diff --git a/src/abinitio.py b/src/abinitio.py index 6237f6a37..849447a8d 100644 --- a/src/abinitio.py +++ b/src/abinitio.py @@ -59,7 +59,6 @@ def __init__(self,options,tgt_opts,forcefield): #======================================# # Options that are given by the parser # #======================================# - ## Number of snapshots self.set_option(tgt_opts,'shots','ns') ## Whether to use WHAM Boltzmann weights diff --git a/src/data/npt.py b/src/data/npt.py index 0b1e1e650..4c1bfcf57 100755 --- a/src/data/npt.py +++ b/src/data/npt.py @@ -186,6 +186,48 @@ def energy_driver(mvals_): G[i,:] = EDG[:] return G, GDx, GDy, GDz +def rpmd_energy_derivatives(engine, FF, mvals, h, pgrad, length, AGrad=True, dipole=False): + """ + Compute the first and second derivatives of a set of snapshot + energies with respect to the force field parameters. + + This is analagous to the energy_derivatives function above, but is + specific for calculating derivatives for rpmd, which has + an additional term due to the force term in the centroid virial + estimator. + """ + G = np.zeros((FF.np,length)) + GDx = np.zeros((FF.np,length)) + GDy = np.zeros((FF.np,length)) + GDz = np.zeros((FF.np,length)) + RPMDG = np.zeros((FF.np,length)) + RPMDG_frc_term = np.zeros((FF.np,length)) + if not AGrad: + return G, GDx, GDy, GDz, RPMDG, RPMDG_frc_term + def rpmd_energy_driver(mvals_): + FF.make(mvals_) + if dipole: + return engine.energy_dipole_rpmd() + else: + return engine.energy_rpmd() + + ED0 = rpmd_energy_driver(mvals) + for i in pgrad: + logger.info("%i %s\r" % (i, (FF.plist[i] + " "*30))) + ERPMDG, _ = f12d3p(fdwrap(rpmd_energy_driver,mvals,i),h,f0=ED0) + if dipole: + G[i,:] = ERPMDG[:,0] + GDx[i,:] = ERPMDG[:,1] + GDy[i,:] = ERPMDG[:,2] + GDz[i,:] = ERPMDG[:,3] + RPMDG[i,:] = ERPMDG[:,4] + RPMDG_frc_term[i,:] = ERPMDG[:,5] + else: + G[i,:] = ERPMDG[:,0] + RPMDG[i,:] = ERPMDG[:,1] + RPMDG_frc_term[i,:] = ERPMDG[:,2] + return G, GDx, GDy, GDz, RPMDG, RPMDG_frc_term + def property_derivatives(engine, FF, mvals, h, pgrad, kT, property_driver, property_kwargs, AGrad=True): """ @@ -312,7 +354,7 @@ def main(): # Number of threads, multiple timestep integrator, anisotropic box etc. threads = TgtOptions.get('md_threads', 1) mts = TgtOptions.get('mts_integrator', 0) - rpmd_beads = TgtOptions.get('rpmd_beads', 0) + rpmd_opts = TgtOptions.get('rpmd_opts', []) force_cuda = TgtOptions.get('force_cuda', 0) nbarostat = TgtOptions.get('n_mcbarostat', 25) anisotropic = TgtOptions.get('anisotropic_box', 0) @@ -375,7 +417,7 @@ def main(): EngOpts["gas"]["gmx_top"] = os.path.splitext(gas_fnm)[0] + ".top" EngOpts["gas"]["gmx_mdp"] = os.path.splitext(gas_fnm)[0] + ".mdp" if force_cuda: logger.warn("force_cuda option has no effect on Gromacs engine.") - if rpmd_beads > 0: raise RuntimeError("Gromacs cannot handle RPMD.") + if len(rpmd_opts) > 0: raise RuntimeError("Gromacs cannot handle RPMD.") if mts: logger.warn("Gromacs not configured for multiple timestep integrator.") if anisotropic: logger.warn("Gromacs not configured for anisotropic box scaling.") elif engname == "tinker": @@ -384,7 +426,7 @@ def main(): EngOpts["liquid"]["tinker_key"] = os.path.splitext(liquid_fnm)[0] + ".key" EngOpts["gas"]["tinker_key"] = os.path.splitext(gas_fnm)[0] + ".key" if force_cuda: logger.warn("force_cuda option has no effect on Tinker engine.") - if rpmd_beads > 0: raise RuntimeError("TINKER cannot handle RPMD.") + if len(rpmd_opts) > 0: raise RuntimeError("TINKER cannot handle RPMD.") if mts: logger.warn("Tinker not configured for multiple timestep integrator.") EngOpts["liquid"].update(GenOpts) EngOpts["gas"].update(GenOpts) @@ -399,11 +441,11 @@ def main(): ("nsave", int(1000 * liquid_intvl / liquid_timestep)), ("verbose", True), ('save_traj', TgtOptions['save_traj']), ("threads", threads), ("anisotropic", anisotropic), ("nbarostat", nbarostat), - ("mts", mts), ("rpmd_beads", rpmd_beads), ("faststep", faststep)]) + ("mts", mts), ("rpmd_opts", rpmd_opts), ("faststep", faststep)]) MDOpts["gas"] = OrderedDict([("nsteps", gas_nsteps), ("timestep", gas_timestep), ("temperature", temperature), ("nsave", int(1000 * gas_intvl / gas_timestep)), ("nequil", gas_nequil), ("minimize", minimize), ("threads", 1), ("mts", mts), - ("rpmd_beads", rpmd_beads), ("faststep", faststep)]) + ("rpmd_opts", rpmd_opts), ("faststep", faststep)]) # Energy components analysis disabled for OpenMM MTS because it uses force groups if (engname == "openmm" and mts): logger.warn("OpenMM with MTS integrator; energy components analysis will be disabled.\n") @@ -418,17 +460,29 @@ def main(): printcool("Condensed phase molecular dynamics", color=4, bold=True) + run_pimd = len(rpmd_opts) > 0 + # This line runs the condensed phase simulation. click() - prop_return = Liquid.molecular_dynamics(**MDOpts["liquid"]) + if not run_pimd: + prop_return = Liquid.molecular_dynamics(**MDOpts["liquid"]) + else: + prop_return = Liquid.run_pimd(**MDOpts["liquid"]) + # Note: simulation will crash on xstream unless I delete + # the existing simulation here. Probably has to do with + # a device pointer. + del Liquid.simulation logger.info("Liquid phase MD simulation took %.3f seconds\n" % click()) Rhos = prop_return['Rhos'] Potentials = prop_return['Potentials'] Kinetics = prop_return['Kinetics'] + if 'Primitive_kinetics' in prop_return: + Primitive_kinetics = prop_return['Primitive_kinetics'] + Cp_corrections = prop_return['Cp_corrections'] Volumes = prop_return['Volumes'] Dips = prop_return['Dips'] EDA = prop_return['Ecomps'] - + #getone = prop_return['One'] # Create a bunch of physical constants. # Energies are in kJ/mol # Lengths are in nanometers. @@ -452,6 +506,13 @@ def main(): pV = atm_unit * pressure * Volumes pV_avg, pV_err = mean_stderr(pV) Rho_avg, Rho_err = mean_stderr(Rhos) + if run_pimd: + PKE = Potentials + Primitive_kinetics + PKE_avg, PKE_err = mean_stderr(PKE) + Cp_corr_avg, Cp_corr_err = mean_stderr(Cp_corrections) + # Express RPMDH using primitive estimator. H expressed + # in terms of centroid virial estimator. + RPMDH = PKE + pV PrintEDA(EDA, NMol) #==============================================# @@ -462,7 +523,11 @@ def main(): printcool("Gas phase molecular dynamics", color=4, bold=True) click() - mprop_return = Gas.molecular_dynamics(**MDOpts["gas"]) + if not run_pimd: + mprop_return = Gas.molecular_dynamics(**MDOpts["gas"]) + else: + mprop_return = Gas.run_pimd(**MDOpts["gas"]) + del Gas.simulation logger.info("Gas phase MD simulation took %.3f seconds\n" % click()) mPotentials = mprop_return['Potentials'] mKinetics = mprop_return['Kinetics'] @@ -486,20 +551,36 @@ def main(): Liquid = Engine(name="liquid", openmm_precision="double", **EngOpts["liquid"]) Gas = Engine(name="gas", openmm_precision="double", **EngOpts["gas"]) - # Compute the energy and dipole derivatives. - printcool("Condensed phase energy and dipole derivatives\nInitializing array to length %i" % len(Energies), color=4, bold=True) - click() - G, GDx, GDy, GDz = energy_derivatives(Liquid, FF, mvals, h, pgrad, len(Energies), AGrad, dipole=True) - logger.info("Condensed phase energy derivatives took %.3f seconds\n" % click()) - click() - printcool("Gas phase energy derivatives", color=4, bold=True) - mG, _, __, ___ = energy_derivatives(Gas, FF, mvals, h, pgrad, len(mEnergies), AGrad, dipole=False) - logger.info("Gas phase energy derivatives took %.3f seconds\n" % click()) - + if not run_pimd: + # Compute the energy and dipole derivatives. + printcool("Condensed phase energy and dipole derivatives\nInitializing array to length %i" % len(Energies), color=4, bold=True) + click() + G, GDx, GDy, GDz = energy_derivatives(Liquid, FF, mvals, h, pgrad, len(Energies), AGrad, dipole=True) + logger.info("Condensed phase energy derivatives took %.3f seconds\n" % click()) + click() + printcool("Gas phase energy derivatives", color=4, bold=True) + mG, _, __, ___ = energy_derivatives(Gas, FF, mvals, h, pgrad, len(mEnergies), AGrad, dipole=False) + logger.info("Gas phase energy derivatives took %.3f seconds\n" % click()) + else: + logger.info("Calculating derivatives of RPMD energy terms with finite difference step size: %f\n" % h) + printcool("Condensed phase rpmd derivatives\nInitializing array to length %i" % len(Energies), color=4, bold=True) + click() + G, GDx, GDy, GDz, RPMDG, RPMDG_frc_term = rpmd_energy_derivatives(Liquid, FF, mvals, h, pgrad, len(Energies), AGrad, dipole=True) + logger.info("Condensed phase rpmd derivatives took %.3f seconds\n" % click()) + del Liquid + click() + printcool("Gas phase rpmd term derivatives", color=4, bold=True) + mG, _, __, ___, RPMDmG, RPMDmG_frc_term = rpmd_energy_derivatives(Gas, FF, mvals, h, pgrad, len(mEnergies), AGrad) + logger.info("Gas phase rpmd cv term derivatives took %.3f seconds\n" % click()) + del Gas #==============================================# # Condensed phase properties and derivatives. # #==============================================# + #---- + # Just get one + #---- + #---- # Density #---- @@ -548,13 +629,22 @@ def calc_rho(b = None, **kwargs): Hvap_err = np.sqrt(Ene_err**2 / NMol**2 + mEne_err**2 + pV_err**2/NMol**2) # Build the first Hvap derivative. - GHvap = np.mean(G,axis=1) - GHvap += mBeta * (flat(np.mat(G) * col(Energies)) / L - Ene_avg * np.mean(G, axis=1)) - GHvap /= NMol - GHvap -= np.mean(mG,axis=1) - GHvap -= mBeta * (flat(np.mat(mG) * col(mEnergies)) / L - mEne_avg * np.mean(mG, axis=1)) - GHvap *= -1 - GHvap -= mBeta * (flat(np.mat(G) * col(pV)) / L - np.mean(pV) * np.mean(G, axis=1)) / NMol + if not run_pimd: + GHvap = np.mean(G,axis=1) + GHvap += mBeta * (flat(np.mat(G) * col(Energies)) / L - Ene_avg * np.mean(G, axis=1)) + GHvap /= NMol + GHvap -= np.mean(mG,axis=1) + GHvap -= mBeta * (flat(np.mat(mG) * col(mEnergies)) / L - mEne_avg * np.mean(mG, axis=1)) + GHvap *= -1 + GHvap -= mBeta * (flat(np.mat(G) * col(pV)) / L - np.mean(pV) * np.mean(G, axis=1)) / NMol + else: + GHvap = np.mean(RPMDG,axis=1) + GHvap += mBeta * (flat(np.mat(G) * col(Energies)) / L - Ene_avg * np.mean(G, axis=1)) + GHvap /= NMol + GHvap -= np.mean(RPMDmG,axis=1) + GHvap -= mBeta * (flat(np.mat(mG) * col(mEnergies)) / L - mEne_avg * np.mean(mG, axis=1)) + GHvap *= -1 + GHvap -= mBeta * (flat(np.mat(G) * col(pV)) / L - np.mean(pV) * np.mean(G, axis=1)) / NMol Sep = printcool("Enthalpy of Vaporization: % .4f +- %.4f kJ/mol\nAnalytic Derivative:" % (Hvap_avg, Hvap_err)) FF.print_map(vals=GHvap) @@ -578,20 +668,36 @@ def calc_alpha(b = None, **kwargs): if 'v_' in kwargs: v_ = kwargs['v_'] return 1/(kT*T) * (bzavg(h_*v_,b)-bzavg(h_,b)*bzavg(v_,b))/bzavg(v_,b) - Alpha = calc_alpha(None, **{'h_':H, 'v_':V}) + if not run_pimd: + Alpha = calc_alpha(None, **{'h_':H, 'v_':V}) + else: + Alpha = calc_alpha(None, **{'h_':RPMDH, 'v_':V}) Alphaboot = [] for i in range(numboots): boot = np.random.randint(L,size=L) - Alphaboot.append(calc_alpha(None, **{'h_':H[boot], 'v_':V[boot]})) + if not run_pimd: + Alphaboot.append(calc_alpha(None, **{'h_':H[boot], 'v_':V[boot]})) + else: + Alphaboot.append(calc_alpha(None, **{'h_':RPMDH[boot], 'v_':V[boot]})) Alphaboot = np.array(Alphaboot) - Alpha_err = np.std(Alphaboot) * max([np.sqrt(statisticalInefficiency(V)),np.sqrt(statisticalInefficiency(H))]) + if not run_pimd: + Alpha_err = np.std(Alphaboot) * max([np.sqrt(statisticalInefficiency(V)),np.sqrt(statisticalInefficiency(H))]) + else: + Alpha_err = np.std(Alphaboot) * max([np.sqrt(statisticalInefficiency(V)),np.sqrt(statisticalInefficiency(RPMDH))]) # Thermal expansion coefficient analytic derivative - GAlpha1 = -1 * Beta * deprod(H*V) * avg(V) / avg(V)**2 - GAlpha2 = +1 * Beta * avg(H*V) * deprod(V) / avg(V)**2 - GAlpha3 = deprod(V)/avg(V) - Gbar - GAlpha4 = Beta * covde(H) - GAlpha = (GAlpha1 + GAlpha2 + GAlpha3 + GAlpha4)/(kT*T) + if not run_pimd: + GAlpha1 = -1 * Beta * deprod(H*V) * avg(V) / avg(V)**2 + GAlpha2 = +1 * Beta * avg(H*V) * deprod(V) / avg(V)**2 + GAlpha3 = deprod(V)/avg(V) - Gbar + GAlpha4 = Beta * covde(H) + GAlpha = (GAlpha1 + GAlpha2 + GAlpha3 + GAlpha4)/(kT*T) + else: + GAlpha1 = -1 * Beta * deprod(RPMDH*V) * avg(V) / avg(V)**2 + GAlpha2 = +1 * Beta * avg(RPMDH*V) * deprod(V) / avg(V)**2 + GAlpha3 = deprod(V)/avg(V) - Gbar + GAlpha4 = Beta * covde(RPMDH) + GAlpha = (GAlpha1 + GAlpha2 + GAlpha3 + GAlpha4)/(kT*T) Sep = printcool("Thermal expansion coefficient: % .4e +- %.4e K^-1\nAnalytic Derivative:" % (Alpha, Alpha_err)) FF.print_map(vals=GAlpha) if FDCheck: @@ -640,22 +746,45 @@ def calc_cp(b=None, **kwargs): if b is None: b = np.ones(L,dtype=float) if 'h_' in kwargs: h_ = kwargs['h_'] - Cp_ = 1/(NMol*kT*T) * (bzavg(h_**2,b) - bzavg(h_,b)**2) + if 'corrections' in kwargs: + corr = kwargs['corrections'] + if 'PIMD' in kwargs: + Cp_ = 1/(NMol*kT*T) * (bzavg(h_**2,b) - bzavg(h_,b)**2 + bzavg(corr,b)) + else: + Cp_ = 1/(NMol*kT*T) * (bzavg(h_**2,b) - bzavg(h_,b)**2) Cp_ *= 1000 / 4.184 return Cp_ - Cp = calc_cp(None,**{'h_':H}) + if not run_pimd: + Cp = calc_cp(None,**{'h_':H}) + else: + Cp = calc_cp(None,**{'h_':RPMDH, 'PIMD':True, 'corrections':Cp_corrections}) Cpboot = [] for i in range(numboots): boot = np.random.randint(L,size=L) - Cpboot.append(calc_cp(None,**{'h_':H[boot]})) + if not run_pimd: + Cpboot.append(calc_cp(None,**{'h_':H[boot]})) + else: + Cpboot.append(calc_cp(None,**{'h_':RPMDH[boot], 'RPMD':True, 'corrections':Cp_corrections[boot]})) Cpboot = np.array(Cpboot) - Cp_err = np.std(Cpboot) * np.sqrt(statisticalInefficiency(H)) + if not run_pimd: + Cp_err = np.std(Cpboot) * np.sqrt(statisticalInefficiency(H)) + else: + Cp_err = np.std(Cpboot) * np.sqrt(statisticalInefficiency(RPMDH)) # Isobaric heat capacity analytic derivative - GCp1 = 2*covde(H) * 1000 / 4.184 / (NMol*kT*T) - GCp2 = mBeta*covde(H**2) * 1000 / 4.184 / (NMol*kT*T) - GCp3 = 2*Beta*avg(H)*covde(H) * 1000 / 4.184 / (NMol*kT*T) - GCp = GCp1 + GCp2 + GCp3 + if not run_pimd: + GCp1 = 2*covde(H) * 1000 / 4.184 / (NMol*kT*T) + GCp2 = mBeta*covde(H**2) * 1000 / 4.184 / (NMol*kT*T) + GCp3 = 2*Beta*avg(H)*covde(H) * 1000 / 4.184 / (NMol*kT*T) + GCp = GCp1 + GCp2 + GCp3 + else: + GCp1 = 2*covde(RPMDH) * 1000 / 4.184 / (NMol*kT*T) + GCp2 = mBeta*covde(RPMDH**2) * 1000 / 4.184 / (NMol*kT*T) + GCp3 = 2*Beta*avg(RPMDH)*covde(RPMDH) * 1000 / 4.184 / (NMol*kT*T) + # One extra term due to the quantum correction from the + # primitive estimator. + GCp4 = mBeta*covde(Cp_corrections) * 1000 / 4.184 / (NMol*kT*T) + GCp = GCp1 + GCp2 + GCp3 + GCp4 Sep = printcool("Isobaric heat capacity: % .4e +- %.4e cal mol-1 K-1\nAnalytic Derivative:" % (Cp, Cp_err)) FF.print_map(vals=GCp) if FDCheck: @@ -709,12 +838,41 @@ def calc_eps0(b=None, **kwargs): Sep = printcool("Difference (Absolute, Fractional):") absfrac = ["% .4e % .4e" % (i-j, (i-j)/j) for i,j in zip(GEps0,GEps0_fd)] FF.print_map(vals=absfrac) + #------------------------------# + # Fit quantum kinetic energies # + #------------------------------# + if run_pimd: + # Centroid virial + RPMDGbar = np.mean(RPMDG,axis=1) + RPMDG_frc_bar = np.mean(RPMDG_frc_term,axis=1) + kin_avg, kin_err = mean_stderr(Kinetics) + GCVQKE = mBeta * covde(Kinetics) + GCVQKE += RPMDG_frc_bar + GCVQKE /= NMol + Sep = printcool("Centroid virial QKE: % .4e +- %.4e\nAnalytic Derivative:" % (kin_avg/NMol, kin_err/NMol)) + FF.print_map(vals=GCVQKE) + + # Primitive + pke_avg, pke_err = mean_stderr(Primitive_kinetics) + GPQKE = mBeta * covde(Primitive_kinetics) / NMol + Sep = printcool("Primitive QKE: % .4e +- %.4e\nAnalytic Derivative:" % (pke_avg/NMol, pke_err/NMol)) + FF.print_map(vals=GPQKE) logger.info("Writing final force field.\n") 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') + + if not run_pimd: + RPMDG = np.zeros(G.shape) + RPMDmG = np.zeros(mG.shape) + RPMDG_frc_term = np.zeros(G.shape) + Cp_corrections = np.zeros(np.array(Kinetics).shape) + Primitive_kinetics = np.zeros(np.array(Kinetics).shape) + pke_err = 0.0 + kin_err = 0.0 + + 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, kin_err, pke_err, NMol, Cp_corrections, RPMDG, RPMDmG, RPMDG_frc_term, Kinetics, Primitive_kinetics, run_pimd),'npt_result.p') if __name__ == "__main__": main() diff --git a/src/data/runcuda.sh b/src/data/runcuda.sh index a1079c2c1..3b7ee50be 100755 --- a/src/data/runcuda.sh +++ b/src/data/runcuda.sh @@ -54,9 +54,17 @@ elif [[ $HOSTNAME =~ "kid" ]] ; then export INCLUDE=$CUDA_HOME/include:$INCLUDE export BAK=/lustre/medusa/leeping/runcuda-backups elif [[ $HOSTNAME =~ "icme-gpu" || $HOSTNAME =~ "node0" ]] ; then - module load cuda55/toolkit - export OPENMM_CUDA_COMPILER=/cm/shared/apps/cuda55/toolkit/5.5.22/bin/nvcc - #export OPENMM_CUDA_COMPILER=/cm/shared/apps/cuda50/toolkit/5.0.35/bin/nvcc + if [[ x$OPENMM_CUDA_COMPILER == x ]] ; then + module load cuda55/toolkit + export OPENMM_CUDA_COMPILER=/cm/shared/apps/cuda55/toolkit/5.5.22/bin/nvcc + fi +elif [[ $HOSTNAME =~ "xs" ]] ; then + module load cudatoolkit/6.5.14 + #export OPENMM_CUDA_COMPILER=/global/opt/nvidia/cudatoolkit/6.5.14/bin/nvcc + #export CUDA_HOME=/global/opt/nvidia/cudatoolkit/6.5.14 + #export PATH=$CUDA_HOME/bin:$PATH + #export LD_LIBRARY_PATH=$CUDA_HOME/lib64:$CUDA_HOME/lib:$LD_LIBRARY_PATH + #export INCLUDE=$CUDA_HOME/include:$INCLUDE elif [[ $HOSTNAME =~ "longhorn" ]] ; then module unload intel module load gcc diff --git a/src/forcefield.py b/src/forcefield.py index 3ad3296f8..76a1f07dd 100644 --- a/src/forcefield.py +++ b/src/forcefield.py @@ -224,7 +224,7 @@ def __init__(self, options, verbose=True, printopt=True): ## AMOEBA mutual dipole convergence tolerance. self.set_option(options, 'amoeba_eps') ## Switch for rigid water molecules - self.set_option(options, 'rigid_water') + self.set_option(options, 'rigid_water', forceprint=True) ## Bypass the transformation and use physical parameters directly self.set_option(options, 'use_pvals') ## Allow duplicate parameter names (internally construct unique names) @@ -713,7 +713,7 @@ def make(self,vals=None,use_pvals=False,printdir=None,precision=12): OMMFormat = "%%.%ie" % precision def TXTFormat(number, precision): - SciNot = "%% .%ie" % precision + SciNot = "%% .%if" % precision if abs(number) < 1000 and abs(number) > 0.001: Decimal = "%% .%if" % precision Num = Decimal % number @@ -786,7 +786,7 @@ def TXTFormat(number, precision): whites[fld] = whites[fld][:-1] # Actually replace the field with the physical parameter value. if precision == 12: - newrd = "% 17.12e" % (wval) + newrd = "% 17.4f" % (wval) else: newrd = TXTFormat(wval, precision) # The new word might be longer than the old word. @@ -1342,7 +1342,8 @@ def build_qtrans2(tq, qid, qmap): def list_map(self): """ Create the plist, which is like a reversed version of the parameter map. More convenient for printing. """ if len(self.map) == 0: - warn_press_key('The parameter map has no elements (Okay if we are not actually tuning any parameters.)') + #warn_press_key('The parameter map has no elements (Okay if we are not actually tuning any parameters.)') + logger.warning('The parameter map has no elements (Okay if we are not actually tuning any parameters.)