     1
+ATOM   1681 H   H1   . HOH  B ?   540 .   -18.0494    -6.6586    28.6419  0.0  0.0  ?  ?  ?  ?  ?  .    540  HOH B   H1     1
+ATOM   1682 H   H2   . HOH  B ?   540 .   -16.7449    -5.9153    28.8362  0.0  0.0  ?  ?  ?  ?  ?  .    540  HOH B   H2     1
+ATOM   1683 O   O    . HOH  B ?   541 .     9.2986    10.9612    30.6759  0.0  0.0  ?  ?  ?  ?  ?  .    541  HOH B    O     1
+ATOM   1684 H   H1   . HOH  B ?   541 .    10.0400    10.4525    30.3476  0.0  0.0  ?  ?  ?  ?  ?  .    541  HOH B   H1     1
+ATOM   1685 H   H2   . HOH  B ?   541 .     8.6050    10.8174    30.0321  0.0  0.0  ?  ?  ?  ?  ?  .    541  HOH B   H2     1
+ATOM   1686 O   O    . HOH  B ?   542 .     2.8334    19.7650    14.0660  0.0  0.0  ?  ?  ?  ?  ?  .    542  HOH B    O     1
+ATOM   1687 H   H1   . HOH  B ?   542 .     2.0381    19.7236    14.5971  0.0  0.0  ?  ?  ?  ?  ?  .    542  HOH B   H1     1
+ATOM   1688 H   H2   . HOH  B ?   542 .     3.3627    19.0270    14.3685  0.0  0.0  ?  ?  ?  ?  ?  .    542  HOH B   H2     1
+ATOM   1689 O   O    . HOH  B ?   543 .    10.5043    -1.3154    13.7503  0.0  0.0  ?  ?  ?  ?  ?  .    543  HOH B    O     1
+ATOM   1690 H   H1   . HOH  B ?   543 .     9.5664    -1.2565    13.9322  0.0  0.0  ?  ?  ?  ?  ?  .    543  HOH B   H1     1
+ATOM   1691 H   H2   . HOH  B ?   543 .    10.5751    -1.9831    13.0682  0.0  0.0  ?  ?  ?  ?  ?  .    543  HOH B   H2     1
+ATOM   1692 O   O    . HOH  B ?   544 .    -7.8964    -3.1228    18.8728  0.0  0.0  ?  ?  ?  ?  ?  .    544  HOH B    O     1
+ATOM   1693 H   H1   . HOH  B ?   544 .    -7.4796    -3.1730    18.0126  0.0  0.0  ?  ?  ?  ?  ?  .    544  HOH B   H1     1
+ATOM   1694 H   H2   . HOH  B ?   544 .    -7.9130    -4.0276    19.1847  0.0  0.0  ?  ?  ?  ?  ?  .    544  HOH B   H2     1
+ATOM   1695 O   O    . HOH  B ?   545 .     1.0647     0.0017    18.7319  0.0  0.0  ?  ?  ?  ?  ?  .    545  HOH B    O     1
+ATOM   1696 H   H1   . HOH  B ?   545 .     0.1879    -0.0406    18.3501  0.0  0.0  ?  ?  ?  ?  ?  .    545  HOH B   H1     1
+ATOM   1697 H   H2   . HOH  B ?   545 .     1.6193     0.3290    18.0238  0.0  0.0  ?  ?  ?  ?  ?  .    545  HOH B   H2     1
+ATOM   1698 O   O    . HOH  B ?   546 .     7.7961    -1.3946    25.2162  0.0  0.0  ?  ?  ?  ?  ?  .    546  HOH B    O     1
+ATOM   1699 H   H1   . HOH  B ?   546 .     8.6547    -1.8177    25.2141  0.0  0.0  ?  ?  ?  ?  ?  .    546  HOH B   H1     1
+ATOM   1700 H   H2   . HOH  B ?   546 .     7.2968    -1.8681    25.8815  0.0  0.0  ?  ?  ?  ?  ?  .    546  HOH B   H2     1
+ATOM   1701 O   O    . HOH  B ?   547 .     4.4533    10.6063    35.9555  0.0  0.0  ?  ?  ?  ?  ?  .    547  HOH B    O     1
+ATOM   1702 H   H1   . HOH  B ?   547 .     4.1723    10.3730    35.0707  0.0  0.0  ?  ?  ?  ?  ?  .    547  HOH B   H1     1
+ATOM   1703 H   H2   . HOH  B ?   547 .     5.2229    11.1602    35.8246  0.0  0.0  ?  ?  ?  ?  ?  .    547  HOH B   H2     1
+ATOM   1704 O   O    . HOH  B ?   548 .   -17.4324    -1.9581    15.7159  0.0  0.0  ?  ?  ?  ?  ?  .    548  HOH B    O     1
+ATOM   1705 H   H1   . HOH  B ?   548 .   -16.8197    -1.4987    16.2901  0.0  0.0  ?  ?  ?  ?  ?  .    548  HOH B   H1     1
+ATOM   1706 H   H2   . HOH  B ?   548 .   -18.1342    -1.3263    15.5592  0.0  0.0  ?  ?  ?  ?  ?  .    548  HOH B   H2     1
+ATOM   1707 O   O    . HOH  B ?   549 .   -18.5627    -2.1134    24.9662  0.0  0.0  ?  ?  ?  ?  ?  .    549  HOH B    O     1
+ATOM   1708 H   H1   . HOH  B ?   549 .   -17.7363    -1.9081    25.4034  0.0  0.0  ?  ?  ?  ?  ?  .    549  HOH B   H1     1
+ATOM   1709 H   H2   . HOH  B ?   549 .   -19.2308    -1.9707    25.6367  0.0  0.0  ?  ?  ?  ?  ?  .    549  HOH B   H2     1
+ATOM   1710 O   O    . HOH  B ?   550 .     7.1029    -4.5374    19.6181  0.0  0.0  ?  ?  ?  ?  ?  .    550  HOH B    O     1
+ATOM   1711 H   H1   . HOH  B ?   550 .     7.2747    -5.3326    19.1136  0.0  0.0  ?  ?  ?  ?  ?  .    550  HOH B   H1     1
+ATOM   1712 H   H2   . HOH  B ?   550 .     7.0543    -3.8425    18.9616  0.0  0.0  ?  ?  ?  ?  ?  .    550  HOH B   H2     1
+ATOM   1713 O   O    . HOH  B ?   551 .   -14.6012    -7.3050    10.0461  0.0  0.0  ?  ?  ?  ?  ?  .    551  HOH B    O     1
+ATOM   1714 H   H1   . HOH  B ?   551 .   -14.9126    -6.5643    10.5663  0.0  0.0  ?  ?  ?  ?  ?  .    551  HOH B   H1     1
+ATOM   1715 H   H2   . HOH  B ?   551 .   -15.3419    -7.5316     9.4838  0.0  0.0  ?  ?  ?  ?  ?  .    551  HOH B   H2     1
+ATOM   1716 O   O    . HOH  B ?   552 .     0.2976    -7.5549    14.8915  0.0  0.0  ?  ?  ?  ?  ?  .    552  HOH B    O     1
+ATOM   1717 H   H1   . HOH  B ?   552 .     0.5218    -8.4789    14.7813  0.0  0.0  ?  ?  ?  ?  ?  .    552  HOH B   H1     1
+ATOM   1718 H   H2   . HOH  B ?   552 .    -0.6522    -7.5508    15.0103  0.0  0.0  ?  ?  ?  ?  ?  .    552  HOH B   H2     1
+ATOM   1719 O   O    . HOH  B ?   553 .    -2.8102    18.8906    17.0213  0.0  0.0  ?  ?  ?  ?  ?  .    553  HOH B    O     1
+ATOM   1720 H   H1   . HOH  B ?   553 .    -3.3979    18.9252    17.7760  0.0  0.0  ?  ?  ?  ?  ?  .    553  HOH B   H1     1
+ATOM   1721 H   H2   . HOH  B ?   553 .    -3.3333    19.2277    16.2941  0.0  0.0  ?  ?  ?  ?  ?  .    553  HOH B   H2     1
+ATOM   1722 O   O    . HOH  B ?   554 .   -14.5298    -1.3021    12.6304  0.0  0.0  ?  ?  ?  ?  ?  .    554  HOH B    O     1
+ATOM   1723 H   H1   . HOH  B ?   554 .   -14.6677    -0.7392    13.3922  0.0  0.0  ?  ?  ?  ?  ?  .    554  HOH B   H1     1
+ATOM   1724 H   H2   . HOH  B ?   554 .   -14.0303    -0.7606    12.0192  0.0  0.0  ?  ?  ?  ?  ?  .    554  HOH B   H2     1
+ATOM   1725 O   O    . HOH  B ?   555 .     0.0196    16.4331    27.5603  0.0  0.0  ?  ?  ?  ?  ?  .    555  HOH B    O     1
+ATOM   1726 H   H1   . HOH  B ?   555 .     0.6462    15.7856    27.2374  0.0  0.0  ?  ?  ?  ?  ?  .    555  HOH B   H1     1
+ATOM   1727 H   H2   . HOH  B ?   555 .     0.2235    17.2296    27.0702  0.0  0.0  ?  ?  ?  ?  ?  .    555  HOH B   H2     1
+ATOM   1728 O   O    . HOH  B ?   556 .     5.6254    16.8334    27.8426  0.0  0.0  ?  ?  ?  ?  ?  .    556  HOH B    O     1
+ATOM   1729 H   H1   . HOH  B ?   556 .     5.0946    16.0683    27.6209  0.0  0.0  ?  ?  ?  ?  ?  .    556  HOH B   H1     1
+ATOM   1730 H   H2   . HOH  B ?   556 .     5.1145    17.5792    27.5281  0.0  0.0  ?  ?  ?  ?  ?  .    556  HOH B   H2     1
+ATOM   1731 O   O    . HOH  B ?   557 .    -4.3260     4.9030     6.6905  0.0  0.0  ?  ?  ?  ?  ?  .    557  HOH B    O     1
+ATOM   1732 H   H1   . HOH  B ?   557 .    -4.7815     4.0614     6.6704  0.0  0.0  ?  ?  ?  ?  ?  .    557  HOH B   H1     1
+ATOM   1733 H   H2   . HOH  B ?   557 .    -3.4660     4.7195     6.3123  0.0  0.0  ?  ?  ?  ?  ?  .    557  HOH B   H2     1
+ATOM   1734 O   O    . HOH  B ?   558 .     1.6511    -2.6279    15.8698  0.0  0.0  ?  ?  ?  ?  ?  .    558  HOH B    O     1
+ATOM   1735 H   H1   . HOH  B ?   558 .     2.3025    -3.2993    15.6669  0.0  0.0  ?  ?  ?  ?  ?  .    558  HOH B   H1     1
+ATOM   1736 H   H2   . HOH  B ?   558 .     1.5786    -2.1132    15.0661  0.0  0.0  ?  ?  ?  ?  ?  .    558  HOH B   H2     1
+ATOM   1737 O   O    . HOH  B ?   559 .     3.3792     0.6529    14.4795  0.0  0.0  ?  ?  ?  ?  ?  .    559  HOH B    O     1
+ATOM   1738 H   H1   . HOH  B ?   559 .     4.2220     0.4885    14.9023  0.0  0.0  ?  ?  ?  ?  ?  .    559  HOH B   H1     1
+ATOM   1739 H   H2   . HOH  B ?   559 .     3.5427     1.3964    13.8993  0.0  0.0  ?  ?  ?  ?  ?  .    559  HOH B   H2     1
+ATOM   1740 O   O    . HOH  B ?   560 .    -0.6094    15.6665    23.2339  0.0  0.0  ?  ?  ?  ?  ?  .    560  HOH B    O     1
+ATOM   1741 H   H1   . HOH  B ?   560 .    -0.9239    16.5175    23.5391  0.0  0.0  ?  ?  ?  ?  ?  .    560  HOH B   H1     1
+ATOM   1742 H   H2   . HOH  B ?   560 .    -0.7679    15.0744    23.9691  0.0  0.0  ?  ?  ?  ?  ?  .    560  HOH B   H2     1
+ATOM   1743 O   O    . HOH  B ?   561 .     7.0373    -2.6203    17.5624  0.0  0.0  ?  ?  ?  ?  ?  .    561  HOH B    O     1
+ATOM   1744 H   H1   . HOH  B ?   561 .     6.6636    -1.8309    17.9542  0.0  0.0  ?  ?  ?  ?  ?  .    561  HOH B   H1     1
+ATOM   1745 H   H2   . HOH  B ?   561 .     6.8461    -2.5381    16.6281  0.0  0.0  ?  ?  ?  ?  ?  .    561  HOH B   H2     1
+ATOM   1746 O   O    . HOH  B ?   562 .     4.4079    -4.2616     7.6221  0.0  0.0  ?  ?  ?  ?  ?  .    562  HOH B    O     1
+ATOM   1747 H   H1   . HOH  B ?   562 .     4.9124    -4.4558     6.8321  0.0  0.0  ?  ?  ?  ?  ?  .    562  HOH B   H1     1
+ATOM   1748 H   H2   . HOH  B ?   562 .     5.0310    -4.3777     8.3394  0.0  0.0  ?  ?  ?  ?  ?  .    562  HOH B   H2     1
+ATOM   1749 O   O    . HOH  B ?   563 .     6.0032     6.9023    26.5083  0.0  0.0  ?  ?  ?  ?  ?  .    563  HOH B    O     1
+ATOM   1750 H   H1   . HOH  B ?   563 .     5.3392     7.4164    26.9677  0.0  0.0  ?  ?  ?  ?  ?  .    563  HOH B   H1     1
+ATOM   1751 H   H2   . HOH  B ?   563 .     6.7428     7.5015    26.4069  0.0  0.0  ?  ?  ?  ?  ?  .    563  HOH B   H2     1
+ATOM   1752 O   O    . HOH  B ?   564 .     1.4994    -5.4780    13.5470  0.0  0.0  ?  ?  ?  ?  ?  .    564  HOH B    O     1
+ATOM   1753 H   H1   . HOH  B ?   564 .     1.2357    -6.2180    14.0939  0.0  0.0  ?  ?  ?  ?  ?  .    564  HOH B   H1     1
+ATOM   1754 H   H2   . HOH  B ?   564 .     2.2932    -5.7778    13.1041  0.0  0.0  ?  ?  ?  ?  ?  .    564  HOH B   H2     1
+ATOM   1755 O   O    . HOH  B ?   565 .   -16.1561     5.8887    28.6933  0.0  0.0  ?  ?  ?  ?  ?  .    565  HOH B    O     1
+ATOM   1756 H   H1   . HOH  B ?   565 .   -16.9904     6.1990    28.3414  0.0  0.0  ?  ?  ?  ?  ?  .    565  HOH B   H1     1
+ATOM   1757 H   H2   . HOH  B ?   565 .   -15.5740     6.6463    28.6341  0.0  0.0  ?  ?  ?  ?  ?  .    565  HOH B   H2     1
+ATOM   1758 O   O    . HOH  B ?   566 .     2.5399    13.8301    14.6539  0.0  0.0  ?  ?  ?  ?  ?  .    566  HOH B    O     1
+ATOM   1759 H   H1   . HOH  B ?   566 .     1.9419    14.5516    14.4584  0.0  0.0  ?  ?  ?  ?  ?  .    566  HOH B   H1     1
+ATOM   1760 H   H2   . HOH  B ?   566 .     2.5327    13.2914    13.8627  0.0  0.0  ?  ?  ?  ?  ?  .    566  HOH B   H2     1
+ATOM   1761 O   O    . HOH  B ?   567 .    -5.9094    -7.8498    18.4832  0.0  0.0  ?  ?  ?  ?  ?  .    567  HOH B    O     1
+ATOM   1762 H   H1   . HOH  B ?   567 .    -5.0673    -8.2183    18.2161  0.0  0.0  ?  ?  ?  ?  ?  .    567  HOH B   H1     1
+ATOM   1763 H   H2   . HOH  B ?   567 .    -6.5400    -8.5519    18.3235  0.0  0.0  ?  ?  ?  ?  ?  .    567  HOH B   H2     1
+ATOM   1764 O   O    . HOH  B ?   568 .   -17.7929    -4.4895    21.2501  0.0  0.0  ?  ?  ?  ?  ?  .    568  HOH B    O     1
+ATOM   1765 H   H1   . HOH  B ?   568 .   -18.6667    -4.4068    21.6320  0.0  0.0  ?  ?  ?  ?  ?  .    568  HOH B   H1     1
+ATOM   1766 H   H2   . HOH  B ?   568 .   -17.6433    -3.6528    20.8099  0.0  0.0  ?  ?  ?  ?  ?  .    568  HOH B   H2     1
+ATOM   1767 O   O    . HOH  B ?   569 .   -19.3461     8.0931    14.7057  0.0  0.0  ?  ?  ?  ?  ?  .    569  HOH B    O     1
+ATOM   1768 H   H1   . HOH  B ?   569 .   -19.4773     9.0411    14.6874  0.0  0.0  ?  ?  ?  ?  ?  .    569  HOH B   H1     1
+ATOM   1769 H   H2   . HOH  B ?   569 .   -18.9135     7.9269    15.5432  0.0  0.0  ?  ?  ?  ?  ?  .    569  HOH B   H2     1
+ATOM   1770 O   O    . HOH  B ?   570 .    -9.9206     6.7053    27.4367  0.0  0.0  ?  ?  ?  ?  ?  .    570  HOH B    O     1
+ATOM   1771 H   H1   . HOH  B ?   570 .   -10.5048     6.7212    26.6787  0.0  0.0  ?  ?  ?  ?  ?  .    570  HOH B   H1     1
+ATOM   1772 H   H2   . HOH  B ?   570 .    -9.9844     5.8103    27.7701  0.0  0.0  ?  ?  ?  ?  ?  .    570  HOH B   H2     1
+ATOM   1773 O   O    . HOH  B ?   571 .     4.9494     2.7237    17.6561  0.0  0.0  ?  ?  ?  ?  ?  .    571  HOH B    O     1
+ATOM   1774 H   H1   . HOH  B ?   571 .     4.3373     2.9249    18.3640  0.0  0.0  ?  ?  ?  ?  ?  .    571  HOH B   H1     1
+ATOM   1775 H   H2   . HOH  B ?   571 .     5.7728     2.5226    18.1007  0.0  0.0  ?  ?  ?  ?  ?  .    571  HOH B   H2     1
+ATOM   1776 O   O    . HOH  B ?   572 .     7.1837    16.6462    21.0252  0.0  0.0  ?  ?  ?  ?  ?  .    572  HOH B    O     1
+ATOM   1777 H   H1   . HOH  B ?   572 .     6.4276    16.3304    21.5200  0.0  0.0  ?  ?  ?  ?  ?  .    572  HOH B   H1     1
+ATOM   1778 H   H2   . HOH  B ?   572 .     7.9288    16.5044    21.6090  0.0  0.0  ?  ?  ?  ?  ?  .    572  HOH B   H2     1
+ATOM   1779 O   O    . HOH  B ?   573 .     4.5662    -8.9213    13.3247  0.0  0.0  ?  ?  ?  ?  ?  .    573  HOH B    O     1
+ATOM   1780 H   H1   . HOH  B ?   573 .     4.1341    -9.6183    12.8311  0.0  0.0  ?  ?  ?  ?  ?  .    573  HOH B   H1     1
+ATOM   1781 H   H2   . HOH  B ?   573 .     5.4836    -9.1911    13.3679  0.0  0.0  ?  ?  ?  ?  ?  .    573  HOH B   H2     1
+ATOM   1782 O   O    . HOH  B ?   574 .     7.6756     2.0077    10.3930  0.0  0.0  ?  ?  ?  ?  ?  .    574  HOH B    O     1
+ATOM   1783 H   H1   . HOH  B ?   574 .     7.4133     1.9628    11.3125  0.0  0.0  ?  ?  ?  ?  ?  .    574  HOH B   H1     1
+ATOM   1784 H   H2   . HOH  B ?   574 .     8.0337     2.8892    10.2883  0.0  0.0  ?  ?  ?  ?  ?  .    574  HOH B   H2     1
+ATOM   1785 O   O    . HOH  B ?   575 .   -14.9415     2.7650    23.8502  0.0  0.0  ?  ?  ?  ?  ?  .    575  HOH B    O     1
+ATOM   1786 H   H1   . HOH  B ?   575 .   -14.0911     3.1158    24.1149  0.0  0.0  ?  ?  ?  ?  ?  .    575  HOH B   H1     1
+ATOM   1787 H   H2   . HOH  B ?   575 .   -15.5678     3.4485    24.0888  0.0  0.0  ?  ?  ?  ?  ?  .    575  HOH B   H2     1
+ATOM   1788 O   O    . HOH  B ?   576 .     1.7423     3.8631    37.3312  0.0  0.0  ?  ?  ?  ?  ?  .    576  HOH B    O     1
+ATOM   1789 H   H1   . HOH  B ?   576 .     2.3839     4.4867    36.9911  0.0  0.0  ?  ?  ?  ?  ?  .    576  HOH B   H1     1
+ATOM   1790 H   H2   . HOH  B ?   576 .     1.0143     4.4075    37.6311  0.0  0.0  ?  ?  ?  ?  ?  .    576  HOH B   H2     1
+ATOM   1791 O   O    . HOH  B ?   577 .     4.3785    -6.8659    15.3183  0.0  0.0  ?  ?  ?  ?  ?  .    577  HOH B    O     1
+ATOM   1792 H   H1   . HOH  B ?   577 .     4.2937    -7.6488    14.7742  0.0  0.0  ?  ?  ?  ?  ?  .    577  HOH B   H1     1
+ATOM   1793 H   H2   . HOH  B ?   577 .     5.3227    -6.7350    15.4050  0.0  0.0  ?  ?  ?  ?  ?  .    577  HOH B   H2     1
+ATOM   1794 O   O    . HOH  B ?   578 .     6.2125     5.0704     7.2118  0.0  0.0  ?  ?  ?  ?  ?  .    578  HOH B    O     1
+ATOM   1795 H   H1   . HOH  B ?   578 .     5.9984     4.2591     7.6724  0.0  0.0  ?  ?  ?  ?  ?  .    578  HOH B   H1     1
+ATOM   1796 H   H2   . HOH  B ?   578 .     5.5846     5.1098     6.4904  0.0  0.0  ?  ?  ?  ?  ?  .    578  HOH B   H2     1
+ATOM   1797 O   O    . HOH  B ?   579 .     1.1061    -5.5028    20.2985  0.0  0.0  ?  ?  ?  ?  ?  .    579  HOH B    O     1
+ATOM   1798 H   H1   . HOH  B ?   579 .     0.4361    -4.9086    19.9604  0.0  0.0  ?  ?  ?  ?  ?  .    579  HOH B   H1     1
+ATOM   1799 H   H2   . HOH  B ?   579 .     1.7690    -5.5343    19.6088  0.0  0.0  ?  ?  ?  ?  ?  .    579  HOH B   H2     1
+ATOM   1800 O   O    . HOH  B ?   580 .   -13.9782    -1.7155     7.9235  0.0  0.0  ?  ?  ?  ?  ?  .    580  HOH B    O     1
+ATOM   1801 H   H1   . HOH  B ?   580 .   -14.4355    -0.9505     8.2726  0.0  0.0  ?  ?  ?  ?  ?  .    580  HOH B   H1     1
+ATOM   1802 H   H2   . HOH  B ?   580 .   -13.1859    -1.7853     8.4560  0.0  0.0  ?  ?  ?  ?  ?  .    580  HOH B   H2     1
+ATOM   1803 O   O    . HOH  B ?   581 .     5.9088     1.1064    15.5709  0.0  0.0  ?  ?  ?  ?  ?  .    581  HOH B    O     1
+ATOM   1804 H   H1   . HOH  B ?   581 .     5.5340     1.5734    16.3177  0.0  0.0  ?  ?  ?  ?  ?  .    581  HOH B   H1     1
+ATOM   1805 H   H2   . HOH  B ?   581 .     6.8350     1.0063    15.7908  0.0  0.0  ?  ?  ?  ?  ?  .    581  HOH B   H2     1
+ATOM   1806 O   O    . HOH  B ?   582 .     6.9725    -5.8988    15.4410  0.0  0.0  ?  ?  ?  ?  ?  .    582  HOH B    O     1
+ATOM   1807 H   H1   . HOH  B ?   582 .     6.8388    -4.9576    15.3287  0.0  0.0  ?  ?  ?  ?  ?  .    582  HOH B   H1     1
+ATOM   1808 H   H2   . HOH  B ?   582 .     7.3531    -6.1878    14.6116  0.0  0.0  ?  ?  ?  ?  ?  .    582  HOH B   H2     1
+ATOM   1809 O   O    . HOH  B ?   583 .     3.2657    -1.6905    31.3758  0.0  0.0  ?  ?  ?  ?  ?  .    583  HOH B    O     1
+ATOM   1810 H   H1   . HOH  B ?   583 .     2.6665    -2.4030    31.1531  0.0  0.0  ?  ?  ?  ?  ?  .    583  HOH B   H1     1
+ATOM   1811 H   H2   . HOH  B ?   583 .     4.0473    -2.1301    31.7106  0.0  0.0  ?  ?  ?  ?  ?  .    583  HOH B   H2     1
+ATOM   1812 O   O    . HOH  B ?   584 .    -4.0138     6.3687     8.9234  0.0  0.0  ?  ?  ?  ?  ?  .    584  HOH B    O     1
+ATOM   1813 H   H1   . HOH  B ?   584 .    -4.2558     5.8589     8.1502  0.0  0.0  ?  ?  ?  ?  ?  .    584  HOH B   H1     1
+ATOM   1814 H   H2   . HOH  B ?   584 .    -3.7417     7.2179     8.5754  0.0  0.0  ?  ?  ?  ?  ?  .    584  HOH B   H2     1
+ATOM   1815 O   O    . HOH  B ?   585 .     2.6049   -11.3581    20.2890  0.0  0.0  ?  ?  ?  ?  ?  .    585  HOH B    O     1
+ATOM   1816 H   H1   . HOH  B ?   585 .     3.0782   -12.1014    19.9152  0.0  0.0  ?  ?  ?  ?  ?  .    585  HOH B   H1     1
+ATOM   1817 H   H2   . HOH  B ?   585 .     3.2864   -10.7177    20.4931  0.0  0.0  ?  ?  ?  ?  ?  .    585  HOH B   H2     1
+ATOM   1818 O   O    . HOH  B ?   586 .   -11.4393     7.9298    12.4257  0.0  0.0  ?  ?  ?  ?  ?  .    586  HOH B    O     1
+ATOM   1819 H   H1   . HOH  B ?   586 .   -11.8533     7.1638    12.8233  0.0  0.0  ?  ?  ?  ?  ?  .    586  HOH B   H1     1
+ATOM   1820 H   H2   . HOH  B ?   586 .   -12.0038     8.1502    11.6848  0.0  0.0  ?  ?  ?  ?  ?  .    586  HOH B   H2     1
+ATOM   1821 O   O    . HOH  B ?   587 .   -19.7971     0.9951    11.0075  0.0  0.0  ?  ?  ?  ?  ?  .    587  HOH B    O     1
+ATOM   1822 H   H1   . HOH  B ?   587 .   -19.2209     1.6824    10.6730  0.0  0.0  ?  ?  ?  ?  ?  .    587  HOH B   H1     1
+ATOM   1823 H   H2   . HOH  B ?   587 .   -20.6131     1.1077    10.5199  0.0  0.0  ?  ?  ?  ?  ?  .    587  HOH B   H2     1
+ATOM   1824 O   O    . HOH  B ?   588 .    -4.3771    -5.6638    18.9232  0.0  0.0  ?  ?  ?  ?  ?  .    588  HOH B    O     1
+ATOM   1825 H   H1   . HOH  B ?   588 .    -3.5063    -6.0341    19.0675  0.0  0.0  ?  ?  ?  ?  ?  .    588  HOH B   H1     1
+ATOM   1826 H   H2   . HOH  B ?   588 .    -4.9571    -6.4240    18.8802  0.0  0.0  ?  ?  ?  ?  ?  .    588  HOH B   H2     1
+ATOM   1827 O   O    . HOH  B ?   589 .     4.8044    -9.7453    20.6813  0.0  0.0  ?  ?  ?  ?  ?  .    589  HOH B    O     1
+ATOM   1828 H   H1   . HOH  B ?   589 .     5.5277   -10.2736    20.3438  0.0  0.0  ?  ?  ?  ?  ?  .    589  HOH B   H1     1
+ATOM   1829 H   H2   . HOH  B ?   589 .     4.8392    -8.9365    20.1705  0.0  0.0  ?  ?  ?  ?  ?  .    589  HOH B   H2     1
+ATOM   1830 O   O    . HOH  B ?   590 .     5.7674    -0.5441    18.8868  0.0  0.0  ?  ?  ?  ?  ?  .    590  HOH B    O     1
+ATOM   1831 H   H1   . HOH  B ?   590 .     5.6524    -0.6063    19.8351  0.0  0.0  ?  ?  ?  ?  ?  .    590  HOH B   H1     1
+ATOM   1832 H   H2   . HOH  B ?   590 .     4.9660    -0.9202    18.5227  0.0  0.0  ?  ?  ?  ?  ?  .    590  HOH B   H2     1
+ATOM   1833 O   O    . HOH  B ?   591 .     2.0141    -3.0960    10.3208  0.0  0.0  ?  ?  ?  ?  ?  .    591  HOH B    O     1
+ATOM   1834 H   H1   . HOH  B ?   591 .     2.5159    -2.3415    10.0124  0.0  0.0  ?  ?  ?  ?  ?  .    591  HOH B   H1     1
+ATOM   1835 H   H2   . HOH  B ?   591 .     2.0157    -3.0119    11.2743  0.0  0.0  ?  ?  ?  ?  ?  .    591  HOH B   H2     1
+ATOM   1836 O   O    . HOH  B ?   592 .    -2.0321    -9.1521    11.9559  0.0  0.0  ?  ?  ?  ?  ?  .    592  HOH B    O     1
+ATOM   1837 H   H1   . HOH  B ?   592 .    -2.4403    -9.8664    11.4667  0.0  0.0  ?  ?  ?  ?  ?  .    592  HOH B   H1     1
+ATOM   1838 H   H2   . HOH  B ?   592 .    -1.1111    -9.4038    12.0244  0.0  0.0  ?  ?  ?  ?  ?  .    592  HOH B   H2     1
+ATOM   1839 O   O    . HOH  B ?   593 .     8.2378    -1.8481    32.4490  0.0  0.0  ?  ?  ?  ?  ?  .    593  HOH B    O     1
+ATOM   1840 H   H1   . HOH  B ?   593 .     8.8385    -2.2848    33.0529  0.0  0.0  ?  ?  ?  ?  ?  .    593  HOH B   H1     1
+ATOM   1841 H   H2   . HOH  B ?   593 .     8.3370    -0.9162    32.6438  0.0  0.0  ?  ?  ?  ?  ?  .    593  HOH B   H2     1
+ATOM   1842 O   O    . HOH  B ?   594 .     9.5560     9.8541    18.4398  0.0  0.0  ?  ?  ?  ?  ?  .    594  HOH B    O     1
+ATOM   1843 H   H1   . HOH  B ?   594 .     8.6441     9.6053    18.5908  0.0  0.0  ?  ?  ?  ?  ?  .    594  HOH B   H1     1
+ATOM   1844 H   H2   . HOH  B ?   594 .     9.6385     9.8968    17.4871  0.0  0.0  ?  ?  ?  ?  ?  .    594  HOH B   H2     1
+ATOM   1845 O   O    . HOH  B ?   595 .    -0.8069    -2.5816    16.9538  0.0  0.0  ?  ?  ?  ?  ?  .    595  HOH B    O     1
+ATOM   1846 H   H1   . HOH  B ?   595 .    -1.0415    -1.6605    16.8408  0.0  0.0  ?  ?  ?  ?  ?  .    595  HOH B   H1     1
+ATOM   1847 H   H2   . HOH  B ?   595 .     0.0793    -2.6488    16.5985  0.0  0.0  ?  ?  ?  ?  ?  .    595  HOH B   H2     1
+ATOM   1848 O   O    . HOH  B ?   596 .     2.6831     0.8104    32.6962  0.0  0.0  ?  ?  ?  ?  ?  .    596  HOH B    O     1
+ATOM   1849 H   H1   . HOH  B ?   596 .     2.8208    -0.0093    32.2214  0.0  0.0  ?  ?  ?  ?  ?  .    596  HOH B   H1     1
+ATOM   1850 H   H2   . HOH  B ?   596 .     3.4940     0.9421    33.1876  0.0  0.0  ?  ?  ?  ?  ?  .    596  HOH B   H2     1
+ATOM   1851 O   O    . HOH  B ?   597 .    -1.3539     7.6027    31.5443  0.0  0.0  ?  ?  ?  ?  ?  .    597  HOH B    O     1
+ATOM   1852 H   H1   . HOH  B ?   597 .    -0.9738     6.8186    31.9406  0.0  0.0  ?  ?  ?  ?  ?  .    597  HOH B   H1     1
+ATOM   1853 H   H2   . HOH  B ?   597 .    -0.6289     8.2263    31.5032  0.0  0.0  ?  ?  ?  ?  ?  .    597  HOH B   H2     1
+ATOM   1854 O   O    . HOH  B ?   598 .   -19.5770     1.2709    13.7042  0.0  0.0  ?  ?  ?  ?  ?  .    598  HOH B    O     1
+ATOM   1855 H   H1   . HOH  B ?   598 .   -19.6808     1.1145    12.7656  0.0  0.0  ?  ?  ?  ?  ?  .    598  HOH B   H1     1
+ATOM   1856 H   H2   . HOH  B ?   598 .   -20.2165     0.6902    14.1165  0.0  0.0  ?  ?  ?  ?  ?  .    598  HOH B   H2     1
+ATOM   1857 O   O    . HOH  B ?   599 .    -2.1361    -4.7176    15.7637  0.0  0.0  ?  ?  ?  ?  ?  .    599  HOH B    O     1
+ATOM   1858 H   H1   . HOH  B ?   599 .    -1.7931    -4.7650    14.8714  0.0  0.0  ?  ?  ?  ?  ?  .    599  HOH B   H1     1
+ATOM   1859 H   H2   . HOH  B ?   599 .    -1.6911    -3.9644    16.1522  0.0  0.0  ?  ?  ?  ?  ?  .    599  HOH B   H2     1
+ATOM   1860 O   O    . HOH  B ?   600 .    -3.2511    -8.5728    18.0969  0.0  0.0  ?  ?  ?  ?  ?  .    600  HOH B    O     1
+ATOM   1861 H   H1   . HOH  B ?   600 .    -2.6528    -8.0517    18.6325  0.0  0.0  ?  ?  ?  ?  ?  .    600  HOH B   H1     1
+ATOM   1862 H   H2   . HOH  B ?   600 .    -3.2477    -9.4381    18.5062  0.0  0.0  ?  ?  ?  ?  ?  .    600  HOH B   H2     1
+ATOM   1863 O   O    . HOH  B ?   601 .     2.5336    -5.6018     9.2183  0.0  0.0  ?  ?  ?  ?  ?  .    601  HOH B    O     1
+ATOM   1864 H   H1   . HOH  B ?   601 .     2.3042    -4.8219     9.7236  0.0  0.0  ?  ?  ?  ?  ?  .    601  HOH B   H1     1
+ATOM   1865 H   H2   . HOH  B ?   601 .     3.1339    -5.2831     8.5443  0.0  0.0  ?  ?  ?  ?  ?  .    601  HOH B   H2     1
+ATOM   1866 O   O    . HOH  B ?   602 .    -0.0682    18.0057     8.9655  0.0  0.0  ?  ?  ?  ?  ?  .    602  HOH B    O     1
+ATOM   1867 H   H1   . HOH  B ?   602 .     0.7175    17.4622     9.0251  0.0  0.0  ?  ?  ?  ?  ?  .    602  HOH B   H1     1
+ATOM   1868 H   H2   . HOH  B ?   602 .    -0.7729    17.4451     9.2901  0.0  0.0  ?  ?  ?  ?  ?  .    602  HOH B   H2     1
+ATOM   1869 O   O    . HOH  B ?   603 .     2.4558    -6.6820    33.3938  0.0  0.0  ?  ?  ?  ?  ?  .    603  HOH B    O     1
+ATOM   1870 H   H1   . HOH  B ?   603 .     3.1652    -7.1154    32.9192  0.0  0.0  ?  ?  ?  ?  ?  .    603  HOH B   H1     1
+ATOM   1871 H   H2   . HOH  B ?   603 .     1.9233    -6.2752    32.7104  0.0  0.0  ?  ?  ?  ?  ?  .    603  HOH B   H2     1
+ATOM   1872 O   O    . HOH  B ?   604 .     9.0610     9.4094    22.8099  0.0  0.0  ?  ?  ?  ?  ?  .    604  HOH B    O     1
+ATOM   1873 H   H1   . HOH  B ?   604 .     8.7306    10.1404    22.2877  0.0  0.0  ?  ?  ?  ?  ?  .    604  HOH B   H1     1
+ATOM   1874 H   H2   . HOH  B ?   604 .     9.8632     9.7441    23.2107  0.0  0.0  ?  ?  ?  ?  ?  .    604  HOH B   H2     1
+ATOM   1875 O   O    . HOH  B ?   605 .    10.3162    -7.5296    14.5476  0.0  0.0  ?  ?  ?  ?  ?  .    605  HOH B    O     1
+ATOM   1876 H   H1   . HOH  B ?   605 .     9.4751    -7.8440    14.8793  0.0  0.0  ?  ?  ?  ?  ?  .    605  HOH B   H1     1
+ATOM   1877 H   H2   . HOH  B ?   605 .    10.2109    -6.5801    14.4879  0.0  0.0  ?  ?  ?  ?  ?  .    605  HOH B   H2     1
+ATOM   1878 O   O    . HOH  B ?   606 .   -12.1448    -9.4566    13.3289  0.0  0.0  ?  ?  ?  ?  ?  .    606  HOH B    O     1
+ATOM   1879 H   H1   . HOH  B ?   606 .   -11.4170    -9.3139    12.7237  0.0  0.0  ?  ?  ?  ?  ?  .    606  HOH B   H1     1
+ATOM   1880 H   H2   . HOH  B ?   606 .   -12.6453    -8.6412    13.2988  0.0  0.0  ?  ?  ?  ?  ?  .    606  HOH B   H2     1
+ATOM   1881 O   O    . HOH  B ?   607 .     6.3471    -5.1253     9.3669  0.0  0.0  ?  ?  ?  ?  ?  .    607  HOH B    O     1
+ATOM   1882 H   H1   . HOH  B ?   607 .     7.0709    -4.7319     8.8794  0.0  0.0  ?  ?  ?  ?  ?  .    607  HOH B   H1     1
+ATOM   1883 H   H2   . HOH  B ?   607 .     6.3641    -6.0494     9.1177  0.0  0.0  ?  ?  ?  ?  ?  .    607  HOH B   H2     1
+ATOM   1884 O   O    . HOH  B ?   608 .     5.0221     8.7070     8.0239  0.0  0.0  ?  ?  ?  ?  ?  .    608  HOH B    O     1
+ATOM   1885 H   H1   . HOH  B ?   608 .     4.8299     9.3186     7.3132  0.0  0.0  ?  ?  ?  ?  ?  .    608  HOH B   H1     1
+ATOM   1886 H   H2   . HOH  B ?   608 .     5.8851     8.3530     7.8091  0.0  0.0  ?  ?  ?  ?  ?  .    608  HOH B   H2     1
+ATOM   1887 O   O    . HOH  B ?   609 .     7.4881    -5.9698    25.2176  0.0  0.0  ?  ?  ?  ?  ?  .    609  HOH B    O     1
+ATOM   1888 H   H1   . HOH  B ?   609 .     8.2941    -5.6250    24.8332  0.0  0.0  ?  ?  ?  ?  ?  .    609  HOH B   H1     1
+ATOM   1889 H   H2   . HOH  B ?   609 .     7.1084    -6.5160    24.5293  0.0  0.0  ?  ?  ?  ?  ?  .    609  HOH B   H2     1
+ATOM   1890 O   O    . HOH  B ?   610 .    -5.9607   -10.3182    35.6416  0.0  0.0  ?  ?  ?  ?  ?  .    610  HOH B    O     1
+ATOM   1891 H   H1   . HOH  B ?   610 .    -6.7202   -10.3112    35.0591  0.0  0.0  ?  ?  ?  ?  ?  .    610  HOH B   H1     1
+ATOM   1892 H   H2   . HOH  B ?   610 .    -5.4367   -11.0618    35.3439  0.0  0.0  ?  ?  ?  ?  ?  .    610  HOH B   H2     1
+ATOM   1893 O   O    . HOH  B ?   611 .     0.5088    -7.5362    24.0356  0.0  0.0  ?  ?  ?  ?  ?  .    611  HOH B    O     1
+ATOM   1894 H   H1   . HOH  B ?   611 .     0.3424    -7.9953    23.2123  0.0  0.0  ?  ?  ?  ?  ?  .    611  HOH B   H1     1
+ATOM   1895 H   H2   . HOH  B ?   611 .     0.8722    -6.6914    23.7700  0.0  0.0  ?  ?  ?  ?  ?  .    611  HOH B   H2     1
+ATOM   1896 O   O    . HOH  B ?   612 .    -0.8299     2.4785    35.5424  0.0  0.0  ?  ?  ?  ?  ?  .    612  HOH B    O     1
+ATOM   1897 H   H1   . HOH  B ?   612 .    -0.6920     2.1823    36.4421  0.0  0.0  ?  ?  ?  ?  ?  .    612  HOH B   H1     1
+ATOM   1898 H   H2   . HOH  B ?   612 .    -0.3606     1.8403    35.0051  0.0  0.0  ?  ?  ?  ?  ?  .    612  HOH B   H2     1
+ATOM   1899 O   O    . HOH  B ?   613 .     8.0573    -1.6944     8.3832  0.0  0.0  ?  ?  ?  ?  ?  .    613  HOH B    O     1
+ATOM   1900 H   H1   . HOH  B ?   613 .     8.8322    -1.3566     7.9341  0.0  0.0  ?  ?  ?  ?  ?  .    613  HOH B   H1     1
+ATOM   1901 H   H2   . HOH  B ?   613 .     7.9796    -2.5990     8.0801  0.0  0.0  ?  ?  ?  ?  ?  .    613  HOH B   H2     1
+ATOM   1902 O   O    . HOH  B ?   614 .     3.9405     5.4376    36.5217  0.0  0.0  ?  ?  ?  ?  ?  .    614  HOH B    O     1
+ATOM   1903 H   H1   . HOH  B ?   614 .     3.6759     6.0713    37.1886  0.0  0.0  ?  ?  ?  ?  ?  .    614  HOH B   H1     1
+ATOM   1904 H   H2   . HOH  B ?   614 .     4.8471     5.6679    36.3183  0.0  0.0  ?  ?  ?  ?  ?  .    614  HOH B   H2     1
+ATOM   1905 O   O    . HOH  B ?   615 .   -17.7148     5.9572    35.1233  0.0  0.0  ?  ?  ?  ?  ?  .    615  HOH B    O     1
+ATOM   1906 H   H1   . HOH  B ?   615 .   -17.6728     6.2187    34.2035  0.0  0.0  ?  ?  ?  ?  ?  .    615  HOH B   H1     1
+ATOM   1907 H   H2   . HOH  B ?   615 .   -16.7996     5.8897    35.3956  0.0  0.0  ?  ?  ?  ?  ?  .    615  HOH B   H2     1
+ATOM   1908 O   O    . HOH  B ?   616 .     3.7170     4.9887    33.8011  0.0  0.0  ?  ?  ?  ?  ?  .    616  HOH B    O     1
+ATOM   1909 H   H1   . HOH  B ?   616 .     3.5882     5.8948    33.5209  0.0  0.0  ?  ?  ?  ?  ?  .    616  HOH B   H1     1
+ATOM   1910 H   H2   . HOH  B ?   616 .     3.7557     5.0361    34.7563  0.0  0.0  ?  ?  ?  ?  ?  .    616  HOH B   H2     1
+ATOM   1911 O   O    . HOH  B ?   617 .     8.0813    -1.5024    29.6314  0.0  0.0  ?  ?  ?  ?  ?  .    617  HOH B    O     1
+ATOM   1912 H   H1   . HOH  B ?   617 .     7.9238    -0.5660    29.5106  0.0  0.0  ?  ?  ?  ?  ?  .    617  HOH B   H1     1
+ATOM   1913 H   H2   . HOH  B ?   617 .     8.0925    -1.6233    30.5808  0.0  0.0  ?  ?  ?  ?  ?  .    617  HOH B   H2     1
+ATOM   1914 O   O    . HOH  B ?   618 .     7.4993     1.1088    26.3654  0.0  0.0  ?  ?  ?  ?  ?  .    618  HOH B    O     1
+ATOM   1915 H   H1   . HOH  B ?   618 .     7.5951     0.2298    25.9989  0.0  0.0  ?  ?  ?  ?  ?  .    618  HOH B   H1     1
+ATOM   1916 H   H2   . HOH  B ?   618 .     7.3355     0.9637    27.2973  0.0  0.0  ?  ?  ?  ?  ?  .    618  HOH B   H2     1
+ATOM   1917 O   O    . HOH  B ?   619 .     7.9190     2.4930    31.3830  0.0  0.0  ?  ?  ?  ?  ?  .    619  HOH B    O     1
+ATOM   1918 H   H1   . HOH  B ?   619 .     8.3005     1.8829    32.0142  0.0  0.0  ?  ?  ?  ?  ?  .    619  HOH B   H1     1
+ATOM   1919 H   H2   . HOH  B ?   619 .     7.1234     2.8124    31.8087  0.0  0.0  ?  ?  ?  ?  ?  .    619  HOH B   H2     1
+ATOM   1920 O   O    . HOH  B ?   620 .   -19.0920     2.2955    33.0126  0.0  0.0  ?  ?  ?  ?  ?  .    620  HOH B    O     1
+ATOM   1921 H   H1   . HOH  B ?   620 .   -19.2025     2.6708    33.8862  0.0  0.0  ?  ?  ?  ?  ?  .    620  HOH B   H1     1
+ATOM   1922 H   H2   . HOH  B ?   620 .   -18.2082     1.9279    33.0194  0.0  0.0  ?  ?  ?  ?  ?  .    620  HOH B   H2     1
+ATOM   1923 O   O    . HOH  B ?   621 .     4.0031    -9.4980    36.0387  0.0  0.0  ?  ?  ?  ?  ?  .    621  HOH B    O     1
+ATOM   1924 H   H1   . HOH  B ?   621 .     4.3558    -9.8122    35.2062  0.0  0.0  ?  ?  ?  ?  ?  .    621  HOH B   H1     1
+ATOM   1925 H   H2   . HOH  B ?   621 .     3.9762    -8.5459    35.9439  0.0  0.0  ?  ?  ?  ?  ?  .    621  HOH B   H2     1
+ATOM   1926 O   O    . HOH  B ?   622 .     1.5836     1.3546     9.1424  0.0  0.0  ?  ?  ?  ?  ?  .    622  HOH B    O     1
+ATOM   1927 H   H1   . HOH  B ?   622 .     1.8027     1.8943     8.3828  0.0  0.0  ?  ?  ?  ?  ?  .    622  HOH B   H1     1
+ATOM   1928 H   H2   . HOH  B ?   622 .     0.6748     1.0921     8.9962  0.0  0.0  ?  ?  ?  ?  ?  .    622  HOH B   H2     1
+ATOM   1929 O   O    . HOH  B ?   623 .   -18.6893    -6.7927    33.2373  0.0  0.0  ?  ?  ?  ?  ?  .    623  HOH B    O     1
+ATOM   1930 H   H1   . HOH  B ?   623 .   -18.9490    -7.4525    32.5943  0.0  0.0  ?  ?  ?  ?  ?  .    623  HOH B   H1     1
+ATOM   1931 H   H2   . HOH  B ?   623 .   -19.2135    -6.0229    33.0164  0.0  0.0  ?  ?  ?  ?  ?  .    623  HOH B   H2     1
+ATOM   1932 O   O    . HOH  B ?   624 .     7.7743    14.5851     7.4284  0.0  0.0  ?  ?  ?  ?  ?  .    624  HOH B    O     1
+ATOM   1933 H   H1   . HOH  B ?   624 .     7.0334    14.6470     6.8255  0.0  0.0  ?  ?  ?  ?  ?  .    624  HOH B   H1     1
+ATOM   1934 H   H2   . HOH  B ?   624 .     8.5463    14.6783     6.8704  0.0  0.0  ?  ?  ?  ?  ?  .    624  HOH B   H2     1
+ATOM   1935 O   O    . HOH  B ?   625 .   -16.3172    -0.8974    29.9437  0.0  0.0  ?  ?  ?  ?  ?  .    625  HOH B    O     1
+ATOM   1936 H   H1   . HOH  B ?   625 .   -16.7427    -0.5102    29.1787  0.0  0.0  ?  ?  ?  ?  ?  .    625  HOH B   H1     1
+ATOM   1937 H   H2   . HOH  B ?   625 .   -15.7147    -0.2203    30.2515  0.0  0.0  ?  ?  ?  ?  ?  .    625  HOH B   H2     1
+ATOM   1938 O   O    . HOH  B ?   626 .     0.8105    -6.0489    31.2698  0.0  0.0  ?  ?  ?  ?  ?  .    626  HOH B    O     1
+ATOM   1939 H   H1   . HOH  B ?   626 .    -0.0818    -5.9912    31.6115  0.0  0.0  ?  ?  ?  ?  ?  .    626  HOH B   H1     1
+ATOM   1940 H   H2   . HOH  B ?   626 .     0.8643    -6.9241    30.8858  0.0  0.0  ?  ?  ?  ?  ?  .    626  HOH B   H2     1
+ATOM   1941 O   O    . HOH  B ?   627 .     6.0800    -5.7546    32.0876  0.0  0.0  ?  ?  ?  ?  ?  .    627  HOH B    O     1
+ATOM   1942 H   H1   . HOH  B ?   627 .     5.4601    -6.4839    32.0785  0.0  0.0  ?  ?  ?  ?  ?  .    627  HOH B   H1     1
+ATOM   1943 H   H2   . HOH  B ?   627 .     6.6558    -5.9198    31.3410  0.0  0.0  ?  ?  ?  ?  ?  .    627  HOH B   H2     1
+ATOM   1944 O   O    . HOH  B ?   628 .     7.3360    16.7734     9.0507  0.0  0.0  ?  ?  ?  ?  ?  .    628  HOH B    O     1
+ATOM   1945 H   H1   . HOH  B ?   628 .     7.4855    15.9387     8.6067  0.0  0.0  ?  ?  ?  ?  ?  .    628  HOH B   H1     1
+ATOM   1946 H   H2   . HOH  B ?   628 .     8.1797    17.2234     9.0062  0.0  0.0  ?  ?  ?  ?  ?  .    628  HOH B   H2     1
+ATOM   1947 O   O    . HOH  B ?   629 .   -17.5181    -4.4363    31.1952  0.0  0.0  ?  ?  ?  ?  ?  .    629  HOH B    O     1
+ATOM   1948 H   H1   . HOH  B ?   629 .   -17.1488    -3.7915    30.5918  0.0  0.0  ?  ?  ?  ?  ?  .    629  HOH B   H1     1
+ATOM   1949 H   H2   . HOH  B ?   629 .   -17.5149    -5.2564    30.7014  0.0  0.0  ?  ?  ?  ?  ?  .    629  HOH B   H2     1
+ATOM   1950 O   O    . HOH  B ?   630 .     3.1399    12.5542     7.4093  0.0  0.0  ?  ?  ?  ?  ?  .    630  HOH B    O     1
+ATOM   1951 H   H1   . HOH  B ?   630 .     2.4409    12.2127     7.9671  0.0  0.0  ?  ?  ?  ?  ?  .    630  HOH B   H1     1
+ATOM   1952 H   H2   . HOH  B ?   630 .     3.5229    11.7773     7.0019  0.0  0.0  ?  ?  ?  ?  ?  .    630  HOH B   H2     1
+ATOM   1953 O   O    . HOH  B ?   631 .     6.5191    -2.4116    27.5426  0.0  0.0  ?  ?  ?  ?  ?  .    631  HOH B    O     1
+ATOM   1954 H   H1   . HOH  B ?   631 .     6.9353    -2.0349    28.3179  0.0  0.0  ?  ?  ?  ?  ?  .    631  HOH B   H1     1
+ATOM   1955 H   H2   . HOH  B ?   631 .     6.8072    -3.3244    27.5352  0.0  0.0  ?  ?  ?  ?  ?  .    631  HOH B   H2     1
+ATOM   1956 O   O    . HOH  B ?   632 .   -17.4996     6.3482    32.3885  0.0  0.0  ?  ?  ?  ?  ?  .    632  HOH B    O     1
+ATOM   1957 H   H1   . HOH  B ?   632 .   -18.0361     5.7281    31.8947  0.0  0.0  ?  ?  ?  ?  ?  .    632  HOH B   H1     1
+ATOM   1958 H   H2   . HOH  B ?   632 .   -16.6137     5.9883    32.3432  0.0  0.0  ?  ?  ?  ?  ?  .    632  HOH B   H2     1
+ATOM   1959 O   O    . HOH  B ?   633 .   -14.9781     5.4903    35.7057  0.0  0.0  ?  ?  ?  ?  ?  .    633  HOH B    O     1
+ATOM   1960 H   H1   . HOH  B ?   633 .   -14.9175     4.6037    35.3501  0.0  0.0  ?  ?  ?  ?  ?  .    633  HOH B   H1     1
+ATOM   1961 H   H2   . HOH  B ?   633 .   -14.3400     5.9952    35.2015  0.0  0.0  ?  ?  ?  ?  ?  .    633  HOH B   H2     1
+ATOM   1962 O   O    . HOH  B ?   634 .    -0.7783     6.9363    10.9363  0.0  0.0  ?  ?  ?  ?  ?  .    634  HOH B    O     1
+ATOM   1963 H   H1   . HOH  B ?   634 .    -0.1314     7.0889    10.2474  0.0  0.0  ?  ?  ?  ?  ?  .    634  HOH B   H1     1
+ATOM   1964 H   H2   . HOH  B ?   634 .    -1.3684     7.6880    10.8822  0.0  0.0  ?  ?  ?  ?  ?  .    634  HOH B   H2     1
+ATOM   1965 O   O    . HOH  B ?   635 .     7.6524    -1.1682    13.3469  0.0  0.0  ?  ?  ?  ?  ?  .    635  HOH B    O     1
+ATOM   1966 H   H1   . HOH  B ?   635 .     7.3991    -0.2452    13.3436  0.0  0.0  ?  ?  ?  ?  ?  .    635  HOH B   H1     1
+ATOM   1967 H   H2   . HOH  B ?   635 .     7.9971    -1.3256    12.4679  0.0  0.0  ?  ?  ?  ?  ?  .    635  HOH B   H2     1
+ATOM   1968 O   O    . HOH  B ?   636 .     1.7036    -3.6959    30.1388  0.0  0.0  ?  ?  ?  ?  ?  .    636  HOH B    O     1
+ATOM   1969 H   H1   . HOH  B ?   636 .     2.2357    -4.0444    29.4236  0.0  0.0  ?  ?  ?  ?  ?  .    636  HOH B   H1     1
+ATOM   1970 H   H2   . HOH  B ?   636 .     1.3823    -4.4714    30.5989  0.0  0.0  ?  ?  ?  ?  ?  .    636  HOH B   H2     1
+ATOM   1971 O   O    . HOH  B ?   637 .     2.1051    15.5388    22.7316  0.0  0.0  ?  ?  ?  ?  ?  .    637  HOH B    O     1
+ATOM   1972 H   H1   . HOH  B ?   637 .     1.1577    15.6195    22.8423  0.0  0.0  ?  ?  ?  ?  ?  .    637  HOH B   H1     1
+ATOM   1973 H   H2   . HOH  B ?   637 .     2.2334    14.6487    22.4036  0.0  0.0  ?  ?  ?  ?  ?  .    637  HOH B   H2     1
+ATOM   1974 O   O    . HOH  B ?   638 .     5.6736     4.2189    29.9063  0.0  0.0  ?  ?  ?  ?  ?  .    638  HOH B    O     1
+ATOM   1975 H   H1   . HOH  B ?   638 .     6.6213     4.3441    29.9560  0.0  0.0  ?  ?  ?  ?  ?  .    638  HOH B   H1     1
+ATOM   1976 H   H2   . HOH  B ?   638 .     5.4417     3.8084    30.7393  0.0  0.0  ?  ?  ?  ?  ?  .    638  HOH B   H2     1
+ATOM   1977 O   O    . HOH  B ?   639 .   -18.1907    -6.6845    11.5784  0.0  0.0  ?  ?  ?  ?  ?  .    639  HOH B    O     1
+ATOM   1978 H   H1   . HOH  B ?   639 .   -18.5325    -6.9312    10.7190  0.0  0.0  ?  ?  ?  ?  ?  .    639  HOH B   H1     1
+ATOM   1979 H   H2   . HOH  B ?   639 .   -18.6253    -7.2797    12.1893  0.0  0.0  ?  ?  ?  ?  ?  .    639  HOH B   H2     1
+ATOM   1980 O   O    . HOH  B ?   640 .     5.5709    18.2073     7.4868  0.0  0.0  ?  ?  ?  ?  ?  .    640  HOH B    O     1
+ATOM   1981 H   H1   . HOH  B ?   640 .     6.2460    17.6974     7.9345  0.0  0.0  ?  ?  ?  ?  ?  .    640  HOH B   H1     1
+ATOM   1982 H   H2   . HOH  B ?   640 .     4.9206    18.3918     8.1645  0.0  0.0  ?  ?  ?  ?  ?  .    640  HOH B   H2     1
+ATOM   1983 O   O    . HOH  B ?   641 .     3.6987    11.6712    23.9349  0.0  0.0  ?  ?  ?  ?  ?  .    641  HOH B    O     1
+ATOM   1984 H   H1   . HOH  B ?   641 .     3.6231    10.8670    24.4484  0.0  0.0  ?  ?  ?  ?  ?  .    641  HOH B   H1     1
+ATOM   1985 H   H2   . HOH  B ?   641 .     4.6323    11.7419    23.7356  0.0  0.0  ?  ?  ?  ?  ?  .    641  HOH B   H2     1
+ATOM   1986 O   O    . HOH  B ?   642 .     7.1060    16.5814    35.8626  0.0  0.0  ?  ?  ?  ?  ?  .    642  HOH B    O     1
+ATOM   1987 H   H1   . HOH  B ?   642 .     6.7684    16.9190    36.6923  0.0  0.0  ?  ?  ?  ?  ?  .    642  HOH B   H1     1
+ATOM   1988 H   H2   . HOH  B ?   642 .     7.4435    17.3537    35.4089  0.0  0.0  ?  ?  ?  ?  ?  .    642  HOH B   H2     1
+ATOM   1989 O   O    . HOH  B ?   643 .   -13.7312     9.9362    32.8546  0.0  0.0  ?  ?  ?  ?  ?  .    643  HOH B    O     1
+ATOM   1990 H   H1   . HOH  B ?   643 .   -13.3344    10.7470    32.5363  0.0  0.0  ?  ?  ?  ?  ?  .    643  HOH B   H1     1
+ATOM   1991 H   H2   . HOH  B ?   643 .   -13.1716     9.2422    32.5060  0.0  0.0  ?  ?  ?  ?  ?  .    643  HOH B   H2     1
+ATOM   1992 O   O    . HOH  B ?   644 .     3.4435     6.5004     8.5011  0.0  0.0  ?  ?  ?  ?  ?  .    644  HOH B    O     1
+ATOM   1993 H   H1   . HOH  B ?   644 .     4.0211     7.2418     8.3195  0.0  0.0  ?  ?  ?  ?  ?  .    644  HOH B   H1     1
+ATOM   1994 H   H2   . HOH  B ?   644 .     3.9686     5.9153     9.0472  0.0  0.0  ?  ?  ?  ?  ?  .    644  HOH B   H2     1
+ATOM   1995 O   O    . HOH  B ?   645 .     4.0552     4.6241    26.2314  0.0  0.0  ?  ?  ?  ?  ?  .    645  HOH B    O     1
+ATOM   1996 H   H1   . HOH  B ?   645 .     3.8054     4.9677    27.0892  0.0  0.0  ?  ?  ?  ?  ?  .    645  HOH B   H1     1
+ATOM   1997 H   H2   . HOH  B ?   645 .     4.6811     5.2629    25.8900  0.0  0.0  ?  ?  ?  ?  ?  .    645  HOH B   H2     1
+ATOM   1998 O   O    . HOH  B ?   646 .     6.5417    -7.7762     8.4579  0.0  0.0  ?  ?  ?  ?  ?  .    646  HOH B    O     1
+ATOM   1999 H   H1   . HOH  B ?   646 .     5.8524    -8.2442     8.9292  0.0  0.0  ?  ?  ?  ?  ?  .    646  HOH B   H1     1
+ATOM   2000 H   H2   . HOH  B ?   646 .     6.5175    -8.1409     7.5732  0.0  0.0  ?  ?  ?  ?  ?  .    646  HOH B   H2     1
+ATOM   2001 O   O    . HOH  B ?   647 .    -1.9451    -5.8314    29.3143  0.0  0.0  ?  ?  ?  ?  ?  .    647  HOH B    O     1
+ATOM   2002 H   H1   . HOH  B ?   647 .    -2.1288    -6.6675    28.8860  0.0  0.0  ?  ?  ?  ?  ?  .    647  HOH B   H1     1
+ATOM   2003 H   H2   . HOH  B ?   647 .    -1.0448    -5.6255    29.0627  0.0  0.0  ?  ?  ?  ?  ?  .    647  HOH B   H2     1
+ATOM   2004 O   O    . HOH  B ?   648 .    -2.2157    -7.8556    34.2379  0.0  0.0  ?  ?  ?  ?  ?  .    648  HOH B    O     1
+ATOM   2005 H   H1   . HOH  B ?   648 .    -1.2875    -8.0245    34.3998  0.0  0.0  ?  ?  ?  ?  ?  .    648  HOH B   H1     1
+ATOM   2006 H   H2   . HOH  B ?   648 .    -2.5207    -7.4128    35.0297  0.0  0.0  ?  ?  ?  ?  ?  .    648  HOH B   H2     1
+ATOM   2007 O   O    . HOH  B ?   649 .     8.8914     0.7285    33.2653  0.0  0.0  ?  ?  ?  ?  ?  .    649  HOH B    O     1
+ATOM   2008 H   H1   . HOH  B ?   649 .     8.7596     1.0032    34.1727  0.0  0.0  ?  ?  ?  ?  ?  .    649  HOH B   H1     1
+ATOM   2009 H   H2   . HOH  B ?   649 .     9.8259     0.8623    33.1074  0.0  0.0  ?  ?  ?  ?  ?  .    649  HOH B   H2     1
+ATOM   2010 O   O    . HOH  B ?   650 .     0.5185    -5.7461    27.8696  0.0  0.0  ?  ?  ?  ?  ?  .    650  HOH B    O     1
+ATOM   2011 H   H1   . HOH  B ?   650 .     0.7334    -6.6210    27.5461  0.0  0.0  ?  ?  ?  ?  ?  .    650  HOH B   H1     1
+ATOM   2012 H   H2   . HOH  B ?   650 .     1.3611    -5.2945    27.9180  0.0  0.0  ?  ?  ?  ?  ?  .    650  HOH B   H2     1
+ATOM   2013 O   O    . HOH  B ?   651 .     8.5639    -8.8542    22.9144  0.0  0.0  ?  ?  ?  ?  ?  .    651  HOH B    O     1
+ATOM   2014 H   H1   . HOH  B ?   651 .     8.4400    -9.5390    23.5717  0.0  0.0  ?  ?  ?  ?  ?  .    651  HOH B   H1     1
+ATOM   2015 H   H2   . HOH  B ?   651 .     7.7858    -8.3023    22.9933  0.0  0.0  ?  ?  ?  ?  ?  .    651  HOH B   H2     1
+ATOM   2016 O   O    . HOH  B ?   652 .     4.8582     1.2529    34.4185  0.0  0.0  ?  ?  ?  ?  ?  .    652  HOH B    O     1
+ATOM   2017 H   H1   . HOH  B ?   652 .     4.2007     1.4400    35.0885  0.0  0.0  ?  ?  ?  ?  ?  .    652  HOH B   H1     1
+ATOM   2018 H   H2   . HOH  B ?   652 .     5.5257     0.7399    34.8740  0.0  0.0  ?  ?  ?  ?  ?  .    652  HOH B   H2     1
+ATOM   2019 O   O    . HOH  B ?   653 .    -2.9238    -3.4279    30.3350  0.0  0.0  ?  ?  ?  ?  ?  .    653  HOH B    O     1
+ATOM   2020 H   H1   . HOH  B ?   653 .    -2.6127    -4.3148    30.1538  0.0  0.0  ?  ?  ?  ?  ?  .    653  HOH B   H1     1
+ATOM   2021 H   H2   . HOH  B ?   653 .    -3.5966    -3.5420    31.0063  0.0  0.0  ?  ?  ?  ?  ?  .    653  HOH B   H2     1
+ATOM   2022 O   O    . HOH  B ?   654 .     1.7116     3.6374    32.4869  0.0  0.0  ?  ?  ?  ?  ?  .    654  HOH B    O     1
+ATOM   2023 H   H1   . HOH  B ?   654 .     2.4338     3.9807    33.0130  0.0  0.0  ?  ?  ?  ?  ?  .    654  HOH B   H1     1
+ATOM   2024 H   H2   . HOH  B ?   654 .     1.9033     2.7040    32.3962  0.0  0.0  ?  ?  ?  ?  ?  .    654  HOH B   H2     1
+ATOM   2025 O   O    . HOH  B ?   655 .     8.5089    -8.6385    35.7189  0.0  0.0  ?  ?  ?  ?  ?  .    655  HOH B    O     1
+ATOM   2026 H   H1   . HOH  B ?   655 .     8.1968    -8.4061    36.5934  0.0  0.0  ?  ?  ?  ?  ?  .    655  HOH B   H1     1
+ATOM   2027 H   H2   . HOH  B ?   655 .     8.2652    -7.8923    35.1710  0.0  0.0  ?  ?  ?  ?  ?  .    655  HOH B   H2     1
+ATOM   2028 O   O    . HOH  B ?   656 .     3.5804    -6.6524    12.1627  0.0  0.0  ?  ?  ?  ?  ?  .    656  HOH B    O     1
+ATOM   2029 H   H1   . HOH  B ?   656 .     3.0800    -7.0311    11.4398  0.0  0.0  ?  ?  ?  ?  ?  .    656  HOH B   H1     1
+ATOM   2030 H   H2   . HOH  B ?   656 .     3.9666    -7.4064    12.6081  0.0  0.0  ?  ?  ?  ?  ?  .    656  HOH B   H2     1
+ATOM   2031 O   O    . HOH  B ?   657 .     8.0753    -6.1779    30.1330  0.0  0.0  ?  ?  ?  ?  ?  .    657  HOH B    O     1
+ATOM   2032 H   H1   . HOH  B ?   657 .     8.5134    -5.3676    30.3932  0.0  0.0  ?  ?  ?  ?  ?  .    657  HOH B   H1     1
+ATOM   2033 H   H2   . HOH  B ?   657 .     8.7458    -6.8544    30.2278  0.0  0.0  ?  ?  ?  ?  ?  .    657  HOH B   H2     1
+ATOM   2034 O   O    . HOH  B ?   658 .   -18.1867    -6.5415    35.9063  0.0  0.0  ?  ?  ?  ?  ?  .    658  HOH B    O     1
+ATOM   2035 H   H1   . HOH  B ?   658 .   -18.1858    -5.5876    35.9861  0.0  0.0  ?  ?  ?  ?  ?  .    658  HOH B   H1     1
+ATOM   2036 H   H2   . HOH  B ?   658 .   -18.4311    -6.7058    34.9955  0.0  0.0  ?  ?  ?  ?  ?  .    658  HOH B   H2     1
+ATOM   2037 O   O    . HOH  B ?   659 .    -9.8558     0.2206    23.4412  0.0  0.0  ?  ?  ?  ?  ?  .    659  HOH B    O     1
+ATOM   2038 H   H1   . HOH  B ?   659 .    -9.5250    -0.3929    24.0972  0.0  0.0  ?  ?  ?  ?  ?  .    659  HOH B   H1     1
+ATOM   2039 H   H2   . HOH  B ?   659 .    -9.9433    -0.3035    22.6450  0.0  0.0  ?  ?  ?  ?  ?  .    659  HOH B   H2     1
+ATOM   2040 O   O    . HOH  B ?   660 .   -18.9695     4.3517    31.1744  0.0  0.0  ?  ?  ?  ?  ?  .    660  HOH B    O     1
+ATOM   2041 H   H1   . HOH  B ?   660 .   -19.0702     3.7135    31.8807  0.0  0.0  ?  ?  ?  ?  ?  .    660  HOH B   H1     1
+ATOM   2042 H   H2   . HOH  B ?   660 .   -18.7909     3.8229    30.3968  0.0  0.0  ?  ?  ?  ?  ?  .    660  HOH B   H2     1
+ATOM   2043 O   O    . HOH  B ?   661 .    -0.7223     5.1935    35.5294  0.0  0.0  ?  ?  ?  ?  ?  .    661  HOH B    O     1
+ATOM   2044 H   H1   . HOH  B ?   661 .    -0.7556     4.2411    35.4395  0.0  0.0  ?  ?  ?  ?  ?  .    661  HOH B   H1     1
+ATOM   2045 H   H2   . HOH  B ?   661 .    -0.6335     5.3428    36.4707  0.0  0.0  ?  ?  ?  ?  ?  .    661  HOH B   H2     1
+ATOM   2046 O   O    . HOH  B ?   662 .    -0.0444    -1.7993    28.9587  0.0  0.0  ?  ?  ?  ?  ?  .    662  HOH B    O     1
+ATOM   2047 H   H1   . HOH  B ?   662 .     0.3981    -2.5708    29.3126  0.0  0.0  ?  ?  ?  ?  ?  .    662  HOH B   H1     1
+ATOM   2048 H   H2   . HOH  B ?   662 .    -0.7662    -2.1536    28.4394  0.0  0.0  ?  ?  ?  ?  ?  .    662  HOH B   H2     1
+ATOM   2049 O   O    . HOH  B ?   663 .     1.3363     2.1647    20.4746  0.0  0.0  ?  ?  ?  ?  ?  .    663  HOH B    O     1
+ATOM   2050 H   H1   . HOH  B ?   663 .     1.3653     1.4873    19.7990  0.0  0.0  ?  ?  ?  ?  ?  .    663  HOH B   H1     1
+ATOM   2051 H   H2   . HOH  B ?   663 .     2.0933     2.7206    20.2898  0.0  0.0  ?  ?  ?  ?  ?  .    663  HOH B   H2     1
+ATOM   2052 O   O    . HOH  B ?   664 .     0.8954     7.3182    34.7717  0.0  0.0  ?  ?  ?  ?  ?  .    664  HOH B    O     1
+ATOM   2053 H   H1   . HOH  B ?   664 .     0.5383     8.0108    35.3277  0.0  0.0  ?  ?  ?  ?  ?  .    664  HOH B   H1     1
+ATOM   2054 H   H2   . HOH  B ?   664 .     0.4205     6.5300    35.0354  0.0  0.0  ?  ?  ?  ?  ?  .    664  HOH B   H2     1
+ATOM   2055 O   O    . HOH  B ?   665 .    -0.2964     9.0177    36.6706  0.0  0.0  ?  ?  ?  ?  ?  .    665  HOH B    O     1
+ATOM   2056 H   H1   . HOH  B ?   665 .    -0.0059     8.5497    37.4534  0.0  0.0  ?  ?  ?  ?  ?  .    665  HOH B   H1     1
+ATOM   2057 H   H2   . HOH  B ?   665 .     0.3048     9.7589    36.5971  0.0  0.0  ?  ?  ?  ?  ?  .    665  HOH B   H2     1
+ATOM   2058 O   O    . HOH  B ?   666 .     2.9828    -4.5387    27.8033  0.0  0.0  ?  ?  ?  ?  ?  .    666  HOH B    O     1
+ATOM   2059 H   H1   . HOH  B ?   666 .     3.1977    -3.6494    27.5221  0.0  0.0  ?  ?  ?  ?  ?  .    666  HOH B   H1     1
+ATOM   2060 H   H2   . HOH  B ?   666 .     3.6155    -5.0940    27.3478  0.0  0.0  ?  ?  ?  ?  ?  .    666  HOH B   H2     1
+ATOM   2061 O   O    . HOH  B ?   667 .   -19.9028    -4.3408    32.5977  0.0  0.0  ?  ?  ?  ?  ?  .    667  HOH B    O     1
+ATOM   2062 H   H1   . HOH  B ?   667 .   -19.1294    -4.3507    32.0337  0.0  0.0  ?  ?  ?  ?  ?  .    667  HOH B   H1     1
+ATOM   2063 H   H2   . HOH  B ?   667 .   -20.1878    -3.4271    32.5983  0.0  0.0  ?  ?  ?  ?  ?  .    667  HOH B   H2     1
+ATOM   2064 O   O    . HOH  B ?   668 .     0.5974    -7.1526    17.5857  0.0  0.0  ?  ?  ?  ?  ?  .    668  HOH B    O     1
+ATOM   2065 H   H1   . HOH  B ?   668 .     1.3943    -6.6582    17.7778  0.0  0.0  ?  ?  ?  ?  ?  .    668  HOH B   H1     1
+ATOM   2066 H   H2   . HOH  B ?   668 .     0.5456    -7.1624    16.6299  0.0  0.0  ?  ?  ?  ?  ?  .    668  HOH B   H2     1
+ATOM   2067 O   O    . HOH  B ?   669 .   -14.9779     0.2920    14.7659  0.0  0.0  ?  ?  ?  ?  ?  .    669  HOH B    O     1
+ATOM   2068 H   H1   . HOH  B ?   669 .   -15.2425    -0.0514    15.6193  0.0  0.0  ?  ?  ?  ?  ?  .    669  HOH B   H1     1
+ATOM   2069 H   H2   . HOH  B ?   669 .   -14.8906     1.2353    14.9034  0.0  0.0  ?  ?  ?  ?  ?  .    669  HOH B   H2     1
+ATOM   2070 O   O    . HOH  B ?   670 .   -14.2376    -5.7014    19.3340  0.0  0.0  ?  ?  ?  ?  ?  .    670  HOH B    O     1
+ATOM   2071 H   H1   . HOH  B ?   670 .   -13.9342    -5.9103    18.4506  0.0  0.0  ?  ?  ?  ?  ?  .    670  HOH B   H1     1
+ATOM   2072 H   H2   . HOH  B ?   670 .   -14.4538    -4.7695    19.2994  0.0  0.0  ?  ?  ?  ?  ?  .    670  HOH B   H2     1
+ATOM   2073 O   O    . HOH  B ?   671 .     5.5318     3.2493    32.5801  0.0  0.0  ?  ?  ?  ?  ?  .    671  HOH B    O     1
+ATOM   2074 H   H1   . HOH  B ?   671 .     5.3772     2.4979    33.1526  0.0  0.0  ?  ?  ?  ?  ?  .    671  HOH B   H1     1
+ATOM   2075 H   H2   . HOH  B ?   671 .     4.9978     3.9501    32.9544  0.0  0.0  ?  ?  ?  ?  ?  .    671  HOH B   H2     1
+ATOM   2076 O   O    . HOH  B ?   672 .     6.7917    13.7212    29.2684  0.0  0.0  ?  ?  ?  ?  ?  .    672  HOH B    O     1
+ATOM   2077 H   H1   . HOH  B ?   672 .     7.7395    13.8526    29.2934  0.0  0.0  ?  ?  ?  ?  ?  .    672  HOH B   H1     1
+ATOM   2078 H   H2   . HOH  B ?   672 .     6.4779    14.3585    28.6269  0.0  0.0  ?  ?  ?  ?  ?  .    672  HOH B   H2     1
+ATOM   2079 O   O    . HOH  B ?   673 .   -20.1358    -0.8937    21.2989  0.0  0.0  ?  ?  ?  ?  ?  .    673  HOH B    O     1
+ATOM   2080 H   H1   . HOH  B ?   673 .   -20.6694    -0.4009    21.9224  0.0  0.0  ?  ?  ?  ?  ?  .    673  HOH B   H1     1
+ATOM   2081 H   H2   . HOH  B ?   673 .   -20.7713    -1.3333    20.7340  0.0  0.0  ?  ?  ?  ?  ?  .    673  HOH B   H2     1
+ATOM   2082 O   O    . HOH  B ?   674 .     0.6196    12.4248    34.5543  0.0  0.0  ?  ?  ?  ?  ?  .    674  HOH B    O     1
+ATOM   2083 H   H1   . HOH  B ?   674 .     1.3545    12.9587    34.2526  0.0  0.0  ?  ?  ?  ?  ?  .    674  HOH B   H1     1
+ATOM   2084 H   H2   . HOH  B ?   674 .     0.0539    13.0383    35.0233  0.0  0.0  ?  ?  ?  ?  ?  .    674  HOH B   H2     1
+ATOM   2085 O   O    . HOH  B ?   675 .   -16.6389     4.7140    24.8329  0.0  0.0  ?  ?  ?  ?  ?  .    675  HOH B    O     1
+ATOM   2086 H   H1   . HOH  B ?   675 .   -16.4379     5.5887    25.1658  0.0  0.0  ?  ?  ?  ?  ?  .    675  HOH B   H1     1
+ATOM   2087 H   H2   . HOH  B ?   675 .   -17.4613     4.8221    24.3553  0.0  0.0  ?  ?  ?  ?  ?  .    675  HOH B   H2     1
+ATOM   2088 O   O    . HOH  B ?   676 .     4.1992    -8.0635    27.1786  0.0  0.0  ?  ?  ?  ?  ?  .    676  HOH B    O     1
+ATOM   2089 H   H1   . HOH  B ?   676 .     4.4044    -7.2851    26.6607  0.0  0.0  ?  ?  ?  ?  ?  .    676  HOH B   H1     1
+ATOM   2090 H   H2   . HOH  B ?   676 .     4.8056    -8.0264    27.9183  0.0  0.0  ?  ?  ?  ?  ?  .    676  HOH B   H2     1
+ATOM   2091 O   O    . HOH  B ?   677 .   -20.5296    -1.6817    33.0215  0.0  0.0  ?  ?  ?  ?  ?  .    677  HOH B    O     1
+ATOM   2092 H   H1   . HOH  B ?   677 .   -19.7139    -1.3440    32.6516  0.0  0.0  ?  ?  ?  ?  ?  .    677  HOH B   H1     1
+ATOM   2093 H   H2   . HOH  B ?   677 .   -20.3909    -1.6598    33.9684  0.0  0.0  ?  ?  ?  ?  ?  .    677  HOH B   H2     1
+ATOM   2094 O   O    . HOH  B ?   678 .    -6.3800    -4.9105    23.2225  0.0  0.0  ?  ?  ?  ?  ?  .    678  HOH B    O     1
+ATOM   2095 H   H1   . HOH  B ?   678 .    -5.9595    -4.6498    22.4031  0.0  0.0  ?  ?  ?  ?  ?  .    678  HOH B   H1     1
+ATOM   2096 H   H2   . HOH  B ?   678 .    -6.4948    -4.0915    23.7045  0.0  0.0  ?  ?  ?  ?  ?  .    678  HOH B   H2     1
+ATOM   2097 O   O    . HOH  B ?   679 .     9.1139     1.6150    35.8966  0.0  0.0  ?  ?  ?  ?  ?  .    679  HOH B    O     1
+ATOM   2098 H   H1   . HOH  B ?   679 .    10.0362     1.8530    35.9916  0.0  0.0  ?  ?  ?  ?  ?  .    679  HOH B   H1     1
+ATOM   2099 H   H2   . HOH  B ?   679 .     8.8992     1.1577    36.7097  0.0  0.0  ?  ?  ?  ?  ?  .    679  HOH B   H2     1
+ATOM   2100 O   O    . HOH  B ?   680 .   -16.3965     3.0475    27.0014  0.0  0.0  ?  ?  ?  ?  ?  .    680  HOH B    O     1
+ATOM   2101 H   H1   . HOH  B ?   680 .   -17.1797     3.4230    27.4037  0.0  0.0  ?  ?  ?  ?  ?  .    680  HOH B   H1     1
+ATOM   2102 H   H2   . HOH  B ?   680 .   -16.3575     3.4477    26.1327  0.0  0.0  ?  ?  ?  ?  ?  .    680  HOH B   H2     1
+ATOM   2103 O   O    . HOH  B ?   681 .    -1.0852    -4.4052    26.1400  0.0  0.0  ?  ?  ?  ?  ?  .    681  HOH B    O     1
+ATOM   2104 H   H1   . HOH  B ?   681 .    -1.6232    -3.8301    26.6842  0.0  0.0  ?  ?  ?  ?  ?  .    681  HOH B   H1     1
+ATOM   2105 H   H2   . HOH  B ?   681 .    -0.4928    -4.8345    26.7572  0.0  0.0  ?  ?  ?  ?  ?  .    681  HOH B   H2     1
+ATOM   2106 O   O    . HOH  B ?   682 .    -3.7786    -9.5085    21.8267  0.0  0.0  ?  ?  ?  ?  ?  .    682  HOH B    O     1
+ATOM   2107 H   H1   . HOH  B ?   682 .    -3.4746    -9.8857    22.6523  0.0  0.0  ?  ?  ?  ?  ?  .    682  HOH B   H1     1
+ATOM   2108 H   H2   . HOH  B ?   682 .    -4.1528    -8.6625    22.0728  0.0  0.0  ?  ?  ?  ?  ?  .    682  HOH B   H2     1
+ATOM   2109 O   O    . HOH  B ?   683 .   -14.7016     3.1068    34.3620  0.0  0.0  ?  ?  ?  ?  ?  .    683  HOH B    O     1
+ATOM   2110 H   H1   . HOH  B ?   683 .   -15.3600     2.5069    34.0115  0.0  0.0  ?  ?  ?  ?  ?  .    683  HOH B   H1     1
+ATOM   2111 H   H2   . HOH  B ?   683 .   -13.9250     2.5622    34.4907  0.0  0.0  ?  ?  ?  ?  ?  .    683  HOH B   H2     1
+ATOM   2112 O   O    . HOH  B ?   684 .   -14.5259    -8.0327    31.4719  0.0  0.0  ?  ?  ?  ?  ?  .    684  HOH B    O     1
+ATOM   2113 H   H1   . HOH  B ?   684 .   -13.6519    -8.3668    31.6738  0.0  0.0  ?  ?  ?  ?  ?  .    684  HOH B   H1     1
+ATOM   2114 H   H2   . HOH  B ?   684 .   -14.9682    -7.9901    32.3197  0.0  0.0  ?  ?  ?  ?  ?  .    684  HOH B   H2     1
+ATOM   2115 O   O    . HOH  B ?   685 .   -18.9258     1.9530    29.5484  0.0  0.0  ?  ?  ?  ?  ?  .    685  HOH B    O     1
+ATOM   2116 H   H1   . HOH  B ?   685 .   -19.5055     1.4341    30.1059  0.0  0.0  ?  ?  ?  ?  ?  .    685  HOH B   H1     1
+ATOM   2117 H   H2   . HOH  B ?   685 .   -18.4217     1.3045    29.0568  0.0  0.0  ?  ?  ?  ?  ?  .    685  HOH B   H2     1
+ATOM   2118 O   O    . HOH  B ?   686 .   -17.2309     0.5163    27.8313  0.0  0.0  ?  ?  ?  ?  ?  .    686  HOH B    O     1
+ATOM   2119 H   H1   . HOH  B ?   686 .   -16.8503     1.3241    27.4864  0.0  0.0  ?  ?  ?  ?  ?  .    686  HOH B   H1     1
+ATOM   2120 H   H2   . HOH  B ?   686 .   -17.0328    -0.1447    27.1679  0.0  0.0  ?  ?  ?  ?  ?  .    686  HOH B   H2     1
+ATOM   2121 O   O    . HOH  B ?   687 .     6.2102    -3.3530    14.3874  0.0  0.0  ?  ?  ?  ?  ?  .    687  HOH B    O     1
+ATOM   2122 H   H1   . HOH  B ?   687 .     6.6975    -2.5717    14.1258  0.0  0.0  ?  ?  ?  ?  ?  .    687  HOH B   H1     1
+ATOM   2123 H   H2   . HOH  B ?   687 .     5.9798    -3.7796    13.5621  0.0  0.0  ?  ?  ?  ?  ?  .    687  HOH B   H2     1
+ATOM   2124 O   O    . HOH  B ?   688 .   -14.4294    -4.4124     7.5282  0.0  0.0  ?  ?  ?  ?  ?  .    688  HOH B    O     1
+ATOM   2125 H   H1   . HOH  B ?   688 .   -14.2789    -3.4684     7.5779  0.0  0.0  ?  ?  ?  ?  ?  .    688  HOH B   H1     1
+ATOM   2126 H   H2   . HOH  B ?   688 .   -13.6694    -4.7997     7.9626  0.0  0.0  ?  ?  ?  ?  ?  .    688  HOH B   H2     1
+ATOM   2127 O   O    . HOH  B ?   689 .   -15.6367    -6.1874    21.6864  0.0  0.0  ?  ?  ?  ?  ?  .    689  HOH B    O     1
+ATOM   2128 H   H1   . HOH  B ?   689 .   -15.1124    -6.0114    20.9051  0.0  0.0  ?  ?  ?  ?  ?  .    689  HOH B   H1     1
+ATOM   2129 H   H2   . HOH  B ?   689 .   -16.3436    -5.5429    21.6512  0.0  0.0  ?  ?  ?  ?  ?  .    689  HOH B   H2     1
+ATOM   2130 O   O    . HOH  B ?   690 .    -4.9990    -2.1447    26.6074  0.0  0.0  ?  ?  ?  ?  ?  .    690  HOH B    O     1
+ATOM   2131 H   H1   . HOH  B ?   690 .    -5.2169    -1.3192    27.0401  0.0  0.0  ?  ?  ?  ?  ?  .    690  HOH B   H1     1
+ATOM   2132 H   H2   . HOH  B ?   690 .    -5.5485    -2.1573    25.8237  0.0  0.0  ?  ?  ?  ?  ?  .    690  HOH B   H2     1
+ATOM   2133 O   O    . HOH  B ?   691 .   -19.0302    17.6164    29.8600  0.0  0.0  ?  ?  ?  ?  ?  .    691  HOH B    O     1
+ATOM   2134 H   H1   . HOH  B ?   691 .   -19.5257    16.8075    29.9889  0.0  0.0  ?  ?  ?  ?  ?  .    691  HOH B   H1     1
+ATOM   2135 H   H2   . HOH  B ?   691 .   -19.5488    18.1177    29.2307  0.0  0.0  ?  ?  ?  ?  ?  .    691  HOH B   H2     1
+ATOM   2136 O   O    . HOH  B ?   692 .     7.2874     1.0646    29.1266  0.0  0.0  ?  ?  ?  ?  ?  .    692  HOH B    O     1
+ATOM   2137 H   H1   . HOH  B ?   692 .     6.3884     0.8106    29.3353  0.0  0.0  ?  ?  ?  ?  ?  .    692  HOH B   H1     1
+ATOM   2138 H   H2   . HOH  B ?   692 .     7.5428     1.6505    29.8392  0.0  0.0  ?  ?  ?  ?  ?  .    692  HOH B   H2     1
+ATOM   2139 O   O    . HOH  B ?   693 .   -18.1828    -6.8181    24.8486  0.0  0.0  ?  ?  ?  ?  ?  .    693  HOH B    O     1
+ATOM   2140 H   H1   . HOH  B ?   693 .   -18.0888    -7.3114    24.0337  0.0  0.0  ?  ?  ?  ?  ?  .    693  HOH B   H1     1
+ATOM   2141 H   H2   . HOH  B ?   693 .   -18.7466    -6.0796    24.6184  0.0  0.0  ?  ?  ?  ?  ?  .    693  HOH B   H2     1
+ATOM   2142 O   O    . HOH  B ?   694 .   -15.9708    -7.9774    12.7933  0.0  0.0  ?  ?  ?  ?  ?  .    694  HOH B    O     1
+ATOM   2143 H   H1   . HOH  B ?   694 .   -15.0929    -7.5964    12.8120  0.0  0.0  ?  ?  ?  ?  ?  .    694  HOH B   H1     1
+ATOM   2144 H   H2   . HOH  B ?   694 .   -16.4973    -7.3432    12.3066  0.0  0.0  ?  ?  ?  ?  ?  .    694  HOH B   H2     1
+ATOM   2145 O   O    . HOH  B ?   695 .     2.4174    -0.5685    28.9485  0.0  0.0  ?  ?  ?  ?  ?  .    695  HOH B    O     1
+ATOM   2146 H   H1   . HOH  B ?   695 .     1.5012    -0.7910    28.7830  0.0  0.0  ?  ?  ?  ?  ?  .    695  HOH B   H1     1
+ATOM   2147 H   H2   . HOH  B ?   695 .     2.5986    -0.9281    29.8169  0.0  0.0  ?  ?  ?  ?  ?  .    695  HOH B   H2     1
+ATOM   2148 O   O    . HOH  B ?   696 .     8.0715     8.7940    26.8891  0.0  0.0  ?  ?  ?  ?  ?  .    696  HOH B    O     1
