diff --git a/src/data/npt.py b/src/data/npt.py
index 91790d05c..60ee780d0 100755
--- a/src/data/npt.py
+++ b/src/data/npt.py
@@ -413,6 +413,7 @@ def main():
Volumes = prop_return['Volumes']
Dips = prop_return['Dips']
EDA = prop_return['Ecomps']
+ RDF_data = prop_return['RDF_data']
# Create a bunch of physical constants.
# Energies are in kJ/mol
@@ -699,7 +700,7 @@ def calc_eps0(b=None, **kwargs):
pvals = FF.make(mvals)
logger.info("Writing all simulation data to disk.\n")
- lp_dump((Rhos, Volumes, Potentials, Energies, Dips, G, [GDx, GDy, GDz], mPotentials, mEnergies, mG, Rho_err, Hvap_err, Alpha_err, Kappa_err, Cp_err, Eps0_err, NMol),'npt_result.p')
+ lp_dump((Rhos, Volumes, Potentials, Energies, Dips, G, [GDx, GDy, GDz], mPotentials, mEnergies, mG, Rho_err, Hvap_err, Alpha_err, Kappa_err, Cp_err, Eps0_err, NMol, RDF_data),'npt_result.p')
if __name__ == "__main__":
main()
diff --git a/src/liquid.py b/src/liquid.py
index 249712adb..2cb78b474 100644
--- a/src/liquid.py
+++ b/src/liquid.py
@@ -24,6 +24,9 @@
try:
from lxml import etree
except: pass
+try:
+ import mdtraj as md
+except: pass
from pymbar import pymbar
import itertools
from forcebalance.optimizer import Counter
@@ -85,6 +88,66 @@ def weight_info(W, PT, N_k, verbose=True, PTS=None):
# NPT_Trajectory = namedtuple('NPT_Trajectory', ['fnm', 'Rhos', 'pVs', 'Energies', 'Grads', 'mEnergies', 'mGrads', 'Rho_errs', 'Hvap_errs'])
+class RDF(object):
+ def __init__(self, r = None, exp = None, data = None, name= None):
+
+ if exp == None:
+ exp = OrderedDict([])
+ if data == None:
+ data = []
+ if r == None:
+ r = []
+
+ #Accept units of Angstrom so now convert to nm to match traj in Calc(self, traj)
+ self.dr = (r[1] - r[0])/10
+ start = r[0]/10
+ end = r[-1]/10
+ self.r_range=((start-(0.5*self.dr)), end+(1*self.dr))
+ self.lenght = int((end - start)/self.dr)+1
+ self.name = name
+ self.data = data
+ self.exp = exp
+
+ self.RDF_calc = OrderedDict([])
+ self.msd = OrderedDict([])
+ self.MSD = []
+ self.RDF_grad = OrderedDict([])
+ self.RDF_errs = []
+ self.RDF_std = OrderedDict([])
+
+ self.X_RDF = 0.0
+ self.G_RDF = 0.0
+ self.H_RDF = 0.0
+ self.RDFPrint = None
+
+ def Pairs(self):
+ #calculate pairs of atoms for rdf calculation
+ selection = self.name.split('&')
+ traj = md.load('pairs.pdb')
+ topology = traj.topology
+ sel1= topology.select(selection[0])
+ sel2= topology.select(selection[1])
+ pairs = topology.select_pairs(sel1, sel2)
+ self.pairs = pairs
+
+ def Calc(self, traj):
+ # make calculation of RDF with MDtraj for each snapshot
+ #print('pairs', self.pairs, 'r_range', self.r_range, 'bin_width', self.dr)
+ r, gr = md.compute_rdf(traj, pairs=self.pairs, r_range=self.r_range, bin_width=self.dr, periodic=True, opt=True)
+ self.data.append(gr)
+
+ def MSD(self, data, PT):
+ msd = []
+ for snapshot_rdf in data:
+ tmp = []
+ tmp = np.subtract(self.exp[PT], snapshot_rdf)
+ tmp = np.square(tmp)
+ tmp = np.sum(tmp)
+ msd.append(tmp/self.lenght)
+ self.msd[PT] = msd
+ self.MSD += msd #concatanation of all PTs used in later caculation
+ self.RDF_errs.append(np.std(msd)*np.sqrt(statisticalInefficiency(msd, warn=False)/len(msd)))
+
class Liquid(Target):
""" Subclass of Target for liquid property matching."""
@@ -104,6 +167,8 @@ def __init__(self,options,tgt_opts,forcefield):
self.set_option(tgt_opts,'w_cp',forceprint=True)
# Weight of the dielectric constant
self.set_option(tgt_opts,'w_eps0',forceprint=True)
+ # Weight of the RDF
+ self.set_option(tgt_opts,'w_rdf',forceprint=True)
# Normalize the contributions to the objective function
self.set_option(tgt_opts,'w_normalize',forceprint=True)
# Optionally pause on the zeroth step
@@ -202,6 +267,12 @@ def __init__(self,options,tgt_opts,forcefield):
self.nptfiles += [self.liquid_coords, self.gas_coords]
# Scripts to be copied from the ForceBalance installation directory.
self.scripts += ['npt.py']
+ if 'rdf' in self.RefData:
+ # Check if rdf.dat
+ if not os.path.exists(os.path.join(self.root, self.tgtdir, 'rdf.dat')):
+ logger.error("RDF calculation requires rdf.dat, but it is not found.")
+ raise RuntimeError
+ self.nptfiles += ['rdf.dat']
# NVT simulation parameters for computing Surface Tension
if 'surf_ten' in self.RefData:
# Check if nvt_coords exist
@@ -261,7 +332,7 @@ def read_data(self):
global_opts = OrderedDict()
found_headings = False
known_vars = ['mbar','rho','hvap','alpha','kappa','cp','eps0','cvib_intra',
- 'cvib_inter','cni','devib_intra','devib_inter', 'surf_ten']
+ 'cvib_inter','cni','devib_intra','devib_inter', 'surf_ten' , 'rdf']
self.RefData = OrderedDict()
for line in R:
if line[0] == "global":
@@ -435,6 +506,11 @@ def print_item(key, heading, physunit):
print_item("Cp", "Isobaric Heat Capacity", "cal mol^-1 K^-1")
print_item("Eps0", "Dielectric Constant", None)
print_item("Surf_ten", "Surface Tension", "mN m^-1")
+ NonRDF = ("Rho", "Hvap", "Alpha", "Kappa", "Cp", "Eps0", "Surf_ten")
+ Xp_rdf = list(self.Xp.keys())
+ Xp_rdf = [x for x in Xp_rdf if x not in NonRDF]
+ for rdf in Xp_rdf:
+ print_item(rdf, 'RDF %s' % (rdf), None)
PrintDict['Total'] = "% 10s % 8s % 14.5e" % ("","",self.Objective)
@@ -630,7 +706,7 @@ def read(self, mvals, AGrad=True, AHess=True):
# Assign variable names to all the stuff in npt_result.p
Rhos, Vols, Potentials, Energies, Dips, Grads, GDips, mPotentials, mEnergies, mGrads, \
- Rho_errs, Hvap_errs, Alpha_errs, Kappa_errs, Cp_errs, Eps0_errs, NMols = ([Results[t][i] for t in range(len(Points))] for i in range(17))
+ Rho_errs, Hvap_errs, Alpha_errs, Kappa_errs, Cp_errs, Eps0_errs, NMols, RDF_data = ([Results[t][i] for t in range(len(Points))] for i in range(18))
# Determine the number of molecules
if len(set(NMols)) != 1:
logger.error(str(NMols))
@@ -763,7 +839,7 @@ def get_normal(self, mvals, AGrad=True, AHess=True):
# Assign variable names to all the stuff in npt_result.p
Rhos, Vols, Potentials, Energies, Dips, Grads, GDips, mPotentials, mEnergies, mGrads, \
- Rho_errs, Hvap_errs, Alpha_errs, Kappa_errs, Cp_errs, Eps0_errs, NMols = ([Results[t][i] for t in range(len(Points))] for i in range(17))
+ Rho_errs, Hvap_errs, Alpha_errs, Kappa_errs, Cp_errs, Eps0_errs, NMols, RDF_data = ([Results[t][i] for t in range(len(Points))] for i in range(18))
# Determine the number of molecules
if len(set(NMols)) != 1:
logger.error(str(NMols))
@@ -845,7 +921,7 @@ def get_normal(self, mvals, AGrad=True, AHess=True):
Surf_ten_calc = OrderedDict([])
Surf_ten_grad = OrderedDict([])
Surf_ten_std = OrderedDict([])
-
+
# The unit that converts atmospheres * nm**3 into kj/mol :)
pvkj=0.061019351687175
@@ -933,6 +1009,42 @@ def fill_weights(weights, phase_points, mbar_points, snapshots):
Dy = Dy.flatten()
Dz = Dz.flatten()
if len(mPoints) > 0: mE = mE.flatten()
+
+ ##Build RDFs
+ RDFs = []
+ if 'rdf' in self.RefData:
+ exp = OrderedDict([])
+ lines = open('%s/%s/rdf.dat' % (self.root, self.tgtdir, ))
+ for line in lines:
+ # read name of RDFs r and g(r)
+ if line[0:3] == 'RDF':
+ name = line[4:50]
+ name = name.rstrip('\n')
+ elif line[0:1] == '@':
+ PT = line[1:50]
+ PT = PT.rstrip('\n')
+ PT = Points[int(PT.split()[1])] #use user given indicies in rdf.dat to attribute phase point to read exsperimental rdf
+ gr = []
+ r = []
+ elif line[0:6] == 'ENDRDF':
+ RDFs.append(RDF(r = r, exp = exp, name = name))
+ exp = OrderedDict([])
+ elif line[0:5] == 'ENDPT':
+ exp[PT] = gr
+ elif line[0:1] == '#':
+ pass
+ else:
+ exp_data = line[0:30]
+ exp_data = exp_data.split()
+ gr.append(float(exp_data[1]))
+ r.append(float(exp_data[0]))
+
+ ##Calculate MSD
+ for i, PT in enumerate(Points):
+ for j, rdf in enumerate(RDFs):
+ RDF.MSD(rdf, RDF_data[i][j], PT)
+ else:
+ pass
for i, PT in enumerate(Points):
T = PT[0]
@@ -953,6 +1065,11 @@ def covde(vec):
return flat(np.matrix(G)*col(W*vec)) - avg(vec)*Gbar
def deprod(vec):
return flat(np.matrix(G)*col(W*vec))
+
+ ##RDF
+ for rdf in RDFs:
+ rdf.RDF_calc[PT] = np.dot(W,rdf.MSD)
+ rdf.RDF_grad[PT] = mBeta*(flat(np.matrix(G)*col(W*rdf.MSD)) - np.dot(W,rdf.MSD)*Gbar)
## Density.
Rho_calc[PT] = np.dot(W,R)
Rho_grad[PT] = mBeta*(flat(np.matrix(G)*col(W*R)) - np.dot(W,R)*Gbar)
@@ -1029,7 +1146,9 @@ def deprod(vec):
Surf_ten_grad[PT] = stResults[PT]["G_surf_ten"]
Surf_ten_std[PT] = stResults[PT]["surf_ten_err"]
## Estimation of errors.
- Rho_std[PT] = np.sqrt(sum(C**2 * np.array(Rho_errs)**2))
+ Rho_std[PT] = np.sqrt(sum(C**2 * np.array(Rho_errs)**2))
+ for rdf in RDFs:
+ rdf.RDF_std[PT] = np.sqrt(sum(C**2 * np.array(rdf.RDF_errs)**2))
if PT in mPoints:
Hvap_std[PT] = np.sqrt(sum(C**2 * np.array(Hvap_errs)**2))
else:
@@ -1047,6 +1166,7 @@ def deprod(vec):
property_results['cp'] = Cp_calc, Cp_std, Cp_grad
property_results['eps0'] = Eps0_calc, Eps0_std, Eps0_grad
property_results['surf_ten'] = Surf_ten_calc, Surf_ten_std, Surf_ten_grad
+ property_results['RDF'] = RDFs
return property_results
def get_pure_num_grad(self, mvals, AGrad=True, AHess=True):
@@ -1107,7 +1227,7 @@ def form_get_result(self, property_results, AGrad=True, AHess=True):
Cp_calc, Cp_std, Cp_grad = property_results['cp']
Eps0_calc, Eps0_std, Eps0_grad = property_results['eps0']
Surf_ten_calc, Surf_ten_std, Surf_ten_grad = property_results['surf_ten']
-
+ RDFs = property_results['RDF']
Points = list(Rho_calc.keys())
# Get contributions to the objective function
@@ -1118,6 +1238,8 @@ def form_get_result(self, property_results, AGrad=True, AHess=True):
X_Cp, G_Cp, H_Cp, CpPrint = self.objective_term(Points, 'cp', Cp_calc, Cp_std, Cp_grad, name="Heat Capacity")
X_Eps0, G_Eps0, H_Eps0, Eps0Print = self.objective_term(Points, 'eps0', Eps0_calc, Eps0_std, Eps0_grad, name="Dielectric Constant")
X_Surf_ten, G_Surf_ten, H_Surf_ten, Surf_tenPrint = self.objective_term(list(Surf_ten_calc.keys()), 'surf_ten', Surf_ten_calc, Surf_ten_std, Surf_ten_grad, name="Surface Tension")
+ for rdf in RDFs:
+ rdf.X_RDF, rdf.G_RDF, rdf.H_RDF, rdf.RDFPrint = self.objective_term(Points, 'rdf', rdf.RDF_calc, rdf.RDF_std, rdf.RDF_grad, name= rdf.name)
Gradient = np.zeros(self.FF.np)
Hessian = np.zeros((self.FF.np,self.FF.np))
@@ -1129,9 +1251,12 @@ def form_get_result(self, property_results, AGrad=True, AHess=True):
if X_Cp == 0: self.w_cp = 0.0
if X_Eps0 == 0: self.w_eps0 = 0.0
if X_Surf_ten == 0: self.w_surf_ten = 0.0
+ for rdf in RDFs:
+ if rdf.X_RDF == 0: self.w_rdf = 0.0
+
if self.w_normalize:
- w_tot = self.w_rho + self.w_hvap + self.w_alpha + self.w_kappa + self.w_cp + self.w_eps0 + self.w_surf_ten
+ w_tot = self.w_rho + self.w_hvap + self.w_alpha + self.w_kappa + self.w_cp + self.w_eps0 + self.w_surf_ten + self.w_rdf
else:
w_tot = 1.0
w_1 = self.w_rho / w_tot
@@ -1141,23 +1266,40 @@ def form_get_result(self, property_results, AGrad=True, AHess=True):
w_5 = self.w_cp / w_tot
w_6 = self.w_eps0 / w_tot
w_7 = self.w_surf_ten / w_tot
+ w_8 = self.w_rdf / w_tot
Objective = w_1 * X_Rho + w_2 * X_Hvap + w_3 * X_Alpha + w_4 * X_Kappa + w_5 * X_Cp + w_6 * X_Eps0 + w_7 * X_Surf_ten
+ for rdf in RDFs:
+ Objective += w_8 * rdf.X_RDF
if AGrad:
Gradient = w_1 * G_Rho + w_2 * G_Hvap + w_3 * G_Alpha + w_4 * G_Kappa + w_5 * G_Cp + w_6 * G_Eps0 + w_7 * G_Surf_ten
+ for rdf in RDFs:
+ Gradient += w_8 * rdf.G_RDF
if AHess:
Hessian = w_1 * H_Rho + w_2 * H_Hvap + w_3 * H_Alpha + w_4 * H_Kappa + w_5 * H_Cp + w_6 * H_Eps0 + w_7 * H_Surf_ten
+ for rdf in RDFs:
+ Hessian += w_8 * rdf.H_RDF
if not in_fd():
self.Xp = {"Rho" : X_Rho, "Hvap" : X_Hvap, "Alpha" : X_Alpha,
"Kappa" : X_Kappa, "Cp" : X_Cp, "Eps0" : X_Eps0, "Surf_ten": X_Surf_ten}
+ for rdf in RDFs:
+ self.Xp.update({rdf.name:rdf.X_RDF})
+
self.Wp = {"Rho" : w_1, "Hvap" : w_2, "Alpha" : w_3,
"Kappa" : w_4, "Cp" : w_5, "Eps0" : w_6, "Surf_ten" : w_7}
+ for rdf in RDFs:
+ self.Wp.update({rdf.name:w_8})
+
self.Pp = {"Rho" : RhoPrint, "Hvap" : HvapPrint, "Alpha" : AlphaPrint,
"Kappa" : KappaPrint, "Cp" : CpPrint, "Eps0" : Eps0Print, "Surf_ten": Surf_tenPrint}
+ for rdf in RDFs:
+ self.Pp.update({rdf.name:rdf.RDFPrint})
if AGrad:
self.Gp = {"Rho" : G_Rho, "Hvap" : G_Hvap, "Alpha" : G_Alpha,
"Kappa" : G_Kappa, "Cp" : G_Cp, "Eps0" : G_Eps0, "Surf_ten": G_Surf_ten}
+ for rdf in RDFs:
+ self.Gp.update({rdf.name:rdf.G_RDF})
self.Objective = Objective
Answer = {'X':Objective, 'G':Gradient, 'H':Hessian}
diff --git a/src/openmmio.py b/src/openmmio.py
index 36b7d31ef..14e5f7b52 100644
--- a/src/openmmio.py
+++ b/src/openmmio.py
@@ -12,6 +12,7 @@
from forcebalance.abinitio import AbInitio
from forcebalance.binding import BindingEnergy
from forcebalance.liquid import Liquid
+from forcebalance.liquid import RDF
from forcebalance.interaction import Interaction
from forcebalance.moments import Moments
from forcebalance.hydration import Hydration
@@ -37,6 +38,9 @@
import simtk.openmm._openmm as _openmm
except:
pass
+try:
+ import mdtraj as md
+except: pass
def get_mask(grps):
""" Given a list of booleans [1, 0, 1] return the bitmask that sets
@@ -522,6 +526,7 @@ def build_pid(self, element, parameter):
logger.info("Minor warning: Parameter ID %s doesn't contain any atom types, redundancies are possible\n" % ("/".join([InteractionType, parameter])))
return "/".join([InteractionType, parameter])
+
class OpenMM(Engine):
""" Derived from Engine object for carrying out general purpose OpenMM calculations. """
@@ -1182,6 +1187,44 @@ def molecular_dynamics(self, nsteps, timestep, temperature=None, pressure=None,
Volumes = []
Dips = []
Temps = []
+
+ #Below lines needed if user suppiled liquid.pdb does not match internal openmm coord i.e. virtual sites have been added
+ if self.pbc:
+ f = open('pairs.pdb', 'w')
+ app.PDBFile.writeFile(self.mod.topology, self.mod.positions, f)
+ f.close()
+
+ ##Build RDFs
+ RDFs = []
+ try:
+ lines = open('rdf.dat')
+ try:
+ for line in lines:
+ # Read in exsperimental RDFs name and range
+ if line[0:3] == 'RDF':
+ name = line[4:50]
+ name = name.rstrip('\n')
+ elif line[0:1] == '@':
+ r = []
+ elif line[0:6] == 'ENDRDF':
+ RDFs.append(RDF(r = r, name = name))
+ elif line[0:5] == 'ENDPT':
+ pass
+ elif line[0:1] == '#':
+ pass
+ else:
+ exp_data = line[0:30]
+ exp_data = exp_data.split()
+ r.append(float(exp_data[0]))
+
+ except:
+ logger.error("rdf.dat could not be read please check format\n")
+ raise RuntimeError
+ except:
+ pass
+ for rdf in RDFs:
+ #Make list of atom pairs for RDF.Calc
+ RDF.Pairs(rdf)
#========================#
# Now run the simulation #
#========================#
@@ -1214,7 +1257,7 @@ def molecular_dynamics(self, nsteps, timestep, temperature=None, pressure=None,
volume / nanometers**3, density / (kilogram / meter**3)))
else:
if verbose: logger.info("%6d %9.3f %9.3f % 13.3f\n" % (iteration+1, state.getTime() / picoseconds,
- kinetic_temperature / kelvin, potential / kilojoules_per_mole))
+ kinetic_temperature / kelvin, potential / kilojoules_per_mole))
# Collect production data.
if verbose: logger.info("Production...\n")
if self.pbc:
@@ -1228,6 +1271,14 @@ def molecular_dynamics(self, nsteps, timestep, temperature=None, pressure=None,
for iteration in range(-1, isteps):
# Propagate dynamics.
if iteration >= 0: self.simulation.step(nsave)
+ ##Calculate RDFs
+ if self.pbc:
+ [a,b,c] = box_vectors#box size
+ side=a[0]*nanometers ** -1 #box lenght must be unitless for MDtraj
+ Positions = state.getPositions() *nanometers ** -1
+ traj = md.Trajectory(xyz=Positions, topology=None, time=None, unitcell_lengths=(side,side,side), unitcell_angles=(90,90,90))
+ for rdf in RDFs:
+ RDF.Calc(rdf, traj)
# Compute properties.
state = self.simulation.context.getState(getEnergy=True,getPositions=True,getVelocities=False,getForces=False)
kinetic = state.getKineticEnergy()/self.tdiv
@@ -1272,9 +1323,14 @@ def molecular_dynamics(self, nsteps, timestep, temperature=None, pressure=None,
Ecomps["Kinetic Energy"] = Kinetics
Ecomps["Temperature"] = Temps
Ecomps["Total Energy"] = Potentials + Kinetics
+
+ ##Return RDFs
+ RDF_data = []
+ for rdf in RDFs:
+ RDF_data.append(rdf.data)
# Initialized property dictionary.
prop_return = OrderedDict()
- prop_return.update({'Rhos': Rhos, 'Potentials': Potentials, 'Kinetics': Kinetics, 'Volumes': Volumes, 'Dips': Dips, 'Ecomps': Ecomps})
+ prop_return.update({'Rhos': Rhos, 'Potentials': Potentials, 'Kinetics': Kinetics, 'Volumes': Volumes, 'Dips': Dips, 'Ecomps': Ecomps, 'RDF_data': RDF_data})
return prop_return
def scale_box(self, x=1.0, y=1.0, z=1.0):
diff --git a/src/parser.py b/src/parser.py
index 6c0c3c580..48ff09742 100644
--- a/src/parser.py
+++ b/src/parser.py
@@ -230,6 +230,7 @@
"w_energy" : (1.0, 0, 'Weight of energy', 'Ab initio targets', 'liquid'),
"w_force" : (1.0, 0, 'Weight of atomistic forces', 'Ab initio targets', 'liquid'),
"w_surf_ten" : (0.0, 0, 'Weight of surface tension', 'Condensed phase property targets', 'liquid'),
+ "w_rdf" : (1.0, 0, 'Weight of RDF', 'Condensed phase property targets', 'liquid'),
"w_netforce" : (0.0, 0, 'Weight of net forces (condensed to molecules, residues, or charge groups)', 'Ab initio targets', 'abinitio'),
"w_torque" : (0.0, 0, 'Weight of torques (condensed to molecules, residues, or charge groups)', 'Ab initio targets', 'abinitio'),
"w_resp" : (0.0, -150, 'Weight of RESP', 'Ab initio targets with RESP (advanced usage)', 'abinitio'),
diff --git a/studies/RDF_test/forcefield/tip3p.xml b/studies/RDF_test/forcefield/tip3p.xml
new file mode 100644
index 000000000..3c716e20c
--- /dev/null
+++ b/studies/RDF_test/forcefield/tip3p.xml
@@ -0,0 +1,25 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
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+
+
diff --git a/studies/RDF_test/forcefield/tip4pfb.xml b/studies/RDF_test/forcefield/tip4pfb.xml
new file mode 100644
index 000000000..a40300fca
--- /dev/null
+++ b/studies/RDF_test/forcefield/tip4pfb.xml
@@ -0,0 +1,32 @@
+
+
+ Lee-Ping Wang, Todd J. Martinez and Vijay S. Pande. Building force fields - an automatic, systematic and reproducible approach. Journal of Physical Chemistry Letters, ASAP, 2014. DOI: 10.1021/jz500737m.
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/studies/RDF_test/targets/WATER/data.csv b/studies/RDF_test/targets/WATER/data.csv
new file mode 100644
index 000000000..e42d01133
--- /dev/null
+++ b/studies/RDF_test/targets/WATER/data.csv
@@ -0,0 +1,38 @@
+# This is documentation for the ForceBalance condensed phase reference data file,,,,,,,,,,,,,,,,,,,
+"# Lines beginning with octothorpe are comments, empty lines are ignored",,,,,,,,,,,,,,,,,,,
+"# A line can either be a comment, a global parameter, a single line with column headings, or a data line (after the column heading line)",,,,,,,,,,,,,,,,,,,
+# This file should be saved as .xlsx (to preserve formatting) but exported to .csv for ForceBalance to use.,,,,,,,,,,,,,,,,,,,
+,,,,,,,,,,,,,,,,,,,
+"# Global parameters are defined here; they have ""Global"" in the first column.",,,,,,,,,,,,,,,,,,,
+# rho_denom : least squares denominator for the density objective function,,,,,,,,,,,,,,,,,,,
+"# Note: w_rho, w_hvap etc. is set in the input file. This is because it's considered an adjustable option rather than a property of the data set.",,,,,,,,,,,,,,,,,,,
+# The overall prefactor for an observable is w_obs / obs_denom^2 ,,,,,,,,,,,,,,,,,,,
+,,,,,,,,,,,,,,,,,,,
+Global,rho_denom,40.000,,,,,,,,,,,,,,,,,
+Global,hvap_denom,2.000,,,,,,,,,,,,,,,,,
+Global,alpha_denom,1.000,,,,,,,,,,,,,,,,,
+Global,kappa_denom,10.000,,,,,,,,,,,,,,,,,
+Global,cp_denom,2.000,,,,,,,,,,,,,,,,,
+Global,eps0_denom,10.000,,,,,,,,,,,,,,,,,
+Global,rdf_denom,0.010,,,,,,,,,,,,,,,,,
+,,,,,,,,,,,,,,,,,,,
+"# Before entering the data, there must be one line with column headings.",,,,,,,,,,,,,,,,,,,
+# Allowed column headings are: (not case sensitive),,,,,,,,,,,,,,,,,,,
+# T : Temperature in Kelvin,,,,,,,,,,,,,,,,,,,
+# P : Pressure in specified unit (append atm or bar), default is atm,,,,,,,,,,,,,,,,,,
+# MBAR : Include this state in multistate Bennett acceptance ratio calculation (more extreme states are not included),,,,,,,,,,,,,,,,,,,
+# Rho : Density in kg m^-3,,,,,,,,,,,,,,,,,,,
+# Hvap : Enthalpy of vaporization in kJ/mol. Note: simulating liquid at 1 atm is an acceptable approximation for the vapor pressure.,,,,,,,,,,,,,,,,,,,
+# Alpha : Thermal expansion coefficient in 10^-4 K^-1.,,,,,,,,,,,,,,,,,,,
+# Kappa: Isothermal compressibility in 10^-6 bar^-1.,,,,,,,,,,,,,,,,,,,
+# Cp: Isobaric heat capacity in kJ/mol K^-1.,,,,,,,,,,,,,,,,,,,
+# Eps0: Static dielectric constant.,,,,,,,,,,,,,,,,,,,
+# Rho_wt : Weight to use for this phase point. Analogous for Hvap etc. If column is missing then all weights are 1.,,,,,,,,,,,,,,,,,,,
+# Cvib_intra : To be ADDED to the calculated enthalpy of vaporization ; energy difference due to intramolecular vibrational frequency shifts in going from gas to liquid,,,,,,,,,,,,,,,,,,,
+# Cvib_inter : To be ADDED to the calculated enthalpy of vaporization ; energy difference due to intermolecular vibrational frequency shifts in going from gas to liquid,,,,,,,,,,,,,,,,,,,
+# Cni : To be ADDED to the calculated enthalpy of vaporization ; accounts for the nonideality of the gas phase (more relevant close to critical point),,,,,,,,,,,,,,,,,,,
+# dEvib : To be ADDED to the calculated heat capacity. Note that these values are slightly different from the TIP4P-Ew paper for some reason.,,,,,,,,,,,,,,,,,,,
+,,,,,,,,,,,,,,,,,,,
+T,P,MBAR,Rho,Rho_wt,Hvap,Hvap_wt,rdf,rdf_wt
+298.15,1.0 atm,FALSE,997.045,1.0,43.989,1.0,0.0,1.0
+600,1.0 atm,FALSE,997.045,1.0,43.989,1.0,0.0,1.0
diff --git a/studies/RDF_test/targets/WATER/gas.pdb b/studies/RDF_test/targets/WATER/gas.pdb
new file mode 100644
index 000000000..e50eb486e
--- /dev/null
+++ b/studies/RDF_test/targets/WATER/gas.pdb