\n') else: self.plist = [[] for j in range(max([self.map[i] for i in self.map])+1)] for i in self.map: diff --git a/src/lammpsio.py b/src/lammpsio.py new file mode 100644 index 000000000..971e9a700 --- /dev/null +++ b/src/lammpsio.py @@ -0,0 +1,282 @@ +import os, sys, re +import copy +from re import match, sub, split, findall +import networkx as nx +from forcebalance.nifty import isint, isfloat, _exec, LinkFile, warn_once, which, onefile, listfiles, warn_press_key, wopen +import numpy as np +from forcebalance import BaseReader +from forcebalance.engine import Engine +from forcebalance.abinitio import AbInitio +from forcebalance.molecule import Molecule +from collections import OrderedDict, defaultdict + +from forcebalance.output import getLogger +logger = getLogger(__name__) + +# LAMMPS SPECIFIC IMPORTS +import ctypes as ct +import lammps, shutil, time +from pprint import pprint +from forcebalance.optimizer import Counter + +PS_minimum = np.array([-1.556, + -0.111, + 0.0, + -1.947, + 0.764, + 0.0, + -0.611, + 0.049, + 0.0]) + +class LAMMPS_INTERFACE(object): + + def __init__(self, fn_lmp): + # Load all LAMMPS commands + lammps_in = open(fn_lmp).read().splitlines() + self._lammps_in = lammps_in + + # Neighbor lists checked at every step + lammps_in.append('neigh_modify delay 0 every 1 check yes') + + # Instantiate + lmp = lammps.lammps(cmdargs=['-screen','none','-log','none']) + self._lmp = lmp + + # Command execution + for cmd in self._lammps_in: + lmp.command(cmd) + + # Gather some constants + natoms = lmp.get_natoms() + self.natoms = natoms + N = 3 * natoms + self.N = N + + # Ctypes array for LAMMPS position data + self._x_c = (N * ct.c_double)() + self._dV_dx = (N * ct.c_double)() + + def get_V(self, x, force=False): + # Our LAMMPS instance + lmp = self._lmp + + # Update LAMMPS positions + self._x_c[:] = x + lmp.scatter_atoms('x', 2, 3, self._x_c) + + # Update energy and forces in LAMMPS + lmp.command('run 1 pre yes post no') + + # Get energy and forces from LAMMPS + V = float(lmp.extract_compute('thermo_pe', 0, 0)) + + if force: + F_c = lmp.gather_atoms('f', 1, 3) + return V, F_c[:] + return V + +class LAMMPS(Engine): + + """ Engine for carrying out general purpose LAMMPS calculations. """ + + def __init__(self, name="lammps", **kwargs): + ## Keyword args that aren't in this list are filtered out. + self.valkwd = [] + super(LAMMPS,self).__init__(name=name, **kwargs) + + def setopts(self, **kwargs): + + """ Called by __init__ ; Set LAMMPS-specific options and load + input file. """ + pass + + def readsrc(self, **kwargs): + + """ Called by __init__ ; read files from the source directory. """ + + if 'mol' in kwargs: + self.mol = kwargs['mol'] + else: + raise RuntimeError('Coordinate file missing from target \ + directory.') + + def prepare(self, pbc=False, **kwargs): + + """ Called by __init__ ; prepare the temp directory. """ + + self.AtomLists = defaultdict(list) + self.AtomMask = [] + + ## Extract positions from molecule object + self.xyz_snapshots = [] + for I in range(len(self.mol)): + self.xyz_snapshots.append(self.mol.xyzs[I]) + + n_atoms = len(self.xyz_snapshots[0]) + if n_atoms == 9: + self.type = 'trimer' + elif n_atoms == 6: + self.type = 'dimer' + elif n_atoms == 3: + self.type = 'monomer' + else: + raise RuntimeError('Something went wrong in loading the \ + configuration coordinates.') + + ## Copy files for auxiliary lmp engines to be created + ## within tempdir. Note: lammps_files directory may already + ## exist in case of an optimization continuation. + try: + shutil.copytree(os.path.join(self.srcdir,'lammps_files'), + os.path.join(self.tempdir,'lammps_files')) + except OSError: + logger.info('lammps_files directory already exists in \ + the working directory. Continuing...\n') + ## Create all necessary lammps interfaces according + ## to the data contained in the target + self.create_interfaces() + + def create_interfaces(self): + + root = os.getcwd() + tempdir = self.tempdir + + if self.type == 'monomer': + os.chdir(os.path.join(tempdir,'lammps_files','monomer')) + self._lmp_main = LAMMPS_INTERFACE('in.water') + os.chdir(root) + elif self.type == 'dimer': + os.chdir(os.path.join(tempdir,'lammps_files','dimer')) + self._lmp_main = LAMMPS_INTERFACE('in.water') + + os.chdir(os.path.join(tempdir,'lammps_files','monomer')) + self._lmp_monomer = LAMMPS_INTERFACE('in.water') + os.chdir(root) + else: + os.chdir(os.path.join(tempdir,'lammps_files','trimer')) + self._lmp_main = LAMMPS_INTERFACE('in.water') + + os.chdir(os.path.join(tempdir,'lammps_files','dimer')) + self._lmp_dimer = LAMMPS_INTERFACE('in.water') + + os.chdir(os.path.join(tempdir,'lammps_files','monomer')) + self._lmp_monomer = LAMMPS_INTERFACE('in.water') + os.chdir(root) + + def evaluate_(self, force=False): + + """ + Utility function for computing energy and forces using LAMMPS + """ + Result = {} + snaps = self.xyz_snapshots + e_primary = np.array([self._lmp_main.get_V(coords.reshape((1,-1))[0]) \ + for coords in snaps]) + + if self.type == 'monomer': + # '1-body' energy. we subtract the energy of the structure + # minimized in the Partridge-Schwenke potential. + e_series_final = e_primary - self.PS_energy + + elif self.type == 'dimer': + lmp_m = self._lmp_monomer + e_m1 = np.array([lmp_m.get_V(coords[:3].reshape((1,-1))[0]) \ + for coords in snaps]) + e_m2 = np.array([lmp_m.get_V(coords[3:].reshape((1,-1))[0]) \ + for coords in snaps]) + # 2-body energy + e_series_final = e_primary - (e_m1 + e_m2) + + else: + lmp_m = self._lmp_monomer + lmp_d = self._lmp_dimer + e_m1 = np.array([lmp_m.get_V(coords[:3].reshape((1,-1))[0]) \ + for coords in snaps]) + e_m2 = np.array([lmp_m.get_V(coords[3:6].reshape((1,-1))[0]) \ + for coords in snaps]) + e_m3 = np.array([lmp_m.get_V(coords[6:].reshape((1,-1))[0]) \ + for coords in snaps]) + + def two_body_series(lmp_d, e_m1, e_m2, dimer_snaps): + e_pair = np.array([lmp_d.get_V(coords.reshape((1,-1))[0]) \ + for coords in dimer_snaps]) + return e_pair - (e_m1 + e_m2) + + d_snaps_1_2 = [coords[:6] for coords in snaps] + d_snaps_2_3 = [coords[3:] for coords in snaps] + d_snaps_1_3 = [np.vstack((coords[:3],coords[6:])) for coords in snaps] + e_2b_1 = two_body_series(lmp_d, e_m1, e_m2, d_snaps_1_2) + e_2b_2 = two_body_series(lmp_d, e_m2, e_m3, d_snaps_2_3) + e_2b_3 = two_body_series(lmp_d, e_m1, e_m3, d_snaps_1_3) + # 3-body energy + e_series_final = e_primary - (e_2b_1 + e_2b_2 + e_2b_3 + e_m1 + e_m2 + e_m3) + + KCAL_MOL_TO_KJ_MOL = 4.184 + Result['Energy'] = e_series_final * KCAL_MOL_TO_KJ_MOL + if force: + pass + return Result + + def energy(self): + + """ Computes the energy using LAMMPS over a trajectory. """ + + # TODO: Think about this. + # Make sure the forcefield written to the iter_000d directory is + # copied over to the lammps_files directories and instantiate + # new lammps interfaces. + # cwd at this point is the iter_000d directory + tempdir = self.tempdir + abs_run_dir = os.getcwd() + fn_ff = self.target.FF.fnms[0] + abs_path_ff = os.path.join(abs_run_dir,fn_ff) + abs_path_monomer = os.path.join(tempdir,'lammps_files','monomer',fn_ff) + abs_path_dimer = os.path.join(tempdir,'lammps_files','dimer',fn_ff) + abs_path_trimer = os.path.join(tempdir,'lammps_files','trimer',fn_ff) + + if self.type == 'trimer': + shutil.copy(abs_path_ff,abs_path_trimer) + shutil.copy(abs_path_ff,abs_path_dimer) + shutil.copy(abs_path_ff,abs_path_monomer) + elif self.type == 'dimer': + shutil.copy(abs_path_ff,abs_path_dimer) + shutil.copy(abs_path_ff,abs_path_monomer) + else: + shutil.copy(abs_path_ff,abs_path_monomer) + + self.create_interfaces() + + # Need to calculate a new offset each time + # we write a new force field file. + if self.type == 'monomer': + self.PS_energy = self._lmp_main.get_V(PS_minimum) + + if hasattr(self, 'xyz_snapshots'): + # Convert calculated energies to kJ/mol + return self.evaluate_()['Energy'] + else: + raise RuntimeError('Configuration snapshots \ + not present for target.') + +class AbInitio_LAMMPS(AbInitio): + + """Subclass of Target for force and energy matching + using LAMMPS.""" + + def __init__(self,options,tgt_opts,forcefield): + ## Coordinate file. + self.set_option(tgt_opts,'coords',default='all.gro') + ## PDB file for topology (if different from coordinate file.) + #self.set_option(tgt_opts, 'pdb') + ## AMBER home directory. + #self.set_option(options, 'amberhome') + ## AMBER home directory. + #self.set_option(tgt_opts, 'amber_leapcmd', 'leapcmd') + ## Nonbonded cutoff for AMBER (pacth). + #self.set_option(options, 'amber_nbcut', 'nbcut') + ## Name of the engine. + self.engine_ = LAMMPS + ## Initialize base class. + super(AbInitio_LAMMPS,self).__init__(options,tgt_opts,forcefield) + diff --git a/src/liquid.py b/src/liquid.py index b7a97330c..a883d43d5 100644 --- a/src/liquid.py +++ b/src/liquid.py @@ -98,6 +98,10 @@ 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 centroid virial QKE + self.set_option(tgt_opts,'w_cvqke',forceprint=True) + # Weight of primitive QKE + self.set_option(tgt_opts,'w_pqke',forceprint=True) # Normalize the contributions to the objective function self.set_option(tgt_opts,'w_normalize',forceprint=True) # Optionally pause on the zeroth step @@ -224,7 +228,7 @@ 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'] + 'cvib_inter','cni','devib_intra','devib_inter','cvqke','pqke'] self.RefData = OrderedDict() for line in R: if line[0] == "global": @@ -380,6 +384,8 @@ def print_item(key, heading, physunit): print_item("Kappa", "Isothermal Compressibility", "10^-6 bar^-1") print_item("Cp", "Isobaric Heat Capacity", "cal mol^-1 K^-1") print_item("Eps0", "Dielectric Constant", None) + print_item("Cvqke", "Centroid Virial QKE", "kJ mol^-1") + print_item("Pqke", "Primitive QKE", "kJ mol^-1") PrintDict['Total'] = "% 10s % 8s % 14.5e" % ("","",self.Objective) @@ -508,7 +514,9 @@ def read(self, mvals, AGrad=True, AHess=True): unpack = lp_load('forcebalance.p') mvals1 = unpack[1] - if len(mvals) > 0 and (np.max(np.abs(mvals1 - mvals)) > 1e-3): + if mvals1.shape != mvals.shape: + warn_press_key("mvals from forcebalance.p has different shape compared to internal values!\nmvals(call)=%s mvals(disk)=%s" % (mvals, mvals1)) + elif len(mvals1) > 0 and (np.max(np.abs(mvals1 - mvals)) > 1e-3): warn_press_key("mvals from forcebalance.p does not match up with internal values! (Are you reading data from a previous run?)\nmvals(call)=%s mvals(disk)=%s" % (mvals, mvals1)) for dn in range(Counter()-1, -1, -1): @@ -537,7 +545,8 @@ 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, Kin_errs, Pke_errs, NMols, \ + Cp_corrections, Grads_rpmd, mGrads_rpmd, Grads_rpmd_frc_term, Kinetics, Primitive_kinetics, RPMD_flags = ([Results[t][i] for t in range(len(Points))] for i in range(26)) # Determine the number of molecules if len(set(NMols)) != 1: logger.error(str(NMols)) @@ -545,7 +554,15 @@ def read(self, mvals, AGrad=True, AHess=True): raise RuntimeError else: NMol = list(set(NMols))[0] - + # Determine if RPMD was run + if len(set(RPMD_flags)) != 1: + logger.error('Error: RPMD simulations have been mixed with classical simulations. Simulations should be of uniform kind.\n') + raise RuntimeError + elif all(RPMD_flags): + RPMD = True + else: + RPMD = False + if not self.adapt_errors: self.AllResults = defaultdict(lambda:defaultdict(list)) @@ -568,10 +585,17 @@ def read(self, mvals, AGrad=True, AHess=True): self.AllResults[astrm]['GDz'].append(np.array([gd[2] for gd in GDips])) self.AllResults[astrm]['L'].append(len(Energies[0])) self.AllResults[astrm]['Steps'].append(self.liquid_md_steps) - + self.AllResults[astrm]['RPMDG'].append(np.array(Grads_rpmd)) + self.AllResults[astrm]['RPMDG_frc'].append(np.array(Grads_rpmd_frc_term)) + self.AllResults[astrm]['E_PKE'].append(np.array(Primitive_kinetics) + np.array(Potentials)) + self.AllResults[astrm]['Cp_corr'].append(np.array(Cp_corrections)) + self.AllResults[astrm]['Kinetics'].append(np.array(Kinetics)) + self.AllResults[astrm]['Primitive_kinetics'].append(np.array(Primitive_kinetics)) + if len(mPoints) > 0: self.AllResults[astrm]['mE'].append(np.array([i for pt, i in zip(Points,mEnergies) if pt in mPoints])) self.AllResults[astrm]['mG'].append(np.array([i for pt, i in zip(Points,mGrads) if pt in mPoints])) + self.AllResults[astrm]['mRPMDG'].append(np.array([i for pt, i in zip(Points,mGrads_rpmd) if pt in mPoints])) os.chdir(cwd) @@ -613,7 +637,9 @@ def get(self, mvals, AGrad=True, AHess=True): unpack = lp_load('forcebalance.p') mvals1 = unpack[1] - if len(mvals) > 0 and (np.max(np.abs(mvals1 - mvals)) > 1e-3): + if mvals1.shape != mvals.shape: + warn_press_key("mvals from forcebalance.p has different shape compared to internal values!\nmvals(call)=%s mvals(disk)=%s" % (mvals, mvals1)) + elif len(mvals1) > 0 and (np.max(np.abs(mvals1 - mvals)) > 1e-3): warn_press_key("mvals from forcebalance.p does not match up with internal values! (Are you reading data from a previous run?)\nmvals(call)=%s mvals(disk)=%s" % (mvals, mvals1)) mbar_verbose = False @@ -654,7 +680,8 @@ def get(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, Kin_errs, Pke_errs, NMols, \ + Cp_corrections, Grads_rpmd, mGrads_rpmd, Grads_rpmd_frc_term, Kinetics, Primitive_kinetics, RPMD_flags = ([Results[t][i] for t in range(len(Points))] for i in range(26)) # Determine the number of molecules if len(set(NMols)) != 1: logger.error(str(NMols)) @@ -662,7 +689,15 @@ def get(self, mvals, AGrad=True, AHess=True): raise RuntimeError else: NMol = list(set(NMols))[0] - + # Determine if RPMD was run + if len(set(RPMD_flags)) != 1: + logger.error('Error: RPMD simulations have been mixed with classical simulations. Simulations should be of uniform kind.\n') + raise RuntimeError + elif all(RPMD_flags): + RPMD = True + else: + RPMD = False + if not self.adapt_errors: self.AllResults = defaultdict(lambda:defaultdict(list)) @@ -670,8 +705,9 @@ def get(self, mvals, AGrad=True, AHess=True): if len(Points) != len(self.Labels): logger.info("Data sets is not full, will not use for concatenation.") astrm += "_"*(Counter()+1) - self.AllResults[astrm]['Pts'].append(Points) - self.AllResults[astrm]['mPts'].append(Points) + + self.AllResults[astrm]['Pts'].append(Points) + self.AllResults[astrm]['mPts'].append(mPoints) self.AllResults[astrm]['E'].append(np.array(Energies)) self.AllResults[astrm]['V'].append(np.array(Vols)) self.AllResults[astrm]['R'].append(np.array(Rhos)) @@ -684,10 +720,17 @@ def get(self, mvals, AGrad=True, AHess=True): self.AllResults[astrm]['GDz'].append(np.array([gd[2] for gd in GDips])) self.AllResults[astrm]['L'].append(len(Energies[0])) self.AllResults[astrm]['Steps'].append(self.liquid_md_steps) + self.AllResults[astrm]['RPMDG'].append(np.array(Grads_rpmd)) + self.AllResults[astrm]['RPMDG_frc'].append(np.array(Grads_rpmd_frc_term)) + self.AllResults[astrm]['E_PKE'].append(np.array(Primitive_kinetics) + np.array(Potentials)) + self.AllResults[astrm]['Cp_corr'].append(np.array(Cp_corrections)) + self.AllResults[astrm]['Kinetics'].append(np.array(Kinetics)) + self.AllResults[astrm]['Primitive_kinetics'].append(np.array(Primitive_kinetics)) if len(mPoints) > 0: self.AllResults[astrm]['mE'].append(np.array([i for pt, i in zip(Points,mEnergies) if pt in mPoints])) self.AllResults[astrm]['mG'].append(np.array([i for pt, i in zip(Points,mGrads) if pt in mPoints])) + self.AllResults[astrm]['mRPMDG'].append(np.array([i for pt, i in zip(Points,mGrads_rpmd) if pt in mPoints])) # Number of data sets belonging to this value of the parameters. Nrpt = len(self.AllResults[astrm]['R']) @@ -712,9 +755,19 @@ def get(self, mvals, AGrad=True, AHess=True): G, GDx, GDy, GDz = \ (np.hstack((np.concatenate(tuple(self.AllResults[astrm][i]), axis=2))) for i in ['G', 'GDx', 'GDy', 'GDz']) + # These pertain to using RPMD and will not be used in classical + # optimizations. + E_PKE, Cp_corr, Kinetics, Primitive_kinetics = \ + (np.hstack(tuple(self.AllResults[astrm][i])) for i in \ + ['E_PKE', 'Cp_corr', 'Kinetics', 'Primitive_kinetics']) + + RPMDG, RPMDG_frc = \ + (np.hstack((np.concatenate(tuple(self.AllResults[astrm][i]), axis=2))) for i in ['RPMDG', 'RPMDG_frc']) + if len(mPoints) > 0: mE = np.hstack(tuple(self.AllResults[astrm]['mE'])) mG = np.hstack((np.concatenate(tuple(self.AllResults[astrm]['mG']), axis=2))) + mRPMDG = np.hstack((np.concatenate(tuple(self.AllResults[astrm]['mRPMDG']), axis=2))) Rho_calc = OrderedDict([]) Rho_grad = OrderedDict([]) Rho_std = OrderedDict([]) @@ -733,7 +786,13 @@ def get(self, mvals, AGrad=True, AHess=True): Eps0_calc = OrderedDict([]) Eps0_grad = OrderedDict([]) Eps0_std = OrderedDict([]) - + Cvqke_calc = OrderedDict([]) + Cvqke_grad = OrderedDict([]) + Cvqke_std = OrderedDict([]) + Pqke_calc = OrderedDict([]) + Pqke_grad = OrderedDict([]) + Pqke_std = OrderedDict([]) + # The unit that converts atmospheres * nm**3 into kj/mol :) pvkj=0.061019351687175 @@ -820,6 +879,10 @@ def fill_weights(weights, phase_points, mbar_points, snapshots): Dx = Dx.flatten() Dy = Dy.flatten() Dz = Dz.flatten() + E_PKE = E_PKE.flatten() + Cp_corr = Cp_corr.flatten() + Kinetics = Kinetics.flatten() + Primitive_kinetics = Primitive_kinetics.flatten() if len(mPoints) > 0: mE = mE.flatten() for i, PT in enumerate(Points): @@ -827,10 +890,13 @@ def fill_weights(weights, phase_points, mbar_points, snapshots): P = PT[1] / 1.01325 if PT[2] == 'bar' else PT[1] PV = P*V*pvkj H = E + PV + RPMDH = E_PKE + PV # The weights that we want are the last ones. W = flat(W2[:,i]) C = weight_info(W, PT, np.ones(len(Points))*Shots, verbose=mbar_verbose) Gbar = flat(np.matrix(G)*col(W)) + RPMDGbar = flat(np.matrix(RPMDG)*col(W)) + RPMDGbar_frc_term = flat(np.matrix(RPMDG_frc)*col(W)) mBeta = -1/kb/T Beta = 1/kb/T kT = kb*T @@ -849,10 +915,17 @@ def deprod(vec): ii = mPoints.index(PT) mW = flat(mW2[:,ii]) mGbar = flat(np.matrix(mG)*col(mW)) + if RPMD: + mRPMDGbar = flat(np.matrix(mRPMDG)*col(mW)) Hvap_calc[PT] = np.dot(mW,mE) - np.dot(W,E)/NMol + kb*T - np.dot(W, PV)/NMol - Hvap_grad[PT] = mGbar + mBeta*(flat(np.matrix(mG)*col(mW*mE)) - np.dot(mW,mE)*mGbar) - Hvap_grad[PT] -= (Gbar + mBeta*(flat(np.matrix(G)*col(W*E)) - np.dot(W,E)*Gbar)) / NMol - Hvap_grad[PT] -= (mBeta*(flat(np.matrix(G)*col(W*PV)) - np.dot(W,PV)*Gbar)) / NMol + if not RPMD: + Hvap_grad[PT] = mGbar + mBeta*(flat(np.matrix(mG)*col(mW*mE)) - np.dot(mW,mE)*mGbar) + Hvap_grad[PT] -= (Gbar + mBeta*(flat(np.matrix(G)*col(W*E)) - np.dot(W,E)*Gbar)) / NMol + Hvap_grad[PT] -= (mBeta*(flat(np.matrix(G)*col(W*PV)) - np.dot(W,PV)*Gbar)) / NMol + else: + Hvap_grad[PT] = mRPMDGbar + mBeta*(flat(np.matrix(mG)*col(mW*mE)) - np.dot(mW,mE)*mGbar) + Hvap_grad[PT] -= (RPMDGbar + mBeta*(flat(np.matrix(G)*col(W*E)) - np.dot(W,E)*Gbar)) / NMol + Hvap_grad[PT] -= (mBeta*(flat(np.matrix(G)*col(W*PV)) - np.dot(W,PV)*Gbar)) / NMol if self.do_self_pol: Hvap_calc[PT] -= EPol Hvap_grad[PT] -= GEPol @@ -878,12 +951,24 @@ def deprod(vec): Hvap_calc[PT] = 0.0 Hvap_grad[PT] = np.zeros(self.FF.np) ## Thermal expansion coefficient. - Alpha_calc[PT] = 1e4 * (avg(H*V)-avg(H)*avg(V))/avg(V)/(kT*T) - GAlpha1 = -1 * Beta * deprod(H*V) * avg(V) / avg(V)**2 - GAlpha2 = +1 * Beta * avg(H*V) * deprod(V) / avg(V)**2 - GAlpha3 = deprod(V)/avg(V) - Gbar - GAlpha4 = Beta * covde(H) - Alpha_grad[PT] = 1e4 * (GAlpha1 + GAlpha2 + GAlpha3 + GAlpha4)/(kT*T) + if not RPMD: + Alpha_calc[PT] = 1e4 * (avg(H*V)-avg(H)*avg(V))/avg(V)/(kT*T) + else: + # RPMDH is the H timeseries calculaed with the primitive + # kinetic estimator. + Alpha_calc[PT] = 1e4 * (avg(RPMDH*V)-avg(RPMDH)*avg(V))/avg(V)/(kT*T) + if not RPMD: + GAlpha1 = -1 * Beta * deprod(H*V) * avg(V) / avg(V)**2 + GAlpha2 = +1 * Beta * avg(H*V) * deprod(V) / avg(V)**2 + GAlpha3 = deprod(V)/avg(V) - Gbar + GAlpha4 = Beta * covde(H) + Alpha_grad[PT] = 1e4 * (GAlpha1 + GAlpha2 + GAlpha3 + GAlpha4)/(kT*T) + else: + GAlpha1 = -1 * Beta * deprod(RPMDH*V) * avg(V) / avg(V)**2 + GAlpha2 = +1 * Beta * avg(RPMDH*V) * deprod(V) / avg(V)**2 + GAlpha3 = deprod(V)/avg(V) - Gbar + GAlpha4 = Beta * covde(RPMDH) + Alpha_grad[PT] = 