+ATOM   2149 H   H1   . HOH  B ?   696 .     7.9053     9.0256    27.8029  0.0  0.0  ?  ?  ?  ?  ?  .    696  HOH B   H1     1
+ATOM   2150 H   H2   . HOH  B ?   696 .     8.0545     9.6298    26.4228  0.0  0.0  ?  ?  ?  ?  ?  .    696  HOH B   H2     1
+ATOM   2151 O   O    . HOH  B ?   697 .    -0.1942    14.6890     7.7187  0.0  0.0  ?  ?  ?  ?  ?  .    697  HOH B    O     1
+ATOM   2152 H   H1   . HOH  B ?   697 .    -0.8443    15.1092     8.2817  0.0  0.0  ?  ?  ?  ?  ?  .    697  HOH B   H1     1
+ATOM   2153 H   H2   . HOH  B ?   697 .     0.1059    15.3869     7.1363  0.0  0.0  ?  ?  ?  ?  ?  .    697  HOH B   H2     1
+ATOM   2154 O   O    . HOH  B ?   698 .     3.6272     3.7128    20.0532  0.0  0.0  ?  ?  ?  ?  ?  .    698  HOH B    O     1
+ATOM   2155 H   H1   . HOH  B ?   698 .     3.9025     4.5677    19.7224  0.0  0.0  ?  ?  ?  ?  ?  .    698  HOH B   H1     1
+ATOM   2156 H   H2   . HOH  B ?   698 .     4.0522     3.6378    20.9076  0.0  0.0  ?  ?  ?  ?  ?  .    698  HOH B   H2     1
+ATOM   2157 O   O    . HOH  B ?   699 .     2.2702     3.2030    11.1219  0.0  0.0  ?  ?  ?  ?  ?  .    699  HOH B    O     1
+ATOM   2158 H   H1   . HOH  B ?   699 .     1.4455     3.4341    11.5494  0.0  0.0  ?  ?  ?  ?  ?  .    699  HOH B   H1     1
+ATOM   2159 H   H2   . HOH  B ?   699 .     2.0302     2.5291    10.4859  0.0  0.0  ?  ?  ?  ?  ?  .    699  HOH B   H2     1
+ATOM   2160 O   O    . HOH  B ?   700 .    -1.2087   -12.3380    24.0190  0.0  0.0  ?  ?  ?  ?  ?  .    700  HOH B    O     1
+ATOM   2161 H   H1   . HOH  B ?   700 .    -1.0885   -12.6292    23.1151  0.0  0.0  ?  ?  ?  ?  ?  .    700  HOH B   H1     1
+ATOM   2162 H   H2   . HOH  B ?   700 .    -2.0164   -11.8246    24.0004  0.0  0.0  ?  ?  ?  ?  ?  .    700  HOH B   H2     1
+ATOM   2163 O   O    . HOH  B ?   701 .     4.3553    14.4860    27.0871  0.0  0.0  ?  ?  ?  ?  ?  .    701  HOH B    O     1
+ATOM   2164 H   H1   . HOH  B ?   701 .     4.9472    14.1042    26.4389  0.0  0.0  ?  ?  ?  ?  ?  .    701  HOH B   H1     1
+ATOM   2165 H   H2   . HOH  B ?   701 .     3.5000    14.4913    26.6575  0.0  0.0  ?  ?  ?  ?  ?  .    701  HOH B   H2     1
+ATOM   2166 O   O    . HOH  B ?   702 .     1.9858    19.7605    11.4506  0.0  0.0  ?  ?  ?  ?  ?  .    702  HOH B    O     1
+ATOM   2167 H   H1   . HOH  B ?   702 .     1.4351    20.5433    11.4359  0.0  0.0  ?  ?  ?  ?  ?  .    702  HOH B   H1     1
+ATOM   2168 H   H2   . HOH  B ?   702 .     2.3576    19.7452    12.3325  0.0  0.0  ?  ?  ?  ?  ?  .    702  HOH B   H2     1
+ATOM   2169 O   O    . HOH  B ?   703 .    -3.9205    -8.1088    13.6851  0.0  0.0  ?  ?  ?  ?  ?  .    703  HOH B    O     1
+ATOM   2170 H   H1   . HOH  B ?   703 .    -3.3433    -8.4364    12.9954  0.0  0.0  ?  ?  ?  ?  ?  .    703  HOH B   H1     1
+ATOM   2171 H   H2   . HOH  B ?   703 .    -3.3305    -7.8790    14.4029  0.0  0.0  ?  ?  ?  ?  ?  .    703  HOH B   H2     1
+ATOM   2172 O   O    . HOH  B ?   704 .    -2.3120    -7.4695    15.7489  0.0  0.0  ?  ?  ?  ?  ?  .    704  HOH B    O     1
+ATOM   2173 H   H1   . HOH  B ?   704 .    -2.3099    -6.5316    15.9399  0.0  0.0  ?  ?  ?  ?  ?  .    704  HOH B   H1     1
+ATOM   2174 H   H2   . HOH  B ?   704 .    -2.6749    -7.8741    16.5369  0.0  0.0  ?  ?  ?  ?  ?  .    704  HOH B   H2     1
+ATOM   2175 O   O    . HOH  B ?   705 .     0.7205    12.4335     9.1170  0.0  0.0  ?  ?  ?  ?  ?  .    705  HOH B    O     1
+ATOM   2176 H   H1   . HOH  B ?   705 .     0.3728    13.1837     8.6349  0.0  0.0  ?  ?  ?  ?  ?  .    705  HOH B   H1     1
+ATOM   2177 H   H2   . HOH  B ?   705 .     0.4576    12.5884    10.0243  0.0  0.0  ?  ?  ?  ?  ?  .    705  HOH B   H2     1
+ATOM   2178 O   O    . HOH  B ?   706 .    -0.3221   -11.8973    26.5704  0.0  0.0  ?  ?  ?  ?  ?  .    706  HOH B    O     1
+ATOM   2179 H   H1   . HOH  B ?   706 .    -0.0180   -12.7445    26.8959  0.0  0.0  ?  ?  ?  ?  ?  .    706  HOH B   H1     1
+ATOM   2180 H   H2   . HOH  B ?   706 .    -0.5554   -12.0610    25.6566  0.0  0.0  ?  ?  ?  ?  ?  .    706  HOH B   H2     1
+ATOM   2181 O   O    . HOH  B ?   707 .     6.8854    10.5375    15.1389  0.0  0.0  ?  ?  ?  ?  ?  .    707  HOH B    O     1
+ATOM   2182 H   H1   . HOH  B ?   707 .     6.2999    11.0831    15.6641  0.0  0.0  ?  ?  ?  ?  ?  .    707  HOH B   H1     1
+ATOM   2183 H   H2   . HOH  B ?   707 .     6.3445     9.7952    14.8696  0.0  0.0  ?  ?  ?  ?  ?  .    707  HOH B   H2     1
+ATOM   2184 O   O    . HOH  B ?   708 .     0.6367    -9.8863    12.0891  0.0  0.0  ?  ?  ?  ?  ?  .    708  HOH B    O     1
+ATOM   2185 H   H1   . HOH  B ?   708 .     0.9287    -9.8837    13.0007  0.0  0.0  ?  ?  ?  ?  ?  .    708  HOH B   H1     1
+ATOM   2186 H   H2   . HOH  B ?   708 .     1.2623    -9.3217    11.6351  0.0  0.0  ?  ?  ?  ?  ?  .    708  HOH B   H2     1
+ATOM   2187 O   O    . HOH  B ?   709 .     1.2664    -1.4870    23.0749  0.0  0.0  ?  ?  ?  ?  ?  .    709  HOH B    O     1
+ATOM   2188 H   H1   . HOH  B ?   709 .     1.3797    -1.8205    22.1849  0.0  0.0  ?  ?  ?  ?  ?  .    709  HOH B   H1     1
+ATOM   2189 H   H2   . HOH  B ?   709 .     2.0985    -1.6744    23.5093  0.0  0.0  ?  ?  ?  ?  ?  .    709  HOH B   H2     1
+ATOM   2190 O   O    . HOH  B ?   710 .     7.9942     6.8486    14.6691  0.0  0.0  ?  ?  ?  ?  ?  .    710  HOH B    O     1
+ATOM   2191 H   H1   . HOH  B ?   710 .     8.2021     6.8540    15.6034  0.0  0.0  ?  ?  ?  ?  ?  .    710  HOH B   H1     1
+ATOM   2192 H   H2   . HOH  B ?   710 .     8.7650     7.2306    14.2495  0.0  0.0  ?  ?  ?  ?  ?  .    710  HOH B   H2     1
+ATOM   2193 O   O    . HOH  B ?   711 .   -19.2912    14.2286    22.3426  0.0  0.0  ?  ?  ?  ?  ?  .    711  HOH B    O     1
+ATOM   2194 H   H1   . HOH  B ?   711 .   -20.1198    14.4027    22.7890  0.0  0.0  ?  ?  ?  ?  ?  .    711  HOH B   H1     1
+ATOM   2195 H   H2   . HOH  B ?   711 .   -19.5366    14.0846    21.4286  0.0  0.0  ?  ?  ?  ?  ?  .    711  HOH B   H2     1
+ATOM   2196 O   O    . HOH  B ?   712 .   -19.3553    16.2949    24.8342  0.0  0.0  ?  ?  ?  ?  ?  .    712  HOH B    O     1
+ATOM   2197 H   H1   . HOH  B ?   712 .   -18.4956    16.2010    25.2446  0.0  0.0  ?  ?  ?  ?  ?  .    712  HOH B   H1     1
+ATOM   2198 H   H2   . HOH  B ?   712 .   -19.1777    16.7353    24.0031  0.0  0.0  ?  ?  ?  ?  ?  .    712  HOH B   H2     1
+ATOM   2199 O   O    . HOH  B ?   713 .   -18.5698     6.5975    27.4342  0.0  0.0  ?  ?  ?  ?  ?  .    713  HOH B    O     1
+ATOM   2200 H   H1   . HOH  B ?   713 .   -19.4789     6.8948    27.4707  0.0  0.0  ?  ?  ?  ?  ?  .    713  HOH B   H1     1
+ATOM   2201 H   H2   . HOH  B ?   713 .   -18.6257     5.6447    27.5068  0.0  0.0  ?  ?  ?  ?  ?  .    713  HOH B   H2     1
+ATOM   2202 O   O    . HOH  B ?   714 .   -19.2465    19.0712    10.6851  0.0  0.0  ?  ?  ?  ?  ?  .    714  HOH B    O     1
+ATOM   2203 H   H1   . HOH  B ?   714 .   -19.1719    18.7216     9.7971  0.0  0.0  ?  ?  ?  ?  ?  .    714  HOH B   H1     1
+ATOM   2204 H   H2   . HOH  B ?   714 .   -18.3420    19.2175    10.9621  0.0  0.0  ?  ?  ?  ?  ?  .    714  HOH B   H2     1
+ATOM   2205 O   O    . HOH  B ?   715 .    -2.6095     9.4285    13.5094  0.0  0.0  ?  ?  ?  ?  ?  .    715  HOH B    O     1
+ATOM   2206 H   H1   . HOH  B ?   715 .    -3.4780     9.2364    13.8630  0.0  0.0  ?  ?  ?  ?  ?  .    715  HOH B   H1     1
+ATOM   2207 H   H2   . HOH  B ?   715 .    -2.6797     9.2246    12.5768  0.0  0.0  ?  ?  ?  ?  ?  .    715  HOH B   H2     1
+ATOM   2208 O   O    . HOH  B ?   716 .     4.4843    13.8965    35.8613  0.0  0.0  ?  ?  ?  ?  ?  .    716  HOH B    O     1
+ATOM   2209 H   H1   . HOH  B ?   716 .     5.1825    13.3735    35.4671  0.0  0.0  ?  ?  ?  ?  ?  .    716  HOH B   H1     1
+ATOM   2210 H   H2   . HOH  B ?   716 .     3.8046    13.9353    35.1885  0.0  0.0  ?  ?  ?  ?  ?  .    716  HOH B   H2     1
+ATOM   2211 O   O    . HOH  B ?   717 .     5.2047     6.0627    19.6695  0.0  0.0  ?  ?  ?  ?  ?  .    717  HOH B    O     1
+ATOM   2212 H   H1   . HOH  B ?   717 .     5.1417     6.4772    20.5300  0.0  0.0  ?  ?  ?  ?  ?  .    717  HOH B   H1     1
+ATOM   2213 H   H2   . HOH  B ?   717 .     5.9406     5.4557    19.7489  0.0  0.0  ?  ?  ?  ?  ?  .    717  HOH B   H2     1
+ATOM   2214 O   O    . HOH  B ?   718 .     0.1961    12.6993    11.8894  0.0  0.0  ?  ?  ?  ?  ?  .    718  HOH B    O     1
+ATOM   2215 H   H1   . HOH  B ?   718 .    -0.1835    12.1568    12.5807  0.0  0.0  ?  ?  ?  ?  ?  .    718  HOH B   H1     1
+ATOM   2216 H   H2   . HOH  B ?   718 .     1.1415    12.6305    12.0222  0.0  0.0  ?  ?  ?  ?  ?  .    718  HOH B   H2     1
+ATOM   2217 O   O    . HOH  B ?   719 .     2.4108     9.7906    18.2215  0.0  0.0  ?  ?  ?  ?  ?  .    719  HOH B    O     1
+ATOM   2218 H   H1   . HOH  B ?   719 .     2.5734    10.4090    17.5092  0.0  0.0  ?  ?  ?  ?  ?  .    719  HOH B   H1     1
+ATOM   2219 H   H2   . HOH  B ?   719 .     3.1763     9.2160    18.2199  0.0  0.0  ?  ?  ?  ?  ?  .    719  HOH B   H2     1
+ATOM   2220 O   O    . HOH  B ?   720 .     1.3854    17.0187    11.7929  0.0  0.0  ?  ?  ?  ?  ?  .    720  HOH B    O     1
+ATOM   2221 H   H1   . HOH  B ?   720 .     1.6088    16.5919    10.9657  0.0  0.0  ?  ?  ?  ?  ?  .    720  HOH B   H1     1
+ATOM   2222 H   H2   . HOH  B ?   720 .     1.5011    17.9530    11.6198  0.0  0.0  ?  ?  ?  ?  ?  .    720  HOH B   H2     1
+ATOM   2223 O   O    . HOH  B ?   721 .     2.7887    12.0274    12.6386  0.0  0.0  ?  ?  ?  ?  ?  .    721  HOH B    O     1
+ATOM   2224 H   H1   . HOH  B ?   721 .     2.7250    11.0767    12.5474  0.0  0.0  ?  ?  ?  ?  ?  .    721  HOH B   H1     1
+ATOM   2225 H   H2   . HOH  B ?   721 .     3.7236    12.1950    12.7572  0.0  0.0  ?  ?  ?  ?  ?  .    721  HOH B   H2     1
+ATOM   2226 O   O    . HOH  B ?   722 .   -17.2325    12.2065    28.8800  0.0  0.0  ?  ?  ?  ?  ?  .    722  HOH B    O     1
+ATOM   2227 H   H1   . HOH  B ?   722 .   -17.4063    12.4488    27.9704  0.0  0.0  ?  ?  ?  ?  ?  .    722  HOH B   H1     1
+ATOM   2228 H   H2   . HOH  B ?   722 .   -17.5194    12.9646    29.3892  0.0  0.0  ?  ?  ?  ?  ?  .    722  HOH B   H2     1
+ATOM   2229 O   O    . HOH  B ?   723 .     4.9043    -7.3418    19.0726  0.0  0.0  ?  ?  ?  ?  ?  .    723  HOH B    O     1
+ATOM   2230 H   H1   . HOH  B ?   723 .     4.4890    -7.9899    18.5036  0.0  0.0  ?  ?  ?  ?  ?  .    723  HOH B   H1     1
+ATOM   2231 H   H2   . HOH  B ?   723 .     5.7714    -7.2072    18.6902  0.0  0.0  ?  ?  ?  ?  ?  .    723  HOH B   H2     1
+ATOM   2232 O   O    . HOH  B ?   724 .   -16.7069    14.9123    22.8145  0.0  0.0  ?  ?  ?  ?  ?  .    724  HOH B    O     1
+ATOM   2233 H   H1   . HOH  B ?   724 .   -17.5809    14.5419    22.6914  0.0  0.0  ?  ?  ?  ?  ?  .    724  HOH B   H1     1
+ATOM   2234 H   H2   . HOH  B ?   724 .   -16.6474    15.6091    22.1609  0.0  0.0  ?  ?  ?  ?  ?  .    724  HOH B   H2     1
+ATOM   2235 O   O    . HOH  B ?   725 .     4.0323    10.0462    10.1577  0.0  0.0  ?  ?  ?  ?  ?  .    725  HOH B    O     1
+ATOM   2236 H   H1   . HOH  B ?   725 .     4.5994    10.8146    10.2218  0.0  0.0  ?  ?  ?  ?  ?  .    725  HOH B   H1     1
+ATOM   2237 H   H2   . HOH  B ?   725 .     4.4212     9.5184     9.4602  0.0  0.0  ?  ?  ?  ?  ?  .    725  HOH B   H2     1
+ATOM   2238 O   O    . HOH  B ?   726 .     4.5518     4.5344    10.1378  0.0  0.0  ?  ?  ?  ?  ?  .    726  HOH B    O     1
+ATOM   2239 H   H1   . HOH  B ?   726 .     4.7516     3.8889     9.4598  0.0  0.0  ?  ?  ?  ?  ?  .    726  HOH B   H1     1
+ATOM   2240 H   H2   . HOH  B ?   726 .     3.7192     4.2425    10.5092  0.0  0.0  ?  ?  ?  ?  ?  .    726  HOH B   H2     1
+ATOM   2241 O   O    . HOH  B ?   727 .   -18.6488    12.5727    36.6006  0.0  0.0  ?  ?  ?  ?  ?  .    727  HOH B    O     1
+ATOM   2242 H   H1   . HOH  B ?   727 .   -18.7185    11.9793    37.3484  0.0  0.0  ?  ?  ?  ?  ?  .    727  HOH B   H1     1
+ATOM   2243 H   H2   . HOH  B ?   727 .   -17.7436    12.4794    36.3037  0.0  0.0  ?  ?  ?  ?  ?  .    727  HOH B   H2     1
+ATOM   2244 O   O    . HOH  B ?   728 .     5.6331     9.1374    29.8051  0.0  0.0  ?  ?  ?  ?  ?  .    728  HOH B    O     1
+ATOM   2245 H   H1   . HOH  B ?   728 .     6.1686     9.8129    29.3889  0.0  0.0  ?  ?  ?  ?  ?  .    728  HOH B   H1     1
+ATOM   2246 H   H2   . HOH  B ?   728 .     5.0113     8.8726    29.1272  0.0  0.0  ?  ?  ?  ?  ?  .    728  HOH B   H2     1
+ATOM   2247 O   O    . HOH  B ?   729 .     7.1677     4.2496    20.3440  0.0  0.0  ?  ?  ?  ?  ?  .    729  HOH B    O     1
+ATOM   2248 H   H1   . HOH  B ?   729 .     7.1984     3.4047    19.8950  0.0  0.0  ?  ?  ?  ?  ?  .    729  HOH B   H1     1
+ATOM   2249 H   H2   . HOH  B ?   729 .     8.0860     4.4813    20.4823  0.0  0.0  ?  ?  ?  ?  ?  .    729  HOH B   H2     1
+ATOM   2250 O   O    . HOH  B ?   730 .     0.7474     6.8411    15.4253  0.0  0.0  ?  ?  ?  ?  ?  .    730  HOH B    O     1
+ATOM   2251 H   H1   . HOH  B ?   730 .     0.1325     7.1747    16.0786  0.0  0.0  ?  ?  ?  ?  ?  .    730  HOH B   H1     1
+ATOM   2252 H   H2   . HOH  B ?   730 .     0.1962     6.5839    14.6862  0.0  0.0  ?  ?  ?  ?  ?  .    730  HOH B   H2     1
+ATOM   2253 O   O    . HOH  B ?   731 .    -0.7766    14.5757    35.6407  0.0  0.0  ?  ?  ?  ?  ?  .    731  HOH B    O     1
+ATOM   2254 H   H1   . HOH  B ?   731 .    -1.6697    14.7800    35.3637  0.0  0.0  ?  ?  ?  ?  ?  .    731  HOH B   H1     1
+ATOM   2255 H   H2   . HOH  B ?   731 .    -0.2337    15.2315    35.2031  0.0  0.0  ?  ?  ?  ?  ?  .    731  HOH B   H2     1
+ATOM   2256 O   O    . HOH  B ?   732 .     2.7306     8.3751    22.7269  0.0  0.0  ?  ?  ?  ?  ?  .    732  HOH B    O     1
+ATOM   2257 H   H1   . HOH  B ?   732 .     2.1961     9.0832    22.3673  0.0  0.0  ?  ?  ?  ?  ?  .    732  HOH B   H1     1
+ATOM   2258 H   H2   . HOH  B ?   732 .     3.0177     8.7007    23.5800  0.0  0.0  ?  ?  ?  ?  ?  .    732  HOH B   H2     1
+ATOM   2259 O   O    . HOH  B ?   733 .    -0.5974    11.1230    14.0179  0.0  0.0  ?  ?  ?  ?  ?  .    733  HOH B    O     1
+ATOM   2260 H   H1   . HOH  B ?   733 .    -1.3156    10.5217    13.8209  0.0  0.0  ?  ?  ?  ?  ?  .    733  HOH B   H1     1
+ATOM   2261 H   H2   . HOH  B ?   733 .     0.1459    10.5528    14.2144  0.0  0.0  ?  ?  ?  ?  ?  .    733  HOH B   H2     1
+ATOM   2262 O   O    . HOH  B ?   734 .     3.5883     6.8366    15.6531  0.0  0.0  ?  ?  ?  ?  ?  .    734  HOH B    O     1
+ATOM   2263 H   H1   . HOH  B ?   734 .     3.8035     5.9077    15.5686  0.0  0.0  ?  ?  ?  ?  ?  .    734  HOH B   H1     1
+ATOM   2264 H   H2   . HOH  B ?   734 .     2.6396     6.8751    15.5319  0.0  0.0  ?  ?  ?  ?  ?  .    734  HOH B   H2     1
+ATOM   2265 O   O    . HOH  B ?   735 .     6.5927    14.8744    13.1271  0.0  0.0  ?  ?  ?  ?  ?  .    735  HOH B    O     1
+ATOM   2266 H   H1   . HOH  B ?   735 .     7.2330    14.1630    13.1402  0.0  0.0  ?  ?  ?  ?  ?  .    735  HOH B   H1     1
+ATOM   2267 H   H2   . HOH  B ?   735 .     6.0516    14.6961    12.3579  0.0  0.0  ?  ?  ?  ?  ?  .    735  HOH B   H2     1
+ATOM   2268 O   O    . HOH  B ?   736 .     6.3238    13.4955    25.3752  0.0  0.0  ?  ?  ?  ?  ?  .    736  HOH B    O     1
+ATOM   2269 H   H1   . HOH  B ?   736 .     6.1851    12.9457    24.6040  0.0  0.0  ?  ?  ?  ?  ?  .    736  HOH B   H1     1
+ATOM   2270 H   H2   . HOH  B ?   736 .     7.0155    14.1038    25.1151  0.0  0.0  ?  ?  ?  ?  ?  .    736  HOH B   H2     1
+ATOM   2271 O   O    . HOH  B ?   737 .     8.6360     3.9385    24.8786  0.0  0.0  ?  ?  ?  ?  ?  .    737  HOH B    O     1
+ATOM   2272 H   H1   . HOH  B ?   737 .     8.1937     4.2746    25.6582  0.0  0.0  ?  ?  ?  ?  ?  .    737  HOH B   H1     1
+ATOM   2273 H   H2   . HOH  B ?   737 .     7.9725     3.4099    24.4354  0.0  0.0  ?  ?  ?  ?  ?  .    737  HOH B   H2     1
+ATOM   2274 O   O    . HOH  B ?   738 .    -3.0066    12.0301    24.6796  0.0  0.0  ?  ?  ?  ?  ?  .    738  HOH B    O     1
+ATOM   2275 H   H1   . HOH  B ?   738 .    -3.0107    11.2423    24.1359  0.0  0.0  ?  ?  ?  ?  ?  .    738  HOH B   H1     1
+ATOM   2276 H   H2   . HOH  B ?   738 .    -3.4426    12.6933    24.1444  0.0  0.0  ?  ?  ?  ?  ?  .    738  HOH B   H2     1
+ATOM   2277 O   O    . HOH  B ?   739 .     4.6559    -9.0705     9.8430  0.0  0.0  ?  ?  ?  ?  ?  .    739  HOH B    O     1
+ATOM   2278 H   H1   . HOH  B ?   739 .     3.7856    -8.6771     9.9067  0.0  0.0  ?  ?  ?  ?  ?  .    739  HOH B   H1     1
+ATOM   2279 H   H2   . HOH  B ?   739 .     4.6168    -9.8343    10.4187  0.0  0.0  ?  ?  ?  ?  ?  .    739  HOH B   H2     1
+ATOM   2280 O   O    . HOH  B ?   740 .     7.0586     5.3491    11.0639  0.0  0.0  ?  ?  ?  ?  ?  .    740  HOH B    O     1
+ATOM   2281 H   H1   . HOH  B ?   740 .     6.1827     5.1948    10.7101  0.0  0.0  ?  ?  ?  ?  ?  .    740  HOH B   H1     1
+ATOM   2282 H   H2   . HOH  B ?   740 .     7.3083     6.2071    10.7207  0.0  0.0  ?  ?  ?  ?  ?  .    740  HOH B   H2     1
+ATOM   2283 O   O    . HOH  B ?   741 .    -8.3519    -6.7529    22.0431  0.0  0.0  ?  ?  ?  ?  ?  .    741  HOH B    O     1
+ATOM   2284 H   H1   . HOH  B ?   741 .    -9.1788    -6.6378    22.5114  0.0  0.0  ?  ?  ?  ?  ?  .    741  HOH B   H1     1
+ATOM   2285 H   H2   . HOH  B ?   741 .    -7.7357    -6.1806    22.5002  0.0  0.0  ?  ?  ?  ?  ?  .    741  HOH B   H2     1
+ATOM   2286 O   O    . HOH  B ?   742 .     3.6694    18.9700     9.4218  0.0  0.0  ?  ?  ?  ?  ?  .    742  HOH B    O     1
+ATOM   2287 H   H1   . HOH  B ?   742 .     2.9845    19.2859    10.0112  0.0  0.0  ?  ?  ?  ?  ?  .    742  HOH B   H1     1
+ATOM   2288 H   H2   . HOH  B ?   742 .     4.2368    18.4359     9.9777  0.0  0.0  ?  ?  ?  ?  ?  .    742  HOH B   H2     1
+ATOM   2289 O   O    . HOH  B ?   743 .     4.6791    18.0020    15.0941  0.0  0.0  ?  ?  ?  ?  ?  .    743  HOH B    O     1
+ATOM   2290 H   H1   . HOH  B ?   743 .     5.4184    18.0215    14.4864  0.0  0.0  ?  ?  ?  ?  ?  .    743  HOH B   H1     1
+ATOM   2291 H   H2   . HOH  B ?   743 .     4.5891    17.0795    15.3330  0.0  0.0  ?  ?  ?  ?  ?  .    743  HOH B   H2     1
+ATOM   2292 O   O    . HOH  B ?   744 .     6.7757    17.6266    13.3364  0.0  0.0  ?  ?  ?  ?  ?  .    744  HOH B    O     1
+ATOM   2293 H   H1   . HOH  B ?   744 .     6.8685    16.6742    13.3145  0.0  0.0  ?  ?  ?  ?  ?  .    744  HOH B   H1     1
+ATOM   2294 H   H2   . HOH  B ?   744 .     7.6741    17.9544    13.3782  0.0  0.0  ?  ?  ?  ?  ?  .    744  HOH B   H2     1
+ATOM   2295 O   O    . HOH  B ?   745 .     6.3520    11.5666    23.4237  0.0  0.0  ?  ?  ?  ?  ?  .    745  HOH B    O     1
+ATOM   2296 H   H1   . HOH  B ?   745 .     6.9578    11.7082    22.6963  0.0  0.0  ?  ?  ?  ?  ?  .    745  HOH B   H1     1
+ATOM   2297 H   H2   . HOH  B ?   745 .     6.4005    10.6264    23.5969  0.0  0.0  ?  ?  ?  ?  ?  .    745  HOH B   H2     1
+ATOM   2298 O   O    . HOH  B ?   746 .     8.2529    12.7234     9.3856  0.0  0.0  ?  ?  ?  ?  ?  .    746  HOH B    O     1
+ATOM   2299 H   H1   . HOH  B ?   746 .     8.8742    13.2480     9.8906  0.0  0.0  ?  ?  ?  ?  ?  .    746  HOH B   H1     1
+ATOM   2300 H   H2   . HOH  B ?   746 .     8.0406    13.2672     8.6270  0.0  0.0  ?  ?  ?  ?  ?  .    746  HOH B   H2     1
+ATOM   2301 O   O    . HOH  B ?   747 .    -2.5861    17.6043    20.9502  0.0  0.0  ?  ?  ?  ?  ?  .    747  HOH B    O     1
+ATOM   2302 H   H1   . HOH  B ?   747 .    -1.7778    18.1063    21.0542  0.0  0.0  ?  ?  ?  ?  ?  .    747  HOH B   H1     1
+ATOM   2303 H   H2   . HOH  B ?   747 .    -2.2933    16.7028    20.8165  0.0  0.0  ?  ?  ?  ?  ?  .    747  HOH B   H2     1
+ATOM   2304 O   O    . HOH  B ?   748 .   -18.9043     3.9284    27.7504  0.0  0.0  ?  ?  ?  ?  ?  .    748  HOH B    O     1
+ATOM   2305 H   H1   . HOH  B ?   748 .   -18.9567     3.2193    28.3913  0.0  0.0  ?  ?  ?  ?  ?  .    748  HOH B   H1     1
+ATOM   2306 H   H2   . HOH  B ?   748 .   -19.7345     3.8850    27.2760  0.0  0.0  ?  ?  ?  ?  ?  .    748  HOH B   H2     1
+ATOM   2307 O   O    . HOH  B ?   749 .     8.5452    14.9659    24.6968  0.0  0.0  ?  ?  ?  ?  ?  .    749  HOH B    O     1
+ATOM   2308 H   H1   . HOH  B ?   749 .     8.8255    15.3716    23.8764  0.0  0.0  ?  ?  ?  ?  ?  .    749  HOH B   H1     1
+ATOM   2309 H   H2   . HOH  B ?   749 .     8.4307    15.6998    25.3006  0.0  0.0  ?  ?  ?  ?  ?  .    749  HOH B   H2     1
+ATOM   2310 O   O    . HOH  B ?   750 .   -13.2026    12.0781    23.9436  0.0  0.0  ?  ?  ?  ?  ?  .    750  HOH B    O     1
+ATOM   2311 H   H1   . HOH  B ?   750 .   -13.4352    12.9372    23.5914  0.0  0.0  ?  ?  ?  ?  ?  .    750  HOH B   H1     1
+ATOM   2312 H   H2   . HOH  B ?   750 .   -12.2919    11.9487    23.6787  0.0  0.0  ?  ?  ?  ?  ?  .    750  HOH B   H2     1
+ATOM   2313 O   O    . HOH  B ?   751 .   -15.1687     9.4063    27.1500  0.0  0.0  ?  ?  ?  ?  ?  .    751  HOH B    O     1
+ATOM   2314 H   H1   . HOH  B ?   751 .   -15.0319    10.3279    26.9305  0.0  0.0  ?  ?  ?  ?  ?  .    751  HOH B   H1     1
+ATOM   2315 H   H2   . HOH  B ?   751 .   -15.0992     9.3739    28.1041  0.0  0.0  ?  ?  ?  ?  ?  .    751  HOH B   H2     1
+ATOM   2316 O   O    . HOH  B ?   752 .     4.6879    15.3945    18.1416  0.0  0.0  ?  ?  ?  ?  ?  .    752  HOH B    O     1
+ATOM   2317 H   H1   . HOH  B ?   752 .     4.6242    15.3491    17.1876  0.0  0.0  ?  ?  ?  ?  ?  .    752  HOH B   H1     1
+ATOM   2318 H   H2   . HOH  B ?   752 .     4.3118    16.2453    18.3671  0.0  0.0  ?  ?  ?  ?  ?  .    752  HOH B   H2     1
+ATOM   2319 O   O    . HOH  B ?   753 .    -4.8430    11.9504     9.7762  0.0  0.0  ?  ?  ?  ?  ?  .    753  HOH B    O     1
+ATOM   2320 H   H1   . HOH  B ?   753 .    -4.2162    11.8350     9.0620  0.0  0.0  ?  ?  ?  ?  ?  .    753  HOH B   H1     1
+ATOM   2321 H   H2   . HOH  B ?   753 .    -5.1439    11.0642     9.9770  0.0  0.0  ?  ?  ?  ?  ?  .    753  HOH B   H2     1
+ATOM   2322 O   O    . HOH  B ?   754 .    -6.9138    16.4840    22.3582  0.0  0.0  ?  ?  ?  ?  ?  .    754  HOH B    O     1
+ATOM   2323 H   H1   . HOH  B ?   754 .    -5.9641    16.4630    22.4760  0.0  0.0  ?  ?  ?  ?  ?  .    754  HOH B   H1     1
+ATOM   2324 H   H2   . HOH  B ?   754 .    -7.1193    15.6589    21.9186  0.0  0.0  ?  ?  ?  ?  ?  .    754  HOH B   H2     1
+ATOM   2325 O   O    . HOH  B ?   755 .     4.1668    14.9614     8.0400  0.0  0.0  ?  ?  ?  ?  ?  .    755  HOH B    O     1
+ATOM   2326 H   H1   . HOH  B ?   755 .     3.8003    14.1075     7.8103  0.0  0.0  ?  ?  ?  ?  ?  .    755  HOH B   H1     1
+ATOM   2327 H   H2   . HOH  B ?   755 .     4.7203    15.1935     7.2943  0.0  0.0  ?  ?  ?  ?  ?  .    755  HOH B   H2     1
+ATOM   2328 O   O    . HOH  B ?   756 .     0.8507    15.8689    14.2021  0.0  0.0  ?  ?  ?  ?  ?  .    756  HOH B    O     1
+ATOM   2329 H   H1   . HOH  B ?   756 .     1.0192    16.2236    13.3291  0.0  0.0  ?  ?  ?  ?  ?  .    756  HOH B   H1     1
+ATOM   2330 H   H2   . HOH  B ?   756 .     0.3047    16.5295    14.6283  0.0  0.0  ?  ?  ?  ?  ?  .    756  HOH B   H2     1
+ATOM   2331 O   O    . HOH  B ?   757 .    -3.2904    15.3781    34.8926  0.0  0.0  ?  ?  ?  ?  ?  .    757  HOH B    O     1
+ATOM   2332 H   H1   . HOH  B ?   757 .    -4.0591    15.5759    35.4274  0.0  0.0  ?  ?  ?  ?  ?  .    757  HOH B   H1     1
+ATOM   2333 H   H2   . HOH  B ?   757 .    -3.6319    14.8602    34.1636  0.0  0.0  ?  ?  ?  ?  ?  .    757  HOH B   H2     1
+ATOM   2334 O   O    . HOH  B ?   758 .    -4.8946    -7.3257    22.9581  0.0  0.0  ?  ?  ?  ?  ?  .    758  HOH B    O     1
+ATOM   2335 H   H1   . HOH  B ?   758 .    -4.7785    -7.6739    23.8422  0.0  0.0  ?  ?  ?  ?  ?  .    758  HOH B   H1     1
+ATOM   2336 H   H2   . HOH  B ?   758 .    -5.4112    -6.5291    23.0798  0.0  0.0  ?  ?  ?  ?  ?  .    758  HOH B   H2     1
+ATOM   2337 O   O    . HOH  B ?   759 .   -16.7962    14.8088    18.9239  0.0  0.0  ?  ?  ?  ?  ?  .    759  HOH B    O     1
+ATOM   2338 H   H1   . HOH  B ?   759 .   -17.5740    14.3713    18.5776  0.0  0.0  ?  ?  ?  ?  ?  .    759  HOH B   H1     1
+ATOM   2339 H   H2   . HOH  B ?   759 .   -16.5276    15.4078    18.2272  0.0  0.0  ?  ?  ?  ?  ?  .    759  HOH B   H2     1
+ATOM   2340 O   O    . HOH  B ?   760 .     8.2630     7.8524     9.9803  0.0  0.0  ?  ?  ?  ?  ?  .    760  HOH B    O     1
+ATOM   2341 H   H1   . HOH  B ?   760 .     9.1004     7.3979     9.8886  0.0  0.0  ?  ?  ?  ?  ?  .    760  HOH B   H1     1
+ATOM   2342 H   H2   . HOH  B ?   760 .     7.8816     7.8323     9.1026  0.0  0.0  ?  ?  ?  ?  ?  .    760  HOH B   H2     1
+ATOM   2343 O   O    . HOH  B ?   761 .     7.3774     7.5067     7.4158  0.0  0.0  ?  ?  ?  ?  ?  .    761  HOH B    O     1
+ATOM   2344 H   H1   . HOH  B ?   761 .     7.9227     7.6099     6.6360  0.0  0.0  ?  ?  ?  ?  ?  .    761  HOH B   H1     1
+ATOM   2345 H   H2   . HOH  B ?   761 .     7.0486     6.6093     7.3617  0.0  0.0  ?  ?  ?  ?  ?  .    761  HOH B   H2     1
+ATOM   2346 O   O    . HOH  B ?   762 .   -20.1248    16.5378    11.7345  0.0  0.0  ?  ?  ?  ?  ?  .    762  HOH B    O     1
+ATOM   2347 H   H1   . HOH  B ?   762 .   -19.9108    15.8772    11.0756  0.0  0.0  ?  ?  ?  ?  ?  .    762  HOH B   H1     1
+ATOM   2348 H   H2   . HOH  B ?   762 .   -19.9544    17.3737    11.3003  0.0  0.0  ?  ?  ?  ?  ?  .    762  HOH B   H2     1
+ATOM   2349 O   O    . HOH  B ?   763 .     1.5139     9.4683    14.5649  0.0  0.0  ?  ?  ?  ?  ?  .    763  HOH B    O     1
+ATOM   2350 H   H1   . HOH  B ?   763 .     1.3102     8.5733    14.8361  0.0  0.0  ?  ?  ?  ?  ?  .    763  HOH B   H1     1
+ATOM   2351 H   H2   . HOH  B ?   763 .     2.1740     9.3670    13.8792  0.0  0.0  ?  ?  ?  ?  ?  .    763  HOH B   H2     1
+ATOM   2352 O   O    . HOH  B ?   764 .    -0.5563    13.5263    19.0816  0.0  0.0  ?  ?  ?  ?  ?  .    764  HOH B    O     1
+ATOM   2353 H   H1   . HOH  B ?   764 .    -0.3789    13.8121    18.1855  0.0  0.0  ?  ?  ?  ?  ?  .    764  HOH B   H1     1
+ATOM   2354 H   H2   . HOH  B ?   764 .    -0.1679    12.6532    19.1365  0.0  0.0  ?  ?  ?  ?  ?  .    764  HOH B   H2     1
+ATOM   2355 O   O    . HOH  B ?   765 .     7.2252    -9.6112    13.1505  0.0  0.0  ?  ?  ?  ?  ?  .    765  HOH B    O     1
+ATOM   2356 H   H1   . HOH  B ?   765 .     7.3094    -9.0322    12.3929  0.0  0.0  ?  ?  ?  ?  ?  .    765  HOH B   H1     1
+ATOM   2357 H   H2   . HOH  B ?   765 .     7.9295   -10.2505    13.0434  0.0  0.0  ?  ?  ?  ?  ?  .    765  HOH B   H2     1
+ATOM   2358 O   O    . HOH  B ?   766 .     8.0288    19.1050    16.9987  0.0  0.0  ?  ?  ?  ?  ?  .    766  HOH B    O     1
+ATOM   2359 H   H1   . HOH  B ?   766 .     7.4316    19.0402    17.7439  0.0  0.0  ?  ?  ?  ?  ?  .    766  HOH B   H1     1
+ATOM   2360 H   H2   . HOH  B ?   766 .     8.3965    18.2258    16.9086  0.0  0.0  ?  ?  ?  ?  ?  .    766  HOH B   H2     1
+ATOM   2361 O   O    . HOH  B ?   767 .   -10.2910    16.1096    24.5928  0.0  0.0  ?  ?  ?  ?  ?  .    767  HOH B    O     1
+ATOM   2362 H   H1   . HOH  B ?   767 .   -10.0190    15.4446    23.9603  0.0  0.0  ?  ?  ?  ?  ?  .    767  HOH B   H1     1
+ATOM   2363 H   H2   . HOH  B ?   767 .   -11.1796    15.8551    24.8414  0.0  0.0  ?  ?  ?  ?  ?  .    767  HOH B   H2     1
+ATOM   2364 O   O    . HOH  B ?   768 .   -19.8747    13.6034    25.4106  0.0  0.0  ?  ?  ?  ?  ?  .    768  HOH B    O     1
+ATOM   2365 H   H1   . HOH  B ?   768 .   -19.0198    13.2767    25.6908  0.0  0.0  ?  ?  ?  ?  ?  .    768  HOH B   H1     1
+ATOM   2366 H   H2   . HOH  B ?   768 .   -19.7065    14.5015    25.1251  0.0  0.0  ?  ?  ?  ?  ?  .    768  HOH B   H2     1
+ATOM   2367 O   O    . HOH  B ?   769 .    -7.4846     5.6579    35.4130  0.0  0.0  ?  ?  ?  ?  ?  .    769  HOH B    O     1
+ATOM   2368 H   H1   . HOH  B ?   769 .    -6.8210     6.3475    35.4267  0.0  0.0  ?  ?  ?  ?  ?  .    769  HOH B   H1     1
+ATOM   2369 H   H2   . HOH  B ?   769 .    -7.4425     5.3018    34.5255  0.0  0.0  ?  ?  ?  ?  ?  .    769  HOH B   H2     1
+ATOM   2370 O   O    . HOH  B ?   770 .     8.9345    -1.6544    10.9771  0.0  0.0  ?  ?  ?  ?  ?  .    770  HOH B    O     1
+ATOM   2371 H   H1   . HOH  B ?   770 .     8.5604    -1.7959    10.1075  0.0  0.0  ?  ?  ?  ?  ?  .    770  HOH B   H1     1
+ATOM   2372 H   H2   . HOH  B ?   770 .     9.5254    -2.3961    11.1077  0.0  0.0  ?  ?  ?  ?  ?  .    770  HOH B   H2     1
+ATOM   2373 O   O    . HOH  B ?   771 .     4.0772    18.0458    18.8051  0.0  0.0  ?  ?  ?  ?  ?  .    771  HOH B    O     1
+ATOM   2374 H   H1   . HOH  B ?   771 .     4.9773    18.2251    19.0769  0.0  0.0  ?  ?  ?  ?  ?  .    771  HOH B   H1     1
+ATOM   2375 H   H2   . HOH  B ?   771 .     3.8911    18.7078    18.1393  0.0  0.0  ?  ?  ?  ?  ?  .    771  HOH B   H2     1
+ATOM   2376 O   O    . HOH  B ?   772 .     6.4519     8.8231    23.7629  0.0  0.0  ?  ?  ?  ?  ?  .    772  HOH B    O     1
+ATOM   2377 H   H1   . HOH  B ?   772 .     6.0799     8.1388    23.2064  0.0  0.0  ?  ?  ?  ?  ?  .    772  HOH B   H1     1
+ATOM   2378 H   H2   . HOH  B ?   772 .     7.3919     8.7928    23.5847  0.0  0.0  ?  ?  ?  ?  ?  .    772  HOH B   H2     1
+ATOM   2379 O   O    . HOH  B ?   773 .   -20.2696    20.3008    15.8685  0.0  0.0  ?  ?  ?  ?  ?  .    773  HOH B    O     1
+ATOM   2380 H   H1   . HOH  B ?   773 .   -20.3272    20.1595    14.9235  0.0  0.0  ?  ?  ?  ?  ?  .    773  HOH B   H1     1
+ATOM   2381 H   H2   . HOH  B ?   773 .   -20.9552    20.9415    16.0575  0.0  0.0  ?  ?  ?  ?  ?  .    773  HOH B   H2     1
+ATOM   2382 O   O    . HOH  B ?   774 .   -19.6122   -10.6101    11.6031  0.0  0.0  ?  ?  ?  ?  ?  .    774  HOH B    O     1
+ATOM   2383 H   H1   . HOH  B ?   774 .   -18.6658   -10.4705    11.6332  0.0  0.0  ?  ?  ?  ?  ?  .    774  HOH B   H1     1
+ATOM   2384 H   H2   . HOH  B ?   774 .   -19.7164   -11.4552    11.1659  0.0  0.0  ?  ?  ?  ?  ?  .    774  HOH B   H2     1
+ATOM   2385 O   O    . HOH  B ?   775 .    -0.4496    14.5940    16.4484  0.0  0.0  ?  ?  ?  ?  ?  .    775  HOH B    O     1
+ATOM   2386 H   H1   . HOH  B ?   775 .     0.1645    14.6736    15.7186  0.0  0.0  ?  ?  ?  ?  ?  .    775  HOH B   H1     1
+ATOM   2387 H   H2   . HOH  B ?   775 .    -0.7817    15.4820    16.5805  0.0  0.0  ?  ?  ?  ?  ?  .    775  HOH B   H2     1
+ATOM   2388 O   O    . HOH  B ?   776 .     2.7913    17.6389    35.3160  0.0  0.0  ?  ?  ?  ?  ?  .    776  HOH B    O     1
+ATOM   2389 H   H1   . HOH  B ?   776 .     3.1935    17.1175    36.0106  0.0  0.0  ?  ?  ?  ?  ?  .    776  HOH B   H1     1
+ATOM   2390 H   H2   . HOH  B ?   776 .     2.9665    18.5463    35.5649  0.0  0.0  ?  ?  ?  ?  ?  .    776  HOH B   H2     1
+ATOM   2391 O   O    . HOH  B ?   777 .    -1.6580    -9.4762     7.8913  0.0  0.0  ?  ?  ?  ?  ?  .    777  HOH B    O     1
+ATOM   2392 H   H1   . HOH  B ?   777 .    -2.2673    -8.8374     8.2613  0.0  0.0  ?  ?  ?  ?  ?  .    777  HOH B   H1     1
+ATOM   2393 H   H2   . HOH  B ?   777 .    -2.1385   -10.3039     7.9081  0.0  0.0  ?  ?  ?  ?  ?  .    777  HOH B   H2     1
+ATOM   2394 O   O    . HOH  B ?   778 .     1.5329     9.8560     8.9034  0.0  0.0  ?  ?  ?  ?  ?  .    778  HOH B    O     1
+ATOM   2395 H   H1   . HOH  B ?   778 .     2.3415     9.8861     9.4147  0.0  0.0  ?  ?  ?  ?  ?  .    778  HOH B   H1     1
+ATOM   2396 H   H2   . HOH  B ?   778 .     1.1361    10.7177     9.0307  0.0  0.0  ?  ?  ?  ?  ?  .    778  HOH B   H2     1
+ATOM   2397 O   O    . HOH  B ?   779 .     5.0277     6.9634    22.2480  0.0  0.0  ?  ?  ?  ?  ?  .    779  HOH B    O     1
+ATOM   2398 H   H1   . HOH  B ?   779 .     4.9246     6.0535    22.5266  0.0  0.0  ?  ?  ?  ?  ?  .    779  HOH B   H1     1
+ATOM   2399 H   H2   . HOH  B ?   779 .     4.1651     7.3553    22.3843  0.0  0.0  ?  ?  ?  ?  ?  .    779  HOH B   H2     1
+ATOM   2400 O   O    . HOH  B ?   780 .     5.3085    12.3090    16.6046  0.0  0.0  ?  ?  ?  ?  ?  .    780  HOH B    O     1
+ATOM   2401 H   H1   . HOH  B ?   780 .     4.4219    11.9682    16.4859  0.0  0.0  ?  ?  ?  ?  ?  .    780  HOH B   H1     1
+ATOM   2402 H   H2   . HOH  B ?   780 .     5.2775    13.1919    16.2362  0.0  0.0  ?  ?  ?  ?  ?  .    780  HOH B   H2     1
+ATOM   2403 O   O    . HOH  B ?   781 .   -11.8414    -8.1821    35.6179  0.0  0.0  ?  ?  ?  ?  ?  .    781  HOH B    O     1
+ATOM   2404 H   H1   . HOH  B ?   781 .   -12.0582    -8.0062    36.5335  0.0  0.0  ?  ?  ?  ?  ?  .    781  HOH B   H1     1
+ATOM   2405 H   H2   . HOH  B ?   781 .   -12.1324    -9.0821    35.4710  0.0  0.0  ?  ?  ?  ?  ?  .    781  HOH B   H2     1
+ATOM   2406 O   O    . HOH  B ?   782 .   -19.7528    10.8331    15.0607  0.0  0.0  ?  ?  ?  ?  ?  .    782  HOH B    O     1
+ATOM   2407 H   H1   . HOH  B ?   782 .   -20.4600    11.3551    14.6817  0.0  0.0  ?  ?  ?  ?  ?  .    782  HOH B   H1     1
+ATOM   2408 H   H2   . HOH  B ?   782 .   -19.9025    10.8757    16.0051  0.0  0.0  ?  ?  ?  ?  ?  .    782  HOH B   H2     1
+ATOM   2409 O   O    . HOH  B ?   783 .     0.4380    -8.2031    34.5071  0.0  0.0  ?  ?  ?  ?  ?  .    783  HOH B    O     1
+ATOM   2410 H   H1   . HOH  B ?   783 .     0.7296    -8.5598    35.3461  0.0  0.0  ?  ?  ?  ?  ?  .    783  HOH B   H1     1
+ATOM   2411 H   H2   . HOH  B ?   783 .     1.1328    -7.5973    34.2494  0.0  0.0  ?  ?  ?  ?  ?  .    783  HOH B   H2     1
+ATOM   2412 O   O    . HOH  B ?   784 .    -1.0439    13.8961    25.3217  0.0  0.0  ?  ?  ?  ?  ?  .    784  HOH B    O     1
+ATOM   2413 H   H1   . HOH  B ?   784 .    -1.5488    14.3727    25.9806  0.0  0.0  ?  ?  ?  ?  ?  .    784  HOH B   H1     1
+ATOM   2414 H   H2   . HOH  B ?   784 .    -1.6134    13.1725    25.0602  0.0  0.0  ?  ?  ?  ?  ?  .    784  HOH B   H2     1
+ATOM   2415 O   O    . HOH  B ?   785 .     4.0041    15.0498    31.7861  0.0  0.0  ?  ?  ?  ?  ?  .    785  HOH B    O     1
+ATOM   2416 H   H1   . HOH  B ?   785 .     4.8436    14.6094    31.9186  0.0  0.0  ?  ?  ?  ?  ?  .    785  HOH B   H1     1
+ATOM   2417 H   H2   . HOH  B ?   785 .     3.6843    14.7104    30.9502  0.0  0.0  ?  ?  ?  ?  ?  .    785  HOH B   H2     1
+ATOM   2418 O   O    . HOH  B ?   786 .    -0.4332    16.0243    30.2309  0.0  0.0  ?  ?  ?  ?  ?  .    786  HOH B    O     1
+ATOM   2419 H   H1   . HOH  B ?   786 .    -0.2938    16.0957    29.2866  0.0  0.0  ?  ?  ?  ?  ?  .    786  HOH B   H1     1
+ATOM   2420 H   H2   . HOH  B ?   786 .     0.0007    16.7952    30.5965  0.0  0.0  ?  ?  ?  ?  ?  .    786  HOH B   H2     1
+ATOM   2421 O   O    . HOH  B ?   787 .     5.4689    17.5661    10.8747  0.0  0.0  ?  ?  ?  ?  ?  .    787  HOH B    O     1
+ATOM   2422 H   H1   . HOH  B ?   787 .     5.8753    17.7714    11.7167  0.0  0.0  ?  ?  ?  ?  ?  .    787  HOH B   H1     1
+ATOM   2423 H   H2   . HOH  B ?   787 .     6.2044    17.3662    10.2956  0.0  0.0  ?  ?  ?  ?  ?  .    787  HOH B   H2     1
+ATOM   2424 O   O    . HOH  B ?   788 .     1.8943    16.0442     9.2157  0.0  0.0  ?  ?  ?  ?  ?  .    788  HOH B    O     1
+ATOM   2425 H   H1   . HOH  B ?   788 .     2.7697    15.8464     8.8830  0.0  0.0  ?  ?  ?  ?  ?  .    788  HOH B   H1     1
+ATOM   2426 H   H2   . HOH  B ?   788 .     1.3301    15.3831     8.8146  0.0  0.0  ?  ?  ?  ?  ?  .    788  HOH B   H2     1
+ATOM   2427 O   O    . HOH  B ?   789 .    -2.8506     8.7576    10.7977  0.0  0.0  ?  ?  ?  ?  ?  .    789  HOH B    O     1
+ATOM   2428 H   H1   . HOH  B ?   789 .    -3.6957     8.3409    10.9662  0.0  0.0  ?  ?  ?  ?  ?  .    789  HOH B   H1     1
+ATOM   2429 H   H2   . HOH  B ?   789 .    -2.8441     8.9140     9.8534  0.0  0.0  ?  ?  ?  ?  ?  .    789  HOH B   H2     1
+ATOM   2430 O   O    . HOH  B ?   790 .     8.0385    11.4595    26.2316  0.0  0.0  ?  ?  ?  ?  ?  .    790  HOH B    O     1
+ATOM   2431 H   H1   . HOH  B ?   790 .     8.8590    11.8011    25.8761  0.0  0.0  ?  ?  ?  ?  ?  .    790  HOH B   H1     1
+ATOM   2432 H   H2   . HOH  B ?   790 .     7.3721    12.0796    25.9357  0.0  0.0  ?  ?  ?  ?  ?  .    790  HOH B   H2     1
+ATOM   2433 O   O    . HOH  B ?   791 .    -0.9560    10.6828    27.6772  0.0  0.0  ?  ?  ?  ?  ?  .    791  HOH B    O     1
+ATOM   2434 H   H1   . HOH  B ?   791 .    -1.6097    10.4235    28.3267  0.0  0.0  ?  ?  ?  ?  ?  .    791  HOH B   H1     1
+ATOM   2435 H   H2   . HOH  B ?   791 .    -1.4648    10.8842    26.8919  0.0  0.0  ?  ?  ?  ?  ?  .    791  HOH B   H2     1
+ATOM   2436 O   O    . HOH  B ?   792 .     9.2052     8.0436    35.4160  0.0  0.0  ?  ?  ?  ?  ?  .    792  HOH B    O     1
+ATOM   2437 H   H1   . HOH  B ?   792 .     8.6553     7.7002    34.7118  0.0  0.0  ?  ?  ?  ?  ?  .    792  HOH B   H1     1
+ATOM   2438 H   H2   . HOH  B ?   792 .     9.8543     7.3571    35.5699  0.0  0.0  ?  ?  ?  ?  ?  .    792  HOH B   H2     1
+ATOM   2439 O   O    . HOH  B ?   793 .     2.3253    11.8051    31.4973  0.0  0.0  ?  ?  ?  ?  ?  .    793  HOH B    O     1
+ATOM   2440 H   H1   . HOH  B ?   793 .     2.9729    12.2474    30.9485  0.0  0.0  ?  ?  ?  ?  ?  .    793  HOH B   H1     1
+ATOM   2441 H   H2   . HOH  B ?   793 .     1.5629    12.3838    31.4826  0.0  0.0  ?  ?  ?  ?  ?  .    793  HOH B   H2     1
+ATOM   2442 O   O    . HOH  B ?   794 .     9.4980    10.0747    15.7017  0.0  0.0  ?  ?  ?  ?  ?  .    794  HOH B    O     1
+ATOM   2443 H   H1   . HOH  B ?   794 .     9.8887    10.9186    15.4745  0.0  0.0  ?  ?  ?  ?  ?  .    794  HOH B   H1     1
+ATOM   2444 H   H2   . HOH  B ?   794 .     8.5774    10.1622    15.4547  0.0  0.0  ?  ?  ?  ?  ?  .    794  HOH B   H2     1
+ATOM   2445 O   O    . HOH  B ?   795 .     8.7455   -10.2571    29.9107  0.0  0.0  ?  ?  ?  ?  ?  .    795  HOH B    O     1
+ATOM   2446 H   H1   . HOH  B ?   795 .     9.2132   -10.9850    30.3201  0.0  0.0  ?  ?  ?  ?  ?  .    795  HOH B   H1     1
+ATOM   2447 H   H2   . HOH  B ?   795 .     7.8726   -10.2820    30.3027  0.0  0.0  ?  ?  ?  ?  ?  .    795  HOH B   H2     1
+ATOM   2448 O   O    . HOH  B ?   796 .    -5.2778    12.8817    35.4981  0.0  0.0  ?  ?  ?  ?  ?  .    796  HOH B    O     1
+ATOM   2449 H   H1   . HOH  B ?   796 .    -6.1377    13.2598    35.6823  0.0  0.0  ?  ?  ?  ?  ?  .    796  HOH B   H1     1
+ATOM   2450 H   H2   . HOH  B ?   796 .    -5.0628    13.1917    34.6184  0.0  0.0  ?  ?  ?  ?  ?  .    796  HOH B   H2     1
+ATOM   2451 O   O    . HOH  B ?   797 .   -17.9554     9.0182    32.6968  0.0  0.0  ?  ?  ?  ?  ?  .    797  HOH B    O     1
+ATOM   2452 H   H1   . HOH  B ?   797 .   -17.8562     8.0718    32.5933  0.0  0.0  ?  ?  ?  ?  ?  .    797  HOH B   H1     1
+ATOM   2453 H   H2   . HOH  B ?   797 .   -17.9078     9.3635    31.8053  0.0  0.0  ?  ?  ?  ?  ?  .    797  HOH B   H2     1
+ATOM   2454 O   O    . HOH  B ?   798 .     6.4985    -0.3029    36.1790  0.0  0.0  ?  ?  ?  ?  ?  .    798  HOH B    O     1
+ATOM   2455 H   H1   . HOH  B ?   798 .     7.0451    -0.0024    36.9050  0.0  0.0  ?  ?  ?  ?  ?  .    798  HOH B   H1     1
+ATOM   2456 H   H2   . HOH  B ?   798 .     7.0846    -0.8359    35.6418  0.0  0.0  ?  ?  ?  ?  ?  .    798  HOH B   H2     1
+ATOM   2457 O   O    . HOH  B ?   799 .     8.2282    14.9589    33.2067  0.0  0.0  ?  ?  ?  ?  ?  .    799  HOH B    O     1
+ATOM   2458 H   H1   . HOH  B ?   799 .     7.9062    15.2334    34.0653  0.0  0.0  ?  ?  ?  ?  ?  .    799  HOH B   H1     1
+ATOM   2459 H   H2   . HOH  B ?   799 .     7.5420    14.3854    32.8652  0.0  0.0  ?  ?  ?  ?  ?  .    799  HOH B   H2     1
+ATOM   2460 O   O    . HOH  B ?   800 .     6.2421    13.5236    31.9296  0.0  0.0  ?  ?  ?  ?  ?  .    800  HOH B    O     1
+ATOM   2461 H   H1   . HOH  B ?   800 .     6.4272    13.5850    30.9925  0.0  0.0  ?  ?  ?  ?  ?  .    800  HOH B   H1     1
+ATOM   2462 H   H2   . HOH  B ?   800 .     6.1003    12.5899    32.0855  0.0  0.0  ?  ?  ?  ?  ?  .    800  HOH B   H2     1
+ATOM   2463 O   O    . HOH  B ?   801 .     5.5809     7.4484    31.9713  0.0  0.0  ?  ?  ?  ?  ?  .    801  HOH B    O     1
+ATOM   2464 H   H1   . HOH  B ?   801 .     5.5909     7.9459    31.1536  0.0  0.0  ?  ?  ?  ?  ?  .    801  HOH B   H1     1
+ATOM   2465 H   H2   . HOH  B ?   801 .     4.6633     7.4527    32.2437  0.0  0.0  ?  ?  ?  ?  ?  .    801  HOH B   H2     1
+ATOM   2466 O   O    . HOH  B ?   802 .     6.1754    -5.9562    36.5009  0.0  0.0  ?  ?  ?  ?  ?  .    802  HOH B    O     1
+ATOM   2467 H   H1   . HOH  B ?   802 .     5.3119    -6.2405    36.2011  0.0  0.0  ?  ?  ?  ?  ?  .    802  HOH B   H1     1
+ATOM   2468 H   H2   . HOH  B ?   802 .     6.7306    -6.0145    35.7233  0.0  0.0  ?  ?  ?  ?  ?  .    802  HOH B   H2     1
+ATOM   2469 O   O    . HOH  B ?   803 .   -17.4601    14.4062    30.5634  0.0  0.0  ?  ?  ?  ?  ?  .    803  HOH B    O     1
+ATOM   2470 H   H1   . HOH  B ?   803 .   -16.5467    14.5658    30.3260  0.0  0.0  ?  ?  ?  ?  ?  .    803  HOH B   H1     1
+ATOM   2471 H   H2   . HOH  B ?   803 .   -17.5071    14.6215    31.4949  0.0  0.0  ?  ?  ?  ?  ?  .    803  HOH B   H2     1
+ATOM   2472 O   O    . HOH  B ?   804 .     3.6672    10.2607    33.3330  0.0  0.0  ?  ?  ?  ?  ?  .    804  HOH B    O     1
+ATOM   2473 H   H1   . HOH  B ?   804 .     4.5271    10.4316    32.9489  0.0  0.0  ?  ?  ?  ?  ?  .    804  HOH B   H1     1
+ATOM   2474 H   H2   . HOH  B ?   804 .     3.0687    10.8231    32.8413  0.0  0.0  ?  ?  ?  ?  ?  .    804  HOH B   H2     1
+ATOM   2475 O   O    . HOH  B ?   805 .     7.3097     4.6410    27.2151  0.0  0.0  ?  ?  ?  ?  ?  .    805  HOH B    O     1
+ATOM   2476 H   H1   . HOH  B ?   805 .     6.8251     5.4324    26.9804  0.0  0.0  ?  ?  ?  ?  ?  .    805  HOH B   H1     1
+ATOM   2477 H   H2   . HOH  B ?   805 .     6.6412     4.0374    27.5391  0.0  0.0  ?  ?  ?  ?  ?  .    805  HOH B   H2     1
+ATOM   2478 O   O    . HOH  B ?   806 .     6.5326     5.8909    35.9206  0.0  0.0  ?  ?  ?  ?  ?  .    806  HOH B    O     1
+ATOM   2479 H   H1   . HOH  B ?   806 .     7.2304     5.2773    36.1503  0.0  0.0  ?  ?  ?  ?  ?  .    806  HOH B   H1     1
+ATOM   2480 H   H2   . HOH  B ?   806 .     6.7842     6.2299    35.0615  0.0  0.0  ?  ?  ?  ?  ?  .    806  HOH B   H2     1
+ATOM   2481 O   O    . HOH  B ?   807 .     9.4758    16.2361    28.7909  0.0  0.0  ?  ?  ?  ?  ?  .    807  HOH B    O     1
+ATOM   2482 H   H1   . HOH  B ?   807 .     9.1961    16.5015    29.6670  0.0  0.0  ?  ?  ?  ?  ?  .    807  HOH B   H1     1
+ATOM   2483 H   H2   . HOH  B ?   807 .     9.6302    15.2942    28.8633  0.0  0.0  ?  ?  ?  ?  ?  .    807  HOH B   H2     1
+ATOM   2484 O   O    . HOH  B ?   808 .     6.6298    12.3124    35.1403  0.0  0.0  ?  ?  ?  ?  ?  .    808  HOH B    O     1
+ATOM   2485 H   H1   . HOH  B ?   808 .     7.2437    12.8871    35.5976  0.0  0.0  ?  ?  ?  ?  ?  .    808  HOH B   H1     1
+ATOM   2486 H   H2   . HOH  B ?   808 .     7.1583    11.8839    34.4671  0.0  0.0  ?  ?  ?  ?  ?  .    808  HOH B   H2     1
+ATOM   2487 O   O    . HOH  B ?   809 .     7.6316     6.7410    33.5474  0.0  0.0  ?  ?  ?  ?  ?  .    809  HOH B    O     1
+ATOM   2488 H   H1   . HOH  B ?   809 .     6.9057     7.0490    33.0048  0.0  0.0  ?  ?  ?  ?  ?  .    809  HOH B   H1     1
+ATOM   2489 H   H2   . HOH  B ?   809 .     8.1206     6.1461    32.9790  0.0  0.0  ?  ?  ?  ?  ?  .    809  HOH B   H2     1
+ATOM   2490 O   O    . HOH  B ?   810 .     0.6986     9.5527    31.1838  0.0  0.0  ?  ?  ?  ?  ?  .    810  HOH B    O     1
+ATOM   2491 H   H1   . HOH  B ?   810 .     1.3441    10.2247    31.4026  0.0  0.0  ?  ?  ?  ?  ?  .    810  HOH B   H1     1
+ATOM   2492 H   H2   . HOH  B ?   810 .     0.9275     9.2802    30.2953  0.0  0.0  ?  ?  ?  ?  ?  .    810  HOH B   H2     1
+ATOM   2493 O   O    . HOH  B ?   811 .     5.2669   -10.4443    33.6246  0.0  0.0  ?  ?  ?  ?  ?  .    811  HOH B    O     1
+ATOM   2494 H   H1   . HOH  B ?   811 .     4.8904   -11.2889    33.3774  0.0  0.0  ?  ?  ?  ?  ?  .    811  HOH B   H1     1
+ATOM   2495 H   H2   . HOH  B ?   811 .     6.0307   -10.6684    34.1561  0.0  0.0  ?  ?  ?  ?  ?  .    811  HOH B   H2     1
+ATOM   2496 O   O    . HOH  B ?   812 .     2.9914     1.5513    36.3772  0.0  0.0  ?  ?  ?  ?  ?  .    812  HOH B    O     1
+ATOM   2497 H   H1   . HOH  B ?   812 .     2.3465     2.2225    36.6003  0.0  0.0  ?  ?  ?  ?  ?  .    812  HOH B   H1     1
+ATOM   2498 H   H2   . HOH  B ?   812 .     2.5041     0.7282    36.4152  0.0  0.0  ?  ?  ?  ?  ?  .    812  HOH B   H2     1
+ATOM   2499 O   O    . HOH  B ?   813 .   -16.7011    -8.0874     8.4690  0.0  0.0  ?  ?  ?  ?  ?  .    813  HOH B    O     1
+ATOM   2500 H   H1   . HOH  B ?   813 .   -16.8419    -8.9853     8.1688  0.0  0.0  ?  ?  ?  ?  ?  .    813  HOH B   H1     1
+ATOM   2501 H   H2   . HOH  B ?   813 .   -17.5455    -7.8207     8.8325  0.0  0.0  ?  ?  ?  ?  ?  .    813  HOH B   H2     1
+ATOM   2502 O   O    . HOH  B ?   814 .     8.4235    11.1059    33.3105  0.0  0.0  ?  ?  ?  ?  ?  .    814  HOH B    O     1
+ATOM   2503 H   H1   . HOH  B ?   814 .     9.1057    10.9329    33.9593  0.0  0.0  ?  ?  ?  ?  ?  .    814  HOH B   H1     1
+ATOM   2504 H   H2   . HOH  B ?   814 .     8.8866    11.1182    32.4728  0.0  0.0  ?  ?  ?  ?  ?  .    814  HOH B   H2     1
+ATOM   2505 O   O    . HOH  B ?   815 .     5.9985    10.7813    32.0924  0.0  0.0  ?  ?  ?  ?  ?  .    815  HOH B    O     1
+ATOM   2506 H   H1   . HOH  B ?   815 .     6.8582    10.7022    32.5058  0.0  0.0  ?  ?  ?  ?  ?  .    815  HOH B   H1     1
+ATOM   2507 H   H2   . HOH  B ?   815 .     6.0069    10.1268    31.3939  0.0  0.0  ?  ?  ?  ?  ?  .    815  HOH B   H2     1
+ATOM   2508 O   O    . HOH  B ?   816 .     4.1487    17.5964    32.9120  0.0  0.0  ?  ?  ?  ?  ?  .    816  HOH B    O     1
+ATOM   2509 H   H1   . HOH  B ?   816 .     3.6362    17.4654    33.7097  0.0  0.0  ?  ?  ?  ?  ?  .    816  HOH B   H1     1
+ATOM   2510 H   H2   . HOH  B ?   816 .     4.1417    16.7426    32.4793  0.0  0.0  ?  ?  ?  ?  ?  .    816  HOH B   H2     1
+ATOM   2511 O   O    . HOH  B ?   817 .    -1.0422    11.3378    32.6016  0.0  0.0  ?  ?  ?  ?  ?  .    817  HOH B    O     1
+ATOM   2512 H   H1   . HOH  B ?   817 .    -0.5873    10.6200    32.1612  0.0  0.0  ?  ?  ?  ?  ?  .    817  HOH B   H1     1
+ATOM   2513 H   H2   . HOH  B ?   817 .    -0.4772    11.5624    33.3409  0.0  0.0  ?  ?  ?  ?  ?  .    817  HOH B   H2     1
+ATOM   2514 O   O    . HOH  B ?   818 .     1.4522    -8.0396    26.6366  0.0  0.0  ?  ?  ?  ?  ?  .    818  HOH B    O     1
+ATOM   2515 H   H1   . HOH  B ?   818 .     1.2919    -7.9747    25.6952  0.0  0.0  ?  ?  ?  ?  ?  .    818  HOH B   H1     1
+ATOM   2516 H   H2   . HOH  B ?   818 .     2.4045    -8.0972    26.7145  0.0  0.0  ?  ?  ?  ?  ?  .    818  HOH B   H2     1
+ATOM   2517 O   O    . HOH  B ?   819 .     8.6059    16.8435    31.2967  0.0  0.0  ?  ?  ?  ?  ?  .    819  HOH B    O     1
+ATOM   2518 H   H1   . HOH  B ?   819 .     9.1948    17.3934    31.8136  0.0  0.0  ?  ?  ?  ?  ?  .    819  HOH B   H1     1
+ATOM   2519 H   H2   . HOH  B ?   819 .     8.3757    16.1221    31.8822  0.0  0.0  ?  ?  ?  ?  ?  .    819  HOH B   H2     1
+ATOM   2520 O   O    . HOH  B ?   820 .    -3.3697    -9.8786    32.8443  0.0  0.0  ?  ?  ?  ?  ?  .    820  HOH B    O     1
+ATOM   2521 H   H1   . HOH  B ?   820 .    -2.8104   -10.5476    33.2390  0.0  0.0  ?  ?  ?  ?  ?  .    820  HOH B   H1     1
+ATOM   2522 H   H2   . HOH  B ?   820 .    -3.1170    -9.0657    33.2820  0.0  0.0  ?  ?  ?  ?  ?  .    820  HOH B   H2     1
+ATOM   2523 O   O    . HOH  B ?   821 .     5.0663    14.8442    10.6347  0.0  0.0  ?  ?  ?  ?  ?  .    821  HOH B    O     1
+ATOM   2524 H   H1   . HOH  B ?   821 .     5.0751    15.7768    10.8499  0.0  0.0  ?  ?  ?  ?  ?  .    821  HOH B   H1     1
+ATOM   2525 H   H2   . HOH  B ?   821 .     4.7587    14.8097     9.7289  0.0  0.0  ?  ?  ?  ?  ?  .    821  HOH B   H2     1
+ATOM   2526 O   O    . HOH  B ?   822 .    -3.9565    17.4034    31.0159  0.0  0.0  ?  ?  ?  ?  ?  .    822  HOH B    O     1
+ATOM   2527 H   H1   . HOH  B ?   822 .    -3.8323    17.8244    31.8666  0.0  0.0  ?  ?  ?  ?  ?  .    822  HOH B   H1     1
+ATOM   2528 H   H2   . HOH  B ?   822 .    -3.5891    16.5265    31.1263  0.0  0.0  ?  ?  ?  ?  ?  .    822  HOH B   H2     1
+ATOM   2529 O   O    . HOH  B ?   823 .     3.3409    13.5687    29.5095  0.0  0.0  ?  ?  ?  ?  ?  .    823  HOH B    O     1
+ATOM   2530 H   H1   . HOH  B ?   823 .     2.5197    13.2716    29.1176  0.0  0.0  ?  ?  ?  ?  ?  .    823  HOH B   H1     1
+ATOM   2531 H   H2   . HOH  B ?   823 .     3.8589    13.8861    28.7698  0.0  0.0  ?  ?  ?  ?  ?  .    823  HOH B   H2     1
+ATOM   2532 O   O    . HOH  B ?   824 .     0.9119    12.4998    28.5523  0.0  0.0  ?  ?  ?  ?  ?  .    824  HOH B    O     1
+ATOM   2533 H   H1   . HOH  B ?   824 .     0.2154    11.9369    28.2144  0.0  0.0  ?  ?  ?  ?  ?  .    824  HOH B   H1     1
+ATOM   2534 H   H2   . HOH  B ?   824 .     0.5819    12.8097    29.3957  0.0  0.0  ?  ?  ?  ?  ?  .    824  HOH B   H2     1
+ATOM   2535 O   O    . HOH  B ?   825 .   -16.7786    18.2211    31.2286  0.0  0.0  ?  ?  ?  ?  ?  .    825  HOH B    O     1
+ATOM   2536 H   H1   . HOH  B ?   825 .   -17.5006    17.8886    30.6954  0.0  0.0  ?  ?  ?  ?  ?  .    825  HOH B   H1     1
+ATOM   2537 H   H2   . HOH  B ?   825 .   -16.4229    18.9515    30.7223  0.0  0.0  ?  ?  ?  ?  ?  .    825  HOH B   H2     1
+ATOM   2538 O   O    . HOH  B ?   826 .     3.8419    -2.0539    27.0780  0.0  0.0  ?  ?  ?  ?  ?  .    826  HOH B    O     1
+ATOM   2539 H   H1   . HOH  B ?   826 .     4.7754    -2.0761    27.2884  0.0  0.0  ?  ?  ?  ?  ?  .    826  HOH B   H1     1
+ATOM   2540 H   H2   . HOH  B ?   826 .     3.4687    -1.4366    27.7073  0.0  0.0  ?  ?  ?  ?  ?  .    826  HOH B   H2     1
+ATOM   2541 O   O    . HOH  B ?   827 .   -17.4573     9.4405     7.8281  0.0  0.0  ?  ?  ?  ?  ?  .    827  HOH B    O     1
+ATOM   2542 H   H1   . HOH  B ?   827 .   -17.8615     9.5209     8.6921  0.0  0.0  ?  ?  ?  ?  ?  .    827  HOH B   H1     1
+ATOM   2543 H   H2   . HOH  B ?   827 .   -18.1677     9.6226     7.2130  0.0  0.0  ?  ?  ?  ?  ?  .    827  HOH B   H2     1
+ATOM   2544 O   O    . HOH  B ?   828 .    -2.4838    15.3001    27.1204  0.0  0.0  ?  ?  ?  ?  ?  .    828  HOH B    O     1
+ATOM   2545 H   H1   . HOH  B ?   828 .    -1.7500    15.8512    27.3926  0.0  0.0  ?  ?  ?  ?  ?  .    828  HOH B   H1     1
+ATOM   2546 H   H2   . HOH  B ?   828 .    -3.2628    15.7978    27.3686  0.0  0.0  ?  ?  ?  ?  ?  .    828  HOH B   H2     1
+ATOM   2547 O   O    . HOH  B ?   829 .     3.6087    -9.7132    30.1496  0.0  0.0  ?  ?  ?  ?  ?  .    829  HOH B    O     1
+ATOM   2548 H   H1   . HOH  B ?   829 .     2.7118    -9.3801    30.1786  0.0  0.0  ?  ?  ?  ?  ?  .    829  HOH B   H1     1
+ATOM   2549 H   H2   . HOH  B ?   829 .     3.6761   -10.1470    29.2990  0.0  0.0  ?  ?  ?  ?  ?  .    829  HOH B   H2     1
+ATOM   2550 O   O    . HOH  B ?   830 .     8.6978     4.3604    36.3781  0.0  0.0  ?  ?  ?  ?  ?  .    830  HOH B    O     1
+ATOM   2551 H   H1   . HOH  B ?   830 .     9.5273     4.8221    36.2556  0.0  0.0  ?  ?  ?  ?  ?  .    830  HOH B   H1     1
+ATOM   2552 H   H2   . HOH  B ?   830 .     8.8759     3.4658    36.0880  0.0  0.0  ?  ?  ?  ?  ?  .    830  HOH B   H2     1
+ATOM   2553 O   O    . HOH  B ?   831 .     3.4437     9.2775    12.7112  0.0  0.0  ?  ?  ?  ?  ?  .    831  HOH B    O     1
+ATOM   2554 H   H1   . HOH  B ?   831 .     4.2538     8.9767    13.1229  0.0  0.0  ?  ?  ?  ?  ?  .    831  HOH B   H1     1
+ATOM   2555 H   H2   . HOH  B ?   831 .     3.6709     9.3901    11.7882  0.0  0.0  ?  ?  ?  ?  ?  .    831  HOH B   H2     1
+ATOM   2556 O   O    . HOH  B ?   832 .     1.1288    10.7308    22.1070  0.0  0.0  ?  ?  ?  ?  ?  .    832  HOH B    O     1
+ATOM   2557 H   H1   . HOH  B ?   832 .     0.7500    10.8878    22.9719  0.0  0.0  ?  ?  ?  ?  ?  .    832  HOH B   H1     1
+ATOM   2558 H   H2   . HOH  B ?   832 .     1.6571    11.5095    21.9314  0.0  0.0  ?  ?  ?  ?  ?  .    832  HOH B   H2     1
+ATOM   2559 O   O    . HOH  B ?   833 .     7.7945    -4.8294    27.6667  0.0  0.0  ?  ?  ?  ?  ?  .    833  HOH B    O     1
+ATOM   2560 H   H1   . HOH  B ?   833 .     7.7252    -5.3562    26.8705  0.0  0.0  ?  ?  ?  ?  ?  .    833  HOH B   H1     1
+ATOM   2561 H   H2   . HOH  B ?   833 .     7.8183    -5.4703    28.3772  0.0  0.0  ?  ?  ?  ?  ?  .    833  HOH B   H2     1
+ATOM   2562 O   O    . HOH  B ?   834 .   -15.0953     9.0724    30.0085  0.0  0.0  ?  ?  ?  ?  ?  .    834  HOH B    O     1
+ATOM   2563 H   H1   . HOH  B ?   834 .   -14.7120     9.4076    30.8190  0.0  0.0  ?  ?  ?  ?  ?  .    834  HOH B   H1     1
+ATOM   2564 H   H2   . HOH  B ?   834 .   -16.0307     9.2583    30.0906  0.0  0.0  ?  ?  ?  ?  ?  .    834  HOH B   H2     1
+ATOM   2565 O   O    . HOH  B ?   835 .     3.9981    16.1994    37.2297  0.0  0.0  ?  ?  ?  ?  ?  .    835  HOH B    O     1
+ATOM   2566 H   H1   . HOH  B ?   835 .     4.2892    15.4120    36.7699  0.0  0.0  ?  ?  ?  ?  ?  .    835  HOH B   H1     1
+ATOM   2567 H   H2   . HOH  B ?   835 .     4.7845    16.5272    37.6660  0.0  0.0  ?  ?  ?  ?  ?  .    835  HOH B   H2     1
+ATOM   2568 O   O    . HOH  B ?   836 .     2.3303   -10.0115     5.9980  0.0  0.0  ?  ?  ?  ?  ?  .    836  HOH B    O     1
+ATOM   2569 H   H1   . HOH  B ?   836 .     3.2006   -10.4062     6.0520  0.0  0.0  ?  ?  ?  ?  ?  .    836  HOH B   H1     1
+ATOM   2570 H   H2   . HOH  B ?   836 .     2.4897    -9.1208     5.6859  0.0  0.0  ?  ?  ?  ?  ?  .    836  HOH B   H2     1
+ATOM   2571 O   O    . HOH  B ?   837 .   -19.1792    -7.2044    27.3605  0.0  0.0  ?  ?  ?  ?  ?  .    837  HOH B    O     1
+ATOM   2572 H   H1   . HOH  B ?   837 .   -18.7962    -7.1647    26.4841  0.0  0.0  ?  ?  ?  ?  ?  .    837  HOH B   H1     1
+ATOM   2573 H   H2   . HOH  B ?   837 .   -19.6337    -8.0465    27.3857  0.0  0.0  ?  ?  ?  ?  ?  .    837  HOH B   H2     1
+ATOM   2574 O   O    . HOH  B ?   838 .    -5.1579    18.0107    25.1981  0.0  0.0  ?  ?  ?  ?  ?  .    838  HOH B    O     1
+ATOM   2575 H   H1   . HOH  B ?   838 .    -6.0856    17.8537    25.0223  0.0  0.0  ?  ?  ?  ?  ?  .    838  HOH B   H1     1
+ATOM   2576 H   H2   . HOH  B ?   838 .    -4.9958    17.5776    26.0362  0.0  0.0  ?  ?  ?  ?  ?  .    838  HOH B   H2     1
+ATOM   2577 O   O    . HOH  B ?   839 .     0.1439    13.3896    30.9946  0.0  0.0  ?  ?  ?  ?  ?  .    839  HOH B    O     1
+ATOM   2578 H   H1   . HOH  B ?   839 .    -0.0697    14.3204    30.9288  0.0  0.0  ?  ?  ?  ?  ?  .    839  HOH B   H1     1
+ATOM   2579 H   H2   . HOH  B ?   839 .    -0.5499    13.0223    31.5422  0.0  0.0  ?  ?  ?  ?  ?  .    839  HOH B   H2     1
+ATOM   2580 O   O    . HOH  B ?   840 .   -18.6639    -5.2810     7.2282  0.0  0.0  ?  ?  ?  ?  ?  .    840  HOH B    O     1
+ATOM   2581 H   H1   . HOH  B ?   840 .   -18.2667    -4.9367     6.4282  0.0  0.0  ?  ?  ?  ?  ?  .    840  HOH B   H1     1
+ATOM   2582 H   H2   . HOH  B ?   840 .   -18.0098    -5.1217     7.9086  0.0  0.0  ?  ?  ?  ?  ?  .    840  HOH B   H2     1
+ATOM   2583 O   O    . HOH  B ?   841 .   -15.6033    14.2861    34.3051  0.0  0.0  ?  ?  ?  ?  ?  .    841  HOH B    O     1
+ATOM   2584 H   H1   . HOH  B ?   841 .   -16.4503    14.4379    33.8858  0.0  0.0  ?  ?  ?  ?  ?  .    841  HOH B   H1     1
+ATOM   2585 H   H2   . HOH  B ?   841 .   -15.7247    13.4797    34.8063  0.0  0.0  ?  ?  ?  ?  ?  .    841  HOH B   H2     1
+ATOM   2586 O   O    . HOH  B ?   842 .   -10.6708    14.7395    29.0438  0.0  0.0  ?  ?  ?  ?  ?  .    842  HOH B    O     1
+ATOM   2587 H   H1   . HOH  B ?   842 .    -9.9305    14.1356    28.9856  0.0  0.0  ?  ?  ?  ?  ?  .    842  HOH B   H1     1
+ATOM   2588 H   H2   . HOH  B ?   842 .   -10.2691    15.6041    29.1292  0.0  0.0  ?  ?  ?  ?  ?  .    842  HOH B   H2     1
+ATOM   2589 O   O    . HOH  B ?   843 .    -7.8298    17.4299    24.7461  0.0  0.0  ?  ?  ?  ?  ?  .    843  HOH B    O     1
+ATOM   2590 H   H1   . HOH  B ?   843 .    -7.5660    17.1475    23.8704  0.0  0.0  ?  ?  ?  ?  ?  .    843  HOH B   H1     1
+ATOM   2591 H   H2   . HOH  B ?   843 .    -8.6875    17.0265    24.8801  0.0  0.0  ?  ?  ?  ?  ?  .    843  HOH B   H2     1
+ATOM   2592 O   O    . HOH  B ?   844 .    -1.6370     5.1548    40.5959  0.0  0.0  ?  ?  ?  ?  ?  .    844  HOH B    O     1
+ATOM   2593 H   H1   . HOH  B ?   844 .    -0.9693     4.9494    41.2502  0.0  0.0  ?  ?  ?  ?  ?  .    844  HOH B   H1     1
+ATOM   2594 H   H2   . HOH  B ?   844 .    -1.7596     6.1015    40.6671  0.0  0.0  ?  ?  ?  ?  ?  .    844  HOH B   H2     1
+ATOM   2595 O   O    . HOH  B ?   845 .   -13.8883    15.0730    41.1811  0.0  0.0  ?  ?  ?  ?  ?  .    845  HOH B    O     1
+ATOM   2596 H   H1   . HOH  B ?   845 .   -14.3509    14.5153    41.8066  0.0  0.0  ?  ?  ?  ?  ?  .    845  HOH B   H1     1
+ATOM   2597 H   H2   . HOH  B ?   845 .   -13.8369    15.9260    41.6125  0.0  0.0  ?  ?  ?  ?  ?  .    845  HOH B   H2     1
+ATOM   2598 O   O    . HOH  B ?   846 .    -2.3354     9.9267    38.4804  0.0  0.0  ?  ?  ?  ?  ?  .    846  HOH B    O     1
+ATOM   2599 H   H1   . HOH  B ?   846 .    -2.8127    10.7148    38.2212  0.0  0.0  ?  ?  ?  ?  ?  .    846  HOH B   H1     1
+ATOM   2600 H   H2   . HOH  B ?   846 .    -1.6838     9.8029    37.7902  0.0  0.0  ?  ?  ?  ?  ?  .    846  HOH B   H2     1
+ATOM   2601 O   O    . HOH  B ?   847 .    -6.9749     3.5238    37.0322  0.0  0.0  ?  ?  ?  ?  ?  .    847  HOH B    O     1
+ATOM   2602 H   H1   . HOH  B ?   847 .    -7.3999     2.8468    36.5057  0.0  0.0  ?  ?  ?  ?  ?  .    847  HOH B   H1     1
+ATOM   2603 H   H2   . HOH  B ?   847 .    -7.1518     4.3391    36.5629  0.0  0.0  ?  ?  ?  ?  ?  .    847  HOH B   H2     1
+ATOM   2604 O   O    . HOH  B ?   848 .    -6.0331    15.5240    38.7558  0.0  0.0  ?  ?  ?  ?  ?  .    848  HOH B    O     1
+ATOM   2605 H   H1   . HOH  B ?   848 .    -5.8708    15.6475    37.8206  0.0  0.0  ?  ?  ?  ?  ?  .    848  HOH B   H1     1
+ATOM   2606 H   H2   . HOH  B ?   848 .    -5.7218    14.6375    38.9385  0.0  0.0  ?  ?  ?  ?  ?  .    848  HOH B   H2     1
+ATOM   2607 O   O    . HOH  B ?   849 .   -11.7102    -5.5791    39.5581  0.0  0.0  ?  ?  ?  ?  ?  .    849  HOH B    O     1
+ATOM   2608 H   H1   . HOH  B ?   849 .   -10.9660    -5.0268    39.3189  0.0  0.0  ?  ?  ?  ?  ?  .    849  HOH B   H1     1
+ATOM   2609 H   H2   . HOH  B ?   849 .   -12.4574    -4.9811    39.5748  0.0  0.0  ?  ?  ?  ?  ?  .    849  HOH B   H2     1
+ATOM   2610 O   O    . HOH  B ?   850 .     2.9422    -7.5313    39.6463  0.0  0.0  ?  ?  ?  ?  ?  .    850  HOH B    O     1
+ATOM   2611 H   H1   . HOH  B ?   850 .     2.1011    -7.4068    39.2066  0.0  0.0  ?  ?  ?  ?  ?  .    850  HOH B   H1     1
+ATOM   2612 H   H2   . HOH  B ?   850 .     3.2789    -6.6446    39.7757  0.0  0.0  ?  ?  ?  ?  ?  .    850  HOH B   H2     1
+ATOM   2613 O   O    . HOH  B ?   851 .    -9.0520    14.6776    38.2857  0.0  0.0  ?  ?  ?  ?  ?  .    851  HOH B    O     1
+ATOM   2614 H   H1   . HOH  B ?   851 .    -9.7982    14.8476    38.8606  0.0  0.0  ?  ?  ?  ?  ?  .    851  HOH B   H1     1
+ATOM   2615 H   H2   . HOH  B ?   851 .    -8.3093    15.0878    38.7287  0.0  0.0  ?  ?  ?  ?  ?  .    851  HOH B   H2     1
+ATOM   2616 O   O    . HOH  B ?   852 .   -13.1106    17.8243    37.4953  0.0  0.0  ?  ?  ?  ?  ?  .    852  HOH B    O     1