@@ -0,0 +1,8 @@
+HEADER Water Cubic Box (24.859 Ang, 512 TIP3P)
+COMPND
+SOURCE
+CRYST1 24.859 24.859 24.859 90.00 90.00 90.00 P 1 1
+HETATM 1 O HOH 1 -7.336 0.430 6.058
+HETATM 2 H1 HOH 1 -7.789 -0.296 5.586
+HETATM 3 H2 HOH 1 -6.850 -0.048 6.757
+END
diff --git a/studies/RDF_test/targets/WATER/liquid.pdb b/studies/RDF_test/targets/WATER/liquid.pdb
new file mode 100644
index 000000000..feddf94cd
--- /dev/null
+++ b/studies/RDF_test/targets/WATER/liquid.pdb
@@ -0,0 +1,2688 @@
+CRYST1 30.000 30.000 30.000 90.00 90.00 90.00 P 1 1
+ATOM 1 O HOH A 1 4.125 13.679 13.761 1.00 0.00
+ATOM 2 H1 HOH A 1 4.025 14.428 14.348 1.00 0.00
+ATOM 3 H2 HOH A 1 4.670 13.062 14.249 1.00 0.00
+ATOM 4 O HOH A 2 19.406 17.008 3.462 1.00 0.00
+ATOM 5 H1 HOH A 2 19.311 16.130 3.832 1.00 0.00
+ATOM 6 H2 HOH A 2 18.641 17.113 2.897 1.00 0.00
+ATOM 7 O HOH A 3 21.292 5.267 29.931 1.00 0.00
+ATOM 8 H1 HOH A 3 20.545 4.958 30.444 1.00 0.00
+ATOM 9 H2 HOH A 3 20.924 5.930 29.347 1.00 0.00
+ATOM 10 O HOH A 4 6.968 27.278 4.133 1.00 0.00
+ATOM 11 H1 HOH A 4 6.263 26.721 4.463 1.00 0.00
+ATOM 12 H2 HOH A 4 6.993 28.017 4.741 1.00 0.00
+ATOM 13 O HOH A 5 21.129 1.153 21.735 1.00 0.00
+ATOM 14 H1 HOH A 5 20.969 0.304 21.323 1.00 0.00
+ATOM 15 H2 HOH A 5 21.639 1.642 21.089 1.00 0.00
+ATOM 16 O HOH A 6 6.715 18.714 21.470 1.00 0.00
+ATOM 17 H1 HOH A 6 6.388 19.369 22.088 1.00 0.00
+ATOM 18 H2 HOH A 6 7.657 18.877 21.425 1.00 0.00
+ATOM 19 O HOH A 7 11.889 11.972 12.081 1.00 0.00
+ATOM 20 H1 HOH A 7 11.294 11.249 12.280 1.00 0.00
+ATOM 21 H2 HOH A 7 12.761 11.580 12.109 1.00 0.00
+ATOM 22 O HOH A 8 5.883 6.973 8.701 1.00 0.00
+ATOM 23 H1 HOH A 8 5.418 6.176 8.448 1.00 0.00
+ATOM 24 H2 HOH A 8 5.907 7.500 7.902 1.00 0.00
+ATOM 25 O HOH A 9 15.109 17.832 15.605 1.00 0.00
+ATOM 26 H1 HOH A 9 14.298 17.650 15.130 1.00 0.00
+ATOM 27 H2 HOH A 9 15.794 17.776 14.938 1.00 0.00
+ATOM 28 O HOH A 10 0.640 14.077 8.536 1.00 0.00
+ATOM 29 H1 HOH A 10 -0.183 14.397 8.164 1.00 0.00
+ATOM 30 H2 HOH A 10 0.913 13.376 7.945 1.00 0.00
+ATOM 31 O HOH A 11 18.860 18.617 9.284 1.00 0.00
+ATOM 32 H1 HOH A 11 18.473 18.176 10.041 1.00 0.00
+ATOM 33 H2 HOH A 11 18.153 19.160 8.936 1.00 0.00
+ATOM 34 O HOH A 12 9.068 8.686 17.826 1.00 0.00
+ATOM 35 H1 HOH A 12 8.462 8.253 18.428 1.00 0.00
+ATOM 36 H2 HOH A 12 9.398 7.980 17.270 1.00 0.00
+ATOM 37 O HOH A 13 11.230 11.352 5.704 1.00 0.00
+ATOM 38 H1 HOH A 13 10.646 11.802 6.314 1.00 0.00
+ATOM 39 H2 HOH A 13 11.683 10.701 6.240 1.00 0.00
+ATOM 40 O HOH A 14 17.471 15.231 17.908 1.00 0.00
+ATOM 41 H1 HOH A 14 17.952 15.148 18.732 1.00 0.00
+ATOM 42 H2 HOH A 14 18.136 15.112 17.230 1.00 0.00
+ATOM 43 O HOH A 15 22.084 9.508 6.336 1.00 0.00
+ATOM 44 H1 HOH A 15 21.995 9.742 5.412 1.00 0.00
+ATOM 45 H2 HOH A 15 22.743 10.115 6.674 1.00 0.00
+ATOM 46 O HOH A 16 5.619 13.690 8.950 1.00 0.00
+ATOM 47 H1 HOH A 16 5.769 13.721 9.895 1.00 0.00
+ATOM 48 H2 HOH A 16 4.758 14.090 8.830 1.00 0.00
+ATOM 49 O HOH A 17 29.312 18.964 15.202 1.00 0.00
+ATOM 50 H1 HOH A 17 29.652 19.537 15.890 1.00 0.00
+ATOM 51 H2 HOH A 17 29.902 19.102 14.461 1.00 0.00
+ATOM 52 O HOH A 18 2.537 7.167 28.847 1.00 0.00
+ATOM 53 H1 HOH A 18 3.278 7.579 29.293 1.00 0.00
+ATOM 54 H2 HOH A 18 2.867 6.964 27.972 1.00 0.00
+ATOM 55 O HOH A 19 12.935 25.556 14.198 1.00 0.00
+ATOM 56 H1 HOH A 19 13.868 25.364 14.109 1.00 0.00
+ATOM 57 H2 HOH A 19 12.528 25.125 13.447 1.00 0.00
+ATOM 58 O HOH A 20 28.041 5.567 5.549 1.00 0.00
+ATOM 59 H1 HOH A 20 27.101 5.687 5.413 1.00 0.00
+ATOM 60 H2 HOH A 20 28.220 4.683 5.230 1.00 0.00
+ATOM 61 O HOH A 21 18.367 21.363 0.681 1.00 0.00
+ATOM 62 H1 HOH A 21 17.713 22.053 0.567 1.00 0.00
+ATOM 63 H2 HOH A 21 18.283 20.821 -0.103 1.00 0.00
+ATOM 64 O HOH A 22 10.689 15.988 6.665 1.00 0.00
+ATOM 65 H1 HOH A 22 11.138 16.829 6.749 1.00 0.00
+ATOM 66 H2 HOH A 22 9.881 16.097 7.167 1.00 0.00
+ATOM 67 O HOH A 23 18.436 4.861 25.046 1.00 0.00
+ATOM 68 H1 HOH A 23 18.119 4.518 25.881 1.00 0.00
+ATOM 69 H2 HOH A 23 18.376 4.120 24.443 1.00 0.00
+ATOM 70 O HOH A 24 28.804 9.943 15.773 1.00 0.00
+ATOM 71 H1 HOH A 24 27.865 10.004 15.599 1.00 0.00
+ATOM 72 H2 HOH A 24 28.861 9.600 16.665 1.00 0.00
+ATOM 73 O HOH A 25 2.393 20.774 3.846 1.00 0.00
+ATOM 74 H1 HOH A 25 3.186 21.310 3.847 1.00 0.00
+ATOM 75 H2 HOH A 25 2.677 19.924 4.182 1.00 0.00
+ATOM 76 O HOH A 26 17.982 14.460 10.665 1.00 0.00
+ATOM 77 H1 HOH A 26 17.256 14.368 10.048 1.00 0.00
+ATOM 78 H2 HOH A 26 17.708 13.960 11.434 1.00 0.00
+ATOM 79 O HOH A 27 9.659 24.007 30.186 1.00 0.00
+ATOM 80 H1 HOH A 27 9.052 24.598 29.741 1.00 0.00
+ATOM 81 H2 HOH A 27 10.527 24.351 29.975 1.00 0.00
+ATOM 82 O HOH A 28 13.534 14.682 0.535 1.00 0.00
+ATOM 83 H1 HOH A 28 12.905 13.981 0.706 1.00 0.00
+ATOM 84 H2 HOH A 28 13.082 15.267 -0.073 1.00 0.00
+ATOM 85 O HOH A 29 16.937 22.032 13.367 1.00 0.00
+ATOM 86 H1 HOH A 29 17.282 22.908 13.198 1.00 0.00
+ATOM 87 H2 HOH A 29 17.667 21.444 13.173 1.00 0.00
+ATOM 88 O HOH A 30 4.436 28.790 26.234 1.00 0.00
+ATOM 89 H1 HOH A 30 4.902 28.113 25.743 1.00 0.00
+ATOM 90 H2 HOH A 30 3.788 29.131 25.617 1.00 0.00
+ATOM 91 O HOH A 31 11.764 23.122 8.543 1.00 0.00
+ATOM 92 H1 HOH A 31 11.694 23.886 7.972 1.00 0.00
+ATOM 93 H2 HOH A 31 12.080 22.422 7.971 1.00 0.00
+ATOM 94 O HOH A 32 14.535 26.053 1.891 1.00 0.00
+ATOM 95 H1 HOH A 32 15.159 26.047 1.165 1.00 0.00
+ATOM 96 H2 HOH A 32 14.976 25.568 2.589 1.00 0.00
+ATOM 97 O HOH A 33 1.593 7.872 5.138 1.00 0.00
+ATOM 98 H1 HOH A 33 1.917 7.084 4.703 1.00 0.00
+ATOM 99 H2 HOH A 33 2.379 8.298 5.481 1.00 0.00
+ATOM 100 O HOH A 34 4.382 1.699 16.638 1.00 0.00
+ATOM 101 H1 HOH A 34 3.451 1.836 16.464 1.00 0.00
+ATOM 102 H2 HOH A 34 4.772 1.575 15.773 1.00 0.00
+ATOM 103 O HOH A 35 16.982 14.385 28.385 1.00 0.00
+ATOM 104 H1 HOH A 35 17.824 13.987 28.606 1.00 0.00
+ATOM 105 H2 HOH A 35 17.145 14.850 27.564 1.00 0.00
+ATOM 106 O HOH A 36 11.023 2.185 18.146 1.00 0.00
+ATOM 107 H1 HOH A 36 10.761 3.106 18.139 1.00 0.00
+ATOM 108 H2 HOH A 36 11.696 2.132 18.824 1.00 0.00
+ATOM 109 O HOH A 37 15.159 0.684 8.872 1.00 0.00
+ATOM 110 H1 HOH A 37 14.769 1.432 8.420 1.00 0.00
+ATOM 111 H2 HOH A 37 15.094 -0.036 8.245 1.00 0.00
+ATOM 112 O HOH A 38 15.423 14.039 13.095 1.00 0.00
+ATOM 113 H1 HOH A 38 14.814 13.985 13.832 1.00 0.00
+ATOM 114 H2 HOH A 38 14.872 14.260 12.344 1.00 0.00
+ATOM 115 O HOH A 39 6.879 26.930 9.758 1.00 0.00
+ATOM 116 H1 HOH A 39 7.096 27.813 10.056 1.00 0.00
+ATOM 117 H2 HOH A 39 7.021 26.954 8.812 1.00 0.00
+ATOM 118 O HOH A 40 12.281 9.080 26.960 1.00 0.00
+ATOM 119 H1 HOH A 40 11.880 9.831 26.524 1.00 0.00
+ATOM 120 H2 HOH A 40 12.990 9.456 27.482 1.00 0.00
+ATOM 121 O HOH A 41 28.539 15.575 7.643 1.00 0.00
+ATOM 122 H1 HOH A 41 28.453 16.153 6.885 1.00 0.00
+ATOM 123 H2 HOH A 41 28.192 16.085 8.375 1.00 0.00
+ATOM 124 O HOH A 42 8.358 6.388 3.502 1.00 0.00
+ATOM 125 H1 HOH A 42 9.022 6.910 3.052 1.00 0.00
+ATOM 126 H2 HOH A 42 7.992 6.981 4.159 1.00 0.00
+ATOM 127 O HOH A 43 24.389 9.415 17.365 1.00 0.00
+ATOM 128 H1 HOH A 43 24.725 8.522 17.295 1.00 0.00
+ATOM 129 H2 HOH A 43 24.295 9.563 18.306 1.00 0.00
+ATOM 130 O HOH A 44 7.798 13.774 7.092 1.00 0.00
+ATOM 131 H1 HOH A 44 7.163 13.513 7.759 1.00 0.00
+ATOM 132 H2 HOH A 44 8.369 13.012 6.993 1.00 0.00
+ATOM 133 O HOH A 45 9.090 2.811 12.301 1.00 0.00
+ATOM 134 H1 HOH A 45 9.270 3.267 11.479 1.00 0.00
+ATOM 135 H2 HOH A 45 9.777 3.110 12.898 1.00 0.00
+ATOM 136 O HOH A 46 15.855 13.997 9.011 1.00 0.00
+ATOM 137 H1 HOH A 46 15.169 14.570 8.669 1.00 0.00
+ATOM 138 H2 HOH A 46 15.406 13.175 9.208 1.00 0.00
+ATOM 139 O HOH A 47 7.653 17.305 12.502 1.00 0.00
+ATOM 140 H1 HOH A 47 7.137 17.898 13.049 1.00 0.00
+ATOM 141 H2 HOH A 47 7.618 16.465 12.960 1.00 0.00
+ATOM 142 O HOH A 48 22.459 3.609 2.664 1.00 0.00
+ATOM 143 H1 HOH A 48 21.686 3.579 2.100 1.00 0.00
+ATOM 144 H2 HOH A 48 22.802 4.496 2.553 1.00 0.00
+ATOM 145 O HOH A 49 21.233 20.505 14.947 1.00 0.00
+ATOM 146 H1 HOH A 49 20.880 21.042 15.657 1.00 0.00
+ATOM 147 H2 HOH A 49 21.952 21.025 14.587 1.00 0.00
+ATOM 148 O HOH A 50 7.212 8.207 29.852 1.00 0.00
+ATOM 149 H1 HOH A 50 7.364 8.746 30.628 1.00 0.00
+ATOM 150 H2 HOH A 50 8.069 8.145 29.431 1.00 0.00
+ATOM 151 O HOH A 51 10.414 25.888 26.795 1.00 0.00
+ATOM 152 H1 HOH A 51 10.406 26.287 25.925 1.00 0.00
+ATOM 153 H2 HOH A 51 9.620 26.217 27.217 1.00 0.00
+ATOM 154 O HOH A 52 11.196 26.301 1.558 1.00 0.00
+ATOM 155 H1 HOH A 52 11.255 27.251 1.660 1.00 0.00
+ATOM 156 H2 HOH A 52 11.643 25.949 2.327 1.00 0.00
+ATOM 157 O HOH A 53 4.691 3.615 12.347 1.00 0.00
+ATOM 158 H1 HOH A 53 3.838 3.954 12.073 1.00 0.00
+ATOM 159 H2 HOH A 53 5.235 4.395 12.454 1.00 0.00
+ATOM 160 O HOH A 54 13.151 12.323 27.058 1.00 0.00
+ATOM 161 H1 HOH A 54 13.578 12.051 26.245 1.00 0.00
+ATOM 162 H2 HOH A 54 13.866 12.408 27.688 1.00 0.00
+ATOM 163 O HOH A 55 11.370 20.821 12.980 1.00 0.00
+ATOM 164 H1 HOH A 55 11.349 21.590 12.409 1.00 0.00
+ATOM 165 H2 HOH A 55 12.291 20.562 12.999 1.00 0.00
+ATOM 166 O HOH A 56 15.575 4.506 23.208 1.00 0.00
+ATOM 167 H1 HOH A 56 16.127 5.147 22.760 1.00 0.00
+ATOM 168 H2 HOH A 56 15.271 3.923 22.513 1.00 0.00
+ATOM 169 O HOH A 57 14.537 19.530 7.807 1.00 0.00
+ATOM 170 H1 HOH A 57 14.025 18.965 8.385 1.00 0.00
+ATOM 171 H2 HOH A 57 13.911 20.184 7.495 1.00 0.00
+ATOM 172 O HOH A 58 4.921 14.084 6.054 1.00 0.00
+ATOM 173 H1 HOH A 58 5.247 13.285 6.469 1.00 0.00
+ATOM 174 H2 HOH A 58 4.400 14.512 6.733 1.00 0.00
+ATOM 175 O HOH A 59 11.946 4.935 18.431 1.00 0.00
+ATOM 176 H1 HOH A 59 12.815 5.321 18.324 1.00 0.00
+ATOM 177 H2 HOH A 59 11.770 4.996 19.370 1.00 0.00
+ATOM 178 O HOH A 60 3.004 23.725 4.993 1.00 0.00
+ATOM 179 H1 HOH A 60 2.564 23.135 5.605 1.00 0.00
+ATOM 180 H2 HOH A 60 3.795 23.254 4.731 1.00 0.00
+ATOM 181 O HOH A 61 9.395 6.002 13.560 1.00 0.00
+ATOM 182 H1 HOH A 61 8.472 5.825 13.741 1.00 0.00
+ATOM 183 H2 HOH A 61 9.549 5.614 12.699 1.00 0.00
+ATOM 184 O HOH A 62 6.463 19.051 14.211 1.00 0.00
+ATOM 185 H1 HOH A 62 5.801 18.960 14.896 1.00 0.00
+ATOM 186 H2 HOH A 62 7.094 19.675 14.569 1.00 0.00
+ATOM 187 O HOH A 63 12.731 4.746 13.035 1.00 0.00
+ATOM 188 H1 HOH A 63 13.560 4.280 12.923 1.00 0.00
+ATOM 189 H2 HOH A 63 12.374 4.405 13.856 1.00 0.00
+ATOM 190 O HOH A 64 10.923 15.519 11.901 1.00 0.00
+ATOM 191 H1 HOH A 64 10.075 15.112 11.725 1.00 0.00
+ATOM 192 H2 HOH A 64 10.733 16.456 11.956 1.00 0.00
+ATOM 193 O HOH A 65 11.282 8.656 9.350 1.00 0.00
+ATOM 194 H1 HOH A 65 11.345 7.947 9.991 1.00 0.00
+ATOM 195 H2 HOH A 65 10.677 9.283 9.744 1.00 0.00
+ATOM 196 O HOH A 66 7.381 28.816 1.680 1.00 0.00
+ATOM 197 H1 HOH A 66 6.685 28.291 1.285 1.00 0.00
+ATOM 198 H2 HOH A 66 7.291 28.664 2.621 1.00 0.00
+ATOM 199 O HOH A 67 15.694 18.611 4.549 1.00 0.00
+ATOM 200 H1 HOH A 67 15.871 18.607 3.609 1.00 0.00
+ATOM 201 H2 HOH A 67 16.252 17.917 4.901 1.00 0.00
+ATOM 202 O HOH A 68 6.011 0.884 4.463 1.00 0.00
+ATOM 203 H1 HOH A 68 6.860 0.475 4.294 1.00 0.00
+ATOM 204 H2 HOH A 68 6.165 1.819 4.331 1.00 0.00
+ATOM 205 O HOH A 69 9.416 8.725 6.564 1.00 0.00
+ATOM 206 H1 HOH A 69 9.905 8.459 7.343 1.00 0.00
+ATOM 207 H2 HOH A 69 10.023 9.286 6.081 1.00 0.00
+ATOM 208 O HOH A 70 10.972 18.400 15.966 1.00 0.00
+ATOM 209 H1 HOH A 70 11.607 17.887 15.466 1.00 0.00
+ATOM 210 H2 HOH A 70 10.143 17.937 15.849 1.00 0.00
+ATOM 211 O HOH A 71 9.077 10.085 9.979 1.00 0.00
+ATOM 212 H1 HOH A 71 9.313 10.325 10.875 1.00 0.00
+ATOM 213 H2 HOH A 71 8.144 9.874 10.025 1.00 0.00
+ATOM 214 O HOH A 72 8.667 23.089 5.727 1.00 0.00
+ATOM 215 H1 HOH A 72 9.168 22.707 6.448 1.00 0.00
+ATOM 216 H2 HOH A 72 9.309 23.214 5.028 1.00 0.00
+ATOM 217 O HOH A 73 12.195 3.031 6.649 1.00 0.00
+ATOM 218 H1 HOH A 73 12.587 3.511 7.379 1.00 0.00
+ATOM 219 H2 HOH A 73 12.830 2.344 6.444 1.00 0.00
+ATOM 220 O HOH A 74 2.768 10.325 15.939 1.00 0.00
+ATOM 221 H1 HOH A 74 2.202 10.797 15.328 1.00 0.00
+ATOM 222 H2 HOH A 74 2.162 9.872 16.526 1.00 0.00
+ATOM 223 O HOH A 75 3.797 5.933 18.546 1.00 0.00
+ATOM 224 H1 HOH A 75 4.540 5.398 18.268 1.00 0.00
+ATOM 225 H2 HOH A 75 3.046 5.558 18.085 1.00 0.00
+ATOM 226 O HOH A 76 7.269 5.491 10.770 1.00 0.00
+ATOM 227 H1 HOH A 76 6.654 6.069 10.318 1.00 0.00
+ATOM 228 H2 HOH A 76 7.645 4.950 10.076 1.00 0.00
+ATOM 229 O HOH A 77 4.494 4.319 8.611 1.00 0.00
+ATOM 230 H1 HOH A 77 3.823 3.681 8.851 1.00 0.00
+ATOM 231 H2 HOH A 77 4.756 4.071 7.725 1.00 0.00
+ATOM 232 O HOH A 78 18.210 11.201 11.092 1.00 0.00
+ATOM 233 H1 HOH A 78 18.794 11.162 10.335 1.00 0.00
+ATOM 234 H2 HOH A 78 17.333 11.098 10.725 1.00 0.00
+ATOM 235 O HOH A 79 12.620 2.746 2.646 1.00 0.00
+ATOM 236 H1 HOH A 79 12.252 3.116 1.844 1.00 0.00
+ATOM 237 H2 HOH A 79 13.279 3.383 2.924 1.00 0.00
+ATOM 238 O HOH A 80 23.683 19.255 25.623 1.00 0.00
+ATOM 239 H1 HOH A 80 22.949 18.950 26.155 1.00 0.00
+ATOM 240 H2 HOH A 80 24.079 19.957 26.140 1.00 0.00
+ATOM 241 O HOH A 81 4.000 10.036 19.236 1.00 0.00
+ATOM 242 H1 HOH A 81 4.710 9.493 18.892 1.00 0.00
+ATOM 243 H2 HOH A 81 4.140 10.895 18.837 1.00 0.00
+ATOM 244 O HOH A 82 13.609 9.697 3.168 1.00 0.00
+ATOM 245 H1 HOH A 82 14.086 8.950 3.528 1.00 0.00
+ATOM 246 H2 HOH A 82 14.225 10.428 3.231 1.00 0.00
+ATOM 247 O HOH A 83 10.685 11.289 0.475 1.00 0.00
+ATOM 248 H1 HOH A 83 10.967 11.969 -0.137 1.00 0.00
+ATOM 249 H2 HOH A 83 10.598 11.743 1.314 1.00 0.00
+ATOM 250 O HOH A 84 6.202 28.790 7.392 1.00 0.00
+ATOM 251 H1 HOH A 84 5.627 29.326 7.937 1.00 0.00
+ATOM 252 H2 HOH A 84 6.943 29.361 7.189 1.00 0.00
+ATOM 253 O HOH A 85 15.643 6.616 8.987 1.00 0.00
+ATOM 254 H1 HOH A 85 15.624 6.616 9.944 1.00 0.00
+ATOM 255 H2 HOH A 85 16.545 6.850 8.766 1.00 0.00
+ATOM 256 O HOH A 86 16.167 20.332 9.841 1.00 0.00
+ATOM 257 H1 HOH A 86 15.901 20.108 8.950 1.00 0.00
+ATOM 258 H2 HOH A 86 15.799 19.635 10.384 1.00 0.00
+ATOM 259 O HOH A 87 18.841 19.693 13.689 1.00 0.00
+ATOM 260 H1 HOH A 87 19.657 19.812 14.174 1.00 0.00
+ATOM 261 H2 HOH A 87 19.047 19.975 12.798 1.00 0.00
+ATOM 262 O HOH A 88 7.361 14.952 14.106 1.00 0.00
+ATOM 263 H1 HOH A 88 6.745 14.665 14.780 1.00 0.00
+ATOM 264 H2 HOH A 88 7.716 14.139 13.745 1.00 0.00
+ATOM 265 O HOH A 89 22.163 11.985 8.694 1.00 0.00
+ATOM 266 H1 HOH A 89 22.207 12.936 8.602 1.00 0.00
+ATOM 267 H2 HOH A 89 22.822 11.653 8.084 1.00 0.00
+ATOM 268 O HOH A 90 1.580 1.841 12.379 1.00 0.00
+ATOM 269 H1 HOH A 90 1.674 1.402 11.534 1.00 0.00
+ATOM 270 H2 HOH A 90 1.785 2.758 12.198 1.00 0.00
+ATOM 271 O HOH A 91 9.802 13.567 20.702 1.00 0.00
+ATOM 272 H1 HOH A 91 9.916 12.617 20.690 1.00 0.00
+ATOM 273 H2 HOH A 91 10.229 13.870 19.900 1.00 0.00
+ATOM 274 O HOH A 92 5.882 11.138 28.353 1.00 0.00
+ATOM 275 H1 HOH A 92 6.689 11.213 28.861 1.00 0.00
+ATOM 276 H2 HOH A 92 5.200 10.980 29.006 1.00 0.00
+ATOM 277 O HOH A 93 12.635 13.150 14.334 1.00 0.00
+ATOM 278 H1 HOH A 93 12.267 13.342 13.471 1.00 0.00
+ATOM 279 H2 HOH A 93 12.986 12.263 14.253 1.00 0.00
+ATOM 280 O HOH A 94 10.147 8.548 2.946 1.00 0.00
+ATOM 281 H1 HOH A 94 10.804 8.609 2.253 1.00 0.00
+ATOM 282 H2 HOH A 94 10.598 8.857 3.732 1.00 0.00
+ATOM 283 O HOH A 95 4.711 15.424 23.128 1.00 0.00
+ATOM 284 H1 HOH A 95 4.568 15.904 22.312 1.00 0.00
+ATOM 285 H2 HOH A 95 4.975 16.095 23.757 1.00 0.00
+ATOM 286 O HOH A 96 2.919 16.459 14.363 1.00 0.00
+ATOM 287 H1 HOH A 96 3.532 17.109 14.705 1.00 0.00
+ATOM 288 H2 HOH A 96 2.249 16.379 15.042 1.00 0.00
+ATOM 289 O HOH A 97 9.977 1.625 9.166 1.00 0.00
+ATOM 290 H1 HOH A 97 10.890 1.788 8.929 1.00 0.00
+ATOM 291 H2 HOH A 97 10.020 1.259 10.049 1.00 0.00
+ATOM 292 O HOH A 98 12.520 9.396 7.044 1.00 0.00
+ATOM 293 H1 HOH A 98 12.928 8.960 6.295 1.00 0.00
+ATOM 294 H2 HOH A 98 12.622 8.777 7.767 1.00 0.00
+ATOM 295 O HOH A 99 20.686 14.559 10.858 1.00 0.00
+ATOM 296 H1 HOH A 99 20.474 14.976 11.693 1.00 0.00
+ATOM 297 H2 HOH A 99 19.835 14.360 10.467 1.00 0.00
+ATOM 298 O HOH A 100 18.255 10.817 27.597 1.00 0.00
+ATOM 299 H1 HOH A 100 17.944 10.877 26.694 1.00 0.00
+ATOM 300 H2 HOH A 100 19.203 10.931 27.533 1.00 0.00
+ATOM 301 O HOH A 101 5.070 12.202 18.145 1.00 0.00
+ATOM 302 H1 HOH A 101 5.836 11.720 17.833 1.00 0.00
+ATOM 303 H2 HOH A 101 4.693 12.590 17.355 1.00 0.00
+ATOM 304 O HOH A 102 4.474 6.995 21.095 1.00 0.00
+ATOM 305 H1 HOH A 102 4.380 6.721 20.182 1.00 0.00
+ATOM 306 H2 HOH A 102 4.464 7.951 21.061 1.00 0.00
+ATOM 307 O HOH A 103 16.803 8.841 21.913 1.00 0.00
+ATOM 308 H1 HOH A 103 16.130 8.267 21.547 1.00 0.00
+ATOM 309 H2 HOH A 103 17.388 8.252 22.389 1.00 0.00
+ATOM 310 O HOH A 104 17.338 1.319 17.372 1.00 0.00
+ATOM 311 H1 HOH A 104 17.150 2.169 17.770 1.00 0.00
+ATOM 312 H2 HOH A 104 16.596 0.768 17.620 1.00 0.00
+ATOM 313 O HOH A 105 4.361 24.653 13.133 1.00 0.00
+ATOM 314 H1 HOH A 105 5.186 25.085 12.910 1.00 0.00
+ATOM 315 H2 HOH A 105 3.878 25.304 13.641 1.00 0.00
+ATOM 316 O HOH A 106 6.090 14.862 11.443 1.00 0.00
+ATOM 317 H1 HOH A 106 5.471 15.381 10.930 1.00 0.00
+ATOM 318 H2 HOH A 106 6.000 15.196 12.336 1.00 0.00
+ATOM 319 O HOH A 107 13.445 16.177 8.504 1.00 0.00
+ATOM 320 H1 HOH A 107 13.383 15.945 7.578 1.00 0.00
+ATOM 321 H2 HOH A 107 12.784 16.858 8.626 1.00 0.00
+ATOM 322 O HOH A 108 8.506 4.142 8.612 1.00 0.00
+ATOM 323 H1 HOH A 108 8.867 4.458 7.784 1.00 0.00
+ATOM 324 H2 HOH A 108 8.985 3.332 8.789 1.00 0.00
+ATOM 325 O HOH A 109 9.226 29.962 19.554 1.00 0.00
+ATOM 326 H1 HOH A 109 9.125 29.323 18.849 1.00 0.00
+ATOM 327 H2 HOH A 109 9.777 30.649 19.178 1.00 0.00
+ATOM 328 O HOH A 110 5.902 26.177 15.784 1.00 0.00
+ATOM 329 H1 HOH A 110 4.981 26.405 15.659 1.00 0.00
+ATOM 330 H2 HOH A 110 6.260 26.131 14.898 1.00 0.00
+ATOM 331 O HOH A 111 4.176 8.044 6.558 1.00 0.00
+ATOM 332 H1 HOH A 111 3.604 8.335 7.268 1.00 0.00
+ATOM 333 H2 HOH A 111 4.327 8.830 6.033 1.00 0.00
+ATOM 334 O HOH A 112 20.935 8.126 17.853 1.00 0.00
+ATOM 335 H1 HOH A 112 20.494 8.444 18.641 1.00 0.00
+ATOM 336 H2 HOH A 112 21.300 8.913 17.448 1.00 0.00
+ATOM 337 O HOH A 113 3.551 29.199 14.388 1.00 0.00
+ATOM 338 H1 HOH A 113 3.457 28.735 13.556 1.00 0.00
+ATOM 339 H2 HOH A 113 4.082 29.967 14.176 1.00 0.00
+ATOM 340 O HOH A 114 7.650 15.593 0.561 1.00 0.00
+ATOM 341 H1 HOH A 114 8.142 14.910 1.016 1.00 0.00
+ATOM 342 H2 HOH A 114 8.154 16.393 0.711 1.00 0.00
+ATOM 343 O HOH A 115 9.776 2.888 5.641 1.00 0.00
+ATOM 344 H1 HOH A 115 10.625 2.739 6.059 1.00 0.00
+ATOM 345 H2 HOH A 115 9.804 2.359 4.844 1.00 0.00
+ATOM 346 O HOH A 116 9.030 16.403 15.610 1.00 0.00
+ATOM 347 H1 HOH A 116 8.733 16.014 16.432 1.00 0.00
+ATOM 348 H2 HOH A 116 8.407 16.085 14.956 1.00 0.00
+ATOM 349 O HOH A 117 24.949 10.713 22.434 1.00 0.00
+ATOM 350 H1 HOH A 117 24.410 10.144 22.983 1.00 0.00
+ATOM 351 H2 HOH A 117 24.352 11.403 22.143 1.00 0.00
+ATOM 352 O HOH A 118 12.996 6.083 20.905 1.00 0.00
+ATOM 353 H1 HOH A 118 13.271 6.997 20.834 1.00 0.00
+ATOM 354 H2 HOH A 118 13.459 5.753 21.675 1.00 0.00
+ATOM 355 O HOH A 119 13.996 10.023 29.096 1.00 0.00
+ATOM 356 H1 HOH A 119 14.723 9.463 29.368 1.00 0.00
+ATOM 357 H2 HOH A 119 14.358 10.558 28.389 1.00 0.00
+ATOM 358 O HOH A 120 15.011 7.121 28.048 1.00 0.00
+ATOM 359 H1 HOH A 120 15.236 7.046 28.975 1.00 0.00
+ATOM 360 H2 HOH A 120 14.154 6.701 27.974 1.00 0.00
+ATOM 361 O HOH A 121 19.780 17.025 6.793 1.00 0.00
+ATOM 362 H1 HOH A 121 19.630 17.800 6.253 1.00 0.00
+ATOM 363 H2 HOH A 121 19.134 17.093 7.496 1.00 0.00
+ATOM 364 O HOH A 122 24.931 15.324 9.587 1.00 0.00
+ATOM 365 H1 HOH A 122 25.320 14.591 10.065 1.00 0.00
+ATOM 366 H2 HOH A 122 25.332 15.285 8.719 1.00 0.00
+ATOM 367 O HOH A 123 5.746 11.554 12.286 1.00 0.00
+ATOM 368 H1 HOH A 123 5.514 11.773 13.189 1.00 0.00
+ATOM 369 H2 HOH A 123 6.589 11.984 12.145 1.00 0.00
+ATOM 370 O HOH A 124 29.075 2.372 13.580 1.00 0.00
+ATOM 371 H1 HOH A 124 29.194 2.727 14.461 1.00 0.00
+ATOM 372 H2 HOH A 124 29.964 2.231 13.255 1.00 0.00
+ATOM 373 O HOH A 125 15.351 7.866 13.570 1.00 0.00
+ATOM 374 H1 HOH A 125 15.510 7.146 12.960 1.00 0.00
+ATOM 375 H2 HOH A 125 16.224 8.132 13.859 1.00 0.00
+ATOM 376 O HOH A 126 13.946 27.751 11.205 1.00 0.00
+ATOM 377 H1 HOH A 126 13.616 27.641 12.097 1.00 0.00
+ATOM 378 H2 HOH A 126 13.217 28.147 10.727 1.00 0.00
+ATOM 379 O HOH A 127 1.204 17.816 29.449 1.00 0.00
+ATOM 380 H1 HOH A 127 1.909 18.102 30.029 1.00 0.00
+ATOM 381 H2 HOH A 127 1.651 17.374 28.728 1.00 0.00
+ATOM 382 O HOH A 128 2.480 13.437 11.517 1.00 0.00
+ATOM 383 H1 HOH A 128 2.971 13.322 12.331 1.00 0.00
+ATOM 384 H2 HOH A 128 2.397 14.386 11.420 1.00 0.00
+ATOM 385 O HOH A 129 4.085 10.976 10.191 1.00 0.00
+ATOM 386 H1 HOH A 129 3.362 11.587 10.328 1.00 0.00
+ATOM 387 H2 HOH A 129 4.691 11.156 10.911 1.00 0.00
+ATOM 388 O HOH A 130 2.474 2.273 9.486 1.00 0.00
+ATOM 389 H1 HOH A 130 1.925 3.011 9.219 1.00 0.00
+ATOM 390 H2 HOH A 130 1.886 1.518 9.467 1.00 0.00
+ATOM 391 O HOH A 131 3.024 16.094 11.596 1.00 0.00
+ATOM 392 H1 HOH A 131 2.979 16.164 12.550 1.00 0.00
+ATOM 393 H2 HOH A 131 3.113 16.998 11.293 1.00 0.00
+ATOM 394 O HOH A 132 12.578 14.195 16.741 1.00 0.00
+ATOM 395 H1 HOH A 132 12.692 13.749 15.901 1.00 0.00
+ATOM 396 H2 HOH A 132 13.397 14.673 16.872 1.00 0.00
+ATOM 397 O HOH A 133 15.715 12.067 28.025 1.00 0.00
+ATOM 398 H1 HOH A 133 16.552 11.607 28.098 1.00 0.00
+ATOM 399 H2 HOH A 133 15.917 12.971 28.267 1.00 0.00
+ATOM 400 O HOH A 134 9.499 15.935 3.874 1.00 0.00
+ATOM 401 H1 HOH A 134 9.770 15.803 4.783 1.00 0.00
+ATOM 402 H2 HOH A 134 9.910 16.761 3.619 1.00 0.00
+ATOM 403 O HOH A 135 8.049 18.288 17.270 1.00 0.00
+ATOM 404 H1 HOH A 135 7.817 17.581 17.872 1.00 0.00
+ATOM 405 H2 HOH A 135 8.246 17.845 16.445 1.00 0.00
+ATOM 406 O HOH A 136 8.024 1.055 14.063 1.00 0.00
+ATOM 407 H1 HOH A 136 8.191 1.808 13.496 1.00 0.00