1e4 * (GAlpha1 + GAlpha2 + GAlpha3 + GAlpha4)/(kT*T) ## Isothermal compressibility. bar_unit = 0.06022141793 * 1e6 Kappa_calc[PT] = bar_unit / kT * (avg(V**2)-avg(V)**2)/avg(V) @@ -892,17 +977,29 @@ def deprod(vec): GKappa3 = +1 * Beta**2 * covde(V) Kappa_grad[PT] = bar_unit*(GKappa1 + GKappa2 + GKappa3) ## Isobaric heat capacity. - Cp_calc[PT] = 1000/(4.184*NMol*kT*T) * (avg(H**2) - avg(H)**2) + if not RPMD: + Cp_calc[PT] = 1000/(4.184*NMol*kT*T) * (avg(H**2) - avg(H)**2) + else: + Cp_calc[PT] = 1000/(4.184*NMol*kT*T) * (avg(RPMDH**2) - avg(RPMDH)**2 + avg(Cp_corr)) if hasattr(self,'use_cvib_intra') and self.use_cvib_intra: logger.debug("Adding " + str(self.RefData['devib_intra'][PT]) + " to the heat capacity\n") Cp_calc[PT] += self.RefData['devib_intra'][PT] if hasattr(self,'use_cvib_inter') and self.use_cvib_inter: logger.debug("Adding " + str(self.RefData['devib_inter'][PT]) + " to the heat capacity\n") Cp_calc[PT] += self.RefData['devib_inter'][PT] - GCp1 = 2*covde(H) * 1000 / 4.184 / (NMol*kT*T) - GCp2 = mBeta*covde(H**2) * 1000 / 4.184 / (NMol*kT*T) - GCp3 = 2*Beta*avg(H)*covde(H) * 1000 / 4.184 / (NMol*kT*T) - Cp_grad[PT] = GCp1 + GCp2 + GCp3 + if not RPMD: + GCp1 = 2*covde(H) * 1000 / 4.184 / (NMol*kT*T) + GCp2 = mBeta*covde(H**2) * 1000 / 4.184 / (NMol*kT*T) + GCp3 = 2*Beta*avg(H)*covde(H) * 1000 / 4.184 / (NMol*kT*T) + Cp_grad[PT] = GCp1 + GCp2 + GCp3 + else: + GCp1 = 2*covde(RPMDH) * 1000 / 4.184 / (NMol*kT*T) + GCp2 = mBeta*covde(RPMDH**2) * 1000 / 4.184 / (NMol*kT*T) + GCp3 = 2*Beta*avg(RPMDH)*covde(RPMDH) * 1000 / 4.184 / (NMol*kT*T) + # One extra term due to the quantum correction from the + # primitive estimator. + GCp4 = mBeta*covde(Cp_corr) * 1000 / 4.184 / (NMol*kT*T) + Cp_grad[PT] = GCp1 + GCp2 + GCp3 + GCp4 ## Static dielectric constant. prefactor = 30.348705333964077 D2 = avg(Dx**2)+avg(Dy**2)+avg(Dz**2)-avg(Dx)**2-avg(Dy)**2-avg(Dz)**2 @@ -911,6 +1008,16 @@ def deprod(vec): GD2 += 2*(flat(np.matrix(GDy)*col(W*Dy)) - avg(Dy)*flat(np.matrix(GDy)*col(W))) - Beta*(covde(Dy**2) - 2*avg(Dy)*covde(Dy)) GD2 += 2*(flat(np.matrix(GDz)*col(W*Dz)) - avg(Dz)*flat(np.matrix(GDz)*col(W))) - Beta*(covde(Dz**2) - 2*avg(Dz)*covde(Dz)) Eps0_grad[PT] = prefactor*(GD2/avg(V) - mBeta*covde(V)*D2/avg(V)**2)/T + ## Centroid virial QKE + Cvqke_calc[PT] = avg(Kinetics) / NMol + GCvqke = mBeta*covde(Kinetics) + GCvqke += RPMDGbar_frc_term + GCvqke /= NMol + Cvqke_grad[PT] = GCvqke + ## Primitive QKE + Pqke_calc[PT] = avg(Primitive_kinetics) / NMol + GPqke = mBeta*covde(Primitive_kinetics) / NMol + Pqke_grad[PT] = GPqke ## Estimation of errors. Rho_std[PT] = np.sqrt(sum(C**2 * np.array(Rho_errs)**2)) if PT in mPoints: @@ -919,8 +1026,10 @@ def deprod(vec): Hvap_std[PT] = 0.0 Alpha_std[PT] = np.sqrt(sum(C**2 * np.array(Alpha_errs)**2)) * 1e4 Kappa_std[PT] = np.sqrt(sum(C**2 * np.array(Kappa_errs)**2)) * 1e6 - Cp_std[PT] = np.sqrt(sum(C**2 * np.array(Cp_errs)**2)) - Eps0_std[PT] = np.sqrt(sum(C**2 * np.array(Eps0_errs)**2)) + Cp_std[PT] = np.sqrt(sum(C**2 * np.array(Cp_errs)**2)) + Eps0_std[PT] = np.sqrt(sum(C**2 * np.array(Eps0_errs)**2)) + Cvqke_std[PT] = np.sqrt(sum(C**2 * np.array(Kin_errs)**2)) + Pqke_std[PT] = np.sqrt(sum(C**2 * np.array(Pke_errs)**2)) # Get contributions to the objective function X_Rho, G_Rho, H_Rho, RhoPrint = self.objective_term(Points, 'rho', Rho_calc, Rho_std, Rho_grad, name="Density") @@ -929,19 +1038,21 @@ def deprod(vec): X_Kappa, G_Kappa, H_Kappa, KappaPrint = self.objective_term(Points, 'kappa', Kappa_calc, Kappa_std, Kappa_grad, name="Compressibility") 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_Cvqke, G_Cvqke, H_Cvqke, CvqkePrint = self.objective_term(Points, 'cvqke', Cvqke_calc, Cvqke_std, Cvqke_grad, name="Centroid Virial QKE") + X_Pqke, G_Pqke, H_Pqke, PqkePrint = self.objective_term(Points, 'pqke', Pqke_calc, Pqke_std, Pqke_grad, name="Primitive QKE") Gradient = np.zeros(self.FF.np) Hessian = np.zeros((self.FF.np,self.FF.np)) - if X_Rho == 0: self.w_rho = 0.0 - if X_Hvap == 0: self.w_hvap = 0.0 if X_Alpha == 0: self.w_alpha = 0.0 if X_Kappa == 0: self.w_kappa = 0.0 if X_Cp == 0: self.w_cp = 0.0 if X_Eps0 == 0: self.w_eps0 = 0.0 + if X_Cvqke == 0: self.w_cvqke = 0.0 + if X_Pqke == 0: self.w_pqke = 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 + w_tot = self.w_rho + self.w_hvap + self.w_alpha + self.w_kappa + self.w_cp + self.w_eps0 + self.w_cvqke + self.w_pqke else: w_tot = 1.0 w_1 = self.w_rho / w_tot @@ -950,23 +1061,25 @@ def deprod(vec): w_4 = self.w_kappa / w_tot w_5 = self.w_cp / w_tot w_6 = self.w_eps0 / w_tot + w_7 = self.w_cvqke / w_tot + w_8 = self.w_pqke / 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 + 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_Cvqke + w_8 * X_Pqke 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 + 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_Cvqke + w_8 * G_Pqke 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 + 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_Cvqke + w_8 * H_Pqke if not in_fd(): self.Xp = {"Rho" : X_Rho, "Hvap" : X_Hvap, "Alpha" : X_Alpha, - "Kappa" : X_Kappa, "Cp" : X_Cp, "Eps0" : X_Eps0} + "Kappa" : X_Kappa, "Cp" : X_Cp, "Eps0" : X_Eps0, "Cvqke" : X_Cvqke, "Pqke" : X_Pqke} self.Wp = {"Rho" : w_1, "Hvap" : w_2, "Alpha" : w_3, - "Kappa" : w_4, "Cp" : w_5, "Eps0" : w_6} + "Kappa" : w_4, "Cp" : w_5, "Eps0" : w_6, "Cvqke" : w_7, "Pqke" : w_8} self.Pp = {"Rho" : RhoPrint, "Hvap" : HvapPrint, "Alpha" : AlphaPrint, - "Kappa" : KappaPrint, "Cp" : CpPrint, "Eps0" : Eps0Print} + "Kappa" : KappaPrint, "Cp" : CpPrint, "Eps0" : Eps0Print, "Cvqke" : CvqkePrint, "Pqke" : PqkePrint} if AGrad: self.Gp = {"Rho" : G_Rho, "Hvap" : G_Hvap, "Alpha" : G_Alpha, - "Kappa" : G_Kappa, "Cp" : G_Cp, "Eps0" : G_Eps0} + "Kappa" : G_Kappa, "Cp" : G_Cp, "Eps0" : G_Eps0, "Cvqke" : G_Cvqke, "Pqke" : G_Pqke} self.Objective = Objective Answer = {'X':Objective, 'G':Gradient, 'H':Hessian} diff --git a/src/nifty.py b/src/nifty.py index 8f623a834..2fd44d856 100644 --- a/src/nifty.py +++ b/src/nifty.py @@ -772,7 +772,7 @@ def lp_dump(obj, fnm, protocol=0): f = bz2.BZ2File(fnm, 'wb') else: f = open(fnm, 'wb') - Pickler_LP(f, protocol).dump(obj) + Pickler_LP(f,protocol).dump(obj) f.close() def lp_load(fnm): diff --git a/src/objective.py b/src/objective.py index 9c36877b7..cd1c957d5 100644 --- a/src/objective.py +++ b/src/objective.py @@ -15,6 +15,12 @@ from forcebalance.output import getLogger logger = getLogger(__name__) +try: + from forcebalance.lammpsio import AbInitio_LAMMPS +except: + logger.warning(traceback.format_exc()) + logger.warning("Lammps module import failed\n") + try: from forcebalance.gmxio import AbInitio_GMX, BindingEnergy_GMX, Liquid_GMX, Lipid_GMX, Interaction_GMX, Moments_GMX, Vibration_GMX, Thermo_GMX except: @@ -70,6 +76,7 @@ 'ABINITIO_OPENMM':AbInitio_OpenMM, 'ABINITIO_AMBER':AbInitio_AMBER, 'ABINITIO_INTERNAL':AbInitio_Internal, + 'ABINITIO_LAMMPS':AbInitio_LAMMPS, 'VIBRATION_TINKER':Vibration_TINKER, 'VIBRATION_GMX':Vibration_GMX, 'VIBRATION_AMBER':Vibration_AMBER, diff --git a/src/openmmio.py b/src/openmmio.py index dabdd7701..b9cce8c02 100644 --- a/src/openmmio.py +++ b/src/openmmio.py @@ -17,7 +17,7 @@ import sys from forcebalance.finite_difference import * import pickle -import shutil +import shutil, time from copy import deepcopy from forcebalance.engine import Engine from forcebalance.molecule import * @@ -49,13 +49,69 @@ def get_mask(grps): return mask def energy_components(Sim, verbose=False): - # Before using EnergyComponents, make sure each Force is set to a different group. + # Before using energy_components(), make sure each Force is set to a different group. EnergyTerms = OrderedDict() if type(Sim.integrator) in [LangevinIntegrator, VerletIntegrator]: for i in range(Sim.system.getNumForces()): EnergyTerms[Sim.system.getForce(i).__class__.__name__] = Sim.context.getState(getEnergy=True,groups=2**i).getPotentialEnergy() / kilojoules_per_mole return EnergyTerms +def evaluate_potential(Sim, state=None): + # Speed up postprocessing of PIMD gradients by pulling + # only from first bead. + if isinstance(Sim.integrator, RPMDIntegrator): + if state is None: raise RuntimeError("State should not be none here.") + return state.getPotentialEnergy() + else: + return Sim.context.getState(getEnergy=True).getPotentialEnergy() + +def evaluate_kinetic(Sim, props): + # A primitive quantum K.E. estimator for PIMD simulation. + # Returns classical K.E. in a classical simulation. + if isinstance(Sim.integrator, RPMDIntegrator): + spring_term = 0.0 + hbar = 0.06350780 * nanometer**2*dalton/picosecond # 1 nm**2 * Da / ps**2 is 1 kJ/mol + kb = 0.00831446 * nanometer**2*dalton/(picosecond**2*kelvin) + T = props['T'] # Note: this method call does NOT return instantaneous temp, but rather whatever the integrator was set to + P = props['P'] + const1 = (kb*T)**2*P/(2.0*hbar**2) + const2 = (kb*T)**3*P/hbar**2 + for i in range(P): + j = (i+1) % P + diff = props['Positions'][j] - props['Positions'][i] + spring_term -= np.dot((diff*diff).sum(axis=1), props['Masses']) + spring_term = Quantity(spring_term, nanometer**2*dalton) + return spring_term*const1, spring_term*const2 + else: + return Sim.context.getState(getEnergy=True).getKineticEnergy() + +def get_forces(Sim): + """Return forces on each atom or forces averaged over all copies in case of RPMD.""" + if isinstance(Sim.integrator, RPMDIntegrator): + P = Sim.integrator.getNumCopies() + frcs = Sim.integrator.getState(0,getForces=True).getForces() / P + for i in range(1,P): + frcs += Sim.integrator.getState(i,getForces=True).getForces() / P + return frcs + else: + State = Sim.context.getState(getPositions=True, getEnergy=True, getForces=True) + return State.getForces() + +# Probably don't need this anymore +#def rpmd_dips(Sim, qvals, masses, postprocess_rpmd=False): +# """Return dipole moments averaged over all copies of the system.""" +# rpmdIntegrator = Sim.context.getIntegrator() +# temp_dips = [] +# if postprocess_rpmd: +# temp_positions = rpmdIntegrator.getState(0,getPositions=True).getPositions() +# temp_dips.append(get_dipole(Sim, q=qvals, mass=masses, positions=temp_positions)) +# else: +# for i in range(rpmdIntegrator.getNumCopies()): +# temp_positions = rpmdIntegrator.getState(i,getPositions=True).getPositions() +# temp_dips.append(get_dipole(Sim, q=qvals, mass=masses, positions=temp_positions)) +# dip_avg = [sum(col) / float(len(col)) for col in zip(*temp_dips)] +# return dip_avg + def get_multipoles(simulation,q=None,mass=None,positions=None,rmcom=True): """Return the current multipole moments in Debye and Buckingham units. """ dx = 0.0 @@ -217,6 +273,10 @@ def GetVirtualSiteParameters(system): vsprm.append(_openmm.OutOfPlaneSite_getWeightCross(vs)) return np.array(vsprm) +def GetSystemConstraints(system): + """Return boolean value indicating whether system has constraints. RPMD simulations should have no constraints.""" + return system.getNumConstraints() > 0 + def CopyAmoebaBondParameters(src,dest): dest.setAmoebaGlobalBondCubic(src.getAmoebaGlobalBondCubic()) dest.setAmoebaGlobalBondQuartic(src.getAmoebaGlobalBondQuartic()) @@ -290,12 +350,19 @@ def CopyCustomNonbondedParameters(src, dest): for i in range(src.getNumParticles()): dest.setParticleParameters(i, list(src.getParticleParameters(i))) +def CopyCustomBondedParameters(src, dest): + ''' + Copy whatever update parameters in context can + ''' + for i in range(src.getNumBonds()): + dest.setBondParameters(i, *src.getBondParameters(i)) + def do_nothing(src, dest): return def CopySystemParameters(src,dest): """Copy parameters from one system (i.e. that which is created by a new force field) - sto another system (i.e. the one stored inside the Target object). + to another system (i.e. the one stored inside the Target object). DANGER: These need to be implemented manually!!!""" Copiers = {'AmoebaBondForce':CopyAmoebaBondParameters, 'AmoebaOutOfPlaneBendForce':CopyAmoebaOutOfPlaneBendParameters, @@ -309,7 +376,8 @@ def CopySystemParameters(src,dest): 'NonbondedForce':CopyNonbondedParameters, 'CustomNonbondedForce':CopyCustomNonbondedParameters, 'GBSAOBCForce':CopyGBSAOBCParameters, - 'CMMotionRemover':do_nothing} + 'CMMotionRemover':do_nothing, + 'CustomBondForce':CopyCustomBondedParameters} for i in range(src.getNumForces()): nm = src.getForce(i).__class__.__name__ if nm in Copiers: @@ -538,6 +606,7 @@ def setopts(self, platname="CUDA", precision="single", **kwargs): if self.platname == 'CUDA': ## Set the device to the environment variable or zero otherwise device = os.environ.get('CUDA_DEVICE',"0") + logger.info("Using CUDA device " + str(device) + "\n") if self.verbose: logger.info("Setting CUDA Device to %s\n" % device) self.platform.setPropertyDefaultValue("CudaDeviceIndex", device) if self.verbose: logger.info("Setting CUDA Precision to %s\n" % self.precision) @@ -708,7 +777,7 @@ def prepare(self, pbc=False, mmopts={}, **kwargs): else: box_omm = None # Finally append it to list. - self.xyz_omms.append((mod.getPositions(), box_omm)) + self.xyz_omms.append((mod.getPositions(), box_omm)) ## Build a topology and atom lists. Top = mod.getTopology() @@ -724,56 +793,93 @@ def prepare(self, pbc=False, mmopts={}, **kwargs): self.AtomLists['ResidueNumber'] = [a.residue.index for a in Atoms] self.AtomMask = [a == 'A' for a in self.AtomLists['ParticleType']] - def create_simulation(self, timestep=1.0, faststep=0.25, temperature=None, pressure=None, anisotropic=False, mts=False, collision=1.0, nbarostat=25, rpmd_beads=0, **kwargs): + def create_simulation(self, timestep=1.0, faststep=0.25, temperature=None, pressure=None, anisotropic=False, mts=False, collision=1.0, nbarostat=25, rpmd_opts=[], **kwargs): """ Create simulation object. Note that this also takes in some options pertinent to system setup, including the type of MD integrator and type of pressure control. """ - # Divisor for the temperature (RPMD sets it to nonzero.) self.tdiv = 1 + + # Boolean flag indicating an RPMD simulation + self.rpmd = len(rpmd_opts) > 0 + rpmd_opts = [int(i) for i in rpmd_opts] ## Determine the integrator. if temperature: ## If temperature control is turned on, then run Langevin dynamics. if mts: - if rpmd_beads > 0: - logger.error("No multiple timestep integrator without temperature control.\n") - raise RuntimeError + if len(rpmd_opts) > 0: + raise RuntimeError("No multiple timestep integrator without temperature control.") integrator = MTSVVVRIntegrator(temperature*kelvin, collision/picosecond, timestep*femtosecond, self.system, ninnersteps=int(timestep/faststep)) else: - if rpmd_beads > 0: - logger.info("Creating RPMD integrator with %i beads.\n" % rpmd_beads) - self.tdiv = rpmd_beads - integrator = RPMDIntegrator(rpmd_beads, temperature*kelvin, collision/picosecond, timestep*femtosecond) + if self.rpmd: + self.tdiv = rpmd_opts[0] + if len(rpmd_opts) == 1: + logger.info("Creating RPMD integrator with %i beads.\n" % (rpmd_opts[0])) + integrator = RPMDIntegrator(rpmd_opts[0], temperature*kelvin, collision/picosecond, timestep*femtosecond) + elif len(rpmd_opts) == 2: + contract = False + for frc in self.system.getForces(): + if any([isinstance(frc, fc) for fc in [NonbondedForce, AmoebaMultipoleForce, AmoebaVdwForce, CustomNonbondedForce]]): + contract = True + frc.setForceGroup(1) + if contract: + logger.info("Creating RPMD integrator with %i beads (NB forces contracted to %i).\n" % (rpmd_opts[0], rpmd_opts[1])) + integrator = RPMDIntegrator(rpmd_opts[0], temperature*kelvin, collision/picosecond, timestep*femtosecond, {1:rpmd_opts[1]}) + else: + logger.info("Creating RPMD integrator with %i beads (no NB forces to contract).\n" % (rpmd_opts[0])) + integrator = RPMDIntegrator(rpmd_opts[0], temperature*kelvin, collision/picosecond, timestep*femtosecond) + elif len(rpmd_opts) == 3: + contract = False + contract_recip = False + for frc in self.system.getForces(): + if any([isinstance(frc, fc) for fc in [NonbondedForce, AmoebaMultipoleForce, AmoebaVdwForce, CustomNonbondedForce]]): + contract = True + frc.setForceGroup(1) + if isinstance(frc, NonbondedForce): + contract_recip = True + frc.setReciprocalSpaceForceGroup(2) + if contract_recip: + logger.info("Creating RPMD integrator with %i beads (NB/Recip forces contracted to %i/%i).\n" % (rpmd_opts[0], rpmd_opts[1], rpmd_opts[2])) + integrator = RPMDIntegrator(rpmd_opts[0], temperature*kelvin, collision/picosecond, timestep*femtosecond, {1:rpmd_opts[1], 2:rpmd_opts[2]}) + elif contract: + logger.info("Creating RPMD integrator with %i beads (NB forces contracted to %i, no Recip).\n" % (rpmd_opts[0], rpmd_opts[1])) + integrator = RPMDIntegrator(rpmd_opts[0], temperature*kelvin, collision/picosecond, timestep*femtosecond, {1:rpmd_opts[1]}) + else: + logger.info("Creating RPMD integrator with %i beads (no NB forces to contract).\n" % (rpmd_opts[0])) + integrator = RPMDIntegrator(rpmd_opts[0], temperature*kelvin, collision/picosecond, timestep*femtosecond) + else: + raise RuntimeError("Please provide a list of length 1, 2, or 3 to rpmd_opts") else: integrator = LangevinIntegrator(temperature*kelvin, collision/picosecond, timestep*femtosecond) else: ## If no temperature control, default to the Verlet integrator. - if rpmd_beads > 0: - logger.error("No RPMD integrator without temperature control.\n") - raise RuntimeError + if self.rpmd: + raise RuntimeError("No RPMD integrator without temperature control.") if mts: warn_once("No multiple timestep integrator without temperature control.") integrator = VerletIntegrator(timestep*femtoseconds) - ## Add the barostat. if pressure is not None: if anisotropic: barostat = MonteCarloAnisotropicBarostat([pressure, pressure, pressure]*atmospheres, temperature*kelvin, nbarostat) else: - barostat = MonteCarloBarostat(pressure*atmospheres, temperature*kelvin, nbarostat) - if self.pbc and pressure is not None: self.system.addForce(barostat) - elif pressure is not None: warn_once("Pressure is ignored because pbc is set to False.") + if not self.rpmd: + barostat = MonteCarloBarostat(pressure*atmospheres, temperature*kelvin, nbarostat) + else: + barostat = RPMDMonteCarloBarostat(pressure*atmospheres, nbarostat) + if self.pbc and pressure != None: self.system.addForce(barostat) + elif pressure != None: warn_once("Pressure is ignored because pbc is set to False.") ## Set up for energy component analysis. GrpTogether = ['AmoebaGeneralizedKirkwoodForce', 'AmoebaMultipoleForce','AmoebaWcaDispersionForce', 'CustomNonbondedForce', 'NonbondedForce'] GrpNums = {} - if not mts: + if not mts and len(rpmd_opts) == 0: for j in self.system.getForces(): i = -1 if j.__class__.