+ATOM   2617 H   H1   . HOH  B ?   852 .   -13.6589    17.0873    37.2262  0.0  0.0  ?  ?  ?  ?  ?  .    852  HOH B   H1     1
+ATOM   2618 H   H2   . HOH  B ?   852 .   -13.0608    17.7511    38.4484  0.0  0.0  ?  ?  ?  ?  ?  .    852  HOH B   H2     1
+ATOM   2619 O   O    . HOH  B ?   853 .    -5.5331     6.9053    40.0403  0.0  0.0  ?  ?  ?  ?  ?  .    853  HOH B    O     1
+ATOM   2620 H   H1   . HOH  B ?   853 .    -5.0239     6.8120    39.2352  0.0  0.0  ?  ?  ?  ?  ?  .    853  HOH B   H1     1
+ATOM   2621 H   H2   . HOH  B ?   853 .    -5.1541     6.2626    40.6398  0.0  0.0  ?  ?  ?  ?  ?  .    853  HOH B   H2     1
+ATOM   2622 O   O    . HOH  B ?   854 .   -15.6837   -10.6009    40.1333  0.0  0.0  ?  ?  ?  ?  ?  .    854  HOH B    O     1
+ATOM   2623 H   H1   . HOH  B ?   854 .   -14.9480   -10.6938    40.7386  0.0  0.0  ?  ?  ?  ?  ?  .    854  HOH B   H1     1
+ATOM   2624 H   H2   . HOH  B ?   854 .   -15.4982    -9.7946    39.6521  0.0  0.0  ?  ?  ?  ?  ?  .    854  HOH B   H2     1
+ATOM   2625 O   O    . HOH  B ?   855 .    -7.7755    -7.6945    39.5541  0.0  0.0  ?  ?  ?  ?  ?  .    855  HOH B    O     1
+ATOM   2626 H   H1   . HOH  B ?   855 .    -8.2478    -7.6711    38.7218  0.0  0.0  ?  ?  ?  ?  ?  .    855  HOH B   H1     1
+ATOM   2627 H   H2   . HOH  B ?   855 .    -6.8595    -7.8205    39.3067  0.0  0.0  ?  ?  ?  ?  ?  .    855  HOH B   H2     1
+ATOM   2628 O   O    . HOH  B ?   856 .    -6.1211    -1.6601    40.3405  0.0  0.0  ?  ?  ?  ?  ?  .    856  HOH B    O     1
+ATOM   2629 H   H1   . HOH  B ?   856 .    -5.7030    -2.5056    40.1773  0.0  0.0  ?  ?  ?  ?  ?  .    856  HOH B   H1     1
+ATOM   2630 H   H2   . HOH  B ?   856 .    -5.3924    -1.0519    40.4640  0.0  0.0  ?  ?  ?  ?  ?  .    856  HOH B   H2     1
+ATOM   2631 O   O    . HOH  B ?   857 .    -9.0141    -0.3054    36.9290  0.0  0.0  ?  ?  ?  ?  ?  .    857  HOH B    O     1
+ATOM   2632 H   H1   . HOH  B ?   857 .    -8.6920     0.4222    36.3969  0.0  0.0  ?  ?  ?  ?  ?  .    857  HOH B   H1     1
+ATOM   2633 H   H2   . HOH  B ?   857 .    -8.6979    -0.1152    37.8122  0.0  0.0  ?  ?  ?  ?  ?  .    857  HOH B   H2     1
+ATOM   2634 O   O    . HOH  B ?   858 .    -9.7563    -3.6275    39.2106  0.0  0.0  ?  ?  ?  ?  ?  .    858  HOH B    O     1
+ATOM   2635 H   H1   . HOH  B ?   858 .    -9.0921    -3.4907    38.5350  0.0  0.0  ?  ?  ?  ?  ?  .    858  HOH B   H1     1
+ATOM   2636 H   H2   . HOH  B ?   858 .    -9.3241    -3.3750    40.0265  0.0  0.0  ?  ?  ?  ?  ?  .    858  HOH B   H2     1
+ATOM   2637 O   O    . HOH  B ?   859 .   -12.2868     4.5447    38.7891  0.0  0.0  ?  ?  ?  ?  ?  .    859  HOH B    O     1
+ATOM   2638 H   H1   . HOH  B ?   859 .   -11.6104     4.1890    39.3655  0.0  0.0  ?  ?  ?  ?  ?  .    859  HOH B   H1     1
+ATOM   2639 H   H2   . HOH  B ?   859 .   -11.8219     4.7683    37.9829  0.0  0.0  ?  ?  ?  ?  ?  .    859  HOH B   H2     1
+ATOM   2640 O   O    . HOH  B ?   860 .   -10.3334     3.5082    40.3923  0.0  0.0  ?  ?  ?  ?  ?  .    860  HOH B    O     1
+ATOM   2641 H   H1   . HOH  B ?   860 .   -10.2053     4.1295    41.1091  0.0  0.0  ?  ?  ?  ?  ?  .    860  HOH B   H1     1
+ATOM   2642 H   H2   . HOH  B ?   860 .    -9.4481     3.3028    40.0916  0.0  0.0  ?  ?  ?  ?  ?  .    860  HOH B   H2     1
+ATOM   2643 O   O    . HOH  B ?   861 .    -8.7790    10.8427    40.3681  0.0  0.0  ?  ?  ?  ?  ?  .    861  HOH B    O     1
+ATOM   2644 H   H1   . HOH  B ?   861 .    -9.3954    10.7618    39.6402  0.0  0.0  ?  ?  ?  ?  ?  .    861  HOH B   H1     1
+ATOM   2645 H   H2   . HOH  B ?   861 .    -7.9596    10.4815    40.0299  0.0  0.0  ?  ?  ?  ?  ?  .    861  HOH B   H2     1
+ATOM   2646 O   O    . HOH  B ?   862 .   -13.8227     3.3061    40.8754  0.0  0.0  ?  ?  ?  ?  ?  .    862  HOH B    O     1
+ATOM   2647 H   H1   . HOH  B ?   862 .   -13.3682     3.7796    40.1786  0.0  0.0  ?  ?  ?  ?  ?  .    862  HOH B   H1     1
+ATOM   2648 H   H2   . HOH  B ?   862 .   -13.4733     3.6776    41.6854  0.0  0.0  ?  ?  ?  ?  ?  .    862  HOH B   H2     1
+ATOM   2649 O   O    . HOH  B ?   863 .    -4.1817     0.3297    40.7682  0.0  0.0  ?  ?  ?  ?  ?  .    863  HOH B    O     1
+ATOM   2650 H   H1   . HOH  B ?   863 .    -3.2693     0.0948    40.5992  0.0  0.0  ?  ?  ?  ?  ?  .    863  HOH B   H1     1
+ATOM   2651 H   H2   . HOH  B ?   863 .    -4.2221     0.4699    41.7143  0.0  0.0  ?  ?  ?  ?  ?  .    863  HOH B   H2     1
+ATOM   2652 O   O    . HOH  B ?   864 .   -12.3718     8.4826    38.0967  0.0  0.0  ?  ?  ?  ?  ?  .    864  HOH B    O     1
+ATOM   2653 H   H1   . HOH  B ?   864 .   -12.0353     8.3519    38.9832  0.0  0.0  ?  ?  ?  ?  ?  .    864  HOH B   H1     1
+ATOM   2654 H   H2   . HOH  B ?   864 .   -13.2807     8.7551    38.2228  0.0  0.0  ?  ?  ?  ?  ?  .    864  HOH B   H2     1
+ATOM   2655 O   O    . HOH  B ?   865 .    -8.1034    -2.8990    37.0395  0.0  0.0  ?  ?  ?  ?  ?  .    865  HOH B    O     1
+ATOM   2656 H   H1   . HOH  B ?   865 .    -8.5639    -2.0626    36.9715  0.0  0.0  ?  ?  ?  ?  ?  .    865  HOH B   H1     1
+ATOM   2657 H   H2   . HOH  B ?   865 .    -7.2996    -2.7721    36.5354  0.0  0.0  ?  ?  ?  ?  ?  .    865  HOH B   H2     1
+ATOM   2658 O   O    . HOH  B ?   866 .    -7.9734     6.8839    41.1622  0.0  0.0  ?  ?  ?  ?  ?  .    866  HOH B    O     1
+ATOM   2659 H   H1   . HOH  B ?   866 .    -7.8416     7.5666    41.8201  0.0  0.0  ?  ?  ?  ?  ?  .    866  HOH B   H1     1
+ATOM   2660 H   H2   . HOH  B ?   866 .    -7.1220     6.7962    40.7336  0.0  0.0  ?  ?  ?  ?  ?  .    866  HOH B   H2     1
+ATOM   2661 O   O    . HOH  B ?   867 .   -14.8911     5.4856    38.4365  0.0  0.0  ?  ?  ?  ?  ?  .    867  HOH B    O     1
+ATOM   2662 H   H1   . HOH  B ?   867 .   -14.0012     5.1530    38.5533  0.0  0.0  ?  ?  ?  ?  ?  .    867  HOH B   H1     1
+ATOM   2663 H   H2   . HOH  B ?   867 .   -14.9989     5.5546    37.4879  0.0  0.0  ?  ?  ?  ?  ?  .    867  HOH B   H2     1
+ATOM   2664 O   O    . HOH  B ?   868 .    -2.8089    -6.6198    36.5233  0.0  0.0  ?  ?  ?  ?  ?  .    868  HOH B    O     1
+ATOM   2665 H   H1   . HOH  B ?   868 .    -3.1559    -5.8748    37.0141  0.0  0.0  ?  ?  ?  ?  ?  .    868  HOH B   H1     1
+ATOM   2666 H   H2   . HOH  B ?   868 .    -2.7522    -7.3259    37.1671  0.0  0.0  ?  ?  ?  ?  ?  .    868  HOH B   H2     1
+ATOM   2667 O   O    . HOH  B ?   869 .   -13.0974    -0.9658    40.1965  0.0  0.0  ?  ?  ?  ?  ?  .    869  HOH B    O     1
+ATOM   2668 H   H1   . HOH  B ?   869 .   -13.4548    -1.2947    41.0213  0.0  0.0  ?  ?  ?  ?  ?  .    869  HOH B   H1     1
+ATOM   2669 H   H2   . HOH  B ?   869 .   -12.6065    -0.1819    40.4433  0.0  0.0  ?  ?  ?  ?  ?  .    869  HOH B   H2     1
+ATOM   2670 O   O    . HOH  B ?   870 .    -8.0517     0.0924    39.4536  0.0  0.0  ?  ?  ?  ?  ?  .    870  HOH B    O     1
+ATOM   2671 H   H1   . HOH  B ?   870 .    -8.6242     0.0566    40.2199  0.0  0.0  ?  ?  ?  ?  ?  .    870  HOH B   H1     1
+ATOM   2672 H   H2   . HOH  B ?   870 .    -7.3583    -0.5398    39.6423  0.0  0.0  ?  ?  ?  ?  ?  .    870  HOH B   H2     1
+ATOM   2673 O   O    . HOH  B ?   871 .    -0.3237     5.4733    38.1778  0.0  0.0  ?  ?  ?  ?  ?  .    871  HOH B    O     1
+ATOM   2674 H   H1   . HOH  B ?   871 .     0.0179     6.3249    38.4504  0.0  0.0  ?  ?  ?  ?  ?  .    871  HOH B   H1     1
+ATOM   2675 H   H2   . HOH  B ?   871 .    -0.8851     5.1970    38.9022  0.0  0.0  ?  ?  ?  ?  ?  .    871  HOH B   H2     1
+ATOM   2676 O   O    . HOH  B ?   872 .    -1.5566    -0.1588    40.8095  0.0  0.0  ?  ?  ?  ?  ?  .    872  HOH B    O     1
+ATOM   2677 H   H1   . HOH  B ?   872 .    -1.1921     0.0278    41.6747  0.0  0.0  ?  ?  ?  ?  ?  .    872  HOH B   H1     1
+ATOM   2678 H   H2   . HOH  B ?   872 .    -0.9153    -0.7387    40.3988  0.0  0.0  ?  ?  ?  ?  ?  .    872  HOH B   H2     1
+ATOM   2679 O   O    . HOH  B ?   873 .   -11.8577     1.3252    41.0704  0.0  0.0  ?  ?  ?  ?  ?  .    873  HOH B    O     1
+ATOM   2680 H   H1   . HOH  B ?   873 .   -11.2552     2.0129    40.7870  0.0  0.0  ?  ?  ?  ?  ?  .    873  HOH B   H1     1
+ATOM   2681 H   H2   . HOH  B ?   873 .   -12.7050     1.7643    41.1450  0.0  0.0  ?  ?  ?  ?  ?  .    873  HOH B   H2     1
+ATOM   2682 O   O    . HOH  B ?   874 .   -12.5522    17.8973    40.1909  0.0  0.0  ?  ?  ?  ?  ?  .    874  HOH B    O     1
+ATOM   2683 H   H1   . HOH  B ?   874 .   -11.6493    18.1028    40.4333  0.0  0.0  ?  ?  ?  ?  ?  .    874  HOH B   H1     1
+ATOM   2684 H   H2   . HOH  B ?   874 .   -12.9811    17.6859    41.0201  0.0  0.0  ?  ?  ?  ?  ?  .    874  HOH B   H2     1
+ATOM   2685 O   O    . HOH  B ?   875 .   -12.0220    -2.4516    38.2352  0.0  0.0  ?  ?  ?  ?  ?  .    875  HOH B    O     1
+ATOM   2686 H   H1   . HOH  B ?   875 .   -11.2070    -2.8093    38.5873  0.0  0.0  ?  ?  ?  ?  ?  .    875  HOH B   H1     1
+ATOM   2687 H   H2   . HOH  B ?   875 .   -12.3927    -1.9436    38.9568  0.0  0.0  ?  ?  ?  ?  ?  .    875  HOH B   H2     1
+ATOM   2688 O   O    . HOH  B ?   876 .   -15.7690    -6.4954    41.0599  0.0  0.0  ?  ?  ?  ?  ?  .    876  HOH B    O     1
+ATOM   2689 H   H1   . HOH  B ?   876 .   -15.2475    -5.7912    41.4450  0.0  0.0  ?  ?  ?  ?  ?  .    876  HOH B   H1     1
+ATOM   2690 H   H2   . HOH  B ?   876 .   -16.0829    -6.9996    41.8105  0.0  0.0  ?  ?  ?  ?  ?  .    876  HOH B   H2     1
+ATOM   2691 O   O    . HOH  B ?   877 .     2.7621    -0.6625    39.5929  0.0  0.0  ?  ?  ?  ?  ?  .    877  HOH B    O     1
+ATOM   2692 H   H1   . HOH  B ?   877 .     2.6244     0.2826    39.5292  0.0  0.0  ?  ?  ?  ?  ?  .    877  HOH B   H1     1
+ATOM   2693 H   H2   . HOH  B ?   877 .     3.3811    -0.8627    38.8907  0.0  0.0  ?  ?  ?  ?  ?  .    877  HOH B   H2     1
+ATOM   2694 O   O    . HOH  B ?   878 .     8.2661    -4.0530    39.4978  0.0  0.0  ?  ?  ?  ?  ?  .    878  HOH B    O     1
+ATOM   2695 H   H1   . HOH  B ?   878 .     7.4312    -3.9530    39.0404  0.0  0.0  ?  ?  ?  ?  ?  .    878  HOH B   H1     1
+ATOM   2696 H   H2   . HOH  B ?   878 .     8.8180    -4.5402    38.8862  0.0  0.0  ?  ?  ?  ?  ?  .    878  HOH B   H2     1
+ATOM   2697 O   O    . HOH  B ?   879 .   -14.0075    11.5884    37.6069  0.0  0.0  ?  ?  ?  ?  ?  .    879  HOH B    O     1
+ATOM   2698 H   H1   . HOH  B ?   879 .   -13.4573    12.0023    38.2719  0.0  0.0  ?  ?  ?  ?  ?  .    879  HOH B   H1     1
+ATOM   2699 H   H2   . HOH  B ?   879 .   -13.3954    11.3211    36.9213  0.0  0.0  ?  ?  ?  ?  ?  .    879  HOH B   H2     1
+ATOM   2700 O   O    . HOH  B ?   880 .   -17.4051     6.7860    38.9092  0.0  0.0  ?  ?  ?  ?  ?  .    880  HOH B    O     1
+ATOM   2701 H   H1   . HOH  B ?   880 .   -17.2534     7.5340    38.3315  0.0  0.0  ?  ?  ?  ?  ?  .    880  HOH B   H1     1
+ATOM   2702 H   H2   . HOH  B ?   880 .   -16.5976     6.2747    38.8568  0.0  0.0  ?  ?  ?  ?  ?  .    880  HOH B   H2     1
+ATOM   2703 O   O    . HOH  B ?   881 .   -17.0371     0.5556    39.3328  0.0  0.0  ?  ?  ?  ?  ?  .    881  HOH B    O     1
+ATOM   2704 H   H1   . HOH  B ?   881 .   -17.9344     0.5119    39.6632  0.0  0.0  ?  ?  ?  ?  ?  .    881  HOH B   H1     1
+ATOM   2705 H   H2   . HOH  B ?   881 .   -16.8209     1.4879    39.3481  0.0  0.0  ?  ?  ?  ?  ?  .    881  HOH B   H2     1
+ATOM   2706 O   O    . HOH  B ?   882 .    -9.2426    -9.6102    40.9079  0.0  0.0  ?  ?  ?  ?  ?  .    882  HOH B    O     1
+ATOM   2707 H   H1   . HOH  B ?   882 .    -9.8993    -9.7866    40.2342  0.0  0.0  ?  ?  ?  ?  ?  .    882  HOH B   H1     1
+ATOM   2708 H   H2   . HOH  B ?   882 .    -8.7073    -8.9058    40.5427  0.0  0.0  ?  ?  ?  ?  ?  .    882  HOH B   H2     1
+ATOM   2709 O   O    . HOH  B ?   883 .    -7.8433     2.8003    39.5026  0.0  0.0  ?  ?  ?  ?  ?  .    883  HOH B    O     1
+ATOM   2710 H   H1   . HOH  B ?   883 .    -7.5373     3.1362    38.6601  0.0  0.0  ?  ?  ?  ?  ?  .    883  HOH B   H1     1
+ATOM   2711 H   H2   . HOH  B ?   883 .    -7.9378     1.8577    39.3651  0.0  0.0  ?  ?  ?  ?  ?  .    883  HOH B   H2     1
+ATOM   2712 O   O    . HOH  B ?   884 .     0.2604    -1.8305    39.6498  0.0  0.0  ?  ?  ?  ?  ?  .    884  HOH B    O     1
+ATOM   2713 H   H1   . HOH  B ?   884 .     0.6210    -2.5207    40.2064  0.0  0.0  ?  ?  ?  ?  ?  .    884  HOH B   H1     1
+ATOM   2714 H   H2   . HOH  B ?   884 .     1.0170    -1.2953    39.4107  0.0  0.0  ?  ?  ?  ?  ?  .    884  HOH B   H2     1
+ATOM   2715 O   O    . HOH  B ?   885 .   -18.6652    17.8939    38.1797  0.0  0.0  ?  ?  ?  ?  ?  .    885  HOH B    O     1
+ATOM   2716 H   H1   . HOH  B ?   885 .   -18.9424    18.3243    37.3708  0.0  0.0  ?  ?  ?  ?  ?  .    885  HOH B   H1     1
+ATOM   2717 H   H2   . HOH  B ?   885 .   -18.8225    16.9629    38.0222  0.0  0.0  ?  ?  ?  ?  ?  .    885  HOH B   H2     1
+ATOM   2718 O   O    . HOH  B ?   886 .    -9.8771     5.4727    36.8306  0.0  0.0  ?  ?  ?  ?  ?  .    886  HOH B    O     1
+ATOM   2719 H   H1   . HOH  B ?   886 .    -9.0519     5.5969    36.3616  0.0  0.0  ?  ?  ?  ?  ?  .    886  HOH B   H1     1
+ATOM   2720 H   H2   . HOH  B ?   886 .    -9.7531     5.9332    37.6605  0.0  0.0  ?  ?  ?  ?  ?  .    886  HOH B   H2     1
+ATOM   2721 O   O    . HOH  B ?   887 .    -6.8740     9.6523    37.2491  0.0  0.0  ?  ?  ?  ?  ?  .    887  HOH B    O     1
+ATOM   2722 H   H1   . HOH  B ?   887 .    -7.7138     9.3556    36.8984  0.0  0.0  ?  ?  ?  ?  ?  .    887  HOH B   H1     1
+ATOM   2723 H   H2   . HOH  B ?   887 .    -6.3341     9.8131    36.4752  0.0  0.0  ?  ?  ?  ?  ?  .    887  HOH B   H2     1
+ATOM   2724 O   O    . HOH  B ?   888 .     8.4000     0.2205    38.1815  0.0  0.0  ?  ?  ?  ?  ?  .    888  HOH B    O     1
+ATOM   2725 H   H1   . HOH  B ?   888 .     8.2420     0.7230    38.9807  0.0  0.0  ?  ?  ?  ?  ?  .    888  HOH B   H1     1
+ATOM   2726 H   H2   . HOH  B ?   888 .     8.9675    -0.4989    38.4586  0.0  0.0  ?  ?  ?  ?  ?  .    888  HOH B   H2     1
+ATOM   2727 O   O    . HOH  B ?   889 .    -5.2852    -8.0283    38.5529  0.0  0.0  ?  ?  ?  ?  ?  .    889  HOH B    O     1
+ATOM   2728 H   H1   . HOH  B ?   889 .    -4.3463    -8.2131    38.5769  0.0  0.0  ?  ?  ?  ?  ?  .    889  HOH B   H1     1
+ATOM   2729 H   H2   . HOH  B ?   889 .    -5.4477    -7.7271    37.6590  0.0  0.0  ?  ?  ?  ?  ?  .    889  HOH B   H2     1
+ATOM   2730 O   O    . HOH  B ?   890 .    -5.1094    -4.2571    40.2098  0.0  0.0  ?  ?  ?  ?  ?  .    890  HOH B    O     1
+ATOM   2731 H   H1   . HOH  B ?   890 .    -5.7933    -4.9257    40.2472  0.0  0.0  ?  ?  ?  ?  ?  .    890  HOH B   H1     1
+ATOM   2732 H   H2   . HOH  B ?   890 .    -4.5814    -4.4098    40.9935  0.0  0.0  ?  ?  ?  ?  ?  .    890  HOH B   H2     1
+ATOM   2733 O   O    . HOH  B ?   891 .   -19.6911     9.4880    40.8108  0.0  0.0  ?  ?  ?  ?  ?  .    891  HOH B    O     1
+ATOM   2734 H   H1   . HOH  B ?   891 .   -19.6580     8.5331    40.7529  0.0  0.0  ?  ?  ?  ?  ?  .    891  HOH B   H1     1
+ATOM   2735 H   H2   . HOH  B ?   891 .   -20.5776     9.6791    41.1171  0.0  0.0  ?  ?  ?  ?  ?  .    891  HOH B   H2     1
+ATOM   2736 O   O    . HOH  B ?   892 .   -14.2787     7.1801    40.6015  0.0  0.0  ?  ?  ?  ?  ?  .    892  HOH B    O     1
+ATOM   2737 H   H1   . HOH  B ?   892 .   -14.5585     8.0393    40.2856  0.0  0.0  ?  ?  ?  ?  ?  .    892  HOH B   H1     1
+ATOM   2738 H   H2   . HOH  B ?   892 .   -14.5209     6.5759    39.8997  0.0  0.0  ?  ?  ?  ?  ?  .    892  HOH B   H2     1
+ATOM   2739 O   O    . HOH  B ?   893 .   -12.2597    12.3883    39.6056  0.0  0.0  ?  ?  ?  ?  ?  .    893  HOH B    O     1
+ATOM   2740 H   H1   . HOH  B ?   893 .   -11.9041    13.2731    39.5227  0.0  0.0  ?  ?  ?  ?  ?  .    893  HOH B   H1     1
+ATOM   2741 H   H2   . HOH  B ?   893 .   -11.5573    11.8172    39.2947  0.0  0.0  ?  ?  ?  ?  ?  .    893  HOH B   H2     1
+ATOM   2742 O   O    . HOH  B ?   894 .   -16.2744     3.2332    39.4593  0.0  0.0  ?  ?  ?  ?  ?  .    894  HOH B    O     1
+ATOM   2743 H   H1   . HOH  B ?   894 .   -15.9465     4.0094    39.0052  0.0  0.0  ?  ?  ?  ?  ?  .    894  HOH B   H1     1
+ATOM   2744 H   H2   . HOH  B ?   894 .   -15.6171     3.0528    40.1314  0.0  0.0  ?  ?  ?  ?  ?  .    894  HOH B   H2     1
+ATOM   2745 O   O    . HOH  B ?   895 .    -9.3525    18.4825    38.0897  0.0  0.0  ?  ?  ?  ?  ?  .    895  HOH B    O     1
+ATOM   2746 H   H1   . HOH  B ?   895 .    -9.3334    18.0003    37.2631  0.0  0.0  ?  ?  ?  ?  ?  .    895  HOH B   H1     1
+ATOM   2747 H   H2   . HOH  B ?   895 .   -10.0875    19.0887    37.9971  0.0  0.0  ?  ?  ?  ?  ?  .    895  HOH B   H2     1
+ATOM   2748 O   O    . HOH  B ?   896 .   -19.2333     6.6839    40.9710  0.0  0.0  ?  ?  ?  ?  ?  .    896  HOH B    O     1
+ATOM   2749 H   H1   . HOH  B ?   896 .   -18.6599     6.5951    41.7324  0.0  0.0  ?  ?  ?  ?  ?  .    896  HOH B   H1     1
+ATOM   2750 H   H2   . HOH  B ?   896 .   -18.6364     6.7149    40.2234  0.0  0.0  ?  ?  ?  ?  ?  .    896  HOH B   H2     1
+ATOM   2751 O   O    . HOH  B ?   897 .   -10.5580    10.6594    38.3099  0.0  0.0  ?  ?  ?  ?  ?  .    897  HOH B    O     1
+ATOM   2752 H   H1   . HOH  B ?   897 .   -11.1388     9.9881    37.9517  0.0  0.0  ?  ?  ?  ?  ?  .    897  HOH B   H1     1
+ATOM   2753 H   H2   . HOH  B ?   897 .   -10.5204    11.3319    37.6299  0.0  0.0  ?  ?  ?  ?  ?  .    897  HOH B   H2     1
+ATOM   2754 O   O    . HOH  B ?   898 .   -18.7360     3.4148    37.9850  0.0  0.0  ?  ?  ?  ?  ?  .    898  HOH B    O     1
+ATOM   2755 H   H1   . HOH  B ?   898 .   -19.3602     3.6819    38.6597  0.0  0.0  ?  ?  ?  ?  ?  .    898  HOH B   H1     1
+ATOM   2756 H   H2   . HOH  B ?   898 .   -17.9253     3.2411    38.4633  0.0  0.0  ?  ?  ?  ?  ?  .    898  HOH B   H2     1
+ATOM   2757 O   O    . HOH  B ?   899 .     0.5805    -7.2286    38.3229  0.0  0.0  ?  ?  ?  ?  ?  .    899  HOH B    O     1
+ATOM   2758 H   H1   . HOH  B ?   899 .     0.6422    -7.9883    37.7439  0.0  0.0  ?  ?  ?  ?  ?  .    899  HOH B   H1     1
+ATOM   2759 H   H2   . HOH  B ?   899 .    -0.0864    -7.4702    38.9656  0.0  0.0  ?  ?  ?  ?  ?  .    899  HOH B   H2     1
+ATOM   2760 O   O    . HOH  B ?   900 .    -9.6120     7.1651    38.9683  0.0  0.0  ?  ?  ?  ?  ?  .    900  HOH B    O     1
+ATOM   2761 H   H1   . HOH  B ?   900 .   -10.3559     7.4755    39.4844  0.0  0.0  ?  ?  ?  ?  ?  .    900  HOH B   H1     1
+ATOM   2762 H   H2   . HOH  B ?   900 .    -8.9117     7.0389    39.6085  0.0  0.0  ?  ?  ?  ?  ?  .    900  HOH B   H2     1
+ATOM   2763 O   O    . HOH  B ?   901 .    -5.6121   -10.8199    38.3468  0.0  0.0  ?  ?  ?  ?  ?  .    901  HOH B    O     1
+ATOM   2764 H   H1   . HOH  B ?   901 .    -5.7018   -10.7341    37.3977  0.0  0.0  ?  ?  ?  ?  ?  .    901  HOH B   H1     1
+ATOM   2765 H   H2   . HOH  B ?   901 .    -5.5204    -9.9206    38.6615  0.0  0.0  ?  ?  ?  ?  ?  .    901  HOH B   H2     1
+ATOM   2766 O   O    . HOH  B ?   902 .   -18.0067   -10.3490    41.6565  0.0  0.0  ?  ?  ?  ?  ?  .    902  HOH B    O     1
+ATOM   2767 H   H1   . HOH  B ?   902 .   -17.3203   -10.4516    40.9973  0.0  0.0  ?  ?  ?  ?  ?  .    902  HOH B   H1     1
+ATOM   2768 H   H2   . HOH  B ?   902 .   -18.4391    -9.5266    41.4267  0.0  0.0  ?  ?  ?  ?  ?  .    902  HOH B   H2     1
+ATOM   2769 O   O    . HOH  B ?   903 .    -3.3011     1.3276    38.1953  0.0  0.0  ?  ?  ?  ?  ?  .    903  HOH B    O     1
+ATOM   2770 H   H1   . HOH  B ?   903 .    -3.6335     2.2050    38.0059  0.0  0.0  ?  ?  ?  ?  ?  .    903  HOH B   H1     1
+ATOM   2771 H   H2   . HOH  B ?   903 .    -3.7555     1.0665    38.9964  0.0  0.0  ?  ?  ?  ?  ?  .    903  HOH B   H2     1
+ATOM   2772 O   O    . HOH  B ?   904 .     4.7756     3.1477    37.8464  0.0  0.0  ?  ?  ?  ?  ?  .    904  HOH B    O     1
+ATOM   2773 H   H1   . HOH  B ?   904 .     4.3336     2.4000    37.4442  0.0  0.0  ?  ?  ?  ?  ?  .    904  HOH B   H1     1
+ATOM   2774 H   H2   . HOH  B ?   904 .     4.5079     3.8983    37.3162  0.0  0.0  ?  ?  ?  ?  ?  .    904  HOH B   H2     1
+ATOM   2775 O   O    . HOH  B ?   905 .    -2.2859    16.8742    39.1833  0.0  0.0  ?  ?  ?  ?  ?  .    905  HOH B    O     1
+ATOM   2776 H   H1   . HOH  B ?   905 .    -1.9956    17.3045    39.9876  0.0  0.0  ?  ?  ?  ?  ?  .    905  HOH B   H1     1
+ATOM   2777 H   H2   . HOH  B ?   905 .    -3.1745    17.2014    39.0434  0.0  0.0  ?  ?  ?  ?  ?  .    905  HOH B   H2     1
+ATOM   2778 O   O    . HOH  B ?   906 .   -12.5771    -7.9203    38.2825  0.0  0.0  ?  ?  ?  ?  ?  .    906  HOH B    O     1
+ATOM   2779 H   H1   . HOH  B ?   906 .   -12.2991    -7.1150    38.7189  0.0  0.0  ?  ?  ?  ?  ?  .    906  HOH B   H1     1
+ATOM   2780 H   H2   . HOH  B ?   906 .   -13.5146    -7.9813    38.4660  0.0  0.0  ?  ?  ?  ?  ?  .    906  HOH B   H2     1
+ATOM   2781 O   O    . HOH  B ?   907 .    -9.9160    18.4161    40.8020  0.0  0.0  ?  ?  ?  ?  ?  .    907  HOH B    O     1
+ATOM   2782 H   H1   . HOH  B ?   907 .    -9.9442    19.3717    40.7553  0.0  0.0  ?  ?  ?  ?  ?  .    907  HOH B   H1     1
+ATOM   2783 H   H2   . HOH  B ?   907 .    -9.5369    18.1459    39.9657  0.0  0.0  ?  ?  ?  ?  ?  .    907  HOH B   H2     1
+ATOM   2784 O   O    . HOH  B ?   908 .   -18.8723    15.2664    37.2997  0.0  0.0  ?  ?  ?  ?  ?  .    908  HOH B    O     1
+ATOM   2785 H   H1   . HOH  B ?   908 .   -18.3866    15.6773    36.5845  0.0  0.0  ?  ?  ?  ?  ?  .    908  HOH B   H1     1
+ATOM   2786 H   H2   . HOH  B ?   908 .   -18.8726    14.3337    37.0848  0.0  0.0  ?  ?  ?  ?  ?  .    908  HOH B   H2     1
+ATOM   2787 O   O    . HOH  B ?   909 .   -17.3689    -4.8566    39.5350  0.0  0.0  ?  ?  ?  ?  ?  .    909  HOH B    O     1
+ATOM   2788 H   H1   . HOH  B ?   909 .   -16.8077    -4.4044    38.9052  0.0  0.0  ?  ?  ?  ?  ?  .    909  HOH B   H1     1
+ATOM   2789 H   H2   . HOH  B ?   909 .   -16.7921    -5.4939    39.9561  0.0  0.0  ?  ?  ?  ?  ?  .    909  HOH B   H2     1
+ATOM   2790 O   O    . HOH  B ?   910 .    -3.6132    12.2979    37.7310  0.0  0.0  ?  ?  ?  ?  ?  .    910  HOH B    O     1
+ATOM   2791 H   H1   . HOH  B ?   910 .    -2.9762    13.0043    37.8384  0.0  0.0  ?  ?  ?  ?  ?  .    910  HOH B   H1     1
+ATOM   2792 H   H2   . HOH  B ?   910 .    -4.0980    12.5304    36.9390  0.0  0.0  ?  ?  ?  ?  ?  .    910  HOH B   H2     1
+ATOM   2793 O   O    . HOH  B ?   911 .   -15.4614    15.6010    39.0088  0.0  0.0  ?  ?  ?  ?  ?  .    911  HOH B    O     1
+ATOM   2794 H   H1   . HOH  B ?   911 .   -14.8963    15.2813    39.7122  0.0  0.0  ?  ?  ?  ?  ?  .    911  HOH B   H1     1
+ATOM   2795 H   H2   . HOH  B ?   911 .   -16.0632    16.2070    39.4411  0.0  0.0  ?  ?  ?  ?  ?  .    911  HOH B   H2     1
+ATOM   2796 O   O    . HOH  B ?   912 .   -14.8625     9.3119    38.8810  0.0  0.0  ?  ?  ?  ?  ?  .    912  HOH B    O     1
+ATOM   2797 H   H1   . HOH  B ?   912 .   -15.6192     9.0976    38.3354  0.0  0.0  ?  ?  ?  ?  ?  .    912  HOH B   H1     1
+ATOM   2798 H   H2   . HOH  B ?   912 .   -14.6264    10.2033    38.6245  0.0  0.0  ?  ?  ?  ?  ?  .    912  HOH B   H2     1
+ATOM   2799 O   O    . HOH  B ?   913 .   -11.5582    15.1126    39.6559  0.0  0.0  ?  ?  ?  ?  ?  .    913  HOH B    O     1
+ATOM   2800 H   H1   . HOH  B ?   913 .   -11.6529    16.0323    39.4081  0.0  0.0  ?  ?  ?  ?  ?  .    913  HOH B   H1     1
+ATOM   2801 H   H2   . HOH  B ?   913 .   -12.2770    14.9537    40.2677  0.0  0.0  ?  ?  ?  ?  ?  .    913  HOH B   H2     1
+ATOM   2802 O   O    . HOH  B ?   914 .   -18.3613    10.8356    38.7422  0.0  0.0  ?  ?  ?  ?  ?  .    914  HOH B    O     1
+ATOM   2803 H   H1   . HOH  B ?   914 .   -17.7610    11.3101    39.3172  0.0  0.0  ?  ?  ?  ?  ?  .    914  HOH B   H1     1
+ATOM   2804 H   H2   . HOH  B ?   914 .   -18.9362    10.3561    39.3387  0.0  0.0  ?  ?  ?  ?  ?  .    914  HOH B   H2     1
+ATOM   2805 O   O    . HOH  B ?   915 .     6.6656    11.7809    39.5750  0.0  0.0  ?  ?  ?  ?  ?  .    915  HOH B    O     1
+ATOM   2806 H   H1   . HOH  B ?   915 .     7.3669    11.7022    38.9283  0.0  0.0  ?  ?  ?  ?  ?  .    915  HOH B   H1     1
+ATOM   2807 H   H2   . HOH  B ?   915 .     6.0208    12.3546    39.1611  0.0  0.0  ?  ?  ?  ?  ?  .    915  HOH B   H2     1
+ATOM   2808 O   O    . HOH  B ?   916 .    -1.7109    -2.7693    38.0278  0.0  0.0  ?  ?  ?  ?  ?  .    916  HOH B    O     1
+ATOM   2809 H   H1   . HOH  B ?   916 .    -1.0985    -2.4477    38.6894  0.0  0.0  ?  ?  ?  ?  ?  .    916  HOH B   H1     1
+ATOM   2810 H   H2   . HOH  B ?   916 .    -1.9329    -1.9955    37.5099  0.0  0.0  ?  ?  ?  ?  ?  .    916  HOH B   H2     1
+ATOM   2811 O   O    . HOH  B ?   917 .    -6.2895     9.5526    39.8549  0.0  0.0  ?  ?  ?  ?  ?  .    917  HOH B    O     1
+ATOM   2812 H   H1   . HOH  B ?   917 .    -6.4635     9.6251    38.9165  0.0  0.0  ?  ?  ?  ?  ?  .    917  HOH B   H1     1
+ATOM   2813 H   H2   . HOH  B ?   917 .    -5.9391     8.6689    39.9665  0.0  0.0  ?  ?  ?  ?  ?  .    917  HOH B   H2     1
+ATOM   2814 O   O    . HOH  B ?   918 .    -4.8378    18.0302    38.9946  0.0  0.0  ?  ?  ?  ?  ?  .    918  HOH B    O     1
+ATOM   2815 H   H1   . HOH  B ?   918 .    -5.2760    17.1807    39.0450  0.0  0.0  ?  ?  ?  ?  ?  .    918  HOH B   H1     1
+ATOM   2816 H   H2   . HOH  B ?   918 .    -5.5451    18.6563    38.8395  0.0  0.0  ?  ?  ?  ?  ?  .    918  HOH B   H2     1
+ATOM   2817 O   O    . HOH  B ?   919 .   -10.9551   -10.0366    38.8169  0.0  0.0  ?  ?  ?  ?  ?  .    919  HOH B    O     1
+ATOM   2818 H   H1   . HOH  B ?   919 .   -11.5750   -10.7498    38.9700  0.0  0.0  ?  ?  ?  ?  ?  .    919  HOH B   H1     1
+ATOM   2819 H   H2   . HOH  B ?   919 .   -11.5044    -9.2848    38.5949  0.0  0.0  ?  ?  ?  ?  ?  .    919  HOH B   H2     1
+ATOM   2820 O   O    . HOH  B ?   920 .    -0.5181     1.0992    37.9698  0.0  0.0  ?  ?  ?  ?  ?  .    920  HOH B    O     1
+ATOM   2821 H   H1   . HOH  B ?   920 .    -1.3754     1.2736    38.3582  0.0  0.0  ?  ?  ?  ?  ?  .    920  HOH B   H1     1
+ATOM   2822 H   H2   . HOH  B ?   920 .    -0.6345     0.2795    37.4894  0.0  0.0  ?  ?  ?  ?  ?  .    920  HOH B   H2     1
+ATOM   2823 O   O    . HOH  B ?   921 .    -3.8463    -4.3816    37.7164  0.0  0.0  ?  ?  ?  ?  ?  .    921  HOH B    O     1
+ATOM   2824 H   H1   . HOH  B ?   921 .    -4.3405    -4.3346    38.5349  0.0  0.0  ?  ?  ?  ?  ?  .    921  HOH B   H1     1
+ATOM   2825 H   H2   . HOH  B ?   921 .    -3.0713    -3.8420    37.8726  0.0  0.0  ?  ?  ?  ?  ?  .    921  HOH B   H2     1
+ATOM   2826 O   O    . HOH  B ?   922 .    11.1835   -11.9254    40.9079  0.0  0.0  ?  ?  ?  ?  ?  .    922  HOH B    O     1
+ATOM   2827 H   H1   . HOH  B ?   922 .    11.5989   -11.1634    41.3116  0.0  0.0  ?  ?  ?  ?  ?  .    922  HOH B   H1     1
+ATOM   2828 H   H2   . HOH  B ?   922 .    11.0103   -11.6548    40.0062  0.0  0.0  ?  ?  ?  ?  ?  .    922  HOH B   H2     1
+ATOM   2829 O   O    . HOH  B ?   923 .   -20.3110    -7.4493    38.7042  0.0  0.0  ?  ?  ?  ?  ?  .    923  HOH B    O     1
+ATOM   2830 H   H1   . HOH  B ?   923 .   -20.2453    -6.5141    38.5110  0.0  0.0  ?  ?  ?  ?  ?  .    923  HOH B   H1     1
+ATOM   2831 H   H2   . HOH  B ?   923 .   -21.0386    -7.7557    38.1629  0.0  0.0  ?  ?  ?  ?  ?  .    923  HOH B   H2     1
+ATOM   2832 O   O    . HOH  B ?   924 .     0.7682     7.8545    38.8541  0.0  0.0  ?  ?  ?  ?  ?  .    924  HOH B    O     1
+ATOM   2833 H   H1   . HOH  B ?   924 .     1.6842     7.5768    38.8550  0.0  0.0  ?  ?  ?  ?  ?  .    924  HOH B   H1     1
+ATOM   2834 H   H2   . HOH  B ?   924 .     0.7540     8.6368    39.4056  0.0  0.0  ?  ?  ?  ?  ?  .    924  HOH B   H2     1
+ATOM   2835 O   O    . HOH  B ?   925 .    -8.4042    -7.9481    36.6819  0.0  0.0  ?  ?  ?  ?  ?  .    925  HOH B    O     1
+ATOM   2836 H   H1   . HOH  B ?   925 .    -8.8679    -7.1213    36.5491  0.0  0.0  ?  ?  ?  ?  ?  .    925  HOH B   H1     1
+ATOM   2837 H   H2   . HOH  B ?   925 .    -7.4969    -7.7551    36.4456  0.0  0.0  ?  ?  ?  ?  ?  .    925  HOH B   H2     1
+ATOM   2838 O   O    . HOH  B ?   926 .   -15.2805    -8.1556    38.9504  0.0  0.0  ?  ?  ?  ?  ?  .    926  HOH B    O     1
+ATOM   2839 H   H1   . HOH  B ?   926 .   -15.4536    -7.5327    39.6563  0.0  0.0  ?  ?  ?  ?  ?  .    926  HOH B   H1     1
+ATOM   2840 H   H2   . HOH  B ?   926 .   -16.1005    -8.1945    38.4581  0.0  0.0  ?  ?  ?  ?  ?  .    926  HOH B   H2     1
+ATOM   2841 O   O    . HOH  B ?   927 .    -4.2821     3.7482    37.3127  0.0  0.0  ?  ?  ?  ?  ?  .    927  HOH B    O     1
+ATOM   2842 H   H1   . HOH  B ?   927 .    -5.2375     3.6902    37.3043  0.0  0.0  ?  ?  ?  ?  ?  .    927  HOH B   H1     1
+ATOM   2843 H   H2   . HOH  B ?   927 .    -4.0187     3.4983    36.4270  0.0  0.0  ?  ?  ?  ?  ?  .    927  HOH B   H2     1
+ATOM   2844 O   O    . HOH  B ?   928 .     4.3931    -1.5287    37.5083  0.0  0.0  ?  ?  ?  ?  ?  .    928  HOH B    O     1
+ATOM   2845 H   H1   . HOH  B ?   928 .     5.0325    -1.0136    37.0164  0.0  0.0  ?  ?  ?  ?  ?  .    928  HOH B   H1     1
+ATOM   2846 H   H2   . HOH  B ?   928 .     4.8704    -2.3156    37.7715  0.0  0.0  ?  ?  ?  ?  ?  .    928  HOH B   H2     1
+ATOM   2847 O   O    . HOH  B ?   929 .     8.0282     1.7389    40.5696  0.0  0.0  ?  ?  ?  ?  ?  .    929  HOH B    O     1
+ATOM   2848 H   H1   . HOH  B ?   929 .     7.3633     1.8448    41.2500  0.0  0.0  ?  ?  ?  ?  ?  .    929  HOH B   H1     1
+ATOM   2849 H   H2   . HOH  B ?   929 .     7.8511     2.4458    39.9490  0.0  0.0  ?  ?  ?  ?  ?  .    929  HOH B   H2     1
+ATOM   2850 O   O    . HOH  B ?   930 .     7.3776     3.4751    38.6647  0.0  0.0  ?  ?  ?  ?  ?  .    930  HOH B    O     1
+ATOM   2851 H   H1   . HOH  B ?   930 .     6.4869     3.3626    38.3326  0.0  0.0  ?  ?  ?  ?  ?  .    930  HOH B   H1     1
+ATOM   2852 H   H2   . HOH  B ?   930 .     7.8570     3.8708    37.9368  0.0  0.0  ?  ?  ?  ?  ?  .    930  HOH B   H2     1
+ATOM   2853 O   O    . HOH  B ?   931 .   -15.1415    -1.0754    38.3188  0.0  0.0  ?  ?  ?  ?  ?  .    931  HOH B    O     1
+ATOM   2854 H   H1   . HOH  B ?   931 .   -15.8573    -0.5239    38.6346  0.0  0.0  ?  ?  ?  ?  ?  .    931  HOH B   H1     1
+ATOM   2855 H   H2   . HOH  B ?   931 .   -14.4564    -0.9816    38.9806  0.0  0.0  ?  ?  ?  ?  ?  .    931  HOH B   H2     1
+ATOM   2856 O   O    . HOH  B ?   932 .    -3.6742     6.3085    38.1742  0.0  0.0  ?  ?  ?  ?  ?  .    932  HOH B    O     1
+ATOM   2857 H   H1   . HOH  B ?   932 .    -3.8089     5.3899    37.9414  0.0  0.0  ?  ?  ?  ?  ?  .    932  HOH B   H1     1
+ATOM   2858 H   H2   . HOH  B ?   932 .    -3.3202     6.7080    37.3796  0.0  0.0  ?  ?  ?  ?  ?  .    932  HOH B   H2     1
+ATOM   2859 O   O    . HOH  B ?   933 .   -11.6177     8.0503    40.6880  0.0  0.0  ?  ?  ?  ?  ?  .    933  HOH B    O     1
+ATOM   2860 H   H1   . HOH  B ?   933 .   -11.3926     8.5492    41.4734  0.0  0.0  ?  ?  ?  ?  ?  .    933  HOH B   H1     1
+ATOM   2861 H   H2   . HOH  B ?   933 .   -12.4767     7.6744    40.8805  0.0  0.0  ?  ?  ?  ?  ?  .    933  HOH B   H2     1
+ATOM   2862 O   O    . HOH  B ?   934 .   -19.6190     0.4980    40.3142  0.0  0.0  ?  ?  ?  ?  ?  .    934  HOH B    O     1
+ATOM   2863 H   H1   . HOH  B ?   934 .   -20.4543     0.9016    40.0783  0.0  0.0  ?  ?  ?  ?  ?  .    934  HOH B   H1     1
+ATOM   2864 H   H2   . HOH  B ?   934 .   -19.7535     0.1702    41.2034  0.0  0.0  ?  ?  ?  ?  ?  .    934  HOH B   H2     1
+ATOM   2865 O   O    . HOH  B ?   935 .     2.3064    -2.9294    41.2190  0.0  0.0  ?  ?  ?  ?  ?  .    935  HOH B    O     1
+ATOM   2866 H   H1   . HOH  B ?   935 .     2.5955    -2.0853    40.8723  0.0  0.0  ?  ?  ?  ?  ?  .    935  HOH B   H1     1
+ATOM   2867 H   H2   . HOH  B ?   935 .     3.0321    -3.2242    41.7691  0.0  0.0  ?  ?  ?  ?  ?  .    935  HOH B   H2     1
+ATOM   2868 O   O    . HOH  B ?   936 .    -1.0890    -7.9871    40.3627  0.0  0.0  ?  ?  ?  ?  ?  .    936  HOH B    O     1
+ATOM   2869 H   H1   . HOH  B ?   936 .    -1.2156    -8.5856    41.0989  0.0  0.0  ?  ?  ?  ?  ?  .    936  HOH B   H1     1
+ATOM   2870 H   H2   . HOH  B ?   936 .    -1.1590    -7.1139    40.7486  0.0  0.0  ?  ?  ?  ?  ?  .    936  HOH B   H2     1
+ATOM   2871 O   O    . HOH  B ?   937 .     3.4758    -4.7812    39.4285  0.0  0.0  ?  ?  ?  ?  ?  .    937  HOH B    O     1
+ATOM   2872 H   H1   . HOH  B ?   937 .     2.9698    -4.2144    40.0107  0.0  0.0  ?  ?  ?  ?  ?  .    937  HOH B   H1     1
+ATOM   2873 H   H2   . HOH  B ?   937 .     2.9497    -4.8367    38.6307  0.0  0.0  ?  ?  ?  ?  ?  .    937  HOH B   H2     1
+ATOM   2874 O   O    . HOH  B ?   938 .    -0.2860    17.3770    37.3877  0.0  0.0  ?  ?  ?  ?  ?  .    938  HOH B    O     1
+ATOM   2875 H   H1   . HOH  B ?   938 .     0.3920    16.7604    37.6638  0.0  0.0  ?  ?  ?  ?  ?  .    938  HOH B   H1     1
+ATOM   2876 H   H2   . HOH  B ?   938 .    -0.9841    17.2715    38.0341  0.0  0.0  ?  ?  ?  ?  ?  .    938  HOH B   H2     1
+ATOM   2877 O   O    . HOH  B ?   939 .     5.7834    -3.9041    38.2406  0.0  0.0  ?  ?  ?  ?  ?  .    939  HOH B    O     1
+ATOM   2878 H   H1   . HOH  B ?   939 .     5.9603    -4.5592    37.5654  0.0  0.0  ?  ?  ?  ?  ?  .    939  HOH B   H1     1
+ATOM   2879 H   H2   . HOH  B ?   939 .     5.0286    -4.2490    38.7176  0.0  0.0  ?  ?  ?  ?  ?  .    939  HOH B   H2     1
+ATOM   2880 O   O    . HOH  B ?   940 .     4.9377     9.1101    38.2914  0.0  0.0  ?  ?  ?  ?  ?  .    940  HOH B    O     1
+ATOM   2881 H   H1   . HOH  B ?   940 .     4.7176     9.6444    37.5284  0.0  0.0  ?  ?  ?  ?  ?  .    940  HOH B   H1     1
+ATOM   2882 H   H2   . HOH  B ?   940 .     5.8519     8.8617    38.1548  0.0  0.0  ?  ?  ?  ?  ?  .    940  HOH B   H2     1
+ATOM   2883 O   O    . HOH  B ?   941 .     9.9350    -1.8957    39.1271  0.0  0.0  ?  ?  ?  ?  ?  .    941  HOH B    O     1
+ATOM   2884 H   H1   . HOH  B ?   941 .    10.7505    -2.3090    38.8438  0.0  0.0  ?  ?  ?  ?  ?  .    941  HOH B   H1     1
+ATOM   2885 H   H2   . HOH  B ?   941 .     9.3352    -2.6264    39.2773  0.0  0.0  ?  ?  ?  ?  ?  .    941  HOH B   H2     1
+ATOM   2886 O   O    . HOH  B ?   942 .     1.6837     1.9610    39.3115  0.0  0.0  ?  ?  ?  ?  ?  .    942  HOH B    O     1
+ATOM   2887 H   H1   . HOH  B ?   942 .     1.8695     2.6714    38.6974  0.0  0.0  ?  ?  ?  ?  ?  .    942  HOH B   H1     1
+ATOM   2888 H   H2   . HOH  B ?   942 .     0.8677     1.5754    38.9927  0.0  0.0  ?  ?  ?  ?  ?  .    942  HOH B   H2     1
+ATOM   2889 O   O    . HOH  B ?   943 .     8.3449    14.2304    36.3271  0.0  0.0  ?  ?  ?  ?  ?  .    943  HOH B    O     1
+ATOM   2890 H   H1   . HOH  B ?   943 .     7.7768    14.9984    36.2669  0.0  0.0  ?  ?  ?  ?  ?  .    943  HOH B   H1     1
+ATOM   2891 H   H2   . HOH  B ?   943 .     9.2330    14.5844    36.2800  0.0  0.0  ?  ?  ?  ?  ?  .    943  HOH B   H2     1
+ATOM   2892 O   O    . HOH  B ?   944 .     8.7102    17.2376    39.4980  0.0  0.0  ?  ?  ?  ?  ?  .    944  HOH B    O     1
+ATOM   2893 H   H1   . HOH  B ?   944 .     8.9250    16.4259    39.9576  0.0  0.0  ?  ?  ?  ?  ?  .    944  HOH B   H1     1
+ATOM   2894 H   H2   . HOH  B ?   944 .     9.4824    17.4221    38.9632  0.0  0.0  ?  ?  ?  ?  ?  .    944  HOH B   H2     1
+ATOM   2895 O   O    . HOH  B ?   945 .     1.8244    12.9156    38.5738  0.0  0.0  ?  ?  ?  ?  ?  .    945  HOH B    O     1
+ATOM   2896 H   H1   . HOH  B ?   945 .     1.1988    12.7282    39.2737  0.0  0.0  ?  ?  ?  ?  ?  .    945  HOH B   H1     1
+ATOM   2897 H   H2   . HOH  B ?   945 .     1.7364    12.1785    37.9696  0.0  0.0  ?  ?  ?  ?  ?  .    945  HOH B   H2     1
+ATOM   2898 O   O    . HOH  B ?   946 .   -19.2527    -7.8860    41.2118  0.0  0.0  ?  ?  ?  ?  ?  .    946  HOH B    O     1
+ATOM   2899 H   H1   . HOH  B ?   946 .   -19.7272    -7.8491    40.3813  0.0  0.0  ?  ?  ?  ?  ?  .    946  HOH B   H1     1
+ATOM   2900 H   H2   . HOH  B ?   946 .   -19.0153    -6.9766    41.3931  0.0  0.0  ?  ?  ?  ?  ?  .    946  HOH B   H2     1
+ATOM   2901 O   O    . HOH  B ?   947 .     6.1807    17.2520    38.4953  0.0  0.0  ?  ?  ?  ?  ?  .    947  HOH B    O     1
+ATOM   2902 H   H1   . HOH  B ?   947 .     7.0674    17.3175    38.8498  0.0  0.0  ?  ?  ?  ?  ?  .    947  HOH B   H1     1
+ATOM   2903 H   H2   . HOH  B ?   947 .     5.7070    17.9799    38.8977  0.0  0.0  ?  ?  ?  ?  ?  .    947  HOH B   H2     1
+ATOM   2904 O   O    . HOH  B ?   948 .     3.3341     6.9430    38.7103  0.0  0.0  ?  ?  ?  ?  ?  .    948  HOH B    O     1
+ATOM   2905 H   H1   . HOH  B ?   948 .     3.9289     7.6929    38.7171  0.0  0.0  ?  ?  ?  ?  ?  .    948  HOH B   H1     1
+ATOM   2906 H   H2   . HOH  B ?   948 .     3.6905     6.3480    39.3701  0.0  0.0  ?  ?  ?  ?  ?  .    948  HOH B   H2     1
+ATOM   2907 O   O    . HOH  B ?   949 .     7.3499    -7.8540    38.0861  0.0  0.0  ?  ?  ?  ?  ?  .    949  HOH B    O     1
+ATOM   2908 H   H1   . HOH  B ?   949 .     6.6230    -8.3833    38.4142  0.0  0.0  ?  ?  ?  ?  ?  .    949  HOH B   H1     1
+ATOM   2909 H   H2   . HOH  B ?   949 .     6.9300    -7.1007    37.6708  0.0  0.0  ?  ?  ?  ?  ?  .    949  HOH B   H2     1
+ATOM   2910 O   O    . HOH  B ?   950 .   -15.7466    -3.6321    37.6441  0.0  0.0  ?  ?  ?  ?  ?  .    950  HOH B    O     1
+ATOM   2911 H   H1   . HOH  B ?   950 .   -15.5761    -2.7309    37.9181  0.0  0.0  ?  ?  ?  ?  ?  .    950  HOH B   H1     1
+ATOM   2912 H   H2   . HOH  B ?   950 .   -14.9305    -3.9163    37.2325  0.0  0.0  ?  ?  ?  ?  ?  .    950  HOH B   H2     1
+ATOM   2913 O   O    . HOH  B ?   951 .    -1.6891    14.2483    38.3142  0.0  0.0  ?  ?  ?  ?  ?  .    951  HOH B    O     1
+ATOM   2914 H   H1   . HOH  B ?   951 .    -1.8877    15.1325    38.6224  0.0  0.0  ?  ?  ?  ?  ?  .    951  HOH B   H1     1
+ATOM   2915 H   H2   . HOH  B ?   951 .    -1.2209    14.3809    37.4899  0.0  0.0  ?  ?  ?  ?  ?  .    951  HOH B   H2     1
+ATOM   2916 O   O    . HOH  B ?   952 .     2.3054     3.0162    41.7484  0.0  0.0  ?  ?  ?  ?  ?  .    952  HOH B    O     1
+ATOM   2917 H   H1   . HOH  B ?   952 .     1.6214     3.6454    41.9773  0.0  0.0  ?  ?  ?  ?  ?  .    952  HOH B   H1     1
+ATOM   2918 H   H2   . HOH  B ?   952 .     2.0064     2.6246    40.9278  0.0  0.0  ?  ?  ?  ?  ?  .    952  HOH B   H2     1
+ATOM   2919 O   O    . HOH  B ?   953 .    -0.3777    12.7534    40.3540  0.0  0.0  ?  ?  ?  ?  ?  .    953  HOH B    O     1
+ATOM   2920 H   H1   . HOH  B ?   953 .    -0.9131    13.1920    39.6927  0.0  0.0  ?  ?  ?  ?  ?  .    953  HOH B   H1     1
+ATOM   2921 H   H2   . HOH  B ?   953 .    -0.2981    13.3934    41.0613  0.0  0.0  ?  ?  ?  ?  ?  .    953  HOH B   H2     1
+ATOM   2922 O   O    . HOH  B ?   954 .   -17.0714    17.3944    40.3687  0.0  0.0  ?  ?  ?  ?  ?  .    954  HOH B    O     1
+ATOM   2923 H   H1   . HOH  B ?   954 .   -17.6669    17.6079    39.6503  0.0  0.0  ?  ?  ?  ?  ?  .    954  HOH B   H1     1
+ATOM   2924 H   H2   . HOH  B ?   954 .   -16.9000    18.2337    40.7958  0.0  0.0  ?  ?  ?  ?  ?  .    954  HOH B   H2     1
+ATOM   2925 O   O    . HOH  B ?   955 .     0.7677    16.6918    40.8764  0.0  0.0  ?  ?  ?  ?  ?  .    955  HOH B    O     1
+ATOM   2926 H   H1   . HOH  B ?   955 .     1.0826    16.3791    40.0283  0.0  0.0  ?  ?  ?  ?  ?  .    955  HOH B   H1     1
+ATOM   2927 H   H2   . HOH  B ?   955 .     1.3337    17.4355    41.0833  0.0  0.0  ?  ?  ?  ?  ?  .    955  HOH B   H2     1
+ATOM   2928 O   O    . HOH  B ?   956 .     4.5424    10.4768    40.7287  0.0  0.0  ?  ?  ?  ?  ?  .    956  HOH B    O     1
+ATOM   2929 H   H1   . HOH  B ?   956 .     5.3215    11.0024    40.5468  0.0  0.0  ?  ?  ?  ?  ?  .    956  HOH B   H1     1
+ATOM   2930 H   H2   . HOH  B ?   956 .     4.4043     9.9681    39.9297  0.0  0.0  ?  ?  ?  ?  ?  .    956  HOH B   H2     1
+ATOM   2931 O   O    . HOH  B ?   957 .     4.1661     4.6856    40.1157  0.0  0.0  ?  ?  ?  ?  ?  .    957  HOH B    O     1
+ATOM   2932 H   H1   . HOH  B ?   957 .     4.4072     4.0350    39.4563  0.0  0.0  ?  ?  ?  ?  ?  .    957  HOH B   H1     1
+ATOM   2933 H   H2   . HOH  B ?   957 .     3.5852     4.2164    40.7146  0.0  0.0  ?  ?  ?  ?  ?  .    957  HOH B   H2     1
+ATOM   2934 O   O    . HOH  B ?   958 .     4.9771    -9.0532    38.6530  0.0  0.0  ?  ?  ?  ?  ?  .    958  HOH B    O     1
+ATOM   2935 H   H1   . HOH  B ?   958 .     4.2648    -8.5238    39.0117  0.0  0.0  ?  ?  ?  ?  ?  .    958  HOH B   H1     1
+ATOM   2936 H   H2   . HOH  B ?   958 .     4.6459    -9.3612    37.8094  0.0  0.0  ?  ?  ?  ?  ?  .    958  HOH B   H2     1
+ATOM   2937 O   O    . HOH  B ?   959 .     4.6360    19.1151    39.8808  0.0  0.0  ?  ?  ?  ?  ?  .    959  HOH B    O     1
+ATOM   2938 H   H1   . HOH  B ?   959 .     3.7070    19.1064    40.1113  0.0  0.0  ?  ?  ?  ?  ?  .    959  HOH B   H1     1
+ATOM   2939 H   H2   . HOH  B ?   959 .     5.0839    18.8357    40.6792  0.0  0.0  ?  ?  ?  ?  ?  .    959  HOH B   H2     1
+ATOM   2940 O   O    . HOH  B ?   960 .     8.8276    11.9387    37.7029  0.0  0.0  ?  ?  ?  ?  ?  .    960  HOH B    O     1
+ATOM   2941 H   H1   . HOH  B ?   960 .     9.4861    12.1419    38.3673  0.0  0.0  ?  ?  ?  ?  ?  .    960  HOH B   H1     1
+ATOM   2942 H   H2   . HOH  B ?   960 .     8.6340    12.7809    37.2913  0.0  0.0  ?  ?  ?  ?  ?  .    960  HOH B   H2     1
+ATOM   2943 O   O    . HOH  B ?   961 .    -4.7401    11.8378    40.1906  0.0  0.0  ?  ?  ?  ?  ?  .    961  HOH B    O     1
+ATOM   2944 H   H1   . HOH  B ?   961 .    -4.3732    11.9797    39.3180  0.0  0.0  ?  ?  ?  ?  ?  .    961  HOH B   H1     1
+ATOM   2945 H   H2   . HOH  B ?   961 .    -5.3189    11.0824    40.0877  0.0  0.0  ?  ?  ?  ?  ?  .    961  HOH B   H2     1
+ATOM   2946 O   O    . HOH  B ?   962 .     4.6009    13.3290    38.5575  0.0  0.0  ?  ?  ?  ?  ?  .    962  HOH B    O     1
+ATOM   2947 H   H1   . HOH  B ?   962 .     3.6904    13.1263    38.7725  0.0  0.0  ?  ?  ?  ?  ?  .    962  HOH B   H1     1
+ATOM   2948 H   H2   . HOH  B ?   962 .     4.5982    13.4703    37.6108  0.0  0.0  ?  ?  ?  ?  ?  .    962  HOH B   H2     1
+ATOM   2949 O   O    . HOH  B ?   963 .     8.8633     7.8396    39.8725  0.0  0.0  ?  ?  ?  ?  ?  .    963  HOH B    O     1
+ATOM   2950 H   H1   . HOH  B ?   963 .     9.5496     7.1954    39.6981  0.0  0.0  ?  ?  ?  ?  ?  .    963  HOH B   H1     1
+ATOM   2951 H   H2   . HOH  B ?   963 .     8.3376     7.8525    39.0727  0.0  0.0  ?  ?  ?  ?  ?  .    963  HOH B   H2     1
+ATOM   2952 O   O    . HOH  B ?   964 .     7.3914     7.9744    37.5297  0.0  0.0  ?  ?  ?  ?  ?  .    964  HOH B    O     1
+ATOM   2953 H   H1   . HOH  B ?   964 .     8.0598     8.2369    36.8968  0.0  0.0  ?  ?  ?  ?  ?  .    964  HOH B   H1     1
+ATOM   2954 H   H2   . HOH  B ?   964 .     6.9729     7.2101    37.1336  0.0  0.0  ?  ?  ?  ?  ?  .    964  HOH B   H2     1
+ATOM   2955 O   O    . HOH  B ?   965 .   -19.7742    14.9239    40.0286  0.0  0.0  ?  ?  ?  ?  ?  .    965  HOH B    O     1
+ATOM   2956 H   H1   . HOH  B ?   965 .   -19.5082    15.0038    39.1125  0.0  0.0  ?  ?  ?  ?  ?  .    965  HOH B   H1     1
+ATOM   2957 H   H2   . HOH  B ?   965 .   -20.6758    15.2449    40.0455  0.0  0.0  ?  ?  ?  ?  ?  .    965  HOH B   H2     1
+ATOM   2958 O   O    . HOH  B ?   966 .    10.3825    -1.1853    41.7333  0.0  0.0  ?  ?  ?  ?  ?  .    966  HOH B    O     1
+ATOM   2959 H   H1   . HOH  B ?   966 .    10.1640    -1.3186    40.8109  0.0  0.0  ?  ?  ?  ?  ?  .    966  HOH B   H1     1
+ATOM   2960 H   H2   . HOH  B ?   966 .    11.2447    -1.5881    41.8363  0.0  0.0  ?  ?  ?  ?  ?  .    966  HOH B   H2     1
+ATOM   2961 O   O    . HOH  B ?   967 .    -2.6995    -8.7589    38.2143  0.0  0.0  ?  ?  ?  ?  ?  .    967  HOH B    O     1
+ATOM   2962 H   H1   . HOH  B ?   967 .    -2.0965    -8.7105    38.9561  0.0  0.0  ?  ?  ?  ?  ?  .    967  HOH B   H1     1
+ATOM   2963 H   H2   . HOH  B ?   967 .    -2.4963    -9.5944    37.7939  0.0  0.0  ?  ?  ?  ?  ?  .    967  HOH B   H2     1
+ATOM   2964 O   O    . HOH  B ?   968 .     0.8596    10.2035    40.2452  0.0  0.0  ?  ?  ?  ?  ?  .    968  HOH B    O     1
+ATOM   2965 H   H1   . HOH  B ?   968 .     1.3815    10.2303    41.0471  0.0  0.0  ?  ?  ?  ?  ?  .    968  HOH B   H1     1
+ATOM   2966 H   H2   . HOH  B ?   968 .     0.3100    10.9859    40.2902  0.0  0.0  ?  ?  ?  ?  ?  .    968  HOH B   H2     1
+ATOM   2967 O   O    . HOH  B ?   969 .     1.6103    15.6812    38.4248  0.0  0.0  ?  ?  ?  ?  ?  .    969  HOH B    O     1
+ATOM   2968 H   H1   . HOH  B ?   969 .     2.4585    15.9205    38.0512  0.0  0.0  ?  ?  ?  ?  ?  .    969  HOH B   H1     1
+ATOM   2969 H   H2   . HOH  B ?   969 .     1.6256    14.7248    38.4619  0.0  0.0  ?  ?  ?  ?  ?  .    969  HOH B   H2     1
+ATOM   2970 O   O    . HOH  B ?   970 .    -2.4847     7.8097    40.2031  0.0  0.0  ?  ?  ?  ?  ?  .    970  HOH B    O     1
+ATOM   2971 H   H1   . HOH  B ?   970 .    -2.9477     7.2596    39.5712  0.0  0.0  ?  ?  ?  ?  ?  .    970  HOH B   H1     1
+ATOM   2972 H   H2   . HOH  B ?   970 .    -2.3141     8.6251    39.7318  0.0  0.0  ?  ?  ?  ?  ?  .    970  HOH B   H2     1
+ATOM   2973 O   O    . HOH  B ?   971 .   -17.8264    -8.3652    37.8242  0.0  0.0  ?  ?  ?  ?  ?  .    971  HOH B    O     1
+ATOM   2974 H   H1   . HOH  B ?   971 .   -17.8359    -7.7460    37.0943  0.0  0.0  ?  ?  ?  ?  ?  .    971  HOH B   H1     1
+ATOM   2975 H   H2   . HOH  B ?   971 .   -18.6511    -8.2072    38.2837  0.0  0.0  ?  ?  ?  ?  ?  .    971  HOH B   H2     1
+ATOM   2976 O   O    . HOH  B ?   972 .     5.6934    15.0942    40.3968  0.0  0.0  ?  ?  ?  ?  ?  .    972  HOH B    O     1
+ATOM   2977 H   H1   . HOH  B ?   972 .     5.8246    15.8442    39.8168  0.0  0.0  ?  ?  ?  ?  ?  .    972  HOH B   H1     1
+ATOM   2978 H   H2   . HOH  B ?   972 .     5.3068    14.4218    39.8359  0.0  0.0  ?  ?  ?  ?  ?  .    972  HOH B   H2     1
+ATOM   2979 O   O    . HOH  B ?   973 .   -16.9414     8.9028    37.1979  0.0  0.0  ?  ?  ?  ?  ?  .    973  HOH B    O     1
+ATOM   2980 H   H1   . HOH  B ?   973 .   -17.5752     9.5750    37.4482  0.0  0.0  ?  ?  ?  ?  ?  .    973  HOH B   H1     1
+ATOM   2981 H   H2   . HOH  B ?   973 .   -16.7352     9.0960    36.2834  0.0  0.0  ?  ?  ?  ?  ?  .    973  HOH B   H2     1
+ATOM   2982 O   O    . HOH  B ?   974 .     1.3407    -9.3680    36.7785  0.0  0.0  ?  ?  ?  ?  ?  .    974  HOH B    O     1
+ATOM   2983 H   H1   . HOH  B ?   974 .     1.1606   -10.1437    37.3096  0.0  0.0  ?  ?  ?  ?  ?  .    974  HOH B   H1     1
+ATOM   2984 H   H2   . HOH  B ?   974 .     2.2401    -9.4891    36.4742  0.0  0.0  ?  ?  ?  ?  ?  .    974  HOH B   H2     1
+ATOM   2985 O   O    . HOH  B ?   975 .   -19.8444    -4.6800    38.3035  0.0  0.0  ?  ?  ?  ?  ?  .    975  HOH B    O     1
+ATOM   2986 H   H1   . HOH  B ?   975 .   -19.5090    -4.3803    37.4586  0.0  0.0  ?  ?  ?  ?  ?  .    975  HOH B   H1     1
+ATOM   2987 H   H2   . HOH  B ?   975 .   -19.0704    -4.7315    38.8643  0.0  0.0  ?  ?  ?  ?  ?  .    975  HOH B   H2     1
+ATOM   2988 O   O    . HOH  B ?   976 .     0.4618    20.4772    27.8640  0.0  0.0  ?  ?  ?  ?  ?  .    976  HOH B    O     1
+ATOM   2989 H   H1   . HOH  B ?   976 .     0.5152    19.7724    27.2186  0.0  0.0  ?  ?  ?  ?  ?  .    976  HOH B   H1     1
+ATOM   2990 H   H2   . HOH  B ?   976 .     1.3680    20.7601    27.9859  0.0  0.0  ?  ?  ?  ?  ?  .    976  HOH B   H2     1
+ATOM   2991 O   O    . HOH  B ?   977 .   -15.7725    19.4362    23.8901  0.0  0.0  ?  ?  ?  ?  ?  .    977  HOH B    O     1
+ATOM   2992 H   H1   . HOH  B ?   977 .   -16.6564    19.7194    23.6562  0.0  0.0  ?  ?  ?  ?  ?  .    977  HOH B   H1     1
+ATOM   2993 H   H2   . HOH  B ?   977 .   -15.2930    19.4372    23.0616  0.0  0.0  ?  ?  ?  ?  ?  .    977  HOH B   H2     1
+ATOM   2994 O   O    . HOH  B ?   978 .   -10.0522    20.8029    24.9157  0.0  0.0  ?  ?  ?  ?  ?  .    978  HOH B    O     1
+ATOM   2995 H   H1   . HOH  B ?   978 .   -10.4215    21.5863    25.3233  0.0  0.0  ?  ?  ?  ?  ?  .    978  HOH B   H1     1
+ATOM   2996 H   H2   . HOH  B ?   978 .    -9.2439    20.6382    25.4012  0.0  0.0  ?  ?  ?  ?  ?  .    978  HOH B   H2     1
+ATOM   2997 O   O    . HOH  B ?   979 .    -6.3771    18.6277    15.2033  0.0  0.0  ?  ?  ?  ?  ?  .    979  HOH B    O     1
+ATOM   2998 H   H1   . HOH  B ?   979 .    -5.5721    19.1335    15.0924  0.0  0.0  ?  ?  ?  ?  ?  .    979  HOH B   H1     1
+ATOM   2999 H   H2   . HOH  B ?   979 .    -6.3418    17.9659    14.5126  0.0  0.0  ?  ?  ?  ?  ?  .    979  HOH B   H2     1
+ATOM   3000 O   O    . HOH  B ?   980 .   -11.6824    22.6346    18.4917  0.0  0.0  ?  ?  ?  ?  ?  .    980  HOH B    O     1
+ATOM   3001 H   H1   . HOH  B ?   980 .   -11.8112    23.3683    17.8906  0.0  0.0  ?  ?  ?  ?  ?  .    980  HOH B   H1     1
+ATOM   3002 H   H2   . HOH  B ?   980 .   -11.4238    23.0435    19.3176  0.0  0.0  ?  ?  ?  ?  ?  .    980  HOH B   H2     1
+ATOM   3003 O   O    . HOH  B ?   981 .     2.3970    22.6207     9.3767  0.0  0.0  ?  ?  ?  ?  ?  .    981  HOH B    O     1
+ATOM   3004 H   H1   . HOH  B ?   981 .     1.7965    21.9060     9.1651  0.0  0.0  ?  ?  ?  ?  ?  .    981  HOH B   H1     1
+ATOM   3005 H   H2   . HOH  B ?   981 .     1.9295    23.4131     9.1125  0.0  0.0  ?  ?  ?  ?  ?  .    981  HOH B   H2     1
+ATOM   3006 O   O    . HOH  B ?   982 .   -15.0745    22.1168    20.3429  0.0  0.0  ?  ?  ?  ?  ?  .    982  HOH B    O     1
+ATOM   3007 H   H1   . HOH  B ?   982 .   -15.9273    22.5144    20.1673  0.0  0.0  ?  ?  ?  ?  ?  .    982  HOH B   H1     1
+ATOM   3008 H   H2   . HOH  B ?   982 .   -14.5285    22.8431    20.6440  0.0  0.0  ?  ?  ?  ?  ?  .    982  HOH B   H2     1
+ATOM   3009 O   O    . HOH  B ?   983 .    -4.4033    22.1477    30.3309  0.0  0.0  ?  ?  ?  ?  ?  .    983  HOH B    O     1
+ATOM   3010 H   H1   . HOH  B ?   983 .    -4.5610    23.0890    30.2578  0.0  0.0  ?  ?  ?  ?  ?  .    983  HOH B   H1     1
+ATOM   3011 H   H2   . HOH  B ?   983 .    -3.6976    21.9735    29.7081  0.0  0.0  ?  ?  ?  ?  ?  .    983  HOH B   H2     1
+ATOM   3012 O   O    . HOH  B ?   984 .   -14.4470    19.4425     9.6000  0.0  0.0  ?  ?  ?  ?  ?  .    984  HOH B    O     1
+ATOM   3013 H   H1   . HOH  B ?   984 .   -13.7482    19.2757    10.2326  0.0  0.0  ?  ?  ?  ?  ?  .    984  HOH B   H1     1
+ATOM   3014 H   H2   . HOH  B ?   984 .   -14.3620    20.3721     9.3882  0.0  0.0  ?  ?  ?  ?  ?  .    984  HOH B   H2     1
+ATOM   3015 O   O    . HOH  B ?   985 .    -9.0284    20.4837    13.4697  0.0  0.0  ?  ?  ?  ?  ?  .    985  HOH B    O     1
+ATOM   3016 H   H1   . HOH  B ?   985 .    -8.7919    20.4827    14.3973  0.0  0.0  ?  ?  ?  ?  ?  .    985  HOH B   H1     1
+ATOM   3017 H   H2   . HOH  B ?   985 .    -8.6584    19.6702    13.1269  0.0  0.0  ?  ?  ?  ?  ?  .    985  HOH B   H2     1
+ATOM   3018 O   O    . HOH  B ?   986 .    -8.2651    21.4704     9.2805  0.0  0.0  ?  ?  ?  ?  ?  .    986  HOH B    O     1
+ATOM   3019 H   H1   . HOH  B ?   986 .    -8.2095    21.8299     8.3952  0.0  0.0  ?  ?  ?  ?  ?  .    986  HOH B   H1     1
+ATOM   3020 H   H2   . HOH  B ?   986 .    -7.8969    22.1537     9.8406  0.0  0.0  ?  ?  ?  ?  ?  .    986  HOH B   H2     1
+ATOM   3021 O   O    . HOH  B ?   987 .   -18.2943    20.9196    20.1903  0.0  0.0  ?  ?  ?  ?  ?  .    987  HOH B    O     1
+ATOM   3022 H   H1   . HOH  B ?   987 .   -18.1203    20.5446    19.3270  0.0  0.0  ?  ?  ?  ?  ?  .    987  HOH B   H1     1
+ATOM   3023 H   H2   . HOH  B ?   987 .   -17.9723    21.8190    20.1306  0.0  0.0  ?  ?  ?  ?  ?  .    987  HOH B   H2     1
+ATOM   3024 O   O    . HOH  B ?   988 .   -10.9625    21.1729    16.1869  0.0  0.0  ?  ?  ?  ?  ?  .    988  HOH B    O     1
+ATOM   3025 H   H1   . HOH  B ?   988 .   -10.0677    20.8331    16.1995  0.0  0.0  ?  ?  ?  ?  ?  .    988  HOH B   H1     1
+ATOM   3026 H   H2   . HOH  B ?   988 .   -11.1156    21.4790    17.0808  0.0  0.0  ?  ?  ?  ?  ?  .    988  HOH B   H2     1
+ATOM   3027 O   O    . HOH  B ?   989 .    -3.6438    19.9589    23.9932  0.0  0.0  ?  ?  ?  ?  ?  .    989  HOH B    O     1
+ATOM   3028 H   H1   . HOH  B ?   989 .    -3.5465    20.6671    24.6297  0.0  0.0  ?  ?  ?  ?  ?  .    989  HOH B   H1     1
+ATOM   3029 H   H2   . HOH  B ?   989 .    -4.2439    19.3413    24.4112  0.0  0.0  ?  ?  ?  ?  ?  .    989  HOH B   H2     1
+ATOM   3030 O   O    . HOH  B ?   990 .   -11.9714    23.9380    15.8113  0.0  0.0  ?  ?  ?  ?  ?  .    990  HOH B    O     1
+ATOM   3031 H   H1   . HOH  B ?   990 .   -12.0974    24.3124    14.9394  0.0  0.0  ?  ?  ?  ?  ?  .    990  HOH B   H1     1
+ATOM   3032 H   H2   . HOH  B ?   990 .   -11.7698    23.0163    15.6498  0.0  0.0  ?  ?  ?  ?  ?  .    990  HOH B   H2     1
+ATOM   3033 O   O    . HOH  B ?   991 .   -11.1757    21.4912    12.1950  0.0  0.0  ?  ?  ?  ?  ?  .    991  HOH B    O     1
+ATOM   3034 H   H1   . HOH  B ?   991 .   -10.3647    21.2977    12.6651  0.0  0.0  ?  ?  ?  ?  ?  .    991  HOH B   H1     1
+ATOM   3035 H   H2   . HOH  B ?   991 .   -11.0129    21.1895    11.3013  0.0  0.0  ?  ?  ?  ?  ?  .    991  HOH B   H2     1
+ATOM   3036 O   O    . HOH  B ?   992 .     7.7227    20.9862    20.5243  0.0  0.0  ?  ?  ?  ?  ?  .    992  HOH B    O     1
+ATOM   3037 H   H1   . HOH  B ?   992 .     7.8222    20.8196    21.4617  0.0  0.0  ?  ?  ?  ?  ?  .    992  HOH B   H1     1
+ATOM   3038 H   H2   . HOH  B ?   992 .     8.6140    20.9463    20.1776  0.0  0.0  ?  ?  ?  ?  ?  .    992  HOH B   H2     1
+ATOM   3039 O   O    . HOH  B ?   993 .   -17.8869    20.6922    17.3523  0.0  0.0  ?  ?  ?  ?  ?  .    993  HOH B    O     1
+ATOM   3040 H   H1   . HOH  B ?   993 .   -17.5962    21.5719    17.1118  0.0  0.0  ?  ?  ?  ?  ?  .    993  HOH B   H1     1
+ATOM   3041 H   H2   . HOH  B ?   993 .   -18.6870    20.5566    16.8448  0.0  0.0  ?  ?  ?  ?  ?  .    993  HOH B   H2     1
+ATOM   3042 O   O    . HOH  B ?   994 .   -11.2800    19.5338    19.9987  0.0  0.0  ?  ?  ?  ?  ?  .    994  HOH B    O     1
+ATOM   3043 H   H1   . HOH  B ?   994 .   -11.7893    20.3414    19.9305  0.0  0.0  ?  ?  ?  ?  ?  .    994  HOH B   H1     1
+ATOM   3044 H   H2   . HOH  B ?   994 .   -10.6698    19.6949    20.7184  0.0  0.0  ?  ?  ?  ?  ?  .    994  HOH B   H2     1
+ATOM   3045 O   O    . HOH  B ?   995 .    -7.9656    18.1990    12.2838  0.0  0.0  ?  ?  ?  ?  ?  .    995  HOH B    O     1
+ATOM   3046 H   H1   . HOH  B ?   995 .    -7.2876    17.6487    12.6759  0.0  0.0  ?  ?  ?  ?  ?  .    995  HOH B   H1     1
+ATOM   3047 H   H2   . HOH  B ?   995 .    -7.5779    18.5118    11.4665  0.0  0.0  ?  ?  ?  ?  ?  .    995  HOH B   H2     1
+ATOM   3048 O   O    . HOH  B ?   996 .   -15.5900    19.2278    16.9392  0.0  0.0  ?  ?  ?  ?  ?  .    996  HOH B    O     1
+ATOM   3049 H   H1   . HOH  B ?   996 .   -14.9324    19.7451    17.4042  0.0  0.0  ?  ?  ?  ?  ?  .    996  HOH B   H1     1
+ATOM   3050 H   H2   . HOH  B ?   996 .   -16.4086    19.7063    17.0706  0.0  0.0  ?  ?  ?  ?  ?  .    996  HOH B   H2     1
+ATOM   3051 O   O    . HOH  B ?   997 .   -18.1876    20.3014    22.9225  0.0  0.0  ?  ?  ?  ?  ?  .    997  HOH B    O     1
+ATOM   3052 H   H1   . HOH  B ?   997 .   -18.2737    20.6110    22.0208  0.0  0.0  ?  ?  ?  ?  ?  .    997  HOH B   H1     1
+ATOM   3053 H   H2   . HOH  B ?   997 .   -18.7227    20.9065    23.4361  0.0  0.0  ?  ?  ?  ?  ?  .    997  HOH B   H2     1
+ATOM   3054 O   O    . HOH  B ?   998 .    -0.3369    19.1928    21.4713  0.0  0.0  ?  ?  ?  ?  ?  .    998  HOH B    O     1
+ATOM   3055 H   H1   . HOH  B ?   998 .     0.5729    19.1573    21.1760  0.0  0.0  ?  ?  ?  ?  ?  .    998  HOH B   H1     1
+ATOM   3056 H   H2   . HOH  B ?   998 .    -0.5886    20.1100    21.3636  0.0  0.0  ?  ?  ?  ?  ?  .    998  HOH B   H2     1
+ATOM   3057 O   O    . HOH  B ?   999 .   -13.8276    20.8336    18.2973  0.0  0.0  ?  ?  ?  ?  ?  .    999  HOH B    O     1
+ATOM   3058 H   H1   . HOH  B ?   999 .   -13.0672    21.4096    18.2170  0.0  0.0  ?  ?  ?  ?  ?  .    999  HOH B   H1     1
+ATOM   3059 H   H2   . HOH  B ?   999 .   -14.3484    21.2206    19.0011  0.0  0.0  ?  ?  ?  ?  ?  .    999  HOH B   H2     1
+ATOM   3060 O   O    . HOH  B ?  1000 .   -13.3589    23.1169    12.2660  0.0  0.0  ?  ?  ?  ?  ?  .   1000  HOH B    O     1
+ATOM   3061 H   H1   . HOH  B ?  1000 .   -12.9938    23.8557    12.7529  0.0  0.0  ?  ?  ?  ?  ?  .   1000  HOH B   H1     1
+ATOM   3062 H   H2   . HOH  B ?  1000 .   -12.6333    22.4972    12.1905  0.0  0.0  ?  ?  ?  ?  ?  .   1000  HOH B   H2     1
+ATOM   3063 O   O    . HOH  B ?  1001 .    -3.8061    21.7777    26.1730  0.0  0.0  ?  ?  ?  ?  ?  .   1001  HOH B    O     1
+ATOM   3064 H   H1   . HOH  B ?  1001 .    -3.1379    21.8163    26.8572  0.0  0.0  ?  ?  ?  ?  ?  .   1001  HOH B   H1     1
+ATOM   3065 H   H2   . HOH  B ?  1001 .    -4.5701    21.3955    26.6048  0.0  0.0  ?  ?  ?  ?  ?  .   1001  HOH B   H2     1
+ATOM   3066 O   O    . HOH  B ?  1002 .    -3.1045    23.4191    10.6216  0.0  0.0  ?  ?  ?  ?  ?  .   1002  HOH B    O     1
+ATOM   3067 H   H1   . HOH  B ?  1002 .    -2.6986    22.5943    10.8883  0.0  0.0  ?  ?  ?  ?  ?  .   1002  HOH B   H1     1
+ATOM   3068 H   H2   . HOH  B ?  1002 .    -3.1593    23.3623     9.6677  0.0  0.0  ?  ?  ?  ?  ?  .   1002  HOH B   H2     1
+ATOM   3069 O   O    . HOH  B ?  1003 .    -8.3195    20.9959    32.5744  0.0  0.0  ?  ?  ?  ?  ?  .   1003  HOH B    O     1
+ATOM   3070 H   H1   . HOH  B ?  1003 .    -8.3358    21.2911    33.4848  0.0  0.0  ?  ?  ?  ?  ?  .   1003  HOH B   H1     1
+ATOM   3071 H   H2   . HOH  B ?  1003 .    -8.9774    21.5351    32.1354  0.0  0.0  ?  ?  ?  ?  ?  .   1003  HOH B   H2     1
+ATOM   3072 O   O    . HOH  B ?  1004 .    -1.2789    21.7903    21.2788  0.0  0.0  ?  ?  ?  ?  ?  .   1004  HOH B    O     1
+ATOM   3073 H   H1   . HOH  B ?  1004 .    -0.9724    22.5824    20.8373  0.0  0.0  ?  ?  ?  ?  ?  .   1004  HOH B   H1     1
+ATOM   3074 H   H2   . HOH  B ?  1004 .    -2.2035    21.7249    21.0400  0.0  0.0  ?  ?  ?  ?  ?  .   1004  HOH B   H2     1
+ATOM   3075 O   O    . HOH  B ?  1005 .   -10.6990    20.2859     9.7750  0.0  0.0  ?  ?  ?  ?  ?  .   1005  HOH B    O     1
+ATOM   3076 H   H1   . HOH  B ?  1005 .   -11.2238    20.5165     9.0084  0.0  0.0  ?  ?  ?  ?  ?  .   1005  HOH B   H1     1
+ATOM   3077 H   H2   . HOH  B ?  1005 .    -9.8564    20.7153     9.6270  0.0  0.0  ?  ?  ?  ?  ?  .   1005  HOH B   H2     1
+ATOM   3078 O   O    . HOH  B ?  1006 .    -9.1864    19.5728    28.7956  0.0  0.0  ?  ?  ?  ?  ?  .   1006  HOH B    O     1
+ATOM   3079 H   H1   . HOH  B ?  1006 .    -8.5216    19.9876    29.3454  0.0  0.0  ?  ?  ?  ?  ?  .   1006  HOH B   H1     1
+ATOM   3080 H   H2   . HOH  B ?  1006 .    -8.8361    19.6357    27.9070  0.0  0.0  ?  ?  ?  ?  ?  .   1006  HOH B   H2     1
+ATOM   3081 O   O    . HOH  B ?  1007 .   -16.0027    20.4227    29.7839  0.0  0.0  ?  ?  ?  ?  ?  .   1007  HOH B    O     1
+ATOM   3082 H   H1   . HOH  B ?  1007 .   -15.4013    21.0888    30.1167  0.0  0.0  ?  ?  ?  ?  ?  .   1007  HOH B   H1     1
+ATOM   3083 H   H2   . HOH  B ?  1007 .   -16.8017    20.9052    29.5716  0.0  0.0  ?  ?  ?  ?  ?  .   1007  HOH B   H2     1
+ATOM   3084 O   O    . HOH  B ?  1008 .   -18.9927    19.1616    35.7281  0.0  0.0  ?  ?  ?  ?  ?  .   1008  HOH B    O     1