+ATOM 408 H2 HOH A 136 8.589 1.198 14.824 1.00 0.00
+ATOM 409 O HOH A 137 12.334 23.443 4.032 1.00 0.00
+ATOM 410 H1 HOH A 137 11.575 22.927 3.761 1.00 0.00
+ATOM 411 H2 HOH A 137 13.079 23.010 3.616 1.00 0.00
+ATOM 412 O HOH A 138 3.860 28.271 6.110 1.00 0.00
+ATOM 413 H1 HOH A 138 3.537 29.126 5.825 1.00 0.00
+ATOM 414 H2 HOH A 138 4.744 28.443 6.432 1.00 0.00
+ATOM 415 O HOH A 139 2.127 22.135 17.860 1.00 0.00
+ATOM 416 H1 HOH A 139 2.846 21.813 17.318 1.00 0.00
+ATOM 417 H2 HOH A 139 2.311 23.067 17.975 1.00 0.00
+ATOM 418 O HOH A 140 18.995 8.351 5.969 1.00 0.00
+ATOM 419 H1 HOH A 140 19.913 8.382 6.240 1.00 0.00
+ATOM 420 H2 HOH A 140 18.849 7.439 5.720 1.00 0.00
+ATOM 421 O HOH A 141 5.807 16.082 4.312 1.00 0.00
+ATOM 422 H1 HOH A 141 6.599 15.646 3.998 1.00 0.00
+ATOM 423 H2 HOH A 141 5.622 15.665 5.154 1.00 0.00
+ATOM 424 O HOH A 142 15.639 11.655 3.723 1.00 0.00
+ATOM 425 H1 HOH A 142 16.459 11.178 3.846 1.00 0.00
+ATOM 426 H2 HOH A 142 15.468 12.063 4.573 1.00 0.00
+ATOM 427 O HOH A 143 13.625 15.062 11.256 1.00 0.00
+ATOM 428 H1 HOH A 143 12.840 15.374 11.706 1.00 0.00
+ATOM 429 H2 HOH A 143 13.505 15.335 10.347 1.00 0.00
+ATOM 430 O HOH A 144 6.739 10.413 16.912 1.00 0.00
+ATOM 431 H1 HOH A 144 7.675 10.216 16.874 1.00 0.00
+ATOM 432 H2 HOH A 144 6.335 9.602 17.221 1.00 0.00
+ATOM 433 O HOH A 145 9.106 19.734 22.100 1.00 0.00
+ATOM 434 H1 HOH A 145 9.871 19.400 21.630 1.00 0.00
+ATOM 435 H2 HOH A 145 9.351 20.624 22.355 1.00 0.00
+ATOM 436 O HOH A 146 8.892 20.420 1.599 1.00 0.00
+ATOM 437 H1 HOH A 146 8.287 19.782 1.977 1.00 0.00
+ATOM 438 H2 HOH A 146 8.776 21.206 2.133 1.00 0.00
+ATOM 439 O HOH A 147 13.448 0.568 5.125 1.00 0.00
+ATOM 440 H1 HOH A 147 14.265 0.547 5.622 1.00 0.00
+ATOM 441 H2 HOH A 147 13.722 0.514 4.209 1.00 0.00
+ATOM 442 O HOH A 148 8.135 17.326 9.684 1.00 0.00
+ATOM 443 H1 HOH A 148 8.116 18.244 9.411 1.00 0.00
+ATOM 444 H2 HOH A 148 8.001 17.355 10.631 1.00 0.00
+ATOM 445 O HOH A 149 11.865 8.875 0.818 1.00 0.00
+ATOM 446 H1 HOH A 149 11.477 9.706 0.546 1.00 0.00
+ATOM 447 H2 HOH A 149 12.809 9.030 0.792 1.00 0.00
+ATOM 448 O HOH A 150 14.059 20.710 19.865 1.00 0.00
+ATOM 449 H1 HOH A 150 13.186 20.524 20.209 1.00 0.00
+ATOM 450 H2 HOH A 150 14.118 20.185 19.066 1.00 0.00
+ATOM 451 O HOH A 151 8.786 14.831 10.512 1.00 0.00
+ATOM 452 H1 HOH A 151 7.903 14.676 10.849 1.00 0.00
+ATOM 453 H2 HOH A 151 8.734 15.690 10.092 1.00 0.00
+ATOM 454 O HOH A 152 25.780 15.581 15.595 1.00 0.00
+ATOM 455 H1 HOH A 152 26.599 15.456 15.116 1.00 0.00
+ATOM 456 H2 HOH A 152 25.835 14.968 16.328 1.00 0.00
+ATOM 457 O HOH A 153 14.736 5.034 6.736 1.00 0.00
+ATOM 458 H1 HOH A 153 15.292 4.258 6.667 1.00 0.00
+ATOM 459 H2 HOH A 153 15.272 5.673 7.206 1.00 0.00
+ATOM 460 O HOH A 154 14.745 18.378 28.842 1.00 0.00
+ATOM 461 H1 HOH A 154 15.028 19.253 28.573 1.00 0.00
+ATOM 462 H2 HOH A 154 15.265 18.187 29.622 1.00 0.00
+ATOM 463 O HOH A 155 14.806 15.497 16.861 1.00 0.00
+ATOM 464 H1 HOH A 155 14.917 16.305 16.360 1.00 0.00
+ATOM 465 H2 HOH A 155 15.677 15.310 17.211 1.00 0.00
+ATOM 466 O HOH A 156 7.732 13.256 26.768 1.00 0.00
+ATOM 467 H1 HOH A 156 7.504 12.739 27.541 1.00 0.00
+ATOM 468 H2 HOH A 156 8.430 13.839 27.065 1.00 0.00
+ATOM 469 O HOH A 157 18.810 18.649 29.542 1.00 0.00
+ATOM 470 H1 HOH A 157 19.178 17.767 29.491 1.00 0.00
+ATOM 471 H2 HOH A 157 19.502 19.218 29.205 1.00 0.00
+ATOM 472 O HOH A 158 27.457 12.485 12.651 1.00 0.00
+ATOM 473 H1 HOH A 158 26.972 11.665 12.738 1.00 0.00
+ATOM 474 H2 HOH A 158 28.320 12.221 12.332 1.00 0.00
+ATOM 475 O HOH A 159 19.808 10.957 8.819 1.00 0.00
+ATOM 476 H1 HOH A 159 20.711 11.266 8.741 1.00 0.00
+ATOM 477 H2 HOH A 159 19.293 11.593 8.322 1.00 0.00
+ATOM 478 O HOH A 160 13.680 12.044 8.311 1.00 0.00
+ATOM 479 H1 HOH A 160 12.962 12.451 8.797 1.00 0.00
+ATOM 480 H2 HOH A 160 13.395 11.141 8.174 1.00 0.00
+ATOM 481 O HOH A 161 4.436 -0.026 9.152 1.00 0.00
+ATOM 482 H1 HOH A 161 4.958 0.333 9.869 1.00 0.00
+ATOM 483 H2 HOH A 161 3.712 0.592 9.049 1.00 0.00
+ATOM 484 O HOH A 162 3.202 15.291 7.995 1.00 0.00
+ATOM 485 H1 HOH A 162 2.604 15.418 7.259 1.00 0.00
+ATOM 486 H2 HOH A 162 2.730 14.711 8.591 1.00 0.00
+ATOM 487 O HOH A 163 13.496 10.252 15.421 1.00 0.00
+ATOM 488 H1 HOH A 163 14.122 10.966 15.541 1.00 0.00
+ATOM 489 H2 HOH A 163 14.015 9.539 15.046 1.00 0.00
+ATOM 490 O HOH A 164 28.806 6.756 15.117 1.00 0.00
+ATOM 491 H1 HOH A 164 28.599 6.344 14.279 1.00 0.00
+ATOM 492 H2 HOH A 164 27.982 7.155 15.398 1.00 0.00
+ATOM 493 O HOH A 165 6.355 12.534 20.802 1.00 0.00
+ATOM 494 H1 HOH A 165 5.768 12.640 20.053 1.00 0.00
+ATOM 495 H2 HOH A 165 6.812 13.372 20.869 1.00 0.00
+ATOM 496 O HOH A 166 2.198 2.437 15.020 1.00 0.00
+ATOM 497 H1 HOH A 166 1.990 2.019 14.184 1.00 0.00
+ATOM 498 H2 HOH A 166 2.763 3.174 14.785 1.00 0.00
+ATOM 499 O HOH A 167 20.358 1.196 14.394 1.00 0.00
+ATOM 500 H1 HOH A 167 21.249 1.069 14.068 1.00 0.00
+ATOM 501 H2 HOH A 167 20.332 2.113 14.669 1.00 0.00
+ATOM 502 O HOH A 168 12.957 18.195 4.711 1.00 0.00
+ATOM 503 H1 HOH A 168 12.830 18.482 5.615 1.00 0.00
+ATOM 504 H2 HOH A 168 13.890 18.331 4.545 1.00 0.00
+ATOM 505 O HOH A 169 11.212 13.235 9.631 1.00 0.00
+ATOM 506 H1 HOH A 169 11.497 13.190 10.543 1.00 0.00
+ATOM 507 H2 HOH A 169 10.473 13.843 9.640 1.00 0.00
+ATOM 508 O HOH A 170 5.293 16.601 1.244 1.00 0.00
+ATOM 509 H1 HOH A 170 6.202 16.405 1.473 1.00 0.00
+ATOM 510 H2 HOH A 170 5.099 16.015 0.513 1.00 0.00
+ATOM 511 O HOH A 171 5.965 1.300 10.839 1.00 0.00
+ATOM 512 H1 HOH A 171 6.713 1.895 10.883 1.00 0.00
+ATOM 513 H2 HOH A 171 5.206 1.854 11.023 1.00 0.00
+ATOM 514 O HOH A 172 14.041 9.306 10.032 1.00 0.00
+ATOM 515 H1 HOH A 172 13.090 9.232 9.950 1.00 0.00
+ATOM 516 H2 HOH A 172 14.381 8.523 9.598 1.00 0.00
+ATOM 517 O HOH A 173 13.845 15.997 19.915 1.00 0.00
+ATOM 518 H1 HOH A 173 13.387 15.610 19.169 1.00 0.00
+ATOM 519 H2 HOH A 173 14.157 16.843 19.591 1.00 0.00
+ATOM 520 O HOH A 174 17.930 13.899 14.140 1.00 0.00
+ATOM 521 H1 HOH A 174 16.977 13.919 14.220 1.00 0.00
+ATOM 522 H2 HOH A 174 18.249 14.148 15.008 1.00 0.00
+ATOM 523 O HOH A 175 17.968 4.782 0.334 1.00 0.00
+ATOM 524 H1 HOH A 175 17.056 5.050 0.450 1.00 0.00
+ATOM 525 H2 HOH A 175 18.202 4.363 1.163 1.00 0.00
+ATOM 526 O HOH A 176 6.086 11.760 3.126 1.00 0.00
+ATOM 527 H1 HOH A 176 5.266 12.253 3.089 1.00 0.00
+ATOM 528 H2 HOH A 176 6.724 12.382 3.475 1.00 0.00
+ATOM 529 O HOH A 177 20.789 11.964 17.601 1.00 0.00
+ATOM 530 H1 HOH A 177 21.335 11.251 17.270 1.00 0.00
+ATOM 531 H2 HOH A 177 20.915 12.675 16.972 1.00 0.00
+ATOM 532 O HOH A 178 16.100 10.751 9.582 1.00 0.00
+ATOM 533 H1 HOH A 178 15.311 10.362 9.959 1.00 0.00
+ATOM 534 H2 HOH A 178 16.337 10.166 8.863 1.00 0.00
+ATOM 535 O HOH A 179 11.884 11.945 3.140 1.00 0.00
+ATOM 536 H1 HOH A 179 11.600 11.967 4.053 1.00 0.00
+ATOM 537 H2 HOH A 179 12.288 11.084 3.034 1.00 0.00
+ATOM 538 O HOH A 180 10.607 18.181 12.318 1.00 0.00
+ATOM 539 H1 HOH A 180 9.675 18.018 12.461 1.00 0.00
+ATOM 540 H2 HOH A 180 10.688 19.135 12.323 1.00 0.00
+ATOM 541 O HOH A 181 16.806 20.571 15.969 1.00 0.00
+ATOM 542 H1 HOH A 181 17.545 19.977 15.838 1.00 0.00
+ATOM 543 H2 HOH A 181 16.724 21.040 15.138 1.00 0.00
+ATOM 544 O HOH A 182 6.386 3.882 6.278 1.00 0.00
+ATOM 545 H1 HOH A 182 6.828 4.165 7.078 1.00 0.00
+ATOM 546 H2 HOH A 182 6.781 4.412 5.585 1.00 0.00
+ATOM 547 O HOH A 183 17.826 10.675 24.714 1.00 0.00
+ATOM 548 H1 HOH A 183 17.055 10.212 24.386 1.00 0.00
+ATOM 549 H2 HOH A 183 18.563 10.259 24.268 1.00 0.00
+ATOM 550 O HOH A 184 20.997 16.821 1.486 1.00 0.00
+ATOM 551 H1 HOH A 184 21.354 17.695 1.327 1.00 0.00
+ATOM 552 H2 HOH A 184 20.409 16.934 2.232 1.00 0.00
+ATOM 553 O HOH A 185 27.157 13.091 16.530 1.00 0.00
+ATOM 554 H1 HOH A 185 27.505 12.505 17.202 1.00 0.00
+ATOM 555 H2 HOH A 185 26.475 12.579 16.095 1.00 0.00
+ATOM 556 O HOH A 186 28.486 10.939 9.641 1.00 0.00
+ATOM 557 H1 HOH A 186 28.900 11.179 10.470 1.00 0.00
+ATOM 558 H2 HOH A 186 28.906 11.502 8.991 1.00 0.00
+ATOM 559 O HOH A 187 14.903 26.573 8.867 1.00 0.00
+ATOM 560 H1 HOH A 187 14.840 26.829 9.788 1.00 0.00
+ATOM 561 H2 HOH A 187 14.851 25.617 8.880 1.00 0.00
+ATOM 562 O HOH A 188 6.436 9.245 9.668 1.00 0.00
+ATOM 563 H1 HOH A 188 5.658 9.800 9.611 1.00 0.00
+ATOM 564 H2 HOH A 188 6.197 8.447 9.196 1.00 0.00
+ATOM 565 O HOH A 189 17.978 10.200 4.340 1.00 0.00
+ATOM 566 H1 HOH A 189 18.568 10.944 4.465 1.00 0.00
+ATOM 567 H2 HOH A 189 18.230 9.577 5.021 1.00 0.00
+ATOM 568 O HOH A 190 14.568 11.336 12.505 1.00 0.00
+ATOM 569 H1 HOH A 190 15.317 11.926 12.416 1.00 0.00
+ATOM 570 H2 HOH A 190 14.846 10.529 12.071 1.00 0.00
+ATOM 571 O HOH A 191 5.899 19.353 10.497 1.00 0.00
+ATOM 572 H1 HOH A 191 5.236 19.598 11.142 1.00 0.00
+ATOM 573 H2 HOH A 191 5.427 18.817 9.860 1.00 0.00
+ATOM 574 O HOH A 192 10.537 4.841 11.085 1.00 0.00
+ATOM 575 H1 HOH A 192 10.451 5.512 10.407 1.00 0.00
+ATOM 576 H2 HOH A 192 11.384 5.019 11.493 1.00 0.00
+ATOM 577 O HOH A 193 8.377 23.468 13.186 1.00 0.00
+ATOM 578 H1 HOH A 193 9.168 23.938 12.922 1.00 0.00
+ATOM 579 H2 HOH A 193 7.658 24.002 12.849 1.00 0.00
+ATOM 580 O HOH A 194 8.006 13.805 4.287 1.00 0.00
+ATOM 581 H1 HOH A 194 8.688 14.419 4.016 1.00 0.00
+ATOM 582 H2 HOH A 194 7.930 13.932 5.233 1.00 0.00
+ATOM 583 O HOH A 195 8.596 20.012 11.657 1.00 0.00
+ATOM 584 H1 HOH A 195 7.696 19.687 11.622 1.00 0.00
+ATOM 585 H2 HOH A 195 8.505 20.959 11.765 1.00 0.00
+ATOM 586 O HOH A 196 8.510 29.554 4.720 1.00 0.00
+ATOM 587 H1 HOH A 196 9.264 29.820 4.193 1.00 0.00
+ATOM 588 H2 HOH A 196 8.666 29.950 5.577 1.00 0.00
+ATOM 589 O HOH A 197 4.042 27.260 9.953 1.00 0.00
+ATOM 590 H1 HOH A 197 4.977 27.052 9.955 1.00 0.00
+ATOM 591 H2 HOH A 197 4.004 28.191 9.735 1.00 0.00
+ATOM 592 O HOH A 198 17.861 5.801 6.320 1.00 0.00
+ATOM 593 H1 HOH A 198 18.778 5.616 6.118 1.00 0.00
+ATOM 594 H2 HOH A 198 17.372 5.411 5.596 1.00 0.00
+ATOM 595 O HOH A 199 24.825 7.434 8.610 1.00 0.00
+ATOM 596 H1 HOH A 199 24.935 6.735 7.965 1.00 0.00
+ATOM 597 H2 HOH A 199 25.503 8.072 8.390 1.00 0.00
+ATOM 598 O HOH A 200 9.654 11.846 7.876 1.00 0.00
+ATOM 599 H1 HOH A 200 10.408 12.282 8.273 1.00 0.00
+ATOM 600 H2 HOH A 200 9.282 11.318 8.582 1.00 0.00
+ATOM 601 O HOH A 201 17.845 11.337 21.073 1.00 0.00
+ATOM 602 H1 HOH A 201 17.582 10.501 21.457 1.00 0.00
+ATOM 603 H2 HOH A 201 17.028 11.827 20.980 1.00 0.00
+ATOM 604 O HOH A 202 16.411 3.633 19.048 1.00 0.00
+ATOM 605 H1 HOH A 202 17.114 4.283 19.045 1.00 0.00
+ATOM 606 H2 HOH A 202 16.201 3.511 19.974 1.00 0.00
+ATOM 607 O HOH A 203 11.649 8.131 23.607 1.00 0.00
+ATOM 608 H1 HOH A 203 11.924 7.498 24.271 1.00 0.00
+ATOM 609 H2 HOH A 203 11.935 8.977 23.951 1.00 0.00
+ATOM 610 O HOH A 204 18.343 8.640 17.016 1.00 0.00
+ATOM 611 H1 HOH A 204 18.199 9.455 17.497 1.00 0.00
+ATOM 612 H2 HOH A 204 19.259 8.420 17.185 1.00 0.00
+ATOM 613 O HOH A 205 7.828 9.709 1.902 1.00 0.00
+ATOM 614 H1 HOH A 205 8.703 9.399 2.134 1.00 0.00
+ATOM 615 H2 HOH A 205 7.374 9.798 2.740 1.00 0.00
+ATOM 616 O HOH A 206 7.471 9.558 26.489 1.00 0.00
+ATOM 617 H1 HOH A 206 7.083 10.155 27.129 1.00 0.00
+ATOM 618 H2 HOH A 206 7.873 10.132 25.838 1.00 0.00
+ATOM 619 O HOH A 207 13.492 8.364 17.782 1.00 0.00
+ATOM 620 H1 HOH A 207 12.576 8.477 18.038 1.00 0.00
+ATOM 621 H2 HOH A 207 13.722 9.184 17.345 1.00 0.00
+ATOM 622 O HOH A 208 27.137 13.494 6.576 1.00 0.00
+ATOM 623 H1 HOH A 208 26.217 13.728 6.454 1.00 0.00
+ATOM 624 H2 HOH A 208 27.535 14.278 6.954 1.00 0.00
+ATOM 625 O HOH A 209 5.396 9.841 21.544 1.00 0.00
+ATOM 626 H1 HOH A 209 4.492 10.088 21.738 1.00 0.00
+ATOM 627 H2 HOH A 209 5.886 10.661 21.599 1.00 0.00
+ATOM 628 O HOH A 210 15.703 13.650 21.509 1.00 0.00
+ATOM 629 H1 HOH A 210 14.933 14.216 21.453 1.00 0.00
+ATOM 630 H2 HOH A 210 15.749 13.398 22.431 1.00 0.00
+ATOM 631 O HOH A 211 5.380 5.855 4.540 1.00 0.00
+ATOM 632 H1 HOH A 211 5.942 6.597 4.317 1.00 0.00
+ATOM 633 H2 HOH A 211 5.131 6.008 5.452 1.00 0.00
+ATOM 634 O HOH A 212 21.504 20.895 21.663 1.00 0.00
+ATOM 635 H1 HOH A 212 21.534 21.849 21.589 1.00 0.00
+ATOM 636 H2 HOH A 212 21.221 20.597 20.799 1.00 0.00
+ATOM 637 O HOH A 213 16.203 12.788 24.327 1.00 0.00
+ATOM 638 H1 HOH A 213 16.956 12.385 24.759 1.00 0.00
+ATOM 639 H2 HOH A 213 15.512 12.127 24.383 1.00 0.00
+ATOM 640 O HOH A 214 20.312 12.686 21.520 1.00 0.00
+ATOM 641 H1 HOH A 214 19.570 12.711 22.123 1.00 0.00
+ATOM 642 H2 HOH A 214 20.038 13.227 20.779 1.00 0.00
+ATOM 643 O HOH A 215 23.591 11.280 3.341 1.00 0.00
+ATOM 644 H1 HOH A 215 22.699 11.626 3.323 1.00 0.00
+ATOM 645 H2 HOH A 215 24.116 11.948 2.900 1.00 0.00
+ATOM 646 O HOH A 216 7.884 26.032 23.711 1.00 0.00
+ATOM 647 H1 HOH A 216 8.533 26.234 23.037 1.00 0.00
+ATOM 648 H2 HOH A 216 7.077 25.865 23.224 1.00 0.00
+ATOM 649 O HOH A 217 18.421 14.775 20.726 1.00 0.00
+ATOM 650 H1 HOH A 217 18.844 15.196 21.475 1.00 0.00
+ATOM 651 H2 HOH A 217 17.529 14.596 21.024 1.00 0.00
+ATOM 652 O HOH A 218 14.980 15.169 23.955 1.00 0.00
+ATOM 653 H1 HOH A 218 15.635 15.723 23.530 1.00 0.00
+ATOM 654 H2 HOH A 218 15.491 14.502 24.413 1.00 0.00
+ATOM 655 O HOH A 219 20.131 17.418 17.257 1.00 0.00
+ATOM 656 H1 HOH A 219 20.861 18.021 17.118 1.00 0.00
+ATOM 657 H2 HOH A 219 20.269 17.073 18.139 1.00 0.00
+ATOM 658 O HOH A 220 17.727 9.019 14.531 1.00 0.00
+ATOM 659 H1 HOH A 220 18.212 9.844 14.533 1.00 0.00
+ATOM 660 H2 HOH A 220 17.767 8.715 15.438 1.00 0.00
+ATOM 661 O HOH A 221 17.063 4.295 3.694 1.00 0.00
+ATOM 662 H1 HOH A 221 17.327 3.432 4.013 1.00 0.00
+ATOM 663 H2 HOH A 221 16.337 4.117 3.095 1.00 0.00
+ATOM 664 O HOH A 222 12.147 13.054 23.481 1.00 0.00
+ATOM 665 H1 HOH A 222 12.800 13.161 22.789 1.00 0.00
+ATOM 666 H2 HOH A 222 11.832 13.941 23.653 1.00 0.00
+ATOM 667 O HOH A 223 9.304 4.753 16.679 1.00 0.00
+ATOM 668 H1 HOH A 223 8.482 4.770 16.189 1.00 0.00
+ATOM 669 H2 HOH A 223 9.035 4.714 17.597 1.00 0.00
+ATOM 670 O HOH A 224 10.289 9.891 12.598 1.00 0.00
+ATOM 671 H1 HOH A 224 10.845 9.119 12.490 1.00 0.00
+ATOM 672 H2 HOH A 224 10.187 9.982 13.546 1.00 0.00
+ATOM 673 O HOH A 225 11.524 10.659 24.633 1.00 0.00
+ATOM 674 H1 HOH A 225 11.779 11.492 24.235 1.00 0.00
+ATOM 675 H2 HOH A 225 10.758 10.379 24.132 1.00 0.00
+ATOM 676 O HOH A 226 28.835 7.276 2.288 1.00 0.00
+ATOM 677 H1 HOH A 226 28.874 6.982 3.198 1.00 0.00
+ATOM 678 H2 HOH A 226 29.544 6.801 1.853 1.00 0.00
+ATOM 679 O HOH A 227 12.836 6.100 25.856 1.00 0.00
+ATOM 680 H1 HOH A 227 12.226 6.804 26.074 1.00 0.00
+ATOM 681 H2 HOH A 227 12.294 5.436 25.430 1.00 0.00
+ATOM 682 O HOH A 228 22.078 9.391 29.484 1.00 0.00
+ATOM 683 H1 HOH A 228 22.964 9.031 29.431 1.00 0.00
+ATOM 684 H2 HOH A 228 21.504 8.636 29.359 1.00 0.00
+ATOM 685 O HOH A 229 17.841 5.805 18.352 1.00 0.00
+ATOM 686 H1 HOH A 229 18.744 5.624 18.089 1.00 0.00
+ATOM 687 H2 HOH A 229 17.790 6.760 18.395 1.00 0.00
+ATOM 688 O HOH A 230 15.900 19.411 24.866 1.00 0.00
+ATOM 689 H1 HOH A 230 15.592 18.842 25.571 1.00 0.00
+ATOM 690 H2 HOH A 230 16.854 19.394 24.943 1.00 0.00
+ATOM 691 O HOH A 231 12.314 17.842 18.475 1.00 0.00
+ATOM 692 H1 HOH A 231 11.604 17.791 17.835 1.00 0.00
+ATOM 693 H2 HOH A 231 12.964 18.414 18.067 1.00 0.00
+ATOM 694 O HOH A 232 21.581 10.097 13.558 1.00 0.00
+ATOM 695 H1 HOH A 232 20.806 10.519 13.929 1.00 0.00
+ATOM 696 H2 HOH A 232 21.704 10.523 12.710 1.00 0.00
+ATOM 697 O HOH A 233 3.047 12.877 25.609 1.00 0.00
+ATOM 698 H1 HOH A 233 3.539 12.729 24.802 1.00 0.00
+ATOM 699 H2 HOH A 233 2.736 12.008 25.864 1.00 0.00
+ATOM 700 O HOH A 234 14.684 29.243 26.701 1.00 0.00
+ATOM 701 H1 HOH A 234 15.377 29.776 26.310 1.00 0.00
+ATOM 702 H2 HOH A 234 14.342 29.781 27.415 1.00 0.00
+ATOM 703 O HOH A 235 5.678 23.624 0.082 1.00 0.00
+ATOM 704 H1 HOH A 235 6.099 23.873 0.905 1.00 0.00
+ATOM 705 H2 HOH A 235 6.388 23.269 -0.452 1.00 0.00
+ATOM 706 O HOH A 236 3.032 18.272 1.433 1.00 0.00
+ATOM 707 H1 HOH A 236 3.161 19.220 1.462 1.00 0.00
+ATOM 708 H2 HOH A 236 3.877 17.923 1.152 1.00 0.00
+ATOM 709 O HOH A 237 5.668 8.179 18.252 1.00 0.00
+ATOM 710 H1 HOH A 237 6.267 7.883 18.938 1.00 0.00
+ATOM 711 H2 HOH A 237 5.193 7.390 17.992 1.00 0.00
+ATOM 712 O HOH A 238 5.915 6.268 23.176 1.00 0.00
+ATOM 713 H1 HOH A 238 5.868 5.312 23.161 1.00 0.00
+ATOM 714 H2 HOH A 238 5.262 6.551 22.537 1.00 0.00
+ATOM 715 O HOH A 239 3.559 12.786 3.275 1.00 0.00
+ATOM 716 H1 HOH A 239 2.726 12.418 3.572 1.00 0.00
+ATOM 717 H2 HOH A 239 3.466 13.729 3.411 1.00 0.00
+ATOM 718 O HOH A 240 12.084 2.292 25.655 1.00 0.00
+ATOM 719 H1 HOH A 240 11.899 2.346 26.592 1.00 0.00
+ATOM 720 H2 HOH A 240 11.679 3.076 25.284 1.00 0.00
+ATOM 721 O HOH A 241 3.477 9.607 27.147 1.00 0.00
+ATOM 722 H1 HOH A 241 3.713 8.721 26.873 1.00 0.00
+ATOM 723 H2 HOH A 241 4.102 9.819 27.840 1.00 0.00
+ATOM 724 O HOH A 242 20.120 3.841 15.027 1.00 0.00
+ATOM 725 H1 HOH A 242 20.612 4.505 14.544 1.00 0.00
+ATOM 726 H2 HOH A 242 19.268 3.810 14.592 1.00 0.00
+ATOM 727 O HOH A 243 9.154 29.693 22.504 1.00 0.00
+ATOM 728 H1 HOH A 243 9.939 30.238 22.554 1.00 0.00
+ATOM 729 H2 HOH A 243 9.172 29.326 21.620 1.00 0.00
+ATOM 730 O HOH A 244 10.294 16.926 26.236 1.00 0.00
+ATOM 731 H1 HOH A 244 10.617 16.388 25.512 1.00 0.00
+ATOM 732 H2 HOH A 244 10.539 17.820 25.998 1.00 0.00
+ATOM 733 O HOH A 245 5.700 6.565 27.965 1.00 0.00
+ATOM 734 H1 HOH A 245 6.277 6.788 27.235 1.00 0.00
+ATOM 735 H2 HOH A 245 6.234 6.711 28.746 1.00 0.00
+ATOM 736 O HOH A 246 9.027 10.104 23.403 1.00 0.00
+ATOM 737 H1 HOH A 246 8.369 10.697 23.766 1.00 0.00
+ATOM 738 H2 HOH A 246 8.541 9.308 23.187 1.00 0.00
+ATOM 739 O HOH A 247 2.640 9.192 12.655 1.00 0.00
+ATOM 740 H1 HOH A 247 2.129 9.813 13.173 1.00 0.00
+ATOM 741 H2 HOH A 247 1.988 8.611 12.265 1.00 0.00
+ATOM 742 O HOH A 248 10.124 1.767 3.412 1.00 0.00
+ATOM 743 H1 HOH A 248 9.574 1.838 2.631 1.00 0.00
+ATOM 744 H2 HOH A 248 10.978 2.098 3.134 1.00 0.00
+ATOM 745 O HOH A 249 15.561 25.554 26.286 1.00 0.00
+ATOM 746 H1 HOH A 249 14.826 25.001 26.022 1.00 0.00
+ATOM 747 H2 HOH A 249 16.094 25.638 25.495 1.00 0.00
+ATOM 748 O HOH A 250 7.159 7.144 25.541 1.00 0.00
+ATOM 749 H1 HOH A 250 6.678 7.030 24.722 1.00 0.00
+ATOM 750 H2 HOH A 250 7.278 8.090 25.620 1.00 0.00
+ATOM 751 O HOH A 251 14.315 10.824 25.000 1.00 0.00
+ATOM 752 H1 HOH A 251 13.477 10.690 24.558 1.00 0.00
+ATOM 753 H2 HOH A 251 14.614 9.942 25.220 1.00 0.00
+ATOM 754 O HOH A 252 24.772 6.074 17.146 1.00 0.00
+ATOM 755 H1 HOH A 252 23.833 6.034 16.964 1.00 0.00
+ATOM 756 H2 HOH A 252 25.186 5.745 16.348 1.00 0.00
+ATOM 757 O HOH A 253 5.161 11.473 15.118 1.00 0.00
+ATOM 758 H1 HOH A 253 4.397 11.053 15.512 1.00 0.00
+ATOM 759 H2 HOH A 253 5.911 11.027 15.513 1.00 0.00
+ATOM 760 O HOH A 254 16.309 17.850 18.650 1.00 0.00
+ATOM 761 H1 HOH A 254 16.474 18.538 18.004 1.00 0.00
+ATOM 762 H2 HOH A 254 16.671 17.058 18.254 1.00 0.00
+ATOM 763 O HOH A 255 11.427 1.418 22.364 1.00 0.00
+ATOM 764 H1 HOH A 255 11.802 1.299 23.237 1.00 0.00
+ATOM 765 H2 HOH A 255 12.177 1.624 21.806 1.00 0.00
+ATOM 766 O HOH A 256 4.378 2.039 22.592 1.00 0.00
+ATOM 767 H1 HOH A 256 5.049 2.591 22.995 1.00 0.00
+ATOM 768 H2 HOH A 256 3.758 2.658 22.208 1.00 0.00
+ATOM 769 O HOH A 257 7.806 16.548 7.064 1.00 0.00
+ATOM 770 H1 HOH A 257 7.619 15.618 7.189 1.00 0.00
+ATOM 771 H2 HOH A 257 7.837 16.909 7.950 1.00 0.00
+ATOM 772 O HOH A 258 9.550 14.849 27.991 1.00 0.00
+ATOM 773 H1 HOH A 258 9.973 15.614 27.600 1.00 0.00
+ATOM 774 H2 HOH A 258 9.064 15.199 28.738 1.00 0.00
+ATOM 775 O HOH A 259 1.779 0.630 28.936 1.00 0.00
+ATOM 776 H1 HOH A 259 2.579 1.076 29.214 1.00 0.00
+ATOM 777 H2 HOH A 259 1.112 1.317 28.928 1.00 0.00
+ATOM 778 O HOH A 260 12.735 12.218 18.958 1.00 0.00
+ATOM 779 H1 HOH A 260 12.233 11.428 18.761 1.00 0.00
+ATOM 780 H2 HOH A 260 12.656 12.755 18.169 1.00 0.00
+ATOM 781 O HOH A 261 3.043 27.960 28.570 1.00 0.00
+ATOM 782 H1 HOH A 261 3.270 27.766 27.660 1.00 0.00
+ATOM 783 H2 HOH A 261 2.909 28.907 28.587 1.00 0.00
+ATOM 784 O HOH A 262 8.827 19.283 28.873 1.00 0.00
+ATOM 785 H1 HOH A 262 9.064 18.769 29.645 1.00 0.00
+ATOM 786 H2 HOH A 262 8.232 19.955 29.205 1.00 0.00
+ATOM 787 O HOH A 263 10.816 4.514 24.706 1.00 0.00
+ATOM 788 H1 HOH A 263 9.917 4.577 25.029 1.00 0.00
+ATOM 789 H2 HOH A 263 10.726 4.468 23.754 1.00 0.00
+ATOM 790 O HOH A 264 8.163 11.412 29.517 1.00 0.00
+ATOM 791 H1 HOH A 264 9.111 11.542 29.525 1.00 0.00
+ATOM 792 H2 HOH A 264 7.994 10.826 30.255 1.00 0.00
+ATOM 793 O HOH A 265 7.415 8.251 22.539 1.00 0.00
+ATOM 794 H1 HOH A 265 7.008 7.393 22.657 1.00 0.00
+ATOM 795 H2 HOH A 265 6.902 8.667 21.846 1.00 0.00
+ATOM 796 O HOH A 266 5.963 2.490 29.652 1.00 0.00
+ATOM 797 H1 HOH A 266 5.407 2.418 30.427 1.00 0.00
+ATOM 798 H2 HOH A 266 5.479 2.032 28.965 1.00 0.00
+ATOM 799 O HOH A 267 28.938 -0.091 27.368 1.00 0.00
+ATOM 800 H1 HOH A 267 29.308 0.653 27.843 1.00 0.00
+ATOM 801 H2 HOH A 267 29.463 -0.152 26.570 1.00 0.00
+ATOM 802 O HOH A 268 18.831 3.535 22.350 1.00 0.00
+ATOM 803 H1 HOH A 268 18.863 2.621 22.634 1.00 0.00
+ATOM 804 H2 HOH A 268 19.341 3.552 21.540 1.00 0.00
+ATOM 805 O HOH A 269 13.038 14.406 3.241 1.00 0.00
+ATOM 806 H1 HOH A 269 13.434 14.681 2.415 1.00 0.00
+ATOM 807 H2 HOH A 269 12.606 13.577 3.036 1.00 0.00
+ATOM 808 O HOH A 270 14.662 1.648 24.328 1.00 0.00
+ATOM 809 H1 HOH A 270 15.303 1.555 25.033 1.00 0.00
+ATOM 810 H2 HOH A 270 13.895 2.034 24.751 1.00 0.00
+ATOM 811 O HOH A 271 9.224 10.836 20.801 1.00 0.00
+ATOM 812 H1 HOH A 271 8.300 10.993 20.607 1.00 0.00
+ATOM 813 H2 HOH A 271 9.232 10.548 21.714 1.00 0.00
+ATOM 814 O HOH A 272 8.193 17.157 23.590 1.00 0.00
+ATOM 815 H1 HOH A 272 9.073 17.072 23.956 1.00 0.00
+ATOM 816 H2 HOH A 272 7.979 18.085 23.691 1.00 0.00