__name__ in GrpTogether: @@ -787,18 +893,17 @@ def create_simulation(self, timestep=1.0, faststep=0.25, temperature=None, press ## If virtual particles are used with AMOEBA... SetAmoebaVirtualExclusions(self.system) - + ## Finally create the simulation object. self.simulation = Simulation(self.mod.topology, self.system, integrator, self.platform) - + #fffff.write(XmlSerializer.serialize(self.simulation.system)) ## Print platform properties. # logger.info("I'm using the platform %s\n" % self.simulation.context.getPlatform().getName()) # printcool_dictionary({i:self.simulation.context.getPlatform().getPropertyValue(self.simulation.context,i) \ # for i in self.simulation.context.getPlatform().getPropertyNames()}, \ # title="Platform %s has properties:" % self.simulation.context.getPlatform().getName()) - def update_simulation(self, **kwargs): - + """ Create the simulation object, or update the force field parameters in the existing simulation object. This should be @@ -824,10 +929,13 @@ def update_simulation(self, **kwargs): # printcool_dictionary(self.mmopts, title="Creating/updating simulation in engine %s with system settings:" % (self.name)) # for b in list(self.mod.topology.bonds()): # print b[0].index, b[1].index + if 'rpmd_opts' in kwargs: + self.mmopts['rigidWater'] = False + self.mmopts['constraints'] = 'None' self.system = self.forcefield.createSystem(self.mod.topology, **self.mmopts) self.vsinfo = PrepareVirtualSites(self.system) self.nbcharges = np.zeros(self.system.getNumParticles()) - + for i in self.system.getForces(): if isinstance(i, NonbondedForce): self.nbcharges = np.array([i.getParticleParameters(j)[0]._value for j in range(i.getNumParticles())]) @@ -836,7 +944,6 @@ def update_simulation(self, **kwargs): if isinstance(i, AmoebaMultipoleForce): if self.SetPME: i.setNonbondedMethod(i.PME) - #---- # If the virtual site parameters have changed, # the simulation object must be remade. @@ -846,13 +953,20 @@ def update_simulation(self, **kwargs): if hasattr(self, 'simulation'): delattr(self, 'simulation') self.vsprm = vsprm.copy() - + #---- + # If number of of constraints in the new + # system differs from simulation's system, + # similarly remake the simulation object + #---- + if hasattr(self, 'simulation'): + new_system_constraints = GetSystemConstraints(self.system) + simulation_system_constraints = GetSystemConstraints(self.simulation.system) + if new_system_constraints != simulation_system_constraints: delattr(self, 'simulation') if hasattr(self, 'simulation'): UpdateSimulationParameters(self.system, self.simulation) else: self.create_simulation(**self.simkwargs) - - def set_positions(self, shot=0, traj=None): + def set_positions(self, shot=0, traj=None, postprocess=False): """ Set the positions and periodic box vectors to one of the @@ -872,12 +986,41 @@ def set_positions(self, shot=0, traj=None): #---- # NOTE: Periodic box vectors must be set FIRST if self.pbc: - self.simulation.context.setPeriodicBoxVectors(*self.xyz_omms[shot][1]) + if not hasattr(self, 'xyz_rpmd'): + self.simulation.context.setPeriodicBoxVectors(*self.xyz_omms[shot][1]) + else: + self.simulation.context.setPeriodicBoxVectors(*self.xyz_rpmd[shot][1]) # self.simulation.context.setPositions(ResetVirtualSites(self.xyz_omms[shot][0], self.system)) # self.simulation.context.setPositions(ResetVirtualSites_fast(self.xyz_omms[shot][0], self.vsinfo)) - self.simulation.context.setPositions(self.xyz_omms[shot][0]) - self.simulation.context.computeVirtualSites() - + if not hasattr(self, 'xyz_rpmd'): + self.simulation.context.setPositions(self.xyz_omms[shot][0]) + self.simulation.context.computeVirtualSites() + #----------------- + # For RPMD, initially it is fine to set all beads using coordinates in xyz_omms. We also need to + # compute virtual sites by processing each copy via the context. We should NOT redo this each + # time set_positions() is called, as by then the virtual sites are already contained in xyz_rpmd. + #----------------- + # EDIT: Is this even necessary? + if isinstance(self.simulation.integrator, RPMDIntegrator): + rpmdIntegrator = self.simulation.context.getIntegrator() + for i in range(rpmdIntegrator.getNumCopies()): + temp_positions = self.xyz_omms[shot][0] + self.simulation.context.setPositions(temp_positions) + self.simulation.context.computeVirtualSites() + posWithVsites = self.simulation.context.getState(getPositions=True).getPositions() + rpmdIntegrator.setPositions(i,posWithVsites) + else: + rpmdIntegrator = self.simulation.context.getIntegrator() + if postprocess: + # Try speeding up gradient calculation by + # including data from just one bead. + temp_positions = self.xyz_rpmd[shot][0] + rpmdIntegrator.setPositions(0,temp_positions) + else: + for i in range(rpmdIntegrator.getNumCopies()): + temp_positions = self.xyz_rpmd[shot][0] + rpmdIntegrator.setPositions(i,temp_positions) + def get_charges(self): logger.error('OpenMM engine does not have get_charges (should be trivial to implement however.)') raise NotImplementedError @@ -897,20 +1040,64 @@ def compute_mass(self, system): mass += system.getParticleMass(i) return mass - def evaluate_one_(self, force=False, dipole=False): + # No longer necessary. Bulky function and we use numpy now. + #def calc_cv(self): + # if not hasattr(self,'rpmd_frame_props'): + # self.rpmd_frame_props = {} + # self.rpmd_frame_props['States'] = [] + # vsites = [] + # for i in range(self.simulation.system.getNumParticles()): + # if self.simulation.system.isVirtualSite(i): vsites.append(True) + # else: vsites.append(False) + # mass_matrix = np.array([]) + # for i in range(self.simulation.system.getNumParticles()): + # mass_matrix = np.append(mass_matrix, self.simulation.system.getParticleMass(i).value_in_unit(dalton)) + # rpmd_states = [] + # state_positions = [] + # for i in range(self.simulation.integrator.getNumCopies()): + # rpmd_state = self.simulation.integrator.getState(i,getPositions=True,getForces=True,getEnergy=False, + # getParameters=False,enforcePeriodicBox=True,groups=-1) + # rpmd_states.append(rpmd_state) + # state_positions.append(np.array(rpmd_state.getPositions().value_in_unit(nanometer))) + # self.rpmd_frame_props['States'] = rpmd_states + # self.rpmd_frame_props['Positions'] = state_positions + # self.rpmd_frame_props['T'] = self.simulation.integrator.getTemperature() + # self.rpmd_frame_props['P'] = self.simulation.integrator.getNumCopies() + # if any(vsites): + # total_N = self.simulation.system.getNumParticles() + # self.rpmd_frame_props['N'] = total_N - total_N / 4 + # else: + # self.rpmd_frame_props['N'] = self.simulation.system.getNumParticles() + # self.rpmd_frame_props['Masses'] = mass_matrix + # self.rpmd_frame_props['Vsites'] = vsites + # self.rpmd_states = [] + # self.state_positions = [] + # for i in range(self.simulation.integrator.getNumCopies()): + # rpmd_state = self.simulation.integrator.getState(i,getPositions=True,getForces=True,getEnergy=False, + # getParameters=False,enforcePeriodicBox=True,groups=-1) + # self.rpmd_states.append(rpmd_state) + # self.state_positions.append(np.array(rpmd_state.getPositions().value_in_unit(nanometer))) + # self.rpmd_frame_props['States'] = self.rpmd_states + # self.rpmd_frame_props['Positions'] = self.state_positions + # return centroid_kinetic(self.simulation, self.rpmd_frame_props).value_in_unit(kilojoules_per_mole) + + def evaluate_one_(self, force=False, dipole=False, pimd_state=None): """ Perform a single point calculation on the current geometry. """ - - State = self.simulation.context.getState(getPositions=dipole, getEnergy=True, getForces=force) Result = {} - Result["Energy"] = State.getPotentialEnergy() / kilojoules_per_mole + if not hasattr(self, 'xyz_rpmd'): + State = self.simulation.context.getState(getPositions=dipole, getEnergy=True, getForces=force) + Result["Energy"] = State.getPotentialEnergy() / kilojoules_per_mole + else: + if pimd_state is None: raise RuntimeError("Make sure you provide a state for PIMD!") + Result["Energy"] = pimd_state.getPotentialEnergy() / kilojoules_per_mole if force: - Force = list(np.array(State.getForces() / kilojoules_per_mole * nanometer).flatten()) + Force = list(np.array(get_forces(self.simulation) / kilojoules_per_mole * nanometer).flatten()) # Extract forces belonging to real atoms only Result["Force"] = np.array(list(itertools.chain(*[Force[3*i:3*i+3] for i in range(len(Force)/3) if self.AtomMask[i]]))) if dipole: Result["Dipole"] = get_dipole(self.simulation, q=self.nbcharges, mass=self.AtomLists['Mass'], positions=State.getPositions()) return Result - def evaluate_(self, force=False, dipole=False, traj=False): + def evaluate_(self, force=False, dipole=False, traj=False, rpmd=False): """ Utility function for computing energy, and (optionally) forces and dipoles using OpenMM. @@ -928,22 +1115,50 @@ def evaluate_(self, force=False, dipole=False, traj=False): self.update_simulation() # If trajectory flag set to False, perform a single-point calculation. - if not traj: return evaluate_one_(force, dipole) + if not traj: return self.evaluate_one_(force, dipole) Energies = [] Forces = [] Dipoles = [] - for I in range(len(self.xyz_omms)): - self.set_positions(I) - R1 = self.evaluate_one_(force, dipole) - Energies.append(R1["Energy"]) - if force: Forces.append(R1["Force"]) - if dipole: Dipoles.append(R1["Dipole"]) + RPMD_CV_est = [] + if hasattr(self, 'xyz_rpmd'): + for I in range(len(self.xyz_rpmd)): + self.set_positions(I, postprocess=True) + pimd_state_tmp = self.simulation.integrator.getState(0,getPositions=True,getEnergy=True,getForces=True) + R1 = self.evaluate_one_(force,dipole=False,pimd_state=pimd_state_tmp) + Energies.append(R1["Energy"]) + if dipole: + # Use the stored centroid coordinates to calculate + # the dipole moment (MUCH faster). + enm_debye = 48.03204255928332 # Conversion factor from e*nm to Debye + dip = enm_debye * np.sum(self.centroids[I]*self.nbcharges.reshape(-1,1),axis=0) + dx, dy, dz = dip[0], dip[1], dip[2] + Dipoles.append([dx,dy,dz]) + if rpmd: + centroids = self.centroids[I] + x = np.array(pimd_state_tmp.getPositions().value_in_unit(nanometer)) + forces = np.array(pimd_state_tmp.getForces().value_in_unit(kilojoules_per_mole/nanometer)) + cv_qke = 1.5 * self.natoms / self.beta + d_c = x - centroids + d_c[self.vsite_idxs,:] = 0.0 + # Note: this calculation only uses one bead. + # This may not be okay. + cv_qke -= 0.5 * (forces * d_c).sum() + RPMD_CV_est.append(cv_qke) + else: + for I in range(len(self.xyz_omms)): + self.set_positions(I) + R1 = self.evaluate_one_(force, dipole) + Energies.append(R1["Energy"]) + if force: Forces.append(R1["Force"]) + if dipole: Dipoles.append(R1["Dipole"]) # Compile it all into the dictionary object Result = OrderedDict() - Result["Energy"] = np.array(Energies) if force: Result["Force"] = np.array(Forces) if dipole: Result["Dipole"] = np.array(Dipoles) + if rpmd: + Result["RPMD_CV_est"] = np.array(RPMD_CV_est) + np.array(Energies) + Result["RPMD_CV_frc_term"] = np.array(RPMD_CV_est) return Result def energy_one(self, shot): @@ -970,6 +1185,14 @@ def energy_dipole(self): Result = self.evaluate_(dipole=True, traj=True) return np.hstack((Result["Energy"].reshape(-1,1), Result["Dipole"])) + def energy_dipole_rpmd(self): + Result = self.evaluate_(dipole=True, traj=True, rpmd=True) + return np.hstack((Result["Energy"].reshape(-1,1), Result["Dipole"], Result["RPMD_CV_est"].reshape(-1,1), Result["RPMD_CV_frc_term"].reshape(-1,1))) + + def energy_rpmd(self, rpmd=True): + Result = self.evaluate_(traj=True, rpmd=True) + return np.hstack((Result["Energy"].reshape(-1,1), Result["RPMD_CV_est"].reshape(-1,1), Result["RPMD_CV_frc_term"].reshape(-1,1))) + def normal_modes(self, shot=0, optimize=True): logger.error("OpenMM cannot do normal mode analysis\n") raise NotImplementedError @@ -1081,6 +1304,259 @@ def interaction_energy(self, fraga, fragb): return (D - A - B) / 4.184 + def run_pimd(self, nsteps, timestep, temperature=None, pressure=None, nequil=0, nsave=1000, minimize=True, anisotropic=False, save_traj=False, verbose=False, **kwargs): + + """ + Method for running PIMD simulation. I'm trying this as a + separate function because I have discovered a massive speed-up + when using a custom reporter to calculate the quantum kinetic + energies. + + Required arguments: + nsteps = (int) Number of total time steps + timestep = (float) Time step in FEMTOSECONDS + temperature = (float) Temperature control (Kelvin) + pressure = (float) Pressure control (atmospheres) + nequil = (int) Number of additional time steps at the beginning for equilibration + nsave = (int) Step interval for saving and printing data + minimize = (bool) Perform an energy minimization prior to dynamics + + Returns simulation data: + Rhos = (array) Density in kilogram m^-3 + Potentials = (array) Potential energies + Kinetics = (array) Centroid virial kinetic energy + Primitive_kinetics = (array) Primitive kinetic energy + Volumes = (array) Box volumes + Dips = (3xN array) Dipole moments + EComps = (dict) Energy components + """ + + if float(int(float(nequil)/float(nsave))) != float(nequil)/float(nsave): + logger.error("Please set nequil to an integer multiple of nsave\n") + raise RuntimeError + iequil = int(nequil/nsave) + + if float(int(float(nsteps)/float(nsave))) != float(nsteps)/float(nsave): + logger.error("Please set nsteps to an integer multiple of nsave\n") + raise RuntimeError + isteps = int(nsteps/nsave) + nsave = int(nsave) + + if hasattr(self, 'simulation'): + logger.warning('Deleting the simulation object and re-creating for MD\n') + delattr(self, 'simulation') + + self.update_simulation(timestep=timestep, temperature=temperature, pressure=pressure, anisotropic=anisotropic, **kwargs) + self.set_positions() + + # Minimize the energy. + if minimize: + if verbose: logger.info("Minimizing the energy... (starting energy % .3f kJ/mol)\n" % + self.simulation.context.getState(getEnergy=True).getPotentialEnergy().value_in_unit(kilojoule_per_mole)) + self.simulation.minimizeEnergy() + if verbose: + logger.info("Done (final energy % .3f kJ/mol)\n" % + self.simulation.context.getState(getEnergy=True).getPotentialEnergy().value_in_unit(kilojoule_per_mole)) + logger.info("\n") + + # Serialize the system if we want. + Serialize = 0 + if Serialize: + serial = XmlSerializer.serializeSystem(system) + with wopen('%s_system.xml' % phase) as f: f.write(serial) + + # Determine number of degrees of freedom; the center of mass motion remover is also a constraint. + kB = BOLTZMANN_CONSTANT_kB * AVOGADRO_CONSTANT_NA + + # Compute total mass. + self.mass = self.compute_mass(self.system).in_units_of(gram / mole) / AVOGADRO_CONSTANT_NA + + # Initialize statistics. + edecomp = OrderedDict() + + # Check that we should be running PIMD. + if not isinstance(self.simulation.integrator, RPMDIntegrator): + logger.error('Specified an RPMD simulation but the integrator is wrong!\n') + raise RuntimeError + else: + self.pimd_integrator = self.simulation.context.getIntegrator() + + # How many beads are we running? + P = self.simulation.context.getIntegrator().getNumCopies() + + # Custom reporter for calculating quantum kinetic energies and + # other quantities of interest. + class ReporterPIMDEstimators(object): + + def __init__(self, simulation, integrator, system, reportInterval, **kwargs): + + self.vsite_bool = np.array([system.isVirtualSite(i) \ + for i in range(system.getNumParticles())]) + self.N = system.getNumParticles() - sum(self.vsite_bool) + self.P = integrator.getNumCopies() + self.masses = np.array([system.getParticleMass(i).value_in_unit(dalton) \ + for i in range(system.getNumParticles())]) + self.q = None + for frc in simulation.system.getForces(): + # This distinguishes iAMOEBA from qtip4pf + if isinstance(frc, NonbondedForce): + self.q = np.array([frc.getParticleParameters(i)[0]._value \ + for i in range(frc.getNumParticles())]) + self.vsite_idxs = np.where(self.vsite_bool == True)[0] + self.thermo_T = integrator.getTemperature().value_in_unit(kelvin) + self.kb = 0.0083144621 + self.kT = self.thermo_T * self.kb + self.beta = 1. / self.kT + self.hbar = 0.06350780 + self.const_cv_qke = 1.5 * self.N / self.beta + self.const_p_qke = self.const_cv_qke * self.P + self.omega_P = 0.5 * self.P / self.beta**2 / self.hbar**2 + self._reportInterval = reportInterval + self.pimd_properties = {'potentials': [], + 'p_qke': [], + 'cv_qke': [], + 'T': [], + 'xyz_rpmd': [], + 'centroids': [], + 'dipoles': []} + + def describeNextReport(self, simulation): + + steps = self._reportInterval - simulation.currentStep%self._reportInterval + return (steps, True, False, True, True) + + def extract_potentials(self): + + potentials_tmp = [s.getPotentialEnergy().value_in_unit(kilojoules_per_mole) \ + for s in self.states] + return np.average(potentials_tmp) + + def extract_T(self): + + total_KE = sum([s.getKineticEnergy().value_in_unit(kilojoules_per_mole) for s in self.states]) + denominator = 3. * self.N * self.kb * self.P**2 + return 2.0 * total_KE / denominator + + def extract_kinetic_energies(self): + + x = self.state_positions + centroids = np.mean(x,axis=0) + # Initialize qke estimators with their constant terms. + cv_qke = self.const_cv_qke + p_qke = self.const_p_qke + # Calculate kinetic energy estimators. + # Displacement from centroid: + d_c = x - centroids + # Zero out displacements of virtual sites. + d_c[:,self.vsite_idxs,:] = 0.0 + # Calculate virial estimator. + cv_qke -= 0.5 * (self.state_forces * d_c).sum() / self.P + # Use np.roll to calculate differences between beads. + x_roll = np.roll(x,1,axis=0) + d_x = x - x_roll + # Calculate primitive estimator. + p_qke -= self.omega_P * (self.masses * (d_x**2).sum(axis=2)).sum() + return p_qke, cv_qke, centroids + + def extract_dipoles(self, simulation): + enm_debye = 48.03204255928332 # Conversion factor from e*nm to Debye + if self.q is not None: + dip = enm_debye * np.sum(self.pimd_properties['centroids'][-1] \ + *self.q.reshape(-1,1),axis=0) + dx, dy, dz = dip[0], dip[1], dip[2] + return [dx, dy, dz] + else: + return get_dipole(simulation, mass=self.masses, positions=self.states[0].getPositions()) + + def report(self, simulation, state): + + self.integrator = simulation.context.getIntegrator() + desc = self.describeNextReport(simulation) + getP, getV, getF, getE = desc[1:] + self.states = [self.integrator.getState(i, + getPositions=getP, + getVelocities=getV, + getForces=getF, + getEnergy=getE) for i in range(self.P)] + self.state_positions = np.array([s.getPositions().value_in_unit(nanometer) \ + for s in self.states]) + self.state_forces = np.array([s.getForces().value_in_unit(kilojoules_per_mole/nanometer) \ + for s in self.states]) + QKEs = self.extract_kinetic_energies() + self.pimd_properties['potentials'].append(self.extract_potentials()) + self.pimd_properties['p_qke'].append(QKEs[0]) + self.pimd_properties['cv_qke'].append(QKEs[1]) + self.pimd_properties['T'].append(self.extract_T()) + self.pimd_properties['centroids'].append(QKEs[2]) + self.pimd_properties['xyz_rpmd'].append([self.states[0].getPositions(), + self.states[0].getPeriodicBoxVectors()]) + self.pimd_properties['dipoles'].append(self.extract_dipoles(simulation)) + + #========================# + # Now run the simulation # + #========================# + # Generate thermal velocities for each copy separately to speed up + # equilibration of the ring polymers. + logger.info('Generating thermal velocities...\n') + for i in range(P): + self.simulation.context.setVelocitiesToTemperature(temperature*kelvin) + velocities_tmp = self.simulation.context.getState(getVelocities=True).getVelocities() + self.pimd_integrator.setVelocities(i,velocities_tmp) + logger.info('Done.\n') + logger.info('\n') + # Equilibration + if iequil > 0: + logger.info("Equilibrating...\n") + self.simulation.step(nequil) + logger.info("Done.\n") + logger.info("\n") + # Production + if verbose: logger.info("Production...\n") + # Add our custom PIMD reporter to the simulation + self.simulation.reporters.append(ReporterPIMDEstimators(self.simulation, + self.pimd_integrator, + self.system, + nsave)) + self.simulation.step(nsteps) + if verbose: + logger.info("Done.