+ATOM   3085 H   H1   . HOH  B ?  1008 .   -19.1390    20.0430    36.0716  0.0  0.0  ?  ?  ?  ?  ?  .   1008  HOH B   H1     1
+ATOM   3086 H   H2   . HOH  B ?  1008 .   -18.9289    19.2809    34.7805  0.0  0.0  ?  ?  ?  ?  ?  .   1008  HOH B   H2     1
+ATOM   3087 O   O    . HOH  B ?  1009 .   -10.1338    22.5950    31.3150  0.0  0.0  ?  ?  ?  ?  ?  .   1009  HOH B    O     1
+ATOM   3088 H   H1   . HOH  B ?  1009 .   -10.6991    22.1916    30.6562  0.0  0.0  ?  ?  ?  ?  ?  .   1009  HOH B   H1     1
+ATOM   3089 H   H2   . HOH  B ?  1009 .    -9.7054    23.3165    30.8544  0.0  0.0  ?  ?  ?  ?  ?  .   1009  HOH B   H2     1
+ATOM   3090 O   O    . HOH  B ?  1010 .   -13.5794    21.4446    36.3458  0.0  0.0  ?  ?  ?  ?  ?  .   1010  HOH B    O     1
+ATOM   3091 H   H1   . HOH  B ?  1010 .   -14.1852    21.5977    37.0709  0.0  0.0  ?  ?  ?  ?  ?  .   1010  HOH B   H1     1
+ATOM   3092 H   H2   . HOH  B ?  1010 .   -14.1165    21.0373    35.6662  0.0  0.0  ?  ?  ?  ?  ?  .   1010  HOH B   H2     1
+ATOM   3093 O   O    . HOH  B ?  1011 .     8.1481    18.8028    34.5940  0.0  0.0  ?  ?  ?  ?  ?  .   1011  HOH B    O     1
+ATOM   3094 H   H1   . HOH  B ?  1011 .     8.6111    19.4519    35.1237  0.0  0.0  ?  ?  ?  ?  ?  .   1011  HOH B   H1     1
+ATOM   3095 H   H2   . HOH  B ?  1011 .     8.7741    18.5586    33.9124  0.0  0.0  ?  ?  ?  ?  ?  .   1011  HOH B   H2     1
+ATOM   3096 O   O    . HOH  B ?  1012 .    -2.3596    21.2312    28.5657  0.0  0.0  ?  ?  ?  ?  ?  .   1012  HOH B    O     1
+ATOM   3097 H   H1   . HOH  B ?  1012 .    -2.6312    20.3138    28.5965  0.0  0.0  ?  ?  ?  ?  ?  .   1012  HOH B   H1     1
+ATOM   3098 H   H2   . HOH  B ?  1012 .    -1.4143    21.1968    28.4187  0.0  0.0  ?  ?  ?  ?  ?  .   1012  HOH B   H2     1
+ATOM   3099 O   O    . HOH  B ?  1013 .    -6.7168    20.5074    30.3517  0.0  0.0  ?  ?  ?  ?  ?  .   1013  HOH B    O     1
+ATOM   3100 H   H1   . HOH  B ?  1013 .    -5.9532    21.0760    30.4506  0.0  0.0  ?  ?  ?  ?  ?  .   1013  HOH B   H1     1
+ATOM   3101 H   H2   . HOH  B ?  1013 .    -7.2354    20.6625    31.1411  0.0  0.0  ?  ?  ?  ?  ?  .   1013  HOH B   H2     1
+ATOM   3102 O   O    . HOH  B ?  1014 .   -12.3212    21.7519    22.0305  0.0  0.0  ?  ?  ?  ?  ?  .   1014  HOH B    O     1
+ATOM   3103 H   H1   . HOH  B ?  1014 .   -11.8609    22.5692    21.8397  0.0  0.0  ?  ?  ?  ?  ?  .   1014  HOH B   H1     1
+ATOM   3104 H   H2   . HOH  B ?  1014 .   -12.8564    21.9515    22.7986  0.0  0.0  ?  ?  ?  ?  ?  .   1014  HOH B   H2     1
+ATOM   3105 O   O    . HOH  B ?  1015 .    -4.3407    18.9236    19.3733  0.0  0.0  ?  ?  ?  ?  ?  .   1015  HOH B    O     1
+ATOM   3106 H   H1   . HOH  B ?  1015 .    -3.7635    18.3285    19.8518  0.0  0.0  ?  ?  ?  ?  ?  .   1015  HOH B   H1     1
+ATOM   3107 H   H2   . HOH  B ?  1015 .    -4.3600    19.7189    19.9057  0.0  0.0  ?  ?  ?  ?  ?  .   1015  HOH B   H2     1
+ATOM   3108 O   O    . HOH  B ?  1016 .   -16.0539    22.4769    33.0853  0.0  0.0  ?  ?  ?  ?  ?  .   1016  HOH B    O     1
+ATOM   3109 H   H1   . HOH  B ?  1016 .   -16.9528    22.2783    32.8230  0.0  0.0  ?  ?  ?  ?  ?  .   1016  HOH B   H1     1
+ATOM   3110 H   H2   . HOH  B ?  1016 .   -15.7669    21.7002    33.5655  0.0  0.0  ?  ?  ?  ?  ?  .   1016  HOH B   H2     1
+ATOM   3111 O   O    . HOH  B ?  1017 .     0.7133    18.6154    30.7477  0.0  0.0  ?  ?  ?  ?  ?  .   1017  HOH B    O     1
+ATOM   3112 H   H1   . HOH  B ?  1017 .     0.3149    19.2412    30.1428  0.0  0.0  ?  ?  ?  ?  ?  .   1017  HOH B   H1     1
+ATOM   3113 H   H2   . HOH  B ?  1017 .     0.3033    18.8034    31.5919  0.0  0.0  ?  ?  ?  ?  ?  .   1017  HOH B   H2     1
+ATOM   3114 O   O    . HOH  B ?  1018 .     8.6824    19.3525    25.5598  0.0  0.0  ?  ?  ?  ?  ?  .   1018  HOH B    O     1
+ATOM   3115 H   H1   . HOH  B ?  1018 .     8.4337    18.4619    25.8074  0.0  0.0  ?  ?  ?  ?  ?  .   1018  HOH B   H1     1
+ATOM   3116 H   H2   . HOH  B ?  1018 .     8.1872    19.9144    26.1558  0.0  0.0  ?  ?  ?  ?  ?  .   1018  HOH B   H2     1
+ATOM   3117 O   O    . HOH  B ?  1019 .    -2.9977    22.7818     7.9326  0.0  0.0  ?  ?  ?  ?  ?  .   1019  HOH B    O     1
+ATOM   3118 H   H1   . HOH  B ?  1019 .    -3.0044    21.8442     8.1253  0.0  0.0  ?  ?  ?  ?  ?  .   1019  HOH B   H1     1
+ATOM   3119 H   H2   . HOH  B ?  1019 .    -3.3447    22.8464     7.0428  0.0  0.0  ?  ?  ?  ?  ?  .   1019  HOH B   H2     1
+ATOM   3120 O   O    . HOH  B ?  1020 .   -18.5883    21.7641    32.2425  0.0  0.0  ?  ?  ?  ?  ?  .   1020  HOH B    O     1
+ATOM   3121 H   H1   . HOH  B ?  1020 .   -18.6529    20.8393    32.4809  0.0  0.0  ?  ?  ?  ?  ?  .   1020  HOH B   H1     1
+ATOM   3122 H   H2   . HOH  B ?  1020 .   -18.5163    21.7615    31.2881  0.0  0.0  ?  ?  ?  ?  ?  .   1020  HOH B   H2     1
+ATOM   3123 O   O    . HOH  B ?  1021 .    -3.4837    21.4149    32.8660  0.0  0.0  ?  ?  ?  ?  ?  .   1021  HOH B    O     1
+ATOM   3124 H   H1   . HOH  B ?  1021 .    -2.7595    22.0167    33.0381  0.0  0.0  ?  ?  ?  ?  ?  .   1021  HOH B   H1     1
+ATOM   3125 H   H2   . HOH  B ?  1021 .    -3.8152    21.6776    32.0074  0.0  0.0  ?  ?  ?  ?  ?  .   1021  HOH B   H2     1
+ATOM   3126 O   O    . HOH  B ?  1022 .   -17.3282    23.3827    19.6430  0.0  0.0  ?  ?  ?  ?  ?  .   1022  HOH B    O     1
+ATOM   3127 H   H1   . HOH  B ?  1022 .   -17.2403    23.3412    18.6907  0.0  0.0  ?  ?  ?  ?  ?  .   1022  HOH B   H1     1
+ATOM   3128 H   H2   . HOH  B ?  1022 .   -17.4923    24.3073    19.8288  0.0  0.0  ?  ?  ?  ?  ?  .   1022  HOH B   H2     1
+ATOM   3129 O   O    . HOH  B ?  1023 .    -8.3380    20.1868    16.2854  0.0  0.0  ?  ?  ?  ?  ?  .   1023  HOH B    O     1
+ATOM   3130 H   H1   . HOH  B ?  1023 .    -7.6836    19.6491    15.8395  0.0  0.0  ?  ?  ?  ?  ?  .   1023  HOH B   H1     1
+ATOM   3131 H   H2   . HOH  B ?  1023 .    -8.0239    20.2481    17.1876  0.0  0.0  ?  ?  ?  ?  ?  .   1023  HOH B   H2     1
+ATOM   3132 O   O    . HOH  B ?  1024 .     0.5735    20.6374     8.4863  0.0  0.0  ?  ?  ?  ?  ?  .   1024  HOH B    O     1
+ATOM   3133 H   H1   . HOH  B ?  1024 .     0.3668    19.7556     8.7959  0.0  0.0  ?  ?  ?  ?  ?  .   1024  HOH B   H1     1
+ATOM   3134 H   H2   . HOH  B ?  1024 .    -0.2792    21.0551     8.3647  0.0  0.0  ?  ?  ?  ?  ?  .   1024  HOH B   H2     1
+ATOM   3135 O   O    . HOH  B ?  1025 .     7.1698    20.8894    27.4940  0.0  0.0  ?  ?  ?  ?  ?  .   1025  HOH B    O     1
+ATOM   3136 H   H1   . HOH  B ?  1025 .     6.4074    20.7691    28.0601  0.0  0.0  ?  ?  ?  ?  ?  .   1025  HOH B   H1     1
+ATOM   3137 H   H2   . HOH  B ?  1025 .     7.9084    20.9621    28.0985  0.0  0.0  ?  ?  ?  ?  ?  .   1025  HOH B   H2     1
+ATOM   3138 O   O    . HOH  B ?  1026 .   -18.6730    19.1647    32.9989  0.0  0.0  ?  ?  ?  ?  ?  .   1026  HOH B    O     1
+ATOM   3139 H   H1   . HOH  B ?  1026 .   -17.9939    18.7801    32.4447  0.0  0.0  ?  ?  ?  ?  ?  .   1026  HOH B   H1     1
+ATOM   3140 H   H2   . HOH  B ?  1026 .   -19.4197    18.5726    32.9091  0.0  0.0  ?  ?  ?  ?  ?  .   1026  HOH B   H2     1
+ATOM   3141 O   O    . HOH  B ?  1027 .    -9.4981    20.3181    22.1664  0.0  0.0  ?  ?  ?  ?  ?  .   1027  HOH B    O     1
+ATOM   3142 H   H1   . HOH  B ?  1027 .    -9.8853    20.4089    23.0371  0.0  0.0  ?  ?  ?  ?  ?  .   1027  HOH B   H1     1
+ATOM   3143 H   H2   . HOH  B ?  1027 .    -9.0817    21.1637    21.9996  0.0  0.0  ?  ?  ?  ?  ?  .   1027  HOH B   H2     1
+ATOM   3144 O   O    . HOH  B ?  1028 .    -7.2083    18.9396     9.7390  0.0  0.0  ?  ?  ?  ?  ?  .   1028  HOH B    O     1
+ATOM   3145 H   H1   . HOH  B ?  1028 .    -7.9067    18.4418     9.3140  0.0  0.0  ?  ?  ?  ?  ?  .   1028  HOH B   H1     1
+ATOM   3146 H   H2   . HOH  B ?  1028 .    -7.4398    19.8558     9.5869  0.0  0.0  ?  ?  ?  ?  ?  .   1028  HOH B   H2     1
+ATOM   3147 O   O    . HOH  B ?  1029 .   -16.6218    19.4611    11.2973  0.0  0.0  ?  ?  ?  ?  ?  .   1029  HOH B    O     1
+ATOM   3148 H   H1   . HOH  B ?  1029 .   -15.9665    19.3564    10.6074  0.0  0.0  ?  ?  ?  ?  ?  .   1029  HOH B   H1     1
+ATOM   3149 H   H2   . HOH  B ?  1029 .   -16.4287    20.3151    11.6841  0.0  0.0  ?  ?  ?  ?  ?  .   1029  HOH B   H2     1
+ATOM   3150 O   O    . HOH  B ?  1030 .    -6.8998    19.9190    18.7258  0.0  0.0  ?  ?  ?  ?  ?  .   1030  HOH B    O     1
+ATOM   3151 H   H1   . HOH  B ?  1030 .    -6.0387    19.5041    18.7766  0.0  0.0  ?  ?  ?  ?  ?  .   1030  HOH B   H1     1
+ATOM   3152 H   H2   . HOH  B ?  1030 .    -7.3952    19.5329    19.4481  0.0  0.0  ?  ?  ?  ?  ?  .   1030  HOH B   H2     1
+ATOM   3153 O   O    . HOH  B ?  1031 .   -13.1610    20.4647    26.2797  0.0  0.0  ?  ?  ?  ?  ?  .   1031  HOH B    O     1
+ATOM   3154 H   H1   . HOH  B ?  1031 .   -12.5996    19.7459    25.9891  0.0  0.0  ?  ?  ?  ?  ?  .   1031  HOH B   H1     1
+ATOM   3155 H   H2   . HOH  B ?  1031 .   -13.8021    20.0503    26.8571  0.0  0.0  ?  ?  ?  ?  ?  .   1031  HOH B   H2     1
+ATOM   3156 O   O    . HOH  B ?  1032 .     6.6688    18.7261    19.3627  0.0  0.0  ?  ?  ?  ?  ?  .   1032  HOH B    O     1
+ATOM   3157 H   H1   . HOH  B ?  1032 .     6.8969    18.0263    19.9747  0.0  0.0  ?  ?  ?  ?  ?  .   1032  HOH B   H1     1
+ATOM   3158 H   H2   . HOH  B ?  1032 .     6.9757    19.5267    19.7883  0.0  0.0  ?  ?  ?  ?  ?  .   1032  HOH B   H2     1
+ATOM   3159 O   O    . HOH  B ?  1033 .   -13.5277    23.6878     7.0698  0.0  0.0  ?  ?  ?  ?  ?  .   1033  HOH B    O     1
+ATOM   3160 H   H1   . HOH  B ?  1033 .   -13.0383    24.3168     7.5999  0.0  0.0  ?  ?  ?  ?  ?  .   1033  HOH B   H1     1
+ATOM   3161 H   H2   . HOH  B ?  1033 .   -13.8126    23.0193     7.6927  0.0  0.0  ?  ?  ?  ?  ?  .   1033  HOH B   H2     1
+ATOM   3162 O   O    . HOH  B ?  1034 .    -0.3067    18.9471    33.2452  0.0  0.0  ?  ?  ?  ?  ?  .   1034  HOH B    O     1
+ATOM   3163 H   H1   . HOH  B ?  1034 .    -0.9090    18.5597    33.8804  0.0  0.0  ?  ?  ?  ?  ?  .   1034  HOH B   H1     1
+ATOM   3164 H   H2   . HOH  B ?  1034 .    -0.0574    19.7865    33.6317  0.0  0.0  ?  ?  ?  ?  ?  .   1034  HOH B   H2     1
+ATOM   3165 O   O    . HOH  B ?  1035 .   -14.8098    20.2723    34.1797  0.0  0.0  ?  ?  ?  ?  ?  .   1035  HOH B    O     1
+ATOM   3166 H   H1   . HOH  B ?  1035 .   -14.1355    20.3046    33.5011  0.0  0.0  ?  ?  ?  ?  ?  .   1035  HOH B   H1     1
+ATOM   3167 H   H2   . HOH  B ?  1035 .   -15.1504    19.3787    34.1371  0.0  0.0  ?  ?  ?  ?  ?  .   1035  HOH B   H2     1
+ATOM   3168 O   O    . HOH  B ?  1036 .   -12.7684    20.4856    32.3253  0.0  0.0  ?  ?  ?  ?  ?  .   1036  HOH B    O     1
+ATOM   3169 H   H1   . HOH  B ?  1036 .   -12.5274    19.6458    31.9342  0.0  0.0  ?  ?  ?  ?  ?  .   1036  HOH B   H1     1
+ATOM   3170 H   H2   . HOH  B ?  1036 .   -12.0822    20.6555    32.9706  0.0  0.0  ?  ?  ?  ?  ?  .   1036  HOH B   H2     1
+ATOM   3171 O   O    . HOH  B ?  1037 .     5.2128    20.4185    29.5673  0.0  0.0  ?  ?  ?  ?  ?  .   1037  HOH B    O     1
+ATOM   3172 H   H1   . HOH  B ?  1037 .     5.8745    19.7357    29.6774  0.0  0.0  ?  ?  ?  ?  ?  .   1037  HOH B   H1     1
+ATOM   3173 H   H2   . HOH  B ?  1037 .     4.5536    20.2235    30.2334  0.0  0.0  ?  ?  ?  ?  ?  .   1037  HOH B   H2     1
+ATOM   3174 O   O    . HOH  B ?  1038 .   -11.3295    21.3145    29.2368  0.0  0.0  ?  ?  ?  ?  ?  .   1038  HOH B    O     1
+ATOM   3175 H   H1   . HOH  B ?  1038 .   -12.1331    20.7980    29.2964  0.0  0.0  ?  ?  ?  ?  ?  .   1038  HOH B   H1     1
+ATOM   3176 H   H2   . HOH  B ?  1038 .   -10.6399    20.6686    29.0837  0.0  0.0  ?  ?  ?  ?  ?  .   1038  HOH B   H2     1
+ATOM   3177 O   O    . HOH  B ?  1039 .    -8.8371    21.7141    35.2585  0.0  0.0  ?  ?  ?  ?  ?  .   1039  HOH B    O     1
+ATOM   3178 H   H1   . HOH  B ?  1039 .    -9.7168    21.3579    35.1340  0.0  0.0  ?  ?  ?  ?  ?  .   1039  HOH B   H1     1
+ATOM   3179 H   H2   . HOH  B ?  1039 .    -8.9710    22.5090    35.7746  0.0  0.0  ?  ?  ?  ?  ?  .   1039  HOH B   H2     1
+ATOM   3180 O   O    . HOH  B ?  1040 .    -5.5898    20.3175    27.7232  0.0  0.0  ?  ?  ?  ?  ?  .   1040  HOH B    O     1
+ATOM   3181 H   H1   . HOH  B ?  1040 .    -6.0476    20.5696    28.5251  0.0  0.0  ?  ?  ?  ?  ?  .   1040  HOH B   H1     1
+ATOM   3182 H   H2   . HOH  B ?  1040 .    -4.8454    19.7971    28.0253  0.0  0.0  ?  ?  ?  ?  ?  .   1040  HOH B   H2     1
+ATOM   3183 O   O    . HOH  B ?  1041 .    -4.4245    22.1408    35.3700  0.0  0.0  ?  ?  ?  ?  ?  .   1041  HOH B    O     1
+ATOM   3184 H   H1   . HOH  B ?  1041 .    -5.0912    21.5050    35.6297  0.0  0.0  ?  ?  ?  ?  ?  .   1041  HOH B   H1     1
+ATOM   3185 H   H2   . HOH  B ?  1041 .    -4.1262    21.8388    34.5120  0.0  0.0  ?  ?  ?  ?  ?  .   1041  HOH B   H2     1
+ATOM   3186 O   O    . HOH  B ?  1042 .    -7.9520    19.6958    26.3744  0.0  0.0  ?  ?  ?  ?  ?  .   1042  HOH B    O     1
+ATOM   3187 H   H1   . HOH  B ?  1042 .    -7.0535    19.9198    26.6169  0.0  0.0  ?  ?  ?  ?  ?  .   1042  HOH B   H1     1
+ATOM   3188 H   H2   . HOH  B ?  1042 .    -7.8626    18.9403    25.7935  0.0  0.0  ?  ?  ?  ?  ?  .   1042  HOH B   H2     1
+ATOM   3189 O   O    . HOH  B ?  1043 .   -11.3607    20.6410    34.7520  0.0  0.0  ?  ?  ?  ?  ?  .   1043  HOH B    O     1
+ATOM   3190 H   H1   . HOH  B ?  1043 .   -12.0511    20.9979    35.3108  0.0  0.0  ?  ?  ?  ?  ?  .   1043  HOH B   H1     1
+ATOM   3191 H   H2   . HOH  B ?  1043 .   -11.5062    19.6950    34.7653  0.0  0.0  ?  ?  ?  ?  ?  .   1043  HOH B   H2     1
+ATOM   3192 O   O    . HOH  B ?  1044 .     4.2957    21.7770    32.9823  0.0  0.0  ?  ?  ?  ?  ?  .   1044  HOH B    O     1
+ATOM   3193 H   H1   . HOH  B ?  1044 .     3.8967    21.2619    32.2811  0.0  0.0  ?  ?  ?  ?  ?  .   1044  HOH B   H1     1
+ATOM   3194 H   H2   . HOH  B ?  1044 .     4.8236    21.1467    33.4725  0.0  0.0  ?  ?  ?  ?  ?  .   1044  HOH B   H2     1
+ATOM   3195 O   O    . HOH  B ?  1045 .   -11.9366    20.7934     7.4596  0.0  0.0  ?  ?  ?  ?  ?  .   1045  HOH B    O     1
+ATOM   3196 H   H1   . HOH  B ?  1045 .   -12.8038    20.6661     7.0747  0.0  0.0  ?  ?  ?  ?  ?  .   1045  HOH B   H1     1
+ATOM   3197 H   H2   . HOH  B ?  1045 .   -11.3781    21.0312     6.7195  0.0  0.0  ?  ?  ?  ?  ?  .   1045  HOH B   H2     1
+ATOM   3198 O   O    . HOH  B ?  1046 .   -14.5689    18.8920    28.0211  0.0  0.0  ?  ?  ?  ?  ?  .   1046  HOH B    O     1
+ATOM   3199 H   H1   . HOH  B ?  1046 .   -15.1609    19.3647    28.6061  0.0  0.0  ?  ?  ?  ?  ?  .   1046  HOH B   H1     1
+ATOM   3200 H   H2   . HOH  B ?  1046 .   -13.9146    18.5053    28.6030  0.0  0.0  ?  ?  ?  ?  ?  .   1046  HOH B   H2     1
+ATOM   3201 O   O    . HOH  B ?  1047 .     6.7384    23.7865    16.9287  0.0  0.0  ?  ?  ?  ?  ?  .   1047  HOH B    O     1
+ATOM   3202 H   H1   . HOH  B ?  1047 .     7.1626    22.9882    16.6142  0.0  0.0  ?  ?  ?  ?  ?  .   1047  HOH B   H1     1
+ATOM   3203 H   H2   . HOH  B ?  1047 .     6.7801    23.7205    17.8827  0.0  0.0  ?  ?  ?  ?  ?  .   1047  HOH B   H2     1
+ATOM   3204 O   O    . HOH  B ?  1048 .     4.1959    20.1024    16.9463  0.0  0.0  ?  ?  ?  ?  ?  .   1048  HOH B    O     1
+ATOM   3205 H   H1   . HOH  B ?  1048 .     3.4756    20.5984    16.5574  0.0  0.0  ?  ?  ?  ?  ?  .   1048  HOH B   H1     1
+ATOM   3206 H   H2   . HOH  B ?  1048 .     4.4598    19.4865    16.2627  0.0  0.0  ?  ?  ?  ?  ?  .   1048  HOH B   H2     1
+ATOM   3207 O   O    . HOH  B ?  1049 .     6.6907    21.7416    10.5893  0.0  0.0  ?  ?  ?  ?  ?  .   1049  HOH B    O     1
+ATOM   3208 H   H1   . HOH  B ?  1049 .     7.1948    20.9332    10.4971  0.0  0.0  ?  ?  ?  ?  ?  .   1049  HOH B   H1     1
+ATOM   3209 H   H2   . HOH  B ?  1049 .     6.0263    21.6898     9.9022  0.0  0.0  ?  ?  ?  ?  ?  .   1049  HOH B   H2     1
+ATOM   3210 O   O    . HOH  B ?  1050 .   -14.1746    21.8273    24.1341  0.0  0.0  ?  ?  ?  ?  ?  .   1050  HOH B    O     1
+ATOM   3211 H   H1   . HOH  B ?  1050 .   -13.7633    21.5140    24.9396  0.0  0.0  ?  ?  ?  ?  ?  .   1050  HOH B   H1     1
+ATOM   3212 H   H2   . HOH  B ?  1050 .   -14.9080    21.2290    23.9907  0.0  0.0  ?  ?  ?  ?  ?  .   1050  HOH B   H2     1
+ATOM   3213 O   O    . HOH  B ?  1051 .     8.1540    19.5019    10.7222  0.0  0.0  ?  ?  ?  ?  ?  .   1051  HOH B    O     1
+ATOM   3214 H   H1   . HOH  B ?  1051 .     8.6558    19.0998    10.0133  0.0  0.0  ?  ?  ?  ?  ?  .   1051  HOH B   H1     1
+ATOM   3215 H   H2   . HOH  B ?  1051 .     8.5174    19.1191    11.5207  0.0  0.0  ?  ?  ?  ?  ?  .   1051  HOH B   H2     1
+ATOM   3216 O   O    . HOH  B ?  1052 .   -19.6113    21.8551    10.0491  0.0  0.0  ?  ?  ?  ?  ?  .   1052  HOH B    O     1
+ATOM   3217 H   H1   . HOH  B ?  1052 .   -20.0172    22.0185     9.1978  0.0  0.0  ?  ?  ?  ?  ?  .   1052  HOH B   H1     1
+ATOM   3218 H   H2   . HOH  B ?  1052 .   -19.6653    20.9062    10.1626  0.0  0.0  ?  ?  ?  ?  ?  .   1052  HOH B   H2     1
+ATOM   3219 O   O    . HOH  B ?  1053 .     6.2523    21.8119    25.0767  0.0  0.0  ?  ?  ?  ?  ?  .   1053  HOH B    O     1
+ATOM   3220 H   H1   . HOH  B ?  1053 .     5.4275    21.3401    24.9611  0.0  0.0  ?  ?  ?  ?  ?  .   1053  HOH B   H1     1
+ATOM   3221 H   H2   . HOH  B ?  1053 .     6.5524    21.5603    25.9502  0.0  0.0  ?  ?  ?  ?  ?  .   1053  HOH B   H2     1
+ATOM   3222 O   O    . HOH  B ?  1054 .     0.6358    19.6279    15.7206  0.0  0.0  ?  ?  ?  ?  ?  .   1054  HOH B    O     1
+ATOM   3223 H   H1   . HOH  B ?  1054 .     0.7961    19.7509    16.6562  0.0  0.0  ?  ?  ?  ?  ?  .   1054  HOH B   H1     1
+ATOM   3224 H   H2   . HOH  B ?  1054 .     0.0929    18.8410    15.6716  0.0  0.0  ?  ?  ?  ?  ?  .   1054  HOH B   H2     1
+ATOM   3225 O   O    . HOH  B ?  1055 .     3.6365    22.6120    37.3142  0.0  0.0  ?  ?  ?  ?  ?  .   1055  HOH B    O     1
+ATOM   3226 H   H1   . HOH  B ?  1055 .     3.7804    23.3872    36.7714  0.0  0.0  ?  ?  ?  ?  ?  .   1055  HOH B   H1     1
+ATOM   3227 H   H2   . HOH  B ?  1055 .     2.7922    22.7685    37.7372  0.0  0.0  ?  ?  ?  ?  ?  .   1055  HOH B   H2     1
+ATOM   3228 O   O    . HOH  B ?  1056 .     7.0078    18.3776    29.7161  0.0  0.0  ?  ?  ?  ?  ?  .   1056  HOH B    O     1
+ATOM   3229 H   H1   . HOH  B ?  1056 .     6.5459    17.7840    29.1240  0.0  0.0  ?  ?  ?  ?  ?  .   1056  HOH B   H1     1
+ATOM   3230 H   H2   . HOH  B ?  1056 .     7.4553    17.7998    30.3343  0.0  0.0  ?  ?  ?  ?  ?  .   1056  HOH B   H2     1
+ATOM   3231 O   O    . HOH  B ?  1057 .     4.2476    18.9570    26.8702  0.0  0.0  ?  ?  ?  ?  ?  .   1057  HOH B    O     1
+ATOM   3232 H   H1   . HOH  B ?  1057 .     4.3364    19.2551    25.9649  0.0  0.0  ?  ?  ?  ?  ?  .   1057  HOH B   H1     1
+ATOM   3233 H   H2   . HOH  B ?  1057 .     3.7715    19.6618    27.3093  0.0  0.0  ?  ?  ?  ?  ?  .   1057  HOH B   H2     1
+ATOM   3234 O   O    . HOH  B ?  1058 .   -14.3133    19.8677    21.6355  0.0  0.0  ?  ?  ?  ?  ?  .   1058  HOH B    O     1
+ATOM   3235 H   H1   . HOH  B ?  1058 .   -13.4866    20.2869    21.8743  0.0  0.0  ?  ?  ?  ?  ?  .   1058  HOH B   H1     1
+ATOM   3236 H   H2   . HOH  B ?  1058 .   -14.7862    20.5354    21.1387  0.0  0.0  ?  ?  ?  ?  ?  .   1058  HOH B   H2     1
+ATOM   3237 O   O    . HOH  B ?  1059 .    -7.8946    22.9204     6.9751  0.0  0.0  ?  ?  ?  ?  ?  .   1059  HOH B    O     1
+ATOM   3238 H   H1   . HOH  B ?  1059 .    -8.4288    23.6872     6.7682  0.0  0.0  ?  ?  ?  ?  ?  .   1059  HOH B   H1     1
+ATOM   3239 H   H2   . HOH  B ?  1059 .    -7.6732    22.5451     6.1228  0.0  0.0  ?  ?  ?  ?  ?  .   1059  HOH B   H2     1
+ATOM   3240 O   O    . HOH  B ?  1060 .     4.1612    20.0123    24.3351  0.0  0.0  ?  ?  ?  ?  ?  .   1060  HOH B    O     1
+ATOM   3241 H   H1   . HOH  B ?  1060 .     4.4311    20.2309    23.4431  0.0  0.0  ?  ?  ?  ?  ?  .   1060  HOH B   H1     1
+ATOM   3242 H   H2   . HOH  B ?  1060 .     3.4514    19.3799    24.2229  0.0  0.0  ?  ?  ?  ?  ?  .   1060  HOH B   H2     1
+ATOM   3243 O   O    . HOH  B ?  1061 .   -11.4925    22.5599    26.7328  0.0  0.0  ?  ?  ?  ?  ?  .   1061  HOH B    O     1
+ATOM   3244 H   H1   . HOH  B ?  1061 .   -11.2996    22.4082    27.6580  0.0  0.0  ?  ?  ?  ?  ?  .   1061  HOH B   H1     1
+ATOM   3245 H   H2   . HOH  B ?  1061 .   -12.1716    21.9194    26.5211  0.0  0.0  ?  ?  ?  ?  ?  .   1061  HOH B   H2     1
+ATOM   3246 O   O    . HOH  B ?  1062 .     1.2376    20.0956    18.3354  0.0  0.0  ?  ?  ?  ?  ?  .   1062  HOH B    O     1
+ATOM   3247 H   H1   . HOH  B ?  1062 .     1.5969    19.9260    19.2062  0.0  0.0  ?  ?  ?  ?  ?  .   1062  HOH B   H1     1
+ATOM   3248 H   H2   . HOH  B ?  1062 .     1.6071    20.9420    18.0839  0.0  0.0  ?  ?  ?  ?  ?  .   1062  HOH B   H2     1
+ATOM   3249 O   O    . HOH  B ?  1063 .     7.9585    21.6175    15.8336  0.0  0.0  ?  ?  ?  ?  ?  .   1063  HOH B    O     1
+ATOM   3250 H   H1   . HOH  B ?  1063 .     7.9355    20.7493    16.2358  0.0  0.0  ?  ?  ?  ?  ?  .   1063  HOH B   H1     1
+ATOM   3251 H   H2   . HOH  B ?  1063 .     7.6225    21.4806    14.9478  0.0  0.0  ?  ?  ?  ?  ?  .   1063  HOH B   H2     1
+ATOM   3252 O   O    . HOH  B ?  1064 .   -18.2336    22.0311    29.4792  0.0  0.0  ?  ?  ?  ?  ?  .   1064  HOH B    O     1
+ATOM   3253 H   H1   . HOH  B ?  1064 .   -18.7684    21.7793    28.7264  0.0  0.0  ?  ?  ?  ?  ?  .   1064  HOH B   H1     1
+ATOM   3254 H   H2   . HOH  B ?  1064 .   -18.1083    22.9749    29.3796  0.0  0.0  ?  ?  ?  ?  ?  .   1064  HOH B   H2     1
+ATOM   3255 O   O    . HOH  B ?  1065 .   -14.6502    22.1287     9.0280  0.0  0.0  ?  ?  ?  ?  ?  .   1065  HOH B    O     1
+ATOM   3256 H   H1   . HOH  B ?  1065 .   -14.5818    22.9177     9.5656  0.0  0.0  ?  ?  ?  ?  ?  .   1065  HOH B   H1     1
+ATOM   3257 H   H2   . HOH  B ?  1065 .   -15.5839    22.0524     8.8314  0.0  0.0  ?  ?  ?  ?  ?  .   1065  HOH B   H2     1
+ATOM   3258 O   O    . HOH  B ?  1066 .    -0.3278    22.0148    14.5880  0.0  0.0  ?  ?  ?  ?  ?  .   1066  HOH B    O     1
+ATOM   3259 H   H1   . HOH  B ?  1066 .    -0.0611    21.2156    15.0424  0.0  0.0  ?  ?  ?  ?  ?  .   1066  HOH B   H1     1
+ATOM   3260 H   H2   . HOH  B ?  1066 .    -1.2712    22.0732    14.7387  0.0  0.0  ?  ?  ?  ?  ?  .   1066  HOH B   H2     1
+ATOM   3261 O   O    . HOH  B ?  1067 .    -5.9560    22.5139    18.5797  0.0  0.0  ?  ?  ?  ?  ?  .   1067  HOH B    O     1
+ATOM   3262 H   H1   . HOH  B ?  1067 .    -5.2353    22.2550    18.0054  0.0  0.0  ?  ?  ?  ?  ?  .   1067  HOH B   H1     1
+ATOM   3263 H   H2   . HOH  B ?  1067 .    -6.4364    21.7022    18.7428  0.0  0.0  ?  ?  ?  ?  ?  .   1067  HOH B   H2     1
+ATOM   3264 O   O    . HOH  B ?  1068 .     4.4455    21.9460    13.6159  0.0  0.0  ?  ?  ?  ?  ?  .   1068  HOH B    O     1
+ATOM   3265 H   H1   . HOH  B ?  1068 .     3.8758    21.1847    13.7260  0.0  0.0  ?  ?  ?  ?  ?  .   1068  HOH B   H1     1
+ATOM   3266 H   H2   . HOH  B ?  1068 .     5.3257    21.5780    13.5390  0.0  0.0  ?  ?  ?  ?  ?  .   1068  HOH B   H2     1
+ATOM   3267 O   O    . HOH  B ?  1069 .     4.2390    23.5537    15.8538  0.0  0.0  ?  ?  ?  ?  ?  .   1069  HOH B    O     1
+ATOM   3268 H   H1   . HOH  B ?  1069 .     4.2794    23.1296    14.9966  0.0  0.0  ?  ?  ?  ?  ?  .   1069  HOH B   H1     1
+ATOM   3269 H   H2   . HOH  B ?  1069 .     5.1541    23.6482    16.1182  0.0  0.0  ?  ?  ?  ?  ?  .   1069  HOH B   H2     1
+ATOM   3270 O   O    . HOH  B ?  1070 .     2.4456    19.1301    20.8614  0.0  0.0  ?  ?  ?  ?  ?  .   1070  HOH B    O     1
+ATOM   3271 H   H1   . HOH  B ?  1070 .     2.8390    18.5187    20.2388  0.0  0.0  ?  ?  ?  ?  ?  .   1070  HOH B   H1     1
+ATOM   3272 H   H2   . HOH  B ?  1070 .     3.1860    19.6253    21.2119  0.0  0.0  ?  ?  ?  ?  ?  .   1070  HOH B   H2     1
+ATOM   3273 O   O    . HOH  B ?  1071 .     4.8397    20.3760    21.7146  0.0  0.0  ?  ?  ?  ?  ?  .   1071  HOH B    O     1
+ATOM   3274 H   H1   . HOH  B ?  1071 .     5.7780    20.2855    21.8809  0.0  0.0  ?  ?  ?  ?  ?  .   1071  HOH B   H1     1
+ATOM   3275 H   H2   . HOH  B ?  1071 .     4.7877    20.8609    20.8909  0.0  0.0  ?  ?  ?  ?  ?  .   1071  HOH B   H2     1
+ATOM   3276 O   O    . HOH  B ?  1072 .    -1.8844    21.0032    11.0438  0.0  0.0  ?  ?  ?  ?  ?  .   1072  HOH B    O     1
+ATOM   3277 H   H1   . HOH  B ?  1072 .    -2.1828    20.2985    11.6188  0.0  0.0  ?  ?  ?  ?  ?  .   1072  HOH B   H1     1
+ATOM   3278 H   H2   . HOH  B ?  1072 .    -1.0206    21.2393    11.3818  0.0  0.0  ?  ?  ?  ?  ?  .   1072  HOH B   H2     1
+ATOM   3279 O   O    . HOH  B ?  1073 .    -3.2902    21.8782    17.6542  0.0  0.0  ?  ?  ?  ?  ?  .   1073  HOH B    O     1
+ATOM   3280 H   H1   . HOH  B ?  1073 .    -3.1644    22.5331    18.3408  0.0  0.0  ?  ?  ?  ?  ?  .   1073  HOH B   H1     1
+ATOM   3281 H   H2   . HOH  B ?  1073 .    -2.6799    21.1756    17.8780  0.0  0.0  ?  ?  ?  ?  ?  .   1073  HOH B   H2     1
+ATOM   3282 O   O    . HOH  B ?  1074 .     2.1887    23.0419    34.1991  0.0  0.0  ?  ?  ?  ?  ?  .   1074  HOH B    O     1
+ATOM   3283 H   H1   . HOH  B ?  1074 .     2.9276    22.6367    33.7452  0.0  0.0  ?  ?  ?  ?  ?  .   1074  HOH B   H1     1
+ATOM   3284 H   H2   . HOH  B ?  1074 .     1.7742    23.5948    33.5368  0.0  0.0  ?  ?  ?  ?  ?  .   1074  HOH B   H2     1
+ATOM   3285 O   O    . HOH  B ?  1075 .     9.9135    23.5878    16.0707  0.0  0.0  ?  ?  ?  ?  ?  .   1075  HOH B    O     1
+ATOM   3286 H   H1   . HOH  B ?  1075 .     9.3336    22.8345    15.9589  0.0  0.0  ?  ?  ?  ?  ?  .   1075  HOH B   H1     1
+ATOM   3287 H   H2   . HOH  B ?  1075 .     9.3878    24.3384    15.7942  0.0  0.0  ?  ?  ?  ?  ?  .   1075  HOH B   H2     1
+ATOM   3288 O   O    . HOH  B ?  1076 .   -12.3073    19.8890    14.0938  0.0  0.0  ?  ?  ?  ?  ?  .   1076  HOH B    O     1
+ATOM   3289 H   H1   . HOH  B ?  1076 .   -11.9079    20.1872    14.9109  0.0  0.0  ?  ?  ?  ?  ?  .   1076  HOH B   H1     1
+ATOM   3290 H   H2   . HOH  B ?  1076 .   -12.0130    20.5213    13.4381  0.0  0.0  ?  ?  ?  ?  ?  .   1076  HOH B   H2     1
+ATOM   3291 O   O    . HOH  B ?  1077 .    -6.4904    20.4649    35.9247  0.0  0.0  ?  ?  ?  ?  ?  .   1077  HOH B    O     1
+ATOM   3292 H   H1   . HOH  B ?  1077 .    -7.3211    20.8885    35.7086  0.0  0.0  ?  ?  ?  ?  ?  .   1077  HOH B   H1     1
+ATOM   3293 H   H2   . HOH  B ?  1077 .    -6.5949    20.1808    36.8328  0.0  0.0  ?  ?  ?  ?  ?  .   1077  HOH B   H2     1
+ATOM   3294 O   O    . HOH  B ?  1078 .     3.4824    20.1346    36.1173  0.0  0.0  ?  ?  ?  ?  ?  .   1078  HOH B    O     1
+ATOM   3295 H   H1   . HOH  B ?  1078 .     4.2508    20.0630    35.5511  0.0  0.0  ?  ?  ?  ?  ?  .   1078  HOH B   H1     1
+ATOM   3296 H   H2   . HOH  B ?  1078 .     3.5569    21.0024    36.5144  0.0  0.0  ?  ?  ?  ?  ?  .   1078  HOH B   H2     1
+ATOM   3297 O   O    . HOH  B ?  1079 .     6.8751    21.3497     6.6223  0.0  0.0  ?  ?  ?  ?  ?  .   1079  HOH B    O     1
+ATOM   3298 H   H1   . HOH  B ?  1079 .     6.1524    21.3387     7.2498  0.0  0.0  ?  ?  ?  ?  ?  .   1079  HOH B   H1     1
+ATOM   3299 H   H2   . HOH  B ?  1079 .     6.4551    21.4984     5.7751  0.0  0.0  ?  ?  ?  ?  ?  .   1079  HOH B   H2     1
+ATOM   3300 O   O    . HOH  B ?  1080 .    -1.6023    23.1131    34.0863  0.0  0.0  ?  ?  ?  ?  ?  .   1080  HOH B    O     1
+ATOM   3301 H   H1   . HOH  B ?  1080 .    -0.9852    22.4018    34.2580  0.0  0.0  ?  ?  ?  ?  ?  .   1080  HOH B   H1     1
+ATOM   3302 H   H2   . HOH  B ?  1080 .    -1.8362    23.4425    34.9541  0.0  0.0  ?  ?  ?  ?  ?  .   1080  HOH B   H2     1
+ATOM   3303 O   O    . HOH  B ?  1081 .     7.6101    20.4332    23.1418  0.0  0.0  ?  ?  ?  ?  ?  .   1081  HOH B    O     1
+ATOM   3304 H   H1   . HOH  B ?  1081 .     8.1538    19.8889    23.7114  0.0  0.0  ?  ?  ?  ?  ?  .   1081  HOH B   H1     1
+ATOM   3305 H   H2   . HOH  B ?  1081 .     7.1503    21.0222    23.7401  0.0  0.0  ?  ?  ?  ?  ?  .   1081  HOH B   H2     1
+ATOM   3306 O   O    . HOH  B ?  1082 .     9.5877    20.7495    35.8706  0.0  0.0  ?  ?  ?  ?  ?  .   1082  HOH B    O     1
+ATOM   3307 H   H1   . HOH  B ?  1082 .     9.0871    21.2210    36.5363  0.0  0.0  ?  ?  ?  ?  ?  .   1082  HOH B   H1     1
+ATOM   3308 H   H2   . HOH  B ?  1082 .     9.6904    21.3790    35.1569  0.0  0.0  ?  ?  ?  ?  ?  .   1082  HOH B   H2     1
+ATOM   3309 O   O    . HOH  B ?  1083 .     3.7409    23.7224    11.6369  0.0  0.0  ?  ?  ?  ?  ?  .   1083  HOH B    O     1
+ATOM   3310 H   H1   . HOH  B ?  1083 .     3.2472    23.2520    10.9652  0.0  0.0  ?  ?  ?  ?  ?  .   1083  HOH B   H1     1
+ATOM   3311 H   H2   . HOH  B ?  1083 .     3.9726    23.0512    12.2787  0.0  0.0  ?  ?  ?  ?  ?  .   1083  HOH B   H2     1
+ATOM   3312 O   O    . HOH  B ?  1084 .     2.2124    22.3882    17.2304  0.0  0.0  ?  ?  ?  ?  ?  .   1084  HOH B    O     1
+ATOM   3313 H   H1   . HOH  B ?  1084 .     2.9268    22.7764    16.7251  0.0  0.0  ?  ?  ?  ?  ?  .   1084  HOH B   H1     1
+ATOM   3314 H   H2   . HOH  B ?  1084 .     1.6817    23.1348    17.5082  0.0  0.0  ?  ?  ?  ?  ?  .   1084  HOH B   H2     1
+ATOM   3315 O   O    . HOH  B ?  1085 .     3.1615    21.3484    27.9996  0.0  0.0  ?  ?  ?  ?  ?  .   1085  HOH B    O     1
+ATOM   3316 H   H1   . HOH  B ?  1085 .     3.3747    22.2429    27.7339  0.0  0.0  ?  ?  ?  ?  ?  .   1085  HOH B   H1     1
+ATOM   3317 H   H2   . HOH  B ?  1085 .     3.8581    21.1068    28.6100  0.0  0.0  ?  ?  ?  ?  ?  .   1085  HOH B   H2     1
+ATOM   3318 O   O    . HOH  B ?  1086 .    -4.0507    20.8970    21.3138  0.0  0.0  ?  ?  ?  ?  ?  .   1086  HOH B    O     1
+ATOM   3319 H   H1   . HOH  B ?  1086 .    -3.8513    20.4711    22.1475  0.0  0.0  ?  ?  ?  ?  ?  .   1086  HOH B   H1     1
+ATOM   3320 H   H2   . HOH  B ?  1086 .    -4.6799    21.5824    21.5388  0.0  0.0  ?  ?  ?  ?  ?  .   1086  HOH B   H2     1
+ATOM   3321 O   O    . HOH  B ?  1087 .   -14.3472    22.2771    30.9514  0.0  0.0  ?  ?  ?  ?  ?  .   1087  HOH B    O     1
+ATOM   3322 H   H1   . HOH  B ?  1087 .   -13.6744    21.7404    31.3703  0.0  0.0  ?  ?  ?  ?  ?  .   1087  HOH B   H1     1
+ATOM   3323 H   H2   . HOH  B ?  1087 .   -14.9149    22.5547    31.6704  0.0  0.0  ?  ?  ?  ?  ?  .   1087  HOH B   H2     1
+ATOM   3324 O   O    . HOH  B ?  1088 .   -19.8251    22.0686    24.3684  0.0  0.0  ?  ?  ?  ?  ?  .   1088  HOH B    O     1
+ATOM   3325 H   H1   . HOH  B ?  1088 .   -20.7732    21.9826    24.2683  0.0  0.0  ?  ?  ?  ?  ?  .   1088  HOH B   H1     1
+ATOM   3326 H   H2   . HOH  B ?  1088 .   -19.6369    22.9697    24.1062  0.0  0.0  ?  ?  ?  ?  ?  .   1088  HOH B   H2     1
+ATOM   3327 O   O    . HOH  B ?  1089 .   -15.8776    21.9045    12.1687  0.0  0.0  ?  ?  ?  ?  ?  .   1089  HOH B    O     1
+ATOM   3328 H   H1   . HOH  B ?  1089 .   -14.9840    22.2221    12.2986  0.0  0.0  ?  ?  ?  ?  ?  .   1089  HOH B   H1     1
+ATOM   3329 H   H2   . HOH  B ?  1089 .   -16.4123    22.6979    12.1395  0.0  0.0  ?  ?  ?  ?  ?  .   1089  HOH B   H2     1
+ATOM   3330 O   O    . HOH  B ?  1090 .    -1.3652    18.3399    23.8624  0.0  0.0  ?  ?  ?  ?  ?  .   1090  HOH B    O     1
+ATOM   3331 H   H1   . HOH  B ?  1090 .    -0.9303    18.6229    23.0580  0.0  0.0  ?  ?  ?  ?  ?  .   1090  HOH B   H1     1
+ATOM   3332 H   H2   . HOH  B ?  1090 .    -2.1310    18.9096    23.9343  0.0  0.0  ?  ?  ?  ?  ?  .   1090  HOH B   H2     1
+ATOM   3333 O   O    . HOH  B ?  1091 .    -3.9954    19.8354    14.6927  0.0  0.0  ?  ?  ?  ?  ?  .   1091  HOH B    O     1
+ATOM   3334 H   H1   . HOH  B ?  1091 .    -3.7092    19.5211    13.8350  0.0  0.0  ?  ?  ?  ?  ?  .   1091  HOH B   H1     1
+ATOM   3335 H   H2   . HOH  B ?  1091 .    -3.7134    20.7497    14.7195  0.0  0.0  ?  ?  ?  ?  ?  .   1091  HOH B   H2     1
+ATOM   3336 O   O    . HOH  B ?  1092 .    -3.0622    22.3819    15.0080  0.0  0.0  ?  ?  ?  ?  ?  .   1092  HOH B    O     1
+ATOM   3337 H   H1   . HOH  B ?  1092 .    -3.7009    23.0438    14.7432  0.0  0.0  ?  ?  ?  ?  ?  .   1092  HOH B   H1     1
+ATOM   3338 H   H2   . HOH  B ?  1092 .    -3.1731    22.3070    15.9558  0.0  0.0  ?  ?  ?  ?  ?  .   1092  HOH B   H2     1
+ATOM   3339 O   O    . HOH  B ?  1093 .     0.5491    18.5355    25.8413  0.0  0.0  ?  ?  ?  ?  ?  .   1093  HOH B    O     1
+ATOM   3340 H   H1   . HOH  B ?  1093 .     1.3064    18.4642    25.2601  0.0  0.0  ?  ?  ?  ?  ?  .   1093  HOH B   H1     1
+ATOM   3341 H   H2   . HOH  B ?  1093 .    -0.2065    18.5187    25.2540  0.0  0.0  ?  ?  ?  ?  ?  .   1093  HOH B   H2     1
+ATOM   3342 O   O    . HOH  B ?  1094 .     0.4654    22.0252    11.9949  0.0  0.0  ?  ?  ?  ?  ?  .   1094  HOH B    O     1
+ATOM   3343 H   H1   . HOH  B ?  1094 .     0.2650    22.0025    12.9306  0.0  0.0  ?  ?  ?  ?  ?  .   1094  HOH B   H1     1
+ATOM   3344 H   H2   . HOH  B ?  1094 .     0.5752    22.9549    11.7955  0.0  0.0  ?  ?  ?  ?  ?  .   1094  HOH B   H2     1
+ATOM   3345 O   O    . HOH  B ?  1095 .     4.5760    21.5989    19.2829  0.0  0.0  ?  ?  ?  ?  ?  .   1095  HOH B    O     1
+ATOM   3346 H   H1   . HOH  B ?  1095 .     4.4751    21.0959    18.4748  0.0  0.0  ?  ?  ?  ?  ?  .   1095  HOH B   H1     1
+ATOM   3347 H   H2   . HOH  B ?  1095 .     5.3014    22.1973    19.1040  0.0  0.0  ?  ?  ?  ?  ?  .   1095  HOH B   H2     1
+ATOM   3348 O   O    . HOH  B ?  1096 .     4.7828    21.3992     8.5983  0.0  0.0  ?  ?  ?  ?  ?  .   1096  HOH B    O     1
+ATOM   3349 H   H1   . HOH  B ?  1096 .     4.0409    21.9733     8.7885  0.0  0.0  ?  ?  ?  ?  ?  .   1096  HOH B   H1     1
+ATOM   3350 H   H2   . HOH  B ?  1096 .     4.4605    20.5187     8.7908  0.0  0.0  ?  ?  ?  ?  ?  .   1096  HOH B   H2     1
+ATOM   3351 O   O    . HOH  B ?  1097 .    -8.2261    22.7157    21.9731  0.0  0.0  ?  ?  ?  ?  ?  .   1097  HOH B    O     1
+ATOM   3352 H   H1   . HOH  B ?  1097 .    -8.5171    23.5787    22.2678  0.0  0.0  ?  ?  ?  ?  ?  .   1097  HOH B   H1     1
+ATOM   3353 H   H2   . HOH  B ?  1097 .    -7.2737    22.7391    22.0654  0.0  0.0  ?  ?  ?  ?  ?  .   1097  HOH B   H2     1
+ATOM   3354 O   O    . HOH  B ?  1098 .    -5.5027    23.0441    22.2976  0.0  0.0  ?  ?  ?  ?  ?  .   1098  HOH B    O     1
+ATOM   3355 H   H1   . HOH  B ?  1098 .    -5.0536    23.0654    23.1427  0.0  0.0  ?  ?  ?  ?  ?  .   1098  HOH B   H1     1
+ATOM   3356 H   H2   . HOH  B ?  1098 .    -5.2898    23.8843    21.8915  0.0  0.0  ?  ?  ?  ?  ?  .   1098  HOH B   H2     1
+ATOM   3357 O   O    . HOH  B ?  1099 .     7.0897    21.0955    13.2770  0.0  0.0  ?  ?  ?  ?  ?  .   1099  HOH B    O     1
+ATOM   3358 H   H1   . HOH  B ?  1099 .     6.9599    21.4002    12.3789  0.0  0.0  ?  ?  ?  ?  ?  .   1099  HOH B   H1     1
+ATOM   3359 H   H2   . HOH  B ?  1099 .     7.6846    20.3503    13.1939  0.0  0.0  ?  ?  ?  ?  ?  .   1099  HOH B   H2     1
+ATOM   3360 O   O    . HOH  B ?  1100 .   -20.5056    19.3677    13.1895  0.0  0.0  ?  ?  ?  ?  ?  .   1100  HOH B    O     1
+ATOM   3361 H   H1   . HOH  B ?  1100 .   -20.0586    19.4697    12.3492  0.0  0.0  ?  ?  ?  ?  ?  .   1100  HOH B   H1     1
+ATOM   3362 H   H2   . HOH  B ?  1100 .   -20.0470    18.6459    13.6193  0.0  0.0  ?  ?  ?  ?  ?  .   1100  HOH B   H2     1
+ATOM   3363 O   O    . HOH  B ?  1101 .    -2.8403    20.0599     8.7047  0.0  0.0  ?  ?  ?  ?  ?  .   1101  HOH B    O     1
+ATOM   3364 H   H1   . HOH  B ?  1101 .    -2.4469    20.3890     9.5129  0.0  0.0  ?  ?  ?  ?  ?  .   1101  HOH B   H1     1
+ATOM   3365 H   H2   . HOH  B ?  1101 .    -3.5054    19.4370     8.9978  0.0  0.0  ?  ?  ?  ?  ?  .   1101  HOH B   H2     1
+ATOM   3366 O   O    . HOH  B ?  1102 .     0.2443    21.2255    34.6805  0.0  0.0  ?  ?  ?  ?  ?  .   1102  HOH B    O     1
+ATOM   3367 H   H1   . HOH  B ?  1102 .     0.3828    20.7991    35.5262  0.0  0.0  ?  ?  ?  ?  ?  .   1102  HOH B   H1     1
+ATOM   3368 H   H2   . HOH  B ?  1102 .     0.9895    21.8187    34.5859  0.0  0.0  ?  ?  ?  ?  ?  .   1102  HOH B   H2     1
+ATOM   3369 O   O    . HOH  B ?  1103 .     9.0430    20.2904    29.5325  0.0  0.0  ?  ?  ?  ?  ?  .   1103  HOH B    O     1
+ATOM   3370 H   H1   . HOH  B ?  1103 .     9.7923    19.7762    29.2316  0.0  0.0  ?  ?  ?  ?  ?  .   1103  HOH B   H1     1
+ATOM   3371 H   H2   . HOH  B ?  1103 .     8.3556    19.6432    29.6901  0.0  0.0  ?  ?  ?  ?  ?  .   1103  HOH B   H2     1
+ATOM   3372 O   O    . HOH  B ?  1104 .     5.5110    19.6362    34.2390  0.0  0.0  ?  ?  ?  ?  ?  .   1104  HOH B    O     1
+ATOM   3373 H   H1   . HOH  B ?  1104 .     5.1690    18.9004    33.7311  0.0  0.0  ?  ?  ?  ?  ?  .   1104  HOH B   H1     1
+ATOM   3374 H   H2   . HOH  B ?  1104 .     6.4365    19.4288    34.3684  0.0  0.0  ?  ?  ?  ?  ?  .   1104  HOH B   H2     1
+ATOM   3375 O   O    . HOH  B ?  1105 .   -17.2978    22.1357     8.4507  0.0  0.0  ?  ?  ?  ?  ?  .   1105  HOH B    O     1
+ATOM   3376 H   H1   . HOH  B ?  1105 .   -17.5388    22.8976     7.9236  0.0  0.0  ?  ?  ?  ?  ?  .   1105  HOH B   H1     1
+ATOM   3377 H   H2   . HOH  B ?  1105 .   -17.9526    22.1098     9.1483  0.0  0.0  ?  ?  ?  ?  ?  .   1105  HOH B   H2     1
+ATOM   3378 O   O    . HOH  B ?  1106 .    -3.6772    18.7550    33.3441  0.0  0.0  ?  ?  ?  ?  ?  .   1106  HOH B    O     1
+ATOM   3379 H   H1   . HOH  B ?  1106 .    -3.0176    18.5367    34.0026  0.0  0.0  ?  ?  ?  ?  ?  .   1106  HOH B   H1     1
+ATOM   3380 H   H2   . HOH  B ?  1106 .    -3.5534    19.6901    33.1813  0.0  0.0  ?  ?  ?  ?  ?  .   1106  HOH B   H2     1
+ATOM   3381 O   O    . HOH  B ?  1107 .     3.2925    19.6698    31.3693  0.0  0.0  ?  ?  ?  ?  ?  .   1107  HOH B    O     1
+ATOM   3382 H   H1   . HOH  B ?  1107 .     2.4487    19.3524    31.0477  0.0  0.0  ?  ?  ?  ?  ?  .   1107  HOH B   H1     1
+ATOM   3383 H   H2   . HOH  B ?  1107 .     3.6354    18.9481    31.8963  0.0  0.0  ?  ?  ?  ?  ?  .   1107  HOH B   H2     1
+ATOM   3384 O   O    . HOH  B ?  1108 .     2.2942    18.9594     6.8994  0.0  0.0  ?  ?  ?  ?  ?  .   1108  HOH B    O     1
+ATOM   3385 H   H1   . HOH  B ?  1108 .     2.8066    18.7773     7.6871  0.0  0.0  ?  ?  ?  ?  ?  .   1108  HOH B   H1     1
+ATOM   3386 H   H2   . HOH  B ?  1108 .     1.6940    19.6581     7.1598  0.0  0.0  ?  ?  ?  ?  ?  .   1108  HOH B   H2     1
+ATOM   3387 O   O    . HOH  B ?  1109 .   -19.7383    21.6428    27.2270  0.0  0.0  ?  ?  ?  ?  ?  .   1109  HOH B    O     1
+ATOM   3388 H   H1   . HOH  B ?  1109 .   -19.5584    21.7525    26.2932  0.0  0.0  ?  ?  ?  ?  ?  .   1109  HOH B   H1     1
+ATOM   3389 H   H2   . HOH  B ?  1109 .   -20.6913    21.6992    27.2960  0.0  0.0  ?  ?  ?  ?  ?  .   1109  HOH B   H2     1
+ATOM   3390 O   O    . HOH  B ?  1110 .     1.2408    23.2699    38.5103  0.0  0.0  ?  ?  ?  ?  ?  .   1110  HOH B    O     1
+ATOM   3391 H   H1   . HOH  B ?  1110 .     0.4428    22.7425    38.5470  0.0  0.0  ?  ?  ?  ?  ?  .   1110  HOH B   H1     1
+ATOM   3392 H   H2   . HOH  B ?  1110 .     1.3445    23.6104    39.3988  0.0  0.0  ?  ?  ?  ?  ?  .   1110  HOH B   H2     1
+ATOM   3393 O   O    . HOH  B ?  1111 .   -14.2498    20.1244    40.7000  0.0  0.0  ?  ?  ?  ?  ?  .   1111  HOH B    O     1
+ATOM   3394 H   H1   . HOH  B ?  1111 .   -13.7705    19.3919    40.3126  0.0  0.0  ?  ?  ?  ?  ?  .   1111  HOH B   H1     1
+ATOM   3395 H   H2   . HOH  B ?  1111 .   -14.5481    20.6393    39.9502  0.0  0.0  ?  ?  ?  ?  ?  .   1111  HOH B   H2     1
+ATOM   3396 O   O    . HOH  B ?  1112 .    -7.7839    22.3515    38.9283  0.0  0.0  ?  ?  ?  ?  ?  .   1112  HOH B    O     1
+ATOM   3397 H   H1   . HOH  B ?  1112 .    -8.3255    22.7871    38.2701  0.0  0.0  ?  ?  ?  ?  ?  .   1112  HOH B   H1     1
+ATOM   3398 H   H2   . HOH  B ?  1112 .    -6.9328    22.7847    38.8635  0.0  0.0  ?  ?  ?  ?  ?  .   1112  HOH B   H2     1
+ATOM   3399 O   O    . HOH  B ?  1113 .    -3.8753    22.6151    40.1155  0.0  0.0  ?  ?  ?  ?  ?  .   1113  HOH B    O     1
+ATOM   3400 H   H1   . HOH  B ?  1113 .    -3.6176    21.7711    39.7446  0.0  0.0  ?  ?  ?  ?  ?  .   1113  HOH B   H1     1
+ATOM   3401 H   H2   . HOH  B ?  1113 .    -4.4361    23.0096    39.4476  0.0  0.0  ?  ?  ?  ?  ?  .   1113  HOH B   H2     1
+ATOM   3402 O   O    . HOH  B ?  1114 .   -10.1432    21.0357    40.0682  0.0  0.0  ?  ?  ?  ?  ?  .   1114  HOH B    O     1
+ATOM   3403 H   H1   . HOH  B ?  1114 .   -10.7237    20.9411    39.3130  0.0  0.0  ?  ?  ?  ?  ?  .   1114  HOH B   H1     1
+ATOM   3404 H   H2   . HOH  B ?  1114 .    -9.4398    21.6072    39.7601  0.0  0.0  ?  ?  ?  ?  ?  .   1114  HOH B   H2     1
+ATOM   3405 O   O    . HOH  B ?  1115 .    -2.3818    23.5311    36.7592  0.0  0.0  ?  ?  ?  ?  ?  .   1115  HOH B    O     1
+ATOM   3406 H   H1   . HOH  B ?  1115 .    -1.9044    22.8852    37.2798  0.0  0.0  ?  ?  ?  ?  ?  .   1115  HOH B   H1     1
+ATOM   3407 H   H2   . HOH  B ?  1115 .    -3.1661    23.0688    36.4636  0.0  0.0  ?  ?  ?  ?  ?  .   1115  HOH B   H2     1
+ATOM   3408 O   O    . HOH  B ?  1116 .    -0.9858    21.6281    38.1733  0.0  0.0  ?  ?  ?  ?  ?  .   1116  HOH B    O     1
+ATOM   3409 H   H1   . HOH  B ?  1116 .    -0.3922    20.9911    37.7755  0.0  0.0  ?  ?  ?  ?  ?  .   1116  HOH B   H1     1
+ATOM   3410 H   H2   . HOH  B ?  1116 .    -1.6534    21.0962    38.6064  0.0  0.0  ?  ?  ?  ?  ?  .   1116  HOH B   H2     1
+ATOM   3411 O   O    . HOH  B ?  1117 .    -6.9673    19.7130    38.5148  0.0  0.0  ?  ?  ?  ?  ?  .   1117  HOH B    O     1
+ATOM   3412 H   H1   . HOH  B ?  1117 .    -7.7780    19.2109    38.4314  0.0  0.0  ?  ?  ?  ?  ?  .   1117  HOH B   H1     1
+ATOM   3413 H   H2   . HOH  B ?  1117 .    -7.2490    20.5741    38.8238  0.0  0.0  ?  ?  ?  ?  ?  .   1117  HOH B   H2     1
+ATOM   3414 O   O    . HOH  B ?  1118 .   -16.7288    19.6880    41.9180  0.0  0.0  ?  ?  ?  ?  ?  .   1118  HOH B    O     1
+ATOM   3415 H   H1   . HOH  B ?  1118 .   -15.8250    19.8170    41.6306  0.0  0.0  ?  ?  ?  ?  ?  .   1118  HOH B   H1     1
+ATOM   3416 H   H2   . HOH  B ?  1118 .   -16.9762    20.5234    42.3143  0.0  0.0  ?  ?  ?  ?  ?  .   1118  HOH B   H2     1
+ATOM   3417 O   O    . HOH  B ?  1119 .   -12.6859    22.7338    39.3878  0.0  0.0  ?  ?  ?  ?  ?  .   1119  HOH B    O     1
+ATOM   3418 H   H1   . HOH  B ?  1119 .   -12.8999    23.0206    40.2757  0.0  0.0  ?  ?  ?  ?  ?  .   1119  HOH B   H1     1
+ATOM   3419 H   H2   . HOH  B ?  1119 .   -13.5124    22.4018    39.0372  0.0  0.0  ?  ?  ?  ?  ?  .   1119  HOH B   H2     1
+ATOM   3420 O   O    . HOH  B ?  1120 .   -11.6022    20.0917    37.8672  0.0  0.0  ?  ?  ?  ?  ?  .   1120  HOH B    O     1
+ATOM   3421 H   H1   . HOH  B ?  1120 .   -12.1196    19.3011    37.7140  0.0  0.0  ?  ?  ?  ?  ?  .   1120  HOH B   H1     1
+ATOM   3422 H   H2   . HOH  B ?  1120 .   -12.1282    20.7988    37.4936  0.0  0.0  ?  ?  ?  ?  ?  .   1120  HOH B   H2     1
+ATOM   3423 O   O    . HOH  B ?  1121 .     8.9220    19.4327    41.2749  0.0  0.0  ?  ?  ?  ?  ?  .   1121  HOH B    O     1
+ATOM   3424 H   H1   . HOH  B ?  1121 .     8.2096    20.0714    41.2498  0.0  0.0  ?  ?  ?  ?  ?  .   1121  HOH B   H1     1
+ATOM   3425 H   H2   . HOH  B ?  1121 .     8.7128    18.8122    40.5767  0.0  0.0  ?  ?  ?  ?  ?  .   1121  HOH B   H2     1
+ATOM   3426 O   O    . HOH  B ?  1122 .   -19.2737    21.6393    36.8555  0.0  0.0  ?  ?  ?  ?  ?  .   1122  HOH B    O     1
+ATOM   3427 H   H1   . HOH  B ?  1122 .   -18.9564    22.5206    36.6584  0.0  0.0  ?  ?  ?  ?  ?  .   1122  HOH B   H1     1
+ATOM   3428 H   H2   . HOH  B ?  1122 .   -20.1212    21.7783    37.2782  0.0  0.0  ?  ?  ?  ?  ?  .   1122  HOH B   H2     1
+ATOM   3429 O   O    . HOH  B ?  1123 .    -9.0618    23.9196    37.0631  0.0  0.0  ?  ?  ?  ?  ?  .   1123  HOH B    O     1
+ATOM   3430 H   H1   . HOH  B ?  1123 .    -9.8062    24.1551    37.6169  0.0  0.0  ?  ?  ?  ?  ?  .   1123  HOH B   H1     1
+ATOM   3431 H   H2   . HOH  B ?  1123 .    -8.6808    24.7585    36.8037  0.0  0.0  ?  ?  ?  ?  ?  .   1123  HOH B   H2     1
+ATOM   3432 O   O    . HOH  B ?  1124 .   -15.1617    21.8292    38.6454  0.0  0.0  ?  ?  ?  ?  ?  .   1124  HOH B    O     1
+ATOM   3433 H   H1   . HOH  B ?  1124 .   -15.5135    22.6221    39.0501  0.0  0.0  ?  ?  ?  ?  ?  .   1124  HOH B   H1     1
+ATOM   3434 H   H2   . HOH  B ?  1124 .   -15.9294    21.2799    38.4868  0.0  0.0  ?  ?  ?  ?  ?  .   1124  HOH B   H2     1
+ATOM   3435 O   O    . HOH  B ?  1125 .    -1.7231    18.6024    41.3545  0.0  0.0  ?  ?  ?  ?  ?  .   1125  HOH B    O     1
+ATOM   3436 H   H1   . HOH  B ?  1125 .    -2.1408    19.0884    42.0655  0.0  0.0  ?  ?  ?  ?  ?  .   1125  HOH B   H1     1
+ATOM   3437 H   H2   . HOH  B ?  1125 .    -0.9412    18.2197    41.7525  0.0  0.0  ?  ?  ?  ?  ?  .   1125  HOH B   H2     1
+ATOM   3438 O   O    . HOH  B ?  1126 .     8.0246    22.2954    37.5167  0.0  0.0  ?  ?  ?  ?  ?  .   1126  HOH B    O     1
+ATOM   3439 H   H1   . HOH  B ?  1126 .     7.2879    22.0063    38.0551  0.0  0.0  ?  ?  ?  ?  ?  .   1126  HOH B   H1     1
+ATOM   3440 H   H2   . HOH  B ?  1126 .     7.6220    22.8009    36.8106  0.0  0.0  ?  ?  ?  ?  ?  .   1126  HOH B   H2     1
+ATOM   3441 O   O    . HOH  B ?  1127 .     5.6710    21.4579    38.8250  0.0  0.0  ?  ?  ?  ?  ?  .   1127  HOH B    O     1
+ATOM   3442 H   H1   . HOH  B ?  1127 .     4.9776    21.8963    38.3319  0.0  0.0  ?  ?  ?  ?  ?  .   1127  HOH B   H1     1
+ATOM   3443 H   H2   . HOH  B ?  1127 .     5.2923    20.6146    39.0735  0.0  0.0  ?  ?  ?  ?  ?  .   1127  HOH B   H2     1
+ATOM   3444 O   O    . HOH  B ?  1128 .    -2.9334    20.0752    39.3559  0.0  0.0  ?  ?  ?  ?  ?  .   1128  HOH B    O     1
+ATOM   3445 H   H1   . HOH  B ?  1128 .    -2.4557    19.6345    40.0586  0.0  0.0  ?  ?  ?  ?  ?  .   1128  HOH B   H1     1
+ATOM   3446 H   H2   . HOH  B ?  1128 .    -3.6209    19.4569    39.1085  0.0  0.0  ?  ?  ?  ?  ?  .   1128  HOH B   H2     1
+ATOM   3447 O   O    . HOH  B ?  1129 .   -17.3447    20.3555    38.3123  0.0  0.0  ?  ?  ?  ?  ?  .   1129  HOH B    O     1
+ATOM   3448 H   H1   . HOH  B ?  1129 .   -18.0045    20.8478    37.8240  0.0  0.0  ?  ?  ?  ?  ?  .   1129  HOH B   H1     1
+ATOM   3449 H   H2   . HOH  B ?  1129 .   -17.7049    19.4711    38.3778  0.0  0.0  ?  ?  ?  ?  ?  .   1129  HOH B   H2     1
+ATOM   3450 O   O    . HOH  B ?  1130 .     0.7727    19.8904    36.9943  0.0  0.0  ?  ?  ?  ?  ?  .   1130  HOH B    O     1
+ATOM   3451 H   H1   . HOH  B ?  1130 .     0.4889    18.9865    37.1310  0.0  0.0  ?  ?  ?  ?  ?  .   1130  HOH B   H1     1
+ATOM   3452 H   H2   . HOH  B ?  1130 .     1.7200    19.8285    36.8718  0.0  0.0  ?  ?  ?  ?  ?  .   1130  HOH B   H2     1
+ATOM   3453 O   O    . HOH  B ?  1131 .    13.0952     2.0151    20.7344  0.0  0.0  ?  ?  ?  ?  ?  .   1131  HOH B    O     1
+ATOM   3454 H   H1   . HOH  B ?  1131 .    13.0227     2.9283    21.0118  0.0  0.0  ?  ?  ?  ?  ?  .   1131  HOH B   H1     1
+ATOM   3455 H   H2   . HOH  B ?  1131 .    12.9369     1.5089    21.5313  0.0  0.0  ?  ?  ?  ?  ?  .   1131  HOH B   H2     1
+ATOM   3456 O   O    . HOH  B ?  1132 .    10.0493     2.9847    14.6218  0.0  0.0  ?  ?  ?  ?  ?  .   1132  HOH B    O     1
+ATOM   3457 H   H1   . HOH  B ?  1132 .     9.3966     3.5100    14.1588  0.0  0.0  ?  ?  ?  ?  ?  .   1132  HOH B   H1     1
+ATOM   3458 H   H2   . HOH  B ?  1132 .    10.3814     2.3774    13.9606  0.0  0.0  ?  ?  ?  ?  ?  .   1132  HOH B   H2     1
+ATOM   3459 O   O    . HOH  B ?  1133 .    12.8110    -4.0719    34.5908  0.0  0.0  ?  ?  ?  ?  ?  .   1133  HOH B    O     1
+ATOM   3460 H   H1   . HOH  B ?  1133 .    13.2828    -3.3797    35.0539  0.0  0.0  ?  ?  ?  ?  ?  .   1133  HOH B   H1     1
+ATOM   3461 H   H2   . HOH  B ?  1133 .    13.4134    -4.3537    33.9023  0.0  0.0  ?  ?  ?  ?  ?  .   1133  HOH B   H2     1
+ATOM   3462 O   O    . HOH  B ?  1134 .    11.5946    10.2638     9.6415  0.0  0.0  ?  ?  ?  ?  ?  .   1134  HOH B    O     1
+ATOM   3463 H   H1   . HOH  B ?  1134 .    11.2842    11.0708    10.0521  0.0  0.0  ?  ?  ?  ?  ?  .   1134  HOH B   H1     1
+ATOM   3464 H   H2   . HOH  B ?  1134 .    11.2375     9.5638    10.1880  0.0  0.0  ?  ?  ?  ?  ?  .   1134  HOH B   H2     1
+ATOM   3465 O   O    . HOH  B ?  1135 .    14.0041    17.4010    32.8639  0.0  0.0  ?  ?  ?  ?  ?  .   1135  HOH B    O     1
+ATOM   3466 H   H1   . HOH  B ?  1135 .    13.9727    16.4468    32.7956  0.0  0.0  ?  ?  ?  ?  ?  .   1135  HOH B   H1     1
+ATOM   3467 H   H2   . HOH  B ?  1135 .    13.4281    17.7107    32.1650  0.0  0.0  ?  ?  ?  ?  ?  .   1135  HOH B   H2     1
+ATOM   3468 O   O    . HOH  B ?  1136 .    10.7684    -3.5461    11.8777  0.0  0.0  ?  ?  ?  ?  ?  .   1136  HOH B    O     1
+ATOM   3469 H   H1   . HOH  B ?  1136 .    10.6880    -4.3810    11.4165  0.0  0.0  ?  ?  ?  ?  ?  .   1136  HOH B   H1     1
+ATOM   3470 H   H2   . HOH  B ?  1136 .    11.6960    -3.4867    12.1066  0.0  0.0  ?  ?  ?  ?  ?  .   1136  HOH B   H2     1
+ATOM   3471 O   O    . HOH  B ?  1137 .    15.3042   -10.0798    23.5180  0.0  0.0  ?  ?  ?  ?  ?  .   1137  HOH B    O     1
+ATOM   3472 H   H1   . HOH  B ?  1137 .    14.5497    -9.5511    23.2583  0.0  0.0  ?  ?  ?  ?  ?  .   1137  HOH B   H1     1
+ATOM   3473 H   H2   . HOH  B ?  1137 .    16.0628    -9.5361    23.3055  0.0  0.0  ?  ?  ?  ?  ?  .   1137  HOH B   H2     1
+ATOM   3474 O   O    . HOH  B ?  1138 .    13.7373    -6.9451    20.2702  0.0  0.0  ?  ?  ?  ?  ?  .   1138  HOH B    O     1
+ATOM   3475 H   H1   . HOH  B ?  1138 .    13.0346    -6.6588    19.6867  0.0  0.0  ?  ?  ?  ?  ?  .   1138  HOH B   H1     1
+ATOM   3476 H   H2   . HOH  B ?  1138 .    14.5411    -6.7766    19.7785  0.0  0.0  ?  ?  ?  ?  ?  .   1138  HOH B   H2     1
+ATOM   3477 O   O    . HOH  B ?  1139 .    12.8054    12.2503    11.9053  0.0  0.0  ?  ?  ?  ?  ?  .   1139  HOH B    O     1
+ATOM   3478 H   H1   . HOH  B ?  1139 .    12.7924    12.4140    12.8483  0.0  0.0  ?  ?  ?  ?  ?  .   1139  HOH B   H1     1
+ATOM   3479 H   H2   . HOH  B ?  1139 .    13.1883    11.3774    11.8185  0.0  0.0  ?  ?  ?  ?  ?  .   1139  HOH B   H2     1
+ATOM   3480 O   O    . HOH  B ?  1140 .    12.4534     0.1956    22.7505  0.0  0.0  ?  ?  ?  ?  ?  .   1140  HOH B    O     1
+ATOM   3481 H   H1   . HOH  B ?  1140 .    11.6103    -0.1231    22.4281  0.0  0.0  ?  ?  ?  ?  ?  .   1140  HOH B   H1     1
+ATOM   3482 H   H2   . HOH  B ?  1140 .    12.4706    -0.0617    23.6723  0.0  0.0  ?  ?  ?  ?  ?  .   1140  HOH B   H2     1
+ATOM   3483 O   O    . HOH  B ?  1141 .    14.1467    -8.2311    15.7906  0.0  0.0  ?  ?  ?  ?  ?  .   1141  HOH B    O     1
+ATOM   3484 H   H1   . HOH  B ?  1141 .    13.2580    -8.3691    16.1184  0.0  0.0  ?  ?  ?  ?  ?  .   1141  HOH B   H1     1
+ATOM   3485 H   H2   . HOH  B ?  1141 .    14.2639    -7.2812    15.8076  0.0  0.0  ?  ?  ?  ?  ?  .   1141  HOH B   H2     1
+ATOM   3486 O   O    . HOH  B ?  1142 .    12.4044    -0.6194    25.4005  0.0  0.0  ?  ?  ?  ?  ?  .   1142  HOH B    O     1
+ATOM   3487 H   H1   . HOH  B ?  1142 .    13.0935    -1.1589    25.7882  0.0  0.0  ?  ?  ?  ?  ?  .   1142  HOH B   H1     1
+ATOM   3488 H   H2   . HOH  B ?  1142 .    12.3814     0.1679    25.9444  0.0  0.0  ?  ?  ?  ?  ?  .   1142  HOH B   H2     1
+ATOM   3489 O   O    . HOH  B ?  1143 .     9.9947    -7.7194    18.4605  0.0  0.0  ?  ?  ?  ?  ?  .   1143  HOH B    O     1
+ATOM   3490 H   H1   . HOH  B ?  1143 .    10.5255    -8.1969    17.8230  0.0  0.0  ?  ?  ?  ?  ?  .   1143  HOH B   H1     1
+ATOM   3491 H   H2   . HOH  B ?  1143 .    10.5391    -6.9748    18.7164  0.0  0.0  ?  ?  ?  ?  ?  .   1143  HOH B   H2     1
+ATOM   3492 O   O    . HOH  B ?  1144 .    12.5058     4.7154    21.2161  0.0  0.0  ?  ?  ?  ?  ?  .   1144  HOH B    O     1
+ATOM   3493 H   H1   . HOH  B ?  1144 .    12.8729     5.5775    21.4114  0.0  0.0  ?  ?  ?  ?  ?  .   1144  HOH B   H1     1
+ATOM   3494 H   H2   . HOH  B ?  1144 .    11.7903     4.6114    21.8433  0.0  0.0  ?  ?  ?  ?  ?  .   1144  HOH B   H2     1
+ATOM   3495 O   O    . HOH  B ?  1145 .    14.1609    -4.7966    27.0865  0.0  0.0  ?  ?  ?  ?  ?  .   1145  HOH B    O     1
+ATOM   3496 H   H1   . HOH  B ?  1145 .    14.3149    -4.7598    26.1425  0.0  0.0  ?  ?  ?  ?  ?  .   1145  HOH B   H1     1
+ATOM   3497 H   H2   . HOH  B ?  1145 .    14.6255    -5.5822    27.3751  0.0  0.0  ?  ?  ?  ?  ?  .   1145  HOH B   H2     1
+ATOM   3498 O   O    . HOH  B ?  1146 .    14.4133    13.9601    19.8128  0.0  0.0  ?  ?  ?  ?  ?  .   1146  HOH B    O     1
+ATOM   3499 H   H1   . HOH  B ?  1146 .    14.9826    13.7411    19.0750  0.0  0.0  ?  ?  ?  ?  ?  .   1146  HOH B   H1     1
+ATOM   3500 H   H2   . HOH  B ?  1146 .    14.0801    14.8337    19.6078  0.0  0.0  ?  ?  ?  ?  ?  .   1146  HOH B   H2     1
+ATOM   3501 O   O    . HOH  B ?  1147 .    13.2384    -3.4114    12.9191  0.0  0.0  ?  ?  ?  ?  ?  .   1147  HOH B    O     1
+ATOM   3502 H   H1   . HOH  B ?  1147 .    13.1831    -3.0545    13.8055  0.0  0.0  ?  ?  ?  ?  ?  .   1147  HOH B   H1     1
+ATOM   3503 H   H2   . HOH  B ?  1147 .    14.1481    -3.6959    12.8312  0.0  0.0  ?  ?  ?  ?  ?  .   1147  HOH B   H2     1
+ATOM   3504 O   O    . HOH  B ?  1148 .    13.6471    17.1240    21.5393  0.0  0.0  ?  ?  ?  ?  ?  .   1148  HOH B    O     1
+ATOM   3505 H   H1   . HOH  B ?  1148 .    13.7071    17.0199    20.5897  0.0  0.0  ?  ?  ?  ?  ?  .   1148  HOH B   H1     1
+ATOM   3506 H   H2   . HOH  B ?  1148 .    14.5362    17.3499    21.8126  0.0  0.0  ?  ?  ?  ?  ?  .   1148  HOH B   H2     1
+ATOM   3507 O   O    . HOH  B ?  1149 .    10.9899     5.9699    35.8376  0.0  0.0  ?  ?  ?  ?  ?  .   1149  HOH B    O     1
+ATOM   3508 H   H1   . HOH  B ?  1149 .    11.5290     6.3900    36.5077  0.0  0.0  ?  ?  ?  ?  ?  .   1149  HOH B   H1     1
+ATOM   3509 H   H2   . HOH  B ?  1149 .    11.6195     5.5498    35.2516  0.0  0.0  ?  ?  ?  ?  ?  .   1149  HOH B   H2     1
+ATOM   3510 O   O    . HOH  B ?  1150 .    12.3339     1.9095    18.1679  0.0  0.0  ?  ?  ?  ?  ?  .   1150  HOH B    O     1
+ATOM   3511 H   H1   . HOH  B ?  1150 .    12.6873     1.8670    19.0565  0.0  0.0  ?  ?  ?  ?  ?  .   1150  HOH B   H1     1
+ATOM   3512 H   H2   . HOH  B ?  1150 .    12.2828     2.8456    17.9745  0.0  0.0  ?  ?  ?  ?  ?  .   1150  HOH B   H2     1
+ATOM   3513 O   O    . HOH  B ?  1151 .    13.4416    -0.4119    17.2471  0.0  0.0  ?  ?  ?  ?  ?  .   1151  HOH B    O     1
+ATOM   3514 H   H1   . HOH  B ?  1151 .    13.0512     0.4461    17.4136  0.0  0.0  ?  ?  ?  ?  ?  .   1151  HOH B   H1     1
+ATOM   3515 H   H2   . HOH  B ?  1151 .    14.2907    -0.3787    17.6878  0.0  0.0  ?  ?  ?  ?  ?  .   1151  HOH B   H2     1
+ATOM   3516 O   O    . HOH  B ?  1152 .    11.5734    -8.8783    16.4751  0.0  0.0  ?  ?  ?  ?  ?  .   1152  HOH B    O     1
+ATOM   3517 H   H1   . HOH  B ?  1152 .    11.2096    -8.3603    15.7571  0.0  0.0  ?  ?  ?  ?  ?  .   1152  HOH B   H1     1
+ATOM   3518 H   H2   . HOH  B ?  1152 .    11.2783    -9.7719    16.2999  0.0  0.0  ?  ?  ?  ?  ?  .   1152  HOH B   H2     1
+ATOM   3519 O   O    . HOH  B ?  1153 .    12.1931     4.6365    18.4625  0.0  0.0  ?  ?  ?  ?  ?  .   1153  HOH B    O     1
+ATOM   3520 H   H1   . HOH  B ?  1153 .    12.2951     4.6208    19.4141  0.0  0.0  ?  ?  ?  ?  ?  .   1153  HOH B   H1     1
+ATOM   3521 H   H2   . HOH  B ?  1153 .    12.4659     5.5175    18.2064  0.0  0.0  ?  ?  ?  ?  ?  .   1153  HOH B   H2     1
+ATOM   3522 O   O    . HOH  B ?  1154 .    12.4180    16.2000    13.4222  0.0  0.0  ?  ?  ?  ?  ?  .   1154  HOH B    O     1
+ATOM   3523 H   H1   . HOH  B ?  1154 .    11.7233    16.2722    12.7677  0.0  0.0  ?  ?  ?  ?  ?  .   1154  HOH B   H1     1
+ATOM   3524 H   H2   . HOH  B ?  1154 .    13.2296    16.2625    12.9185  0.0  0.0  ?  ?  ?  ?  ?  .   1154  HOH B   H2     1
+ATOM   3525 O   O    . HOH  B ?  1155 .    11.3995    10.5916    23.9270  0.0  0.0  ?  ?  ?  ?  ?  .   1155  HOH B    O     1
+ATOM   3526 H   H1   . HOH  B ?  1155 .    12.2981    10.8918    23.7906  0.0  0.0  ?  ?  ?  ?  ?  .   1155  HOH B   H1     1
+ATOM   3527 H   H2   . HOH  B ?  1155 .    10.9539    11.3402    24.3237  0.0  0.0  ?  ?  ?  ?  ?  .   1155  HOH B   H2     1
+ATOM   3528 O   O    . HOH  B ?  1156 .    13.4385   -11.3233    18.2740  0.0  0.0  ?  ?  ?  ?  ?  .   1156  HOH B    O     1
+ATOM   3529 H   H1   . HOH  B ?  1156 .    13.1728   -11.8619    17.5286  0.0  0.0  ?  ?  ?  ?  ?  .   1156  HOH B   H1     1
+ATOM   3530 H   H2   . HOH  B ?  1156 .    12.6149   -11.0340    18.6667  0.0  0.0  ?  ?  ?  ?  ?  .   1156  HOH B   H2     1
+ATOM   3531 O   O    . HOH  B ?  1157 .    12.4769     4.4838    14.3966  0.0  0.0  ?  ?  ?  ?  ?  .   1157  HOH B    O     1
+ATOM   3532 H   H1   . HOH  B ?  1157 .    12.3270     4.3700    13.4581  0.0  0.0  ?  ?  ?  ?  ?  .   1157  HOH B   H1     1
+ATOM   3533 H   H2   . HOH  B ?  1157 .    11.7408     4.0357    14.8133  0.0  0.0  ?  ?  ?  ?  ?  .   1157  HOH B   H2     1
+ATOM   3534 O   O    . HOH  B ?  1158 .    13.3445    -8.3843    22.6421  0.0  0.0  ?  ?  ?  ?  ?  .   1158  HOH B    O     1
+ATOM   3535 H   H1   . HOH  B ?  1158 .    13.4360    -7.9354    21.8017  0.0  0.0  ?  ?  ?  ?  ?  .   1158  HOH B   H1     1
+ATOM   3536 H   H2   . HOH  B ?  1158 .    12.5202    -8.0560    23.0011  0.0  0.0  ?  ?  ?  ?  ?  .   1158  HOH B   H2     1
+ATOM   3537 O   O    . HOH  B ?  1159 .    14.4728    17.4789    16.4675  0.0  0.0  ?  ?  ?  ?  ?  .   1159  HOH B    O     1
+ATOM   3538 H   H1   . HOH  B ?  1159 .    15.0641    17.3111    15.7338  0.0  0.0  ?  ?  ?  ?  ?  .   1159  HOH B   H1     1
+ATOM   3539 H   H2   . HOH  B ?  1159 .    14.4064    18.4329    16.5090  0.0  0.0  ?  ?  ?  ?  ?  .   1159  HOH B   H2     1
+ATOM   3540 O   O    . HOH  B ?  1160 .    13.6310     1.1803    31.3779  0.0  0.0  ?  ?  ?  ?  ?  .   1160  HOH B    O     1
+ATOM   3541 H   H1   . HOH  B ?  1160 .    14.3057     1.4175    32.0140  0.0  0.0  ?  ?  ?  ?  ?  .   1160  HOH B   H1     1
+ATOM   3542 H   H2   . HOH  B ?  1160 .    12.9424     0.7692    31.9005  0.0  0.0  ?  ?  ?  ?  ?  .   1160  HOH B   H2     1
+ATOM   3543 O   O    . HOH  B ?  1161 .    12.6076     6.9419     7.1313  0.0  0.0  ?  ?  ?  ?  ?  .   1161  HOH B    O     1
+ATOM   3544 H   H1   . HOH  B ?  1161 .    12.5660     7.8981     7.1390  0.0  0.0  ?  ?  ?  ?  ?  .   1161  HOH B   H1     1
+ATOM   3545 H   H2   . HOH  B ?  1161 .    13.5379     6.7430     7.0248  0.0  0.0  ?  ?  ?  ?  ?  .   1161  HOH B   H2     1
+ATOM   3546 O   O    . HOH  B ?  1162 .    12.7575     1.3897     9.3824  0.0  0.0  ?  ?  ?  ?  ?  .   1162  HOH B    O     1
+ATOM   3547 H   H1   . HOH  B ?  1162 .    11.8263     1.2378     9.5436  0.0  0.0  ?  ?  ?  ?  ?  .   1162  HOH B   H1     1
+ATOM   3548 H   H2   . HOH  B ?  1162 .    12.8372     2.3411     9.3140  0.0  0.0  ?  ?  ?  ?  ?  .   1162  HOH B   H2     1
+ATOM   3549 O   O    . HOH  B ?  1163 .    12.5104    -1.5843    19.6485  0.0  0.0  ?  ?  ?  ?  ?  .   1163  HOH B    O     1
+ATOM   3550 H   H1   . HOH  B ?  1163 .    11.7051    -1.1099    19.8552  0.0  0.0  ?  ?  ?  ?  ?  .   1163  HOH B   H1     1
+ATOM   3551 H   H2   . HOH  B ?  1163 .    12.7271    -1.3123    18.7568  0.0  0.0  ?  ?  ?  ?  ?  .   1163  HOH B   H2     1