+ATOM 817 O HOH A 273 7.215 8.010 5.386 1.00 0.00
+ATOM 818 H1 HOH A 273 6.646 8.762 5.551 1.00 0.00
+ATOM 819 H2 HOH A 273 7.973 8.153 5.952 1.00 0.00
+ATOM 820 O HOH A 274 30.120 8.169 11.422 1.00 0.00
+ATOM 821 H1 HOH A 274 30.197 7.255 11.147 1.00 0.00
+ATOM 822 H2 HOH A 274 29.298 8.468 11.034 1.00 0.00
+ATOM 823 O HOH A 275 21.069 9.644 2.014 1.00 0.00
+ATOM 824 H1 HOH A 275 21.537 9.021 2.569 1.00 0.00
+ATOM 825 H2 HOH A 275 21.549 9.635 1.185 1.00 0.00
+ATOM 826 O HOH A 276 4.899 18.857 6.491 1.00 0.00
+ATOM 827 H1 HOH A 276 5.296 19.702 6.704 1.00 0.00
+ATOM 828 H2 HOH A 276 5.413 18.530 5.753 1.00 0.00
+ATOM 829 O HOH A 277 0.882 29.137 1.217 1.00 0.00
+ATOM 830 H1 HOH A 277 1.182 29.649 0.466 1.00 0.00
+ATOM 831 H2 HOH A 277 1.042 28.227 0.967 1.00 0.00
+ATOM 832 O HOH A 278 6.913 4.574 15.471 1.00 0.00
+ATOM 833 H1 HOH A 278 6.431 5.126 14.856 1.00 0.00
+ATOM 834 H2 HOH A 278 6.286 4.389 16.170 1.00 0.00
+ATOM 835 O HOH A 279 15.255 8.283 25.333 1.00 0.00
+ATOM 836 H1 HOH A 279 14.541 7.650 25.404 1.00 0.00
+ATOM 837 H2 HOH A 279 15.726 8.208 26.163 1.00 0.00
+ATOM 838 O HOH A 280 16.156 16.839 6.913 1.00 0.00
+ATOM 839 H1 HOH A 280 15.451 16.545 6.335 1.00 0.00
+ATOM 840 H2 HOH A 280 15.714 17.081 7.727 1.00 0.00
+ATOM 841 O HOH A 281 1.621 9.665 25.206 1.00 0.00
+ATOM 842 H1 HOH A 281 2.330 9.541 25.837 1.00 0.00
+ATOM 843 H2 HOH A 281 2.057 9.972 24.412 1.00 0.00
+ATOM 844 O HOH A 282 15.447 0.165 13.229 1.00 0.00
+ATOM 845 H1 HOH A 282 16.112 -0.485 13.458 1.00 0.00
+ATOM 846 H2 HOH A 282 15.592 0.884 13.843 1.00 0.00
+ATOM 847 O HOH A 283 24.031 19.384 21.410 1.00 0.00
+ATOM 848 H1 HOH A 283 24.289 18.500 21.672 1.00 0.00
+ATOM 849 H2 HOH A 283 23.176 19.516 21.821 1.00 0.00
+ATOM 850 O HOH A 284 14.400 18.199 10.740 1.00 0.00
+ATOM 851 H1 HOH A 284 14.375 18.147 11.695 1.00 0.00
+ATOM 852 H2 HOH A 284 14.291 17.293 10.448 1.00 0.00
+ATOM 853 O HOH A 285 5.119 4.010 26.873 1.00 0.00
+ATOM 854 H1 HOH A 285 4.191 4.145 26.682 1.00 0.00
+ATOM 855 H2 HOH A 285 5.353 4.734 27.453 1.00 0.00
+ATOM 856 O HOH A 286 4.572 12.765 23.345 1.00 0.00
+ATOM 857 H1 HOH A 286 4.531 13.711 23.487 1.00 0.00
+ATOM 858 H2 HOH A 286 4.888 12.672 22.446 1.00 0.00
+ATOM 859 O HOH A 287 21.546 2.283 24.306 1.00 0.00
+ATOM 860 H1 HOH A 287 21.199 2.120 23.429 1.00 0.00
+ATOM 861 H2 HOH A 287 21.447 1.448 24.763 1.00 0.00
+ATOM 862 O HOH A 288 14.637 23.147 10.166 1.00 0.00
+ATOM 863 H1 HOH A 288 14.825 23.612 9.350 1.00 0.00
+ATOM 864 H2 HOH A 288 14.760 22.223 9.949 1.00 0.00
+ATOM 865 O HOH A 289 15.320 12.059 16.334 1.00 0.00
+ATOM 866 H1 HOH A 289 14.939 12.817 16.778 1.00 0.00
+ATOM 867 H2 HOH A 289 16.177 11.946 16.745 1.00 0.00
+ATOM 868 O HOH A 290 22.297 17.815 23.808 1.00 0.00
+ATOM 869 H1 HOH A 290 22.187 17.030 24.345 1.00 0.00
+ATOM 870 H2 HOH A 290 22.720 18.446 24.389 1.00 0.00
+ATOM 871 O HOH A 291 9.720 17.268 0.644 1.00 0.00
+ATOM 872 H1 HOH A 291 10.485 16.893 0.208 1.00 0.00
+ATOM 873 H2 HOH A 291 10.082 17.765 1.378 1.00 0.00
+ATOM 874 O HOH A 292 9.647 27.831 24.972 1.00 0.00
+ATOM 875 H1 HOH A 292 9.461 27.581 24.067 1.00 0.00
+ATOM 876 H2 HOH A 292 10.394 28.426 24.908 1.00 0.00
+ATOM 877 O HOH A 293 7.215 11.819 24.394 1.00 0.00
+ATOM 878 H1 HOH A 293 6.374 12.140 24.066 1.00 0.00
+ATOM 879 H2 HOH A 293 7.564 12.545 24.910 1.00 0.00
+ATOM 880 O HOH A 294 0.171 8.812 20.371 1.00 0.00
+ATOM 881 H1 HOH A 294 -0.113 8.009 20.807 1.00 0.00
+ATOM 882 H2 HOH A 294 -0.015 9.507 21.002 1.00 0.00
+ATOM 883 O HOH A 295 11.369 9.934 18.755 1.00 0.00
+ATOM 884 H1 HOH A 295 10.755 9.276 18.430 1.00 0.00
+ATOM 885 H2 HOH A 295 11.217 9.959 19.700 1.00 0.00
+ATOM 886 O HOH A 296 14.391 20.939 1.051 1.00 0.00
+ATOM 887 H1 HOH A 296 13.521 21.224 0.772 1.00 0.00
+ATOM 888 H2 HOH A 296 14.853 20.745 0.236 1.00 0.00
+ATOM 889 O HOH A 297 10.781 9.971 15.355 1.00 0.00
+ATOM 890 H1 HOH A 297 11.714 10.164 15.261 1.00 0.00
+ATOM 891 H2 HOH A 297 10.751 9.193 15.911 1.00 0.00
+ATOM 892 O HOH A 298 3.561 7.195 26.044 1.00 0.00
+ATOM 893 H1 HOH A 298 4.361 6.676 26.128 1.00 0.00
+ATOM 894 H2 HOH A 298 3.415 7.259 25.100 1.00 0.00
+ATOM 895 O HOH A 299 19.832 15.753 13.087 1.00 0.00
+ATOM 896 H1 HOH A 299 20.591 15.705 13.668 1.00 0.00
+ATOM 897 H2 HOH A 299 19.298 14.995 13.326 1.00 0.00
+ATOM 898 O HOH A 300 0.995 14.184 29.639 1.00 0.00
+ATOM 899 H1 HOH A 300 1.543 14.948 29.457 1.00 0.00
+ATOM 900 H2 HOH A 300 0.953 14.141 30.594 1.00 0.00
+ATOM 901 O HOH A 301 11.350 13.198 28.884 1.00 0.00
+ATOM 902 H1 HOH A 301 10.710 13.745 28.429 1.00 0.00
+ATOM 903 H2 HOH A 301 11.908 12.851 28.188 1.00 0.00
+ATOM 904 O HOH A 302 28.437 1.321 17.772 1.00 0.00
+ATOM 905 H1 HOH A 302 28.380 0.397 18.016 1.00 0.00
+ATOM 906 H2 HOH A 302 28.383 1.792 18.604 1.00 0.00
+ATOM 907 O HOH A 303 16.967 16.618 22.630 1.00 0.00
+ATOM 908 H1 HOH A 303 16.811 17.541 22.831 1.00 0.00
+ATOM 909 H2 HOH A 303 17.867 16.592 22.306 1.00 0.00
+ATOM 910 O HOH A 304 26.934 11.912 1.861 1.00 0.00
+ATOM 911 H1 HOH A 304 26.925 12.487 2.627 1.00 0.00
+ATOM 912 H2 HOH A 304 27.638 11.288 2.036 1.00 0.00
+ATOM 913 O HOH A 305 15.838 3.315 1.493 1.00 0.00
+ATOM 914 H1 HOH A 305 16.397 2.539 1.455 1.00 0.00
+ATOM 915 H2 HOH A 305 15.493 3.406 0.605 1.00 0.00
+ATOM 916 O HOH A 306 0.879 3.422 23.960 1.00 0.00
+ATOM 917 H1 HOH A 306 0.560 2.545 23.749 1.00 0.00
+ATOM 918 H2 HOH A 306 1.642 3.543 23.394 1.00 0.00
+ATOM 919 O HOH A 307 13.897 19.724 17.250 1.00 0.00
+ATOM 920 H1 HOH A 307 13.824 20.529 16.737 1.00 0.00
+ATOM 921 H2 HOH A 307 14.709 19.318 16.945 1.00 0.00
+ATOM 922 O HOH A 308 10.523 7.182 15.927 1.00 0.00
+ATOM 923 H1 HOH A 308 10.548 6.328 16.359 1.00 0.00
+ATOM 924 H2 HOH A 308 10.145 7.004 15.066 1.00 0.00
+ATOM 925 O HOH A 309 15.915 27.649 20.930 1.00 0.00
+ATOM 926 H1 HOH A 309 15.465 26.951 20.454 1.00 0.00
+ATOM 927 H2 HOH A 309 15.302 27.903 21.619 1.00 0.00
+ATOM 928 O HOH A 310 15.562 4.193 26.115 1.00 0.00
+ATOM 929 H1 HOH A 310 14.867 4.851 26.126 1.00 0.00
+ATOM 930 H2 HOH A 310 15.795 4.105 25.191 1.00 0.00
+ATOM 931 O HOH A 311 17.641 30.078 22.651 1.00 0.00
+ATOM 932 H1 HOH A 311 17.432 29.378 22.033 1.00 0.00
+ATOM 933 H2 HOH A 311 17.312 29.761 23.492 1.00 0.00
+ATOM 934 O HOH A 312 9.382 8.088 28.257 1.00 0.00
+ATOM 935 H1 HOH A 312 8.806 8.181 27.498 1.00 0.00
+ATOM 936 H2 HOH A 312 10.191 8.530 28.000 1.00 0.00
+ATOM 937 O HOH A 313 7.951 7.101 19.736 1.00 0.00
+ATOM 938 H1 HOH A 313 7.928 6.145 19.709 1.00 0.00
+ATOM 939 H2 HOH A 313 8.791 7.310 20.146 1.00 0.00
+ATOM 940 O HOH A 314 16.903 29.948 5.678 1.00 0.00
+ATOM 941 H1 HOH A 314 16.754 29.213 6.274 1.00 0.00
+ATOM 942 H2 HOH A 314 16.620 29.624 4.823 1.00 0.00
+ATOM 943 O HOH A 315 9.834 27.233 5.401 1.00 0.00
+ATOM 944 H1 HOH A 315 8.937 27.451 5.147 1.00 0.00
+ATOM 945 H2 HOH A 315 10.372 27.547 4.674 1.00 0.00
+ATOM 946 O HOH A 316 18.433 29.400 28.329 1.00 0.00
+ATOM 947 H1 HOH A 316 17.947 28.582 28.226 1.00 0.00
+ATOM 948 H2 HOH A 316 18.734 29.388 29.238 1.00 0.00
+ATOM 949 O HOH A 317 1.126 6.058 9.641 1.00 0.00
+ATOM 950 H1 HOH A 317 0.653 6.325 8.853 1.00 0.00
+ATOM 951 H2 HOH A 317 1.925 6.585 9.632 1.00 0.00
+ATOM 952 O HOH A 318 11.156 22.911 20.783 1.00 0.00
+ATOM 953 H1 HOH A 318 11.189 21.963 20.906 1.00 0.00
+ATOM 954 H2 HOH A 318 10.525 23.039 20.074 1.00 0.00
+ATOM 955 O HOH A 319 11.091 25.711 7.325 1.00 0.00
+ATOM 956 H1 HOH A 319 10.898 26.193 8.128 1.00 0.00
+ATOM 957 H2 HOH A 319 10.764 26.274 6.623 1.00 0.00
+ATOM 958 O HOH A 320 2.679 18.787 10.976 1.00 0.00
+ATOM 959 H1 HOH A 320 3.188 19.334 11.574 1.00 0.00
+ATOM 960 H2 HOH A 320 3.059 18.957 10.114 1.00 0.00
+ATOM 961 O HOH A 321 13.971 15.536 5.791 1.00 0.00
+ATOM 962 H1 HOH A 321 14.122 14.598 5.677 1.00 0.00
+ATOM 963 H2 HOH A 321 13.387 15.774 5.071 1.00 0.00
+ATOM 964 O HOH A 322 2.172 4.681 12.090 1.00 0.00
+ATOM 965 H1 HOH A 322 1.696 5.022 11.333 1.00 0.00
+ATOM 966 H2 HOH A 322 1.848 5.195 12.829 1.00 0.00
+ATOM 967 O HOH A 323 9.726 28.074 8.616 1.00 0.00
+ATOM 968 H1 HOH A 323 9.426 28.066 7.708 1.00 0.00
+ATOM 969 H2 HOH A 323 9.151 28.702 9.053 1.00 0.00
+ATOM 970 O HOH A 324 11.732 20.392 21.271 1.00 0.00
+ATOM 971 H1 HOH A 324 11.625 19.519 20.894 1.00 0.00
+ATOM 972 H2 HOH A 324 12.346 20.267 21.996 1.00 0.00
+ATOM 973 O HOH A 325 28.057 25.894 12.205 1.00 0.00
+ATOM 974 H1 HOH A 325 28.253 26.735 12.618 1.00 0.00
+ATOM 975 H2 HOH A 325 27.103 25.882 12.125 1.00 0.00
+ATOM 976 O HOH A 326 13.864 6.743 2.470 1.00 0.00
+ATOM 977 H1 HOH A 326 13.072 7.206 2.194 1.00 0.00
+ATOM 978 H2 HOH A 326 13.555 6.098 3.106 1.00 0.00
+ATOM 979 O HOH A 327 5.004 29.524 18.244 1.00 0.00
+ATOM 980 H1 HOH A 327 5.138 29.673 19.180 1.00 0.00
+ATOM 981 H2 HOH A 327 4.619 30.340 17.924 1.00 0.00
+ATOM 982 O HOH A 328 10.510 19.871 6.110 1.00 0.00
+ATOM 983 H1 HOH A 328 9.860 19.518 5.503 1.00 0.00
+ATOM 984 H2 HOH A 328 9.999 20.382 6.738 1.00 0.00
+ATOM 985 O HOH A 329 13.095 5.130 4.664 1.00 0.00
+ATOM 986 H1 HOH A 329 13.687 5.121 5.416 1.00 0.00
+ATOM 987 H2 HOH A 329 12.402 4.512 4.897 1.00 0.00
+ATOM 988 O HOH A 330 3.331 24.609 19.368 1.00 0.00
+ATOM 989 H1 HOH A 330 4.210 24.233 19.323 1.00 0.00
+ATOM 990 H2 HOH A 330 3.421 25.477 18.975 1.00 0.00
+ATOM 991 O HOH A 331 0.042 21.482 4.699 1.00 0.00
+ATOM 992 H1 HOH A 331 0.935 21.159 4.583 1.00 0.00
+ATOM 993 H2 HOH A 331 -0.506 20.841 4.245 1.00 0.00
+ATOM 994 O HOH A 332 15.765 25.886 4.746 1.00 0.00
+ATOM 995 H1 HOH A 332 15.645 25.104 4.206 1.00 0.00
+ATOM 996 H2 HOH A 332 14.924 26.003 5.189 1.00 0.00
+ATOM 997 O HOH A 333 14.222 20.333 13.191 1.00 0.00
+ATOM 998 H1 HOH A 333 14.465 21.220 12.925 1.00 0.00
+ATOM 999 H2 HOH A 333 15.049 19.923 13.445 1.00 0.00
+ATOM 1000 O HOH A 334 17.612 21.476 21.450 1.00 0.00
+ATOM 1001 H1 HOH A 334 17.117 22.203 21.828 1.00 0.00
+ATOM 1002 H2 HOH A 334 17.209 20.692 21.823 1.00 0.00
+ATOM 1003 O HOH A 335 12.847 24.977 21.903 1.00 0.00
+ATOM 1004 H1 HOH A 335 12.492 24.258 21.380 1.00 0.00
+ATOM 1005 H2 HOH A 335 13.331 25.513 21.275 1.00 0.00
+ATOM 1006 O HOH A 336 4.682 22.494 16.585 1.00 0.00
+ATOM 1007 H1 HOH A 336 5.281 23.240 16.616 1.00 0.00
+ATOM 1008 H2 HOH A 336 5.215 21.748 16.861 1.00 0.00
+ATOM 1009 O HOH A 337 5.802 21.401 6.765 1.00 0.00
+ATOM 1010 H1 HOH A 337 6.458 21.784 7.347 1.00 0.00
+ATOM 1011 H2 HOH A 337 4.986 21.439 7.264 1.00 0.00
+ATOM 1012 O HOH A 338 30.013 21.946 29.856 1.00 0.00
+ATOM 1013 H1 HOH A 338 29.318 22.024 30.510 1.00 0.00
+ATOM 1014 H2 HOH A 338 29.948 21.045 29.542 1.00 0.00
+ATOM 1015 O HOH A 339 17.489 27.676 7.740 1.00 0.00
+ATOM 1016 H1 HOH A 339 16.643 27.293 7.970 1.00 0.00
+ATOM 1017 H2 HOH A 339 17.876 27.053 7.125 1.00 0.00
+ATOM 1018 O HOH A 340 2.314 18.791 5.524 1.00 0.00
+ATOM 1019 H1 HOH A 340 1.667 18.630 6.212 1.00 0.00
+ATOM 1020 H2 HOH A 340 3.159 18.656 5.953 1.00 0.00
+ATOM 1021 O HOH A 341 14.310 28.786 7.372 1.00 0.00
+ATOM 1022 H1 HOH A 341 14.760 28.151 7.928 1.00 0.00
+ATOM 1023 H2 HOH A 341 13.971 28.268 6.642 1.00 0.00
+ATOM 1024 O HOH A 342 24.323 24.720 14.106 1.00 0.00
+ATOM 1025 H1 HOH A 342 24.901 23.987 13.898 1.00 0.00
+ATOM 1026 H2 HOH A 342 24.553 25.396 13.468 1.00 0.00
+ATOM 1027 O HOH A 343 6.500 18.908 2.380 1.00 0.00
+ATOM 1028 H1 HOH A 343 5.908 19.523 1.947 1.00 0.00
+ATOM 1029 H2 HOH A 343 6.001 18.093 2.435 1.00 0.00
+ATOM 1030 O HOH A 344 5.856 27.392 29.939 1.00 0.00
+ATOM 1031 H1 HOH A 344 5.260 27.555 29.207 1.00 0.00
+ATOM 1032 H2 HOH A 344 5.366 26.813 30.523 1.00 0.00
+ATOM 1033 O HOH A 345 16.441 19.071 21.243 1.00 0.00
+ATOM 1034 H1 HOH A 345 16.508 18.360 20.606 1.00 0.00
+ATOM 1035 H2 HOH A 345 15.698 19.594 20.942 1.00 0.00
+ATOM 1036 O HOH A 346 7.269 23.093 3.392 1.00 0.00
+ATOM 1037 H1 HOH A 346 7.577 23.856 2.904 1.00 0.00
+ATOM 1038 H2 HOH A 346 7.650 23.196 4.264 1.00 0.00
+ATOM 1039 O HOH A 347 10.380 23.482 17.118 1.00 0.00
+ATOM 1040 H1 HOH A 347 9.632 23.211 17.650 1.00 0.00
+ATOM 1041 H2 HOH A 347 10.518 22.755 16.510 1.00 0.00
+ATOM 1042 O HOH A 348 15.449 25.105 14.014 1.00 0.00
+ATOM 1043 H1 HOH A 348 16.250 25.215 13.502 1.00 0.00
+ATOM 1044 H2 HOH A 348 15.085 24.272 13.714 1.00 0.00
+ATOM 1045 O HOH A 349 9.171 5.442 5.748 1.00 0.00
+ATOM 1046 H1 HOH A 349 8.855 5.675 4.875 1.00 0.00
+ATOM 1047 H2 HOH A 349 9.423 4.522 5.675 1.00 0.00
+ATOM 1048 O HOH A 350 4.277 20.151 12.569 1.00 0.00
+ATOM 1049 H1 HOH A 350 3.848 20.960 12.846 1.00 0.00
+ATOM 1050 H2 HOH A 350 5.038 20.074 13.145 1.00 0.00
+ATOM 1051 O HOH A 351 3.251 15.488 3.210 1.00 0.00
+ATOM 1052 H1 HOH A 351 3.640 16.146 2.634 1.00 0.00
+ATOM 1053 H2 HOH A 351 3.804 15.496 3.991 1.00 0.00
+ATOM 1054 O HOH A 352 4.183 17.785 8.929 1.00 0.00
+ATOM 1055 H1 HOH A 352 4.235 18.166 8.053 1.00 0.00
+ATOM 1056 H2 HOH A 352 3.596 17.036 8.831 1.00 0.00
+ATOM 1057 O HOH A 353 11.168 29.367 14.099 1.00 0.00
+ATOM 1058 H1 HOH A 353 11.964 29.026 14.507 1.00 0.00
+ATOM 1059 H2 HOH A 353 10.833 30.010 14.725 1.00 0.00
+ATOM 1060 O HOH A 354 11.275 29.428 0.754 1.00 0.00
+ATOM 1061 H1 HOH A 354 11.148 29.105 -0.138 1.00 0.00
+ATOM 1062 H2 HOH A 354 10.730 30.214 0.804 1.00 0.00
+ATOM 1063 O HOH A 355 10.168 14.340 17.933 1.00 0.00
+ATOM 1064 H1 HOH A 355 9.710 13.503 17.853 1.00 0.00
+ATOM 1065 H2 HOH A 355 10.941 14.245 17.377 1.00 0.00
+ATOM 1066 O HOH A 356 6.709 24.871 7.024 1.00 0.00
+ATOM 1067 H1 HOH A 356 7.318 24.388 6.466 1.00 0.00
+ATOM 1068 H2 HOH A 356 6.056 25.223 6.419 1.00 0.00
+ATOM 1069 O HOH A 357 0.785 17.782 3.070 1.00 0.00
+ATOM 1070 H1 HOH A 357 1.379 17.837 3.819 1.00 0.00
+ATOM 1071 H2 HOH A 357 1.310 18.073 2.325 1.00 0.00
+ATOM 1072 O HOH A 358 6.917 26.060 13.017 1.00 0.00
+ATOM 1073 H1 HOH A 358 6.765 26.996 13.145 1.00 0.00
+ATOM 1074 H2 HOH A 358 7.865 25.958 13.101 1.00 0.00
+ATOM 1075 O HOH A 359 9.973 25.509 11.515 1.00 0.00
+ATOM 1076 H1 HOH A 359 10.065 26.208 12.163 1.00 0.00
+ATOM 1077 H2 HOH A 359 9.535 25.927 10.773 1.00 0.00
+ATOM 1078 O HOH A 360 12.860 2.056 9.608 1.00 0.00
+ATOM 1079 H1 HOH A 360 13.638 1.560 9.864 1.00 0.00
+ATOM 1080 H2 HOH A 360 12.643 2.578 10.380 1.00 0.00
+ATOM 1081 O HOH A 361 10.910 22.276 1.945 1.00 0.00
+ATOM 1082 H1 HOH A 361 10.875 21.392 1.579 1.00 0.00
+ATOM 1083 H2 HOH A 361 10.438 22.817 1.312 1.00 0.00
+ATOM 1084 O HOH A 362 0.619 14.747 2.433 1.00 0.00
+ATOM 1085 H1 HOH A 362 -0.010 15.458 2.552 1.00 0.00
+ATOM 1086 H2 HOH A 362 1.470 15.147 2.610 1.00 0.00
+ATOM 1087 O HOH A 363 15.857 23.887 7.939 1.00 0.00
+ATOM 1088 H1 HOH A 363 15.918 23.777 6.990 1.00 0.00
+ATOM 1089 H2 HOH A 363 16.761 24.014 8.225 1.00 0.00
+ATOM 1090 O HOH A 364 7.682 15.641 18.227 1.00 0.00
+ATOM 1091 H1 HOH A 364 7.385 15.610 19.136 1.00 0.00
+ATOM 1092 H2 HOH A 364 8.459 15.082 18.208 1.00 0.00
+ATOM 1093 O HOH A 365 4.369 22.566 10.905 1.00 0.00
+ATOM 1094 H1 HOH A 365 3.830 23.016 11.556 1.00 0.00
+ATOM 1095 H2 HOH A 365 5.060 23.193 10.691 1.00 0.00
+ATOM 1096 O HOH A 366 11.634 23.263 11.225 1.00 0.00
+ATOM 1097 H1 HOH A 366 11.918 23.257 10.311 1.00 0.00
+ATOM 1098 H2 HOH A 366 10.954 23.936 11.261 1.00 0.00
+ATOM 1099 O HOH A 367 3.312 22.353 14.174 1.00 0.00
+ATOM 1100 H1 HOH A 367 3.649 23.109 13.693 1.00 0.00
+ATOM 1101 H2 HOH A 367 3.822 22.336 14.984 1.00 0.00
+ATOM 1102 O HOH A 368 20.090 3.036 1.418 1.00 0.00
+ATOM 1103 H1 HOH A 368 20.437 2.352 0.845 1.00 0.00
+ATOM 1104 H2 HOH A 368 19.229 2.712 1.683 1.00 0.00
+ATOM 1105 O HOH A 369 28.181 2.426 20.151 1.00 0.00
+ATOM 1106 H1 HOH A 369 27.379 2.213 20.629 1.00 0.00
+ATOM 1107 H2 HOH A 369 28.433 3.290 20.476 1.00 0.00
+ATOM 1108 O HOH A 370 19.225 28.906 9.307 1.00 0.00
+ATOM 1109 H1 HOH A 370 18.686 29.294 9.996 1.00 0.00
+ATOM 1110 H2 HOH A 370 18.602 28.666 8.621 1.00 0.00
+ATOM 1111 O HOH A 371 0.996 -0.001 25.737 1.00 0.00
+ATOM 1112 H1 HOH A 371 1.781 0.070 25.194 1.00 0.00
+ATOM 1113 H2 HOH A 371 1.246 0.393 26.573 1.00 0.00
+ATOM 1114 O HOH A 372 0.786 16.691 15.917 1.00 0.00
+ATOM 1115 H1 HOH A 372 0.182 16.257 16.520 1.00 0.00
+ATOM 1116 H2 HOH A 372 0.311 17.466 15.618 1.00 0.00
+ATOM 1117 O HOH A 373 6.743 24.182 9.985 1.00 0.00
+ATOM 1118 H1 HOH A 373 6.843 25.090 10.270 1.00 0.00
+ATOM 1119 H2 HOH A 373 6.873 24.212 9.037 1.00 0.00
+ATOM 1120 O HOH A 374 10.437 1.448 15.722 1.00 0.00
+ATOM 1121 H1 HOH A 374 10.603 1.476 16.665 1.00 0.00
+ATOM 1122 H2 HOH A 374 10.712 2.308 15.405 1.00 0.00
+ATOM 1123 O HOH A 375 11.313 19.224 25.340 1.00 0.00
+ATOM 1124 H1 HOH A 375 12.044 19.335 24.732 1.00 0.00
+ATOM 1125 H2 HOH A 375 11.484 19.856 26.038 1.00 0.00
+ATOM 1126 O HOH A 376 3.335 19.377 18.201 1.00 0.00
+ATOM 1127 H1 HOH A 376 2.446 19.570 18.500 1.00 0.00
+ATOM 1128 H2 HOH A 376 3.899 19.681 18.911 1.00 0.00
+ATOM 1129 O HOH A 377 26.342 8.525 14.707 1.00 0.00
+ATOM 1130 H1 HOH A 377 25.936 9.392 14.727 1.00 0.00
+ATOM 1131 H2 HOH A 377 25.604 7.915 14.700 1.00 0.00
+ATOM 1132 O HOH A 378 3.110 21.950 8.180 1.00 0.00
+ATOM 1133 H1 HOH A 378 3.423 22.707 8.676 1.00 0.00
+ATOM 1134 H2 HOH A 378 2.156 22.027 8.201 1.00 0.00
+ATOM 1135 O HOH A 379 15.441 23.258 20.009 1.00 0.00
+ATOM 1136 H1 HOH A 379 16.010 23.116 19.253 1.00 0.00
+ATOM 1137 H2 HOH A 379 15.005 22.417 20.143 1.00 0.00
+ATOM 1138 O HOH A 380 7.066 21.454 9.277 1.00 0.00
+ATOM 1139 H1 HOH A 380 7.267 22.216 9.821 1.00 0.00
+ATOM 1140 H2 HOH A 380 6.553 20.881 9.847 1.00 0.00
+ATOM 1141 O HOH A 381 12.488 26.024 29.234 1.00 0.00
+ATOM 1142 H1 HOH A 381 12.163 25.980 30.133 1.00 0.00
+ATOM 1143 H2 HOH A 381 11.705 26.166 28.702 1.00 0.00
+ATOM 1144 O HOH A 382 12.070 28.891 9.704 1.00 0.00
+ATOM 1145 H1 HOH A 382 11.232 28.543 9.398 1.00 0.00
+ATOM 1146 H2 HOH A 382 12.525 29.157 8.905 1.00 0.00
+ATOM 1147 O HOH A 383 11.274 26.099 16.526 1.00 0.00
+ATOM 1148 H1 HOH A 383 11.898 26.029 15.804 1.00 0.00
+ATOM 1149 H2 HOH A 383 11.274 25.230 16.929 1.00 0.00
+ATOM 1150 O HOH A 384 10.870 18.476 2.764 1.00 0.00
+ATOM 1151 H1 HOH A 384 10.676 19.408 2.869 1.00 0.00
+ATOM 1152 H2 HOH A 384 11.566 18.303 3.399 1.00 0.00
+ATOM 1153 O HOH A 385 13.648 0.447 1.847 1.00 0.00
+ATOM 1154 H1 HOH A 385 12.867 0.224 1.341 1.00 0.00
+ATOM 1155 H2 HOH A 385 13.653 1.404 1.873 1.00 0.00
+ATOM 1156 O HOH A 386 3.178 0.587 4.574 1.00 0.00
+ATOM 1157 H1 HOH A 386 4.133 0.654 4.568 1.00 0.00
+ATOM 1158 H2 HOH A 386 2.882 1.412 4.958 1.00 0.00
+ATOM 1159 O HOH A 387 9.425 21.459 7.974 1.00 0.00
+ATOM 1160 H1 HOH A 387 8.821 21.486 8.716 1.00 0.00
+ATOM 1161 H2 HOH A 387 10.215 21.897 8.292 1.00 0.00
+ATOM 1162 O HOH A 388 28.859 23.917 10.462 1.00 0.00
+ATOM 1163 H1 HOH A 388 28.137 23.294 10.372 1.00 0.00
+ATOM 1164 H2 HOH A 388 28.550 24.551 11.109 1.00 0.00
+ATOM 1165 O HOH A 389 9.810 15.880 21.794 1.00 0.00
+ATOM 1166 H1 HOH A 389 8.900 16.155 21.902 1.00 0.00
+ATOM 1167 H2 HOH A 389 9.753 14.971 21.500 1.00 0.00
+ATOM 1168 O HOH A 390 7.998 21.326 14.660 1.00 0.00
+ATOM 1169 H1 HOH A 390 8.896 21.336 14.991 1.00 0.00
+ATOM 1170 H2 HOH A 390 7.982 22.006 13.987 1.00 0.00
+ATOM 1171 O HOH A 391 25.468 25.175 8.583 1.00 0.00
+ATOM 1172 H1 HOH A 391 24.581 25.423 8.324 1.00 0.00
+ATOM 1173 H2 HOH A 391 25.905 24.954 7.760 1.00 0.00
+ATOM 1174 O HOH A 392 24.480 20.832 19.024 1.00 0.00
+ATOM 1175 H1 HOH A 392 25.324 21.096 18.657 1.00 0.00
+ATOM 1176 H2 HOH A 392 24.706 20.240 19.742 1.00 0.00
+ATOM 1177 O HOH A 393 8.245 19.729 25.263 1.00 0.00
+ATOM 1178 H1 HOH A 393 8.052 19.189 26.030 1.00 0.00
+ATOM 1179 H2 HOH A 393 9.200 19.728 25.203 1.00 0.00
+ATOM 1180 O HOH A 394 12.955 1.309 12.535 1.00 0.00
+ATOM 1181 H1 HOH A 394 13.578 0.609 12.732 1.00 0.00
+ATOM 1182 H2 HOH A 394 12.111 0.968 12.830 1.00 0.00
+ATOM 1183 O HOH A 395 29.847 26.900 8.949 1.00 0.00
+ATOM 1184 H1 HOH A 395 29.241 26.202 8.696 1.00 0.00
+ATOM 1185 H2 HOH A 395 30.436 26.488 9.581 1.00 0.00
+ATOM 1186 O HOH A 396 13.278 26.025 5.564 1.00 0.00
+ATOM 1187 H1 HOH A 396 13.082 25.859 6.486 1.00 0.00
+ATOM 1188 H2 HOH A 396 12.517 25.688 5.092 1.00 0.00
+ATOM 1189 O HOH A 397 13.972 23.200 12.751 1.00 0.00
+ATOM 1190 H1 HOH A 397 13.065 23.122 12.453 1.00 0.00
+ATOM 1191 H2 HOH A 397 14.479 23.316 11.948 1.00 0.00
+ATOM 1192 O HOH A 398 7.970 23.205 24.600 1.00 0.00
+ATOM 1193 H1 HOH A 398 8.635 22.705 24.127 1.00 0.00
+ATOM 1194 H2 HOH A 398 7.959 24.059 24.166 1.00 0.00
+ATOM 1195 O HOH A 399 28.823 28.967 19.548 1.00 0.00
+ATOM 1196 H1 HOH A 399 29.354 28.802 20.327 1.00 0.00
+ATOM 1197 H2 HOH A 399 27.921 28.843 19.842 1.00 0.00
+ATOM 1198 O HOH A 400 7.204 2.189 19.797 1.00 0.00
+ATOM 1199 H1 HOH A 400 7.756 1.423 19.640 1.00 0.00
+ATOM 1200 H2 HOH A 400 6.453 1.848 20.284 1.00 0.00
+ATOM 1201 O HOH A 401 16.670 12.287 1.197 1.00 0.00
+ATOM 1202 H1 HOH A 401 16.148 13.042 0.924 1.00 0.00
+ATOM 1203 H2 HOH A 401 16.236 11.969 1.989 1.00 0.00
+ATOM 1204 O HOH A 402 11.448 15.868 23.944 1.00 0.00
+ATOM 1205 H1 HOH A 402 12.092 16.393 23.468 1.00 0.00
+ATOM 1206 H2 HOH A 402 10.790 15.642 23.287 1.00 0.00
+ATOM 1207 O HOH A 403 14.505 12.856 5.872 1.00 0.00
+ATOM 1208 H1 HOH A 403 14.377 12.678 6.804 1.00 0.00
+ATOM 1209 H2 HOH A 403 13.622 12.845 5.502 1.00 0.00
+ATOM 1210 O HOH A 404 10.900 19.754 9.937 1.00 0.00
+ATOM 1211 H1 HOH A 404 10.108 19.811 10.471 1.00 0.00
+ATOM 1212 H2 HOH A 404 11.614 19.937 10.548 1.00 0.00
+ATOM 1213 O HOH A 405 19.030 14.702 5.606 1.00 0.00
+ATOM 1214 H1 HOH A 405 19.183 15.545 6.032 1.00 0.00
+ATOM 1215 H2 HOH A 405 18.826 14.104 6.325 1.00 0.00
+ATOM 1216 O HOH A 406 6.773 28.477 14.233 1.00 0.00
+ATOM 1217 H1 HOH A 406 7.364 29.210 14.407 1.00 0.00
+ATOM 1218 H2 HOH A 406 5.968 28.702 14.699 1.00 0.00
+ATOM 1219 O HOH A 407 9.774 22.605 26.680 1.00 0.00