\n") + logger.info("\n") + # Simulation finished. Gather all properties + # that we are returning to npt.py. + reporter_props = self.simulation.reporters[0].pimd_properties + self.xyz_rpmd = reporter_props['xyz_rpmd'] + self.centroids = reporter_props['centroids'] + Potentials = np.array(reporter_props['potentials']) + Kinetics = np.array(reporter_props['cv_qke']) + Primitive_kinetics = np.array(reporter_props['p_qke']) + Temps = np.array(reporter_props['T']) + Dips = np.array(reporter_props['dipoles']) + total_frames = len(self.xyz_rpmd) + if self.pbc: + vol_tmp = [self.compute_volume(self.xyz_rpmd[i][1]) for i in range(total_frames)] + rho_tmp = [(self.mass / vol).in_units_of(kilogram / meter**3) for vol in vol_tmp] + Volumes = np.array([v / nanometer**3 for v in vol_tmp]) + Rhos = np.array([r.value_in_unit(kilogram / meter**3) for r in rho_tmp]) + else: + Volumes = np.zeros(total_frames) + Rhos = np.zeros(total_frames) + self.natoms = self.simulation.reporters[0].N + self.vsite_idxs = self.simulation.reporters[0].vsite_idxs + kT = 0.0083144621 * self.pimd_integrator.getTemperature().value_in_unit(kelvin) + self.beta = 1. / kT + Cp_corrections = 2. * kT * Primitive_kinetics - 3. * self.natoms * P * kT**2 / 2. + Ecomps = {} + Ecomps["Potential Energy"] = Potentials + Ecomps["CV Kinetic Energy"] = Kinetics + Ecomps["Primitive Kinetic Energy"] = Primitive_kinetics + Ecomps["Temperature"] = Temps + Ecomps["Total Energy"] = Potentials + Kinetics + # Initialized property dictionary. + prop_return = OrderedDict() + prop_return.update({'Rhos':Rhos, 'Potentials':Potentials, 'Kinetics':Kinetics, 'Volumes':Volumes, 'Dips':Dips, 'Ecomps':Ecomps, + 'Cp_corrections':Cp_corrections, 'Primitive_kinetics':Primitive_kinetics}) + return prop_return + def molecular_dynamics(self, nsteps, timestep, temperature=None, pressure=None, nequil=0, nsave=1000, minimize=True, anisotropic=False, save_traj=False, verbose=False, **kwargs): """ @@ -1258,7 +1734,7 @@ def __init__(self,options,tgt_opts,forcefield): # Enable multiple timestep integrator self.set_option(tgt_opts,'mts_integrator',forceprint=True) # Enable ring polymer MD - self.set_option(options,'rpmd_beads',forceprint=True) + self.set_option(options,'rpmd_opts',forceprint=True) # OpenMM precision self.set_option(tgt_opts,'openmm_precision','precision',default="mixed") # OpenMM platform @@ -1268,7 +1744,7 @@ def __init__(self,options,tgt_opts,forcefield): # Name of the gas coordinate file. self.set_option(tgt_opts,'gas_coords',default='gas.pdb',forceprint=True) # Set the number of steps between MC barostat adjustments. - self.set_option(tgt_opts,'mc_nbarostat') + self.set_option(tgt_opts,'n_mcbarostat') # Class for creating engine object. self.engine_ = OpenMM # Name of the engine to pass to npt.py. @@ -1356,3 +1832,4 @@ def __init__(self,options,tgt_opts,forcefield): ## Send back the trajectory file. if self.save_traj > 0: self.extra_output = ['openmm-md.dcd'] + diff --git a/src/optimizer.py b/src/optimizer.py index 8d963c25e..4665d36b6 100644 --- a/src/optimizer.py +++ b/src/optimizer.py @@ -225,7 +225,9 @@ def recover(self): T.rd = T.tempdir if os.path.exists(os.path.join(T.absrd(), 'mvals.txt')): tmvals = np.loadtxt(os.path.join(T.absrd(), 'mvals.txt')) - if len(tmvals) > 0 and np.max(np.abs(tmvals - self.mvals0) > 1e-4): + if tmvals.shape != self.mvals0.shape: + warn_press_key("mvals.txt in %s has different shape from loaded parameters." % T.absrd()) + elif len(tmvals) > 0 and np.max(np.abs(tmvals - self.mvals0) > 1e-4): warn_press_key("mvals.txt in %s does not match loaded parameters.\nSave file : %s\Parameters : %s\n" % (T.absrd(), tmvals, self.mvals0)) else: warn_press_key("mvals.txt does not exist in %s." % (T.absrd())) diff --git a/src/parser.py b/src/parser.py index 6963a57c9..708e6cb4a 100644 --- a/src/parser.py +++ b/src/parser.py @@ -78,15 +78,16 @@ }, 'lists' : {"forcefield" : ([], 200, 'The names of force fields, corresponding to directory forcefields/file_name.(itp,xml,prm,frcmod,mol2)', 'All (important)'), "scanindex_num" : ([], -100, 'Numerical index of the parameter to scan over', 'Job types scan_mvals and scan_pvals'), - "scanindex_name" : ([], -100, 'Parameter name to scan over (should convert to a numerical index)', 'Job types scan_mvals and scan_pvals') + "scanindex_name" : ([], -100, 'Parameter name to scan over (should convert to a numerical index)', 'Job types scan_mvals and scan_pvals'), + "rpmd_opts" : ([], -160, 'Number of beads / NB contracted beads / Recip contracted beads in ring polymer MD', 'Condensed phase property targets (advanced usage)', 'liquid_openmm'), }, 'ints' : {"maxstep" : (100, 50, 'Maximum number of steps in an optimization', 'Main Optimizer'), "objective_history" : (2, 20, 'Number of good optimization steps to average over when checking the objective convergence criterion', 'Main Optimizer (jobtype "newton")'), "wq_port" : (0, 0, 'The port number to use for Work Queue', 'Targets that use Work Queue (advanced usage)'), "criteria" : (1, 160, 'The number of convergence criteria that must be met for main optimizer to converge', 'Main Optimizer'), - "rpmd_beads" : (0, -160, 'Number of beads in ring polymer MD (zero to disable)', 'Condensed phase property targets (advanced usage)', 'liquid_openmm'), "zerograd" : (-1, 0, 'Set to a nonnegative number to turn on zero gradient skipping at that optimization step.', 'All'), - "amber_nbcut" : (9999, -20, 'Specify the nonbonded cutoff for AMBER engine in Angstrom (I should port this to other engines too.)', 'AMBER targets, especially large nonperiodic systems', ['AMBER']) + "amber_nbcut" : (9999, -20, 'Specify the nonbonded cutoff for AMBER engine in Angstrom (I should port this to other engines too.)', 'AMBER targets, especially large nonperiodic systems', ['AMBER']), + "rpmd_strides" : (2, -100, 'Specify stride for evaluating properties on fewer copies. May help to resolve a memory issue.', 'Condensed phase property targets (advanced usage)', 'liquid_openmm') }, 'bools' : {"backup" : (1, 10, 'Write temp directories to backup before wiping them'), "writechk_step" : (1, -50, 'Write the checkpoint file at every optimization step'), @@ -226,6 +227,8 @@ "w_kappa" : (1.0, 0, 'Weight of isothermal compressibility', 'Condensed phase property targets', 'liquid, lipid'), "w_cp" : (1.0, 0, 'Weight of isobaric heat capacity', 'Condensed phase property targets', 'liquid, lipid'), "w_eps0" : (1.0, 0, 'Weight of dielectric constant', 'Condensed phase property targets', 'liquid, lipid'), + "w_cvqke" : (1.0, 0, 'Weight of centroid virial QKE', 'Condensed phase property targets', 'liquid'), + "w_pqke" : (1.0, 0, 'Weight of primitive QKE', 'Condensed phase property targets', 'liquid'), "w_al" : (1.0, 0, 'Weight of average area per lipid', 'Lipid property targets', 'lipid'), "w_scd" : (1.0, 0, 'Weight of deuterium order parameter', 'Lipid property targets', 'lipid'), "w_energy" : (1.0, 0, 'Weight of energy', 'Ab initio targets', 'liquid'), diff --git a/src/target.py b/src/target.py index 7b7d35d4c..df27a6688 100644 --- a/src/target.py +++ b/src/target.py @@ -391,8 +391,10 @@ def read(self,mvals,AGrad=False,AHess=False): """ mvals1 = np.loadtxt('mvals.txt') - if len(mvals) > 0 and (np.max(np.abs(mvals1 - mvals)) > 1e-3): - warn_press_key("mvals from mvals.txt does not match up with get! (Are you reading data from a previous run?)\nmvals(call)=%s mvals(disk)=%s" % (mvals, mvals1)) + if mvals1.shape != mvals.shape: + warn_press_key("mvals from forcebalance.p has different shape compared to internal values!\nmvals(call)=%s mvals(disk)=%s" % (mvals, mvals1)) + elif len(mvals1) > 0 and (np.max(np.abs(mvals1 - mvals)) > 1e-3): + warn_press_key("mvals from forcebalance.p does not match up with internal values! (Are you reading data from a previous run?)\nmvals(call)=%s mvals(disk)=%s" % (mvals, mvals1)) return lp_load('objective.p') diff --git a/test/files/rpmd_files/h2o.pdb b/test/files/rpmd_files/h2o.pdb new file mode 100755 index 000000000..133022322 --- /dev/null +++ b/test/files/rpmd_files/h2o.pdb @@ -0,0 +1,652 @@ +CRYST1 18.640 18.640 18.640 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 O HOH 1 8.039 5.868 0.493 1.00 0.00 +ATOM 2 H1 HOH 1 7.581 5.023 0.404 1.00 0.00 +ATOM 3 H2 HOH 1 8.287 6.062 -0.397 1.00 0.00 +ATOM 4 O HOH 2 0.115 -8.877 6.446 1.00 0.00 +ATOM 5 H1 HOH 2 0.959 -8.446 6.405 1.00 0.00 +ATOM 6 H2 HOH 2 0.247 -9.794 6.138 1.00 0.00 +ATOM 7 O HOH 3 -6.576 -0.253 8.105 1.00 0.00 +ATOM 8 H1 HOH 3 -6.646 0.690 7.896 1.00 0.00 +ATOM 9 H2 HOH 3 -6.685 -0.401 9.104 1.00 0.00 +ATOM 10 O HOH 4 6.583 0.855 -6.669 1.00 0.00 +ATOM 11 H1 HOH 4 6.260 0.887 -5.765 1.00 0.00 +ATOM 12 H2 HOH 4 6.169 0.053 -7.054 1.00 0.00 +ATOM 13 O HOH 5 5.495 6.436 1.842 1.00 0.00 +ATOM 14 H1 HOH 5 4.774 6.561 1.208 1.00 0.00 +ATOM 15 H2 HOH 5 6.254 6.349 1.235 1.00 0.00 +ATOM 16 O HOH 6 -4.665 -8.502 -2.653 1.00 0.00 +ATOM 17 H1 HOH 6 -4.505 -8.388 -3.607 1.00 0.00 +ATOM 18 H2 HOH 6 -5.565 -8.751 -2.596 1.00 0.00 +ATOM 19 O HOH 7 -7.755 -4.661 4.905 1.00 0.00 +ATOM 20 H1 HOH 7 -7.358 -5.440 5.311 1.00 0.00 +ATOM 21 H2 HOH 7 -7.076 -4.177 4.404 1.00 0.00 +ATOM 22 O HOH 8 -0.282 7.487 -7.686 1.00 0.00 +ATOM 23 H1 HOH 8 -0.794 7.446 -6.826 1.00 0.00 +ATOM 24 H2 HOH 8 0.170 8.381 -7.637 1.00 0.00 +ATOM 25 O HOH 9 -3.711 -2.262 -1.917 1.00 0.00 +ATOM 26 H1 HOH 9 -4.424 -2.426 -2.472 1.00 0.00 +ATOM 27 H2 HOH 9 -4.023 -2.211 -0.972 1.00 0.00 +ATOM 28 O HOH 10 -5.812 -5.616 0.835 1.00 0.00 +ATOM 29 H1 HOH 10 -6.676 -5.712 1.297 1.00 0.00 +ATOM 30 H2 HOH 10 -5.143 -5.532 1.560 1.00 0.00 +ATOM 31 O HOH 11 8.528 5.000 3.444 1.00 0.00 +ATOM 32 H1 HOH 11 8.866 4.760 4.341 1.00 0.00 +ATOM 33 H2 HOH 11 7.683 4.540 3.378 1.00 0.00 +ATOM 34 O HOH 12 0.063 3.962 -6.445 1.00 0.00 +ATOM 35 H1 HOH 12 -0.645 4.454 -6.001 1.00 0.00 +ATOM 36 H2 HOH 12 0.070 3.123 -5.989 1.00 0.00 +ATOM 37 O HOH 13 0.169 6.582 6.098 1.00 0.00 +ATOM 38 H1 HOH 13 0.291 6.371 7.040 1.00 0.00 +ATOM 39 H2 HOH 13 -0.396 5.942 5.671 1.00 0.00 +ATOM 40 O HOH 14 3.739 6.291 8.132 1.00 0.00 +ATOM 41 H1 HOH 14 4.150 6.101 9.011 1.00 0.00 +ATOM 42 H2 HOH 14 4.395 5.921 7.527 1.00 0.00 +ATOM 43 O HOH 15 3.250 4.562 -2.564 1.00 0.00 +ATOM 44 H1 HOH 15 3.743 4.531 -3.375 1.00 0.00 +ATOM 45 H2 HOH 15 2.699 5.379 -2.486 1.00 0.00 +ATOM 46 O HOH 16 5.618 5.202 6.376 1.00 0.00 +ATOM 47 H1 HOH 16 5.619 5.614 5.531 1.00 0.00 +ATOM 48 H2 HOH 16 5.490 4.269 6.211 1.00 0.00 +ATOM 49 O HOH 17 -8.775 6.941 -6.178 1.00 0.00 +ATOM 50 H1 HOH 17 -8.218 7.319 -5.471 1.00 0.00 +ATOM 51 H2 HOH 17 -9.036 7.737 -6.649 1.00 0.00 +ATOM 52 O HOH 18 -6.941 2.249 7.194 1.00 0.00 +ATOM 53 H1 HOH 18 -7.367 2.209 6.349 1.00 0.00 +ATOM 54 H2 HOH 18 -7.415 2.897 7.720 1.00 0.00 +ATOM 55 O HOH 19 4.829 -0.184 3.152 1.00 0.00 +ATOM 56 H1 HOH 19 5.557 0.243 2.724 1.00 0.00 +ATOM 57 H2 HOH 19 4.135 0.501 3.237 1.00 0.00 +ATOM 58 O HOH 20 -2.202 -3.107 9.171 1.00 0.00 +ATOM 59 H1 HOH 20 -2.320 -4.072 9.247 1.00 0.00 +ATOM 60 H2 HOH 20 -2.802 -2.935 8.421 1.00 0.00 +ATOM 61 O HOH 21 1.689 6.673 -2.435 1.00 0.00 +ATOM 62 H1 HOH 21 1.972 7.519 -2.054 1.00 0.00 +ATOM 63 H2 HOH 21 0.874 6.423 -1.954 1.00 0.00 +ATOM 64 O HOH 22 -9.080 -6.244 -0.882 1.00 0.00 +ATOM 65 H1 HOH 22 -8.673 -7.043 -0.480 1.00 0.00 +ATOM 66 H2 HOH 22 -8.364 -5.814 -1.383 1.00 0.00 +ATOM 67 O HOH 23 -8.657 -8.654 0.563 1.00 0.00 +ATOM 68 H1 HOH 23 -8.178 -9.465 0.842 1.00 0.00 +ATOM 69 H2 HOH 23 -9.453 -8.686 1.056 1.00 0.00 +ATOM 70 O HOH 24 -5.772 -2.632 -4.588 1.00 0.00 +ATOM 71 H1 HOH 24 -5.457 -3.169 -5.272 1.00 0.00 +ATOM 72 H2 HOH 24 -5.550 -1.707 -4.739 1.00 0.00 +ATOM 73 O HOH 25 7.237 -8.468 -6.950 1.00 0.00 +ATOM 74 H1 HOH 25 7.990 -8.965 -7.276 1.00 0.00 +ATOM 75 H2 HOH 25 7.508 -8.173 -6.060 1.00 0.00 +ATOM 76 O HOH 26 -2.377 -6.252 1.292 1.00 0.00 +ATOM 77 H1 HOH 26 -1.831 -6.216 0.487 1.00 0.00 +ATOM 78 H2 HOH 26 -2.393 -5.371 1.645 1.00 0.00 +ATOM 79 O HOH 27 0.833 -5.019 5.432 1.00 0.00 +ATOM 80 H1 HOH 27 1.092 -5.764 4.863 1.00 0.00 +ATOM 81 H2 HOH 27 0.148 -5.508 5.955 1.00 0.00 +ATOM 82 O HOH 28 7.425 -2.742 0.838 1.00 0.00 +ATOM 83 H1 HOH 28 6.867 -2.455 1.621 1.00 0.00 +ATOM 84 H2 HOH 28 7.152 -3.642 0.725 1.00 0.00 +ATOM 85 O HOH 29 -0.251 8.631 2.286 1.00 0.00 +ATOM 86 H1 HOH 29 0.096 9.072 1.496 1.00 0.00 +ATOM 87 H2 HOH 29 0.451 8.716 2.905 1.00 0.00 +ATOM 88 O HOH 30 4.778 9.024 8.252 1.00 0.00 +ATOM 89 H1 HOH 30 4.396 8.079 8.249 1.00 0.00 +ATOM 90 H2 HOH 30 4.683 9.287 9.179 1.00 0.00 +ATOM 91 O HOH 31 8.220 9.015 -2.508 1.00 0.00 +ATOM 92 H1 HOH 31 8.519 8.140 -2.217 1.00 0.00 +ATOM 93 H2 HOH 31 7.640 9.201 -1.814 1.00 0.00 +ATOM 94 O HOH 32 -7.944 1.760 4.644 1.00 0.00 +ATOM 95 H1 HOH 32 -7.921 2.353 3.866 1.00 0.00 +ATOM 96 H2 HOH 32 -8.706 1.129 4.460 1.00 0.00 +ATOM 97 O HOH 33 3.243 3.821 -8.247 1.00 0.00 +ATOM 98 H1 HOH 33 2.832 4.291 -7.488 1.00 0.00 +ATOM 99 H2 HOH 33 2.768 2.984 -8.262 1.00 0.00 +ATOM 100 O HOH 34 7.558 -8.962 2.368 1.00 0.00 +ATOM 101 H1 HOH 34 6.660 -8.703 2.710 1.00 0.00 +ATOM 102 H2 HOH 34 8.154 -9.119 3.115 1.00 0.00 +ATOM 103 O HOH 35 -8.425 3.501 -4.439 1.00 0.00 +ATOM 104 H1 HOH 35 -7.569 3.951 -4.471 1.00 0.00 +ATOM 105 H2 HOH 35 -8.698 3.546 -5.370 1.00 0.00 +ATOM 106 O HOH 36 3.884 -4.850 6.532 1.00 0.00 +ATOM 107 H1 HOH 36 4.124 -4.040 7.026 1.00 0.00 +ATOM 108 H2 HOH 36 3.006 -4.640 6.051 1.00 0.00 +ATOM 109 O HOH 37 6.206 -5.083 4.954 1.00 0.00 +ATOM 110 H1 HOH 37 6.896 -5.351 5.633 1.00 0.00 +ATOM 111 H2 HOH 37 5.366 -5.112 5.464 1.00 0.00 +ATOM 112 O HOH 38 7.035 -5.175 -0.739 1.00 0.00 +ATOM 113 H1 HOH 38 7.853 -5.654 -0.959 1.00 0.00 +ATOM 114 H2 HOH 38 6.781 -4.792 -1.619 1.00 0.00 +ATOM 115 O HOH 39 -4.412 -4.775 3.088 1.00 0.00 +ATOM 116 H1 HOH 39 -5.065 -4.108 3.116 1.00 0.00 +ATOM 117 H2 HOH 39 -4.659 -5.257 3.876 1.00 0.00 +ATOM 118 O HOH 40 -9.194 -0.001 -2.536 1.00 0.00 +ATOM 119 H1 HOH 40 -8.589 -0.704 -2.223 1.00 0.00 +ATOM 120 H2 HOH 40 -8.744 0.832 -2.345 1.00 0.00 +ATOM 121 O HOH 41 5.087 2.357 5.594 1.00 0.00 +ATOM 122 H1 HOH 41 4.145 2.609 5.868 1.00 0.00 +ATOM 123 H2 HOH 41 5.185 1.494 5.856 1.00 0.00 +ATOM 124 O HOH 42 -4.683 -6.147 -1.679 1.00 0.00 +ATOM 125 H1 HOH 42 -4.869 -5.961 -0.746 1.00 0.00 +ATOM 126 H2 HOH 42 -4.916 -7.050 -1.813 1.00 0.00 +ATOM 127 O HOH 43 -3.179 -0.054 -3.640 1.00 0.00 +ATOM 128 H1 HOH 43 -2.225 -0.245 -3.524 1.00 0.00 +ATOM 129 H2 HOH 43 -3.604 -0.351 -2.841 1.00 0.00 +ATOM 130 O HOH 44 1.046 2.676 -2.268 1.00 0.00 +ATOM 131 H1 HOH 44 1.843 3.245 -2.357 1.00 0.00 +ATOM 132 H2 HOH 44 1.057 2.363 -1.383 1.00 0.00 +ATOM 133 O HOH 45 -1.412 4.165 -2.732 1.00 0.00 +ATOM 134 H1 HOH 45 -0.521 3.698 -2.666 1.00 0.00 +ATOM 135 H2 HOH 45 -1.383 4.769 -1.944 1.00 0.00 +ATOM 136 O HOH 46 -7.660 -2.122 -1.952 1.00 0.00 +ATOM 137 H1 HOH 46 -8.019 -2.839 -1.356 1.00 0.00 +ATOM 138 H2 HOH 46 -7.442 -2.604 -2.817 1.00 0.00 +ATOM 139 O HOH 47 -1.360 1.967 2.035 1.00 0.00 +ATOM 140 H1 HOH 47 -1.620 2.869 2.312 1.00 0.00 +ATOM 141 H2 HOH 47 -2.179 1.451 1.920 1.00 0.00 +ATOM 142 O HOH 48 6.290 -4.230 -7.656 1.00 0.00 +ATOM 143 H1 HOH 48 6.233 -4.447 -6.717 1.00 0.00 +ATOM 144 H2 HOH 48 6.335 -5.070 -8.050 1.00 0.00 +ATOM 145 O HOH 49 9.159 -0.398 3.519 1.00 0.00 +ATOM 146 H1 HOH 49 9.889 -0.447 2.916 1.00 0.00 +ATOM 147 H2 HOH 49 8.413 -0.023 2.971 1.00 0.00 +ATOM 148 O HOH 50 4.847 -0.826 6.008 1.00 0.00 +ATOM 149 H1 HOH 50 3.902 -0.629 6.020 1.00 0.00 +ATOM 150 H2 HOH 50 5.056 -0.799 5.078 1.00 0.00 +ATOM 151 O HOH 51 -7.285 -3.465 7.597 1.00 0.00 +ATOM 152 H1 HOH 51 -7.607 -3.697 6.732 1.00 0.00 +ATOM 153 H2 HOH 51 -7.133 -2.492 7.565 1.00 0.00 +ATOM 154 O HOH 52 -3.090 -3.803 6.552 1.00 0.00 +ATOM 155 H1 HOH 52 -3.502 -4.557 6.104 1.00 0.00 +ATOM 156 H2 HOH 52 -2.848 -3.218 5.793 1.00 0.00 +ATOM 157 O HOH 53 -0.628 -0.643 -0.688 1.00 0.00 +ATOM 158 H1 HOH 53 -0.750 0.199 -0.182 1.00 0.00 +ATOM 159 H2 HOH 53 0.325 -0.889 -0.564 1.00 0.00 +ATOM 160 O HOH 54 1.167 -6.679 1.145 1.00 0.00 +ATOM 161 H1 HOH 54 0.652 -7.308 0.653 1.00 0.00 +ATOM 162 H2 HOH 54 1.613 -6.178 0.472 1.00 0.00 +ATOM 163 O HOH 55 0.886 -7.185 3.758 1.00 0.00 +ATOM 164 H1 HOH 55 1.236 -8.069 3.709 1.00 0.00 +ATOM 165 H2 HOH 55 0.920 -6.831 2.841 1.00 0.00 +ATOM 166 O HOH 56 2.135 0.084 6.041 1.00 0.00 +ATOM 167 H1 HOH 56 1.885 0.433 5.160 1.00 0.00 +ATOM 168 H2 HOH 56 1.679 -0.767 6.079 1.00 0.00 +ATOM 169 O HOH 57 0.184 0.302 8.421 1.00 0.00 +ATOM 170 H1 HOH 57 -0.716 0.418 8.707 1.00 0.00 +ATOM 171 H2 HOH 57 0.445 -0.630 8.637 1.00 0.00 +ATOM 172 O HOH 58 -3.149 -1.997 -5.795 1.00 0.00 +ATOM 173 H1 HOH 58 -3.232 -1.461 -5.013 1.00 0.00 +ATOM 174 H2 HOH 58 -3.477 -1.481 -6.557 1.00 0.00 +ATOM 175 O HOH 59 2.201 -0.482 -6.617 1.00 0.00 +ATOM 176 H1 HOH 59 1.368 -0.946 -6.453 1.00 0.00 +ATOM 177 H2 HOH 59 2.705 -1.216 -6.954 1.00 0.00 +ATOM 178 O HOH 60 -1.572 -2.002 4.844 1.00 0.00 +ATOM 179 H1 HOH 60 -0.747 -2.095 5.356 1.00 0.00 +ATOM 180 H2 HOH 60 -1.852 -1.078 5.002 1.00 0.00 +ATOM 181 O HOH 61 5.400 6.380 -8.004 1.00 0.00 +ATOM 182 H1 HOH 61 5.037 7.155 -7.526 1.00 0.00 +ATOM 183 H2 HOH 61 5.148 5.594 -7.490 1.00 0.00 +ATOM 184 O HOH 62 -6.338 5.728 -1.743 1.00 0.00 +ATOM 185 H1 HOH 62 -6.067 4.771 -1.768 1.00 0.00 +ATOM 186 H2 HOH 62 -5.664 6.129 -2.295 1.00 0.00 +ATOM 187 O HOH 63 -2.100 -2.775 0.706 1.00 0.00 +ATOM 188 H1 HOH 63 -1.406 -3.020 1.364 1.00 0.00 +ATOM 189 H2 HOH 63 -1.688 -2.182 0.070 1.00 0.00 +ATOM 190 O HOH 64 -0.008 5.633 1.418 1.00 0.00 +ATOM 191 H1 HOH 64 -0.737 5.003 1.551 1.00 0.00 +ATOM 192 H2 HOH 64 -0.256 6.473 1.771 1.00 0.00 +ATOM 193 O HOH 65 3.960 -1.908 -1.971 1.00 0.00 +ATOM 194 H1 HOH 65 4.389 -1.569 -1.158 1.00 0.00 +ATOM 195 H2 HOH 65 3.764 -1.183 -2.532 1.00 0.00 +ATOM 196 O HOH 66 0.396 -2.409 8.942 1.00 0.00 +ATOM 197 H1 HOH 66 -0.496 -2.716 8.996 1.00 0.00 +ATOM 198 H2 HOH 66 0.843 -2.715 9.772 1.00 0.00 +ATOM 199 O HOH 67 -5.904 -3.598 -7.198 1.00 0.00 +ATOM 200 H1 HOH 67 -5.391 -4.021 -7.836 1.00 0.00 +ATOM 201 H2 HOH 67 -6.856 -3.905 -7.407 1.00 0.00 +ATOM 202 O HOH 68 4.776 3.286 -0.543 1.00 0.00 +ATOM 203 H1 HOH 68 4.503 3.668 -1.420 1.00 0.00 +ATOM 204 H2 HOH 68 4.308 3.804 0.151 1.00 0.00 +ATOM 205 O HOH 69 1.810 1.667 -8.491 1.00 0.00 +ATOM 206 H1 HOH 69 1.048 1.572 -9.074 1.00 0.00 +ATOM 207 H2 HOH 69 1.737 0.971 -7.784 1.00 0.00 +ATOM 208 O HOH 70 -6.984 8.521 4.996 1.00 0.00 +ATOM 209 H1 HOH 70 -6.319 9.034 4.547 1.00 0.00 +ATOM 210 H2 HOH 70 -6.786 7.567 5.127 1.00 0.00 +ATOM 211 O HOH 71 8.036 -7.667 5.624 1.00 0.00 +ATOM 212 H1 HOH 71 8.944 -7.942 5.438 1.00 0.00 +ATOM 213 H2 HOH 71 8.006 -7.115 6.374 1.00 0.00 +ATOM 214 O HOH 72 -2.369 4.402 2.749 1.00 0.00 +ATOM 215 H1 HOH 72 -2.101 4.193 3.659 1.00 0.00 +ATOM 216 H2 HOH 72 -3.291 4.630 2.773 1.00 0.00 +ATOM 217 O HOH 73 7.332 0.910 8.635 1.00 0.00 +ATOM 218 H1 HOH 73 6.493 0.534 8.784 1.00 0.00 +ATOM 219 H2 HOH 73 7.141 1.869 8.632 1.00 0.00 +ATOM 220 O HOH 74 0.369 1.474 4.008 1.00 0.00 +ATOM 221 H1 HOH 74 -0.105 1.445 4.853 1.00 0.00 +ATOM 222 H2 HOH 74 -0.369 1.533 3.336 1.00 0.00 +ATOM 223 O HOH 75 5.767 -9.208 5.731 1.00 0.00 +ATOM 224 H1 HOH 75 5.445 -9.395 6.580 1.00 0.00 +ATOM 225 H2 HOH 75 6.702 -8.805 5.685 1.00 0.00 +ATOM 226 O HOH 76 4.162 -2.372 0.781 1.00 0.00 +ATOM 227 H1 HOH 76 4.495 -2.247 1.647 1.00 0.00 +ATOM 228 H2 HOH 76 3.609 -3.133 0.711 1.00 0.00 +ATOM 229 O HOH 77 -1.983 -6.868 -7.665 1.00 0.00 +ATOM 230 H1 HOH 77 -1.149 -6.836 -8.203 1.00 0.00 +ATOM 231 H2 HOH 77 -2.094 -5.962 -7.318 1.00 0.00 +ATOM 232 O HOH 78 -4.374 -7.889 1.779 1.00 0.00 +ATOM 233 H1 HOH 78 -3.642 -7.300 1.538 1.00 0.00 +ATOM 234 H2 HOH 78 -5.071 -7.407 1.392 1.00 0.00 +ATOM 235 O HOH 79 5.161 6.852 4.554 1.00 0.00 +ATOM 236 H1 HOH 79 5.392 7.675 4.897 1.00 0.00 +ATOM 237 H2 HOH 79 5.444 6.815 3.631 1.00 0.00 +ATOM 238 O HOH 80 -9.138 9.041 -8.058 1.00 