+ATOM   3552 O   O    . HOH  B ?  1164 .    13.5814    -9.5510    29.7086  0.0  0.0  ?  ?  ?  ?  ?  .   1164  HOH B    O     1
+ATOM   3553 H   H1   . HOH  B ?  1164 .    14.2469    -9.2239    30.3138  0.0  0.0  ?  ?  ?  ?  ?  .   1164  HOH B   H1     1
+ATOM   3554 H   H2   . HOH  B ?  1164 .    13.1436    -8.7638    29.3849  0.0  0.0  ?  ?  ?  ?  ?  .   1164  HOH B   H2     1
+ATOM   3555 O   O    . HOH  B ?  1165 .    10.8465   -10.1252    35.8593  0.0  0.0  ?  ?  ?  ?  ?  .   1165  HOH B    O     1
+ATOM   3556 H   H1   . HOH  B ?  1165 .    11.5370    -9.5197    36.1293  0.0  0.0  ?  ?  ?  ?  ?  .   1165  HOH B   H1     1
+ATOM   3557 H   H2   . HOH  B ?  1165 .    10.0716    -9.5734    35.7530  0.0  0.0  ?  ?  ?  ?  ?  .   1165  HOH B   H2     1
+ATOM   3558 O   O    . HOH  B ?  1166 .    12.1423    17.4591    34.9039  0.0  0.0  ?  ?  ?  ?  ?  .   1166  HOH B    O     1
+ATOM   3559 H   H1   . HOH  B ?  1166 .    12.9377    17.5366    34.3771  0.0  0.0  ?  ?  ?  ?  ?  .   1166  HOH B   H1     1
+ATOM   3560 H   H2   . HOH  B ?  1166 .    12.1854    18.1959    35.5134  0.0  0.0  ?  ?  ?  ?  ?  .   1166  HOH B   H2     1
+ATOM   3561 O   O    . HOH  B ?  1167 .     9.6175    18.2425     8.8307  0.0  0.0  ?  ?  ?  ?  ?  .   1167  HOH B    O     1
+ATOM   3562 H   H1   . HOH  B ?  1167 .     9.4901    18.7132     8.0070  0.0  0.0  ?  ?  ?  ?  ?  .   1167  HOH B   H1     1
+ATOM   3563 H   H2   . HOH  B ?  1167 .    10.4265    17.7475     8.7016  0.0  0.0  ?  ?  ?  ?  ?  .   1167  HOH B   H2     1
+ATOM   3564 O   O    . HOH  B ?  1168 .    11.7309    -1.1652    32.1358  0.0  0.0  ?  ?  ?  ?  ?  .   1168  HOH B    O     1
+ATOM   3565 H   H1   . HOH  B ?  1168 .    12.6183    -1.3432    32.4473  0.0  0.0  ?  ?  ?  ?  ?  .   1168  HOH B   H1     1
+ATOM   3566 H   H2   . HOH  B ?  1168 .    11.6754    -1.6210    31.2959  0.0  0.0  ?  ?  ?  ?  ?  .   1168  HOH B   H2     1
+ATOM   3567 O   O    . HOH  B ?  1169 .     9.6848    -2.8786    27.9039  0.0  0.0  ?  ?  ?  ?  ?  .   1169  HOH B    O     1
+ATOM   3568 H   H1   . HOH  B ?  1169 .     9.1392    -3.6569    27.7901  0.0  0.0  ?  ?  ?  ?  ?  .   1169  HOH B   H1     1
+ATOM   3569 H   H2   . HOH  B ?  1169 .     9.1862    -2.3214    28.5016  0.0  0.0  ?  ?  ?  ?  ?  .   1169  HOH B   H2     1
+ATOM   3570 O   O    . HOH  B ?  1170 .    11.5675     2.7997    36.0519  0.0  0.0  ?  ?  ?  ?  ?  .   1170  HOH B    O     1
+ATOM   3571 H   H1   . HOH  B ?  1170 .    12.0531     3.4334    35.5239  0.0  0.0  ?  ?  ?  ?  ?  .   1170  HOH B   H1     1
+ATOM   3572 H   H2   . HOH  B ?  1170 .    11.7471     3.0538    36.9571  0.0  0.0  ?  ?  ?  ?  ?  .   1170  HOH B   H2     1
+ATOM   3573 O   O    . HOH  B ?  1171 .    10.1296    -7.8974    30.4574  0.0  0.0  ?  ?  ?  ?  ?  .   1171  HOH B    O     1
+ATOM   3574 H   H1   . HOH  B ?  1171 .     9.7998    -8.7707    30.2455  0.0  0.0  ?  ?  ?  ?  ?  .   1171  HOH B   H1     1
+ATOM   3575 H   H2   . HOH  B ?  1171 .    10.8768    -7.7746    29.8718  0.0  0.0  ?  ?  ?  ?  ?  .   1171  HOH B   H2     1
+ATOM   3576 O   O    . HOH  B ?  1172 .    11.0146    -4.0944    16.5885  0.0  0.0  ?  ?  ?  ?  ?  .   1172  HOH B    O     1
+ATOM   3577 H   H1   . HOH  B ?  1172 .    10.5309    -4.4181    15.8286  0.0  0.0  ?  ?  ?  ?  ?  .   1172  HOH B   H1     1
+ATOM   3578 H   H2   . HOH  B ?  1172 .    11.6823    -3.5162    16.2195  0.0  0.0  ?  ?  ?  ?  ?  .   1172  HOH B   H2     1
+ATOM   3579 O   O    . HOH  B ?  1173 .    12.9946     7.2780    17.8984  0.0  0.0  ?  ?  ?  ?  ?  .   1173  HOH B    O     1
+ATOM   3580 H   H1   . HOH  B ?  1173 .    13.9282     7.4665    17.9939  0.0  0.0  ?  ?  ?  ?  ?  .   1173  HOH B   H1     1
+ATOM   3581 H   H2   . HOH  B ?  1173 .    12.8489     7.2603    16.9526  0.0  0.0  ?  ?  ?  ?  ?  .   1173  HOH B   H2     1
+ATOM   3582 O   O    . HOH  B ?  1174 .    11.7347    -5.6640    18.7889  0.0  0.0  ?  ?  ?  ?  ?  .   1174  HOH B    O     1
+ATOM   3583 H   H1   . HOH  B ?  1174 .    11.5686    -5.1258    18.0150  0.0  0.0  ?  ?  ?  ?  ?  .   1174  HOH B   H1     1
+ATOM   3584 H   H2   . HOH  B ?  1174 .    11.7356    -5.0431    19.5174  0.0  0.0  ?  ?  ?  ?  ?  .   1174  HOH B   H2     1
+ATOM   3585 O   O    . HOH  B ?  1175 .    12.3135    13.9233    26.3342  0.0  0.0  ?  ?  ?  ?  ?  .   1175  HOH B    O     1
+ATOM   3586 H   H1   . HOH  B ?  1175 .    13.1995    13.7145    26.0380  0.0  0.0  ?  ?  ?  ?  ?  .   1175  HOH B   H1     1
+ATOM   3587 H   H2   . HOH  B ?  1175 .    12.2422    14.8718    26.2278  0.0  0.0  ?  ?  ?  ?  ?  .   1175  HOH B   H2     1
+ATOM   3588 O   O    . HOH  B ?  1176 .     8.5997    10.5587    11.2011  0.0  0.0  ?  ?  ?  ?  ?  .   1176  HOH B    O     1
+ATOM   3589 H   H1   . HOH  B ?  1176 .     8.4194    11.0674    10.4105  0.0  0.0  ?  ?  ?  ?  ?  .   1176  HOH B   H1     1
+ATOM   3590 H   H2   . HOH  B ?  1176 .     8.4290     9.6518    10.9471  0.0  0.0  ?  ?  ?  ?  ?  .   1176  HOH B   H2     1
+ATOM   3591 O   O    . HOH  B ?  1177 .    14.0349    11.5818    23.6358  0.0  0.0  ?  ?  ?  ?  ?  .   1177  HOH B    O     1
+ATOM   3592 H   H1   . HOH  B ?  1177 .    14.1531    12.3462    24.1996  0.0  0.0  ?  ?  ?  ?  ?  .   1177  HOH B   H1     1
+ATOM   3593 H   H2   . HOH  B ?  1177 .    14.8919    11.1555    23.6266  0.0  0.0  ?  ?  ?  ?  ?  .   1177  HOH B   H2     1
+ATOM   3594 O   O    . HOH  B ?  1178 .    11.4544     8.1430    11.4921  0.0  0.0  ?  ?  ?  ?  ?  .   1178  HOH B    O     1
+ATOM   3595 H   H1   . HOH  B ?  1178 .    10.9851     8.0605    12.3223  0.0  0.0  ?  ?  ?  ?  ?  .   1178  HOH B   H1     1
+ATOM   3596 H   H2   . HOH  B ?  1178 .    12.3099     8.4976    11.7343  0.0  0.0  ?  ?  ?  ?  ?  .   1178  HOH B   H2     1
+ATOM   3597 O   O    . HOH  B ?  1179 .    14.5224     9.2808    21.1483  0.0  0.0  ?  ?  ?  ?  ?  .   1179  HOH B    O     1
+ATOM   3598 H   H1   . HOH  B ?  1179 .    14.0067    10.0867    21.1207  0.0  0.0  ?  ?  ?  ?  ?  .   1179  HOH B   H1     1
+ATOM   3599 H   H2   . HOH  B ?  1179 .    13.8999     8.6068    21.4211  0.0  0.0  ?  ?  ?  ?  ?  .   1179  HOH B   H2     1
+ATOM   3600 O   O    . HOH  B ?  1180 .    13.4179     4.0714     9.6659  0.0  0.0  ?  ?  ?  ?  ?  .   1180  HOH B    O     1
+ATOM   3601 H   H1   . HOH  B ?  1180 .    14.1627     4.6610     9.7839  0.0  0.0  ?  ?  ?  ?  ?  .   1180  HOH B   H1     1
+ATOM   3602 H   H2   . HOH  B ?  1180 .    12.9329     4.1296    10.4891  0.0  0.0  ?  ?  ?  ?  ?  .   1180  HOH B   H2     1
+ATOM   3603 O   O    . HOH  B ?  1181 .    12.8425     7.0842    15.1664  0.0  0.0  ?  ?  ?  ?  ?  .   1181  HOH B    O     1
+ATOM   3604 H   H1   . HOH  B ?  1181 .    13.7114     7.3600    14.8744  0.0  0.0  ?  ?  ?  ?  ?  .   1181  HOH B   H1     1
+ATOM   3605 H   H2   . HOH  B ?  1181 .    12.7815     6.1657    14.9040  0.0  0.0  ?  ?  ?  ?  ?  .   1181  HOH B   H2     1
+ATOM   3606 O   O    . HOH  B ?  1182 .    10.6882     6.5347     9.3812  0.0  0.0  ?  ?  ?  ?  ?  .   1182  HOH B    O     1
+ATOM   3607 H   H1   . HOH  B ?  1182 .    11.0893     7.0150    10.1055  0.0  0.0  ?  ?  ?  ?  ?  .   1182  HOH B   H1     1
+ATOM   3608 H   H2   . HOH  B ?  1182 .    11.3323     6.5838     8.6749  0.0  0.0  ?  ?  ?  ?  ?  .   1182  HOH B   H2     1
+ATOM   3609 O   O    . HOH  B ?  1183 .     9.9090     3.8910     9.7160  0.0  0.0  ?  ?  ?  ?  ?  .   1183  HOH B    O     1
+ATOM   3610 H   H1   . HOH  B ?  1183 .    10.0277     4.8349     9.6100  0.0  0.0  ?  ?  ?  ?  ?  .   1183  HOH B   H1     1
+ATOM   3611 H   H2   . HOH  B ?  1183 .    10.1314     3.5236     8.8606  0.0  0.0  ?  ?  ?  ?  ?  .   1183  HOH B   H2     1
+ATOM   3612 O   O    . HOH  B ?  1184 .    14.5081    11.2238    17.6788  0.0  0.0  ?  ?  ?  ?  ?  .   1184  HOH B    O     1
+ATOM   3613 H   H1   . HOH  B ?  1184 .    13.6916    11.1432    18.1718  0.0  0.0  ?  ?  ?  ?  ?  .   1184  HOH B   H1     1
+ATOM   3614 H   H2   . HOH  B ?  1184 .    15.1927    11.0040    18.3107  0.0  0.0  ?  ?  ?  ?  ?  .   1184  HOH B   H2     1
+ATOM   3615 O   O    . HOH  B ?  1185 .    13.2440    11.7385    20.9910  0.0  0.0  ?  ?  ?  ?  ?  .   1185  HOH B    O     1
+ATOM   3616 H   H1   . HOH  B ?  1185 .    13.6625    12.4958    20.5816  0.0  0.0  ?  ?  ?  ?  ?  .   1185  HOH B   H1     1
+ATOM   3617 H   H2   . HOH  B ?  1185 .    13.4822    11.8036    21.9158  0.0  0.0  ?  ?  ?  ?  ?  .   1185  HOH B   H2     1
+ATOM   3618 O   O    . HOH  B ?  1186 .     9.7221   -12.0576    33.9187  0.0  0.0  ?  ?  ?  ?  ?  .   1186  HOH B    O     1
+ATOM   3619 H   H1   . HOH  B ?  1186 .     9.8655   -12.1680    32.9787  0.0  0.0  ?  ?  ?  ?  ?  .   1186  HOH B   H1     1
+ATOM   3620 H   H2   . HOH  B ?  1186 .    10.4101   -11.4532    34.1970  0.0  0.0  ?  ?  ?  ?  ?  .   1186  HOH B   H2     1
+ATOM   3621 O   O    . HOH  B ?  1187 .    10.6035     4.8768    23.1881  0.0  0.0  ?  ?  ?  ?  ?  .   1187  HOH B    O     1
+ATOM   3622 H   H1   . HOH  B ?  1187 .     9.9680     4.4998    23.7966  0.0  0.0  ?  ?  ?  ?  ?  .   1187  HOH B   H1     1
+ATOM   3623 H   H2   . HOH  B ?  1187 .    10.1216     5.5699    22.7368  0.0  0.0  ?  ?  ?  ?  ?  .   1187  HOH B   H2     1
+ATOM   3624 O   O    . HOH  B ?  1188 .    11.8727     7.9554    24.5646  0.0  0.0  ?  ?  ?  ?  ?  .   1188  HOH B    O     1
+ATOM   3625 H   H1   . HOH  B ?  1188 .    11.5150     7.8335    25.4440  0.0  0.0  ?  ?  ?  ?  ?  .   1188  HOH B   H1     1
+ATOM   3626 H   H2   . HOH  B ?  1188 .    11.7576     8.8888    24.3860  0.0  0.0  ?  ?  ?  ?  ?  .   1188  HOH B   H2     1
+ATOM   3627 O   O    . HOH  B ?  1189 .    12.8109    12.6001    14.6420  0.0  0.0  ?  ?  ?  ?  ?  .   1189  HOH B    O     1
+ATOM   3628 H   H1   . HOH  B ?  1189 .    13.0657    13.4013    15.0997  0.0  0.0  ?  ?  ?  ?  ?  .   1189  HOH B   H1     1
+ATOM   3629 H   H2   . HOH  B ?  1189 .    11.8716    12.5181    14.8066  0.0  0.0  ?  ?  ?  ?  ?  .   1189  HOH B   H2     1
+ATOM   3630 O   O    . HOH  B ?  1190 .    13.1818    -9.1095    10.3064  0.0  0.0  ?  ?  ?  ?  ?  .   1190  HOH B    O     1
+ATOM   3631 H   H1   . HOH  B ?  1190 .    13.7694    -9.6517    10.8327  0.0  0.0  ?  ?  ?  ?  ?  .   1190  HOH B   H1     1
+ATOM   3632 H   H2   . HOH  B ?  1190 .    12.4984    -8.8335    10.9172  0.0  0.0  ?  ?  ?  ?  ?  .   1190  HOH B   H2     1
+ATOM   3633 O   O    . HOH  B ?  1191 .    11.3243    18.0987    22.5725  0.0  0.0  ?  ?  ?  ?  ?  .   1191  HOH B    O     1
+ATOM   3634 H   H1   . HOH  B ?  1191 .    11.3283    19.0234    22.3254  0.0  0.0  ?  ?  ?  ?  ?  .   1191  HOH B   H1     1
+ATOM   3635 H   H2   . HOH  B ?  1191 .    12.1620    17.7617    22.2548  0.0  0.0  ?  ?  ?  ?  ?  .   1191  HOH B   H2     1
+ATOM   3636 O   O    . HOH  B ?  1192 .    10.7523    17.7697    15.0991  0.0  0.0  ?  ?  ?  ?  ?  .   1192  HOH B    O     1
+ATOM   3637 H   H1   . HOH  B ?  1192 .    11.3854    17.2070    14.6532  0.0  0.0  ?  ?  ?  ?  ?  .   1192  HOH B   H1     1
+ATOM   3638 H   H2   . HOH  B ?  1192 .    10.2970    17.1853    15.7053  0.0  0.0  ?  ?  ?  ?  ?  .   1192  HOH B   H2     1
+ATOM   3639 O   O    . HOH  B ?  1193 .    12.9976    15.1391    15.8340  0.0  0.0  ?  ?  ?  ?  ?  .   1193  HOH B    O     1
+ATOM   3640 H   H1   . HOH  B ?  1193 .    13.6383    15.7803    16.1417  0.0  0.0  ?  ?  ?  ?  ?  .   1193  HOH B   H1     1
+ATOM   3641 H   H2   . HOH  B ?  1193 .    12.7619    15.4379    14.9557  0.0  0.0  ?  ?  ?  ?  ?  .   1193  HOH B   H2     1
+ATOM   3642 O   O    . HOH  B ?  1194 .    11.8625    16.6722     8.9144  0.0  0.0  ?  ?  ?  ?  ?  .   1194  HOH B    O     1
+ATOM   3643 H   H1   . HOH  B ?  1194 .    12.4521    17.0659     8.2713  0.0  0.0  ?  ?  ?  ?  ?  .   1194  HOH B   H1     1
+ATOM   3644 H   H2   . HOH  B ?  1194 .    12.1980    15.7839     9.0353  0.0  0.0  ?  ?  ?  ?  ?  .   1194  HOH B   H2     1
+ATOM   3645 O   O    . HOH  B ?  1195 .    11.0379     7.9436    19.7418  0.0  0.0  ?  ?  ?  ?  ?  .   1195  HOH B    O     1
+ATOM   3646 H   H1   . HOH  B ?  1195 .    10.5437     8.6207    19.2797  0.0  0.0  ?  ?  ?  ?  ?  .   1195  HOH B   H1     1
+ATOM   3647 H   H2   . HOH  B ?  1195 .    11.7045     7.6630    19.1148  0.0  0.0  ?  ?  ?  ?  ?  .   1195  HOH B   H2     1
+ATOM   3648 O   O    . HOH  B ?  1196 .    12.6160    16.5694    25.2813  0.0  0.0  ?  ?  ?  ?  ?  .   1196  HOH B    O     1
+ATOM   3649 H   H1   . HOH  B ?  1196 .    12.4107    16.1181    24.4624  0.0  0.0  ?  ?  ?  ?  ?  .   1196  HOH B   H1     1
+ATOM   3650 H   H2   . HOH  B ?  1196 .    13.5708    16.6358    25.2858  0.0  0.0  ?  ?  ?  ?  ?  .   1196  HOH B   H2     1
+ATOM   3651 O   O    . HOH  B ?  1197 .    13.6752    -4.5306     8.2643  0.0  0.0  ?  ?  ?  ?  ?  .   1197  HOH B    O     1
+ATOM   3652 H   H1   . HOH  B ?  1197 .    14.5240    -4.8130     7.9236  0.0  0.0  ?  ?  ?  ?  ?  .   1197  HOH B   H1     1
+ATOM   3653 H   H2   . HOH  B ?  1197 .    13.6948    -4.7748     9.1897  0.0  0.0  ?  ?  ?  ?  ?  .   1197  HOH B   H2     1
+ATOM   3654 O   O    . HOH  B ?  1198 .    11.1176    -8.4998    12.0844  0.0  0.0  ?  ?  ?  ?  ?  .   1198  HOH B    O     1
+ATOM   3655 H   H1   . HOH  B ?  1198 .    10.6107    -9.3094    12.1466  0.0  0.0  ?  ?  ?  ?  ?  .   1198  HOH B   H1     1
+ATOM   3656 H   H2   . HOH  B ?  1198 .    11.0063    -8.0808    12.9377  0.0  0.0  ?  ?  ?  ?  ?  .   1198  HOH B   H2     1
+ATOM   3657 O   O    . HOH  B ?  1199 .    14.1640    12.3924    34.6267  0.0  0.0  ?  ?  ?  ?  ?  .   1199  HOH B    O     1
+ATOM   3658 H   H1   . HOH  B ?  1199 .    14.2598    11.5120    34.2635  0.0  0.0  ?  ?  ?  ?  ?  .   1199  HOH B   H1     1
+ATOM   3659 H   H2   . HOH  B ?  1199 .    14.8139    12.4346    35.3282  0.0  0.0  ?  ?  ?  ?  ?  .   1199  HOH B   H2     1
+ATOM   3660 O   O    . HOH  B ?  1200 .    14.2399     9.8486    33.5809  0.0  0.0  ?  ?  ?  ?  ?  .   1200  HOH B    O     1
+ATOM   3661 H   H1   . HOH  B ?  1200 .    13.7424     9.5097    32.8367  0.0  0.0  ?  ?  ?  ?  ?  .   1200  HOH B   H1     1
+ATOM   3662 H   H2   . HOH  B ?  1200 .    15.1388     9.5624    33.4189  0.0  0.0  ?  ?  ?  ?  ?  .   1200  HOH B   H2     1
+ATOM   3663 O   O    . HOH  B ?  1201 .     9.4840    13.5644    29.6475  0.0  0.0  ?  ?  ?  ?  ?  .   1201  HOH B    O     1
+ATOM   3664 H   H1   . HOH  B ?  1201 .     9.3859    12.7079    30.0635  0.0  0.0  ?  ?  ?  ?  ?  .   1201  HOH B   H1     1
+ATOM   3665 H   H2   . HOH  B ?  1201 .    10.4110    13.7780    29.7539  0.0  0.0  ?  ?  ?  ?  ?  .   1201  HOH B   H2     1
+ATOM   3666 O   O    . HOH  B ?  1202 .    12.7207    14.1719    10.0146  0.0  0.0  ?  ?  ?  ?  ?  .   1202  HOH B    O     1
+ATOM   3667 H   H1   . HOH  B ?  1202 .    13.6422    14.3484     9.8251  0.0  0.0  ?  ?  ?  ?  ?  .   1202  HOH B   H1     1
+ATOM   3668 H   H2   . HOH  B ?  1202 .    12.7398    13.4767    10.6724  0.0  0.0  ?  ?  ?  ?  ?  .   1202  HOH B   H2     1
+ATOM   3669 O   O    . HOH  B ?  1203 .    11.3248     9.6099    29.3075  0.0  0.0  ?  ?  ?  ?  ?  .   1203  HOH B    O     1
+ATOM   3670 H   H1   . HOH  B ?  1203 .    11.1772     9.0514    28.5443  0.0  0.0  ?  ?  ?  ?  ?  .   1203  HOH B   H1     1
+ATOM   3671 H   H2   . HOH  B ?  1203 .    11.6645    10.4278    28.9443  0.0  0.0  ?  ?  ?  ?  ?  .   1203  HOH B   H2     1
+ATOM   3672 O   O    . HOH  B ?  1204 .    11.0383    14.4767    32.8166  0.0  0.0  ?  ?  ?  ?  ?  .   1204  HOH B    O     1
+ATOM   3673 H   H1   . HOH  B ?  1204 .    10.1285    14.7741    32.8248  0.0  0.0  ?  ?  ?  ?  ?  .   1204  HOH B   H1     1
+ATOM   3674 H   H2   . HOH  B ?  1204 .    11.0992    13.8704    33.5548  0.0  0.0  ?  ?  ?  ?  ?  .   1204  HOH B   H2     1
+ATOM   3675 O   O    . HOH  B ?  1205 .     9.7089    -4.9293    23.9685  0.0  0.0  ?  ?  ?  ?  ?  .   1205  HOH B    O     1
+ATOM   3676 H   H1   . HOH  B ?  1205 .    10.0539    -4.1625    24.4258  0.0  0.0  ?  ?  ?  ?  ?  .   1205  HOH B   H1     1
+ATOM   3677 H   H2   . HOH  B ?  1205 .     9.5172    -4.6155    23.0847  0.0  0.0  ?  ?  ?  ?  ?  .   1205  HOH B   H2     1
+ATOM   3678 O   O    . HOH  B ?  1206 .    10.5913    11.7582    20.2392  0.0  0.0  ?  ?  ?  ?  ?  .   1206  HOH B    O     1
+ATOM   3679 H   H1   . HOH  B ?  1206 .    10.4026    11.0836    19.5869  0.0  0.0  ?  ?  ?  ?  ?  .   1206  HOH B   H1     1
+ATOM   3680 H   H2   . HOH  B ?  1206 .    11.5004    11.5991    20.4929  0.0  0.0  ?  ?  ?  ?  ?  .   1206  HOH B   H2     1
+ATOM   3681 O   O    . HOH  B ?  1207 .    11.2942    14.8770    17.9764  0.0  0.0  ?  ?  ?  ?  ?  .   1207  HOH B    O     1
+ATOM   3682 H   H1   . HOH  B ?  1207 .    11.8821    14.7882    17.2263  0.0  0.0  ?  ?  ?  ?  ?  .   1207  HOH B   H1     1
+ATOM   3683 H   H2   . HOH  B ?  1207 .    10.6296    14.2014    17.8417  0.0  0.0  ?  ?  ?  ?  ?  .   1207  HOH B   H2     1
+ATOM   3684 O   O    . HOH  B ?  1208 .     9.2646    -6.7495     8.3843  0.0  0.0  ?  ?  ?  ?  ?  .   1208  HOH B    O     1
+ATOM   3685 H   H1   . HOH  B ?  1208 .     9.8674    -7.2378     7.8234  0.0  0.0  ?  ?  ?  ?  ?  .   1208  HOH B   H1     1
+ATOM   3686 H   H2   . HOH  B ?  1208 .     8.4644    -7.2747     8.3911  0.0  0.0  ?  ?  ?  ?  ?  .   1208  HOH B   H2     1
+ATOM   3687 O   O    . HOH  B ?  1209 .    11.7139     3.7314    11.8364  0.0  0.0  ?  ?  ?  ?  ?  .   1209  HOH B    O     1
+ATOM   3688 H   H1   . HOH  B ?  1209 .    11.0058     3.8494    11.2032  0.0  0.0  ?  ?  ?  ?  ?  .   1209  HOH B   H1     1
+ATOM   3689 H   H2   . HOH  B ?  1209 .    11.5968     2.8396    12.1639  0.0  0.0  ?  ?  ?  ?  ?  .   1209  HOH B   H2     1
+ATOM   3690 O   O    . HOH  B ?  1210 .     9.7397     1.1225    18.5791  0.0  0.0  ?  ?  ?  ?  ?  .   1210  HOH B    O     1
+ATOM   3691 H   H1   . HOH  B ?  1210 .     9.8616     0.4972    19.2935  0.0  0.0  ?  ?  ?  ?  ?  .   1210  HOH B   H1     1
+ATOM   3692 H   H2   . HOH  B ?  1210 .    10.6198     1.4501    18.3941  0.0  0.0  ?  ?  ?  ?  ?  .   1210  HOH B   H2     1
+ATOM   3693 O   O    . HOH  B ?  1211 .     9.8089    -4.8577    14.1486  0.0  0.0  ?  ?  ?  ?  ?  .   1211  HOH B    O     1
+ATOM   3694 H   H1   . HOH  B ?  1211 .     9.0673    -5.2510    13.6885  0.0  0.0  ?  ?  ?  ?  ?  .   1211  HOH B   H1     1
+ATOM   3695 H   H2   . HOH  B ?  1211 .    10.2499    -4.3281    13.4843  0.0  0.0  ?  ?  ?  ?  ?  .   1211  HOH B   H2     1
+ATOM   3696 O   O    . HOH  B ?  1212 .    12.6764     7.4631    21.9034  0.0  0.0  ?  ?  ?  ?  ?  .   1212  HOH B    O     1
+ATOM   3697 H   H1   . HOH  B ?  1212 .    11.9799     7.6522    21.2746  0.0  0.0  ?  ?  ?  ?  ?  .   1212  HOH B   H1     1
+ATOM   3698 H   H2   . HOH  B ?  1212 .    12.2712     7.6023    22.7593  0.0  0.0  ?  ?  ?  ?  ?  .   1212  HOH B   H2     1
+ATOM   3699 O   O    . HOH  B ?  1213 .    12.1462    -7.4402    28.5793  0.0  0.0  ?  ?  ?  ?  ?  .   1213  HOH B    O     1
+ATOM   3700 H   H1   . HOH  B ?  1213 .    11.9186    -7.8708    27.7552  0.0  0.0  ?  ?  ?  ?  ?  .   1213  HOH B   H1     1
+ATOM   3701 H   H2   . HOH  B ?  1213 .    12.4979    -6.5897    28.3165  0.0  0.0  ?  ?  ?  ?  ?  .   1213  HOH B   H2     1
+ATOM   3702 O   O    . HOH  B ?  1214 .    12.5987    -2.1903    15.3475  0.0  0.0  ?  ?  ?  ?  ?  .   1214  HOH B    O     1
+ATOM   3703 H   H1   . HOH  B ?  1214 .    12.9218    -1.5731    16.0040  0.0  0.0  ?  ?  ?  ?  ?  .   1214  HOH B   H1     1
+ATOM   3704 H   H2   . HOH  B ?  1214 .    11.8986    -1.7174    14.8976  0.0  0.0  ?  ?  ?  ?  ?  .   1214  HOH B   H2     1
+ATOM   3705 O   O    . HOH  B ?  1215 .    10.3300    -2.5063    25.2824  0.0  0.0  ?  ?  ?  ?  ?  .   1215  HOH B    O     1
+ATOM   3706 H   H1   . HOH  B ?  1215 .    11.0567    -1.8902    25.1898  0.0  0.0  ?  ?  ?  ?  ?  .   1215  HOH B   H1     1
+ATOM   3707 H   H2   . HOH  B ?  1215 .    10.2732    -2.6707    26.2236  0.0  0.0  ?  ?  ?  ?  ?  .   1215  HOH B   H2     1
+ATOM   3708 O   O    . HOH  B ?  1216 .    13.3195     6.6301    27.8845  0.0  0.0  ?  ?  ?  ?  ?  .   1216  HOH B    O     1
+ATOM   3709 H   H1   . HOH  B ?  1216 .    12.5323     7.1468    27.7123  0.0  0.0  ?  ?  ?  ?  ?  .   1216  HOH B   H1     1
+ATOM   3710 H   H2   . HOH  B ?  1216 .    13.3329     6.5229    28.8355  0.0  0.0  ?  ?  ?  ?  ?  .   1216  HOH B   H2     1
+ATOM   3711 O   O    . HOH  B ?  1217 .    11.7387    -3.8979    20.8717  0.0  0.0  ?  ?  ?  ?  ?  .   1217  HOH B    O     1
+ATOM   3712 H   H1   . HOH  B ?  1217 .    10.8217    -3.8022    21.1290  0.0  0.0  ?  ?  ?  ?  ?  .   1217  HOH B   H1     1
+ATOM   3713 H   H2   . HOH  B ?  1217 .    11.9605    -3.0632    20.4590  0.0  0.0  ?  ?  ?  ?  ?  .   1217  HOH B   H2     1
+ATOM   3714 O   O    . HOH  B ?  1218 .    10.4727     8.0235    14.1290  0.0  0.0  ?  ?  ?  ?  ?  .   1218  HOH B    O     1
+ATOM   3715 H   H1   . HOH  B ?  1218 .    11.2841     7.7092    14.5279  0.0  0.0  ?  ?  ?  ?  ?  .   1218  HOH B   H1     1
+ATOM   3716 H   H2   . HOH  B ?  1218 .    10.2253     8.7837    14.6554  0.0  0.0  ?  ?  ?  ?  ?  .   1218  HOH B   H2     1
+ATOM   3717 O   O    . HOH  B ?  1219 .    14.3829    -0.3650     8.1139  0.0  0.0  ?  ?  ?  ?  ?  .   1219  HOH B    O     1
+ATOM   3718 H   H1   . HOH  B ?  1219 .    13.7481     0.2612     8.4618  0.0  0.0  ?  ?  ?  ?  ?  .   1219  HOH B   H1     1
+ATOM   3719 H   H2   . HOH  B ?  1219 .    14.9498    -0.5703     8.8573  0.0  0.0  ?  ?  ?  ?  ?  .   1219  HOH B   H2     1
+ATOM   3720 O   O    . HOH  B ?  1220 .    10.1525     0.7198    10.2330  0.0  0.0  ?  ?  ?  ?  ?  .   1220  HOH B    O     1
+ATOM   3721 H   H1   . HOH  B ?  1220 .     9.3772     1.2650    10.0998  0.0  0.0  ?  ?  ?  ?  ?  .   1220  HOH B   H1     1
+ATOM   3722 H   H2   . HOH  B ?  1220 .     9.8041    -0.1554    10.4031  0.0  0.0  ?  ?  ?  ?  ?  .   1220  HOH B   H2     1
+ATOM   3723 O   O    . HOH  B ?  1221 .    11.0136     1.2270    12.7566  0.0  0.0  ?  ?  ?  ?  ?  .   1221  HOH B    O     1
+ATOM   3724 H   H1   . HOH  B ?  1221 .    10.7793     1.0236    11.8511  0.0  0.0  ?  ?  ?  ?  ?  .   1221  HOH B   H1     1
+ATOM   3725 H   H2   . HOH  B ?  1221 .    10.9810     0.3836    13.2082  0.0  0.0  ?  ?  ?  ?  ?  .   1221  HOH B   H2     1
+ATOM   3726 O   O    . HOH  B ?  1222 .    12.8764     4.5025    34.3552  0.0  0.0  ?  ?  ?  ?  ?  .   1222  HOH B    O     1
+ATOM   3727 H   H1   . HOH  B ?  1222 .    12.9807     4.5641    33.4057  0.0  0.0  ?  ?  ?  ?  ?  .   1222  HOH B   H1     1
+ATOM   3728 H   H2   . HOH  B ?  1222 .    13.7576     4.3214    34.6822  0.0  0.0  ?  ?  ?  ?  ?  .   1222  HOH B   H2     1
+ATOM   3729 O   O    . HOH  B ?  1223 .    11.3891     1.8742    33.3581  0.0  0.0  ?  ?  ?  ?  ?  .   1223  HOH B    O     1
+ATOM   3730 H   H1   . HOH  B ?  1223 .    11.5323     2.0367    34.2905  0.0  0.0  ?  ?  ?  ?  ?  .   1223  HOH B   H1     1
+ATOM   3731 H   H2   . HOH  B ?  1223 .    11.6556     2.6873    32.9291  0.0  0.0  ?  ?  ?  ?  ?  .   1223  HOH B   H2     1
+ATOM   3732 O   O    . HOH  B ?  1224 .    10.0211    -6.3030    32.8406  0.0  0.0  ?  ?  ?  ?  ?  .   1224  HOH B    O     1
+ATOM   3733 H   H1   . HOH  B ?  1224 .    10.1937    -6.9852    32.1917  0.0  0.0  ?  ?  ?  ?  ?  .   1224  HOH B   H1     1
+ATOM   3734 H   H2   . HOH  B ?  1224 .    10.0424    -5.4864    32.3417  0.0  0.0  ?  ?  ?  ?  ?  .   1224  HOH B   H2     1
+ATOM   3735 O   O    . HOH  B ?  1225 .    13.2326    -0.3469    28.9989  0.0  0.0  ?  ?  ?  ?  ?  .   1225  HOH B    O     1
+ATOM   3736 H   H1   . HOH  B ?  1225 .    12.9706     0.3221    28.3664  0.0  0.0  ?  ?  ?  ?  ?  .   1225  HOH B   H1     1
+ATOM   3737 H   H2   . HOH  B ?  1225 .    13.3776     0.1359    29.8126  0.0  0.0  ?  ?  ?  ?  ?  .   1225  HOH B   H2     1
+ATOM   3738 O   O    . HOH  B ?  1226 .    11.6400    -2.4826    29.7541  0.0  0.0  ?  ?  ?  ?  ?  .   1226  HOH B    O     1
+ATOM   3739 H   H1   . HOH  B ?  1226 .    12.2758    -1.8406    29.4380  0.0  0.0  ?  ?  ?  ?  ?  .   1226  HOH B   H1     1
+ATOM   3740 H   H2   . HOH  B ?  1226 .    11.1046    -2.6876    28.9876  0.0  0.0  ?  ?  ?  ?  ?  .   1226  HOH B   H2     1
+ATOM   3741 O   O    . HOH  B ?  1227 .    13.5675     6.0603    30.5901  0.0  0.0  ?  ?  ?  ?  ?  .   1227  HOH B    O     1
+ATOM   3742 H   H1   . HOH  B ?  1227 .    12.9774     5.3593    30.8668  0.0  0.0  ?  ?  ?  ?  ?  .   1227  HOH B   H1     1
+ATOM   3743 H   H2   . HOH  B ?  1227 .    14.4451     5.7065    30.7351  0.0  0.0  ?  ?  ?  ?  ?  .   1227  HOH B   H2     1
+ATOM   3744 O   O    . HOH  B ?  1228 .    10.5294    -6.0193    10.7676  0.0  0.0  ?  ?  ?  ?  ?  .   1228  HOH B    O     1
+ATOM   3745 H   H1   . HOH  B ?  1228 .    10.1051    -6.2340     9.9368  0.0  0.0  ?  ?  ?  ?  ?  .   1228  HOH B   H1     1
+ATOM   3746 H   H2   . HOH  B ?  1228 .    10.7607    -6.8678    11.1453  0.0  0.0  ?  ?  ?  ?  ?  .   1228  HOH B   H2     1
+ATOM   3747 O   O    . HOH  B ?  1229 .    11.1572    -6.0184    35.4423  0.0  0.0  ?  ?  ?  ?  ?  .   1229  HOH B    O     1
+ATOM   3748 H   H1   . HOH  B ?  1229 .    11.8045    -5.3571    35.1975  0.0  0.0  ?  ?  ?  ?  ?  .   1229  HOH B   H1     1
+ATOM   3749 H   H2   . HOH  B ?  1229 .    10.7266    -6.2490    34.6191  0.0  0.0  ?  ?  ?  ?  ?  .   1229  HOH B   H2     1
+ATOM   3750 O   O    . HOH  B ?  1230 .    12.3205     3.7144    31.3770  0.0  0.0  ?  ?  ?  ?  ?  .   1230  HOH B    O     1
+ATOM   3751 H   H1   . HOH  B ?  1230 .    11.5446     3.6178    30.8248  0.0  0.0  ?  ?  ?  ?  ?  .   1230  HOH B   H1     1
+ATOM   3752 H   H2   . HOH  B ?  1230 .    12.8370     2.9271    31.2049  0.0  0.0  ?  ?  ?  ?  ?  .   1230  HOH B   H2     1
+ATOM   3753 O   O    . HOH  B ?  1231 .     9.6661    -4.1159    31.0631  0.0  0.0  ?  ?  ?  ?  ?  .   1231  HOH B    O     1
+ATOM   3754 H   H1   . HOH  B ?  1231 .    10.4459    -3.7456    30.6495  0.0  0.0  ?  ?  ?  ?  ?  .   1231  HOH B   H1     1
+ATOM   3755 H   H2   . HOH  B ?  1231 .     9.2713    -3.3808    31.5322  0.0  0.0  ?  ?  ?  ?  ?  .   1231  HOH B   H2     1
+ATOM   3756 O   O    . HOH  B ?  1232 .     9.9707    -0.8290    20.4982  0.0  0.0  ?  ?  ?  ?  ?  .   1232  HOH B    O     1
+ATOM   3757 H   H1   . HOH  B ?  1232 .     9.3082    -0.9351    21.1810  0.0  0.0  ?  ?  ?  ?  ?  .   1232  HOH B   H1     1
+ATOM   3758 H   H2   . HOH  B ?  1232 .     9.7786    -1.5230    19.8676  0.0  0.0  ?  ?  ?  ?  ?  .   1232  HOH B   H2     1
+ATOM   3759 O   O    . HOH  B ?  1233 .    13.1269     5.4524    24.2520  0.0  0.0  ?  ?  ?  ?  ?  .   1233  HOH B    O     1
+ATOM   3760 H   H1   . HOH  B ?  1233 .    12.9282     6.3757    24.4078  0.0  0.0  ?  ?  ?  ?  ?  .   1233  HOH B   H1     1
+ATOM   3761 H   H2   . HOH  B ?  1233 .    12.3270     5.0967    23.8648  0.0  0.0  ?  ?  ?  ?  ?  .   1233  HOH B   H2     1
+ATOM   3762 O   O    . HOH  B ?  1234 .    10.3712    -2.7839    33.8390  0.0  0.0  ?  ?  ?  ?  ?  .   1234  HOH B    O     1
+ATOM   3763 H   H1   . HOH  B ?  1234 .    10.8364    -2.1027    33.3534  0.0  0.0  ?  ?  ?  ?  ?  .   1234  HOH B   H1     1
+ATOM   3764 H   H2   . HOH  B ?  1234 .    11.0645    -3.3225    34.2207  0.0  0.0  ?  ?  ?  ?  ?  .   1234  HOH B   H2     1
+ATOM   3765 O   O    . HOH  B ?  1235 .    13.3557     4.1400    26.6394  0.0  0.0  ?  ?  ?  ?  ?  .   1235  HOH B    O     1
+ATOM   3766 H   H1   . HOH  B ?  1235 .    13.2380     4.9456    27.1429  0.0  0.0  ?  ?  ?  ?  ?  .   1235  HOH B   H1     1
+ATOM   3767 H   H2   . HOH  B ?  1235 .    13.3288     4.4223    25.7252  0.0  0.0  ?  ?  ?  ?  ?  .   1235  HOH B   H2     1
+ATOM   3768 O   O    . HOH  B ?  1236 .    10.1071     3.2763    29.7864  0.0  0.0  ?  ?  ?  ?  ?  .   1236  HOH B    O     1
+ATOM   3769 H   H1   . HOH  B ?  1236 .     9.3706     2.9729    30.3172  0.0  0.0  ?  ?  ?  ?  ?  .   1236  HOH B   H1     1
+ATOM   3770 H   H2   . HOH  B ?  1236 .    10.0034     2.8223    28.9502  0.0  0.0  ?  ?  ?  ?  ?  .   1236  HOH B   H2     1
+ATOM   3771 O   O    . HOH  B ?  1237 .    12.3997     1.5653    27.1640  0.0  0.0  ?  ?  ?  ?  ?  .   1237  HOH B    O     1
+ATOM   3772 H   H1   . HOH  B ?  1237 .    12.8513     2.3887    26.9790  0.0  0.0  ?  ?  ?  ?  ?  .   1237  HOH B   H1     1
+ATOM   3773 H   H2   . HOH  B ?  1237 .    11.4725     1.8015    27.1936  0.0  0.0  ?  ?  ?  ?  ?  .   1237  HOH B   H2     1
+ATOM   3774 O   O    . HOH  B ?  1238 .    12.9078    -2.3216     6.8470  0.0  0.0  ?  ?  ?  ?  ?  .   1238  HOH B    O     1
+ATOM   3775 H   H1   . HOH  B ?  1238 .    13.4618    -1.6100     7.1679  0.0  0.0  ?  ?  ?  ?  ?  .   1238  HOH B   H1     1
+ATOM   3776 H   H2   . HOH  B ?  1238 .    13.1484    -3.0749     7.3863  0.0  0.0  ?  ?  ?  ?  ?  .   1238  HOH B   H2     1
+ATOM   3777 O   O    . HOH  B ?  1239 .    14.1733    -4.7355    21.8937  0.0  0.0  ?  ?  ?  ?  ?  .   1239  HOH B    O     1
+ATOM   3778 H   H1   . HOH  B ?  1239 .    14.1149    -5.6132    21.5162  0.0  0.0  ?  ?  ?  ?  ?  .   1239  HOH B   H1     1
+ATOM   3779 H   H2   . HOH  B ?  1239 .    13.3479    -4.3151    21.6523  0.0  0.0  ?  ?  ?  ?  ?  .   1239  HOH B   H2     1
+ATOM   3780 O   O    . HOH  B ?  1240 .    11.0090    18.5677    28.6045  0.0  0.0  ?  ?  ?  ?  ?  .   1240  HOH B    O     1
+ATOM   3781 H   H1   . HOH  B ?  1240 .    10.6065    17.7027    28.5277  0.0  0.0  ?  ?  ?  ?  ?  .   1240  HOH B   H1     1
+ATOM   3782 H   H2   . HOH  B ?  1240 .    11.2989    18.7772    27.7166  0.0  0.0  ?  ?  ?  ?  ?  .   1240  HOH B   H2     1
+ATOM   3783 O   O    . HOH  B ?  1241 .    10.8868    -7.4953    23.6901  0.0  0.0  ?  ?  ?  ?  ?  .   1241  HOH B    O     1
+ATOM   3784 H   H1   . HOH  B ?  1241 .    10.1282    -7.9774    23.3609  0.0  0.0  ?  ?  ?  ?  ?  .   1241  HOH B   H1     1
+ATOM   3785 H   H2   . HOH  B ?  1241 .    10.5718    -6.5981    23.7999  0.0  0.0  ?  ?  ?  ?  ?  .   1241  HOH B   H2     1
+ATOM   3786 O   O    . HOH  B ?  1242 .    10.9314    14.4439    20.7875  0.0  0.0  ?  ?  ?  ?  ?  .   1242  HOH B    O     1
+ATOM   3787 H   H1   . HOH  B ?  1242 .    10.7430    13.5115    20.6807  0.0  0.0  ?  ?  ?  ?  ?  .   1242  HOH B   H1     1
+ATOM   3788 H   H2   . HOH  B ?  1242 .    11.1537    14.7463    19.9070  0.0  0.0  ?  ?  ?  ?  ?  .   1242  HOH B   H2     1
+ATOM   3789 O   O    . HOH  B ?  1243 .    11.4557    19.2241    25.8682  0.0  0.0  ?  ?  ?  ?  ?  .   1243  HOH B    O     1
+ATOM   3790 H   H1   . HOH  B ?  1243 .    11.7965    18.3933    25.5366  0.0  0.0  ?  ?  ?  ?  ?  .   1243  HOH B   H1     1
+ATOM   3791 H   H2   . HOH  B ?  1243 .    10.5340    19.2255    25.6101  0.0  0.0  ?  ?  ?  ?  ?  .   1243  HOH B   H2     1
+ATOM   3792 O   O    . HOH  B ?  1244 .    10.6958     7.8125    27.1819  0.0  0.0  ?  ?  ?  ?  ?  .   1244  HOH B    O     1
+ATOM   3793 H   H1   . HOH  B ?  1244 .     9.8691     8.2109    26.9098  0.0  0.0  ?  ?  ?  ?  ?  .   1244  HOH B   H1     1
+ATOM   3794 H   H2   . HOH  B ?  1244 .    10.4442     6.9661    27.5514  0.0  0.0  ?  ?  ?  ?  ?  .   1244  HOH B   H2     1
+ATOM   3795 O   O    . HOH  B ?  1245 .    10.7488    16.9262    11.3985  0.0  0.0  ?  ?  ?  ?  ?  .   1245  HOH B    O     1
+ATOM   3796 H   H1   . HOH  B ?  1245 .    11.0799    16.8553    10.5032  0.0  0.0  ?  ?  ?  ?  ?  .   1245  HOH B   H1     1
+ATOM   3797 H   H2   . HOH  B ?  1245 .    10.9189    17.8351    11.6459  0.0  0.0  ?  ?  ?  ?  ?  .   1245  HOH B   H2     1
+ATOM   3798 O   O    . HOH  B ?  1246 .    12.0838    12.0491    28.3951  0.0  0.0  ?  ?  ?  ?  ?  .   1246  HOH B    O     1
+ATOM   3799 H   H1   . HOH  B ?  1246 .    12.1394    12.5784    27.5996  0.0  0.0  ?  ?  ?  ?  ?  .   1246  HOH B   H1     1
+ATOM   3800 H   H2   . HOH  B ?  1246 .    12.1640    12.6807    29.1098  0.0  0.0  ?  ?  ?  ?  ?  .   1246  HOH B   H2     1
+ATOM   3801 O   O    . HOH  B ?  1247 .    12.7128    15.0094    22.8957  0.0  0.0  ?  ?  ?  ?  ?  .   1247  HOH B    O     1
+ATOM   3802 H   H1   . HOH  B ?  1247 .    12.0567    14.6497    22.2987  0.0  0.0  ?  ?  ?  ?  ?  .   1247  HOH B   H1     1
+ATOM   3803 H   H2   . HOH  B ?  1247 .    13.0570    15.7773    22.4396  0.0  0.0  ?  ?  ?  ?  ?  .   1247  HOH B   H2     1
+ATOM   3804 O   O    . HOH  B ?  1248 .    11.5133    12.9316    35.0061  0.0  0.0  ?  ?  ?  ?  ?  .   1248  HOH B    O     1
+ATOM   3805 H   H1   . HOH  B ?  1248 .    11.0445    12.1264    35.2255  0.0  0.0  ?  ?  ?  ?  ?  .   1248  HOH B   H1     1
+ATOM   3806 H   H2   . HOH  B ?  1248 .    12.4344    12.6729    34.9779  0.0  0.0  ?  ?  ?  ?  ?  .   1248  HOH B   H2     1
+ATOM   3807 O   O    . HOH  B ?  1249 .     9.7385     5.5364    28.2107  0.0  0.0  ?  ?  ?  ?  ?  .   1249  HOH B    O     1
+ATOM   3808 H   H1   . HOH  B ?  1249 .    10.0067     4.8483    28.8197  0.0  0.0  ?  ?  ?  ?  ?  .   1249  HOH B   H1     1
+ATOM   3809 H   H2   . HOH  B ?  1249 .     8.9104     5.2245    27.8458  0.0  0.0  ?  ?  ?  ?  ?  .   1249  HOH B   H2     1
+ATOM   3810 O   O    . HOH  B ?  1250 .    13.5582    16.4193    18.8806  0.0  0.0  ?  ?  ?  ?  ?  .   1250  HOH B    O     1
+ATOM   3811 H   H1   . HOH  B ?  1250 .    12.7113    16.1170    18.5527  0.0  0.0  ?  ?  ?  ?  ?  .   1250  HOH B   H1     1
+ATOM   3812 H   H2   . HOH  B ?  1250 .    13.9707    16.8411    18.1269  0.0  0.0  ?  ?  ?  ?  ?  .   1250  HOH B   H2     1
+ATOM   3813 O   O    . HOH  B ?  1251 .    10.0302    14.2756    10.8515  0.0  0.0  ?  ?  ?  ?  ?  .   1251  HOH B    O     1
+ATOM   3814 H   H1   . HOH  B ?  1251 .    10.9115    14.1362    10.5051  0.0  0.0  ?  ?  ?  ?  ?  .   1251  HOH B   H1     1
+ATOM   3815 H   H2   . HOH  B ?  1251 .    10.0168    15.1973    11.1096  0.0  0.0  ?  ?  ?  ?  ?  .   1251  HOH B   H2     1
+ATOM   3816 O   O    . HOH  B ?  1252 .    10.1677    12.7652    25.1143  0.0  0.0  ?  ?  ?  ?  ?  .   1252  HOH B    O     1
+ATOM   3817 H   H1   . HOH  B ?  1252 .    10.9236    13.1429    25.5640  0.0  0.0  ?  ?  ?  ?  ?  .   1252  HOH B   H1     1
+ATOM   3818 H   H2   . HOH  B ?  1252 .     9.6296    13.5195    24.8744  0.0  0.0  ?  ?  ?  ?  ?  .   1252  HOH B   H2     1
+ATOM   3819 O   O    . HOH  B ?  1253 .    10.6566    19.8636    16.8866  0.0  0.0  ?  ?  ?  ?  ?  .   1253  HOH B    O     1
+ATOM   3820 H   H1   . HOH  B ?  1253 .    10.9436    19.1769    16.2847  0.0  0.0  ?  ?  ?  ?  ?  .   1253  HOH B   H1     1
+ATOM   3821 H   H2   . HOH  B ?  1253 .     9.7123    19.7311    16.9692  0.0  0.0  ?  ?  ?  ?  ?  .   1253  HOH B   H2     1
+ATOM   3822 O   O    . HOH  B ?  1254 .     9.6456   -10.8633    12.4189  0.0  0.0  ?  ?  ?  ?  ?  .   1254  HOH B    O     1
+ATOM   3823 H   H1   . HOH  B ?  1254 .     9.2660   -10.9096    11.5415  0.0  0.0  ?  ?  ?  ?  ?  .   1254  HOH B   H1     1
+ATOM   3824 H   H2   . HOH  B ?  1254 .    10.0665   -11.7139    12.5436  0.0  0.0  ?  ?  ?  ?  ?  .   1254  HOH B   H2     1
+ATOM   3825 O   O    . HOH  B ?  1255 .    10.1111    12.6884    15.1602  0.0  0.0  ?  ?  ?  ?  ?  .   1255  HOH B    O     1
+ATOM   3826 H   H1   . HOH  B ?  1255 .     9.5456    12.8465    14.4042  0.0  0.0  ?  ?  ?  ?  ?  .   1255  HOH B   H1     1
+ATOM   3827 H   H2   . HOH  B ?  1255 .     9.6187    13.0343    15.9046  0.0  0.0  ?  ?  ?  ?  ?  .   1255  HOH B   H2     1
+ATOM   3828 O   O    . HOH  B ?  1256 .    13.0428     8.7258    31.3779  0.0  0.0  ?  ?  ?  ?  ?  .   1256  HOH B    O     1
+ATOM   3829 H   H1   . HOH  B ?  1256 .    13.2039     7.8133    31.1376  0.0  0.0  ?  ?  ?  ?  ?  .   1256  HOH B   H1     1
+ATOM   3830 H   H2   . HOH  B ?  1256 .    12.4284     9.0434    30.7163  0.0  0.0  ?  ?  ?  ?  ?  .   1256  HOH B   H2     1
+ATOM   3831 O   O    . HOH  B ?  1257 .    12.0414    14.1200    30.2365  0.0  0.0  ?  ?  ?  ?  ?  .   1257  HOH B    O     1
+ATOM   3832 H   H1   . HOH  B ?  1257 .    12.8870    14.5599    30.1487  0.0  0.0  ?  ?  ?  ?  ?  .   1257  HOH B   H1     1
+ATOM   3833 H   H2   . HOH  B ?  1257 .    11.7712    14.2970    31.1375  0.0  0.0  ?  ?  ?  ?  ?  .   1257  HOH B   H2     1
+ATOM   3834 O   O    . HOH  B ?  1258 .    12.4839    -9.9499     7.7393  0.0  0.0  ?  ?  ?  ?  ?  .   1258  HOH B    O     1
+ATOM   3835 H   H1   . HOH  B ?  1258 .    11.9688    -9.2420     7.3522  0.0  0.0  ?  ?  ?  ?  ?  .   1258  HOH B   H1     1
+ATOM   3836 H   H2   . HOH  B ?  1258 .    12.6609    -9.6567     8.6332  0.0  0.0  ?  ?  ?  ?  ?  .   1258  HOH B   H2     1
+ATOM   3837 O   O    . HOH  B ?  1259 .    12.2620    18.5600    31.0810  0.0  0.0  ?  ?  ?  ?  ?  .   1259  HOH B    O     1
+ATOM   3838 H   H1   . HOH  B ?  1259 .    11.9053    18.5895    30.1932  0.0  0.0  ?  ?  ?  ?  ?  .   1259  HOH B   H1     1
+ATOM   3839 H   H2   . HOH  B ?  1259 .    12.6768    19.4142    31.2014  0.0  0.0  ?  ?  ?  ?  ?  .   1259  HOH B   H2     1
+ATOM   3840 O   O    . HOH  B ?  1260 .    12.4256     9.6758     7.1072  0.0  0.0  ?  ?  ?  ?  ?  .   1260  HOH B    O     1
+ATOM   3841 H   H1   . HOH  B ?  1260 .    12.2614     9.9474     8.0103  0.0  0.0  ?  ?  ?  ?  ?  .   1260  HOH B   H1     1
+ATOM   3842 H   H2   . HOH  B ?  1260 .    11.5953     9.8281     6.6561  0.0  0.0  ?  ?  ?  ?  ?  .   1260  HOH B   H2     1
+ATOM   3843 O   O    . HOH  B ?  1261 .    11.5588    -8.5864    26.2033  0.0  0.0  ?  ?  ?  ?  ?  .   1261  HOH B    O     1
+ATOM   3844 H   H1   . HOH  B ?  1261 .    11.4454    -8.1832    25.3427  0.0  0.0  ?  ?  ?  ?  ?  .   1261  HOH B   H1     1
+ATOM   3845 H   H2   . HOH  B ?  1261 .    11.3925    -9.5175    26.0559  0.0  0.0  ?  ?  ?  ?  ?  .   1261  HOH B   H2     1
+ATOM   3846 O   O    . HOH  B ?  1262 .    11.9128    -5.5292     6.4171  0.0  0.0  ?  ?  ?  ?  ?  .   1262  HOH B    O     1
+ATOM   3847 H   H1   . HOH  B ?  1262 .    12.0204    -4.9067     5.6980  0.0  0.0  ?  ?  ?  ?  ?  .   1262  HOH B   H1     1
+ATOM   3848 H   H2   . HOH  B ?  1262 .    12.4735    -5.1894     7.1146  0.0  0.0  ?  ?  ?  ?  ?  .   1262  HOH B   H2     1
+ATOM   3849 O   O    . HOH  B ?  1263 .    13.8202    14.5758    33.0353  0.0  0.0  ?  ?  ?  ?  ?  .   1263  HOH B    O     1
+ATOM   3850 H   H1   . HOH  B ?  1263 .    12.8666    14.6510    33.0000  0.0  0.0  ?  ?  ?  ?  ?  .   1263  HOH B   H1     1
+ATOM   3851 H   H2   . HOH  B ?  1263 .    13.9802    13.8087    33.5850  0.0  0.0  ?  ?  ?  ?  ?  .   1263  HOH B   H2     1
+ATOM   3852 O   O    . HOH  B ?  1264 .    12.6661     7.3492    37.5531  0.0  0.0  ?  ?  ?  ?  ?  .   1264  HOH B    O     1
+ATOM   3853 H   H1   . HOH  B ?  1264 .    12.6564     8.1733    37.0663  0.0  0.0  ?  ?  ?  ?  ?  .   1264  HOH B   H1     1
+ATOM   3854 H   H2   . HOH  B ?  1264 .    13.5608     7.0233    37.4554  0.0  0.0  ?  ?  ?  ?  ?  .   1264  HOH B   H2     1
+ATOM   3855 O   O    . HOH  B ?  1265 .    12.5704     1.3502    39.6392  0.0  0.0  ?  ?  ?  ?  ?  .   1265  HOH B    O     1
+ATOM   3856 H   H1   . HOH  B ?  1265 .    11.9311     1.3755    40.3512  0.0  0.0  ?  ?  ?  ?  ?  .   1265  HOH B   H1     1
+ATOM   3857 H   H2   . HOH  B ?  1265 .    12.3999     2.1460    39.1353  0.0  0.0  ?  ?  ?  ?  ?  .   1265  HOH B   H2     1
+ATOM   3858 O   O    . HOH  B ?  1266 .    11.0688    17.2706    38.1054  0.0  0.0  ?  ?  ?  ?  ?  .   1266  HOH B    O     1
+ATOM   3859 H   H1   . HOH  B ?  1266 .    11.3874    18.0405    37.6343  0.0  0.0  ?  ?  ?  ?  ?  .   1266  HOH B   H1     1
+ATOM   3860 H   H2   . HOH  B ?  1266 .    10.9763    16.5978    37.4308  0.0  0.0  ?  ?  ?  ?  ?  .   1266  HOH B   H2     1
+ATOM   3861 O   O    . HOH  B ?  1267 .     9.8543    10.1545    40.9278  0.0  0.0  ?  ?  ?  ?  ?  .   1267  HOH B    O     1
+ATOM   3862 H   H1   . HOH  B ?  1267 .     9.5309     9.3600    40.5030  0.0  0.0  ?  ?  ?  ?  ?  .   1267  HOH B   H1     1
+ATOM   3863 H   H2   . HOH  B ?  1267 .     9.1448    10.4194    41.5133  0.0  0.0  ?  ?  ?  ?  ?  .   1267  HOH B   H2     1
+ATOM   3864 O   O    . HOH  B ?  1268 .    14.3423     4.3035    40.0691  0.0  0.0  ?  ?  ?  ?  ?  .   1268  HOH B    O     1
+ATOM   3865 H   H1   . HOH  B ?  1268 .    14.6919     5.1474    40.3551  0.0  0.0  ?  ?  ?  ?  ?  .   1268  HOH B   H1     1
+ATOM   3866 H   H2   . HOH  B ?  1268 .    14.2101     3.8115    40.8795  0.0  0.0  ?  ?  ?  ?  ?  .   1268  HOH B   H2     1
+ATOM   3867 O   O    . HOH  B ?  1269 .    11.1376     6.2983    39.5475  0.0  0.0  ?  ?  ?  ?  ?  .   1269  HOH B    O     1
+ATOM   3868 H   H1   . HOH  B ?  1269 .    11.5930     6.4317    40.3788  0.0  0.0  ?  ?  ?  ?  ?  .   1269  HOH B   H1     1
+ATOM   3869 H   H2   . HOH  B ?  1269 .    11.6929     6.7292    38.8978  0.0  0.0  ?  ?  ?  ?  ?  .   1269  HOH B   H2     1
+ATOM   3870 O   O    . HOH  B ?  1270 .    12.1011     3.8431    38.5290  0.0  0.0  ?  ?  ?  ?  ?  .   1270  HOH B    O     1
+ATOM   3871 H   H1   . HOH  B ?  1270 .    11.5137     4.5379    38.8264  0.0  0.0  ?  ?  ?  ?  ?  .   1270  HOH B   H1     1
+ATOM   3872 H   H2   . HOH  B ?  1270 .    12.9469     4.0596    38.9216  0.0  0.0  ?  ?  ?  ?  ?  .   1270  HOH B   H2     1
+ATOM   3873 O   O    . HOH  B ?  1271 .    14.4122   -11.8855    42.2751  0.0  0.0  ?  ?  ?  ?  ?  .   1271  HOH B    O     1
+ATOM   3874 H   H1   . HOH  B ?  1271 .    15.1750   -11.3943    41.9701  0.0  0.0  ?  ?  ?  ?  ?  .   1271  HOH B   H1     1
+ATOM   3875 H   H2   . HOH  B ?  1271 .    13.7133   -11.2338    42.3299  0.0  0.0  ?  ?  ?  ?  ?  .   1271  HOH B   H2     1
+ATOM   3876 O   O    . HOH  B ?  1272 .    10.8431    15.3711    36.0804  0.0  0.0  ?  ?  ?  ?  ?  .   1272  HOH B    O     1
+ATOM   3877 H   H1   . HOH  B ?  1272 .    11.2962    16.0354    35.5611  0.0  0.0  ?  ?  ?  ?  ?  .   1272  HOH B   H1     1
+ATOM   3878 H   H2   . HOH  B ?  1272 .    11.1965    14.5388    35.7664  0.0  0.0  ?  ?  ?  ?  ?  .   1272  HOH B   H2     1
+ATOM   3879 O   O    . HOH  B ?  1273 .    12.3990    -3.6420    39.1341  0.0  0.0  ?  ?  ?  ?  ?  .   1273  HOH B    O     1
+ATOM   3880 H   H1   . HOH  B ?  1273 .    13.2349    -3.9143    38.7557  0.0  0.0  ?  ?  ?  ?  ?  .   1273  HOH B   H1     1
+ATOM   3881 H   H2   . HOH  B ?  1273 .    12.6380    -3.0207    39.8219  0.0  0.0  ?  ?  ?  ?  ?  .   1273  HOH B   H2     1
+ATOM   3882 O   O    . HOH  B ?  1274 .    10.7110    12.4016    39.6434  0.0  0.0  ?  ?  ?  ?  ?  .   1274  HOH B    O     1
+ATOM   3883 H   H1   . HOH  B ?  1274 .    11.6649    12.3306    39.6075  0.0  0.0  ?  ?  ?  ?  ?  .   1274  HOH B   H1     1
+ATOM   3884 H   H2   . HOH  B ?  1274 .    10.4303    11.6229    40.1241  0.0  0.0  ?  ?  ?  ?  ?  .   1274  HOH B   H2     1
+ATOM   3885 O   O    . HOH  B ?  1275 .     9.9589    -7.6626    38.7983  0.0  0.0  ?  ?  ?  ?  ?  .   1275  HOH B    O     1
+ATOM   3886 H   H1   . HOH  B ?  1275 .    10.0400    -6.7257    38.6197  0.0  0.0  ?  ?  ?  ?  ?  .   1275  HOH B   H1     1
+ATOM   3887 H   H2   . HOH  B ?  1275 .     9.0373    -7.8599    38.6312  0.0  0.0  ?  ?  ?  ?  ?  .   1275  HOH B   H2     1
+ATOM   3888 O   O    . HOH  B ?  1276 .    13.8994    -0.7506    38.0554  0.0  0.0  ?  ?  ?  ?  ?  .   1276  HOH B    O     1
+ATOM   3889 H   H1   . HOH  B ?  1276 .    13.2011    -0.1522    38.3208  0.0  0.0  ?  ?  ?  ?  ?  .   1276  HOH B   H1     1
+ATOM   3890 H   H2   . HOH  B ?  1276 .    14.6192    -0.5615    38.6574  0.0  0.0  ?  ?  ?  ?  ?  .   1276  HOH B   H2     1
+ATOM   3891 O   O    . HOH  B ?  1277 .    10.5857     1.5578    41.5496  0.0  0.0  ?  ?  ?  ?  ?  .   1277  HOH B    O     1
+ATOM   3892 H   H1   . HOH  B ?  1277 .     9.7166     1.7276    41.1862  0.0  0.0  ?  ?  ?  ?  ?  .   1277  HOH B   H1     1
+ATOM   3893 H   H2   . HOH  B ?  1277 .    10.5504     0.6464    41.8401  0.0  0.0  ?  ?  ?  ?  ?  .   1277  HOH B   H2     1
+ATOM   3894 O   O    . HOH  B ?  1278 .    10.9563    -8.0030    41.3269  0.0  0.0  ?  ?  ?  ?  ?  .   1278  HOH B    O     1
+ATOM   3895 H   H1   . HOH  B ?  1278 .    10.5872    -8.1172    40.4512  0.0  0.0  ?  ?  ?  ?  ?  .   1278  HOH B   H1     1
+ATOM   3896 H   H2   . HOH  B ?  1278 .    11.3905    -7.1505    41.2951  0.0  0.0  ?  ?  ?  ?  ?  .   1278  HOH B   H2     1
+ATOM   3897 O   O    . HOH  B ?  1279 .    14.4125    -2.1401    35.7472  0.0  0.0  ?  ?  ?  ?  ?  .   1279  HOH B    O     1
+ATOM   3898 H   H1   . HOH  B ?  1279 .    14.1811    -1.6114    36.5109  0.0  0.0  ?  ?  ?  ?  ?  .   1279  HOH B   H1     1
+ATOM   3899 H   H2   . HOH  B ?  1279 .    15.2234    -2.5824    35.9982  0.0  0.0  ?  ?  ?  ?  ?  .   1279  HOH B   H2     1
+ATOM   3900 O   O    . HOH  B ?  1280 .    12.4284    16.1638    40.2066  0.0  0.0  ?  ?  ?  ?  ?  .   1280  HOH B    O     1
+ATOM   3901 H   H1   . HOH  B ?  1280 .    12.0208    16.5982    39.4573  0.0  0.0  ?  ?  ?  ?  ?  .   1280  HOH B   H1     1
+ATOM   3902 H   H2   . HOH  B ?  1280 .    12.7593    16.8801    40.7485  0.0  0.0  ?  ?  ?  ?  ?  .   1280  HOH B   H2     1
+ATOM   3903 O   O    . HOH  B ?  1281 .     9.9403    14.9117    40.5118  0.0  0.0  ?  ?  ?  ?  ?  .   1281  HOH B    O     1
+ATOM   3904 H   H1   . HOH  B ?  1281 .    10.1139    14.0351    40.1689  0.0  0.0  ?  ?  ?  ?  ?  .   1281  HOH B   H1     1
+ATOM   3905 H   H2   . HOH  B ?  1281 .    10.8010    15.3287    40.5517  0.0  0.0  ?  ?  ?  ?  ?  .   1281  HOH B   H2     1
+ATOM   3906 O   O    . HOH  B ?  1282 .    12.1471    -7.9706    37.1505  0.0  0.0  ?  ?  ?  ?  ?  .   1282  HOH B    O     1
+ATOM   3907 H   H1   . HOH  B ?  1282 .    11.8919    -7.2980    36.5192  0.0  0.0  ?  ?  ?  ?  ?  .   1282  HOH B   H1     1
+ATOM   3908 H   H2   . HOH  B ?  1282 .    11.4341    -7.9833    37.7891  0.0  0.0  ?  ?  ?  ?  ?  .   1282  HOH B   H2     1
+ATOM   3909 O   O    . HOH  B ?  1283 .    12.6638     9.4896    35.8825  0.0  0.0  ?  ?  ?  ?  ?  .   1283  HOH B    O     1
+ATOM   3910 H   H1   . HOH  B ?  1283 .    11.8483     9.9310    35.6451  0.0  0.0  ?  ?  ?  ?  ?  .   1283  HOH B   H1     1
+ATOM   3911 H   H2   . HOH  B ?  1283 .    13.2168     9.5729    35.1056  0.0  0.0  ?  ?  ?  ?  ?  .   1283  HOH B   H2     1
+ATOM   3912 O   O    . HOH  B ?  1284 .    10.2978    -5.0845    37.9290  0.0  0.0  ?  ?  ?  ?  ?  .   1284  HOH B    O     1
+ATOM   3913 H   H1   . HOH  B ?  1284 .    10.5189    -5.3107    37.0256  0.0  0.0  ?  ?  ?  ?  ?  .   1284  HOH B   H1     1
+ATOM   3914 H   H2   . HOH  B ?  1284 .    11.0648    -4.6120    38.2527  0.0  0.0  ?  ?  ?  ?  ?  .   1284  HOH B   H2     1
+ATOM   3915 O   O    . HOH  B ?  1285 .    12.1201    21.4637    24.1815  0.0  0.0  ?  ?  ?  ?  ?  .   1285  HOH B    O     1
+ATOM   3916 H   H1   . HOH  B ?  1285 .    11.9407    21.2377    23.2688  0.0  0.0  ?  ?  ?  ?  ?  .   1285  HOH B   H1     1
+ATOM   3917 H   H2   . HOH  B ?  1285 .    12.0081    20.6416    24.6588  0.0  0.0  ?  ?  ?  ?  ?  .   1285  HOH B   H2     1
+ATOM   3918 O   O    . HOH  B ?  1286 .    13.7528    21.4199    20.1925  0.0  0.0  ?  ?  ?  ?  ?  .   1286  HOH B    O     1
+ATOM   3919 H   H1   . HOH  B ?  1286 .    13.7503    22.1684    19.5958  0.0  0.0  ?  ?  ?  ?  ?  .   1286  HOH B   H1     1
+ATOM   3920 H   H2   . HOH  B ?  1286 .    14.6740    21.1678    20.2572  0.0  0.0  ?  ?  ?  ?  ?  .   1286  HOH B   H2     1
+ATOM   3921 O   O    . HOH  B ?  1287 .    10.1827    21.0018    19.3944  0.0  0.0  ?  ?  ?  ?  ?  .   1287  HOH B    O     1
+ATOM   3922 H   H1   . HOH  B ?  1287 .    10.4971    20.5133    18.6336  0.0  0.0  ?  ?  ?  ?  ?  .   1287  HOH B   H1     1
+ATOM   3923 H   H2   . HOH  B ?  1287 .    10.4551    21.9044    19.2293  0.0  0.0  ?  ?  ?  ?  ?  .   1287  HOH B   H2     1
+ATOM   3924 O   O    . HOH  B ?  1288 .    12.2415    21.9564    16.2715  0.0  0.0  ?  ?  ?  ?  ?  .   1288  HOH B    O     1
+ATOM   3925 H   H1   . HOH  B ?  1288 .    11.5770    22.5914    16.0041  0.0  0.0  ?  ?  ?  ?  ?  .   1288  HOH B   H1     1
+ATOM   3926 H   H2   . HOH  B ?  1288 .    11.7423    21.1839    16.5366  0.0  0.0  ?  ?  ?  ?  ?  .   1288  HOH B   H2     1
+ATOM   3927 O   O    . HOH  B ?  1289 .    11.6529    20.6366    21.6490  0.0  0.0  ?  ?  ?  ?  ?  .   1289  HOH B    O     1
+ATOM   3928 H   H1   . HOH  B ?  1289 .    11.0026    20.7285    20.9526  0.0  0.0  ?  ?  ?  ?  ?  .   1289  HOH B   H1     1
+ATOM   3929 H   H2   . HOH  B ?  1289 .    12.4817    20.8808    21.2372  0.0  0.0  ?  ?  ?  ?  ?  .   1289  HOH B   H2     1
+ATOM   3930 O   O    . HOH  B ?  1290 .    13.4158    20.9528    31.4755  0.0  0.0  ?  ?  ?  ?  ?  .   1290  HOH B    O     1
+ATOM   3931 H   H1   . HOH  B ?  1290 .    14.1291    21.4074    31.9237  0.0  0.0  ?  ?  ?  ?  ?  .   1290  HOH B   H1     1
+ATOM   3932 H   H2   . HOH  B ?  1290 .    13.0422    21.6112    30.8898  0.0  0.0  ?  ?  ?  ?  ?  .   1290  HOH B   H2     1
+ATOM   3933 O   O    . HOH  B ?  1291 .    11.8787    19.4864    36.6966  0.0  0.0  ?  ?  ?  ?  ?  .   1291  HOH B    O     1
+ATOM   3934 H   H1   . HOH  B ?  1291 .    12.3888    20.1448    37.1684  0.0  0.0  ?  ?  ?  ?  ?  .   1291  HOH B   H1     1
+ATOM   3935 H   H2   . HOH  B ?  1291 .    11.0968    19.9539    36.4026  0.0  0.0  ?  ?  ?  ?  ?  .   1291  HOH B   H2     1
+ATOM   3936 O   O    . HOH  B ?  1292 .     9.9987    22.3542    31.1471  0.0  0.0  ?  ?  ?  ?  ?  .   1292  HOH B    O     1
+ATOM   3937 H   H1   . HOH  B ?  1292 .     9.6308    21.6094    30.6716  0.0  0.0  ?  ?  ?  ?  ?  .   1292  HOH B   H1     1
+ATOM   3938 H   H2   . HOH  B ?  1292 .    10.8579    22.4927    30.7485  0.0  0.0  ?  ?  ?  ?  ?  .   1292  HOH B   H2     1
+ATOM   3939 O   O    . HOH  B ?  1293 .    10.6702    23.6009    18.7916  0.0  0.0  ?  ?  ?  ?  ?  .   1293  HOH B    O     1
+ATOM   3940 H   H1   . HOH  B ?  1293 .    10.3186    23.7382    17.9120  0.0  0.0  ?  ?  ?  ?  ?  .   1293  HOH B   H1     1
+ATOM   3941 H   H2   . HOH  B ?  1293 .    10.1320    24.1572    19.3547  0.0  0.0  ?  ?  ?  ?  ?  .   1293  HOH B   H2     1
+ATOM   3942 O   O    . HOH  B ?  1294 .    10.3073    18.1322    32.9610  0.0  0.0  ?  ?  ?  ?  ?  .   1294  HOH B    O     1
+ATOM   3943 H   H1   . HOH  B ?  1294 .    10.9421    18.3955    32.2947  0.0  0.0  ?  ?  ?  ?  ?  .   1294  HOH B   H1     1
+ATOM   3944 H   H2   . HOH  B ?  1294 .    10.8418    17.8387    33.6989  0.0  0.0  ?  ?  ?  ?  ?  .   1294  HOH B   H2     1
+ATOM   3945 O   O    . HOH  B ?  1295 .    11.6510    19.5203    12.0421  0.0  0.0  ?  ?  ?  ?  ?  .   1295  HOH B    O     1
+ATOM   3946 H   H1   . HOH  B ?  1295 .    11.9321    20.0095    11.2689  0.0  0.0  ?  ?  ?  ?  ?  .   1295  HOH B   H1     1
+ATOM   3947 H   H2   . HOH  B ?  1295 .    12.4372    19.4558    12.5842  0.0  0.0  ?  ?  ?  ?  ?  .   1295  HOH B   H2     1
+ATOM   3948 O   O    . HOH  B ?  1296 .     8.8553    22.9741     7.6468  0.0  0.0  ?  ?  ?  ?  ?  .   1296  HOH B    O     1
+ATOM   3949 H   H1   . HOH  B ?  1296 .     9.6569    22.8111     7.1497  0.0  0.0  ?  ?  ?  ?  ?  .   1296  HOH B   H1     1
+ATOM   3950 H   H2   . HOH  B ?  1296 .     8.2075    22.3874     7.2566  0.0  0.0  ?  ?  ?  ?  ?  .   1296  HOH B   H2     1
+ATOM   3951 O   O    . HOH  B ?  1297 .    12.3336    22.7715    29.8022  0.0  0.0  ?  ?  ?  ?  ?  .   1297  HOH B    O     1
+ATOM   3952 H   H1   . HOH  B ?  1297 .    12.3097    22.4510    28.9005  0.0  0.0  ?  ?  ?  ?  ?  .   1297  HOH B   H1     1
+ATOM   3953 H   H2   . HOH  B ?  1297 .    12.7733    23.6197    29.7439  0.0  0.0  ?  ?  ?  ?  ?  .   1297  HOH B   H2     1
+ATOM   3954 O   O    . HOH  B ?  1298 .    10.8290    23.5104    25.5429  0.0  0.0  ?  ?  ?  ?  ?  .   1298  HOH B    O     1
+ATOM   3955 H   H1   . HOH  B ?  1298 .    11.2425    22.9475    24.8884  0.0  0.0  ?  ?  ?  ?  ?  .   1298  HOH B   H1     1
+ATOM   3956 H   H2   . HOH  B ?  1298 .     9.9284    23.6143    25.2356  0.0  0.0  ?  ?  ?  ?  ?  .   1298  HOH B   H2     1
+ATOM   3957 O   O    . HOH  B ?  1299 .     9.2382    19.1208    13.2835  0.0  0.0  ?  ?  ?  ?  ?  .   1299  HOH B    O     1
+ATOM   3958 H   H1   . HOH  B ?  1299 .    10.0042    19.4440    12.8091  0.0  0.0  ?  ?  ?  ?  ?  .   1299  HOH B   H1     1
+ATOM   3959 H   H2   . HOH  B ?  1299 .     9.6006    18.6739    14.0484  0.0  0.0  ?  ?  ?  ?  ?  .   1299  HOH B   H2     1
+ATOM   3960 O   O    . HOH  B ?  1300 .    13.0582    20.7837     6.2946  0.0  0.0  ?  ?  ?  ?  ?  .   1300  HOH B    O     1
+ATOM   3961 H   H1   . HOH  B ?  1300 .    13.6779    21.3934     6.6951  0.0  0.0  ?  ?  ?  ?  ?  .   1300  HOH B   H1     1
+ATOM   3962 H   H2   . HOH  B ?  1300 .    12.2168    21.2387     6.3303  0.0  0.0  ?  ?  ?  ?  ?  .   1300  HOH B   H2     1
+ATOM   3963 O   O    . HOH  B ?  1301 .    12.1926    21.7476    27.2601  0.0  0.0  ?  ?  ?  ?  ?  .   1301  HOH B    O     1
+ATOM   3964 H   H1   . HOH  B ?  1301 .    11.7448    22.4188    26.7451  0.0  0.0  ?  ?  ?  ?  ?  .   1301  HOH B   H1     1
+ATOM   3965 H   H2   . HOH  B ?  1301 .    11.9430    20.9213    26.8465  0.0  0.0  ?  ?  ?  ?  ?  .   1301  HOH B   H2     1
+ATOM   3966 O   O    . HOH  B ?  1302 .    13.3917    18.1463    41.8446  0.0  0.0  ?  ?  ?  ?  ?  .   1302  HOH B    O     1
+ATOM   3967 H   H1   . HOH  B ?  1302 .    14.2897    18.1905    42.1733  0.0  0.0  ?  ?  ?  ?  ?  .   1302  HOH B   H1     1
+ATOM   3968 H   H2   . HOH  B ?  1302 .    13.2169    19.0240    41.5052  0.0  0.0  ?  ?  ?  ?  ?  .   1302  HOH B   H2     1
+ATOM   3969 O   O    . HOH  B ?  1303 .    10.6668    23.0564    38.1748  0.0  0.0  ?  ?  ?  ?  ?  .   1303  HOH B    O     1
+ATOM   3970 H   H1   . HOH  B ?  1303 .    10.8078    23.5864    37.3903  0.0  0.0  ?  ?  ?  ?  ?  .   1303  HOH B   H1     1
+ATOM   3971 H   H2   . HOH  B ?  1303 .     9.7555    22.7705    38.1107  0.0  0.0  ?  ?  ?  ?  ?  .   1303  HOH B   H2     1
+ATOM   3972 O   O    . HOH  B ?  1304 .    13.0052    21.5039    38.2464  0.0  0.0  ?  ?  ?  ?  ?  .   1304  HOH B    O     1
+ATOM   3973 H   H1   . HOH  B ?  1304 .    12.2371    22.0740    38.2817  0.0  0.0  ?  ?  ?  ?  ?  .   1304  HOH B   H1     1
+ATOM   3974 H   H2   . HOH  B ?  1304 .    13.1040    21.1786    39.1412  0.0  0.0  ?  ?  ?  ?  ?  .   1304  HOH B   H2     1
+</TopologyFile><Saltswap salt_concentration_molar="0.15"><StateVector>0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0</StateVector></Saltswap></Checkpoint>
\ No newline at end of file
diff --git a/protons/tests/cli-tests/run-cli/run_ais.json b/protons/tests/cli-tests/run-cli/run_ais.json
new file mode 100644
index 0000000..c54edf7
--- /dev/null
+++ b/protons/tests/cli-tests/run-cli/run_ais.json
@@ -0,0 +1,37 @@
+{
+  "input": {
+    "_comment": "Simulation requires a checkpoint xml file. Please specify the input directory under dir.",
+    "dir": "./",
+    "checkpoint": "{name}-ais-state-{state}-checkpoint-{previous_run_idx}.xml"
+  },
+  "output": {
+    "dir": "output",
+    "basename": "{name}-ais-state-{state}"
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D",
+    "previous_run_idx": 0,
+    "run_idx": 1,
+    "state": 3
+  },
+  "run": {
+    "md_steps_between_updates": 10,
+    "total_update_attempts": 100,
+    "perturbations_per_ncmc_trial": 3,
+    "propagations_per_ncmc_step": 1,
+    "timeout_sec": 21599
+  },
+  "reporters": {
+    "metadata": true,
+    "titration": {
+      "frequency": 1
+    },
+    "coordinates": {
+      "frequency": 1
+    },
+    "ncmc": {
+      "frequency": 1
+    }
+  }
+}
diff --git a/protons/tests/cli-tests/run-cli/run_calibration-v1.json b/protons/tests/cli-tests/run-cli/run_calibration.json
similarity index 80%
rename from protons/tests/cli-tests/run-cli/run_calibration-v1.json
rename to protons/tests/cli-tests/run-cli/run_calibration.json
index 7571fa8..5ad22f2 100644
--- a/protons/tests/cli-tests/run-cli/run_calibration-v1.json
+++ b/protons/tests/cli-tests/run-cli/run_calibration.json
@@ -2,12 +2,12 @@
   "_comment": "This script runs a calibration starting from a checkpoint.",
   "input": {
     "_comment": "Simulation requires a checkpoint xml file. Please specify the input directory under dir.",
-    "dir": "{name}-calibration",
-    "checkpoint": "{name}-checkpoint-{previous_run_idx}.xml"
+    "dir": "./",
+    "checkpoint": "{name}-calibration-checkpoint-{previous_run_idx}.xml"
   },
   "output": {
-    "dir": "{name}-calibration",
-    "basename": "{name}"
+    "dir": "output",
+    "basename": "{name}-calibration"
   },
   "format_vars": {
     "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
@@ -20,7 +20,6 @@
     "total_update_attempts": 3,
     "perturbations_per_ncmc_trial": 3,
     "propagations_per_ncmc_step": 1,
-    "counter-ion": false,
     "timeout_sec": 21599
   },
   "reporters": {
@@ -29,7 +28,7 @@
       "frequency": 1
     },
     "coordinates": {
-      "frequency": 100
+      "frequency": 1
     },
     "sams": {
       "frequency": 1
diff --git a/protons/tests/cli-tests/run-cli/run_equilibrium-v1.json b/protons/tests/cli-tests/run-cli/run_calibration_implicit.json
similarity index 68%
rename from protons/tests/cli-tests/run-cli/run_equilibrium-v1.json
rename to protons/tests/cli-tests/run-cli/run_calibration_implicit.json
index eb2d0f4..8dd5c54 100644
--- a/protons/tests/cli-tests/run-cli/run_equilibrium-v1.json
+++ b/protons/tests/cli-tests/run-cli/run_calibration_implicit.json
@@ -1,13 +1,13 @@
 {
-  "_comment": "This script runs an equilibrium constant-pH simulation starting from a checkpoint.",
+  "_comment": "This script runs a calibration starting from a checkpoint.",
   "input": {
     "_comment": "Simulation requires a checkpoint xml file. Please specify the input directory under dir.",
-    "dir": "{name}-simulation",
-    "checkpoint": "{name}-checkpoint-{previous_run_idx}.xml"
+    "dir": "./",
+    "checkpoint": "{name}-calibration-implicit-checkpoint-{previous_run_idx}.xml"
   },
   "output": {
-    "dir": "{name}-simulation",
-    "basename": "{name}"
+    "dir": "output",
+    "basename": "{name}-calibration"
   },
   "format_vars": {
     "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
@@ -20,7 +20,6 @@
     "total_update_attempts": 3,
     "perturbations_per_ncmc_trial": 3,
     "propagations_per_ncmc_step": 1,
-    "counter-ion": false,
     "timeout_sec": 21599
   },
   "reporters": {
@@ -29,8 +28,11 @@
       "frequency": 1
     },
     "coordinates": {
-      "frequency": 100
-    },    
+      "frequency": 1
+    },
+    "sams": {
+      "frequency": 1
+    },
     "ncmc": {
       "frequency" : 1
     }
diff --git a/protons/tests/cli-tests/run-cli/run_equilibrium.json b/protons/tests/cli-tests/run-cli/run_equilibrium.json
new file mode 100644
index 0000000..41bffe4
--- /dev/null
+++ b/protons/tests/cli-tests/run-cli/run_equilibrium.json
@@ -0,0 +1,36 @@
+{
+  "input": {
+    "_comment": "Simulation requires a checkpoint xml file. Please specify the input directory under dir.",
+    "dir": "./",
+    "checkpoint": "{name}-ais-checkpoint-{previous_run_idx}.xml"
+  },
+  "output": {
+    "dir": "output",
+    "basename": "{name}-ais"
+  },
+  "format_vars": {
+    "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
+    "name": "1D",
+    "previous_run_idx": 0,
+    "run_idx": 1
+  },
+  "run": {
+    "md_steps_between_updates": 10,
+    "total_update_attempts": 3,
+    "perturbations_per_ncmc_trial": 3,
+    "propagations_per_ncmc_step": 1,
+    "timeout_sec": 21599
+  },
+  "reporters": {
+    "metadata": true,
+    "titration": {
+      "frequency": 1
+    },
+    "coordinates": {
+      "frequency": 1
+    },
+    "ncmc": {
+      "frequency": 1
+    }
+  }
+}
diff --git a/protons/tests/test_explicit.py b/protons/tests/test_explicit.py
index 9dde210..2775523 100644
--- a/protons/tests/test_explicit.py
+++ b/protons/tests/test_explicit.py
@@ -586,6 +586,52 @@ def test_peptide_instantaneous_importance_sampling_states(self):
             np.asarray(old_state) == np.asarray(new_state)
         ), "States have changed."
 