+ATOM 1220 H1 HOH A 407 9.287 22.643 25.856 1.00 0.00
+ATOM 1221 H2 HOH A 407 9.737 23.498 27.022 1.00 0.00
+ATOM 1222 O HOH A 408 27.357 0.314 12.833 1.00 0.00
+ATOM 1223 H1 HOH A 408 27.514 -0.323 13.530 1.00 0.00
+ATOM 1224 H2 HOH A 408 27.941 1.044 13.039 1.00 0.00
+ATOM 1225 O HOH A 409 12.117 18.353 7.737 1.00 0.00
+ATOM 1226 H1 HOH A 409 11.749 18.581 8.591 1.00 0.00
+ATOM 1227 H2 HOH A 409 11.569 18.822 7.107 1.00 0.00
+ATOM 1228 O HOH A 410 24.667 19.579 12.485 1.00 0.00
+ATOM 1229 H1 HOH A 410 24.909 18.870 13.080 1.00 0.00
+ATOM 1230 H2 HOH A 410 24.195 19.145 11.774 1.00 0.00
+ATOM 1231 O HOH A 411 1.458 29.715 15.893 1.00 0.00
+ATOM 1232 H1 HOH A 411 1.437 30.666 16.004 1.00 0.00
+ATOM 1233 H2 HOH A 411 2.289 29.544 15.450 1.00 0.00
+ATOM 1234 O HOH A 412 6.837 20.546 17.890 1.00 0.00
+ATOM 1235 H1 HOH A 412 7.455 19.849 17.671 1.00 0.00
+ATOM 1236 H2 HOH A 412 6.279 20.168 18.570 1.00 0.00
+ATOM 1237 O HOH A 413 25.224 14.870 1.353 1.00 0.00
+ATOM 1238 H1 HOH A 413 25.322 14.090 0.806 1.00 0.00
+ATOM 1239 H2 HOH A 413 24.441 15.305 1.012 1.00 0.00
+ATOM 1240 O HOH A 414 18.872 27.614 3.349 1.00 0.00
+ATOM 1241 H1 HOH A 414 19.731 27.332 3.662 1.00 0.00
+ATOM 1242 H2 HOH A 414 18.257 27.281 4.002 1.00 0.00
+ATOM 1243 O HOH A 415 8.362 4.182 1.860 1.00 0.00
+ATOM 1244 H1 HOH A 415 8.453 4.825 2.563 1.00 0.00
+ATOM 1245 H2 HOH A 415 7.541 3.728 2.054 1.00 0.00
+ATOM 1246 O HOH A 416 11.206 28.767 3.469 1.00 0.00
+ATOM 1247 H1 HOH A 416 11.216 29.598 3.945 1.00 0.00
+ATOM 1248 H2 HOH A 416 11.609 28.970 2.624 1.00 0.00
+ATOM 1249 O HOH A 417 6.137 23.510 20.100 1.00 0.00
+ATOM 1250 H1 HOH A 417 6.331 23.293 19.188 1.00 0.00
+ATOM 1251 H2 HOH A 417 6.964 23.846 20.448 1.00 0.00
+ATOM 1252 O HOH A 418 10.215 28.438 11.962 1.00 0.00
+ATOM 1253 H1 HOH A 418 11.012 28.300 11.450 1.00 0.00
+ATOM 1254 H2 HOH A 418 10.527 28.608 12.851 1.00 0.00
+ATOM 1255 O HOH A 419 17.392 22.368 27.426 1.00 0.00
+ATOM 1256 H1 HOH A 419 17.643 22.877 28.197 1.00 0.00
+ATOM 1257 H2 HOH A 419 18.125 22.475 26.819 1.00 0.00
+ATOM 1258 O HOH A 420 1.685 28.454 7.582 1.00 0.00
+ATOM 1259 H1 HOH A 420 2.354 27.945 7.126 1.00 0.00
+ATOM 1260 H2 HOH A 420 0.900 27.908 7.544 1.00 0.00
+ATOM 1261 O HOH A 421 25.928 22.765 13.204 1.00 0.00
+ATOM 1262 H1 HOH A 421 25.732 22.748 12.267 1.00 0.00
+ATOM 1263 H2 HOH A 421 26.086 21.850 13.434 1.00 0.00
+ATOM 1264 O HOH A 422 19.314 26.681 14.032 1.00 0.00
+ATOM 1265 H1 HOH A 422 19.615 26.879 14.919 1.00 0.00
+ATOM 1266 H2 HOH A 422 19.366 25.727 13.968 1.00 0.00
+ATOM 1267 O HOH A 423 3.358 24.713 9.066 1.00 0.00
+ATOM 1268 H1 HOH A 423 3.760 25.549 9.301 1.00 0.00
+ATOM 1269 H2 HOH A 423 2.522 24.953 8.665 1.00 0.00
+ATOM 1270 O HOH A 424 1.417 26.759 0.396 1.00 0.00
+ATOM 1271 H1 HOH A 424 2.193 27.072 -0.069 1.00 0.00
+ATOM 1272 H2 HOH A 424 1.239 25.900 0.014 1.00 0.00
+ATOM 1273 O HOH A 425 29.613 27.872 15.323 1.00 0.00
+ATOM 1274 H1 HOH A 425 30.109 27.138 14.959 1.00 0.00
+ATOM 1275 H2 HOH A 425 30.269 28.551 15.481 1.00 0.00
+ATOM 1276 O HOH A 426 22.370 14.634 8.688 1.00 0.00
+ATOM 1277 H1 HOH A 426 21.744 14.670 9.411 1.00 0.00
+ATOM 1278 H2 HOH A 426 23.142 15.096 9.016 1.00 0.00
+ATOM 1279 O HOH A 427 1.516 19.064 13.606 1.00 0.00
+ATOM 1280 H1 HOH A 427 0.826 19.449 13.066 1.00 0.00
+ATOM 1281 H2 HOH A 427 2.009 18.507 13.003 1.00 0.00
+ATOM 1282 O HOH A 428 3.949 26.871 18.146 1.00 0.00
+ATOM 1283 H1 HOH A 428 3.767 26.824 17.208 1.00 0.00
+ATOM 1284 H2 HOH A 428 4.457 27.676 18.251 1.00 0.00
+ATOM 1285 O HOH A 429 13.284 22.056 15.612 1.00 0.00
+ATOM 1286 H1 HOH A 429 12.332 21.963 15.637 1.00 0.00
+ATOM 1287 H2 HOH A 429 13.524 21.830 14.714 1.00 0.00
+ATOM 1288 O HOH A 430 12.960 21.370 6.364 1.00 0.00
+ATOM 1289 H1 HOH A 430 13.490 21.810 5.699 1.00 0.00
+ATOM 1290 H2 HOH A 430 12.407 20.765 5.869 1.00 0.00
+ATOM 1291 O HOH A 431 3.445 6.185 1.905 1.00 0.00
+ATOM 1292 H1 HOH A 431 4.007 6.852 1.510 1.00 0.00
+ATOM 1293 H2 HOH A 431 3.980 5.803 2.601 1.00 0.00
+ATOM 1294 O HOH A 432 17.016 23.602 0.099 1.00 0.00
+ATOM 1295 H1 HOH A 432 17.471 24.372 0.440 1.00 0.00
+ATOM 1296 H2 HOH A 432 16.145 23.922 -0.137 1.00 0.00
+ATOM 1297 O HOH A 433 7.199 22.479 28.113 1.00 0.00
+ATOM 1298 H1 HOH A 433 6.612 22.369 27.365 1.00 0.00
+ATOM 1299 H2 HOH A 433 8.078 22.404 27.740 1.00 0.00
+ATOM 1300 O HOH A 434 18.263 12.602 7.436 1.00 0.00
+ATOM 1301 H1 HOH A 434 17.711 11.974 6.970 1.00 0.00
+ATOM 1302 H2 HOH A 434 17.663 13.054 8.029 1.00 0.00
+ATOM 1303 O HOH A 435 0.141 3.563 5.837 1.00 0.00
+ATOM 1304 H1 HOH A 435 -0.004 2.649 5.595 1.00 0.00
+ATOM 1305 H2 HOH A 435 0.077 3.571 6.792 1.00 0.00
+ATOM 1306 O HOH A 436 15.344 20.857 28.134 1.00 0.00
+ATOM 1307 H1 HOH A 436 14.712 21.533 27.892 1.00 0.00
+ATOM 1308 H2 HOH A 436 16.184 21.188 27.814 1.00 0.00
+ATOM 1309 O HOH A 437 19.908 0.295 26.315 1.00 0.00
+ATOM 1310 H1 HOH A 437 19.311 0.057 27.024 1.00 0.00
+ATOM 1311 H2 HOH A 437 20.300 1.121 26.598 1.00 0.00
+ATOM 1312 O HOH A 438 26.380 23.152 22.147 1.00 0.00
+ATOM 1313 H1 HOH A 438 25.911 23.845 21.683 1.00 0.00
+ATOM 1314 H2 HOH A 438 27.246 23.134 21.740 1.00 0.00
+ATOM 1315 O HOH A 439 8.700 4.940 26.219 1.00 0.00
+ATOM 1316 H1 HOH A 439 8.570 4.839 27.162 1.00 0.00
+ATOM 1317 H2 HOH A 439 7.971 5.491 25.933 1.00 0.00
+ATOM 1318 O HOH A 440 5.059 1.004 27.617 1.00 0.00
+ATOM 1319 H1 HOH A 440 5.241 1.813 27.140 1.00 0.00
+ATOM 1320 H2 HOH A 440 4.928 0.347 26.933 1.00 0.00
+ATOM 1321 O HOH A 441 12.620 22.053 24.527 1.00 0.00
+ATOM 1322 H1 HOH A 441 12.717 21.774 25.438 1.00 0.00
+ATOM 1323 H2 HOH A 441 13.144 21.427 24.027 1.00 0.00
+ATOM 1324 O HOH A 442 4.752 26.434 2.081 1.00 0.00
+ATOM 1325 H1 HOH A 442 4.835 25.713 2.705 1.00 0.00
+ATOM 1326 H2 HOH A 442 3.932 26.865 2.319 1.00 0.00
+ATOM 1327 O HOH A 443 9.280 26.467 14.703 1.00 0.00
+ATOM 1328 H1 HOH A 443 9.735 26.261 15.519 1.00 0.00
+ATOM 1329 H2 HOH A 443 9.113 27.409 14.752 1.00 0.00
+ATOM 1330 O HOH A 444 23.376 29.358 16.971 1.00 0.00
+ATOM 1331 H1 HOH A 444 23.312 28.403 16.986 1.00 0.00
+ATOM 1332 H2 HOH A 444 22.999 29.610 16.129 1.00 0.00
+ATOM 1333 O HOH A 445 16.260 23.453 22.458 1.00 0.00
+ATOM 1334 H1 HOH A 445 15.909 23.557 21.574 1.00 0.00
+ATOM 1335 H2 HOH A 445 15.500 23.560 23.032 1.00 0.00
+ATOM 1336 O HOH A 446 6.999 15.999 20.734 1.00 0.00
+ATOM 1337 H1 HOH A 446 6.425 15.741 21.456 1.00 0.00
+ATOM 1338 H2 HOH A 446 6.998 16.956 20.758 1.00 0.00
+ATOM 1339 O HOH A 447 16.415 27.935 16.040 1.00 0.00
+ATOM 1340 H1 HOH A 447 16.797 28.457 16.744 1.00 0.00
+ATOM 1341 H2 HOH A 447 16.986 28.092 15.287 1.00 0.00
+ATOM 1342 O HOH A 448 14.146 24.163 24.084 1.00 0.00
+ATOM 1343 H1 HOH A 448 13.635 23.382 24.294 1.00 0.00
+ATOM 1344 H2 HOH A 448 13.586 24.664 23.491 1.00 0.00
+ATOM 1345 O HOH A 449 13.542 17.001 22.346 1.00 0.00
+ATOM 1346 H1 HOH A 449 14.105 16.391 22.823 1.00 0.00
+ATOM 1347 H2 HOH A 449 13.433 16.602 21.483 1.00 0.00
+ATOM 1348 O HOH A 450 13.487 19.484 23.524 1.00 0.00
+ATOM 1349 H1 HOH A 450 13.606 18.675 23.026 1.00 0.00
+ATOM 1350 H2 HOH A 450 14.200 19.481 24.162 1.00 0.00
+ATOM 1351 O HOH A 451 5.522 20.868 0.634 1.00 0.00
+ATOM 1352 H1 HOH A 451 4.617 20.907 0.324 1.00 0.00
+ATOM 1353 H2 HOH A 451 5.873 21.741 0.460 1.00 0.00
+ATOM 1354 O HOH A 452 3.924 23.737 27.904 1.00 0.00
+ATOM 1355 H1 HOH A 452 3.779 22.801 27.764 1.00 0.00
+ATOM 1356 H2 HOH A 452 4.611 23.777 28.569 1.00 0.00
+ATOM 1357 O HOH A 453 23.345 25.372 26.269 1.00 0.00
+ATOM 1358 H1 HOH A 453 23.878 25.789 25.591 1.00 0.00
+ATOM 1359 H2 HOH A 453 22.648 26.003 26.447 1.00 0.00
+ATOM 1360 O HOH A 454 21.104 27.201 26.278 1.00 0.00
+ATOM 1361 H1 HOH A 454 20.756 27.343 25.398 1.00 0.00
+ATOM 1362 H2 HOH A 454 21.354 28.074 26.581 1.00 0.00
+ATOM 1363 O HOH A 455 14.702 25.788 19.643 1.00 0.00
+ATOM 1364 H1 HOH A 455 14.832 25.798 18.694 1.00 0.00
+ATOM 1365 H2 HOH A 455 14.641 24.860 19.867 1.00 0.00
+ATOM 1366 O HOH A 456 11.662 29.492 25.123 1.00 0.00
+ATOM 1367 H1 HOH A 456 11.524 30.280 25.649 1.00 0.00
+ATOM 1368 H2 HOH A 456 12.598 29.309 25.206 1.00 0.00
+ATOM 1369 O HOH A 457 5.631 25.536 22.067 1.00 0.00
+ATOM 1370 H1 HOH A 457 6.139 25.931 21.358 1.00 0.00
+ATOM 1371 H2 HOH A 457 5.271 24.735 21.687 1.00 0.00
+ATOM 1372 O HOH A 458 8.464 2.558 24.929 1.00 0.00
+ATOM 1373 H1 HOH A 458 8.096 1.816 25.408 1.00 0.00
+ATOM 1374 H2 HOH A 458 8.473 3.273 25.565 1.00 0.00
+ATOM 1375 O HOH A 459 3.574 20.977 27.931 1.00 0.00
+ATOM 1376 H1 HOH A 459 2.700 20.864 27.558 1.00 0.00
+ATOM 1377 H2 HOH A 459 4.168 20.665 27.250 1.00 0.00
+ATOM 1378 O HOH A 460 24.525 17.005 22.389 1.00 0.00
+ATOM 1379 H1 HOH A 460 25.125 16.311 22.662 1.00 0.00
+ATOM 1380 H2 HOH A 460 23.697 16.791 22.818 1.00 0.00
+ATOM 1381 O HOH A 461 11.702 20.083 29.773 1.00 0.00
+ATOM 1382 H1 HOH A 461 10.814 19.903 29.464 1.00 0.00
+ATOM 1383 H2 HOH A 461 12.013 19.245 30.113 1.00 0.00
+ATOM 1384 O HOH A 462 10.641 21.079 15.748 1.00 0.00
+ATOM 1385 H1 HOH A 462 11.055 20.330 16.176 1.00 0.00
+ATOM 1386 H2 HOH A 462 10.893 21.000 14.828 1.00 0.00
+ATOM 1387 O HOH A 463 7.805 17.611 26.966 1.00 0.00
+ATOM 1388 H1 HOH A 463 7.955 18.097 27.777 1.00 0.00
+ATOM 1389 H2 HOH A 463 8.675 17.317 26.697 1.00 0.00
+ATOM 1390 O HOH A 464 14.698 27.605 29.454 1.00 0.00
+ATOM 1391 H1 HOH A 464 13.800 27.365 29.681 1.00 0.00
+ATOM 1392 H2 HOH A 464 14.607 28.197 28.707 1.00 0.00
+ATOM 1393 O HOH A 465 14.606 28.808 23.510 1.00 0.00
+ATOM 1394 H1 HOH A 465 15.153 28.367 24.161 1.00 0.00
+ATOM 1395 H2 HOH A 465 14.653 29.734 23.745 1.00 0.00
+ATOM 1396 O HOH A 466 8.016 25.617 29.109 1.00 0.00
+ATOM 1397 H1 HOH A 466 7.351 26.002 29.680 1.00 0.00
+ATOM 1398 H2 HOH A 466 7.573 25.500 28.269 1.00 0.00
+ATOM 1399 O HOH A 467 17.240 25.844 24.230 1.00 0.00
+ATOM 1400 H1 HOH A 467 17.996 25.761 23.649 1.00 0.00
+ATOM 1401 H2 HOH A 467 16.648 25.144 23.955 1.00 0.00
+ATOM 1402 O HOH A 468 16.387 25.032 16.523 1.00 0.00
+ATOM 1403 H1 HOH A 468 15.985 24.983 15.656 1.00 0.00
+ATOM 1404 H2 HOH A 468 16.698 25.934 16.593 1.00 0.00
+ATOM 1405 O HOH A 469 -0.098 25.696 22.955 1.00 0.00
+ATOM 1406 H1 HOH A 469 -0.211 24.900 23.474 1.00 0.00
+ATOM 1407 H2 HOH A 469 0.842 25.736 22.778 1.00 0.00
+ATOM 1408 O HOH A 470 8.737 25.290 2.784 1.00 0.00
+ATOM 1409 H1 HOH A 470 9.457 25.360 2.158 1.00 0.00
+ATOM 1410 H2 HOH A 470 8.297 26.139 2.739 1.00 0.00
+ATOM 1411 O HOH A 471 26.775 3.669 22.727 1.00 0.00
+ATOM 1412 H1 HOH A 471 26.777 2.841 23.207 1.00 0.00
+ATOM 1413 H2 HOH A 471 27.359 4.238 23.227 1.00 0.00
+ATOM 1414 O HOH A 472 5.490 17.032 25.459 1.00 0.00
+ATOM 1415 H1 HOH A 472 5.381 16.125 25.747 1.00 0.00
+ATOM 1416 H2 HOH A 472 6.348 17.289 25.797 1.00 0.00
+ATOM 1417 O HOH A 473 9.923 3.558 21.824 1.00 0.00
+ATOM 1418 H1 HOH A 473 9.119 3.465 22.335 1.00 0.00
+ATOM 1419 H2 HOH A 473 10.513 2.894 22.180 1.00 0.00
+ATOM 1420 O HOH A 474 11.342 28.956 27.898 1.00 0.00
+ATOM 1421 H1 HOH A 474 10.392 28.950 27.780 1.00 0.00
+ATOM 1422 H2 HOH A 474 11.695 28.801 27.022 1.00 0.00
+ATOM 1423 O HOH A 475 8.488 12.661 12.775 1.00 0.00
+ATOM 1424 H1 HOH A 475 8.762 13.215 12.045 1.00 0.00
+ATOM 1425 H2 HOH A 475 9.253 12.117 12.964 1.00 0.00
+ATOM 1426 O HOH A 476 4.873 22.010 4.493 1.00 0.00
+ATOM 1427 H1 HOH A 476 5.488 22.341 3.838 1.00 0.00
+ATOM 1428 H2 HOH A 476 5.392 21.939 5.295 1.00 0.00
+ATOM 1429 O HOH A 477 1.188 23.872 2.282 1.00 0.00
+ATOM 1430 H1 HOH A 477 1.708 23.376 1.650 1.00 0.00
+ATOM 1431 H2 HOH A 477 1.626 23.726 3.120 1.00 0.00
+ATOM 1432 O HOH A 478 1.280 20.925 22.326 1.00 0.00
+ATOM 1433 H1 HOH A 478 1.530 20.257 21.688 1.00 0.00
+ATOM 1434 H2 HOH A 478 1.966 21.589 22.260 1.00 0.00
+ATOM 1435 O HOH A 479 7.417 26.206 20.057 1.00 0.00
+ATOM 1436 H1 HOH A 479 7.429 26.653 19.211 1.00 0.00
+ATOM 1437 H2 HOH A 479 8.246 26.451 20.469 1.00 0.00
+ATOM 1438 O HOH A 480 10.849 2.195 28.129 1.00 0.00
+ATOM 1439 H1 HOH A 480 9.969 1.996 27.809 1.00 0.00
+ATOM 1440 H2 HOH A 480 10.725 2.414 29.052 1.00 0.00
+ATOM 1441 O HOH A 481 12.165 21.098 27.172 1.00 0.00
+ATOM 1442 H1 HOH A 481 11.358 21.593 27.028 1.00 0.00
+ATOM 1443 H2 HOH A 481 12.443 21.344 28.054 1.00 0.00
+ATOM 1444 O HOH A 482 21.650 25.862 19.248 1.00 0.00
+ATOM 1445 H1 HOH A 482 21.888 25.493 18.398 1.00 0.00
+ATOM 1446 H2 HOH A 482 21.142 25.171 19.675 1.00 0.00
+ATOM 1447 O HOH A 483 1.914 26.047 26.438 1.00 0.00
+ATOM 1448 H1 HOH A 483 1.034 26.385 26.276 1.00 0.00
+ATOM 1449 H2 HOH A 483 1.814 25.471 27.196 1.00 0.00
+ATOM 1450 O HOH A 484 26.505 23.414 3.890 1.00 0.00
+ATOM 1451 H1 HOH A 484 27.272 23.300 3.329 1.00 0.00
+ATOM 1452 H2 HOH A 484 26.157 24.272 3.649 1.00 0.00
+ATOM 1453 O HOH A 485 12.111 28.341 22.152 1.00 0.00
+ATOM 1454 H1 HOH A 485 12.867 28.352 22.739 1.00 0.00
+ATOM 1455 H2 HOH A 485 11.918 29.265 21.992 1.00 0.00
+ATOM 1456 O HOH A 486 6.909 29.663 24.402 1.00 0.00
+ATOM 1457 H1 HOH A 486 7.409 29.129 25.019 1.00 0.00
+ATOM 1458 H2 HOH A 486 7.541 29.904 23.725 1.00 0.00
+ATOM 1459 O HOH A 487 15.883 2.108 21.699 1.00 0.00
+ATOM 1460 H1 HOH A 487 15.519 1.960 22.572 1.00 0.00
+ATOM 1461 H2 HOH A 487 16.787 1.800 21.761 1.00 0.00
+ATOM 1462 O HOH A 488 8.899 21.675 19.857 1.00 0.00
+ATOM 1463 H1 HOH A 488 8.235 21.595 19.172 1.00 0.00
+ATOM 1464 H2 HOH A 488 8.990 20.789 20.208 1.00 0.00
+ATOM 1465 O HOH A 489 19.345 19.403 20.337 1.00 0.00
+ATOM 1466 H1 HOH A 489 19.033 19.116 19.479 1.00 0.00
+ATOM 1467 H2 HOH A 489 18.548 19.592 20.832 1.00 0.00
+ATOM 1468 O HOH A 490 14.539 3.361 28.737 1.00 0.00
+ATOM 1469 H1 HOH A 490 14.176 2.492 28.561 1.00 0.00
+ATOM 1470 H2 HOH A 490 15.058 3.565 27.959 1.00 0.00
+ATOM 1471 O HOH A 491 17.106 15.729 25.907 1.00 0.00
+ATOM 1472 H1 HOH A 491 17.779 16.409 25.865 1.00 0.00
+ATOM 1473 H2 HOH A 491 16.298 16.203 26.102 1.00 0.00
+ATOM 1474 O HOH A 492 13.069 1.558 20.000 1.00 0.00
+ATOM 1475 H1 HOH A 492 13.969 1.608 20.323 1.00 0.00
+ATOM 1476 H2 HOH A 492 12.944 0.635 19.780 1.00 0.00
+ATOM 1477 O HOH A 493 8.257 1.271 28.143 1.00 0.00
+ATOM 1478 H1 HOH A 493 7.600 1.412 28.825 1.00 0.00
+ATOM 1479 H2 HOH A 493 8.193 0.337 27.939 1.00 0.00
+ATOM 1480 O HOH A 494 10.140 22.018 23.166 1.00 0.00
+ATOM 1481 H1 HOH A 494 10.300 22.503 22.356 1.00 0.00
+ATOM 1482 H2 HOH A 494 11.000 21.953 23.581 1.00 0.00
+ATOM 1483 O HOH A 495 18.491 8.032 1.607 1.00 0.00
+ATOM 1484 H1 HOH A 495 19.204 8.386 2.138 1.00 0.00
+ATOM 1485 H2 HOH A 495 18.055 8.804 1.245 1.00 0.00
+ATOM 1486 O HOH A 496 15.136 17.265 26.396 1.00 0.00
+ATOM 1487 H1 HOH A 496 15.245 17.696 27.244 1.00 0.00
+ATOM 1488 H2 HOH A 496 14.549 16.531 26.574 1.00 0.00
+ATOM 1489 O HOH A 497 7.283 26.415 26.295 1.00 0.00
+ATOM 1490 H1 HOH A 497 6.358 26.289 26.082 1.00 0.00
+ATOM 1491 H2 HOH A 497 7.724 26.430 25.446 1.00 0.00
+ATOM 1492 O HOH A 498 14.457 20.914 3.778 1.00 0.00
+ATOM 1493 H1 HOH A 498 14.372 20.771 2.835 1.00 0.00
+ATOM 1494 H2 HOH A 498 15.027 20.206 4.077 1.00 0.00
+ATOM 1495 O HOH A 499 7.144 27.551 17.684 1.00 0.00
+ATOM 1496 H1 HOH A 499 6.833 27.280 16.820 1.00 0.00
+ATOM 1497 H2 HOH A 499 6.545 28.250 17.946 1.00 0.00
+ATOM 1498 O HOH A 500 25.098 3.017 25.404 1.00 0.00
+ATOM 1499 H1 HOH A 500 24.764 2.698 24.566 1.00 0.00
+ATOM 1500 H2 HOH A 500 25.641 2.301 25.734 1.00 0.00
+ATOM 1501 O HOH A 501 15.802 28.727 3.253 1.00 0.00
+ATOM 1502 H1 HOH A 501 15.666 27.801 3.053 1.00 0.00
+ATOM 1503 H2 HOH A 501 15.134 29.184 2.742 1.00 0.00
+ATOM 1504 O HOH A 502 9.090 1.180 1.175 1.00 0.00
+ATOM 1505 H1 HOH A 502 8.406 0.510 1.151 1.00 0.00
+ATOM 1506 H2 HOH A 502 8.677 1.958 0.802 1.00 0.00
+ATOM 1507 O HOH A 503 8.037 29.172 10.537 1.00 0.00
+ATOM 1508 H1 HOH A 503 8.616 28.850 11.227 1.00 0.00
+ATOM 1509 H2 HOH A 503 7.515 29.853 10.961 1.00 0.00
+ATOM 1510 O HOH A 504 12.837 16.865 13.865 1.00 0.00
+ATOM 1511 H1 HOH A 504 12.469 15.985 13.937 1.00 0.00
+ATOM 1512 H2 HOH A 504 12.198 17.350 13.342 1.00 0.00
+ATOM 1513 O HOH A 505 8.427 28.591 27.797 1.00 0.00
+ATOM 1514 H1 HOH A 505 8.101 28.007 27.112 1.00 0.00
+ATOM 1515 H2 HOH A 505 8.025 28.264 28.602 1.00 0.00
+ATOM 1516 O HOH A 506 13.126 15.239 26.359 1.00 0.00
+ATOM 1517 H1 HOH A 506 13.004 14.290 26.336 1.00 0.00
+ATOM 1518 H2 HOH A 506 13.207 15.492 25.439 1.00 0.00
+ATOM 1519 O HOH A 507 5.506 0.180 20.897 1.00 0.00
+ATOM 1520 H1 HOH A 507 5.156 0.807 21.530 1.00 0.00
+ATOM 1521 H2 HOH A 507 5.368 -0.675 21.306 1.00 0.00
+ATOM 1522 O HOH A 508 14.675 7.800 5.355 1.00 0.00
+ATOM 1523 H1 HOH A 508 15.367 7.679 4.705 1.00 0.00
+ATOM 1524 H2 HOH A 508 14.404 6.911 5.584 1.00 0.00
+ATOM 1525 O HOH A 509 12.247 6.350 7.877 1.00 0.00
+ATOM 1526 H1 HOH A 509 13.068 5.923 7.634 1.00 0.00
+ATOM 1527 H2 HOH A 509 11.581 5.906 7.352 1.00 0.00
+ATOM 1528 O HOH A 510 10.778 6.215 29.966 1.00 0.00
+ATOM 1529 H1 HOH A 510 11.125 6.893 30.545 1.00 0.00
+ATOM 1530 H2 HOH A 510 10.158 6.676 29.400 1.00 0.00
+ATOM 1531 O HOH A 511 24.965 15.121 6.415 1.00 0.00
+ATOM 1532 H1 HOH A 511 24.076 15.348 6.141 1.00 0.00
+ATOM 1533 H2 HOH A 511 25.496 15.874 6.157 1.00 0.00
+ATOM 1534 O HOH A 512 19.381 7.550 12.792 1.00 0.00
+ATOM 1535 H1 HOH A 512 19.568 7.983 11.959 1.00 0.00
+ATOM 1536 H2 HOH A 512 18.984 8.232 13.334 1.00 0.00
+ATOM 1537 O HOH A 513 29.943 12.937 20.157 1.00 0.00
+ATOM 1538 H1 HOH A 513 29.245 13.553 19.933 1.00 0.00
+ATOM 1539 H2 HOH A 513 29.553 12.074 20.018 1.00 0.00
+ATOM 1540 O HOH A 514 23.441 8.104 14.600 1.00 0.00
+ATOM 1541 H1 HOH A 514 23.067 8.472 13.799 1.00 0.00
+ATOM 1542 H2 HOH A 514 23.075 7.221 14.652 1.00 0.00
+ATOM 1543 O HOH A 515 27.483 3.998 10.653 1.00 0.00
+ATOM 1544 H1 HOH A 515 27.341 4.298 9.756 1.00 0.00
+ATOM 1545 H2 HOH A 515 27.718 3.074 10.564 1.00 0.00
+ATOM 1546 O HOH A 516 23.846 7.915 11.133 1.00 0.00
+ATOM 1547 H1 HOH A 516 23.269 8.489 10.630 1.00 0.00
+ATOM 1548 H2 HOH A 516 24.507 7.628 10.503 1.00 0.00
+ATOM 1549 O HOH A 517 24.144 1.354 10.942 1.00 0.00
+ATOM 1550 H1 HOH A 517 23.228 1.473 11.192 1.00 0.00
+ATOM 1551 H2 HOH A 517 24.114 0.746 10.204 1.00 0.00
+ATOM 1552 O HOH A 518 22.829 21.850 29.902 1.00 0.00
+ATOM 1553 H1 HOH A 518 23.114 21.165 30.508 1.00 0.00
+ATOM 1554 H2 HOH A 518 23.402 21.750 29.142 1.00 0.00
+ATOM 1555 O HOH A 519 0.065 6.732 17.583 1.00 0.00
+ATOM 1556 H1 HOH A 519 0.783 7.336 17.772 1.00 0.00
+ATOM 1557 H2 HOH A 519 -0.278 7.025 16.739 1.00 0.00
+ATOM 1558 O HOH A 520 19.392 12.028 1.708 1.00 0.00
+ATOM 1559 H1 HOH A 520 18.449 12.123 1.573 1.00 0.00
+ATOM 1560 H2 HOH A 520 19.565 11.101 1.541 1.00 0.00
+ATOM 1561 O HOH A 521 18.627 4.894 12.508 1.00 0.00
+ATOM 1562 H1 HOH A 521 19.197 4.487 11.855 1.00 0.00
+ATOM 1563 H2 HOH A 521 19.001 5.765 12.644 1.00 0.00
+ATOM 1564 O HOH A 522 28.225 23.327 14.868 1.00 0.00
+ATOM 1565 H1 HOH A 522 27.568 23.457 14.185 1.00 0.00
+ATOM 1566 H2 HOH A 522 29.040 23.169 14.390 1.00 0.00
+ATOM 1567 O HOH A 523 27.765 2.789 3.949 1.00 0.00
+ATOM 1568 H1 HOH A 523 28.220 2.022 3.601 1.00 0.00
+ATOM 1569 H2 HOH A 523 27.045 2.939 3.337 1.00 0.00
+ATOM 1570 O HOH A 524 15.874 7.021 0.660 1.00 0.00
+ATOM 1571 H1 HOH A 524 15.207 6.856 1.327 1.00 0.00
+ATOM 1572 H2 HOH A 524 16.461 7.661 1.061 1.00 0.00
+ATOM 1573 O HOH A 525 19.538 17.244 26.646 1.00 0.00
+ATOM 1574 H1 HOH A 525 20.296 16.877 26.191 1.00 0.00
+ATOM 1575 H2 HOH A 525 19.542 16.816 27.502 1.00 0.00
+ATOM 1576 O HOH A 526 25.944 5.440 14.768 1.00 0.00
+ATOM 1577 H1 HOH A 526 26.163 5.843 13.928 1.00 0.00
+ATOM 1578 H2 HOH A 526 25.767 4.524 14.556 1.00 0.00
+ATOM 1579 O HOH A 527 25.455 6.974 5.499 1.00 0.00
+ATOM 1580 H1 HOH A 527 24.890 6.211 5.378 1.00 0.00
+ATOM 1581 H2 HOH A 527 25.768 7.183 4.618 1.00 0.00
+ATOM 1582 O HOH A 528 0.467 22.895 13.258 1.00 0.00
+ATOM 1583 H1 HOH A 528 0.217 21.987 13.088 1.00 0.00
+ATOM 1584 H2 HOH A 528 1.364 22.840 13.587 1.00 0.00
+ATOM 1585 O HOH A 529 14.802 11.263 20.495 1.00 0.00
+ATOM 1586 H1 HOH A 529 14.125 11.736 20.011 1.00 0.00
+ATOM 1587 H2 HOH A 529 15.382 11.949 20.828 1.00 0.00
+ATOM 1588 O HOH A 530 18.470 23.808 9.188 1.00 0.00
+ATOM 1589 H1 HOH A 530 18.842 24.620 8.846 1.00 0.00
+ATOM 1590 H2 HOH A 530 18.919 23.115 8.704 1.00 0.00
+ATOM 1591 O HOH A 531 16.712 7.010 3.886 1.00 0.00
+ATOM 1592 H1 HOH A 531 17.201 7.519 3.239 1.00 0.00
+ATOM 1593 H2 HOH A 531 16.789 6.104 3.586 1.00 0.00
+ATOM 1594 O HOH A 532 5.620 3.920 17.962 1.00 0.00
+ATOM 1595 H1 HOH A 532 6.134 3.419 18.594 1.00 0.00
+ATOM 1596 H2 HOH A 532 5.114 3.260 17.487 1.00 0.00
+ATOM 1597 O HOH A 533 25.301 5.621 19.739 1.00 0.00
+ATOM 1598 H1 HOH A 533 26.176 5.286 19.543 1.00 0.00
+ATOM 1599 H2 HOH A 533 24.926 5.828 18.883 1.00 0.00
+ATOM 1600 O HOH A 534 10.512 7.139 20.914 1.00 0.00
+ATOM 1601 H1 HOH A 534 11.352 6.797 20.606 1.00 0.00
+ATOM 1602 H2 HOH A 534 10.633 7.259 21.856 1.00 0.00
+ATOM 1603 O HOH A 535 5.435 8.929 13.346 1.00 0.00
+ATOM 1604 H1 HOH A 535 4.549 8.848 13.698 1.00 0.00
+ATOM 1605 H2 HOH A 535 5.411 9.727 12.817 1.00 0.00
+ATOM 1606 O HOH A 536 29.537 0.704 3.376 1.00 0.00
+ATOM 1607 H1 HOH A 536 30.200 0.767 2.689 1.00 0.00
+ATOM 1608 H2 HOH A 536 29.147 -0.162 3.254 1.00 0.00
+ATOM 1609 O HOH A 537 19.125 11.325 13.836 1.00 0.00
+ATOM 1610 H1 HOH A 537 18.735 11.403 12.965 1.00 0.00
+ATOM 1611 H2 HOH A 537 18.767 12.064 14.327 1.00 0.00
+ATOM 1612 O HOH A 538 23.455 16.618 17.920 1.00 0.00
+ATOM 1613 H1 HOH A 538 23.014 17.250 17.352 1.00 0.00
+ATOM 1614 H2 HOH A 538 22.847 16.484 18.647 1.00 0.00
+ATOM 1615 O HOH A 539 1.247 25.386 11.089 1.00 0.00
+ATOM 1616 H1 HOH A 539 1.888 24.803 10.682 1.00 0.00
+ATOM 1617 H2 HOH A 539 0.445 24.866 11.137 1.00 0.00
+ATOM 1618 O HOH A 540 0.563 3.441 2.106 1.00 0.00
+ATOM 1619 H1 HOH A 540 0.908 3.946 1.370 1.00 0.00