0.00 +ATOM 239 H1 HOH 80 -8.630 9.855 -7.946 1.00 0.00 +ATOM 240 H2 HOH 80 -9.127 8.772 -9.011 1.00 0.00 +ATOM 241 O HOH 81 -5.687 -0.393 5.354 1.00 0.00 +ATOM 242 H1 HOH 81 -6.067 0.366 4.992 1.00 0.00 +ATOM 243 H2 HOH 81 -5.831 -0.447 6.338 1.00 0.00 +ATOM 244 O HOH 82 1.031 2.281 0.575 1.00 0.00 +ATOM 245 H1 HOH 82 0.182 2.216 1.029 1.00 0.00 +ATOM 246 H2 HOH 82 1.469 3.073 0.944 1.00 0.00 +ATOM 247 O HOH 83 -5.344 -9.069 -7.701 1.00 0.00 +ATOM 248 H1 HOH 83 -6.076 -8.559 -8.046 1.00 0.00 +ATOM 249 H2 HOH 83 -5.531 -9.974 -8.022 1.00 0.00 +ATOM 250 O HOH 84 1.744 -4.694 -7.741 1.00 0.00 +ATOM 251 H1 HOH 84 1.332 -4.686 -6.836 1.00 0.00 +ATOM 252 H2 HOH 84 2.349 -3.997 -7.787 1.00 0.00 +ATOM 253 O HOH 85 5.038 8.639 -6.175 1.00 0.00 +ATOM 254 H1 HOH 85 5.785 9.177 -6.374 1.00 0.00 +ATOM 255 H2 HOH 85 5.210 8.228 -5.345 1.00 0.00 +ATOM 256 O HOH 86 -0.023 8.844 -3.570 1.00 0.00 +ATOM 257 H1 HOH 86 -0.459 9.203 -4.426 1.00 0.00 +ATOM 258 H2 HOH 86 0.776 8.381 -3.782 1.00 0.00 +ATOM 259 O HOH 87 -1.668 -9.035 -5.632 1.00 0.00 +ATOM 260 H1 HOH 87 -1.508 -8.745 -6.515 1.00 0.00 +ATOM 261 H2 HOH 87 -2.505 -8.575 -5.447 1.00 0.00 +ATOM 262 O HOH 88 -1.025 -4.139 2.924 1.00 0.00 +ATOM 263 H1 HOH 88 -1.638 -3.581 3.380 1.00 0.00 +ATOM 264 H2 HOH 88 -0.344 -4.419 3.603 1.00 0.00 +ATOM 265 O HOH 89 6.772 -9.275 -0.062 1.00 0.00 +ATOM 266 H1 HOH 89 6.321 -8.407 0.016 1.00 0.00 +ATOM 267 H2 HOH 89 7.220 -9.351 0.768 1.00 0.00 +ATOM 268 O HOH 90 -5.260 5.074 2.814 1.00 0.00 +ATOM 269 H1 HOH 90 -5.317 5.651 2.001 1.00 0.00 +ATOM 270 H2 HOH 90 -5.953 4.419 2.667 1.00 0.00 +ATOM 271 O HOH 91 0.439 -7.109 -3.006 1.00 0.00 +ATOM 272 H1 HOH 91 0.122 -6.760 -2.168 1.00 0.00 +ATOM 273 H2 HOH 91 0.300 -8.047 -3.005 1.00 0.00 +ATOM 274 O HOH 92 4.754 0.068 -8.893 1.00 0.00 +ATOM 275 H1 HOH 92 4.497 -0.819 -8.504 1.00 0.00 +ATOM 276 H2 HOH 92 3.924 0.546 -9.098 1.00 0.00 +ATOM 277 O HOH 93 8.453 -3.238 4.470 1.00 0.00 +ATOM 278 H1 HOH 93 8.534 -2.386 4.151 1.00 0.00 +ATOM 279 H2 HOH 93 9.380 -3.622 4.525 1.00 0.00 +ATOM 280 O HOH 94 -8.562 -3.354 -5.396 1.00 0.00 +ATOM 281 H1 HOH 94 -8.983 -3.218 -6.264 1.00 0.00 +ATOM 282 H2 HOH 94 -7.657 -3.008 -5.367 1.00 0.00 +ATOM 283 O HOH 95 -4.087 -7.007 9.259 1.00 0.00 +ATOM 284 H1 HOH 95 -4.504 -7.764 9.701 1.00 0.00 +ATOM 285 H2 HOH 95 -3.209 -6.941 9.653 1.00 0.00 +ATOM 286 O HOH 96 -2.961 2.902 -4.614 1.00 0.00 +ATOM 287 H1 HOH 96 -3.009 1.975 -4.316 1.00 0.00 +ATOM 288 H2 HOH 96 -2.450 3.376 -3.907 1.00 0.00 +ATOM 289 O HOH 97 -8.496 -3.305 0.422 1.00 0.00 +ATOM 290 H1 HOH 97 -8.208 -3.909 1.155 1.00 0.00 +ATOM 291 H2 HOH 97 -9.382 -3.162 0.529 1.00 0.00 +ATOM 292 O HOH 98 -8.646 7.535 1.955 1.00 0.00 +ATOM 293 H1 HOH 98 -9.207 6.758 1.900 1.00 0.00 +ATOM 294 H2 HOH 98 -8.931 7.852 2.808 1.00 0.00 +ATOM 295 O HOH 99 5.325 0.684 -1.143 1.00 0.00 +ATOM 296 H1 HOH 99 6.163 0.574 -0.698 1.00 0.00 +ATOM 297 H2 HOH 99 4.928 1.523 -0.792 1.00 0.00 +ATOM 298 O HOH 100 -0.302 3.603 -9.202 1.00 0.00 +ATOM 299 H1 HOH 100 0.254 4.336 -9.458 1.00 0.00 +ATOM 300 H2 HOH 100 -0.128 3.520 -8.233 1.00 0.00 +ATOM 301 O HOH 101 -7.609 -7.414 -7.642 1.00 0.00 +ATOM 302 H1 HOH 101 -7.583 -6.832 -8.402 1.00 0.00 +ATOM 303 H2 HOH 101 -7.817 -6.856 -6.873 1.00 0.00 +ATOM 304 O HOH 102 -7.162 -0.866 -7.830 1.00 0.00 +ATOM 305 H1 HOH 102 -6.916 -1.664 -7.366 1.00 0.00 +ATOM 306 H2 HOH 102 -8.117 -0.865 -7.738 1.00 0.00 +ATOM 307 O HOH 103 8.628 -2.873 -7.501 1.00 0.00 +ATOM 308 H1 HOH 103 8.430 -2.014 -7.969 1.00 0.00 +ATOM 309 H2 HOH 103 7.755 -3.342 -7.575 1.00 0.00 +ATOM 310 O HOH 104 0.296 -6.725 -9.137 1.00 0.00 +ATOM 311 H1 HOH 104 0.011 -6.271 -9.953 1.00 0.00 +ATOM 312 H2 HOH 104 0.802 -5.981 -8.711 1.00 0.00 +ATOM 313 O HOH 105 -2.283 4.666 7.799 1.00 0.00 +ATOM 314 H1 HOH 105 -2.473 5.640 7.876 1.00 0.00 +ATOM 315 H2 HOH 105 -1.790 4.332 8.562 1.00 0.00 +ATOM 316 O HOH 106 -5.132 -2.648 0.721 1.00 0.00 +ATOM 317 H1 HOH 106 -4.418 -2.848 1.417 1.00 0.00 +ATOM 318 H2 HOH 106 -5.583 -3.451 0.568 1.00 0.00 +ATOM 319 O HOH 107 3.597 -7.110 -8.571 1.00 0.00 +ATOM 320 H1 HOH 107 3.557 -6.612 -7.707 1.00 0.00 +ATOM 321 H2 HOH 107 2.931 -6.774 -9.116 1.00 0.00 +ATOM 322 O HOH 108 -8.608 -8.319 3.526 1.00 0.00 +ATOM 323 H1 HOH 108 -7.992 -8.997 3.888 1.00 0.00 +ATOM 324 H2 HOH 108 -8.438 -8.243 2.566 1.00 0.00 +ATOM 325 O HOH 109 -6.941 8.524 -4.898 1.00 0.00 +ATOM 326 H1 HOH 109 -6.037 8.201 -4.795 1.00 0.00 +ATOM 327 H2 HOH 109 -6.826 9.016 -5.706 1.00 0.00 +ATOM 328 O HOH 110 -8.618 2.117 0.328 1.00 0.00 +ATOM 329 H1 HOH 110 -9.507 2.587 0.268 1.00 0.00 +ATOM 330 H2 HOH 110 -8.802 1.370 0.915 1.00 0.00 +ATOM 331 O HOH 111 -6.703 -7.096 5.720 1.00 0.00 +ATOM 332 H1 HOH 111 -6.345 -7.797 5.144 1.00 0.00 +ATOM 333 H2 HOH 111 -7.115 -7.623 6.408 1.00 0.00 +ATOM 334 O HOH 112 -4.243 1.635 -7.536 1.00 0.00 +ATOM 335 H1 HOH 112 -3.372 1.373 -7.866 1.00 0.00 +ATOM 336 H2 HOH 112 -4.520 2.387 -8.161 1.00 0.00 +ATOM 337 O HOH 113 -4.209 -8.163 -5.306 1.00 0.00 +ATOM 338 H1 HOH 113 -4.273 -7.181 -5.411 1.00 0.00 +ATOM 339 H2 HOH 113 -4.501 -8.381 -6.200 1.00 0.00 +ATOM 340 O HOH 114 6.037 3.308 -8.447 1.00 0.00 +ATOM 341 H1 HOH 114 5.046 3.370 -8.401 1.00 0.00 +ATOM 342 H2 HOH 114 6.249 2.483 -8.061 1.00 0.00 +ATOM 343 O HOH 115 1.855 -0.633 0.513 1.00 0.00 +ATOM 344 H1 HOH 115 2.810 -0.778 0.512 1.00 0.00 +ATOM 345 H2 HOH 115 1.713 0.210 0.906 1.00 0.00 +ATOM 346 O HOH 116 -0.350 -0.799 -3.447 1.00 0.00 +ATOM 347 H1 HOH 116 -0.639 -0.602 -2.521 1.00 0.00 +ATOM 348 H2 HOH 116 -0.468 -1.735 -3.577 1.00 0.00 +ATOM 349 O HOH 117 2.557 6.236 4.285 1.00 0.00 +ATOM 350 H1 HOH 117 1.909 6.451 4.910 1.00 0.00 +ATOM 351 H2 HOH 117 3.454 6.494 4.590 1.00 0.00 +ATOM 352 O HOH 118 -7.374 -8.763 -2.641 1.00 0.00 +ATOM 353 H1 HOH 118 -7.322 -9.154 -3.510 1.00 0.00 +ATOM 354 H2 HOH 118 -7.997 -9.286 -2.168 1.00 0.00 +ATOM 355 O HOH 119 5.102 -2.717 7.917 1.00 0.00 +ATOM 356 H1 HOH 119 5.105 -2.075 7.214 1.00 0.00 +ATOM 357 H2 HOH 119 5.997 -3.082 7.930 1.00 0.00 +ATOM 358 O HOH 120 0.617 -6.049 -5.430 1.00 0.00 +ATOM 359 H1 HOH 120 0.065 -6.639 -5.953 1.00 0.00 +ATOM 360 H2 HOH 120 0.625 -6.347 -4.518 1.00 0.00 +ATOM 361 O HOH 121 -5.018 6.814 -8.879 1.00 0.00 +ATOM 362 H1 HOH 121 -4.047 6.554 -8.848 1.00 0.00 +ATOM 363 H2 HOH 121 -5.495 6.325 -8.167 1.00 0.00 +ATOM 364 O HOH 122 -3.571 8.179 1.037 1.00 0.00 +ATOM 365 H1 HOH 122 -4.358 7.666 0.884 1.00 0.00 +ATOM 366 H2 HOH 122 -3.813 9.131 1.289 1.00 0.00 +ATOM 367 O HOH 123 -1.089 6.429 -1.100 1.00 0.00 +ATOM 368 H1 HOH 123 -0.958 6.512 -0.129 1.00 0.00 +ATOM 369 H2 HOH 123 -1.425 7.353 -1.265 1.00 0.00 +ATOM 370 O HOH 124 -8.068 3.899 -9.306 1.00 0.00 +ATOM 371 H1 HOH 124 -8.429 4.769 -9.587 1.00 0.00 +ATOM 372 H2 HOH 124 -7.407 4.106 -8.627 1.00 0.00 +ATOM 373 O HOH 125 -7.322 -0.835 1.865 1.00 0.00 +ATOM 374 H1 HOH 125 -6.633 -0.258 1.516 1.00 0.00 +ATOM 375 H2 HOH 125 -7.594 -1.468 1.181 1.00 0.00 +ATOM 376 O HOH 126 6.137 -3.751 -2.944 1.00 0.00 +ATOM 377 H1 HOH 126 5.314 -3.197 -2.837 1.00 0.00 +ATOM 378 H2 HOH 126 6.747 -3.054 -3.268 1.00 0.00 +ATOM 379 O HOH 127 2.833 7.012 0.636 1.00 0.00 +ATOM 380 H1 HOH 127 2.330 7.844 0.881 1.00 0.00 +ATOM 381 H2 HOH 127 2.160 6.335 0.437 1.00 0.00 +ATOM 382 O HOH 128 3.405 -5.843 -5.838 1.00 0.00 +ATOM 383 H1 HOH 128 4.240 -5.687 -5.479 1.00 0.00 +ATOM 384 H2 HOH 128 2.799 -5.627 -5.149 1.00 0.00 +ATOM 385 O HOH 129 4.865 3.938 -5.085 1.00 0.00 +ATOM 386 H1 HOH 129 4.895 2.983 -5.154 1.00 0.00 +ATOM 387 H2 HOH 129 5.751 4.278 -4.809 1.00 0.00 +ATOM 388 O HOH 130 -4.993 -8.656 4.141 1.00 0.00 +ATOM 389 H1 HOH 130 -4.097 -9.036 4.154 1.00 0.00 +ATOM 390 H2 HOH 130 -5.019 -8.186 3.285 1.00 0.00 +ATOM 391 O HOH 131 -9.292 -0.951 7.718 1.00 0.00 +ATOM 392 H1 HOH 131 -10.069 -0.492 8.136 1.00 0.00 +ATOM 393 H2 HOH 131 -8.538 -0.352 7.799 1.00 0.00 +ATOM 394 O HOH 132 5.820 -2.735 3.218 1.00 0.00 +ATOM 395 H1 HOH 132 5.911 -2.123 3.919 1.00 0.00 +ATOM 396 H2 HOH 132 6.270 -3.544 3.552 1.00 0.00 +ATOM 397 O HOH 133 -4.387 7.103 -3.444 1.00 0.00 +ATOM 398 H1 HOH 133 -3.580 6.680 -3.829 1.00 0.00 +ATOM 399 H2 HOH 133 -3.958 7.858 -3.002 1.00 0.00 +ATOM 400 O HOH 134 3.032 2.055 3.352 1.00 0.00 +ATOM 401 H1 HOH 134 2.047 2.003 3.380 1.00 0.00 +ATOM 402 H2 HOH 134 3.178 2.614 4.097 1.00 0.00 +ATOM 403 O HOH 135 7.314 1.186 2.187 1.00 0.00 +ATOM 404 H1 HOH 135 6.925 2.076 2.385 1.00 0.00 +ATOM 405 H2 HOH 135 7.425 1.106 1.167 1.00 0.00 +ATOM 406 O HOH 136 3.077 -6.778 -0.693 1.00 0.00 +ATOM 407 H1 HOH 136 3.016 -7.565 -1.263 1.00 0.00 +ATOM 408 H2 HOH 136 3.761 -6.920 -0.021 1.00 0.00 +ATOM 409 O HOH 137 0.482 1.499 -4.856 1.00 0.00 +ATOM 410 H1 HOH 137 0.708 1.788 -4.008 1.00 0.00 +ATOM 411 H2 HOH 137 -0.146 0.779 -4.804 1.00 0.00 +ATOM 412 O HOH 138 2.657 -0.480 -3.924 1.00 0.00 +ATOM 413 H1 HOH 138 2.571 -0.270 -4.891 1.00 0.00 +ATOM 414 H2 HOH 138 1.808 -0.171 -3.595 1.00 0.00 +ATOM 415 O HOH 139 7.359 3.219 0.063 1.00 0.00 +ATOM 416 H1 HOH 139 7.531 3.124 -0.908 1.00 0.00 +ATOM 417 H2 HOH 139 6.413 3.324 0.053 1.00 0.00 +ATOM 418 O HOH 140 -0.072 -2.194 -6.704 1.00 0.00 +ATOM 419 H1 HOH 140 -0.799 -2.260 -7.333 1.00 0.00 +ATOM 420 H2 HOH 140 -0.033 -2.956 -6.170 1.00 0.00 +ATOM 421 O HOH 141 8.018 3.334 -2.584 1.00 0.00 +ATOM 422 H1 HOH 141 8.927 3.176 -2.999 1.00 0.00 +ATOM 423 H2 HOH 141 7.714 4.088 -3.149 1.00 0.00 +ATOM 424 O HOH 142 -3.175 0.372 5.085 1.00 0.00 +ATOM 425 H1 HOH 142 -3.328 1.279 5.414 1.00 0.00 +ATOM 426 H2 HOH 142 -4.044 -0.022 5.216 1.00 0.00 +ATOM 427 O HOH 143 7.709 -1.775 -4.109 1.00 0.00 +ATOM 428 H1 HOH 143 8.092 -0.993 -3.608 1.00 0.00 +ATOM 429 H2 HOH 143 8.479 -2.226 -4.429 1.00 0.00 +ATOM 430 O HOH 144 -5.099 6.527 5.166 1.00 0.00 +ATOM 431 H1 HOH 144 -4.189 6.950 5.093 1.00 0.00 +ATOM 432 H2 HOH 144 -5.207 6.061 4.289 1.00 0.00 +ATOM 433 O HOH 145 8.893 -0.159 -7.906 1.00 0.00 +ATOM 434 H1 HOH 145 8.405 0.225 -7.122 1.00 0.00 +ATOM 435 H2 HOH 145 8.639 0.460 -8.570 1.00 0.00 +ATOM 436 O HOH 146 -4.263 -5.454 -5.270 1.00 0.00 +ATOM 437 H1 HOH 146 -3.405 -5.209 -5.564 1.00 0.00 +ATOM 438 H2 HOH 146 -4.911 -5.251 -5.952 1.00 0.00 +ATOM 439 O HOH 147 8.883 7.851 4.742 1.00 0.00 +ATOM 440 H1 HOH 147 9.674 8.080 5.221 1.00 0.00 +ATOM 441 H2 HOH 147 8.345 7.269 5.297 1.00 0.00 +ATOM 442 O HOH 148 -0.309 -5.404 -0.774 1.00 0.00 +ATOM 443 H1 HOH 148 0.249 -4.705 -0.532 1.00 0.00 +ATOM 444 H2 HOH 148 -1.094 -5.121 -1.264 1.00 0.00 +ATOM 445 O HOH 149 5.072 -8.090 3.321 1.00 0.00 +ATOM 446 H1 HOH 149 5.125 -8.433 4.296 1.00 0.00 +ATOM 447 H2 HOH 149 4.846 -7.155 3.366 1.00 0.00 +ATOM 448 O HOH 150 0.710 -8.627 -7.212 1.00 0.00 +ATOM 449 H1 HOH 150 0.882 -8.127 -7.970 1.00 0.00 +ATOM 450 H2 HOH 150 1.486 -8.744 -6.660 1.00 0.00 +ATOM 451 O HOH 151 -2.726 8.212 4.098 1.00 0.00 +ATOM 452 H1 HOH 151 -1.889 7.861 4.444 1.00 0.00 +ATOM 453 H2 HOH 151 -2.726 8.156 3.075 1.00 0.00 +ATOM 454 O HOH 152 -2.367 7.081 9.006 1.00 0.00 +ATOM 455 H1 HOH 152 -1.709 7.028 9.733 1.00 0.00 +ATOM 456 H2 HOH 152 -2.233 8.060 8.705 1.00 0.00 +ATOM 457 O HOH 153 6.090 -5.347 -5.159 1.00 0.00 +ATOM 458 H1 HOH 153 6.663 -6.118 -4.931 1.00 0.00 +ATOM 459 H2 HOH 153 6.130 -4.741 -4.369 1.00 0.00 +ATOM 460 O HOH 154 -6.943 5.559 -7.275 1.00 0.00 +ATOM 461 H1 HOH 154 -6.852 5.143 -6.441 1.00 0.00 +ATOM 462 H2 HOH 154 -7.722 6.088 -7.135 1.00 0.00 +ATOM 463 O HOH 155 -6.554 5.680 7.665 1.00 0.00 +ATOM 464 H1 HOH 155 -5.985 5.815 6.863 1.00 0.00 +ATOM 465 H2 HOH 155 -6.073 6.260 8.297 1.00 0.00 +ATOM 466 O HOH 156 -1.773 -7.513 4.829 1.00 0.00 +ATOM 467 H1 HOH 156 -1.111 -7.160 4.268 1.00 0.00 +ATOM 468 H2 HOH 156 -1.281 -8.206 5.239 1.00 0.00 +ATOM 469 O HOH 157 5.088 -1.778 -5.553 1.00 0.00 +ATOM 470 H1 HOH 157 4.758 -1.676 -4.673 1.00 0.00 +ATOM 471 H2 HOH 157 6.001 -1.657 -5.464 1.00 0.00 +ATOM 472 O HOH 158 7.974 -0.053 -0.228 1.00 0.00 +ATOM 473 H1 HOH 158 7.544 -0.925 -0.027 1.00 0.00 +ATOM 474 H2 HOH 158 8.404 -0.258 -1.091 1.00 0.00 +ATOM 475 O HOH 159 2.481 -4.518 -2.565 1.00 0.00 +ATOM 476 H1 HOH 159 2.654 -5.131 -1.870 1.00 0.00 +ATOM 477 H2 HOH 159 2.866 -3.653 -2.218 1.00 0.00 +ATOM 478 O HOH 160 8.941 6.414 -2.284 1.00 0.00 +ATOM 479 H1 HOH 160 8.639 5.765 -2.912 1.00 0.00 +ATOM 480 H2 HOH 160 9.870 6.369 -2.209 1.00 0.00 +ATOM 481 O HOH 161 -5.030 3.860 -9.133 1.00 0.00 +ATOM 482 H1 HOH 161 -4.276 4.457 -8.996 1.00 0.00 +ATOM 483 H2 HOH 161 -5.711 4.362 -9.608 1.00 0.00 +ATOM 484 O HOH 162 -5.791 3.147 -1.317 1.00 0.00 +ATOM 485 H1 HOH 162 -6.436 2.378 -1.382 1.00 0.00 +ATOM 486 H2 HOH 162 -5.191 2.984 -0.504 1.00 0.00 +ATOM 487 O HOH 163 -2.329 -4.533 -2.630 1.00 0.00 +ATOM 488 H1 HOH 163 -3.171 -5.058 -2.576 1.00 0.00 +ATOM 489 H2 HOH 163 -2.499 -3.672 -2.246 1.00 0.00 +ATOM 490 O HOH 164 7.390 6.060 8.753 1.00 0.00 +ATOM 491 H1 HOH 164 6.851 5.658 8.039 1.00 0.00 +ATOM 492 H2 HOH 164 6.789 6.249 9.485 1.00 0.00 +ATOM 493 O HOH 165 -1.734 -4.483 -6.269 1.00 0.00 +ATOM 494 H1 HOH 165 -1.212 -4.704 -5.518 1.00 0.00 +ATOM 495 H2 HOH 165 -2.176 -3.710 -5.905 1.00 0.00 +ATOM 496 O HOH 166 -0.979 4.105 5.515 1.00 0.00 +ATOM 497 H1 HOH 166 -1.509 4.308 6.292 1.00 0.00 +ATOM 498 H2 HOH 166 -0.221 3.585 5.863 1.00 0.00 +ATOM 499 O HOH 167 -2.925 4.250 -7.055 1.00 0.00 +ATOM 500 H1 HOH 167 -2.386 3.828 -7.713 1.00 0.00 +ATOM 501 H2 HOH 167 -2.854 3.619 -6.304 1.00 0.00 +ATOM 502 O HOH 168 -4.193 -1.077 -8.101 1.00 0.00 +ATOM 503 H1 HOH 168 -4.551 -1.839 -8.506 1.00 0.00 +ATOM 504 H2 HOH 168 -4.698 -0.329 -8.425 1.00 0.00 +ATOM 505 O HOH 169 -8.302 -5.937 -5.244 1.00 0.00 +ATOM 506 H1 HOH 169 -8.357 -5.005 -5.460 1.00 0.00 +ATOM 507 H2 HOH 169 -7.765 -5.968 -4.487 1.00 0.00 +ATOM 508 O HOH 170 0.475 2.499 7.103 1.00 0.00 +ATOM 509 H1 HOH 170 0.053 2.668 8.005 1.00 0.00 +ATOM 510 H2 HOH 170 0.928 1.639 7.275 1.00 0.00 +ATOM 511 O HOH 171 0.983 -2.483 6.222 1.00 0.00 +ATOM 512 H1 HOH 171 0.714 -2.387 7.103 1.00 0.00 +ATOM 513 H2 HOH 171 1.073 -3.395 5.953 1.00 0.00 +ATOM 514 O HOH 172 -1.739 6.386 -4.380 1.00 0.00 +ATOM 515 H1 HOH 172 -1.086 7.088 -4.202 1.00 0.00 +ATOM 516 H2 HOH 172 -1.618 5.678 -3.708 1.00 0.00 +ATOM 517 O HOH 173 -8.338 -7.832 7.971 1.00 0.00 +ATOM 518 H1 HOH 173 -8.660 -8.718 7.769 1.00 0.00 +ATOM 519 H2 HOH 173 -9.133 -7.191 7.981 1.00 0.00 +ATOM 520 O HOH 174 3.012 4.410 1.775 1.00 0.00 +ATOM 521 H1 HOH 174 3.088 3.596 2.267 1.00 0.00 +ATOM 522 H2 HOH 174 2.920 5.066 2.466 1.00 0.00 +ATOM 523 O HOH 175 3.835 -2.844 -8.396 1.00 0.00 +ATOM 524 H1 HOH 175 4.123 -2.941 -9.341 1.00 0.00 +ATOM 525 H2 HOH 175 4.550 -3.355 -7.864 1.00 0.00 +ATOM 526 O HOH 176 5.454 1.225 -4.087 1.00 0.00 +ATOM 527 H1 HOH 176 6.075 1.634 -3.481 1.00 0.00 +ATOM 528 H2 HOH 176 4.836 0.886 -3.441 1.00 0.00 +ATOM 529 O HOH 177 1.364 -3.319 1.034 1.00 0.00 +ATOM 530 H1 HOH 177 1.576 -2.519 1.568 1.00 0.00 +ATOM 531 H2 HOH 177 0.786 -3.846 1.612 1.00 0.00 +ATOM 532 O HOH 178 8.425 3.808 -6.918 1.00 0.00 +ATOM 533 H1 HOH 178 9.075 3.928 -7.729 1.00 0.00 +ATOM 534 H2 HOH 178 7.505 3.888 -7.275 1.00 0.00 +ATOM 535 O HOH 179 2.777 -8.590 -5.314 1.00 0.00 +ATOM 536 H1 HOH 179 2.839 -7.702 -5.632 1.00 0.00 +ATOM 537 H2 HOH 179 3.489 -9.124 -5.685 1.00 0.00 +ATOM 538 O HOH 180 2.682 -7.850 6.993 1.00 0.00 +ATOM 539 H1 HOH 180 3.382 -8.376 7.384 1.00 0.00 +ATOM 540 H2 HOH 180 3.009 -6.910 7.029 1.00 0.00 +ATOM 541 O HOH 181 0.959 5.976 8.842 1.00 0.00 +ATOM 542 H1 HOH 181 1.908 5.889 8.681 1.00 0.00 +ATOM 543 H2 HOH 181 0.701 6.300 9.762 1.00 0.00 +ATOM 544 O HOH 182 -3.269 -0.095 2.168 1.00 0.00 +ATOM 545 H1 HOH 182 -3.261 -0.142 3.146 1.00 0.00 +ATOM 546 H2 HOH 182 -2.758 -0.845 1.881 1.00 0.00 +ATOM 547 O HOH 183 -8.343 -5.520 2.186 1.00 0.00 +ATOM 548 H1 HOH 183 -8.240 -5.469 3.127 1.00 0.00 +ATOM 549 H2 HOH 183 -9.326 -5.545 1.936 1.00 0.00 +ATOM 550 O HOH 184 -3.748 2.251 7.121 1.00 0.00 +ATOM 551 H1 HOH 184 -4.751 2.368 7.191 1.00 0.00 +ATOM 552 H2 HOH 184 -3.334 3.091 7.210 1.00 0.00 +ATOM 553 O HOH 185 5.491 -6.805 0.724 1.00 0.00 +ATOM 554 H1 HOH 185 6.053 -6.670 1.517 1.00 0.00 +ATOM 555 H2 HOH 185 5.861 -6.118 0.175 1.00 0.00 +ATOM 556 O HOH 186 -2.313 9.029 -1.341 1.00 0.00 +ATOM 557 H1 HOH 186 -2.862 9.567 -1.983 1.00 0.00 +ATOM 558 H2 HOH 186 -2.931 8.715 -0.682 1.00 0.00 +ATOM 559 O HOH 187 -5.479 0.699 0.492 1.00 0.00 +ATOM 560 H1 HOH 187 -4.847 0.137 0.967 1.00 0.00 +ATOM 561 H2 HOH 187 -5.594 0.350 -0.404 1.00 0.00 +ATOM 562 O HOH 188 -4.084 -6.161 5.301 1.00 0.00 +ATOM 563 H1 HOH 188 -3.506 -6.799 4.940 1.00 0.00 +ATOM 564 H2 HOH 188 -4.630 -6.788 5.863 1.00 0.00 +ATOM 565 O HOH 189 4.659 7.875 -1.282 1.00 0.00 +ATOM 566 H1 HOH 189 5.386 8.309 -0.774 1.00 0.00 +ATOM 567 H2 HOH 189 4.055 7.498 -0.619 1.00 0.00 +ATOM 568 O HOH 190 -0.166 -3.706 -3.657 1.00 0.00 +ATOM 569 H1 HOH 190 -0.908 -4.138 -3.272 1.00 0.00 +ATOM 570 H2 HOH 190 0.514 -4.377 -3.440 1.00 0.00 +ATOM 571 O HOH 191 -5.951 0.171 -2.277 1.00 0.00 +ATOM 572 H1 HOH 191 -5.823 0.714 -3.060 1.00 0.00 +ATOM 573 H2 HOH 191 -6.282 -0.633 -2.620 1.00 0.00 +ATOM 574 O HOH 192 -4.764 -4.232 8.960 1.00 0.00 +ATOM 575 H1 HOH 192 -5.480 -4.134 8.313 1.00 0.00 +ATOM 576 H2 HOH 192 -4.642 -5.206 8.983 1.00 0.00 +ATOM 577 O HOH 193 0.145 -8.934 -0.348 1.00 0.00 +ATOM 578 H1 HOH 193 -0.693 -9.106 -0.806 1.00 0.00 +ATOM 579 H2 HOH 193 0.881 -9.152 -0.962 1.00 0.00 +ATOM 580 O HOH 194 -6.024 6.817 0.677 1.00 0.00 +ATOM 581 H1 HOH 194 -6.335 6.594 -0.147 1.00 0.00 +ATOM 582 H2 HOH 194 -6.795 7.026 1.255 1.00 0.00 +ATOM 583 O HOH 195 -7.976 -4.857 -8.808 1.00 0.00 +ATOM 584 H1 HOH 195 -7.659 -4.428 -9.586 1.00 0.00 +ATOM 585 H2 HOH 195 -8.826 -4.435 -8.650 1.00 0.00 +ATOM 586 O HOH 196 6.091 7.506 -3.794 1.00 0.00 +ATOM 587 H1 HOH 196 6.896 8.024 -3.504 1.00 0.00 +ATOM 588 H2 HOH 196 5.535 7.536 -2.967 1.00 0.00 +ATOM 589 O HOH 197 7.449 5.304 -4.471 1.00 0.00 +ATOM 590 H1 HOH 197 7.018 6.181 -4.365 1.00 0.00 +ATOM 591 H2 HOH 197 8.016 5.286 -5.241 1.00 0.00 +ATOM 592 O HOH 198 -6.900 -5.901 -2.927 1.00 0.00 +ATOM 593 H1 HOH 198 -7.154 -6.838 -2.857 1.00 0.00 +ATOM 594 H2 HOH 198 -5.932 -5.822 -2.739 1.00 0.00 +ATOM 595 O HOH 199 -2.077 -9.026 8.256 1.00 0.00 +ATOM 596 H1 HOH 199 -1.233 -9.035 7.789 1.00 0.00 +ATOM 597 H2 HOH 199 -2.467 -8.111 8.140 1.00 0.00 +ATOM 598 O HOH 200 -5.977 -2.535 3.782 1.00 0.00 +ATOM 599 H1 HOH 200 -5.780 -1.850 4.378 1.00 0.00 +ATOM 600 H2 HOH 200 -6.306 -1.917 3.065 1.00 0.00 +ATOM 601 O HOH 201 2.576 -9.098 -2.268 1.00 0.00 +ATOM 602 H1 HOH 201 3.391 -9.612 -2.195 1.00 0.00 +ATOM 603 H2 HOH 201 2.529 -8.810 -3.194 1.00 0.00 +ATOM 604 O HOH 202 -5.798 4.562 -4.805 1.00 0.00 +ATOM 605 H1 HOH 202 -5.028 4.024 -4.763 1.00 0.00 +ATOM 606 H2 HOH 202 -5.523 5.503 -4.645 1.00 0.00 +ATOM 607 O HOH 203 2.642 3.615 5.573 1.00 0.00 +ATOM 608 H1 HOH 203 1.851 3.465 6.145 1.00 0.00 +ATOM 609 H2 HOH 203 2.533 4.499 5.175 1.00 0.00 +ATOM 610 O HOH 204 8.011 -7.394 -4.619 1.00 0.00 +ATOM 611 H1 HOH 204 8.169 -7.901 -3.820 1.00 0.00 +ATOM 612 H2 HOH 204 8.830 -6.924 -4.810 1.00 0.00 +ATOM 613 O HOH 205 -5.863 0.151 -5.281 1.00 0.00 +ATOM 614 H1 HOH 205 -5.088 0.587 -5.588 1.00 0.00 +ATOM 615 H2 HOH 205 -6.450 0.191 -6.017 1.00 0.00 +ATOM 616 O HOH 206 7.645 -5.999 2.880 1.00 0.00 +ATOM 617 H1 HOH 206 7.086 -5.401 3.352 1.00 0.00 +ATOM 618 H2 HOH 206 7.945 -6.726 3.484 1.00 0.00 +ATOM 619 O HOH 207 -4.127 6.816 -6.252 1.00 0.00 +ATOM 620 H1 HOH 207 -3.484 6.105 -6.419 1.00 0.00 +ATOM 621 H2 HOH 207 -3.581 7.596 -6.033 1.00 0.00 +ATOM 622 O HOH 208 -2.387 0.594 9.139 1.00 0.00 +ATOM 623 H1 HOH 208 -2.910 -0.143 9.526 1.00 0.00 +ATOM 624 H2 HOH 208 -2.860 1.041 8.365 1.00 0.00 +ATOM 625 O HOH 209 6.291 -6.637 -8.831 1.00 0.00 +ATOM 626 H1 HOH 209 5.331 -6.682 -8.839 1.00 0.00 +ATOM 627 H2 HOH 209 6.669 -7.204 -8.167 1.00 0.00 +ATOM 628 O HOH 210 2.510 -8.884 2.290 1.00 0.00 +ATOM 629 H1 HOH 210 2.430 -8.169 1.697 1.00 0.00 +ATOM 630 H2 HOH 210 3.446 -8.960 2.484 1.00 0.00 +ATOM 631 O HOH 211 -9.142 8.039 7.883 1.00 0.00 +ATOM 632 H1 HOH 211 -8.383 7.421 7.829 1.00 0.00 +ATOM 633 H2 HOH 211 -9.916 7.561 8.297 1.00 0.00 +ATOM 634 O HOH 212 7.971 -3.288 7.179 1.00 0.00 +ATOM 635 H1 HOH 212 8.561 -2.572 7.494 1.00 0.00 +ATOM 636 H2 HOH 212 7.985 -3.225 6.216 1.00 0.00 +ATOM 637 O HOH 213 7.974 -6.006 7.682 1.00 0.00 +ATOM 638 H1 HOH 213 8.211 -5.090 7.590 1.00 0.00 +ATOM 639 H2 HOH 213 7.297 -6.051 8.386 1.00 0.00 +ATOM 640 O HOH 214 -1.174 -5.931 7.038 1.00 0.00 +ATOM 641 H1 HOH 214 -1.529 -6.552 6.343 1.00 0.00 +ATOM 642 H2 HOH 214 -1.604 -5.078 6.850 1.00 0.00 +ATOM 643 O HOH 215 5.857 3.613 3.066 1.00 0.00 +ATOM 644 H1 HOH 215 5.145 4.238 2.616 1.00 0.00 +ATOM 645 H2 HOH 215 5.360 3.257 3.827 1.00 0.00 +ATOM 646 O HOH 216 -7.511 3.594 2.437 1.00 0.00 +ATOM 647 H1 HOH 216 -8.194 4.191 2.727 1.00 0.00 +ATOM 648 H2 HOH 216 -7.832 3.254 1.617 1.00 0.00 +TER +ENDMDL diff --git a/test/files/rpmd_files/h2o_small.pdb b/test/files/rpmd_files/h2o_small.pdb new file mode 100755 index 000000000..63cf7e659 --- /dev/null +++ b/test/files/rpmd_files/h2o_small.pdb @@ -0,0 +1,49 @@ +CRYST1 18.640 18.640 18.640 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 O HOH 1 8.039 5.868 0.493 1.00 0.00 +ATOM 2 H1 HOH 1 7.581 5.023 0.404 1.00 0.00 +ATOM 3 H2 HOH 1 8.287 6.062 -0.397 1.00 0.00 +ATOM 4 O HOH 2 0.115 -8.877 6.446 1.00 0.00 +ATOM 5 H1 HOH 2 0.959 -8.446 6.405 1.00 0.00 +ATOM 6 H2 HOH 2 0.247 -9.794 6.138 1.00 0.00 +ATOM 7 O HOH 3 -6.576 -0.253 8.105 1.00 0.00 +ATOM 8 H1 HOH 3 -6.646 0.690 7.896 1.00 0.00 +ATOM 9 H2 HOH 3 -6.685 -0.401 9.104 1.00 0.00 +ATOM 10 O HOH 4 6.583 0.855 -6.669 1.00 0.00 +ATOM 11 H1 HOH 4 6.260 0.887 -5.765 1.00 0.00 +ATOM 12 H2 HOH 4 6.169 0.053 -7.054 1.00 0.00 +ATOM 13 O HOH 5 5.495 6.436 1.842 1.00 0.00 +ATOM 14 H1 HOH 5 4.774 6.561 1.208 1.00 0.00 +ATOM 15 H2 HOH 5 6.254 6.349 1.235 1.00 0.00 +ATOM 16 O HOH 6 -4.665 -8.502 -2.653 1.00 0.00 +ATOM 17 H1 HOH 6 -4.505 -8.388 -3.607 1.00 0.00 +ATOM 18 H2 HOH 6 -5.565 -8.751 -2.596 1.00 0.00 +ATOM 19 O HOH 7 -7.755 -4.661 4.905 1.00 0.00 +ATOM 20 H1 HOH 7 -7.358 -5.440 5.311 1.00 0.00 +ATOM 21 H2 HOH 7 -7.076 -4.177 4.404 1.00 0.00 +ATOM 22 O HOH 8 -0.282 7.487 -7.686 1.00 0.00 +ATOM 23 H1 HOH 8 -0.794 7.446 -6.826 1.00 0.00 +ATOM 24 H2 HOH 8 0.170 8.381 -7.637 1.00 0.00 +ATOM 25 O HOH 9 -3.711 -2.262 -1.917 1.00 0.00 +ATOM 26 H1 HOH 9 -4.424 -2.426 -2.472 1.00 0.00 +ATOM 27 H2 HOH 9 -4.023 -2.211 -0.972 1.00 0.00 +ATOM 28 O HOH 10 -5.812 -5.616 0.835 1.00 0.00 +ATOM 29 H1 HOH 10 -6.676 -5.712 1.297 1.00 0.00 +ATOM 30 H2 HOH 10 -5.143 -5.532 1.560 1.00 0.00 +ATOM 31 O HOH 11 8.528 5.000 3.444 1.00 0.00 +ATOM 32 H1 HOH 11 8.866 4.760 4.341 1.00 0.00 +ATOM 33 H2 HOH 11 7.683 4.540 3.378 1.00 0.00 +ATOM 34 O HOH 12 0.063 3.962 -6.445 1.00 0.00 +ATOM 35 H1 HOH 12 -0.645 4.454 -6.001 1.00 0.00 +ATOM 36 H2 HOH 12 0.070 3.123 -5.989 1.00 0.00 +ATOM 37 O HOH 13 0.169 6.582 6.098 1.00 0.00 +ATOM 38 H1 HOH 13 0.291 6.371 7.040 1.00 0.00 +ATOM 39 H2 HOH 13 -0.396 5.942 5.671 1.00 0.00 +ATOM 40 O HOH 14 3.739 6.291 8.132 1.00 0.00 +ATOM 41 H1 HOH 14 4.150 6.101 9.011 1.00 0.00 +ATOM 42 H2 HOH 14 4.395 5.921 7.527 1.00 0.00 +ATOM 43 O HOH 15 3.250 4.562 -2.564 1.00 0.00 +ATOM 44 H1 HOH 15 3.743 4.531 -3.375 1.00 0.00 +ATOM 45 H2 HOH 15 2.699 5.379 -2.486 1.00 0.00 +TER +ENDMDL diff --git a/test/files/rpmd_files/liquid.pdb b/test/files/rpmd_files/liquid.pdb new file mode 100755 index 000000000..153b01203 --- /dev/null +++ b/test/files/rpmd_files/liquid.pdb @@ -0,0 +1,654 @@ +TITLE Generated by filecnv.py : Water Cubic Box (18.643 Ang, 216 AMOEBA) +REMARK THIS IS A SIMULATION BOX +CRYST1 18.640 18.640 18.640 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 O HOH 1 8.039 5.868 0.493 1.00 0.00 +ATOM 2 H1 HOH 1 7.581 5.023 0.404 1.00 0.00 +ATOM 3 H2 HOH 1 8.287 6.062 -0.397 1.00 0.00 +ATOM 4 O HOH 2 0.115 -8.877 6.446 1.00 0.00 +ATOM 5 H1 HOH 2 0.959 -8.446 6.405 1.00 0.00 +ATOM 6 H2 HOH 2 0.247 -9.794 6.138 1.00 0.00 +ATOM 7 O HOH 3 -6.576 -0.253 8.105 1.00 0.00 +ATOM 8 H1 HOH 3 -6.646 0.690 7.896 1.00 0.00 +ATOM 9 H2 HOH 3 -6.685 -0.401 9.104 1.00 0.00 +ATOM 10 O HOH 4 6.583 0.855 -6.669 1.00 0.00 +ATOM 11 H1 HOH 4 6.260 0.887 -5.765 1.00 0.00 +ATOM 12 H2 HOH 4 6.169 0.053 -7.054 1.00 0.00 +ATOM 13 O HOH 5 5.495 6.436 1.842 1.00 0.00 +ATOM 14 H1 HOH 5 4.774 6.561 1.208 1.00 0.00 +ATOM 15 H2 HOH 5 6.254 6.349 1.235 1.00 0.00 +ATOM 16 O HOH 6 -4.665 -8.502 -2.653 1.00 0.00 +ATOM 17 H1 HOH 6 -4.505 -8.388 -3.607 1.00 0.00 +ATOM 18 H2 HOH 6 -5.565 -8.751 -2.596 1.00 0.00 +ATOM 19 O HOH 7 -7.755 -4.661 4.905 1.00 0.00 +ATOM 20 H1 HOH 7 -7.358 -5.440 5.311 1.00 0.00 +ATOM 21 H2 HOH 7 -7.076 -4.177 4.404 1.00 0.00 +ATOM 22 O HOH 8 -0.282 7.487 -7.686 1.00 0.00 +ATOM 23 H1 HOH 8 -0.794 7.446 -6.826 1.00 0.00 +ATOM 24 H2 HOH 8 0.170 8.381 -7.637 1.00 0.00 +ATOM 25 O HOH 9 -3.711 -2.262 -1.917 1.00 0.00 +ATOM 26 H1 HOH 9 -4.424 -2.426 -2.472 1.00 0.00 +ATOM 27 H2 HOH 9 -4.023 -2.211 -0.972 1.00 0.00 +ATOM 28 O HOH 10 -5.812 -5.616 0.835 1.00 0.00 +ATOM 29 H1 HOH 10 -6.676 -5.712 1.297 1.00 0.00 +ATOM 30 H2 HOH 10 -5.143 -5.532 1.560 1.00 0.00 +ATOM 31 O HOH 11 8.528 5.000 3.444 1.00 0.00 +ATOM 32 H1 HOH 11 8.866 4.760 4.341 1.00 0.00 +ATOM 33 H2 HOH 11 7.683 4.540 3.378 1.00 0.00 +ATOM 34 O HOH 12 0.063 3.962 -6.445 1.00 0.00 +ATOM 35 H1 HOH 12 -0.645 4.454 -6.001 1.00 0.00 +ATOM 36 H2 HOH 12 0.070 3.123 -5.989 1.00 0.00 +ATOM 37 O HOH 13 0.169 6.582 6.098 1.00 0.00 +ATOM 38 H1 HOH 13 0.291 6.371 7.040 1.00 0.00 +ATOM 39 H2 HOH 13 -0.396 5.942 5.671 1.00 0.00 +ATOM 40 O HOH 14 3.739 6.291 8.132 1.00 0.00 +ATOM 41 H1 HOH 14 4.150 6.101 9.011 1.00 0.00 +ATOM 42 H2 HOH 14 4.395 5.921 7.527 1.00 0.00 +ATOM 43 O HOH 15 3.250 4.562 -2.564 1.00 0.00 +ATOM 44 H1 HOH 15 3.743 4.531 -3.375 1.00 0.00 +ATOM 45 H2 HOH 15 2.699 5.379 -2.486 1.00 0.00 +ATOM 46 O HOH 16 5.618 5.202 6.376 1.00 0.00 +ATOM 47 H1 HOH 16 5.619 5.614 5.531 1.00 0.00 +ATOM 48 H2 HOH 16 5.490 4.269 6.211 1.00 0.00 +ATOM 49 O HOH 17 -8.775 6.941 -6.178 1.00 0.00 +ATOM 50 H1 HOH 17 -8.218 7.319 -5.471 1.00 0.00 +ATOM 51 H2 HOH 17 -9.036 7.737 -6.649 1.00 0.00 +ATOM 52 O HOH 18 -6.941 2.249 7.194 1.00 0.00 +ATOM 53 H1 HOH 18 -7.367 2.209 6.349 1.00 0.00 +ATOM 54 H2 HOH 18 -7.415 2.897 7.720 1.00 0.00 +ATOM 55 O HOH 19 4.829 -0.184 3.152 1.00 0.00 +ATOM 56 H1 HOH 19 5.557 0.243 2.724 1.00 0.00 +ATOM 57 H2 HOH 19 4.135 0.501 3.237 1.00 0.00 +ATOM 58 O HOH 20 -2.202 -3.107 9.171 1.00 0.00 +ATOM 59 H1 HOH 20 -2.320 -4.072 9.247 1.00 0.00 +ATOM 60 H2 HOH 20 -2.802 -2.935 8.421 1.00 0.00 +ATOM 61 O HOH 21 1.689 6.673 -2.435 1.00 0.00 +ATOM 62 H1 HOH 21 1.972 7.519 -2.054 1.00 0.00 +ATOM 63 H2 HOH 21 0.874 6.423 -1.954 1.00 0.00 +ATOM 64 O HOH 22 -9.080 -6.244 -0.882 1.00 0.00 +ATOM 65 H1 HOH 22 -8.673 -7.043 -0.480 1.00 0.00 +ATOM 66 H2 HOH 22 -8.364 -5.814 -1.383 1.00 0.00 +ATOM 67 O HOH 23 -8.657 -8.654 0.563 1.00 0.00 +ATOM 68 H1 HOH 23 -8.178 -9.465 0.842 1.00 0.00 +ATOM 69 H2 HOH 23 -9.453 -8.686 1.056 1.00 0.00 +ATOM 70 O HOH 24 -5.772 -2.632 -4.588 1.00 0.00 +ATOM 71 H1 HOH 24 -5.457 -3.169 -5.272 1.00 0.00 +ATOM 72 H2 HOH 24 -5.550 -1.707 -4.739 1.00 0.00 +ATOM 73 O HOH 25 7.237 -8.468 -6.950 1.00 0.00 +ATOM 74 H1 HOH 25 7.990 -8.965 -7.276 1.00 0.00 +ATOM 75 H2 HOH 25 7.508 -8.173 -6.060 1.00 0.00 +ATOM 76 O HOH 26 -2.377 -6.252 1.292 1.00 0.00 +ATOM 77 H1 HOH 26 -1.831 -6.216 0.487 1.00 0.00 +ATOM 78 H2 HOH 26 -2.393 -5.371 1.645 1.00 0.00 +ATOM 79 O HOH 27 0.833 -5.019 5.432 1.00 0.00 +ATOM 80 H1 HOH 27 1.092 -5.764 4.863 1.00 0.00 +ATOM 81 H2 HOH 27 0.148 -5.508 5.955 1.00 0.00 +ATOM 82 O HOH 28 7.425 -2.742 0.838 1.00 0.00 +ATOM 83 H1 HOH 28 6.867 -2.455 1.621 1.00 0.00 +ATOM 84 H2 HOH 28 7.152 -3.642 0.725 1.00 0.00 +ATOM 85 O HOH 29 -0.251 8.631 2.286 1.00 0.00 +ATOM 86 H1 HOH 29 0.096 9.072 1.496 1.00 0.00 +ATOM 87 H2 HOH 29 0.451 8.716 2.905 1.00 0.00 +ATOM 88 O HOH 30 4.778 9.024 8.252 1.00 0.00 +ATOM 89 H1 HOH 30 4.396 8.079 8.249 1.00 0.00 +ATOM 90 H2 HOH 30 4.683 9.287 9.179 1.00 0.00 +ATOM 91 O HOH 31 8.220 9.015 -2.508 1.00 0.00 +ATOM 92 H1 HOH 31 8.519 8.140 -2.217 1.00 0.00 +ATOM 93 H2 HOH 31 7.640 9.201 -1.814 1.00 0.00 +ATOM 94 O HOH 32 -7.944 1.760 4.644 1.00 0.00 +ATOM 95 H1 HOH 32 -7.921 2.353 3.866 1.00 0.00 +ATOM 96 H2 HOH 32 -8.706 1.129 4.460 1.00 0.00 +ATOM 97 O HOH 33 3.243 3.821 -8.247 1.00 0.00 +ATOM 98 H1 HOH 33 2.832 4.291 -7.488 1.00 0.00 +ATOM 99 H2 HOH 33 2.768 2.984 -8.262 1.00 0.00 +ATOM 100 O HOH 34 7.558 -8.962 2.368 1.00 0.00 +ATOM 101 H1 HOH 34 6.660 -8.703 2.710 1.00 0.00 +ATOM 102 H2 HOH 34 8.154 -9.119 3.115 1.00 0.00 +ATOM 103 O HOH 35 -8.425 3.501 -4.439 1.00 0.00 +ATOM 104 H1 HOH 35 -7.569 3.951 -4.471 1.00 0.00 +ATOM 105 H2 HOH 35 -8.698 3.546 -5.370 1.00 0.00 +ATOM 106 O HOH 36 3.884 -4.850 6.532 1.00 0.00 +ATOM 107 H1 HOH 36 4.124 -4.040 7.026 1.00 0.00 +ATOM 108 H2 HOH 36 3.006 -4.640 6.051 1.00 0.00 +ATOM 109 O HOH 37 6.206 -5.083 4.954 1.00 0.00 +ATOM 110 H1 HOH 37 6.896 -5.351 5.633 1.00 0.00 +ATOM 111 H2 HOH 37 5.366 -5.112 5.464 1.00 0.00 +ATOM 112 O HOH 38 7.035 -5.175 -0.739 1.00 0.00 +ATOM 113 H1 HOH 38 7.853 -5.654 -0.959 1.00 0.00 +ATOM 114 H2 HOH 38 6.781 -4.792 -1.619 1.00 0.00 +ATOM 115 O HOH 39 -4.412 -4.775 3.088 1.00 0.00 +ATOM 116 H1 HOH 39 -5.065 -4.108 3.116 1.00 0.00 +ATOM 117 H2 HOH 39 -4.659 -5.257 3.876 1.00 0.00 +ATOM 118 O HOH 40 -9.194 -0.001 -2.536 1.00 0.00 +ATOM 119 H1 HOH 40 -8.589 -0.704 -2.223 1.00 0.00 +ATOM 120 H2 HOH 40 -8.744 0.832 -2.345 1.00 0.00 +ATOM 121 O HOH 41 5.087 2.357 5.594 1.00 0.00 +ATOM 122 H1 HOH 41 4.145 2.609 5.868 1.00 0.00 +ATOM 123 H2 HOH 41 5.185 1.494 5.856 1.00 0.00 +ATOM 124 O HOH 42 -4.683 -6.147 -1.679 1.00 0.00 +ATOM 125 H1 HOH 42 -4.869 -5.961 -0.746 1.00 0.00 +ATOM 126 H2 HOH 42 -4.916 -7.050 -1.813 1.00 0.00 +ATOM 127 O HOH 43 -3.179 -0.054 -3.640 1.00 0.00 +ATOM 128 H1 HOH 43 -2.225 -0.245 -3.524 1.00 0.00 +ATOM 129 H2 HOH 43 -3.604 -0.351 -2.841 1.00 0.00 +ATOM 130 O HOH 44 1.046 2.676 -2.268 1.00 0.00 +ATOM 131 H1 HOH 44 1.843 3.245 -2.357 1.00 0.00 +ATOM 132 H2 HOH 44 1.057 2.363 -1.383 1.00 0.00 +ATOM 133 O HOH 45 -1.412 4.165 -2.732 1.00 0.00 +ATOM 134 H1 HOH 45 -0.521 3.698 -2.666 1.00 0.00 +ATOM 135 H2 HOH 45 -1.383 4.769 -1.944 1.00 0.00 +ATOM 136 O HOH 46 -7.660 -2.122 -1.952 1.00 0.00 +ATOM 137 H1 HOH 46 -8.019 -2.839 -1.356 1.00 0.00 +ATOM 138 H2 HOH 46 -7.442 -2.604 -2.817 1.00 0.00 +ATOM 139 O HOH 47 -1.360 1.967 2.035 1.00 0.00 +ATOM 140 H1 HOH 47 -1.620 2.869 2.312 1.00 0.00 +ATOM 141 H2 HOH 47 -2.179 1.451 1.920 1.00 0.00 +ATOM 142 O HOH 48 6.290 -4.230 -7.656 1.00 0.00 +ATOM 143 H1 HOH 48 6.233 -4.447 -6.717 1.00 0.00 +ATOM 144 H2 HOH 48 6.335 -5.070 -8.050 1.00 0.00 +ATOM 145 O HOH 49 9.159 -0.398 3.519 1.00 0.00 +ATOM 146 H1 HOH 49 9.889 -0.447 2.916 1.00 0.00 +ATOM 147 H2 HOH 49 8.413 -0.023 2.971 1.00 0.00 +ATOM 148 O HOH 50 4.847 -0.826 6.008 1.00 0.00 +ATOM 149 H1 HOH 50 3.902 -0.629 6.020 1.00 0.00 +ATOM 150 H2 HOH 50 5.056 -0.799 5.078 1.00 0.00 +ATOM 151 O HOH 51 -7.285 -3.465 7.597 1.00 0.00 +ATOM 152 H1 HOH 51 -7.607 -3.697 6.732 1.00 0.00 +ATOM 153 H2 HOH 51 -7.133 -2.492 7.565 1.00 0.00 +ATOM 154 O HOH 52 -3.090 -3.803 6.552 1.00 0.00 +ATOM 155 H1 HOH 52 -3.502 -4.557 6.104 1.00 0.00 +ATOM 156 H2 HOH 52 -2.848 -3.218 5.793 1.00 0.00 +ATOM 157 O HOH 53 -0.628 -0.643 -0.688 1.00 0.00 +ATOM 158 H1 HOH 53 -0.750 0.199 -0.182 1.00 0.00 +ATOM 159 H2 HOH 53 0.325 -0.889 -0.564 1.00 0.00 +ATOM 160 O HOH 54 1.167 -6.679 1.145 1.00 0.00 +ATOM 161 H1 HOH 54 0.652 -7.308 0.653 1.00 0.00 +ATOM 162 H2 HOH 54 1.613 -6.178 0.472 1.00 0.00 +ATOM 163 O HOH 55 0.886 -7.185 3.758 1.00 0.00 +ATOM 164 H1 HOH 55 1.236 -8.069 3.709 1.00 0.00 +ATOM 165 H2 HOH 55 0.920 -6.831 2.841 1.00 0.00 +ATOM 166 O HOH 56 2.135 0.084 6.041 1.00 0.00 +ATOM 167 H1 HOH 56 1.885 0.433 5.160 1.00 0.00 +ATOM 168 H2 HOH 56 1.679 -0.767 6.079 1.00 0.00 +ATOM 169 O HOH 57 0.184 0.302 8.421 1.00 0.00 +ATOM 170 H1 HOH 57 -0.716 0.418 8.707 1.00 0.00 +ATOM 171 H2 HOH 57 0.445 -0.630 8.637 1.00 0.00 +ATOM 172 O HOH 58 -3.149 -1.997 -5.795 1.00 0.00 +ATOM 173 H1 HOH 58 -3.232 -1.461 -5.013 1.00 0.00 +ATOM 174 H2 HOH 58 -3.477 -1.481 -6.557 1.00 0.00 +ATOM 175 O HOH 59 2.201 -0.482 -6.617 1.00 0.00 +ATOM 176 H1 HOH 59 1.368 -0.946 -6.453 1.00 0.00 +ATOM 177 H2 HOH 59 2.705 -1.216 -6.954 1.00 0.00 +ATOM 178 O HOH 60 -1.572 -2.002 4.844 1.00 0.00 +ATOM 179 H1 HOH 60 -0.747 -2.095 5.356 1.00 0.00 +ATOM 180 H2 HOH 60 -1.852 -1.078 5.002 1.00 0.00 +ATOM 181 O HOH 61 5.400 6.380 -8.004 1.00 0.00 +ATOM 182 H1 HOH 61 5.037 7.155 -7.526 1.00 0.00 +ATOM 183 H2 HOH 61 5.148 5.594 -7.490 1.00 0.00 +ATOM 184 O HOH 62 -6.338 5.728 -1.743 1.00 0.00 +ATOM 185 H1 HOH 62 -6.067 4.771 -1.768 1.00 0.00 +ATOM 186 H2 HOH 62 -5.664 6.129 -2.295 1.00 0.00 +ATOM 187 O HOH 63 -2.100 -2.775 0.706 1.00 0.00 +ATOM 188 H1 HOH 63 -1.406 -3.020 1.364 1.00 0.00 +ATOM 189 H2 HOH 63 -1.688 -2.182 0.070 1.00 0.00 +ATOM 190 O HOH 64 -0.008 5.633 1.418 1.00 0.00 +ATOM 191 H1 HOH 64 -0.737 5.003 1.551 1.00 0.00 +ATOM 192 H2 HOH 64 -0.256 6.473 1.771 1.00 0.00 +ATOM 193 O HOH 65 3.960 -1.908 -1.971 1.00 0.00 +ATOM 194 H1 HOH 65 4.389 -1.569 -1.158 1.00 0.00 +ATOM 195 H2 HOH 65 3.764 -1.183 -2.532 1.00 0.00 +ATOM 196 O HOH 66 0.396 -2.409 8.942 1.00 0.00 +ATOM 197 H1 HOH 66 -0.496 -2.716 8.996 1.00 0.00 +ATOM 198 H2 HOH 66 0.843 -2.715 9.772 1.00 0.00 +ATOM 199 O HOH 67 -5.904 -3.598 -7.198 1.00 0.00 +ATOM 200 H1 HOH 67 -5.391 -4.021 -7.836 1.00 0.00 +ATOM 201 H2 HOH 67 -6.856 -3.905 -7.407 1.00 0.00 +ATOM 202 O HOH 68 4.776 3.286 -0.543 1.00 0.00 +ATOM 203 H1 HOH 68 4.503 3.668 -1.420 1.00 0.00 +ATOM 204 H2 HOH 68 4.308 3.804 0.151 1.00 0.00 +ATOM 205 O HOH 69 1.810 1.667 -8.491 1.00 0.00 +ATOM 206 H1 HOH 69 1.048 1.572 -9.074 1.00 0.00 +ATOM 207 H2 HOH 69 1.737 0.971 -7.784 1.00 0.00 +ATOM 208 O HOH 70 -6.984 8.521 4.996 1.00 0.00 +ATOM 209 H1 HOH 70 -6.319 9.034 4.547 1.00 0.00 +ATOM 210 H2 HOH 70 -6.786 7.567 5.127 1.00 0.00 +ATOM 211 O HOH 71 8.036 -7.667 5.624 1.00 0.00 +ATOM 212 H1 HOH 71 8.944 -7.942 5.438 1.00 0.00 +ATOM 213 H2 HOH 71 8.006 -7.115 6.374 1.00 0.00 +ATOM 214 O HOH 72 -2.369 4.402 2.749 1.00 0.00 +ATOM 215 H1 HOH 72 -2.101 4.193 3.659 1.00 0.00 +ATOM 216 H2 HOH 72 -3.291 4.630 2.773 1.00 0.00 +ATOM 217 O HOH 73 7.332 0.910 8.635 1.00 0.00 +ATOM 218 H1 HOH 73 6.493 0.534 8.784 1.00 0.00 +ATOM 219 H2 HOH 73 7.141 1.869 8.632 1.00 0.00 +ATOM 220 O HOH 74 0.369 1.474 4.008 1.00 0.00 +ATOM 221 H1 HOH 74 -0.105 1.445 4.853 1.00 0.00 +ATOM 222 H2 HOH 74 -0.369 1.533 3.336 1.00 0.00 +ATOM 223 O HOH 75 5.767 -9.208 5.731 1.00 0.00 +ATOM 224 H1 HOH 75 5.445 -9.395 6.580 1.00 0.00 +ATOM 225 H2 HOH 75 6.702 -8.805 5.685 1.00 0.00 +ATOM 226 O HOH 76 4.162 -2.372 0.781 1.00 0.00 +ATOM 227 H1 HOH 76 4.495 -2.247 1.647 1.00 0.00 +ATOM 228 H2 HOH 76 3.609 -3.133 0.711 1.00 0.00 +ATOM 229 O HOH 77 -1.983 -6.868 -7.665 1.00 0.00 +ATOM 230 H1 HOH 77 -1.149 -6.836 -8.203 1.00 0.00 +ATOM 231 H2 HOH 77 -2.094 -5.962 -7.318 1.00 0.00 +ATOM 232 O HOH 78 -4.374 -7.889 1.779 1.00 0.00 +ATOM 233 H1 HOH 78 -3.642 -7.300 1.538 1.00 0.00 +ATOM 234 H2 HOH 78 -5.071 -7.407 1.392 1.00 0.00 +ATOM 235 O HOH 79 5.161 6.852 4.554 1.00 0.00 +ATOM 236 H1 HOH 79 5.392 7.675 4.897 1.00 0.00 +ATOM 237 H2 HOH 79 5.444 6.815 3.631 1.00 0.00 +ATOM 238 O HOH 80 -9.138 9.041 -8.058 1.00 0.00 +ATOM 239 H1 HOH 80 -8.630 9.855 -7.946 1.00 0.00 +ATOM 240 H2 HOH 80 -9.127 8.772 -9.011 1.00 0.00 +ATOM 241 O HOH 81 -5.687 -0.393 5.354 1.00 0.00 +ATOM 242 H1 HOH 81 -6.067 0.366 4.992 1.00 0.00 +ATOM 243 H2 HOH 81 -5.831 -0.447 6.338 1.00 0.00 +ATOM 244 O HOH 82 1.031 2.281 0.575 1.00 0.00 +ATOM 245 H1 HOH 82 0.182 2.216 1.029 1.00 0.00 +ATOM 246 H2 HOH 82 1.469 3.073 0.944 1.00 0.00 +ATOM 247 O HOH 83 -5.344 -9.069 -7.701 1.00 0.00 +ATOM 248 H1 HOH 83 -6.076 -8.559 -8.046 1.00 0.00 +ATOM 249 H2 HOH 83 -5.531 -9.974 -8.022 1.00 0.00 +ATOM 250 O HOH 84 1.744 -4.694 -7.741 1.00 0.00 +ATOM 251 H1 HOH 84 1.332 -4.686 -6.836 1.00 0.00 +ATOM 252 H2 HOH 84 2.349 -3.997 -7.787 1.00 0.00 +ATOM 253 O HOH 85 5.038 8.639 -6.175 1.00 0.00 +ATOM 254 H1 HOH 85 5.785 9.177 -6.374 1.00 0.00 +ATOM 255 H2 HOH 85 5.210 8.228 -5.345 1.00 0.00 +ATOM 256 O HOH 86 -0.023 8.844 -3.570 1.00 0.00 +ATOM 257 H1 HOH 86 -0.459 9.203 -4.426 1.00 0.00 +ATOM 258 H2 HOH 86 0.776 8.381 -3.782 1.00 0.00 +ATOM 259 O HOH 87 -1.668 -9.035 -5.632 1.00 0.00 +ATOM 260 H1 HOH 87 -1.508 -8.745 -6.515 1.00 0.00 +ATOM 261 H2 HOH 87 -2.505 -8.575 -5.447 1.00 0.00 +ATOM 262 O HOH 88 -1.025 -4.139 2.924 1.00 0.00 +ATOM 263 H1 HOH 88 -1.638 -3.581 3.380 1.00 0.00 +ATOM 264 H2 HOH 88 -0.344 -4.419 3.603 1.00 0.00 +ATOM 265 O HOH 89 6.772 -9.275 -0.062 1.00 0.00 +ATOM 266 H1 HOH 89 6.321 -8.407 0.016 1.00 0.00 +ATOM 267 H2 HOH 89 7.220 -9.351 0.768 1.00 0.00 +ATOM 268 O HOH 90 -5.260 5.074 2.814 1.00 0.00 +ATOM 269 H1 HOH 90 -5.317 5.651 2.001 1.00 0.00 +ATOM 270 H2 HOH 90 -5.953 4.419 2.667 1.00 0.00 +ATOM 271 O HOH 91 0.439 -7.109 -3.006 1.00 0.00 +ATOM 272 H1 HOH 91 0.122 -6.760 -2.168 1.00 0.00 +ATOM 273 H2 HOH 91 0.300 -8.047 -3.005 1.00 0.00 +ATOM 274 O HOH 92 4.754 0.068 -8.893 1.00 0.00 +ATOM 275 H1 HOH 92 4.497 -0.819 -8.504 1.00 0.00 +ATOM 276 H2 HOH 92 3.924 0.546 -9.098 1.00 0.00 +ATOM 277 O HOH 93 8.453 -3.238 4.470 1.00 0.00 +ATOM 278 H1 HOH 93 8.534 -2.386 4.151 1.00 0.00 +ATOM 279 H2 HOH 93 9.380 -3.622 4.525 1.00 0.00 +ATOM 280 O HOH 94 -8.562 -3.354 -5.396 1.00 0.00 +ATOM 281 H1 HOH 94 -8.983 -3.218 -6.264 1.00 0.00 +ATOM 282 H2 HOH 94 -7.657 -3.008 -5.367 1.00 0.00 +ATOM 283 O HOH 95 -4.087 -7.007 9.259 1.00 0.00 +ATOM 284 H1 HOH 95 -4.504 -7.764 9.701 1.00 0.00 +ATOM 285 H2 HOH 95 -3.209 -6.941 9.653 1.00 0.00 +ATOM 286 O HOH 96 -2.961 2.902 -4.614 1.00 0.00 +ATOM 287 H1 HOH 96 -3.009 1.975 -4.316 1.00 0.00 +ATOM 288 H2 HOH 96 -2.450 3.376 -3.907 1.00 0.00 +ATOM 289 O HOH 97 -8.496 -3.305 0.422 1.00 0.00 +ATOM 290 H1 HOH 97 -8.208 -3.909 1.155 1.00 0.00 +ATOM 291 H2 HOH 97 -9.382 -3.162 0.529 1.00 0.00 +ATOM 292 O HOH 98 -8.646 7.535 1.955 1.00 0.00 +ATOM 293 H1 HOH 98 -9.207 6.758 1.900 1.00 0.00 +ATOM 294 H2 HOH 98 -8.931 7.852 2.808 1.00 0.00 +ATOM 295 O HOH 99 5.325 0.684 -1.143 1.00 0.00 +ATOM 296 H1 HOH 99 6.163 0.574 -0.698 1.00 0.00 +ATOM 297 H2 HOH 99 4.928 1.523 -0.792 1.00 0.00 +ATOM 298 O HOH 100 -0.302 3.603 -9.202 1.00 0.00 +ATOM 299 H1 HOH 100 0.254 4.336 -9.458 1.00 0.00 +ATOM 300 H2 HOH 100 -0.128 3.520 -8.233 1.00 0.00 +ATOM 301 O HOH 101 -7.609 -7.414 -7.642 1.00 0.00 +ATOM 302 H1 HOH 101 -7.583 -6.832 -8.402 1.00 0.00 +ATOM 303 H2 HOH 101 -7.817 -6.856 -6.873 1.00 0.00 +ATOM 304 O HOH 102 -7.162 -0.866 -7.830 1.00 0.00 +ATOM 305 H1 HOH 102 -6.916 -1.664 -7.366 1.00 0.00 +ATOM 306 H2 HOH 102 -8.117 -0.865 -7.738 1.00 0.00 +ATOM 307 O HOH 103 8.628 -2.873 -7.501 1.00 0.00 +ATOM 308 H1 HOH 103 8.430 -2.014 -7.969 1.00 0.00 +ATOM 309 H2 HOH 103 7.755 -3.342 -7.575 1.00 0.00 +ATOM 310 O HOH 104 0.296 -6.725 -9.137 1.00 0.00 +ATOM 311 H1 HOH 104 0.011 -6.271 -9.953 1.00 0.00 +ATOM 312 H2 HOH 104 0.802 -5.981 -8.711 1.00 0.00 +ATOM 313 O HOH 105 -2.283 4.666 7.799 1.00 0.00 +ATOM 314 H1 HOH 105 -2.473 5.640 7.876 1.00 0.00 +ATOM 315 H2 HOH 105 -1.790 4.332 8.562 1.00 0.00 +ATOM 316 O HOH 106 -5.132 -2.648 0.721 1.00 0.00 +ATOM 317 H1 HOH 106 -4.418 -2.848 1.417 1.00 0.00 +ATOM 318 H2 HOH 106 -5.583 -3.451 0.568 1.00 0.00 +ATOM 319 O HOH 107 3.597 -7.110 -8.571 1.00 