+    def test_peptide_systematic_importance_sampling(self):
+        """
+        Run peptide in explicit solvent with systematic state switches
+        """
+        testsystem = self.setup_edchky_explicit()
+        compound_integrator = create_compound_gbaoab_integrator(testsystem)
+
+        driver = AmberProtonDrive(
+            testsystem.temperature,
+            testsystem.topology,
+            testsystem.system,
+            testsystem.cpin_filename,
+            pressure=testsystem.pressure,
+            perturbations_per_trial=0,
+            sampling_method=SamplingMethod.IMPORTANCE,
+        )
+        platform = openmm.Platform.getPlatformByName(self.default_platform)
+        context = openmm.Context(testsystem.system, compound_integrator, platform)
+        context.setPositions(testsystem.positions)  # set to minimized positions
+        context.setVelocitiesToTemperature(testsystem.temperature)
+
+        driver.attach_context(context)
+        driver.define_pools(
+            {
+                "group1": [0, 2, 4],
+                "group2": [1, 3, 5],
+                "GLU": [0],
+                "ASP": [1],
+                "CYS": [2],
+                "HIS": [3],
+                "LYS": [4],
+                "TYR": [5],
+            }
+        )
+
+        compound_integrator.step(10)  # MD
+        driver.scan_all_states()
+        assert (
+            driver.nattempted == 599
+        ), "The number of attempts should be equal to one minus the number of possible state combinations (600)."
+        assert (
+            driver.nattempted == driver.nrejected
+        ), "There were moves that didn't get rejected."
+
+        return
+
     def test_peptide_import_gk(self):
         """
         Import calibrated values for tyrosine
diff --git a/protons/tests/test_scripts.py b/protons/tests/test_scripts.py
index 8bb8a46..dd8665f 100644
--- a/protons/tests/test_scripts.py
+++ b/protons/tests/test_scripts.py
@@ -153,6 +153,7 @@ def test_dense_omega(self):
 class TestPreparationScript:
     top_input_dir = get_test_data("prep-cli", "cli-tests")
 