+ATOM 1620 H2 HOH A 540 -0.376 3.374 1.932 1.00 0.00
+ATOM 1621 O HOH A 541 25.457 23.005 6.347 1.00 0.00
+ATOM 1622 H1 HOH A 541 26.168 22.596 6.841 1.00 0.00
+ATOM 1623 H2 HOH A 541 25.830 23.169 5.481 1.00 0.00
+ATOM 1624 O HOH A 542 19.833 12.166 4.840 1.00 0.00
+ATOM 1625 H1 HOH A 542 20.292 12.326 5.664 1.00 0.00
+ATOM 1626 H2 HOH A 542 19.559 13.034 4.545 1.00 0.00
+ATOM 1627 O HOH A 543 18.021 7.011 27.219 1.00 0.00
+ATOM 1628 H1 HOH A 543 17.330 6.565 27.708 1.00 0.00
+ATOM 1629 H2 HOH A 543 18.104 6.509 26.408 1.00 0.00
+ATOM 1630 O HOH A 544 25.565 11.136 15.475 1.00 0.00
+ATOM 1631 H1 HOH A 544 25.123 10.601 16.134 1.00 0.00
+ATOM 1632 H2 HOH A 544 24.863 11.646 15.070 1.00 0.00
+ATOM 1633 O HOH A 545 1.700 14.567 5.654 1.00 0.00
+ATOM 1634 H1 HOH A 545 1.078 14.517 4.927 1.00 0.00
+ATOM 1635 H2 HOH A 545 1.766 13.668 5.975 1.00 0.00
+ATOM 1636 O HOH A 546 26.747 3.618 17.862 1.00 0.00
+ATOM 1637 H1 HOH A 546 26.470 4.087 17.075 1.00 0.00
+ATOM 1638 H2 HOH A 546 26.051 2.981 18.020 1.00 0.00
+ATOM 1639 O HOH A 547 21.630 19.491 1.203 1.00 0.00
+ATOM 1640 H1 HOH A 547 22.408 19.087 1.586 1.00 0.00
+ATOM 1641 H2 HOH A 547 21.390 20.183 1.819 1.00 0.00
+ATOM 1642 O HOH A 548 19.900 7.787 29.234 1.00 0.00
+ATOM 1643 H1 HOH A 548 19.460 7.522 28.426 1.00 0.00
+ATOM 1644 H2 HOH A 548 19.278 7.573 29.928 1.00 0.00
+ATOM 1645 O HOH A 549 29.222 23.770 5.838 1.00 0.00
+ATOM 1646 H1 HOH A 549 29.370 24.323 5.071 1.00 0.00
+ATOM 1647 H2 HOH A 549 29.435 22.885 5.541 1.00 0.00
+ATOM 1648 O HOH A 550 21.271 0.760 8.583 1.00 0.00
+ATOM 1649 H1 HOH A 550 21.404 1.104 9.466 1.00 0.00
+ATOM 1650 H2 HOH A 550 20.596 0.089 8.687 1.00 0.00
+ATOM 1651 O HOH A 551 24.188 4.434 29.275 1.00 0.00
+ATOM 1652 H1 HOH A 551 23.924 5.026 28.571 1.00 0.00
+ATOM 1653 H2 HOH A 551 23.439 4.422 29.872 1.00 0.00
+ATOM 1654 O HOH A 552 27.025 0.619 23.356 1.00 0.00
+ATOM 1655 H1 HOH A 552 26.116 0.377 23.177 1.00 0.00
+ATOM 1656 H2 HOH A 552 27.463 -0.212 23.540 1.00 0.00
+ATOM 1657 O HOH A 553 27.059 20.355 13.533 1.00 0.00
+ATOM 1658 H1 HOH A 553 26.210 20.070 13.196 1.00 0.00
+ATOM 1659 H2 HOH A 553 27.437 19.569 13.927 1.00 0.00
+ATOM 1660 O HOH A 554 23.367 5.049 11.815 1.00 0.00
+ATOM 1661 H1 HOH A 554 23.769 5.885 11.577 1.00 0.00
+ATOM 1662 H2 HOH A 554 24.108 4.469 11.993 1.00 0.00
+ATOM 1663 O HOH A 555 24.980 1.033 20.113 1.00 0.00
+ATOM 1664 H1 HOH A 555 24.677 1.401 19.283 1.00 0.00
+ATOM 1665 H2 HOH A 555 24.480 1.502 20.781 1.00 0.00
+ATOM 1666 O HOH A 556 22.536 23.917 16.269 1.00 0.00
+ATOM 1667 H1 HOH A 556 23.324 23.830 16.805 1.00 0.00
+ATOM 1668 H2 HOH A 556 22.863 24.071 15.383 1.00 0.00
+ATOM 1669 O HOH A 557 26.326 7.497 23.942 1.00 0.00
+ATOM 1670 H1 HOH A 557 26.306 6.757 24.548 1.00 0.00
+ATOM 1671 H2 HOH A 557 27.109 7.989 24.190 1.00 0.00
+ATOM 1672 O HOH A 558 0.178 11.837 11.606 1.00 0.00
+ATOM 1673 H1 HOH A 558 0.445 11.609 12.496 1.00 0.00
+ATOM 1674 H2 HOH A 558 0.904 12.357 11.263 1.00 0.00
+ATOM 1675 O HOH A 559 25.741 19.150 8.180 1.00 0.00
+ATOM 1676 H1 HOH A 559 24.854 19.132 8.539 1.00 0.00
+ATOM 1677 H2 HOH A 559 26.191 18.428 8.617 1.00 0.00
+ATOM 1678 O HOH A 560 16.658 9.573 7.100 1.00 0.00
+ATOM 1679 H1 HOH A 560 16.290 9.106 6.349 1.00 0.00
+ATOM 1680 H2 HOH A 560 17.562 9.265 7.155 1.00 0.00
+ATOM 1681 O HOH A 561 18.347 25.751 6.043 1.00 0.00
+ATOM 1682 H1 HOH A 561 18.870 25.004 5.751 1.00 0.00
+ATOM 1683 H2 HOH A 561 17.601 25.770 5.444 1.00 0.00
+ATOM 1684 O HOH A 562 4.797 25.817 5.248 1.00 0.00
+ATOM 1685 H1 HOH A 562 4.357 26.641 5.460 1.00 0.00
+ATOM 1686 H2 HOH A 562 4.084 25.199 5.088 1.00 0.00
+ATOM 1687 O HOH A 563 23.246 23.170 10.492 1.00 0.00
+ATOM 1688 H1 HOH A 563 22.975 23.729 9.763 1.00 0.00
+ATOM 1689 H2 HOH A 563 22.555 22.511 10.557 1.00 0.00
+ATOM 1690 O HOH A 564 25.742 26.518 16.000 1.00 0.00
+ATOM 1691 H1 HOH A 564 25.544 25.623 15.726 1.00 0.00
+ATOM 1692 H2 HOH A 564 24.890 26.897 16.216 1.00 0.00
+ATOM 1693 O HOH A 565 0.035 6.339 7.289 1.00 0.00
+ATOM 1694 H1 HOH A 565 -0.543 5.898 6.665 1.00 0.00
+ATOM 1695 H2 HOH A 565 0.713 6.741 6.745 1.00 0.00
+ATOM 1696 O HOH A 566 5.415 1.643 14.101 1.00 0.00
+ATOM 1697 H1 HOH A 566 6.357 1.550 13.954 1.00 0.00
+ATOM 1698 H2 HOH A 566 5.124 2.249 13.420 1.00 0.00
+ATOM 1699 O HOH A 567 20.983 11.355 28.104 1.00 0.00
+ATOM 1700 H1 HOH A 567 21.489 10.743 28.638 1.00 0.00
+ATOM 1701 H2 HOH A 567 21.476 11.424 27.286 1.00 0.00
+ATOM 1702 O HOH A 568 12.045 3.793 0.309 1.00 0.00
+ATOM 1703 H1 HOH A 568 11.453 4.516 0.102 1.00 0.00
+ATOM 1704 H2 HOH A 568 12.720 3.834 -0.369 1.00 0.00
+ATOM 1705 O HOH A 569 24.464 2.091 17.566 1.00 0.00
+ATOM 1706 H1 HOH A 569 24.702 2.188 16.644 1.00 0.00
+ATOM 1707 H2 HOH A 569 23.924 1.301 17.593 1.00 0.00
+ATOM 1708 O HOH A 570 8.554 4.403 19.428 1.00 0.00
+ATOM 1709 H1 HOH A 570 9.161 4.100 20.104 1.00 0.00
+ATOM 1710 H2 HOH A 570 7.819 3.791 19.475 1.00 0.00
+ATOM 1711 O HOH A 571 27.678 7.234 28.493 1.00 0.00
+ATOM 1712 H1 HOH A 571 28.197 8.008 28.273 1.00 0.00
+ATOM 1713 H2 HOH A 571 27.518 6.804 27.653 1.00 0.00
+ATOM 1714 O HOH A 572 21.238 1.734 11.050 1.00 0.00
+ATOM 1715 H1 HOH A 572 21.061 1.752 11.990 1.00 0.00
+ATOM 1716 H2 HOH A 572 21.102 2.637 10.763 1.00 0.00
+ATOM 1717 O HOH A 573 22.121 6.228 16.461 1.00 0.00
+ATOM 1718 H1 HOH A 573 21.580 6.822 16.981 1.00 0.00
+ATOM 1719 H2 HOH A 573 21.685 6.188 15.610 1.00 0.00
+ATOM 1720 O HOH A 574 17.050 9.781 30.095 1.00 0.00
+ATOM 1721 H1 HOH A 574 16.937 10.718 30.250 1.00 0.00
+ATOM 1722 H2 HOH A 574 17.364 9.723 29.192 1.00 0.00
+ATOM 1723 O HOH A 575 27.999 1.548 9.296 1.00 0.00
+ATOM 1724 H1 HOH A 575 27.673 0.778 9.761 1.00 0.00
+ATOM 1725 H2 HOH A 575 27.590 1.498 8.432 1.00 0.00
+ATOM 1726 O HOH A 576 4.189 19.265 15.562 1.00 0.00
+ATOM 1727 H1 HOH A 576 3.279 19.463 15.341 1.00 0.00
+ATOM 1728 H2 HOH A 576 4.241 19.397 16.508 1.00 0.00
+ATOM 1729 O HOH A 577 21.576 16.092 19.461 1.00 0.00
+ATOM 1730 H1 HOH A 577 21.263 16.559 20.235 1.00 0.00
+ATOM 1731 H2 HOH A 577 22.032 15.326 19.810 1.00 0.00
+ATOM 1732 O HOH A 578 24.593 12.808 18.059 1.00 0.00
+ATOM 1733 H1 HOH A 578 25.335 12.296 17.736 1.00 0.00
+ATOM 1734 H2 HOH A 578 24.993 13.523 18.555 1.00 0.00
+ATOM 1735 O HOH A 579 2.700 4.094 21.871 1.00 0.00
+ATOM 1736 H1 HOH A 579 2.310 3.591 21.156 1.00 0.00
+ATOM 1737 H2 HOH A 579 3.004 4.902 21.456 1.00 0.00
+ATOM 1738 O HOH A 580 29.871 22.489 23.719 1.00 0.00
+ATOM 1739 H1 HOH A 580 30.524 22.015 23.205 1.00 0.00
+ATOM 1740 H2 HOH A 580 29.127 22.593 23.125 1.00 0.00
+ATOM 1741 O HOH A 581 22.976 29.775 6.680 1.00 0.00
+ATOM 1742 H1 HOH A 581 22.322 30.112 7.292 1.00 0.00
+ATOM 1743 H2 HOH A 581 23.648 29.383 7.239 1.00 0.00
+ATOM 1744 O HOH A 582 30.036 9.360 7.347 1.00 0.00
+ATOM 1745 H1 HOH A 582 29.100 9.258 7.519 1.00 0.00
+ATOM 1746 H2 HOH A 582 30.176 8.915 6.512 1.00 0.00
+ATOM 1747 O HOH A 583 12.144 7.460 12.222 1.00 0.00
+ATOM 1748 H1 HOH A 583 13.084 7.435 12.043 1.00 0.00
+ATOM 1749 H2 HOH A 583 11.971 6.654 12.708 1.00 0.00
+ATOM 1750 O HOH A 584 22.261 12.366 11.483 1.00 0.00
+ATOM 1751 H1 HOH A 584 21.756 13.158 11.299 1.00 0.00
+ATOM 1752 H2 HOH A 584 22.212 11.857 10.674 1.00 0.00
+ATOM 1753 O HOH A 585 27.998 8.939 18.713 1.00 0.00
+ATOM 1754 H1 HOH A 585 28.889 8.791 19.032 1.00 0.00
+ATOM 1755 H2 HOH A 585 27.446 8.412 19.291 1.00 0.00
+ATOM 1756 O HOH A 586 25.939 21.103 28.936 1.00 0.00
+ATOM 1757 H1 HOH A 586 25.434 21.022 28.128 1.00 0.00
+ATOM 1758 H2 HOH A 586 26.441 21.911 28.826 1.00 0.00
+ATOM 1759 O HOH A 587 2.641 8.931 8.634 1.00 0.00
+ATOM 1760 H1 HOH A 587 3.064 9.133 9.469 1.00 0.00
+ATOM 1761 H2 HOH A 587 1.775 9.332 8.701 1.00 0.00
+ATOM 1762 O HOH A 588 1.971 8.256 18.427 1.00 0.00
+ATOM 1763 H1 HOH A 588 2.822 8.660 18.595 1.00 0.00
+ATOM 1764 H2 HOH A 588 1.413 8.566 19.140 1.00 0.00
+ATOM 1765 O HOH A 589 27.508 5.962 12.676 1.00 0.00
+ATOM 1766 H1 HOH A 589 27.639 5.137 12.208 1.00 0.00
+ATOM 1767 H2 HOH A 589 27.437 6.621 11.985 1.00 0.00
+ATOM 1768 O HOH A 590 6.070 3.509 3.335 1.00 0.00
+ATOM 1769 H1 HOH A 590 5.717 4.373 3.549 1.00 0.00
+ATOM 1770 H2 HOH A 590 5.380 3.090 2.820 1.00 0.00
+ATOM 1771 O HOH A 591 20.167 3.253 7.174 1.00 0.00
+ATOM 1772 H1 HOH A 591 20.793 2.687 7.627 1.00 0.00
+ATOM 1773 H2 HOH A 591 19.433 3.334 7.782 1.00 0.00
+ATOM 1774 O HOH A 592 16.852 29.666 10.620 1.00 0.00
+ATOM 1775 H1 HOH A 592 16.325 29.080 11.163 1.00 0.00
+ATOM 1776 H2 HOH A 592 16.283 29.889 9.884 1.00 0.00
+ATOM 1777 O HOH A 593 5.891 10.285 5.364 1.00 0.00
+ATOM 1778 H1 HOH A 593 5.640 10.841 6.102 1.00 0.00
+ATOM 1779 H2 HOH A 593 5.877 10.870 4.607 1.00 0.00
+ATOM 1780 O HOH A 594 22.055 27.852 21.378 1.00 0.00
+ATOM 1781 H1 HOH A 594 22.296 27.317 20.622 1.00 0.00
+ATOM 1782 H2 HOH A 594 22.412 28.719 21.182 1.00 0.00
+ATOM 1783 O HOH A 595 26.009 28.455 20.577 1.00 0.00
+ATOM 1784 H1 HOH A 595 25.392 27.873 20.132 1.00 0.00
+ATOM 1785 H2 HOH A 595 25.683 29.336 20.392 1.00 0.00
+ATOM 1786 O HOH A 596 15.956 15.949 0.675 1.00 0.00
+ATOM 1787 H1 HOH A 596 15.074 15.611 0.828 1.00 0.00
+ATOM 1788 H2 HOH A 596 16.395 15.257 0.180 1.00 0.00
+ATOM 1789 O HOH A 597 22.169 7.772 8.635 1.00 0.00
+ATOM 1790 H1 HOH A 597 23.083 7.488 8.603 1.00 0.00
+ATOM 1791 H2 HOH A 597 22.132 8.528 8.049 1.00 0.00
+ATOM 1792 O HOH A 598 24.391 10.902 7.238 1.00 0.00
+ATOM 1793 H1 HOH A 598 24.699 11.349 8.026 1.00 0.00
+ATOM 1794 H2 HOH A 598 25.103 11.010 6.607 1.00 0.00
+ATOM 1795 O HOH A 599 20.471 27.602 16.502 1.00 0.00
+ATOM 1796 H1 HOH A 599 20.019 28.412 16.740 1.00 0.00
+ATOM 1797 H2 HOH A 599 19.917 26.905 16.852 1.00 0.00
+ATOM 1798 O HOH A 600 17.184 24.490 11.594 1.00 0.00
+ATOM 1799 H1 HOH A 600 17.138 24.096 10.723 1.00 0.00
+ATOM 1800 H2 HOH A 600 17.881 25.143 11.526 1.00 0.00
+ATOM 1801 O HOH A 601 27.115 7.927 10.759 1.00 0.00
+ATOM 1802 H1 HOH A 601 26.674 8.664 11.182 1.00 0.00
+ATOM 1803 H2 HOH A 601 27.290 8.232 9.868 1.00 0.00
+ATOM 1804 O HOH A 602 24.435 8.237 0.166 1.00 0.00
+ATOM 1805 H1 HOH A 602 25.004 8.837 -0.316 1.00 0.00
+ATOM 1806 H2 HOH A 602 24.954 7.973 0.926 1.00 0.00
+ATOM 1807 O HOH A 603 27.669 17.838 20.434 1.00 0.00
+ATOM 1808 H1 HOH A 603 27.014 17.925 21.127 1.00 0.00
+ATOM 1809 H2 HOH A 603 27.797 18.730 20.111 1.00 0.00
+ATOM 1810 O HOH A 604 20.450 5.729 5.951 1.00 0.00
+ATOM 1811 H1 HOH A 604 20.694 4.943 6.439 1.00 0.00
+ATOM 1812 H2 HOH A 604 21.285 6.104 5.668 1.00 0.00
+ATOM 1813 O HOH A 605 4.103 17.238 20.904 1.00 0.00
+ATOM 1814 H1 HOH A 605 3.562 17.634 20.221 1.00 0.00
+ATOM 1815 H2 HOH A 605 4.789 17.885 21.072 1.00 0.00
+ATOM 1816 O HOH A 606 23.045 25.703 7.748 1.00 0.00
+ATOM 1817 H1 HOH A 606 22.221 26.119 7.495 1.00 0.00
+ATOM 1818 H2 HOH A 606 23.063 24.884 7.253 1.00 0.00
+ATOM 1819 O HOH A 607 15.075 3.114 11.973 1.00 0.00
+ATOM 1820 H1 HOH A 607 15.935 2.706 11.870 1.00 0.00
+ATOM 1821 H2 HOH A 607 14.581 2.500 12.517 1.00 0.00
+ATOM 1822 O HOH A 608 1.259 6.815 14.163 1.00 0.00
+ATOM 1823 H1 HOH A 608 0.371 6.742 14.510 1.00 0.00
+ATOM 1824 H2 HOH A 608 1.552 7.685 14.433 1.00 0.00
+ATOM 1825 O HOH A 609 1.208 18.336 8.159 1.00 0.00
+ATOM 1826 H1 HOH A 609 1.791 18.464 8.908 1.00 0.00
+ATOM 1827 H2 HOH A 609 0.418 17.946 8.533 1.00 0.00
+ATOM 1828 O HOH A 610 10.855 18.047 20.564 1.00 0.00
+ATOM 1829 H1 HOH A 610 11.521 17.881 19.897 1.00 0.00
+ATOM 1830 H2 HOH A 610 10.697 17.192 20.964 1.00 0.00
+ATOM 1831 O HOH A 611 25.333 13.507 11.581 1.00 0.00
+ATOM 1832 H1 HOH A 611 25.037 14.235 12.127 1.00 0.00
+ATOM 1833 H2 HOH A 611 26.123 13.187 12.017 1.00 0.00
+ATOM 1834 O HOH A 612 27.116 27.860 14.300 1.00 0.00
+ATOM 1835 H1 HOH A 612 26.634 27.353 14.953 1.00 0.00
+ATOM 1836 H2 HOH A 612 28.014 27.885 14.630 1.00 0.00
+ATOM 1837 O HOH A 613 24.792 2.119 5.899 1.00 0.00
+ATOM 1838 H1 HOH A 613 24.188 1.376 5.912 1.00 0.00
+ATOM 1839 H2 HOH A 613 25.662 1.720 5.904 1.00 0.00
+ATOM 1840 O HOH A 614 19.422 15.172 16.093 1.00 0.00
+ATOM 1841 H1 HOH A 614 20.237 14.677 16.006 1.00 0.00
+ATOM 1842 H2 HOH A 614 19.704 16.058 16.321 1.00 0.00
+ATOM 1843 O HOH A 615 27.770 13.603 3.847 1.00 0.00
+ATOM 1844 H1 HOH A 615 27.743 13.846 4.772 1.00 0.00
+ATOM 1845 H2 HOH A 615 27.905 14.431 3.385 1.00 0.00
+ATOM 1846 O HOH A 616 5.173 14.523 16.378 1.00 0.00
+ATOM 1847 H1 HOH A 616 5.845 14.441 17.054 1.00 0.00
+ATOM 1848 H2 HOH A 616 4.424 14.912 16.829 1.00 0.00
+ATOM 1849 O HOH A 617 22.851 14.388 29.286 1.00 0.00
+ATOM 1850 H1 HOH A 617 23.077 15.298 29.481 1.00 0.00
+ATOM 1851 H2 HOH A 617 22.344 14.436 28.476 1.00 0.00
+ATOM 1852 O HOH A 618 24.509 3.790 8.337 1.00 0.00
+ATOM 1853 H1 HOH A 618 24.670 3.130 7.663 1.00 0.00
+ATOM 1854 H2 HOH A 618 25.373 3.967 8.711 1.00 0.00
+ATOM 1855 O HOH A 619 27.896 15.964 1.814 1.00 0.00
+ATOM 1856 H1 HOH A 619 27.067 15.499 1.695 1.00 0.00
+ATOM 1857 H2 HOH A 619 28.274 16.008 0.936 1.00 0.00
+ATOM 1858 O HOH A 620 21.425 5.963 13.726 1.00 0.00
+ATOM 1859 H1 HOH A 620 20.749 6.458 13.263 1.00 0.00
+ATOM 1860 H2 HOH A 620 22.043 5.704 13.042 1.00 0.00
+ATOM 1861 O HOH A 621 4.410 10.874 1.048 1.00 0.00
+ATOM 1862 H1 HOH A 621 3.704 11.447 1.347 1.00 0.00
+ATOM 1863 H2 HOH A 621 5.128 11.038 1.660 1.00 0.00
+ATOM 1864 O HOH A 622 17.953 17.179 11.296 1.00 0.00
+ATOM 1865 H1 HOH A 622 17.910 16.243 11.099 1.00 0.00
+ATOM 1866 H2 HOH A 622 18.822 17.302 11.680 1.00 0.00
+ATOM 1867 O HOH A 623 25.485 11.968 9.406 1.00 0.00
+ATOM 1868 H1 HOH A 623 25.124 12.516 10.103 1.00 0.00
+ATOM 1869 H2 HOH A 623 26.284 11.598 9.781 1.00 0.00
+ATOM 1870 O HOH A 624 27.242 4.974 8.061 1.00 0.00
+ATOM 1871 H1 HOH A 624 27.395 5.895 8.274 1.00 0.00
+ATOM 1872 H2 HOH A 624 27.565 4.879 7.165 1.00 0.00
+ATOM 1873 O HOH A 625 24.143 8.975 24.376 1.00 0.00
+ATOM 1874 H1 HOH A 625 23.467 8.434 23.969 1.00 0.00
+ATOM 1875 H2 HOH A 625 24.925 8.423 24.376 1.00 0.00
+ATOM 1876 O HOH A 626 16.790 18.425 1.681 1.00 0.00
+ATOM 1877 H1 HOH A 626 16.726 17.534 1.337 1.00 0.00
+ATOM 1878 H2 HOH A 626 17.417 18.860 1.104 1.00 0.00
+ATOM 1879 O HOH A 627 22.853 13.576 19.960 1.00 0.00
+ATOM 1880 H1 HOH A 627 23.565 13.275 19.395 1.00 0.00
+ATOM 1881 H2 HOH A 627 22.111 13.017 19.729 1.00 0.00
+ATOM 1882 O HOH A 628 23.263 0.473 14.225 1.00 0.00
+ATOM 1883 H1 HOH A 628 23.708 -0.234 13.758 1.00 0.00
+ATOM 1884 H2 HOH A 628 23.953 1.109 14.412 1.00 0.00
+ATOM 1885 O HOH A 629 8.518 18.929 4.694 1.00 0.00
+ATOM 1886 H1 HOH A 629 8.449 17.999 4.910 1.00 0.00
+ATOM 1887 H2 HOH A 629 7.878 19.061 3.995 1.00 0.00
+ATOM 1888 O HOH A 630 0.919 12.202 3.513 1.00 0.00
+ATOM 1889 H1 HOH A 630 0.771 12.864 2.838 1.00 0.00
+ATOM 1890 H2 HOH A 630 0.249 11.538 3.349 1.00 0.00
+ATOM 1891 O HOH A 631 16.266 5.667 11.805 1.00 0.00
+ATOM 1892 H1 HOH A 631 17.160 5.357 11.945 1.00 0.00
+ATOM 1893 H2 HOH A 631 15.731 4.874 11.826 1.00 0.00
+ATOM 1894 O HOH A 632 25.265 2.526 15.150 1.00 0.00
+ATOM 1895 H1 HOH A 632 26.164 2.202 15.214 1.00 0.00
+ATOM 1896 H2 HOH A 632 25.117 2.639 14.211 1.00 0.00
+ATOM 1897 O HOH A 633 26.041 9.774 12.421 1.00 0.00
+ATOM 1898 H1 HOH A 633 26.357 9.106 13.030 1.00 0.00
+ATOM 1899 H2 HOH A 633 25.104 9.842 12.605 1.00 0.00
+ATOM 1900 O HOH A 634 23.025 8.438 3.505 1.00 0.00
+ATOM 1901 H1 HOH A 634 23.219 9.374 3.450 1.00 0.00
+ATOM 1902 H2 HOH A 634 23.442 8.154 4.319 1.00 0.00
+ATOM 1903 O HOH A 635 18.401 1.771 4.507 1.00 0.00
+ATOM 1904 H1 HOH A 635 18.176 1.036 5.077 1.00 0.00
+ATOM 1905 H2 HOH A 635 19.357 1.811 4.534 1.00 0.00
+ATOM 1906 O HOH A 636 27.993 9.217 25.419 1.00 0.00
+ATOM 1907 H1 HOH A 636 28.584 9.268 26.170 1.00 0.00
+ATOM 1908 H2 HOH A 636 27.480 10.024 25.462 1.00 0.00
+ATOM 1909 O HOH A 637 29.412 20.469 12.483 1.00 0.00
+ATOM 1910 H1 HOH A 637 28.520 20.477 12.830 1.00 0.00
+ATOM 1911 H2 HOH A 637 29.300 20.455 11.533 1.00 0.00
+ATOM 1912 O HOH A 638 19.914 8.371 10.066 1.00 0.00
+ATOM 1913 H1 HOH A 638 19.914 9.255 9.699 1.00 0.00
+ATOM 1914 H2 HOH A 638 20.618 7.919 9.603 1.00 0.00
+ATOM 1915 O HOH A 639 22.696 11.374 26.152 1.00 0.00
+ATOM 1916 H1 HOH A 639 22.768 10.560 25.653 1.00 0.00
+ATOM 1917 H2 HOH A 639 23.588 11.552 26.451 1.00 0.00
+ATOM 1918 O HOH A 640 22.347 17.827 13.728 1.00 0.00
+ATOM 1919 H1 HOH A 640 22.483 18.561 14.326 1.00 0.00
+ATOM 1920 H2 HOH A 640 21.500 18.004 13.318 1.00 0.00
+ATOM 1921 O HOH A 641 18.558 18.930 24.682 1.00 0.00
+ATOM 1922 H1 HOH A 641 18.798 18.304 25.366 1.00 0.00
+ATOM 1923 H2 HOH A 641 19.357 19.432 24.525 1.00 0.00
+ATOM 1924 O HOH A 642 0.983 11.788 6.466 1.00 0.00
+ATOM 1925 H1 HOH A 642 0.810 11.573 5.549 1.00 0.00
+ATOM 1926 H2 HOH A 642 0.842 10.966 6.936 1.00 0.00
+ATOM 1927 O HOH A 643 18.549 6.239 8.946 1.00 0.00
+ATOM 1928 H1 HOH A 643 18.691 6.309 8.002 1.00 0.00
+ATOM 1929 H2 HOH A 643 18.863 7.071 9.299 1.00 0.00
+ATOM 1930 O HOH A 644 17.587 2.121 11.699 1.00 0.00
+ATOM 1931 H1 HOH A 644 17.540 1.929 12.636 1.00 0.00
+ATOM 1932 H2 HOH A 644 17.446 1.276 11.274 1.00 0.00
+ATOM 1933 O HOH A 645 23.092 6.049 2.286 1.00 0.00
+ATOM 1934 H1 HOH A 645 23.122 6.967 2.555 1.00 0.00
+ATOM 1935 H2 HOH A 645 22.581 6.052 1.477 1.00 0.00
+ATOM 1936 O HOH A 646 19.434 29.022 0.869 1.00 0.00
+ATOM 1937 H1 HOH A 646 20.391 29.014 0.863 1.00 0.00
+ATOM 1938 H2 HOH A 646 19.194 28.502 1.636 1.00 0.00
+ATOM 1939 O HOH A 647 23.097 4.585 26.617 1.00 0.00
+ATOM 1940 H1 HOH A 647 23.797 4.157 26.125 1.00 0.00
+ATOM 1941 H2 HOH A 647 22.460 4.845 25.952 1.00 0.00
+ATOM 1942 O HOH A 648 29.407 21.307 16.803 1.00 0.00
+ATOM 1943 H1 HOH A 648 29.123 22.119 16.383 1.00 0.00
+ATOM 1944 H2 HOH A 648 30.296 21.492 17.105 1.00 0.00
+ATOM 1945 O HOH A 649 30.004 3.316 8.735 1.00 0.00
+ATOM 1946 H1 HOH A 649 29.292 2.691 8.872 1.00 0.00
+ATOM 1947 H2 HOH A 649 29.628 4.164 8.969 1.00 0.00
+ATOM 1948 O HOH A 650 7.927 0.933 7.061 1.00 0.00
+ATOM 1949 H1 HOH A 650 8.390 1.408 7.751 1.00 0.00
+ATOM 1950 H2 HOH A 650 7.616 1.616 6.467 1.00 0.00
+ATOM 1951 O HOH A 651 26.067 6.206 2.873 1.00 0.00
+ATOM 1952 H1 HOH A 651 26.780 6.480 2.296 1.00 0.00
+ATOM 1953 H2 HOH A 651 25.480 5.705 2.307 1.00 0.00
+ATOM 1954 O HOH A 652 25.416 20.819 1.532 1.00 0.00
+ATOM 1955 H1 HOH A 652 25.504 21.004 0.597 1.00 0.00
+ATOM 1956 H2 HOH A 652 26.228 20.369 1.765 1.00 0.00
+ATOM 1957 O HOH A 653 28.370 5.471 19.301 1.00 0.00
+ATOM 1958 H1 HOH A 653 28.808 5.997 18.632 1.00 0.00
+ATOM 1959 H2 HOH A 653 28.064 4.694 18.833 1.00 0.00
+ATOM 1960 O HOH A 654 13.710 0.812 28.794 1.00 0.00
+ATOM 1961 H1 HOH A 654 12.813 0.679 29.099 1.00 0.00
+ATOM 1962 H2 HOH A 654 14.249 0.696 29.577 1.00 0.00
+ATOM 1963 O HOH A 655 20.946 4.388 17.755 1.00 0.00
+ATOM 1964 H1 HOH A 655 20.586 3.910 17.008 1.00 0.00
+ATOM 1965 H2 HOH A 655 21.528 5.040 17.364 1.00 0.00
+ATOM 1966 O HOH A 656 19.556 13.459 29.320 1.00 0.00
+ATOM 1967 H1 HOH A 656 19.625 12.937 30.120 1.00 0.00
+ATOM 1968 H2 HOH A 656 19.943 12.908 28.640 1.00 0.00
+ATOM 1969 O HOH A 657 29.409 9.781 1.216 1.00 0.00
+ATOM 1970 H1 HOH A 657 29.787 9.621 0.352 1.00 0.00
+ATOM 1971 H2 HOH A 657 28.892 8.996 1.401 1.00 0.00
+ATOM 1972 O HOH A 658 23.818 16.793 29.714 1.00 0.00
+ATOM 1973 H1 HOH A 658 23.781 17.386 30.464 1.00 0.00
+ATOM 1974 H2 HOH A 658 24.659 16.983 29.298 1.00 0.00
+ATOM 1975 O HOH A 659 2.607 16.389 27.605 1.00 0.00
+ATOM 1976 H1 HOH A 659 2.373 16.046 26.743 1.00 0.00
+ATOM 1977 H2 HOH A 659 3.539 16.189 27.698 1.00 0.00
+ATOM 1978 O HOH A 660 21.424 13.211 24.254 1.00 0.00
+ATOM 1979 H1 HOH A 660 21.625 12.345 24.610 1.00 0.00
+ATOM 1980 H2 HOH A 660 21.283 13.060 23.320 1.00 0.00
+ATOM 1981 O HOH A 661 24.388 16.455 26.520 1.00 0.00
+ATOM 1982 H1 HOH A 661 24.503 17.341 26.178 1.00 0.00
+ATOM 1983 H2 HOH A 661 24.042 16.582 27.404 1.00 0.00
+ATOM 1984 O HOH A 662 29.180 10.382 22.485 1.00 0.00
+ATOM 1985 H1 HOH A 662 28.288 10.592 22.208 1.00 0.00
+ATOM 1986 H2 HOH A 662 29.098 10.166 23.414 1.00 0.00
+ATOM 1987 O HOH A 663 27.520 11.653 18.827 1.00 0.00
+ATOM 1988 H1 HOH A 663 27.589 10.700 18.767 1.00 0.00
+ATOM 1989 H2 HOH A 663 27.609 11.842 19.761 1.00 0.00
+ATOM 1990 O HOH A 664 28.123 13.080 23.984 1.00 0.00
+ATOM 1991 H1 HOH A 664 28.766 12.680 24.571 1.00 0.00
+ATOM 1992 H2 HOH A 664 27.457 13.441 24.569 1.00 0.00
+ATOM 1993 O HOH A 665 0.980 13.927 26.796 1.00 0.00
+ATOM 1994 H1 HOH A 665 1.282 14.014 27.700 1.00 0.00
+ATOM 1995 H2 HOH A 665 1.748 13.619 26.315 1.00 0.00
+ATOM 1996 O HOH A 666 24.117 1.739 28.115 1.00 0.00
+ATOM 1997 H1 HOH A 666 24.785 1.434 27.501 1.00 0.00
+ATOM 1998 H2 HOH A 666 24.410 2.613 28.373 1.00 0.00
+ATOM 1999 O HOH A 667 21.768 13.365 2.384 1.00 0.00
+ATOM 2000 H1 HOH A 667 21.778 13.711 1.492 1.00 0.00
+ATOM 2001 H2 HOH A 667 20.960 12.854 2.434 1.00 0.00
+ATOM 2002 O HOH A 668 0.687 4.485 26.580 1.00 0.00
+ATOM 2003 H1 HOH A 668 0.826 4.339 25.645 1.00 0.00
+ATOM 2004 H2 HOH A 668 0.881 5.413 26.710 1.00 0.00
+ATOM 2005 O HOH A 669 28.035 25.774 0.201 1.00 0.00
+ATOM 2006 H1 HOH A 669 27.656 26.388 -0.429 1.00 0.00
+ATOM 2007 H2 HOH A 669 28.795 26.235 0.556 1.00 0.00
+ATOM 2008 O HOH A 670 2.921 10.260 22.920 1.00 0.00
+ATOM 2009 H1 HOH A 670 2.330 10.828 22.425 1.00 0.00
+ATOM 2010 H2 HOH A 670 3.504 10.864 23.380 1.00 0.00
+ATOM 2011 O HOH A 671 21.198 5.004 24.408 1.00 0.00
+ATOM 2012 H1 HOH A 671 20.354 5.268 24.773 1.00 0.00
+ATOM 2013 H2 HOH A 671 21.260 4.068 24.598 1.00 0.00
+ATOM 2014 O HOH A 672 26.548 5.583 25.939 1.00 0.00
+ATOM 2015 H1 HOH A 672 25.825 4.970 25.806 1.00 0.00
+ATOM 2016 H2 HOH A 672 27.327 5.098 25.666 1.00 0.00
+ATOM 2017 O HOH A 673 28.764 28.188 3.048 1.00 0.00
+ATOM 2018 H1 HOH A 673 28.880 27.289 3.356 1.00 0.00
+ATOM 2019 H2 HOH A 673 29.482 28.326 2.431 1.00 0.00
+ATOM 2020 O HOH A 674 2.653 7.076 23.330 1.00 0.00
+ATOM 2021 H1 HOH A 674 2.920 7.888 22.898 1.00 0.00
+ATOM 2022 H2 HOH A 674 2.108 6.628 22.682 1.00 0.00
+ATOM 2023 O HOH A 675 22.437 24.475 0.819 1.00 0.00
+ATOM 2024 H1 HOH A 675 21.661 24.403 1.375 1.00 0.00
+ATOM 2025 H2 HOH A 675 22.510 23.619 0.397 1.00 0.00
+ATOM 2026 O HOH A 676 27.013 7.758 20.910 1.00 0.00
+ATOM 2027 H1 HOH A 676 27.168 7.571 21.836 1.00 0.00
+ATOM 2028 H2 HOH A 676 26.179 7.329 20.716 1.00 0.00
+ATOM 2029 O HOH A 677 3.239 18.702 24.791 1.00 0.00
+ATOM 2030 H1 HOH A 677 2.614 17.978 24.815 1.00 0.00
+ATOM 2031 H2 HOH A 677 4.087 18.295 24.968 1.00 0.00
+ATOM 2032 O HOH A 678 5.187 15.249 28.731 1.00 0.00
+ATOM 2033 H1 HOH A 678 5.254 14.650 27.988 1.00 0.00
+ATOM 2034 H2 HOH A 678 6.095 15.421 28.982 1.00 0.00
+ATOM 2035 O HOH A 679 19.561 19.263 4.792 1.00 0.00
+ATOM 2036 H1 HOH A 679 19.832 18.505 4.275 1.00 0.00
+ATOM 2037 H2 HOH A 679 19.576 19.993 4.173 1.00 0.00
+ATOM 2038 O HOH A 680 26.944 10.575 5.548 1.00 0.00
+ATOM 2039 H1 HOH A 680 27.301 11.440 5.746 1.00 0.00
+ATOM 2040 H2 HOH A 680 27.547 10.209 4.900 1.00 0.00
+ATOM 2041 O HOH A 681 22.191 7.353 23.234 1.00 0.00
+ATOM 2042 H1 HOH A 681 22.637 7.234 22.396 1.00 0.00
+ATOM 2043 H2 HOH A 681 21.989 6.464 23.527 1.00 0.00
+ATOM 2044 O HOH A 682 23.059 26.826 15.956 1.00 0.00
+ATOM 2045 H1 HOH A 682 22.122 26.824 16.150 1.00 0.00
+ATOM 2046 H2 HOH A 682 23.182 26.086 15.361 1.00 0.00
+ATOM 2047 O HOH A 683 26.087 14.980 22.912 1.00 0.00
+ATOM 2048 H1 HOH A 683 26.834 14.573 22.473 1.00 0.00
+ATOM 2049 H2 HOH A 683 26.172 14.713 23.827 1.00 0.00
+ATOM 2050 O HOH A 684 1.718 4.752 4.227 1.00 0.00
+ATOM 2051 H1 HOH A 684 1.397 4.335 3.427 1.00 0.00
+ATOM 2052 H2 HOH A 684 1.090 4.493 4.901 1.00 0.00
+ATOM 2053 O HOH A 685 26.716 28.898 1.224 1.00 0.00
+ATOM 2054 H1 HOH A 685 27.536 28.547 1.571 1.00 0.00
+ATOM 2055 H2 HOH A 685 26.336 29.387 1.954 1.00 0.00
+ATOM 2056 O HOH A 686 24.260 23.547 18.368 1.00 0.00
+ATOM 2057 H1 HOH A 686 24.280 22.761 18.915 1.00 0.00
+ATOM 2058 H2 HOH A 686 25.153 23.628 18.032 1.00 0.00
+ATOM 2059 O HOH A 687 27.413 28.048 28.358 1.00 0.00
+ATOM 2060 H1 HOH A 687 26.870 28.579 28.942 1.00 0.00
+ATOM 2061 H2 HOH A 687 28.073 28.657 28.026 1.00 0.00
+ATOM 2062 O HOH A 688 6.166 21.535 25.379 1.00 0.00
+ATOM 2063 H1 HOH A 688 6.627 22.313 25.066 1.00 0.00
+ATOM 2064 H2 HOH A 688 6.805 20.827 25.293 1.00 0.00
+ATOM 2065 O HOH A 689 24.180 18.513 1.766 1.00 0.00
+ATOM 2066 H1 HOH A 689 24.538 19.378 1.565 1.00 0.00
+ATOM 2067 H2 HOH A 689 24.832 18.111 2.341 1.00 0.00
+ATOM 2068 O HOH A 690 25.249 15.140 19.239 1.00 0.00
+ATOM 2069 H1 HOH A 690 24.685 15.344 19.986 1.00 0.00
+ATOM 2070 H2 HOH A 690 25.032 15.805 18.586 1.00 0.00
+ATOM 2071 O HOH A 691 27.893 2.943 0.789 1.00 0.00
+ATOM 2072 H1 HOH A 691 27.143 2.370 0.950 1.00 0.00
+ATOM 2073 H2 HOH A 691 27.575 3.820 1.000 1.00 0.00
+ATOM 2074 O HOH A 692 17.593 5.949 21.865 1.00 0.00
+ATOM 2075 H1 HOH A 692 17.931 5.055 21.915 1.00 0.00
+ATOM 2076 H2 HOH A 692 18.244 6.424 21.348 1.00 0.00
+ATOM 2077 O HOH A 693 18.637 3.797 27.699 1.00 0.00
+ATOM 2078 H1 HOH A 693 19.450 3.299 27.614 1.00 0.00
+ATOM 2079 H2 HOH A 693 18.590 4.024 28.628 1.00 0.00
+ATOM 2080 O HOH A 694 29.222 11.714 26.281 1.00 0.00
+ATOM 2081 H1 HOH A 694 29.390 11.158 27.042 1.00 0.00
+ATOM 2082 H2 HOH A 694 29.580 12.568 26.524 1.00 0.00
+ATOM 2083 O HOH A 695 20.072 6.606 20.677 1.00 0.00
+ATOM 2084 H1 HOH A 695 20.415 5.744 20.442 1.00 0.00
+ATOM 2085 H2 HOH A 695 20.851 7.141 20.829 1.00 0.00
+ATOM 2086 O HOH A 696 29.418 3.170 16.072 1.00 0.00
+ATOM 2087 H1 HOH A 696 29.241 2.389 16.597 1.00 0.00
+ATOM 2088 H2 HOH A 696 28.911 3.863 16.496 1.00 0.00
+ATOM 2089 O HOH A 697 26.146 12.402 27.627 1.00 0.00
+ATOM 2090 H1 HOH A 697 25.437 12.237 28.248 1.00 0.00
+ATOM 2091 H2 HOH A 697 26.907 12.592 28.175 1.00 0.00
+ATOM 2092 O HOH A 698 17.884 7.629 24.122 1.00 0.00
+ATOM 2093 H1 HOH A 698 17.762 6.680 24.092 1.00 0.00
+ATOM 2094 H2 HOH A 698 17.020 7.975 24.348 1.00 0.00
+ATOM 2095 O HOH A 699 21.568 15.687 25.420 1.00 0.00
+ATOM 2096 H1 HOH A 699 22.246 15.507 26.071 1.00 0.00
+ATOM 2097 H2 HOH A 699 21.391 14.837 25.016 1.00 0.00
+ATOM 2098 O HOH A 700 29.854 2.598 28.708 1.00 0.00
+ATOM 2099 H1 HOH A 700 29.316 2.928 29.427 1.00 0.00
+ATOM 2100 H2 HOH A 700 29.724 3.230 28.001 1.00 0.00
+ATOM 2101 O HOH A 701 24.005 4.711 5.071 1.00 0.00
+ATOM 2102 H1 HOH A 701 23.889 4.527 4.139 1.00 0.00
+ATOM 2103 H2 HOH A 701 24.252 3.869 5.453 1.00 0.00
+ATOM 2104 O HOH A 702 28.702 4.985 23.973 1.00 0.00
+ATOM 2105 H1 HOH A 702 29.233 5.669 24.382 1.00 0.00
+ATOM 2106 H2 HOH A 702 29.275 4.219 23.948 1.00 0.00
+ATOM 2107 O HOH A 703 2.521 3.795 28.994 1.00 0.00
+ATOM 2108 H1 HOH A 703 2.344 4.734 29.037 1.00 0.00
+ATOM 2109 H2 HOH A 703 2.009 3.487 28.246 1.00 0.00
+ATOM 2110 O HOH A 704 9.894 11.810 17.179 1.00 0.00
+ATOM 2111 H1 HOH A 704 10.205 11.228 17.872 1.00 0.00
+ATOM 2112 H2 HOH A 704 10.127 11.360 16.366 1.00 0.00
+ATOM 2113 O HOH A 705 2.258 15.966 24.712 1.00 0.00
+ATOM 2114 H1 HOH A 705 1.497 15.473 24.407 1.00 0.00
+ATOM 2115 H2 HOH A 705 3.011 15.456 24.413 1.00 0.00
+ATOM 2116 O HOH A 706 20.140 16.224 28.978 1.00 0.00
+ATOM 2117 H1 HOH A 706 19.926 15.309 28.799 1.00 0.00
+ATOM 2118 H2 HOH A 706 20.581 16.206 29.828 1.00 0.00
+ATOM 2119 O HOH A 707 20.007 9.208 23.409 1.00 0.00
+ATOM 2120 H1 HOH A 707 20.805 8.680 23.456 1.00 0.00
+ATOM 2121 H2 HOH A 707 19.308 8.609 23.673 1.00 0.00
+ATOM 2122 O HOH A 708 23.610 12.725 14.193 1.00 0.00
+ATOM 2123 H1 HOH A 708 23.311 12.632 13.289 1.00 0.00
+ATOM 2124 H2 HOH A 708 23.870 13.643 14.267 1.00 0.00
+ATOM 2125 O HOH A 709 21.931 18.463 27.424 1.00 0.00
+ATOM 2126 H1 HOH A 709 21.690 19.222 27.955 1.00 0.00
+ATOM 2127 H2 HOH A 709 21.210 17.845 27.546 1.00 0.00
+ATOM 2128 O HOH A 710 20.664 20.658 28.553 1.00 0.00
+ATOM 2129 H1 HOH A 710 20.811 20.937 29.456 1.00 0.00
+ATOM 2130 H2 HOH A 710 20.569 21.474 28.061 1.00 0.00
+ATOM 2131 O HOH A 711 23.101 7.098 20.732 1.00 0.00
+ATOM 2132 H1 HOH A 711 23.576 7.794 20.278 1.00 0.00
+ATOM 2133 H2 HOH A 711 23.587 6.300 20.522 1.00 0.00
+ATOM 2134 O HOH A 712 0.125 7.178 25.036 1.00 0.00
+ATOM 2135 H1 HOH A 712 1.005 7.312 24.682 1.00 0.00
+ATOM 2136 H2 HOH A 712 -0.318 8.016 24.901 1.00 0.00
+ATOM 2137 O HOH A 713 21.287 4.217 10.237 1.00 0.00
+ATOM 2138 H1 HOH A 713 22.175 4.435 10.520 1.00 0.00
+ATOM 2139 H2 HOH A 713 20.961 5.021 9.831 1.00 0.00
+ATOM 2140 O HOH A 714 5.282 11.560 7.548 1.00 0.00
+ATOM 2141 H1 HOH A 714 4.849 10.927 8.122 1.00 0.00
+ATOM 2142 H2 HOH A 714 5.579 12.253 8.137 1.00 0.00
+ATOM 2143 O HOH A 715 6.056 6.043 12.990 1.00 0.00
+ATOM 2144 H1 HOH A 715 6.766 5.930 12.358 1.00 0.00
+ATOM 2145 H2 HOH A 715 5.984 6.990 13.104 1.00 0.00
+ATOM 2146 O HOH A 716 25.882 14.223 25.382 1.00 0.00
+ATOM 2147 H1 HOH A 716 25.924 13.601 26.109 1.00 0.00
+ATOM 2148 H2 HOH A 716 25.358 14.949 25.719 1.00 0.00
+ATOM 2149 O HOH A 717 26.973 26.127 22.175 1.00 0.00
+ATOM 2150 H1 HOH A 717 27.895 26.218 22.419 1.00 0.00
+ATOM 2151 H2 HOH A 717 26.810 26.856 21.577 1.00 0.00
+ATOM 2152 O HOH A 718 0.513 9.770 13.898 1.00 0.00
+ATOM 2153 H1 HOH A 718 -0.169 9.785 14.570 1.00 0.00
+ATOM 2154 H2 HOH A 718 0.229 9.093 13.283 1.00 0.00
+ATOM 2155 O HOH A 719 22.011 13.951 16.118 1.00 0.00
+ATOM 2156 H1 HOH A 719 22.652 13.383 15.690 1.00 0.00
+ATOM 2157 H2 HOH A 719 22.494 14.355 16.839 1.00 0.00
+ATOM 2158 O HOH A 720 21.355 23.588 27.155 1.00 0.00
+ATOM 2159 H1 HOH A 720 22.056 24.142 26.811 1.00 0.00
+ATOM 2160 H2 HOH A 720 20.824 24.177 27.690 1.00 0.00
+ATOM 2161 O HOH A 721 3.141 15.913 17.442 1.00 0.00
+ATOM 2162 H1 HOH A 721 3.292 16.740 17.899 1.00 0.00
+ATOM 2163 H2 HOH A 721 2.328 16.052 16.956 1.00 0.00
+ATOM 2164 O HOH A 722 24.118 3.720 21.123 1.00 0.00
+ATOM 2165 H1 HOH A 722 24.592 4.480 20.784 1.00 0.00
+ATOM 2166 H2 HOH A 722 24.546 3.523 21.956 1.00 0.00
+ATOM 2167 O HOH A 723 -0.122 9.232 27.450 1.00 0.00
+ATOM 2168 H1 HOH A 723 0.444 9.501 26.726 1.00 0.00
+ATOM 2169 H2 HOH A 723 0.457 8.753 28.043 1.00 0.00
+ATOM 2170 O HOH A 724 13.746 6.457 15.639 1.00 0.00
+ATOM 2171 H1 HOH A 724 14.249 6.852 14.927 1.00 0.00
+ATOM 2172 H2 HOH A 724 13.432 7.202 16.152 1.00 0.00
+ATOM 2173 O HOH A 725 28.192 12.521 29.349 1.00 0.00
+ATOM 2174 H1 HOH A 725 29.042 12.960 29.345 1.00 0.00
+ATOM 2175 H2 HOH A 725 28.209 11.972 30.133 1.00 0.00
+ATOM 2176 O HOH A 726 3.918 14.320 20.096 1.00 0.00
+ATOM 2177 H1 HOH A 726 3.328 15.050 20.281 1.00 0.00
+ATOM 2178 H2 HOH A 726 3.874 14.211 19.146 1.00 0.00
+ATOM 2179 O HOH A 727 19.357 9.099 19.965 1.00 0.00
+ATOM 2180 H1 HOH A 727 18.974 9.902 20.318 1.00 0.00
+ATOM 2181 H2 HOH A 727 19.116 8.420 20.596 1.00 0.00
+ATOM 2182 O HOH A 728 17.220 2.246 14.263 1.00 0.00
+ATOM 2183 H1 HOH A 728 17.461 1.688 15.003 1.00 0.00
+ATOM 2184 H2 HOH A 728 17.000 3.089 14.660 1.00 0.00
+ATOM 2185 O HOH A 729 5.465 14.321 26.137 1.00 0.00
+ATOM 2186 H1 HOH A 729 4.855 13.686 25.760 1.00 0.00
+ATOM 2187 H2 HOH A 729 6.272 13.826 26.274 1.00 0.00
+ATOM 2188 O HOH A 730 6.180 3.650 23.861 1.00 0.00
+ATOM 2189 H1 HOH A 730 7.036 3.438 24.234 1.00 0.00
+ATOM 2190 H2 HOH A 730 5.631 3.849 24.619 1.00 0.00
+ATOM 2191 O HOH A 731 0.655 14.128 23.525 1.00 0.00
+ATOM 2192 H1 HOH A 731 -0.284 13.952 23.581 1.00 0.00
+ATOM 2193 H2 HOH A 731 0.985 13.475 22.908 1.00 0.00
+ATOM 2194 O HOH A 732 2.058 12.509 21.672 1.00 0.00
+ATOM 2195 H1 HOH A 732 2.782 13.053 21.363 1.00 0.00
+ATOM 2196 H2 HOH A 732 1.323 12.743 21.106 1.00 0.00
+ATOM 2197 O HOH A 733 27.478 8.300 7.377 1.00 0.00
+ATOM 2198 H1 HOH A 733 27.083 9.060 6.949 1.00 0.00
+ATOM 2199 H2 HOH A 733 27.457 7.613 6.711 1.00 0.00
+ATOM 2200 O HOH A 734 4.643 8.210 0.361 1.00 0.00
+ATOM 2201 H1 HOH A 734 4.554 9.146 0.540 1.00 0.00
+ATOM 2202 H2 HOH A 734 5.584 8.044 0.416 1.00 0.00
+ATOM 2203 O HOH A 735 3.583 5.298 14.723 1.00 0.00
+ATOM 2204 H1 HOH A 735 4.291 5.751 14.264 1.00 0.00
+ATOM 2205 H2 HOH A 735 2.851 5.915 14.704 1.00 0.00
+ATOM 2206 O HOH A 736 14.372 8.599 20.491 1.00 0.00
+ATOM 2207 H1 HOH A 736 14.431 9.551 20.568 1.00 0.00
+ATOM 2208 H2 HOH A 736 14.402 8.432 19.549 1.00 0.00
+ATOM 2209 O HOH A 737 2.438 29.452 21.322 1.00 0.00
+ATOM 2210 H1 HOH A 737 1.771 28.767 21.304 1.00 0.00
+ATOM 2211 H2 HOH A 737 2.148 30.087 20.667 1.00 0.00
+ATOM 2212 O HOH A 738 19.644 17.067 21.666 1.00 0.00
+ATOM 2213 H1 HOH A 738 20.279 17.262 22.355 1.00 0.00
+ATOM 2214 H2 HOH A 738 19.411 17.922 21.304 1.00 0.00
+ATOM 2215 O HOH A 739 27.139 12.386 21.432 1.00 0.00
+ATOM 2216 H1 HOH A 739 26.358 11.899 21.695 1.00 0.00
+ATOM 2217 H2 HOH A 739 27.709 12.360 22.200 1.00 0.00
+ATOM 2218 O HOH A 740 1.714 4.563 17.362 1.00 0.00
+ATOM 2219 H1 HOH A 740 1.272 4.117 16.639 1.00 0.00
+ATOM 2220 H2 HOH A 740 1.085 5.221 17.658 1.00 0.00
+ATOM 2221 O HOH A 741 3.790 3.143 5.541 1.00 0.00
+ATOM 2222 H1 HOH A 741 4.744 3.220 5.574 1.00 0.00
+ATOM 2223 H2 HOH A 741 3.507 3.888 5.011 1.00 0.00
+ATOM 2224 O HOH A 742 22.314 10.360 21.764 1.00 0.00
+ATOM 2225 H1 HOH A 742 21.725 11.110 21.674 1.00 0.00
+ATOM 2226 H2 HOH A 742 21.767 9.670 22.141 1.00 0.00
+ATOM 2227 O HOH A 743 28.617 20.557 20.381 1.00 0.00
+ATOM 2228 H1 HOH A 743 29.207 20.867 21.067 1.00 0.00
+ATOM 2229 H2 HOH A 743 28.511 21.308 19.797 1.00 0.00
+ATOM 2230 O HOH A 744 18.520 25.705 0.717 1.00 0.00
+ATOM 2231 H1 HOH A 744 18.617 26.607 1.023 1.00 0.00
+ATOM 2232 H2 HOH A 744 19.201 25.604 0.051 1.00 0.00
+ATOM 2233 O HOH A 745 24.324 15.322 13.433 1.00 0.00
+ATOM 2234 H1 HOH A 745 23.742 16.051 13.220 1.00 0.00
+ATOM 2235 H2 HOH A 745 24.886 15.660 14.131 1.00 0.00
+ATOM 2236 O HOH A 746 22.551 15.581 4.288 1.00 0.00
+ATOM 2237 H1 HOH A 746 21.893 16.092 3.816 1.00 0.00
+ATOM 2238 H2 HOH A 746 22.494 14.705 3.907 1.00 0.00
+ATOM 2239 O HOH A 747 19.558 0.063 17.237 1.00 0.00
+ATOM 2240 H1 HOH A 747 19.856 0.353 16.375 1.00 0.00
+ATOM 2241 H2 HOH A 747 18.684 0.441 17.329 1.00 0.00
+ATOM 2242 O HOH A 748 24.582 26.188 19.768 1.00 0.00
+ATOM 2243 H1 HOH A 748 25.316 25.738 19.349 1.00 0.00
+ATOM 2244 H2 HOH A 748 23.806 25.847 19.322 1.00 0.00
+ATOM 2245 O HOH A 749 21.975 29.735 4.290 1.00 0.00
+ATOM 2246 H1 HOH A 749 21.496 30.557 4.386 1.00 0.00
+ATOM 2247 H2 HOH A 749 22.297 29.540 5.170 1.00 0.00
+ATOM 2248 O HOH A 750 19.782 24.002 13.560 1.00 0.00
+ATOM 2249 H1 HOH A 750 20.282 24.145 12.756 1.00 0.00
+ATOM 2250 H2 HOH A 750 20.384 23.531 14.136 1.00 0.00
+ATOM 2251 O HOH A 751 16.241 2.597 7.036 1.00 0.00
+ATOM 2252 H1 HOH A 751 16.502 1.721 6.753 1.00 0.00
+ATOM 2253 H2 HOH A 751 17.061 3.024 7.282 1.00 0.00
+ATOM 2254 O HOH A 752 17.859 3.653 8.823 1.00 0.00
+ATOM 2255 H1 HOH A 752 18.026 4.583 8.979 1.00 0.00
+ATOM 2256 H2 HOH A 752 17.699 3.288 9.693 1.00 0.00
+ATOM 2257 O HOH A 753 20.333 24.112 2.824 1.00 0.00
+ATOM 2258 H1 HOH A 753 19.609 24.601 2.435 1.00 0.00
+ATOM 2259 H2 HOH A 753 20.254 24.274 3.764 1.00 0.00
+ATOM 2260 O HOH A 754 21.703 0.016 19.406 1.00 0.00
+ATOM 2261 H1 HOH A 754 22.315 -0.198 18.701 1.00 0.00
+ATOM 2262 H2 HOH A 754 20.960 0.425 18.962 1.00 0.00
+ATOM 2263 O HOH A 755 27.153 21.419 8.126 1.00 0.00
+ATOM 2264 H1 HOH A 755 27.021 22.003 8.873 1.00 0.00
+ATOM 2265 H2 HOH A 755 26.370 20.869 8.109 1.00 0.00
+ATOM 2266 O HOH A 756 21.118 2.115 4.739 1.00 0.00
+ATOM 2267 H1 HOH A 756 21.115 2.664 5.524 1.00 0.00
+ATOM 2268 H2 HOH A 756 21.565 2.644 4.078 1.00 0.00
+ATOM 2269 O HOH A 757 22.012 10.144 16.220 1.00 0.00
+ATOM 2270 H1 HOH A 757 21.987 10.323 15.279 1.00 0.00
+ATOM 2271 H2 HOH A 757 22.892 9.799 16.375 1.00 0.00
+ATOM 2272 O HOH A 758 16.613 18.095 13.355 1.00 0.00
+ATOM 2273 H1 HOH A 758 16.733 17.505 12.611 1.00 0.00
+ATOM 2274 H2 HOH A 758 17.451 18.548 13.439 1.00 0.00
+ATOM 2275 O HOH A 759 27.868 17.436 9.361 1.00 0.00
+ATOM 2276 H1 HOH A 759 27.751 17.302 10.301 1.00 0.00
+ATOM 2277 H2 HOH A 759 28.312 18.282 9.293 1.00 0.00
+ATOM 2278 O HOH A 760 1.037 25.608 13.971 1.00 0.00
+ATOM 2279 H1 HOH A 760 0.213 25.244 14.293 1.00 0.00
+ATOM 2280 H2 HOH A 760 1.235 25.096 13.187 1.00 0.00
+ATOM 2281 O HOH A 761 1.938 29.692 18.642 1.00 0.00
+ATOM 2282 H1 HOH A 761 2.251 28.788 18.655 1.00 0.00
+ATOM 2283 H2 HOH A 761 1.515 29.787 17.788 1.00 0.00
+ATOM 2284 O HOH A 762 1.160 18.465 20.040 1.00 0.00
+ATOM 2285 H1 HOH A 762 0.275 18.785 19.866 1.00 0.00
+ATOM 2286 H2 HOH A 762 1.039 17.550 20.295 1.00 0.00
+ATOM 2287 O HOH A 763 2.084 28.338 3.508 1.00 0.00
+ATOM 2288 H1 HOH A 763 1.652 28.779 2.777 1.00 0.00
+ATOM 2289 H2 HOH A 763 2.471 29.048 4.021 1.00 0.00
+ATOM 2290 O HOH A 764 17.463 19.619 6.933 1.00 0.00
+ATOM 2291 H1 HOH A 764 16.575 19.274 7.027 1.00 0.00
+ATOM 2292 H2 HOH A 764 17.725 19.368 6.047 1.00 0.00
+ATOM 2293 O HOH A 765 25.506 25.359 28.786 1.00 0.00
+ATOM 2294 H1 HOH A 765 26.354 24.920 28.710 1.00 0.00
+ATOM 2295 H2 HOH A 765 25.048 25.137 27.975 1.00 0.00
+ATOM 2296 O HOH A 766 26.679 17.568 13.559 1.00 0.00
+ATOM 2297 H1 HOH A 766 26.283 17.788 14.403 1.00 0.00
+ATOM 2298 H2 HOH A 766 26.816 16.621 13.599 1.00 0.00
+ATOM 2299 O HOH A 767 19.936 23.551 5.452 1.00 0.00
+ATOM 2300 H1 HOH A 767 19.463 22.719 5.469 1.00 0.00
+ATOM 2301 H2 HOH A 767 20.850 23.310 5.603 1.00 0.00
+ATOM 2302 O HOH A 768 23.048 21.630 13.491 1.00 0.00
+ATOM 2303 H1 HOH A 768 22.573 21.614 12.660 1.00 0.00
+ATOM 2304 H2 HOH A 768 23.956 21.444 13.252 1.00 0.00
+ATOM 2305 O HOH A 769 21.530 27.028 3.934 1.00 0.00
+ATOM 2306 H1 HOH A 769 21.837 26.707 3.086 1.00 0.00
+ATOM 2307 H2 HOH A 769 21.805 27.945 3.957 1.00 0.00
+ATOM 2308 O HOH A 770 22.570 23.187 6.249 1.00 0.00
+ATOM 2309 H1 HOH A 770 22.518 22.403 6.796 1.00 0.00
+ATOM 2310 H2 HOH A 770 23.488 23.234 5.982 1.00 0.00
+ATOM 2311 O HOH A 771 2.740 23.246 21.704 1.00 0.00
+ATOM 2312 H1 HOH A 771 2.893 23.615 20.835 1.00 0.00
+ATOM 2313 H2 HOH A 771 2.551 24.004 22.257 1.00 0.00
+ATOM 2314 O HOH A 772 25.233 3.251 12.410 1.00 0.00
+ATOM 2315 H1 HOH A 772 24.860 2.644 11.771 1.00 0.00
+ATOM 2316 H2 HOH A 772 26.089 3.483 12.050 1.00 0.00
+ATOM 2317 O HOH A 773 3.057 26.772 15.572 1.00 0.00
+ATOM 2318 H1 HOH A 773 2.416 26.298 15.043 1.00 0.00
+ATOM 2319 H2 HOH A 773 3.120 27.633 15.159 1.00 0.00
+ATOM 2320 O HOH A 774 24.116 21.830 3.735 1.00 0.00
+ATOM 2321 H1 HOH A 774 24.761 22.453 4.069 1.00 0.00
+ATOM 2322 H2 HOH A 774 24.441 21.589 2.868 1.00 0.00
+ATOM 2323 O HOH A 775 25.327 16.524 3.730 1.00 0.00
+ATOM 2324 H1 HOH A 775 25.434 15.868 3.041 1.00 0.00
+ATOM 2325 H2 HOH A 775 24.493 16.302 4.145 1.00 0.00
+ATOM 2326 O HOH A 776 1.212 24.383 28.976 1.00 0.00
+ATOM 2327 H1 HOH A 776 0.756 23.593 29.265 1.00 0.00
+ATOM 2328 H2 HOH A 776 2.123 24.109 28.868 1.00 0.00
+ATOM 2329 O HOH A 777 25.677 20.894 23.250 1.00 0.00
+ATOM 2330 H1 HOH A 777 25.942 21.697 22.802 1.00 0.00
+ATOM 2331 H2 HOH A 777 25.032 20.495 22.667 1.00 0.00
+ATOM 2332 O HOH A 778 28.076 15.047 14.125 1.00 0.00
+ATOM 2333 H1 HOH A 778 28.332 14.158 13.881 1.00 0.00
+ATOM 2334 H2 HOH A 778 28.710 15.610 13.679 1.00 0.00
+ATOM 2335 O HOH A 779 21.501 17.681 8.991 1.00 0.00
+ATOM 2336 H1 HOH A 779 20.691 17.969 9.412 1.00 0.00
+ATOM 2337 H2 HOH A 779 21.211 17.174 8.233 1.00 0.00
+ATOM 2338 O HOH A 780 21.313 21.302 10.907 1.00 0.00
+ATOM 2339 H1 HOH A 780 20.376 21.385 11.084 1.00 0.00
+ATOM 2340 H2 HOH A 780 21.360 20.926 10.028 1.00 0.00
+ATOM 2341 O HOH A 781 19.945 25.967 28.380 1.00 0.00
+ATOM 2342 H1 HOH A 781 19.059 26.323 28.317 1.00 0.00
+ATOM 2343 H2 HOH A 781 20.386 26.279 27.590 1.00 0.00
+ATOM 2344 O HOH A 782 22.772 19.316 17.379 1.00 0.00
+ATOM 2345 H1 HOH A 782 22.305 20.067 17.011 1.00 0.00
+ATOM 2346 H2 HOH A 782 23.430 19.703 17.957 1.00 0.00
+ATOM 2347 O HOH A 783 19.717 21.544 7.591 1.00 0.00
+ATOM 2348 H1 HOH A 783 19.122 20.876 7.250 1.00 0.00
+ATOM 2349 H2 HOH A 783 20.515 21.064 7.810 1.00 0.00
+ATOM 2350 O HOH A 784 23.708 17.752 10.513 1.00 0.00
+ATOM 2351 H1 HOH A 784 24.157 16.938 10.286 1.00 0.00
+ATOM 2352 H2 HOH A 784 22.957 17.784 9.920 1.00 0.00
+ATOM 2353 O HOH A 785 27.475 25.840 6.507 1.00 0.00
+ATOM 2354 H1 HOH A 785 27.762 24.937 6.637 1.00 0.00
+ATOM 2355 H2 HOH A 785 27.400 25.934 5.557 1.00 0.00
+ATOM 2356 O HOH A 786 27.158 25.227 18.861 1.00 0.00
+ATOM 2357 H1 HOH A 786 27.235 24.595 18.147 1.00 0.00
+ATOM 2358 H2 HOH A 786 27.947 25.764 18.793 1.00 0.00
+ATOM 2359 O HOH A 787 29.002 15.254 17.384 1.00 0.00
+ATOM 2360 H1 HOH A 787 28.672 15.048 18.258 1.00 0.00
+ATOM 2361 H2 HOH A 787 28.562 14.629 16.808 1.00 0.00
+ATOM 2362 O HOH A 788 17.029 22.714 17.669 1.00 0.00
+ATOM 2363 H1 HOH A 788 16.885 22.019 17.026 1.00 0.00
+ATOM 2364 H2 HOH A 788 16.780 23.518 17.214 1.00 0.00
+ATOM 2365 O HOH A 789 25.520 2.145 2.274 1.00 0.00
+ATOM 2366 H1 HOH A 789 24.701 2.638 2.229 1.00 0.00
+ATOM 2367 H2 HOH A 789 25.283 1.323 2.703 1.00 0.00
+ATOM 2368 O HOH A 790 27.842 16.482 4.961 1.00 0.00
+ATOM 2369 H1 HOH A 790 27.169 16.449 4.281 1.00 0.00
+ATOM 2370 H2 HOH A 790 28.231 17.353 4.872 1.00 0.00
+ATOM 2371 O HOH A 791 18.166 11.452 18.131 1.00 0.00
+ATOM 2372 H1 HOH A 791 18.117 11.693 19.056 1.00 0.00
+ATOM 2373 H2 HOH A 791 19.032 11.749 17.852 1.00 0.00
+ATOM 2374 O HOH A 792 11.799 4.185 15.466 1.00 0.00
+ATOM 2375 H1 HOH A 792 11.062 4.391 16.042 1.00 0.00
+ATOM 2376 H2 HOH A 792 12.501 4.766 15.758 1.00 0.00
+ATOM 2377 O HOH A 793 24.632 29.717 3.265 1.00 0.00
+ATOM 2378 H1 HOH A 793 23.685 29.604 3.341 1.00 0.00
+ATOM 2379 H2 HOH A 793 24.986 29.308 4.055 1.00 0.00
+ATOM 2380 O HOH A 794 24.159 28.473 8.671 1.00 0.00
+ATOM 2381 H1 HOH A 794 24.991 28.000 8.686 1.00 0.00
+ATOM 2382 H2 HOH A 794 23.528 27.860 9.048 1.00 0.00
+ATOM 2383 O HOH A 795 27.634 28.347 7.586 1.00 0.00
+ATOM 2384 H1 HOH A 795 27.571 27.395 7.505 1.00 0.00
+ATOM 2385 H2 HOH A 795 27.559 28.512 8.526 1.00 0.00
+ATOM 2386 O HOH A 796 26.722 23.241 17.117 1.00 0.00
+ATOM 2387 H1 HOH A 796 27.051 23.534 16.267 1.00 0.00
+ATOM 2388 H2 HOH A 796 26.445 22.337 16.969 1.00 0.00
+ATOM 2389 O HOH A 797 28.647 23.421 2.132 1.00 0.00
+ATOM 2390 H1 HOH A 797 29.551 23.726 2.200 1.00 0.00
+ATOM 2391 H2 HOH A 797 28.234 24.028 1.518 1.00 0.00
+ATOM 2392 O HOH A 798 18.106 29.338 13.849 1.00 0.00
+ATOM 2393 H1 HOH A 798 18.829 29.961 13.917 1.00 0.00
+ATOM 2394 H2 HOH A 798 18.525 28.507 13.627 1.00 0.00
+ATOM 2395 O HOH A 799 0.887 15.897 20.996 1.00 0.00
+ATOM 2396 H1 HOH A 799 1.024 15.651 21.911 1.00 0.00
+ATOM 2397 H2 HOH A 799 0.047 15.500 20.764 1.00 0.00
+ATOM 2398 O HOH A 800 29.716 27.039 18.152 1.00 0.00
+ATOM 2399 H1 HOH A 800 29.555 27.503 17.330 1.00 0.00
+ATOM 2400 H2 HOH A 800 29.268 27.563 18.815 1.00 0.00
+ATOM 2401 O HOH A 801 7.138 23.634 17.517 1.00 0.00
+ATOM 2402 H1 HOH A 801 6.964 24.446 17.043 1.00 0.00
+ATOM 2403 H2 HOH A 801 7.487 23.038 16.854 1.00 0.00
+ATOM 2404 O HOH A 802 4.817 20.609 20.334 1.00 0.00
+ATOM 2405 H1 HOH A 802 4.903 21.537 20.552 1.00 0.00
+ATOM 2406 H2 HOH A 802 4.891 20.157 21.174 1.00 0.00
+ATOM 2407 O HOH A 803 25.307 26.014 11.773 1.00 0.00
+ATOM 2408 H1 HOH A 803 25.056 25.601 10.947 1.00 0.00
+ATOM 2409 H2 HOH A 803 24.681 26.730 11.883 1.00 0.00
+ATOM 2410 O HOH A 804 15.465 23.466 3.036 1.00 0.00
+ATOM 2411 H1 HOH A 804 15.948 23.284 2.230 1.00 0.00
+ATOM 2412 H2 HOH A 804 15.370 22.611 3.456 1.00 0.00
+ATOM 2413 O HOH A 805 13.515 27.923 15.363 1.00 0.00
+ATOM 2414 H1 HOH A 805 14.451 27.854 15.550 1.00 0.00
+ATOM 2415 H2 HOH A 805 13.268 27.054 15.047 1.00 0.00
+ATOM 2416 O HOH A 806 25.171 25.163 1.811 1.00 0.00
+ATOM 2417 H1 HOH A 806 24.260 24.872 1.827 1.00 0.00
+ATOM 2418 H2 HOH A 806 25.392 25.209 0.881 1.00 0.00