+    remove_tempfiles = False
     # Example template for ligand file names to copy over
     trypsin_example = {
         "water": "1D-water.cif",
@@ -181,7 +182,8 @@ def test_prepare_sams(self):
             "output/1D-checkpoint-0.xml"
         ), f"No checkpoint file was produced in {tmpdir}"
         os.chdir(olddir)
-        rmtree(tmpdir)
+        if TestPreparationScript.remove_tempfiles:
+            rmtree(tmpdir)
 
     def test_prepare_implicit_solvent(self):
         """Prepare a SAMS/calibration run in implicit solvent."""
@@ -206,7 +208,8 @@ def test_prepare_implicit_solvent(self):
             "output/1D-checkpoint-0.xml"
         ), f"No checkpoint file was produced in {tmpdir}"
         os.chdir(olddir)
-        rmtree(tmpdir)
+        if TestPreparationScript.remove_tempfiles:
+            rmtree(tmpdir)
 
     def test_prepare_equil(self):
         tmpdir = files_to_tempdir(
@@ -228,7 +231,8 @@ def test_prepare_equil(self):
             "output/1D-checkpoint-0.xml"
         ), f"No checkpoint file was produced in {tmpdir}"
         os.chdir(olddir)
-        rmtree(tmpdir)
+        if TestPreparationScript.remove_tempfiles:
+            rmtree(tmpdir)
 