+ATOM 2419 O HOH A 807 21.158 27.170 6.548 1.00 0.00
+ATOM 2420 H1 HOH A 807 21.423 26.943 5.657 1.00 0.00
+ATOM 2421 H2 HOH A 807 21.540 28.034 6.700 1.00 0.00
+ATOM 2422 O HOH A 808 17.058 26.865 28.205 1.00 0.00
+ATOM 2423 H1 HOH A 808 16.397 27.113 28.851 1.00 0.00
+ATOM 2424 H2 HOH A 808 16.556 26.498 27.477 1.00 0.00
+ATOM 2425 O HOH A 809 16.051 4.568 15.771 1.00 0.00
+ATOM 2426 H1 HOH A 809 16.085 4.514 16.726 1.00 0.00
+ATOM 2427 H2 HOH A 809 15.457 5.298 15.594 1.00 0.00
+ATOM 2428 O HOH A 810 2.884 27.467 12.267 1.00 0.00
+ATOM 2429 H1 HOH A 810 2.028 27.042 12.215 1.00 0.00
+ATOM 2430 H2 HOH A 810 3.272 27.334 11.403 1.00 0.00
+ATOM 2431 O HOH A 811 28.696 19.205 3.862 1.00 0.00
+ATOM 2432 H1 HOH A 811 29.564 18.827 3.717 1.00 0.00
+ATOM 2433 H2 HOH A 811 28.166 18.872 3.138 1.00 0.00
+ATOM 2434 O HOH A 812 27.324 18.894 1.542 1.00 0.00
+ATOM 2435 H1 HOH A 812 27.817 19.179 0.772 1.00 0.00
+ATOM 2436 H2 HOH A 812 27.351 17.938 1.504 1.00 0.00
+ATOM 2437 O HOH A 813 0.175 25.876 3.642 1.00 0.00
+ATOM 2438 H1 HOH A 813 0.607 25.334 2.981 1.00 0.00
+ATOM 2439 H2 HOH A 813 0.848 26.497 3.920 1.00 0.00
+ATOM 2440 O HOH A 814 21.911 20.269 8.286 1.00 0.00
+ATOM 2441 H1 HOH A 814 21.796 19.325 8.389 1.00 0.00
+ATOM 2442 H2 HOH A 814 22.416 20.363 7.479 1.00 0.00
+ATOM 2443 O HOH A 815 20.825 25.786 11.546 1.00 0.00
+ATOM 2444 H1 HOH A 815 20.608 25.949 10.628 1.00 0.00
+ATOM 2445 H2 HOH A 815 20.800 26.650 11.956 1.00 0.00
+ATOM 2446 O HOH A 816 27.361 1.184 6.267 1.00 0.00
+ATOM 2447 H1 HOH A 816 27.635 1.667 5.487 1.00 0.00
+ATOM 2448 H2 HOH A 816 28.018 0.495 6.366 1.00 0.00
+ATOM 2449 O HOH A 817 18.497 20.897 11.340 1.00 0.00
+ATOM 2450 H1 HOH A 817 18.294 20.267 10.649 1.00 0.00
+ATOM 2451 H2 HOH A 817 17.875 21.611 11.205 1.00 0.00
+ATOM 2452 O HOH A 818 27.597 28.927 10.438 1.00 0.00
+ATOM 2453 H1 HOH A 818 27.456 29.375 11.272 1.00 0.00
+ATOM 2454 H2 HOH A 818 28.506 28.631 10.474 1.00 0.00
+ATOM 2455 O HOH A 819 9.902 28.328 17.568 1.00 0.00
+ATOM 2456 H1 HOH A 819 10.552 27.627 17.521 1.00 0.00
+ATOM 2457 H2 HOH A 819 9.065 27.891 17.410 1.00 0.00
+ATOM 2458 O HOH A 820 0.627 25.089 19.826 1.00 0.00
+ATOM 2459 H1 HOH A 820 1.555 24.872 19.913 1.00 0.00
+ATOM 2460 H2 HOH A 820 0.595 25.720 19.108 1.00 0.00
+ATOM 2461 O HOH A 821 12.274 16.429 28.776 1.00 0.00
+ATOM 2462 H1 HOH A 821 12.955 17.101 28.806 1.00 0.00
+ATOM 2463 H2 HOH A 821 12.458 15.936 27.976 1.00 0.00
+ATOM 2464 O HOH A 822 29.509 9.613 3.939 1.00 0.00
+ATOM 2465 H1 HOH A 822 29.241 9.445 3.036 1.00 0.00
+ATOM 2466 H2 HOH A 822 30.343 9.153 4.032 1.00 0.00
+ATOM 2467 O HOH A 823 24.944 28.556 12.894 1.00 0.00
+ATOM 2468 H1 HOH A 823 25.672 28.070 13.281 1.00 0.00
+ATOM 2469 H2 HOH A 823 25.354 29.316 12.482 1.00 0.00
+ATOM 2470 O HOH A 824 26.265 20.580 16.533 1.00 0.00
+ATOM 2471 H1 HOH A 824 25.964 19.740 16.187 1.00 0.00
+ATOM 2472 H2 HOH A 824 27.156 20.408 16.838 1.00 0.00
+ATOM 2473 O HOH A 825 0.925 29.963 9.948 1.00 0.00
+ATOM 2474 H1 HOH A 825 1.423 29.402 9.352 1.00 0.00
+ATOM 2475 H2 HOH A 825 0.082 30.087 9.512 1.00 0.00
+ATOM 2476 O HOH A 826 0.133 0.283 6.144 1.00 0.00
+ATOM 2477 H1 HOH A 826 0.138 0.211 5.189 1.00 0.00
+ATOM 2478 H2 HOH A 826 0.678 -0.445 6.442 1.00 0.00
+ATOM 2479 O HOH A 827 20.110 26.318 8.957 1.00 0.00
+ATOM 2480 H1 HOH A 827 20.387 26.373 8.043 1.00 0.00
+ATOM 2481 H2 HOH A 827 19.883 27.217 9.194 1.00 0.00
+ATOM 2482 O HOH A 828 23.642 29.188 27.374 1.00 0.00
+ATOM 2483 H1 HOH A 828 23.867 28.660 28.140 1.00 0.00
+ATOM 2484 H2 HOH A 828 23.719 30.093 27.676 1.00 0.00
+ATOM 2485 O HOH A 829 17.807 1.502 2.015 1.00 0.00
+ATOM 2486 H1 HOH A 829 17.822 1.312 2.953 1.00 0.00
+ATOM 2487 H2 HOH A 829 18.000 0.662 1.597 1.00 0.00
+ATOM 2488 O HOH A 830 21.289 21.445 3.203 1.00 0.00
+ATOM 2489 H1 HOH A 830 22.195 21.606 3.466 1.00 0.00
+ATOM 2490 H2 HOH A 830 20.933 22.315 3.026 1.00 0.00
+ATOM 2491 O HOH A 831 24.838 18.139 15.530 1.00 0.00
+ATOM 2492 H1 HOH A 831 25.122 17.279 15.838 1.00 0.00
+ATOM 2493 H2 HOH A 831 24.267 18.466 16.225 1.00 0.00
+ATOM 2494 O HOH A 832 25.944 23.081 10.174 1.00 0.00
+ATOM 2495 H1 HOH A 832 25.045 22.903 10.449 1.00 0.00
+ATOM 2496 H2 HOH A 832 25.882 23.883 9.655 1.00 0.00
+ATOM 2497 O HOH A 833 7.850 4.658 28.831 1.00 0.00
+ATOM 2498 H1 HOH A 833 8.225 4.743 29.707 1.00 0.00
+ATOM 2499 H2 HOH A 833 7.367 3.832 28.855 1.00 0.00
+ATOM 2500 O HOH A 834 0.555 23.037 8.386 1.00 0.00
+ATOM 2501 H1 HOH A 834 0.190 23.442 7.600 1.00 0.00
+ATOM 2502 H2 HOH A 834 -0.139 23.115 9.041 1.00 0.00
+ATOM 2503 O HOH A 835 21.096 2.851 27.718 1.00 0.00
+ATOM 2504 H1 HOH A 835 21.633 2.270 28.257 1.00 0.00
+ATOM 2505 H2 HOH A 835 21.710 3.507 27.387 1.00 0.00
+ATOM 2506 O HOH A 836 19.098 25.260 17.631 1.00 0.00
+ATOM 2507 H1 HOH A 836 18.849 25.525 18.516 1.00 0.00
+ATOM 2508 H2 HOH A 836 18.523 24.521 17.431 1.00 0.00
+ATOM 2509 O HOH A 837 24.693 26.500 23.989 1.00 0.00
+ATOM 2510 H1 HOH A 837 25.465 26.412 23.430 1.00 0.00
+ATOM 2511 H2 HOH A 837 24.025 25.962 23.563 1.00 0.00
+ATOM 2512 O HOH A 838 19.793 27.317 23.293 1.00 0.00
+ATOM 2513 H1 HOH A 838 20.543 27.147 22.723 1.00 0.00
+ATOM 2514 H2 HOH A 838 19.607 28.249 23.172 1.00 0.00
+ATOM 2515 O HOH A 839 26.083 28.660 5.327 1.00 0.00
+ATOM 2516 H1 HOH A 839 26.522 28.950 6.127 1.00 0.00
+ATOM 2517 H2 HOH A 839 26.535 27.851 5.086 1.00 0.00
+ATOM 2518 O HOH A 840 22.003 27.551 1.018 1.00 0.00
+ATOM 2519 H1 HOH A 840 22.928 27.616 0.781 1.00 0.00
+ATOM 2520 H2 HOH A 840 21.732 26.693 0.691 1.00 0.00
+ATOM 2521 O HOH A 841 17.617 20.749 3.224 1.00 0.00
+ATOM 2522 H1 HOH A 841 17.419 19.898 2.832 1.00 0.00
+ATOM 2523 H2 HOH A 841 17.777 21.325 2.477 1.00 0.00
+ATOM 2524 O HOH A 842 28.707 23.240 20.309 1.00 0.00
+ATOM 2525 H1 HOH A 842 29.561 23.641 20.150 1.00 0.00
+ATOM 2526 H2 HOH A 842 28.086 23.810 19.854 1.00 0.00
+ATOM 2527 O HOH A 843 19.188 22.396 19.373 1.00 0.00
+ATOM 2528 H1 HOH A 843 18.880 22.056 20.213 1.00 0.00
+ATOM 2529 H2 HOH A 843 18.400 22.451 18.833 1.00 0.00
+ATOM 2530 O HOH A 844 28.930 19.359 29.113 1.00 0.00
+ATOM 2531 H1 HOH A 844 28.498 19.034 28.323 1.00 0.00
+ATOM 2532 H2 HOH A 844 29.749 18.867 29.159 1.00 0.00
+ATOM 2533 O HOH A 845 22.457 22.836 24.387 1.00 0.00
+ATOM 2534 H1 HOH A 845 23.294 23.301 24.407 1.00 0.00
+ATOM 2535 H2 HOH A 845 21.925 23.326 23.760 1.00 0.00
+ATOM 2536 O HOH A 846 29.337 20.111 9.611 1.00 0.00
+ATOM 2537 H1 HOH A 846 30.143 20.512 9.285 1.00 0.00
+ATOM 2538 H2 HOH A 846 28.717 20.199 8.887 1.00 0.00
+ATOM 2539 O HOH A 847 29.743 1.254 22.727 1.00 0.00
+ATOM 2540 H1 HOH A 847 29.976 0.602 22.066 1.00 0.00
+ATOM 2541 H2 HOH A 847 28.801 1.139 22.856 1.00 0.00
+ATOM 2542 O HOH A 848 14.618 24.314 28.868 1.00 0.00
+ATOM 2543 H1 HOH A 848 13.760 24.737 28.889 1.00 0.00
+ATOM 2544 H2 HOH A 848 15.093 24.768 28.172 1.00 0.00
+ATOM 2545 O HOH A 849 1.488 20.517 26.121 1.00 0.00
+ATOM 2546 H1 HOH A 849 1.995 19.888 25.607 1.00 0.00
+ATOM 2547 H2 HOH A 849 0.882 20.908 25.491 1.00 0.00
+ATOM 2548 O HOH A 850 26.405 10.133 29.670 1.00 0.00
+ATOM 2549 H1 HOH A 850 26.385 10.684 30.452 1.00 0.00
+ATOM 2550 H2 HOH A 850 26.257 10.741 28.945 1.00 0.00
+ATOM 2551 O HOH A 851 29.104 26.436 25.986 1.00 0.00
+ATOM 2552 H1 HOH A 851 28.528 26.490 26.748 1.00 0.00
+ATOM 2553 H2 HOH A 851 28.596 25.951 25.335 1.00 0.00
+ATOM 2554 O HOH A 852 27.433 24.633 24.564 1.00 0.00
+ATOM 2555 H1 HOH A 852 26.618 24.545 24.071 1.00 0.00
+ATOM 2556 H2 HOH A 852 27.372 23.967 25.249 1.00 0.00
+ATOM 2557 O HOH A 853 26.456 18.247 23.980 1.00 0.00
+ATOM 2558 H1 HOH A 853 26.602 19.078 23.529 1.00 0.00
+ATOM 2559 H2 HOH A 853 25.521 18.073 23.869 1.00 0.00
+ATOM 2560 O HOH A 854 26.632 5.173 30.156 1.00 0.00
+ATOM 2561 H1 HOH A 854 25.808 4.776 29.874 1.00 0.00
+ATOM 2562 H2 HOH A 854 26.627 6.043 29.757 1.00 0.00
+ATOM 2563 O HOH A 855 2.847 25.716 23.149 1.00 0.00
+ATOM 2564 H1 HOH A 855 3.773 25.501 23.034 1.00 0.00
+ATOM 2565 H2 HOH A 855 2.852 26.572 23.578 1.00 0.00
+ATOM 2566 O HOH A 856 23.881 21.770 27.180 1.00 0.00
+ATOM 2567 H1 HOH A 856 24.567 22.251 26.718 1.00 0.00
+ATOM 2568 H2 HOH A 856 23.097 22.309 27.072 1.00 0.00
+ATOM 2569 O HOH A 857 28.071 15.013 20.191 1.00 0.00
+ATOM 2570 H1 HOH A 857 28.078 15.948 19.983 1.00 0.00
+ATOM 2571 H2 HOH A 857 27.193 14.850 20.534 1.00 0.00
+ATOM 2572 O HOH A 858 26.068 17.542 28.871 1.00 0.00
+ATOM 2573 H1 HOH A 858 26.758 16.912 28.666 1.00 0.00
+ATOM 2574 H2 HOH A 858 26.429 18.388 28.606 1.00 0.00
+ATOM 2575 O HOH A 859 29.910 28.037 21.866 1.00 0.00
+ATOM 2576 H1 HOH A 859 29.380 28.386 22.583 1.00 0.00
+ATOM 2577 H2 HOH A 859 30.046 27.117 22.093 1.00 0.00
+ATOM 2578 O HOH A 860 27.560 23.305 28.455 1.00 0.00
+ATOM 2579 H1 HOH A 860 28.199 23.805 28.962 1.00 0.00
+ATOM 2580 H2 HOH A 860 28.063 22.941 27.727 1.00 0.00
+ATOM 2581 O HOH A 861 27.814 17.922 26.638 1.00 0.00
+ATOM 2582 H1 HOH A 861 27.364 18.308 25.887 1.00 0.00
+ATOM 2583 H2 HOH A 861 27.875 16.990 26.428 1.00 0.00
+ATOM 2584 O HOH A 862 20.827 20.443 24.546 1.00 0.00
+ATOM 2585 H1 HOH A 862 21.446 21.170 24.611 1.00 0.00
+ATOM 2586 H2 HOH A 862 20.814 20.222 23.614 1.00 0.00
+ATOM 2587 O HOH A 863 26.121 0.681 26.539 1.00 0.00
+ATOM 2588 H1 HOH A 863 25.891 0.092 25.821 1.00 0.00
+ATOM 2589 H2 HOH A 863 26.914 0.301 26.917 1.00 0.00
+ATOM 2590 O HOH A 864 24.102 12.260 29.385 1.00 0.00
+ATOM 2591 H1 HOH A 864 23.709 13.133 29.377 1.00 0.00
+ATOM 2592 H2 HOH A 864 23.365 11.667 29.535 1.00 0.00
+ATOM 2593 O HOH A 865 3.800 2.644 1.536 1.00 0.00
+ATOM 2594 H1 HOH A 865 3.163 3.102 0.987 1.00 0.00
+ATOM 2595 H2 HOH A 865 3.273 2.058 2.078 1.00 0.00
+ATOM 2596 O HOH A 866 29.082 22.014 26.494 1.00 0.00
+ATOM 2597 H1 HOH A 866 29.797 21.510 26.883 1.00 0.00
+ATOM 2598 H2 HOH A 866 29.473 22.432 25.727 1.00 0.00
+ATOM 2599 O HOH A 867 26.462 22.107 25.825 1.00 0.00
+ATOM 2600 H1 HOH A 867 27.304 21.690 26.008 1.00 0.00
+ATOM 2601 H2 HOH A 867 26.140 21.662 25.040 1.00 0.00
+ATOM 2602 O HOH A 868 24.274 29.219 24.663 1.00 0.00
+ATOM 2603 H1 HOH A 868 24.291 28.953 25.582 1.00 0.00
+ATOM 2604 H2 HOH A 868 24.474 28.419 24.178 1.00 0.00
+ATOM 2605 O HOH A 869 19.401 22.832 25.238 1.00 0.00
+ATOM 2606 H1 HOH A 869 19.512 22.110 24.619 1.00 0.00
+ATOM 2607 H2 HOH A 869 20.116 22.724 25.864 1.00 0.00
+ATOM 2608 O HOH A 870 20.742 3.906 20.247 1.00 0.00
+ATOM 2609 H1 HOH A 870 20.867 3.956 19.300 1.00 0.00
+ATOM 2610 H2 HOH A 870 21.613 4.057 20.613 1.00 0.00
+ATOM 2611 O HOH A 871 29.024 28.817 24.333 1.00 0.00
+ATOM 2612 H1 HOH A 871 29.866 29.168 24.625 1.00 0.00
+ATOM 2613 H2 HOH A 871 28.850 28.086 24.926 1.00 0.00
+ATOM 2614 O HOH A 872 16.840 1.214 27.090 1.00 0.00
+ATOM 2615 H1 HOH A 872 17.480 0.599 27.450 1.00 0.00
+ATOM 2616 H2 HOH A 872 17.127 2.071 27.405 1.00 0.00
+ATOM 2617 O HOH A 873 26.162 26.408 3.909 1.00 0.00
+ATOM 2618 H1 HOH A 873 25.671 27.217 4.052 1.00 0.00
+ATOM 2619 H2 HOH A 873 25.814 26.059 3.089 1.00 0.00
+ATOM 2620 O HOH A 874 17.044 28.416 24.818 1.00 0.00
+ATOM 2621 H1 HOH A 874 17.585 28.510 25.602 1.00 0.00
+ATOM 2622 H2 HOH A 874 17.179 27.510 24.541 1.00 0.00
+ATOM 2623 O HOH A 875 23.624 24.957 22.076 1.00 0.00
+ATOM 2624 H1 HOH A 875 22.856 24.603 21.627 1.00 0.00
+ATOM 2625 H2 HOH A 875 24.154 25.342 21.378 1.00 0.00
+ATOM 2626 O HOH A 876 21.257 23.521 20.788 1.00 0.00
+ATOM 2627 H1 HOH A 876 20.522 23.086 20.357 1.00 0.00
+ATOM 2628 H2 HOH A 876 20.860 23.997 21.517 1.00 0.00
+ATOM 2629 O HOH A 877 3.177 29.702 23.865 1.00 0.00
+ATOM 2630 H1 HOH A 877 2.899 29.504 22.971 1.00 0.00
+ATOM 2631 H2 HOH A 877 3.613 30.552 23.799 1.00 0.00
+ATOM 2632 O HOH A 878 24.426 9.420 20.116 1.00 0.00
+ATOM 2633 H1 HOH A 878 25.257 9.635 20.540 1.00 0.00
+ATOM 2634 H2 HOH A 878 23.758 9.761 20.711 1.00 0.00
+ATOM 2635 O HOH A 879 2.708 21.165 0.535 1.00 0.00
+ATOM 2636 H1 HOH A 879 1.867 21.623 0.544 1.00 0.00
+ATOM 2637 H2 HOH A 879 2.894 21.025 -0.394 1.00 0.00
+ATOM 2638 O HOH A 880 18.578 26.577 19.979 1.00 0.00
+ATOM 2639 H1 HOH A 880 19.401 27.010 20.205 1.00 0.00
+ATOM 2640 H2 HOH A 880 17.939 26.942 20.590 1.00 0.00
+ATOM 2641 O HOH A 881 23.962 1.671 23.362 1.00 0.00
+ATOM 2642 H1 HOH A 881 23.088 1.950 23.637 1.00 0.00
+ATOM 2643 H2 HOH A 881 24.005 0.745 23.601 1.00 0.00
+ATOM 2644 O HOH A 882 28.810 16.130 29.039 1.00 0.00
+ATOM 2645 H1 HOH A 882 29.419 16.859 28.924 1.00 0.00
+ATOM 2646 H2 HOH A 882 29.371 15.359 29.122 1.00 0.00
+ATOM 2647 O HOH A 883 23.597 20.450 6.103 1.00 0.00
+ATOM 2648 H1 HOH A 883 24.459 20.051 6.222 1.00 0.00
+ATOM 2649 H2 HOH A 883 23.628 20.834 5.227 1.00 0.00
+ATOM 2650 O HOH A 884 21.023 21.960 17.346 1.00 0.00
+ATOM 2651 H1 HOH A 884 20.645 22.065 18.220 1.00 0.00
+ATOM 2652 H2 HOH A 884 21.461 22.793 17.172 1.00 0.00
+ATOM 2653 O HOH A 885 29.362 6.470 21.742 1.00 0.00
+ATOM 2654 H1 HOH A 885 28.973 6.175 20.919 1.00 0.00
+ATOM 2655 H2 HOH A 885 29.030 5.857 22.398 1.00 0.00
+ATOM 2656 O HOH A 886 5.043 20.264 23.318 1.00 0.00
+ATOM 2657 H1 HOH A 886 5.437 20.810 23.998 1.00 0.00
+ATOM 2658 H2 HOH A 886 4.237 19.932 23.714 1.00 0.00
+ATOM 2659 O HOH A 887 24.570 27.917 29.588 1.00 0.00
+ATOM 2660 H1 HOH A 887 24.932 27.072 29.322 1.00 0.00
+ATOM 2661 H2 HOH A 887 25.186 28.247 30.242 1.00 0.00
+ATOM 2662 O HOH A 888 22.320 0.607 0.020 1.00 0.00
+ATOM 2663 H1 HOH A 888 22.853 0.330 0.765 1.00 0.00
+ATOM 2664 H2 HOH A 888 22.956 0.821 -0.663 1.00 0.00
+ATOM 2665 O HOH A 889 2.068 2.446 19.640 1.00 0.00
+ATOM 2666 H1 HOH A 889 2.040 3.105 18.946 1.00 0.00
+ATOM 2667 H2 HOH A 889 1.396 1.810 19.395 1.00 0.00
+ATOM 2668 O HOH A 890 16.032 29.264 18.590 1.00 0.00
+ATOM 2669 H1 HOH A 890 15.095 29.177 18.413 1.00 0.00
+ATOM 2670 H2 HOH A 890 16.140 28.929 19.480 1.00 0.00
+ATOM 2671 O HOH A 891 20.390 24.212 23.204 1.00 0.00
+ATOM 2672 H1 HOH A 891 20.087 25.111 23.330 1.00 0.00
+ATOM 2673 H2 HOH A 891 19.843 23.690 23.791 1.00 0.00
+ATOM 2674 O HOH A 892 0.873 6.221 0.905 1.00 0.00
+ATOM 2675 H1 HOH A 892 1.202 6.675 0.129 1.00 0.00
+ATOM 2676 H2 HOH A 892 1.617 6.202 1.506 1.00 0.00
+ATOM 2677 O HOH A 893 4.567 25.866 25.974 1.00 0.00
+ATOM 2678 H1 HOH A 893 3.632 26.032 26.091 1.00 0.00
+ATOM 2679 H2 HOH A 893 4.705 24.995 26.348 1.00 0.00
+ATOM 2680 O HOH A 894 10.005 26.237 21.969 1.00 0.00
+ATOM 2681 H1 HOH A 894 10.832 25.766 22.074 1.00 0.00
+ATOM 2682 H2 HOH A 894 10.265 27.149 21.833 1.00 0.00
+ATOM 2683 O HOH A 895 13.118 29.251 18.104 1.00 0.00
+ATOM 2684 H1 HOH A 895 13.425 28.662 17.415 1.00 0.00
+ATOM 2685 H2 HOH A 895 12.349 29.679 17.728 1.00 0.00
+TER 2686 HOH A 895
+END
diff --git a/studies/RDF_test/targets/WATER/rdf.dat b/studies/RDF_test/targets/WATER/rdf.dat
new file mode 100644
index 000000000..a54456268
--- /dev/null
+++ b/studies/RDF_test/targets/WATER/rdf.dat
@@ -0,0 +1,1237 @@
+#Please give rdf range in Angstroms
+#Here the second phase point is the same data but will be compared
+#to calculated RDF at 600 K to highlight the change in MSD
+RDF type O&type O
+@PT 0
+1.86 0.000
+1.89 0.000
+1.92 0.000
+1.95 0.000
+1.98 0.000
+2.01 0.000
+2.04 0.000
+2.07 0.000
+2.10 0.000
+2.13 0.000
+2.16 0.000
+2.19 0.000
+2.22 0.000
+2.25 0.000
+2.28 0.000
+2.31 0.001
+2.34 0.005
+2.37 0.010
+2.40 0.023
+2.43 0.053
+2.46 0.115
+2.49 0.247
+2.52 0.452
+2.55 0.778
+2.58 1.178
+2.61 1.636
+2.64 2.078
+2.67 2.444
+2.70 2.661
+2.73 2.750
+2.76 2.741
+2.79 2.620
+2.82 2.438
+2.85 2.235
+2.88 2.008
+2.91 1.798
+2.94 1.605
+2.97 1.439
+3.00 1.294
+3.03 1.189
+3.06 1.087
+3.09 1.016
+3.12 0.947
+3.15 0.902
+3.18 0.862
+3.21 0.840
+3.24 0.819
+3.27 0.807
+3.30 0.794
+3.33 0.784
+3.36 0.780
+3.39 0.787
+3.42 0.788
+3.45 0.790
+3.48 0.798
+3.51 0.799
+3.54 0.807
+3.57 0.821
+3.60 0.829
+3.63 0.845
+3.66 0.852
+3.69 0.875
+3.72 0.891
+3.75 0.907
+3.78 0.917
+3.81 0.935
+3.84 0.955
+3.87 0.976
+3.90 0.989
+3.93 1.003
+3.96 1.022
+3.99 1.026
+4.02 1.034
+4.05 1.055
+4.08 1.067
+4.11 1.072
+4.14 1.085
+4.17 1.085
+4.20 1.100
+4.23 1.103
+4.26 1.115
+4.29 1.127
+4.32 1.128
+4.35 1.135
+4.38 1.140
+4.41 1.151
+4.44 1.152
+4.47 1.155
+4.50 1.161
+4.53 1.161
+4.56 1.153
+4.59 1.158
+4.62 1.152
+4.65 1.144
+4.68 1.140
+4.71 1.131
+4.74 1.116
+4.77 1.110
+4.80 1.096
+4.83 1.085
+4.86 1.071
+4.89 1.057
+4.92 1.046
+4.95 1.032
+4.98 1.019
+5.01 1.003
+5.04 0.987
+5.07 0.977
+5.10 0.964
+5.13 0.954
+5.16 0.938
+5.19 0.930
+5.22 0.920
+5.25 0.914
+5.28 0.908
+5.31 0.900
+5.34 0.894
+5.37 0.889
+5.40 0.884
+5.43 0.883
+5.46 0.880
+5.49 0.883
+5.52 0.881
+5.55 0.879
+5.58 0.877
+5.61 0.883
+5.64 0.882
+5.67 0.886
+5.70 0.892
+5.73 0.898
+5.76 0.903
+5.79 0.907
+5.82 0.913
+5.85 0.921
+5.88 0.929
+5.91 0.933
+5.94 0.939
+5.97 0.951
+6.00 0.956
+6.03 0.961
+6.06 0.964
+6.09 0.971
+6.12 0.980
+6.15 0.988
+6.18 0.989
+6.21 0.999
+6.24 1.005
+6.27 1.012
+6.30 1.016
+6.33 1.023
+6.36 1.026
+6.39 1.029
+6.42 1.034
+6.45 1.039
+6.48 1.043
+6.51 1.044
+6.54 1.051
+6.57 1.051
+6.60 1.051
+6.63 1.052
+6.66 1.058
+6.69 1.057
+6.72 1.058
+6.75 1.059
+6.78 1.061
+6.81 1.059
+6.84 1.059
+6.87 1.059
+6.90 1.058
+6.93 1.056
+6.96 1.056
+6.99 1.058
+7.02 1.053
+7.05 1.048
+7.08 1.043
+7.11 1.042
+7.14 1.038
+7.17 1.037
+7.20 1.032
+7.23 1.029
+7.26 1.025
+7.29 1.020
+7.32 1.018
+7.35 1.014
+7.38 1.009
+7.41 1.009
+7.44 1.005
+7.47 0.998
+7.50 0.997
+7.53 0.993
+7.56 0.989
+7.59 0.986
+7.62 0.983
+7.65 0.981
+7.68 0.979
+7.71 0.975
+7.74 0.978
+7.77 0.976
+7.80 0.972
+7.83 0.972
+7.86 0.971
+7.89 0.970
+7.92 0.970
+7.95 0.971
+7.98 0.973
+8.01 0.973
+8.04 0.975
+ENDPT
+@PT 1
+1.86 0.000
+1.89 0.000
+1.92 0.000
+1.95 0.000
+1.98 0.000
+2.01 0.000
+2.04 0.000
+2.07 0.000
+2.10 0.000
+2.13 0.000
+2.16 0.000
+2.19 0.000
+2.22 0.000
+2.25 0.000
+2.28 0.000
+2.31 0.001
+2.34 0.005
+2.37 0.010
+2.40 0.023
+2.43 0.053
+2.46 0.115
+2.49 0.247
+2.52 0.452
+2.55 0.778
+2.58 1.178
+2.61 1.636
+2.64 2.078
+2.67 2.444
+2.70 2.661
+2.73 2.750
+2.76 2.741
+2.79 2.620
+2.82 2.438
+2.85 2.235
+2.88 2.008
+2.91 1.798
+2.94 1.605
+2.97 1.439
+3.00 1.294
+3.03 1.189
+3.06 1.087
+3.09 1.016
+3.12 0.947
+3.15 0.902
+3.18 0.862
+3.21 0.840
+3.24 0.819
+3.27 0.807
+3.30 0.794
+3.33 0.784
+3.36 0.780
+3.39 0.787
+3.42 0.788
+3.45 0.790
+3.48 0.798
+3.51 0.799
+3.54 0.807
+3.57 0.821
+3.60 0.829
+3.63 0.845
+3.66 0.852
+3.69 0.875
+3.72 0.891
+3.75 0.907
+3.78 0.917
+3.81 0.935
+3.84 0.955
+3.87 0.976
+3.90 0.989
+3.93 1.003
+3.96 1.022
+3.99 1.026
+4.02 1.034
+4.05 1.055
+4.08 1.067
+4.11 1.072
+4.14 1.085
+4.17 1.085
+4.20 1.100
+4.23 1.103
+4.26 1.115
+4.29 1.127
+4.32 1.128
+4.35 1.135
+4.38 1.140
+4.41 1.151
+4.44 1.152
+4.47 1.155
+4.50 1.161
+4.53 1.161
+4.56 1.153
+4.59 1.158
+4.62 1.152
+4.65 1.144
+4.68 1.140
+4.71 1.131
+4.74 1.116
+4.77 1.110
+4.80 1.096
+4.83 1.085
+4.86 1.071
+4.89 1.057
+4.92 1.046
+4.95 1.032
+4.98 1.019
+5.01 1.003
+5.04 0.987
+5.07 0.977
+5.10 0.964
+5.13 0.954
+5.16 0.938
+5.19 0.930
+5.22 0.920
+5.25 0.914
+5.28 0.908
+5.31 0.900
+5.34 0.894
+5.37 0.889
+5.40 0.884
+5.43 0.883
+5.46 0.880
+5.49 0.883
+5.52 0.881
+5.55 0.879
+5.58 0.877
+5.61 0.883
+5.64 0.882
+5.67 0.886
+5.70 0.892
+5.73 0.898
+5.76 0.903
+5.79 0.907
+5.82 0.913
+5.85 0.921
+5.88 0.929
+5.91 0.933
+5.94 0.939
+5.97 0.951
+6.00 0.956
+6.03 0.961
+6.06 0.964
+6.09 0.971
+6.12 0.980
+6.15 0.988
+6.18 0.989
+6.21 0.999
+6.24 1.005
+6.27 1.012
+6.30 1.016
+6.33 1.023
+6.36 1.026
+6.39 1.029
+6.42 1.034
+6.45 1.039
+6.48 1.043
+6.51 1.044
+6.54 1.051
+6.57 1.051
+6.60 1.051
+6.63 1.052
+6.66 1.058
+6.69 1.057
+6.72 1.058
+6.75 1.059
+6.78 1.061
+6.81 1.059
+6.84 1.059
+6.87 1.059
+6.90 1.058
+6.93 1.056
+6.96 1.056
+6.99 1.058
+7.02 1.053
+7.05 1.048
+7.08 1.043
+7.11 1.042
+7.14 1.038
+7.17 1.037
+7.20 1.032
+7.23 1.029
+7.26 1.025
+7.29 1.020
+7.32 1.018
+7.35 1.014
+7.38 1.009
+7.41 1.009
+7.44 1.005
+7.47 0.998
+7.50 0.997
+7.53 0.993
+7.56 0.989
+7.59 0.986
+7.62 0.983
+7.65 0.981
+7.68 0.979
+7.71 0.975
+7.74 0.978
+7.77 0.976
+7.80 0.972
+7.83 0.972
+7.86 0.971
+7.89 0.970
+7.92 0.970
+7.95 0.971
+7.98 0.973
+8.01 0.973
+8.04 0.975
+ENDPT
+ENDRDF
+RDF type H&type H
+@PT 0
+1.83 0.21
+1.86 0.22
+1.89 0.25
+1.92 0.30
+1.95 0.38
+1.98 0.46
+2.01 0.54
+2.04 0.64
+2.07 0.74
+2.10 0.83
+2.13 0.93
+2.16 1.02
+2.19 1.09
+2.22 1.16
+2.25 1.21
+2.28 1.25
+2.31 1.27
+2.34 1.28
+2.37 1.28
+2.40 1.27
+2.43 1.24
+2.46 1.21
+2.49 1.17
+2.52 1.13
+2.55 1.08
+2.58 1.04
+2.61 0.99
+2.64 0.95
+2.67 0.91
+2.70 0.88
+2.73 0.85
+2.76 0.82
+2.79 0.80
+2.82 0.79
+2.85 0.77
+2.88 0.77
+2.91 0.76
+2.94 0.76
+2.97 0.76
+3.00 0.77
+3.03 0.78
+3.06 0.79
+3.09 0.80
+3.12 0.82
+3.15 0.83
+3.18 0.85
+3.21 0.86
+3.24 0.88
+3.27 0.89
+3.30 0.91
+3.33 0.93
+3.36 0.95
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+ENDPT
+@PT 1
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+ENDPT
+ENDRDF
+RDF type O&type H
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+ENDPT
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+ENDPT
+ENDRDF
diff --git a/studies/RDF_test/test.in b/studies/RDF_test/test.in
new file mode 100644
index 000000000..5729ea254
--- /dev/null
+++ b/studies/RDF_test/test.in
@@ -0,0 +1,31 @@
+#Simplest possible ForceBalance input file with two targets.
+
+$options
+verbose_options True
+forcefield tip4pfb.xml
+jobtype newton
+convergence_objective 0.01
+#CONSTRAIN_CHARGE 1
+rigid_water true
+TRUST0 0.15
+
+$target
+save_traj 2
+Force_CUDA 1
+openmm_platform CUDA
+
+type Liquid_OpenMM
+name WATER
+liquid_eq_steps 1000
+liquid_md_steps 6000
+gas_eq_steps 500
+gas_md_steps 5000
+liquid_timestep 2.0
+liquid_interval 2
+nonbonded_cutoff 11.0
+
+# Parameters for self-polarization correction of nonpolarizable water
+self_pol_mu0 1.855
+self_pol_alpha 1.47
+$end
+