     def test_prepare_ais(self):
         json_input = "prepare_importance_sampling.json"
@@ -252,7 +256,8 @@ def test_prepare_ais(self):
             "output/1D-checkpoint-0.xml"
         ), f"No checkpoint file was produced in {tmpdir}"
         os.chdir(olddir)
-        rmtree(tmpdir)
+        if TestPreparationScript.remove_tempfiles:
+            rmtree(tmpdir)
 
     @pytest.mark.slowtest
     def test_prepare_ais_systematic(self):
@@ -278,23 +283,111 @@ def test_prepare_ais_systematic(self):
                 f"output/1D-importance-state-{index}-checkpoint-0.xml"
             ), f"No checkpoint file was produced in {tmpdir}"
         os.chdir(olddir)
-        rmtree(tmpdir)
+        if TestPreparationScript.remove_tempfiles:
+            rmtree(tmpdir)
 
 
 class TestRunScript:
-    input_dir = get_test_data("run-cli", "testsystems/cli-tests")
+    input_dir = get_test_data("run-cli", "cli-tests")
+    remove_tempfiles = True
+
+    def test_run_calibration(self):
+        """Running an explicit solvent calibration"""
+        json_input = os.path.join(TestRunScript.input_dir, "run_calibration.json")
+        checkpoint_file = os.path.join(
+            TestRunScript.input_dir, "1D-calibration-checkpoint-0.xml"
+        )
+        tmpdir = files_to_tempdir([checkpoint_file, json_input])
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
 
-    def test_prepare_sams(self):
-        assert False
+        # Perform preparation in temp dir
+        run_simulation.run_main(json_input)
 
-    def test_prepare_implicit_solvent(self):
-        assert False
+        # check if output files were produced
+        assert os.path.isfile(
+            f"output/1D-calibration-checkpoint-1.xml"
+        ), f"No checkpoint file was produced in {tmpdir}"
+        assert os.path.isfile(f"output/1D-calibration-1.nc")
+        assert os.path.isfile(f"output/1D-calibration-1.dcd")
 
-    def test_prepare_equil(self):
-        assert False
+        os.chdir(olddir)
+        if TestRunScript.remove_tempfiles:
+            rmtree(tmpdir)
 
-    def test_prepare_ais(self):
-        assert False
+    def test_run_implicit_solvent(self):
+        """Running an implicit solvent calibration"""
+        json_input = os.path.join(
+            TestRunScript.input_dir, "run_calibration_implicit.json"
+        )
+        checkpoint_file = os.path.join(
+            TestRunScript.input_dir, "1D-calibration-implicit-checkpoint-0.xml"
+        )
+        tmpdir = files_to_tempdir([checkpoint_file, json_input])
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform preparation in temp dir
+        run_simulation.run_main(json_input)
+        # check if output files were produced
+        assert os.path.isfile(
+            f"output/1D-calibration-checkpoint-1.xml"
+        ), f"No checkpoint file was produced in {tmpdir}"
+        assert os.path.isfile(f"output/1D-calibration-1.nc")
+        assert os.path.isfile(f"output/1D-calibration-1.dcd")
+
+        os.chdir(olddir)
+        if TestRunScript.remove_tempfiles:
+            rmtree(tmpdir)
+
+    def test_run_equilibrium(self):
+        """Test running an equilibrium simulation"""
+        """Running an explicit solvent calibration"""
+        json_input = os.path.join(TestRunScript.input_dir, "run_equilibrium.json")
+        checkpoint_file = os.path.join(
+            TestRunScript.input_dir, "1D-equilibrium-checkpoint-0.xml"
+        )
+        tmpdir = files_to_tempdir([checkpoint_file, json_input])
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform preparation in temp dir
+        run_simulation.run_main(json_input)
+
+        # check if output files were produced
+        assert os.path.isfile(
+            f"output/1D-equilibrium-checkpoint-1.xml"
+        ), f"No checkpoint file was produced in {tmpdir}"
+        assert os.path.isfile(f"output/1D-equilibrium-1.nc")
+        assert os.path.isfile(f"output/1D-equilibrium-1.dcd")
+
+        os.chdir(olddir)
+        if TestRunScript.remove_tempfiles:
+            rmtree(tmpdir)
+
+    def test_run_ais(self):
+        """Running an importance sampling simulation"""
+        json_input = os.path.join(TestRunScript.input_dir, "run_ais.json")
+        checkpoint_file = os.path.join(
+            TestRunScript.input_dir, "1D-ais-state-3-checkpoint-0.xml"
+        )
+        tmpdir = files_to_tempdir([checkpoint_file, json_input])
+        olddir = os.getcwd()
+        os.chdir(tmpdir)
+
+        # Perform preparation in temp dir
+        run_simulation.run_main(json_input)
+
+        # check if output files were produced
+        assert os.path.isfile(
+            f"output/1D-ais-state-3-checkpoint-1.xml"
+        ), f"No checkpoint file was produced in {tmpdir}"
+        assert os.path.isfile(f"output/1D-ais-state-3-1.nc")
+        assert os.path.isfile(f"output/1D-ais-state-3-1.dcd")
+
+        os.chdir(olddir)
+        if TestRunScript.remove_tempfiles:
+            rmtree(tmpdir)
 
 
 class TestCLI:
diff --git a/protons/tests/test_simulation.py b/protons/tests/test_simulation.py
index 0379bd6..aca7be5 100644
--- a/protons/tests/test_simulation.py
+++ b/protons/tests/test_simulation.py
@@ -13,6 +13,7 @@
 from uuid import uuid4
 from lxml import etree
 import os
+import numpy as np
 
 
 class TestConstantPHSimulation(object):
@@ -167,7 +168,7 @@ def test_create_simulation(self):
         print("Done!")
 
     def test_create_importance_sampling(self):
-        """Instantiate a ConstantPHSimulation at 300K/1 atm for a small peptide."""
+        """Instantiate a ConstantPHSimulation at 300K/1 atm for a small peptide using importance sampling."""
 
         pdb = app.PDBxFile(
             get_test_data(
@@ -234,8 +235,96 @@ def test_create_importance_sampling(self):
         simulation.step(1)
         # Update the titration states using the uniform proposal
         simulation.update(1)
+
         print("Done!")
 
+    def test_create_importance_sampling_reporters(self):
+        """Instantiate a ConstantPHSimulation at 300K/1 atm for a small peptide using importance sampling with reporters."""
+
+        pdb = app.PDBxFile(
+            get_test_data(
+                "glu_ala_his-solvated-minimized-renamed.cif", "testsystems/tripeptides"
+            )
+        )
+        forcefield = app.ForceField(
+            "amber10-constph.xml", "ions_tip3p.xml", "tip3p.xml"
+        )
+
+        system = forcefield.createSystem(
+            pdb.topology,
+            nonbondedMethod=app.PME,
+            nonbondedCutoff=1.0 * unit.nanometers,
+            constraints=app.HBonds,
+            rigidWater=True,
+            ewaldErrorTolerance=0.0005,
+        )
+
+        temperature = 300 * unit.kelvin
+        integrator = GBAOABIntegrator(
+            temperature=temperature,
+            collision_rate=1.0 / unit.picoseconds,
+            timestep=2.0 * unit.femtoseconds,
+            constraint_tolerance=1.0e-7,
+            external_work=False,
+        )
+        ncmcintegrator = GBAOABIntegrator(
+            temperature=temperature,
+            collision_rate=1.0 / unit.picoseconds,
+            timestep=2.0 * unit.femtoseconds,
+            constraint_tolerance=1.0e-7,
+            external_work=True,
+        )
+
+        compound_integrator = mm.CompoundIntegrator()
+        compound_integrator.addIntegrator(integrator)
+        compound_integrator.addIntegrator(ncmcintegrator)
+        pressure = 1.0 * unit.atmosphere
+
+        system.addForce(mm.MonteCarloBarostat(pressure, temperature))
+        driver = ForceFieldProtonDrive(
+            temperature,
+            pdb.topology,
+            system,
+            forcefield,
+            ["amber10-constph.xml"],
+            pressure=pressure,
+            perturbations_per_trial=0,
+            sampling_method=SamplingMethod.IMPORTANCE,
+        )
+
+        simulation = app.ConstantPHSimulation(
+            pdb.topology,
+            system,
+            compound_integrator,
+            driver,
+            platform=self._default_platform,
+        )
+        simulation.context.setPositions(pdb.positions)
+        simulation.context.setVelocitiesToTemperature(temperature)
+
+        newname = uuid4().hex + ".nc"
+        ncfile = netCDF4.Dataset(newname, "w")
+        tr = TitrationReporter(ncfile, 1)
+        mr = MetadataReporter(ncfile)
+        nr = NCMCReporter(ncfile, 1)
+        simulation.update_reporters.append(tr)
+        simulation.update_reporters.append(mr)
+        simulation.update_reporters.append(nr)
+
+        # Regular MD step
+        simulation.step(1)
+        # Update the titration states using the uniform proposal
+        niters = 10
+        for x in range(niters):
+            simulation.update(1)
+
+        assert (
+            len(ncfile["Protons/Titration/update"][:])
+            == np.product([len(group) for group in driver.titrationGroups]) * niters
+        ), "The wrong number of updates were recorded"
+
+        return
+
 
 class TestConstantPHFreeEnergyCalculation:
     """Tests the functionality of the ConstantpHSimulation class when using SAMS class."""

From f01421cf9db07c01f2f957c6018c4a90416bebe6 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Mon, 1 Apr 2019 12:07:16 -0400
Subject: [PATCH 13/20] Update tests and clean code

The tests have been updated to run importance samples with the slightly
different API. I've added testing to the reporters to ensure that the
work values written out are correct (covering all states, unique value
and not being dependent on the number of times the switch is attempted.)

Several parts of the code have been cleaned by adding type statements,
and removing leftover debugging print statements.
---
 protons/app/driver.py            | 16 ++++++++--------
 protons/app/simulation.py        |  3 ---
 protons/tests/test_explicit.py   | 13 ++++++++++---
 protons/tests/test_ligands.py    | 12 ------------
 protons/tests/test_simulation.py | 25 ++++++++++++++++++++++---
 5 files changed, 40 insertions(+), 29 deletions(-)

diff --git a/protons/app/driver.py b/protons/app/driver.py
index a692044..e2b70dd 100644
--- a/protons/app/driver.py
+++ b/protons/app/driver.py
@@ -1549,10 +1549,10 @@ class NCMCProtonDrive(_BaseDrive):
 
     def __init__(
         self,
-        temperature,
-        topology,
-        system,
-        pressure=None,
+        temperature: unit.Quantity,
+        topology: app.Topology,
+        system: mm.System,
+        pressure: Optional[unit.Quantity] = None,
         perturbations_per_trial: int = 0,
         propagations_per_step: int = 1,
         sampling_method: SamplingMethod = SamplingMethod.MCMC,
@@ -1591,9 +1591,9 @@ def __init__(
         self.ncmc_stats_per_step = [None] * perturbations_per_trial
         self.propagations_per_step = propagations_per_step
         self._last_attempt_data = _TitrationAttemptData()
-        self.nattempted = 0
-        self.naccepted = 0
-        self.nrejected = 0
+        self.nattempted: int = 0
+        self.naccepted: int = 0
+        self.nrejected: int = 0
         self.topology = topology
         self.sampling_method = sampling_method
 
@@ -3398,7 +3398,7 @@ def _set_state_accept_attempt(
         """Ensure the correct state after accepting a move."""
 
         # Update internal statistics counter
-        if initial_titration_states != final_titration_states:
+        if np.any(initial_titration_states != final_titration_states):
             self.naccepted += 1
 
         # Update titration states.
diff --git a/protons/app/simulation.py b/protons/app/simulation.py
index 7ba6039..5724285 100644
--- a/protons/app/simulation.py
+++ b/protons/app/simulation.py
@@ -182,7 +182,6 @@ def _scan(self, endTime=None):
                 for i, reporter in enumerate(self.update_reporters):
                     nextReport[i] = reporter.describeNextReport(self)
                     if nextReport[i][0] == 1:
-                        nextUpdates = nextReport[i][0]
                         anyReport = True
 
                 self.drive.calculate_weight_in_state(state_combination)
@@ -193,8 +192,6 @@ def _scan(self, endTime=None):
                         if nextR[0] == 1:
                             reporter.report(self)
 
-                print(importance_index)
-
     def adapt(self):
         """
         Adapt the weights for the residue that is being calibrated.
diff --git a/protons/tests/test_explicit.py b/protons/tests/test_explicit.py
index 2775523..27c83e3 100644
--- a/protons/tests/test_explicit.py
+++ b/protons/tests/test_explicit.py
@@ -11,6 +11,7 @@
 from saltswap.swapper import Swapper
 from saltswap.wrappers import Salinator
 from simtk import unit, openmm
+import itertools
 
 from protons import app
 from protons.app import AmberProtonDrive, ForceFieldProtonDrive, NCMCProtonDrive
@@ -586,9 +587,9 @@ def test_peptide_instantaneous_importance_sampling_states(self):
             np.asarray(old_state) == np.asarray(new_state)
         ), "States have changed."
 
-    def test_peptide_systematic_importance_sampling(self):
+    def test_peptide_deterministic_importance_sample(self):
         """
-        Run peptide in explicit solvent with systematic state switches
+        Run peptide in explicit solvent with deterministic state choice to every possible state in the system.
         """
         testsystem = self.setup_edchky_explicit()
         compound_integrator = create_compound_gbaoab_integrator(testsystem)
@@ -622,7 +623,13 @@ def test_peptide_systematic_importance_sampling(self):
         )
 
         compound_integrator.step(10)  # MD
-        driver.scan_all_states()
+
+        states_per_res = [np.arange(len(res)) for res in driver.titrationGroups]
+        for importance_index, state_combination in enumerate(
+            itertools.product(*states_per_res)
+        ):
+            driver.calculate_weight_in_state(state_combination)
+
         assert (
             driver.nattempted == 599
         ), "The number of attempts should be equal to one minus the number of possible state combinations (600)."
diff --git a/protons/tests/test_ligands.py b/protons/tests/test_ligands.py
index 8b9f593..7ad8238 100644
--- a/protons/tests/test_ligands.py
+++ b/protons/tests/test_ligands.py
@@ -89,18 +89,6 @@ def test_running_epik(self):
         epik_data = retrieve_epik_info(unique_filename)
         assert len(epik_data) > 0, "No Epik data was extracted."
 
-    def test_reading_validated_xml_file_using_forcefield(self):
-        """
-        Read the xmlfile using app.ForceField
-
-        Notes
-        -----
-        Using a pregenerated, manually validated xml file.
-        This can detect failure because of changes to OpenMM ForceField.
-        """
-        xmlfile = get_test_data("imidazole.xml", "testsystems/imidazole_implicit")
-        forcefield = app.ForceField(xmlfile)
-
 
 class TestLigandParameterizationExplicit(object):
     """Test the epik and antechamber parametrization procedure, and ffxml files that are generated"""
diff --git a/protons/tests/test_simulation.py b/protons/tests/test_simulation.py
index aca7be5..0ab1438 100644
--- a/protons/tests/test_simulation.py
+++ b/protons/tests/test_simulation.py
@@ -236,6 +236,13 @@ def test_create_importance_sampling(self):
         # Update the titration states using the uniform proposal
         simulation.update(1)
 
+        # Total states is 15 but proposing the same state as current does not get added to statistics.
+        assert simulation.drive.nattempted == 14, "Not enough switch were attempted."
+        assert simulation.drive.naccepted == 0, "No acceptance should have occurred."
+        assert (
+            simulation.drive.nattempted == simulation.drive.nrejected
+        ), "The rejection count should match the number of attempts"
+
         print("Done!")
 
     def test_create_importance_sampling_reporters(self):
@@ -314,15 +321,27 @@ def test_create_importance_sampling_reporters(self):
         # Regular MD step
         simulation.step(1)
         # Update the titration states using the uniform proposal
-        niters = 10
+        niters = 3
         for x in range(niters):
             simulation.update(1)
 
+        n_total_states = np.product([len(group) for group in driver.titrationGroups])
         assert (
-            len(ncfile["Protons/Titration/update"][:])
-            == np.product([len(group) for group in driver.titrationGroups]) * niters
+            len(ncfile["Protons/Titration/update"][:]) == n_total_states * niters
         ), "The wrong number of updates were recorded"
 
+        work_values = np.split(ncfile["Protons/NCMC/total_work"][:], niters)
+        init_states = ncfile["Protons/NCMC/initial_state"][:, :]
+        assert np.all(init_states == 0), "States should all be zero at the start."
+        first_run = work_values[0]
+        assert np.all(
+            np.unique(first_run) == np.sort(first_run)
+        ), "No work values should be duplicated."
+        for x in range(1, niters):
+            assert np.all(
+                np.isclose(work_values[x], first_run)
+            ), "Work should be equal for all states."
+
         return
 
 

From 86d2e3a3ce8af73ae935fc4865a26128fcac06e9 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Mon, 1 Apr 2019 13:06:11 -0400
Subject: [PATCH 14/20] Extend test to cover multiple starting states

This extends the test of importance sampling to also make sure that the
initial state has influence on the values that get written. The work
values should depend on the initial state.
---
 protons/tests/test_simulation.py | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)

diff --git a/protons/tests/test_simulation.py b/protons/tests/test_simulation.py
index 0ab1438..e864286 100644
--- a/protons/tests/test_simulation.py
+++ b/protons/tests/test_simulation.py
@@ -337,11 +337,29 @@ def test_create_importance_sampling_reporters(self):
         assert np.all(
             np.unique(first_run) == np.sort(first_run)
         ), "No work values should be duplicated."
+
+        # Since instanteneous switching is used, this should be true
         for x in range(1, niters):
             assert np.all(
                 np.isclose(work_values[x], first_run)
             ), "Work should be equal for all states."
 
+        # Switch state
+        driver.set_titration_state(0, 3, updateContextParameters=True, updateIons=True)
+        driver.set_titration_state(1, 1, updateContextParameters=True, updateIons=True)
+        simulation.update(1)
+
+        assert (
+            ncfile["Protons/NCMC/initial_state"][-n_total_states, 0] == 3
+        ), "Initial state was not changed correctly."
+        assert (
+            ncfile["Protons/NCMC/initial_state"][-n_total_states, 1] == 1
+        ), "Initial state was not changed correctly."
+        work_values = np.split(ncfile["Protons/NCMC/total_work"][:], niters + 1)
+        assert not np.all(
+            np.isclose(work_values[0], work_values[-1])
+        ), "Work values starting from different state should differ."
+
         return
 
 

From 8ad28c987dbc41bbe4f72752e1bbb5b5e1a2c227 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Mon, 1 Apr 2019 13:18:55 -0400
Subject: [PATCH 15/20] Fix typo in meta.yaml

---
 devtools/conda-recipe/meta.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/devtools/conda-recipe/meta.yaml b/devtools/conda-recipe/meta.yaml
index 8da3fc7..cc5a72a 100644
--- a/devtools/conda-recipe/meta.yaml
+++ b/devtools/conda-recipe/meta.yaml
@@ -20,7 +20,7 @@ requirements:
     - hdf4 >4.2.11 # Pinned because of issue with netcdf4
     - openmmtools >=0.9.3,<=0.16.0
     - ambermini >=15.0.4
-    - parmed <=2.7.3    -
+    - parmed <=2.7.3
     - joblib
     - lxml
     - pymbar

From 7fc915c51ed1a6995352d92d83338e583e46baed Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Mon, 1 Apr 2019 14:21:21 -0400
Subject: [PATCH 16/20] Fix bugs in tests

This fixes some bugs that were left over in the test suite for scripts,
ligands and the cooh test.
---
 .../tests/cli-tests/run-cli/run_equilibrium.json |  4 ++--
 protons/tests/test_cooh.py                       |  2 +-
 protons/tests/test_ligands.py                    | 16 ++++++++--------
 3 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/protons/tests/cli-tests/run-cli/run_equilibrium.json b/protons/tests/cli-tests/run-cli/run_equilibrium.json
index 41bffe4..f21db17 100644
--- a/protons/tests/cli-tests/run-cli/run_equilibrium.json
+++ b/protons/tests/cli-tests/run-cli/run_equilibrium.json
@@ -2,11 +2,11 @@
   "input": {
     "_comment": "Simulation requires a checkpoint xml file. Please specify the input directory under dir.",
     "dir": "./",
-    "checkpoint": "{name}-ais-checkpoint-{previous_run_idx}.xml"
+    "checkpoint": "{name}-equilibrium-checkpoint-{previous_run_idx}.xml"
   },
   "output": {
     "dir": "output",
-    "basename": "{name}-ais"
+    "basename": "{name}-equilibrium"
   },
   "format_vars": {
     "_comment1": "These variables are filled into file names for input and output when you use {} style syntax.",
diff --git a/protons/tests/test_cooh.py b/protons/tests/test_cooh.py
index e3a4d1a..3ac1dcc 100644
--- a/protons/tests/test_cooh.py
+++ b/protons/tests/test_cooh.py
@@ -581,7 +581,7 @@ def test_glutamic_acid_cooh(self):
             glh.simulation.reporters.append(
                 app.DCDReporter(
                     "cooh-glh-{}.dcd".format(str(uuid.uuid4())),
-                    md_steps_between_mc // 100,
+                    md_steps_between_mc // 5,
                     enforcePeriodicBox=True,
                 )
             )
diff --git a/protons/tests/test_ligands.py b/protons/tests/test_ligands.py
index 7ad8238..b8b425c 100644
--- a/protons/tests/test_ligands.py
+++ b/protons/tests/test_ligands.py
@@ -84,10 +84,10 @@ def test_running_epik(self):
         )
 
         assert path.isfile(unique_filename), "No Epik output file was produced"
-        remove(unique_filename)  # clean up after ourselves
-        remove(log_name)
         epik_data = retrieve_epik_info(unique_filename)
         assert len(epik_data) > 0, "No Epik data was extracted."
+        remove(unique_filename)  # clean up after ourselves
+        remove(log_name)
 
 
 class TestLigandParameterizationExplicit(object):
@@ -196,12 +196,12 @@ def test_create_calibration_system(self):
         input_xml = get_test_data(
             "protons-imidazole-ph-feature.xml", "testsystems/imidazole_explicit"
         )
-        system_file = "{}.cif".format(str(uuid4()))
+        output_basename = str(uuid4())
         hxml = "{}-h.xml".format(str(uuid4()))
         protons_app.ligands.create_hydrogen_definitions(input_xml, hxml)
-        protons_app.ligands.prepare_calibration_system(
+        protons_app.ligands.prepare_calibration_systems(
             vacuum_file,
-            system_file,
+            output_basename,
             ffxml=input_xml,
             hxml=hxml,
             delete_old_H=True,
@@ -219,12 +219,12 @@ def test_create_calibration_system_with_boxspecs(self):
         input_xml = get_test_data(
             "protons-imidazole-ph-feature.xml", "testsystems/imidazole_explicit"
         )
-        system_file = "{}.cif".format(str(uuid4()))
+        output_basename = str(uuid4())
         hxml = "{}-h.xml".format(str(uuid4()))
         protons_app.ligands.create_hydrogen_definitions(input_xml, hxml)
-        protons_app.ligands.prepare_calibration_system(
+        protons_app.ligands.prepare_calibration_systems(
             vacuum_file,
-            system_file,
+            output_basename,
             ffxml=input_xml,
             hxml=hxml,
             delete_old_H=True,

From f14829303260fbebf70d20d8af6ba3d0e5c21ca5 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Mon, 1 Apr 2019 15:11:19 -0400
Subject: [PATCH 17/20] Update package data in setup.

---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index c33f019..03eca6f 100644
--- a/setup.py
+++ b/setup.py
@@ -66,7 +66,7 @@ def find_package_data(data_root, package_root):
     package_data={
         "protons": find_package_data("protons/examples", "protons")
         + find_package_data("protons/tests/testsystems", "protons")
-        + find_package_data("protons/calibration-systems", "protons")
+        + find_package_data("protons/tests/cli-tests", "protons")
         + find_package_data("protons/app/data", "protons")
     },
     zip_safe=False,

From ec6bc2fc409aa6ce3f7448f43be50127b78bd677 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Wed, 3 Apr 2019 15:18:53 -0400
Subject: [PATCH 18/20] Remove unneeded logging function.

---
 protons/app/driver.py | 49 -------------------------------------------
 1 file changed, 49 deletions(-)

diff --git a/protons/app/driver.py b/protons/app/driver.py
index 65ab541..35b219a 100644
--- a/protons/app/driver.py
+++ b/protons/app/driver.py
@@ -5143,52 +5143,3 @@ def from_lists(
                 obj._mc_moves["COOH"].append(mover)
 
         return obj
-
-
-def log_progress(sequence, every=None, size=None, name="Items"):
-    from ipywidgets import IntProgress, HTML, VBox
-    from IPython.display import display
-
-    is_iterator = False
-    if size is None:
-        try:
-            size = len(sequence)
-        except TypeError:
-            is_iterator = True
-    if size is not None:
-        if every is None:
-            if size <= 200:
-                every = 1
-            else:
-                every = int(size / 200)  # every 0.5%
-    else:
-        assert every is not None, "sequence is iterator, set every"
-
-    if is_iterator:
-        progress = IntProgress(min=0, max=1, value=1)
-        progress.bar_style = "info"
-    else:
-        progress = IntProgress(min=0, max=size, value=0)
-    label = HTML()
-    box = VBox(children=[label, progress])
-    display(box)
-
-    index = 0
-    try:
-        for index, record in enumerate(sequence, 1):
-            if index == 1 or index % every == 0:
-                if is_iterator:
-                    label.value = "{name}: {index} / ?".format(name=name, index=index)
-                else:
-                    progress.value = index
-                    label.value = u"{name}: {index} / {size}".format(
-                        name=name, index=index, size=size
-                    )
-            yield record
-    except:
-        progress.bar_style = "danger"
-        raise
-    else:
-        progress.bar_style = "success"
-        progress.value = index
-        label.value = "{name}: {index}".format(name=name, index=str(index or "?"))

From eba0ded6439182a4adaeceb1fba23718e1fcad59 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Wed, 3 Apr 2019 15:56:33 -0400
Subject: [PATCH 19/20] Add sampling method option to tautomer drives

This adds the samplingmethod constructor argument to the tautomer
driver classes.
---
 protons/app/driver.py | 36 ++++++++++++++++++++++++++++++------
 1 file changed, 30 insertions(+), 6 deletions(-)

diff --git a/protons/app/driver.py b/protons/app/driver.py
index 35b219a..f68981f 100644
--- a/protons/app/driver.py
+++ b/protons/app/driver.py
@@ -4159,13 +4159,34 @@ def strip_in_unit_system(quant, unit_system=unit.md_unit_system, compatible_with
 class TautomerNCMCProtonDrive(NCMCProtonDrive):
     def __init__(
         self,
-        temperature,
-        topology,
-        system,
-        pressure=None,
-        perturbations_per_trial=0,
-        propagations_per_step=1,
+        temperature: unit.Quantity,
+        topology: app.Topology,
+        system: mm.System,
+        pressure: Optional[unit.Quantity] = None,
+        perturbations_per_trial: int = 0,
+        propagations_per_step: int = 1,
+        sampling_method: SamplingMethod = SamplingMethod.MCMC,
     ):
+        """
+        Initialize a Monte Carlo titration driver for simulation of protonation states and tautomers.
+
+        Parameters
+        ----------
+        temperature : simtk.unit.Quantity compatible with kelvin
+            Temperature at which the system is to be simulated.
+        topology : protons.app.Topology
+            OpenMM object containing the topology of system
+        system : simtk.openmm.System
+            System to be titrated, containing all possible protonation sites.
+        pressure : simtk.unit.Quantity compatible with atmospheres, optional
+            For explicit solvent simulations, the pressure.
+        perturbations_per_trial : int, optional, default=0
+            Number of perturbation steps per NCMC switching trial, or 0 if instantaneous Monte Carlo is to be used.
+        propagations_per_step : int, optional, default=1
+            Number of propagation steps in between perturbation steps.
+        sampling_method : The method of sampling that is used.
+            See the SamplingMethod enum for the set of supported options (including MCMC and importance sampling).
+        """
 
         super().__init__(
             temperature,
@@ -4174,6 +4195,7 @@ def __init__(
             pressure=pressure,
             perturbations_per_trial=perturbations_per_trial,
             propagations_per_step=propagations_per_step,
+            sampling_method=sampling_method,
         )
         # Store force object pointers.
         force_classes_to_update = [
@@ -4688,6 +4710,7 @@ def __init__(
         propagations_per_step=1,
         residues_by_name=None,
         residues_by_index=None,
+        sampling_method: SamplingMethod = SamplingMethod.MCMC,
     ):
 
         """
@@ -4741,6 +4764,7 @@ def __init__(
             pressure,
             perturbations_per_trial=perturbations_per_trial,
             propagations_per_step=propagations_per_step,
+            sampling_method=sampling_method,
         )
 
         ffxml_residues = self._parse_ffxml_files(ffxml_files)

From 2db0b3f1a0d4cb99a6dfbbe4bf2e3aab7efa02c1 Mon Sep 17 00:00:00 2001
From: Bas Rustenburg <bas.rustenburg@choderalab.org>
Date: Wed, 3 Apr 2019 16:07:08 -0400
Subject: [PATCH 20/20] Compatibility changes in ligands.py module

Adds compatibility changes based on comments for the tautomer addition
to protons in commit 008b3a334c7f3164083d0c54eb1ddf2c3efb6bed.
---
 protons/app/ligands.py | 17 +++++++----------
 1 file changed, 7 insertions(+), 10 deletions(-)

diff --git a/protons/app/ligands.py b/protons/app/ligands.py
index b18c2a0..4aed42a 100644
--- a/protons/app/ligands.py
+++ b/protons/app/ligands.py
@@ -2048,7 +2048,7 @@ def prepare_calibration_systems(
     output_basename: str,
     ffxml: str = None,
     hxml: str = None,
-    delete_old_H: bool = True,
+    delete_old_H: bool = False,
     minimize: bool = True,
     box_size: app.modeller.Vec3 = None,
 ):
@@ -2076,11 +2076,8 @@ def prepare_calibration_systems(
         app.Modeller.loadHydrogenDefinitions(hxml)
     if ffxml is not None:
         forcefield = app.ForceField(
-            "amber10.xml", "gaff.xml", ffxml, "tip3p.xml", "ions_tip3p.xml"
+            "amber10-constph.xml", "gaff.xml", ffxml, "tip3p.xml", "ions_tip3p.xml"
         )
-        # forcefield = app.ForceField(
-        #    "amber10-constph.xml", "gaff.xml", ffxml, "tip3p.xml", "ions_tip3p.xml"
-        # )
     else:
         forcefield = app.ForceField(
             "amber10-constph.xml", "gaff.xml", "tip3p.xml", "ions_tip3p.xml"
@@ -2099,11 +2096,11 @@ def prepare_calibration_systems(
 
     # The system will likely have different hydrogen names.
     # In this case its easiest to just delete and re-add with the right names based on hydrogen files
-    # if delete_old_H:
-    #    to_delete = [
-    #        atom for atom in modeller.topology.atoms() if atom.element.symbol in ["H"]
-    #    ]
-    #    modeller.delete(to_delete)
+    if delete_old_H:
+        to_delete = [
+            atom for atom in modeller.topology.atoms() if atom.element.symbol in ["H"]
+        ]
+        modeller.delete(to_delete)
 
     modeller.addHydrogens(forcefield=forcefield)