0.00 +ATOM 320 H1 HOH 107 3.557 -6.612 -7.707 1.00 0.00 +ATOM 321 H2 HOH 107 2.931 -6.774 -9.116 1.00 0.00 +ATOM 322 O HOH 108 -8.608 -8.319 3.526 1.00 0.00 +ATOM 323 H1 HOH 108 -7.992 -8.997 3.888 1.00 0.00 +ATOM 324 H2 HOH 108 -8.438 -8.243 2.566 1.00 0.00 +ATOM 325 O HOH 109 -6.941 8.524 -4.898 1.00 0.00 +ATOM 326 H1 HOH 109 -6.037 8.201 -4.795 1.00 0.00 +ATOM 327 H2 HOH 109 -6.826 9.016 -5.706 1.00 0.00 +ATOM 328 O HOH 110 -8.618 2.117 0.328 1.00 0.00 +ATOM 329 H1 HOH 110 -9.507 2.587 0.268 1.00 0.00 +ATOM 330 H2 HOH 110 -8.802 1.370 0.915 1.00 0.00 +ATOM 331 O HOH 111 -6.703 -7.096 5.720 1.00 0.00 +ATOM 332 H1 HOH 111 -6.345 -7.797 5.144 1.00 0.00 +ATOM 333 H2 HOH 111 -7.115 -7.623 6.408 1.00 0.00 +ATOM 334 O HOH 112 -4.243 1.635 -7.536 1.00 0.00 +ATOM 335 H1 HOH 112 -3.372 1.373 -7.866 1.00 0.00 +ATOM 336 H2 HOH 112 -4.520 2.387 -8.161 1.00 0.00 +ATOM 337 O HOH 113 -4.209 -8.163 -5.306 1.00 0.00 +ATOM 338 H1 HOH 113 -4.273 -7.181 -5.411 1.00 0.00 +ATOM 339 H2 HOH 113 -4.501 -8.381 -6.200 1.00 0.00 +ATOM 340 O HOH 114 6.037 3.308 -8.447 1.00 0.00 +ATOM 341 H1 HOH 114 5.046 3.370 -8.401 1.00 0.00 +ATOM 342 H2 HOH 114 6.249 2.483 -8.061 1.00 0.00 +ATOM 343 O HOH 115 1.855 -0.633 0.513 1.00 0.00 +ATOM 344 H1 HOH 115 2.810 -0.778 0.512 1.00 0.00 +ATOM 345 H2 HOH 115 1.713 0.210 0.906 1.00 0.00 +ATOM 346 O HOH 116 -0.350 -0.799 -3.447 1.00 0.00 +ATOM 347 H1 HOH 116 -0.639 -0.602 -2.521 1.00 0.00 +ATOM 348 H2 HOH 116 -0.468 -1.735 -3.577 1.00 0.00 +ATOM 349 O HOH 117 2.557 6.236 4.285 1.00 0.00 +ATOM 350 H1 HOH 117 1.909 6.451 4.910 1.00 0.00 +ATOM 351 H2 HOH 117 3.454 6.494 4.590 1.00 0.00 +ATOM 352 O HOH 118 -7.374 -8.763 -2.641 1.00 0.00 +ATOM 353 H1 HOH 118 -7.322 -9.154 -3.510 1.00 0.00 +ATOM 354 H2 HOH 118 -7.997 -9.286 -2.168 1.00 0.00 +ATOM 355 O HOH 119 5.102 -2.717 7.917 1.00 0.00 +ATOM 356 H1 HOH 119 5.105 -2.075 7.214 1.00 0.00 +ATOM 357 H2 HOH 119 5.997 -3.082 7.930 1.00 0.00 +ATOM 358 O HOH 120 0.617 -6.049 -5.430 1.00 0.00 +ATOM 359 H1 HOH 120 0.065 -6.639 -5.953 1.00 0.00 +ATOM 360 H2 HOH 120 0.625 -6.347 -4.518 1.00 0.00 +ATOM 361 O HOH 121 -5.018 6.814 -8.879 1.00 0.00 +ATOM 362 H1 HOH 121 -4.047 6.554 -8.848 1.00 0.00 +ATOM 363 H2 HOH 121 -5.495 6.325 -8.167 1.00 0.00 +ATOM 364 O HOH 122 -3.571 8.179 1.037 1.00 0.00 +ATOM 365 H1 HOH 122 -4.358 7.666 0.884 1.00 0.00 +ATOM 366 H2 HOH 122 -3.813 9.131 1.289 1.00 0.00 +ATOM 367 O HOH 123 -1.089 6.429 -1.100 1.00 0.00 +ATOM 368 H1 HOH 123 -0.958 6.512 -0.129 1.00 0.00 +ATOM 369 H2 HOH 123 -1.425 7.353 -1.265 1.00 0.00 +ATOM 370 O HOH 124 -8.068 3.899 -9.306 1.00 0.00 +ATOM 371 H1 HOH 124 -8.429 4.769 -9.587 1.00 0.00 +ATOM 372 H2 HOH 124 -7.407 4.106 -8.627 1.00 0.00 +ATOM 373 O HOH 125 -7.322 -0.835 1.865 1.00 0.00 +ATOM 374 H1 HOH 125 -6.633 -0.258 1.516 1.00 0.00 +ATOM 375 H2 HOH 125 -7.594 -1.468 1.181 1.00 0.00 +ATOM 376 O HOH 126 6.137 -3.751 -2.944 1.00 0.00 +ATOM 377 H1 HOH 126 5.314 -3.197 -2.837 1.00 0.00 +ATOM 378 H2 HOH 126 6.747 -3.054 -3.268 1.00 0.00 +ATOM 379 O HOH 127 2.833 7.012 0.636 1.00 0.00 +ATOM 380 H1 HOH 127 2.330 7.844 0.881 1.00 0.00 +ATOM 381 H2 HOH 127 2.160 6.335 0.437 1.00 0.00 +ATOM 382 O HOH 128 3.405 -5.843 -5.838 1.00 0.00 +ATOM 383 H1 HOH 128 4.240 -5.687 -5.479 1.00 0.00 +ATOM 384 H2 HOH 128 2.799 -5.627 -5.149 1.00 0.00 +ATOM 385 O HOH 129 4.865 3.938 -5.085 1.00 0.00 +ATOM 386 H1 HOH 129 4.895 2.983 -5.154 1.00 0.00 +ATOM 387 H2 HOH 129 5.751 4.278 -4.809 1.00 0.00 +ATOM 388 O HOH 130 -4.993 -8.656 4.141 1.00 0.00 +ATOM 389 H1 HOH 130 -4.097 -9.036 4.154 1.00 0.00 +ATOM 390 H2 HOH 130 -5.019 -8.186 3.285 1.00 0.00 +ATOM 391 O HOH 131 -9.292 -0.951 7.718 1.00 0.00 +ATOM 392 H1 HOH 131 -10.069 -0.492 8.136 1.00 0.00 +ATOM 393 H2 HOH 131 -8.538 -0.352 7.799 1.00 0.00 +ATOM 394 O HOH 132 5.820 -2.735 3.218 1.00 0.00 +ATOM 395 H1 HOH 132 5.911 -2.123 3.919 1.00 0.00 +ATOM 396 H2 HOH 132 6.270 -3.544 3.552 1.00 0.00 +ATOM 397 O HOH 133 -4.387 7.103 -3.444 1.00 0.00 +ATOM 398 H1 HOH 133 -3.580 6.680 -3.829 1.00 0.00 +ATOM 399 H2 HOH 133 -3.958 7.858 -3.002 1.00 0.00 +ATOM 400 O HOH 134 3.032 2.055 3.352 1.00 0.00 +ATOM 401 H1 HOH 134 2.047 2.003 3.380 1.00 0.00 +ATOM 402 H2 HOH 134 3.178 2.614 4.097 1.00 0.00 +ATOM 403 O HOH 135 7.314 1.186 2.187 1.00 0.00 +ATOM 404 H1 HOH 135 6.925 2.076 2.385 1.00 0.00 +ATOM 405 H2 HOH 135 7.425 1.106 1.167 1.00 0.00 +ATOM 406 O HOH 136 3.077 -6.778 -0.693 1.00 0.00 +ATOM 407 H1 HOH 136 3.016 -7.565 -1.263 1.00 0.00 +ATOM 408 H2 HOH 136 3.761 -6.920 -0.021 1.00 0.00 +ATOM 409 O HOH 137 0.482 1.499 -4.856 1.00 0.00 +ATOM 410 H1 HOH 137 0.708 1.788 -4.008 1.00 0.00 +ATOM 411 H2 HOH 137 -0.146 0.779 -4.804 1.00 0.00 +ATOM 412 O HOH 138 2.657 -0.480 -3.924 1.00 0.00 +ATOM 413 H1 HOH 138 2.571 -0.270 -4.891 1.00 0.00 +ATOM 414 H2 HOH 138 1.808 -0.171 -3.595 1.00 0.00 +ATOM 415 O HOH 139 7.359 3.219 0.063 1.00 0.00 +ATOM 416 H1 HOH 139 7.531 3.124 -0.908 1.00 0.00 +ATOM 417 H2 HOH 139 6.413 3.324 0.053 1.00 0.00 +ATOM 418 O HOH 140 -0.072 -2.194 -6.704 1.00 0.00 +ATOM 419 H1 HOH 140 -0.799 -2.260 -7.333 1.00 0.00 +ATOM 420 H2 HOH 140 -0.033 -2.956 -6.170 1.00 0.00 +ATOM 421 O HOH 141 8.018 3.334 -2.584 1.00 0.00 +ATOM 422 H1 HOH 141 8.927 3.176 -2.999 1.00 0.00 +ATOM 423 H2 HOH 141 7.714 4.088 -3.149 1.00 0.00 +ATOM 424 O HOH 142 -3.175 0.372 5.085 1.00 0.00 +ATOM 425 H1 HOH 142 -3.328 1.279 5.414 1.00 0.00 +ATOM 426 H2 HOH 142 -4.044 -0.022 5.216 1.00 0.00 +ATOM 427 O HOH 143 7.709 -1.775 -4.109 1.00 0.00 +ATOM 428 H1 HOH 143 8.092 -0.993 -3.608 1.00 0.00 +ATOM 429 H2 HOH 143 8.479 -2.226 -4.429 1.00 0.00 +ATOM 430 O HOH 144 -5.099 6.527 5.166 1.00 0.00 +ATOM 431 H1 HOH 144 -4.189 6.950 5.093 1.00 0.00 +ATOM 432 H2 HOH 144 -5.207 6.061 4.289 1.00 0.00 +ATOM 433 O HOH 145 8.893 -0.159 -7.906 1.00 0.00 +ATOM 434 H1 HOH 145 8.405 0.225 -7.122 1.00 0.00 +ATOM 435 H2 HOH 145 8.639 0.460 -8.570 1.00 0.00 +ATOM 436 O HOH 146 -4.263 -5.454 -5.270 1.00 0.00 +ATOM 437 H1 HOH 146 -3.405 -5.209 -5.564 1.00 0.00 +ATOM 438 H2 HOH 146 -4.911 -5.251 -5.952 1.00 0.00 +ATOM 439 O HOH 147 8.883 7.851 4.742 1.00 0.00 +ATOM 440 H1 HOH 147 9.674 8.080 5.221 1.00 0.00 +ATOM 441 H2 HOH 147 8.345 7.269 5.297 1.00 0.00 +ATOM 442 O HOH 148 -0.309 -5.404 -0.774 1.00 0.00 +ATOM 443 H1 HOH 148 0.249 -4.705 -0.532 1.00 0.00 +ATOM 444 H2 HOH 148 -1.094 -5.121 -1.264 1.00 0.00 +ATOM 445 O HOH 149 5.072 -8.090 3.321 1.00 0.00 +ATOM 446 H1 HOH 149 5.125 -8.433 4.296 1.00 0.00 +ATOM 447 H2 HOH 149 4.846 -7.155 3.366 1.00 0.00 +ATOM 448 O HOH 150 0.710 -8.627 -7.212 1.00 0.00 +ATOM 449 H1 HOH 150 0.882 -8.127 -7.970 1.00 0.00 +ATOM 450 H2 HOH 150 1.486 -8.744 -6.660 1.00 0.00 +ATOM 451 O HOH 151 -2.726 8.212 4.098 1.00 0.00 +ATOM 452 H1 HOH 151 -1.889 7.861 4.444 1.00 0.00 +ATOM 453 H2 HOH 151 -2.726 8.156 3.075 1.00 0.00 +ATOM 454 O HOH 152 -2.367 7.081 9.006 1.00 0.00 +ATOM 455 H1 HOH 152 -1.709 7.028 9.733 1.00 0.00 +ATOM 456 H2 HOH 152 -2.233 8.060 8.705 1.00 0.00 +ATOM 457 O HOH 153 6.090 -5.347 -5.159 1.00 0.00 +ATOM 458 H1 HOH 153 6.663 -6.118 -4.931 1.00 0.00 +ATOM 459 H2 HOH 153 6.130 -4.741 -4.369 1.00 0.00 +ATOM 460 O HOH 154 -6.943 5.559 -7.275 1.00 0.00 +ATOM 461 H1 HOH 154 -6.852 5.143 -6.441 1.00 0.00 +ATOM 462 H2 HOH 154 -7.722 6.088 -7.135 1.00 0.00 +ATOM 463 O HOH 155 -6.554 5.680 7.665 1.00 0.00 +ATOM 464 H1 HOH 155 -5.985 5.815 6.863 1.00 0.00 +ATOM 465 H2 HOH 155 -6.073 6.260 8.297 1.00 0.00 +ATOM 466 O HOH 156 -1.773 -7.513 4.829 1.00 0.00 +ATOM 467 H1 HOH 156 -1.111 -7.160 4.268 1.00 0.00 +ATOM 468 H2 HOH 156 -1.281 -8.206 5.239 1.00 0.00 +ATOM 469 O HOH 157 5.088 -1.778 -5.553 1.00 0.00 +ATOM 470 H1 HOH 157 4.758 -1.676 -4.673 1.00 0.00 +ATOM 471 H2 HOH 157 6.001 -1.657 -5.464 1.00 0.00 +ATOM 472 O HOH 158 7.974 -0.053 -0.228 1.00 0.00 +ATOM 473 H1 HOH 158 7.544 -0.925 -0.027 1.00 0.00 +ATOM 474 H2 HOH 158 8.404 -0.258 -1.091 1.00 0.00 +ATOM 475 O HOH 159 2.481 -4.518 -2.565 1.00 0.00 +ATOM 476 H1 HOH 159 2.654 -5.131 -1.870 1.00 0.00 +ATOM 477 H2 HOH 159 2.866 -3.653 -2.218 1.00 0.00 +ATOM 478 O HOH 160 8.941 6.414 -2.284 1.00 0.00 +ATOM 479 H1 HOH 160 8.639 5.765 -2.912 1.00 0.00 +ATOM 480 H2 HOH 160 9.870 6.369 -2.209 1.00 0.00 +ATOM 481 O HOH 161 -5.030 3.860 -9.133 1.00 0.00 +ATOM 482 H1 HOH 161 -4.276 4.457 -8.996 1.00 0.00 +ATOM 483 H2 HOH 161 -5.711 4.362 -9.608 1.00 0.00 +ATOM 484 O HOH 162 -5.791 3.147 -1.317 1.00 0.00 +ATOM 485 H1 HOH 162 -6.436 2.378 -1.382 1.00 0.00 +ATOM 486 H2 HOH 162 -5.191 2.984 -0.504 1.00 0.00 +ATOM 487 O HOH 163 -2.329 -4.533 -2.630 1.00 0.00 +ATOM 488 H1 HOH 163 -3.171 -5.058 -2.576 1.00 0.00 +ATOM 489 H2 HOH 163 -2.499 -3.672 -2.246 1.00 0.00 +ATOM 490 O HOH 164 7.390 6.060 8.753 1.00 0.00 +ATOM 491 H1 HOH 164 6.851 5.658 8.039 1.00 0.00 +ATOM 492 H2 HOH 164 6.789 6.249 9.485 1.00 0.00 +ATOM 493 O HOH 165 -1.734 -4.483 -6.269 1.00 0.00 +ATOM 494 H1 HOH 165 -1.212 -4.704 -5.518 1.00 0.00 +ATOM 495 H2 HOH 165 -2.176 -3.710 -5.905 1.00 0.00 +ATOM 496 O HOH 166 -0.979 4.105 5.515 1.00 0.00 +ATOM 497 H1 HOH 166 -1.509 4.308 6.292 1.00 0.00 +ATOM 498 H2 HOH 166 -0.221 3.585 5.863 1.00 0.00 +ATOM 499 O HOH 167 -2.925 4.250 -7.055 1.00 0.00 +ATOM 500 H1 HOH 167 -2.386 3.828 -7.713 1.00 0.00 +ATOM 501 H2 HOH 167 -2.854 3.619 -6.304 1.00 0.00 +ATOM 502 O HOH 168 -4.193 -1.077 -8.101 1.00 0.00 +ATOM 503 H1 HOH 168 -4.551 -1.839 -8.506 1.00 0.00 +ATOM 504 H2 HOH 168 -4.698 -0.329 -8.425 1.00 0.00 +ATOM 505 O HOH 169 -8.302 -5.937 -5.244 1.00 0.00 +ATOM 506 H1 HOH 169 -8.357 -5.005 -5.460 1.00 0.00 +ATOM 507 H2 HOH 169 -7.765 -5.968 -4.487 1.00 0.00 +ATOM 508 O HOH 170 0.475 2.499 7.103 1.00 0.00 +ATOM 509 H1 HOH 170 0.053 2.668 8.005 1.00 0.00 +ATOM 510 H2 HOH 170 0.928 1.639 7.275 1.00 0.00 +ATOM 511 O HOH 171 0.983 -2.483 6.222 1.00 0.00 +ATOM 512 H1 HOH 171 0.714 -2.387 7.103 1.00 0.00 +ATOM 513 H2 HOH 171 1.073 -3.395 5.953 1.00 0.00 +ATOM 514 O HOH 172 -1.739 6.386 -4.380 1.00 0.00 +ATOM 515 H1 HOH 172 -1.086 7.088 -4.202 1.00 0.00 +ATOM 516 H2 HOH 172 -1.618 5.678 -3.708 1.00 0.00 +ATOM 517 O HOH 173 -8.338 -7.832 7.971 1.00 0.00 +ATOM 518 H1 HOH 173 -8.660 -8.718 7.769 1.00 0.00 +ATOM 519 H2 HOH 173 -9.133 -7.191 7.981 1.00 0.00 +ATOM 520 O HOH 174 3.012 4.410 1.775 1.00 0.00 +ATOM 521 H1 HOH 174 3.088 3.596 2.267 1.00 0.00 +ATOM 522 H2 HOH 174 2.920 5.066 2.466 1.00 0.00 +ATOM 523 O HOH 175 3.835 -2.844 -8.396 1.00 0.00 +ATOM 524 H1 HOH 175 4.123 -2.941 -9.341 1.00 0.00 +ATOM 525 H2 HOH 175 4.550 -3.355 -7.864 1.00 0.00 +ATOM 526 O HOH 176 5.454 1.225 -4.087 1.00 0.00 +ATOM 527 H1 HOH 176 6.075 1.634 -3.481 1.00 0.00 +ATOM 528 H2 HOH 176 4.836 0.886 -3.441 1.00 0.00 +ATOM 529 O HOH 177 1.364 -3.319 1.034 1.00 0.00 +ATOM 530 H1 HOH 177 1.576 -2.519 1.568 1.00 0.00 +ATOM 531 H2 HOH 177 0.786 -3.846 1.612 1.00 0.00 +ATOM 532 O HOH 178 8.425 3.808 -6.918 1.00 0.00 +ATOM 533 H1 HOH 178 9.075 3.928 -7.729 1.00 0.00 +ATOM 534 H2 HOH 178 7.505 3.888 -7.275 1.00 0.00 +ATOM 535 O HOH 179 2.777 -8.590 -5.314 1.00 0.00 +ATOM 536 H1 HOH 179 2.839 -7.702 -5.632 1.00 0.00 +ATOM 537 H2 HOH 179 3.489 -9.124 -5.685 1.00 0.00 +ATOM 538 O HOH 180 2.682 -7.850 6.993 1.00 0.00 +ATOM 539 H1 HOH 180 3.382 -8.376 7.384 1.00 0.00 +ATOM 540 H2 HOH 180 3.009 -6.910 7.029 1.00 0.00 +ATOM 541 O HOH 181 0.959 5.976 8.842 1.00 0.00 +ATOM 542 H1 HOH 181 1.908 5.889 8.681 1.00 0.00 +ATOM 543 H2 HOH 181 0.701 6.300 9.762 1.00 0.00 +ATOM 544 O HOH 182 -3.269 -0.095 2.168 1.00 0.00 +ATOM 545 H1 HOH 182 -3.261 -0.142 3.146 1.00 0.00 +ATOM 546 H2 HOH 182 -2.758 -0.845 1.881 1.00 0.00 +ATOM 547 O HOH 183 -8.343 -5.520 2.186 1.00 0.00 +ATOM 548 H1 HOH 183 -8.240 -5.469 3.127 1.00 0.00 +ATOM 549 H2 HOH 183 -9.326 -5.545 1.936 1.00 0.00 +ATOM 550 O HOH 184 -3.748 2.251 7.121 1.00 0.00 +ATOM 551 H1 HOH 184 -4.751 2.368 7.191 1.00 0.00 +ATOM 552 H2 HOH 184 -3.334 3.091 7.210 1.00 0.00 +ATOM 553 O HOH 185 5.491 -6.805 0.724 1.00 0.00 +ATOM 554 H1 HOH 185 6.053 -6.670 1.517 1.00 0.00 +ATOM 555 H2 HOH 185 5.861 -6.118 0.175 1.00 0.00 +ATOM 556 O HOH 186 -2.313 9.029 -1.341 1.00 0.00 +ATOM 557 H1 HOH 186 -2.862 9.567 -1.983 1.00 0.00 +ATOM 558 H2 HOH 186 -2.931 8.715 -0.682 1.00 0.00 +ATOM 559 O HOH 187 -5.479 0.699 0.492 1.00 0.00 +ATOM 560 H1 HOH 187 -4.847 0.137 0.967 1.00 0.00 +ATOM 561 H2 HOH 187 -5.594 0.350 -0.404 1.00 0.00 +ATOM 562 O HOH 188 -4.084 -6.161 5.301 1.00 0.00 +ATOM 563 H1 HOH 188 -3.506 -6.799 4.940 1.00 0.00 +ATOM 564 H2 HOH 188 -4.630 -6.788 5.863 1.00 0.00 +ATOM 565 O HOH 189 4.659 7.875 -1.282 1.00 0.00 +ATOM 566 H1 HOH 189 5.386 8.309 -0.774 1.00 0.00 +ATOM 567 H2 HOH 189 4.055 7.498 -0.619 1.00 0.00 +ATOM 568 O HOH 190 -0.166 -3.706 -3.657 1.00 0.00 +ATOM 569 H1 HOH 190 -0.908 -4.138 -3.272 1.00 0.00 +ATOM 570 H2 HOH 190 0.514 -4.377 -3.440 1.00 0.00 +ATOM 571 O HOH 191 -5.951 0.171 -2.277 1.00 0.00 +ATOM 572 H1 HOH 191 -5.823 0.714 -3.060 1.00 0.00 +ATOM 573 H2 HOH 191 -6.282 -0.633 -2.620 1.00 0.00 +ATOM 574 O HOH 192 -4.764 -4.232 8.960 1.00 0.00 +ATOM 575 H1 HOH 192 -5.480 -4.134 8.313 1.00 0.00 +ATOM 576 H2 HOH 192 -4.642 -5.206 8.983 1.00 0.00 +ATOM 577 O HOH 193 0.145 -8.934 -0.348 1.00 0.00 +ATOM 578 H1 HOH 193 -0.693 -9.106 -0.806 1.00 0.00 +ATOM 579 H2 HOH 193 0.881 -9.152 -0.962 1.00 0.00 +ATOM 580 O HOH 194 -6.024 6.817 0.677 1.00 0.00 +ATOM 581 H1 HOH 194 -6.335 6.594 -0.147 1.00 0.00 +ATOM 582 H2 HOH 194 -6.795 7.026 1.255 1.00 0.00 +ATOM 583 O HOH 195 -7.976 -4.857 -8.808 1.00 0.00 +ATOM 584 H1 HOH 195 -7.659 -4.428 -9.586 1.00 0.00 +ATOM 585 H2 HOH 195 -8.826 -4.435 -8.650 1.00 0.00 +ATOM 586 O HOH 196 6.091 7.506 -3.794 1.00 0.00 +ATOM 587 H1 HOH 196 6.896 8.024 -3.504 1.00 0.00 +ATOM 588 H2 HOH 196 5.535 7.536 -2.967 1.00 0.00 +ATOM 589 O HOH 197 7.449 5.304 -4.471 1.00 0.00 +ATOM 590 H1 HOH 197 7.018 6.181 -4.365 1.00 0.00 +ATOM 591 H2 HOH 197 8.016 5.286 -5.241 1.00 0.00 +ATOM 592 O HOH 198 -6.900 -5.901 -2.927 1.00 0.00 +ATOM 593 H1 HOH 198 -7.154 -6.838 -2.857 1.00 0.00 +ATOM 594 H2 HOH 198 -5.932 -5.822 -2.739 1.00 0.00 +ATOM 595 O HOH 199 -2.077 -9.026 8.256 1.00 0.00 +ATOM 596 H1 HOH 199 -1.233 -9.035 7.789 1.00 0.00 +ATOM 597 H2 HOH 199 -2.467 -8.111 8.140 1.00 0.00 +ATOM 598 O HOH 200 -5.977 -2.535 3.782 1.00 0.00 +ATOM 599 H1 HOH 200 -5.780 -1.850 4.378 1.00 0.00 +ATOM 600 H2 HOH 200 -6.306 -1.917 3.065 1.00 0.00 +ATOM 601 O HOH 201 2.576 -9.098 -2.268 1.00 0.00 +ATOM 602 H1 HOH 201 3.391 -9.612 -2.195 1.00 0.00 +ATOM 603 H2 HOH 201 2.529 -8.810 -3.194 1.00 0.00 +ATOM 604 O HOH 202 -5.798 4.562 -4.805 1.00 0.00 +ATOM 605 H1 HOH 202 -5.028 4.024 -4.763 1.00 0.00 +ATOM 606 H2 HOH 202 -5.523 5.503 -4.645 1.00 0.00 +ATOM 607 O HOH 203 2.642 3.615 5.573 1.00 0.00 +ATOM 608 H1 HOH 203 1.851 3.465 6.145 1.00 0.00 +ATOM 609 H2 HOH 203 2.533 4.499 5.175 1.00 0.00 +ATOM 610 O HOH 204 8.011 -7.394 -4.619 1.00 0.00 +ATOM 611 H1 HOH 204 8.169 -7.901 -3.820 1.00 0.00 +ATOM 612 H2 HOH 204 8.830 -6.924 -4.810 1.00 0.00 +ATOM 613 O HOH 205 -5.863 0.151 -5.281 1.00 0.00 +ATOM 614 H1 HOH 205 -5.088 0.587 -5.588 1.00 0.00 +ATOM 615 H2 HOH 205 -6.450 0.191 -6.017 1.00 0.00 +ATOM 616 O HOH 206 7.645 -5.999 2.880 1.00 0.00 +ATOM 617 H1 HOH 206 7.086 -5.401 3.352 1.00 0.00 +ATOM 618 H2 HOH 206 7.945 -6.726 3.484 1.00 0.00 +ATOM 619 O HOH 207 -4.127 6.816 -6.252 1.00 0.00 +ATOM 620 H1 HOH 207 -3.484 6.105 -6.419 1.00 0.00 +ATOM 621 H2 HOH 207 -3.581 7.596 -6.033 1.00 0.00 +ATOM 622 O HOH 208 -2.387 0.594 9.139 1.00 0.00 +ATOM 623 H1 HOH 208 -2.910 -0.143 9.526 1.00 0.00 +ATOM 624 H2 HOH 208 -2.860 1.041 8.365 1.00 0.00 +ATOM 625 O HOH 209 6.291 -6.637 -8.831 1.00 0.00 +ATOM 626 H1 HOH 209 5.331 -6.682 -8.839 1.00 0.00 +ATOM 627 H2 HOH 209 6.669 -7.204 -8.167 1.00 0.00 +ATOM 628 O HOH 210 2.510 -8.884 2.290 1.00 0.00 +ATOM 629 H1 HOH 210 2.430 -8.169 1.697 1.00 0.00 +ATOM 630 H2 HOH 210 3.446 -8.960 2.484 1.00 0.00 +ATOM 631 O HOH 211 -9.142 8.039 7.883 1.00 0.00 +ATOM 632 H1 HOH 211 -8.383 7.421 7.829 1.00 0.00 +ATOM 633 H2 HOH 211 -9.916 7.561 8.297 1.00 0.00 +ATOM 634 O HOH 212 7.971 -3.288 7.179 1.00 0.00 +ATOM 635 H1 HOH 212 8.561 -2.572 7.494 1.00 0.00 +ATOM 636 H2 HOH 212 7.985 -3.225 6.216 1.00 0.00 +ATOM 637 O HOH 213 7.974 -6.006 7.682 1.00 0.00 +ATOM 638 H1 HOH 213 8.211 -5.090 7.590 1.00 0.00 +ATOM 639 H2 HOH 213 7.297 -6.051 8.386 1.00 0.00 +ATOM 640 O HOH 214 -1.174 -5.931 7.038 1.00 0.00 +ATOM 641 H1 HOH 214 -1.529 -6.552 6.343 1.00 0.00 +ATOM 642 H2 HOH 214 -1.604 -5.078 6.850 1.00 0.00 +ATOM 643 O HOH 215 5.857 3.613 3.066 1.00 0.00 +ATOM 644 H1 HOH 215 5.145 4.238 2.616 1.00 0.00 +ATOM 645 H2 HOH 215 5.360 3.257 3.827 1.00 0.00 +ATOM 646 O HOH 216 -7.511 3.594 2.437 1.00 0.00 +ATOM 647 H1 HOH 216 -8.194 4.191 2.727 1.00 0.00 +ATOM 648 H2 HOH 216 -7.832 3.254 1.617 1.00 0.00 +TER +ENDMDL diff --git a/test/files/rpmd_files/pimd.py b/test/files/rpmd_files/pimd.py new file mode 100755 index 000000000..1750a61b3 --- /dev/null +++ b/test/files/rpmd_files/pimd.py @@ -0,0 +1,53 @@ +# -------------------------------------------- +# Example of how to use the RPMD integrator in +# OpenMM. +# --------------------------------------------- +from __future__ import print_function +from simtk.openmm.app import * +from simtk.openmm import * +from simtk.unit import * +from sys import stdout + +print('------------------------------------------') +print(' PIMD simulation of q-TIP4P/F water model ') +print('------------------------------------------') + +# Starting configuration to use. +pdb = PDBFile('qtip4pf.pdb') + +# Force field to use. Here we use the qTIP4P/F model. +forcefield = ForceField('qtip4pf.xml') + +# Initialize the parameters of the simulation. +system = forcefield.createSystem(pdb.topology,nonbondedMethod=PME,nonbondedCutoff=1.0*nanometer,constraints=None,rigidWater=False) + +# Intialize the RPMD integrator: Here we will perform a simulation at 300 Kelvin with 32 beads representing each particle +# using a time-step of 0.5 fs. The PILE thermostat will be used with a friction of 1 ps^-1. +integrator = RPMDIntegrator(32,300*kelvin, 1.0/picosecond, 0.0005*picoseconds) + +# Use CUDA Platform in mixed precision. +platform = Platform.getPlatformByName('CUDA') +properties = {'CudaPrecision': 'mixed'} + +# Setup simulation +simulation = Simulation(pdb.topology, system, integrator, platform, properties) +simulation.context.setPositions(pdb.positions) + +# The simulation will output the configuration every 100 steps. +simulation.reporters.append(PDBReporter('trajectory.pdb',100)) + +# The simulation will report the energies and temperature every 50 steps. +# The temperature reported is that which the beads are evolving at which is 32 times higher than the physical temperature of the system. +simulation.reporters.append(StateDataReporter(stdout, 1, time=True, + potentialEnergy=True, kineticEnergy=True, totalEnergy=True, + temperature=True, density=True)) + +# Print which Platfom is being used. Although RPMD works on the reference platform it is very slow. +print('Using Platform:',simulation.context.getPlatform().getName()) + +print('Starting simulation') + +# Perform 20000 MD steps i.e. a 10 ps PIMD run. +simulation.step(20000) + +print('Finished Simulation') diff --git a/test/files/rpmd_files/qtip4pf.pdb b/test/files/rpmd_files/qtip4pf.pdb new file mode 100755 index 000000000..92eb4021d --- /dev/null +++ b/test/files/rpmd_files/qtip4pf.pdb @@ -0,0 +1,4005 @@ +CRYST1 31.064 31.064 31.064 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 O HOH A 1 27.370 19.945 5.200 1.00 0.00 +ATOM 2 H1 HOH A 1 28.078 20.201 5.825 1.00 0.00 +ATOM 3 H2 HOH A 1 26.771 19.781 6.013 1.00 0.00 +ATOM 4 M HOH A 1 27.384 19.957 5.390 1.00 0.00 +ATOM 5 O HOH A 2 25.813 7.196 0.422 1.00 0.00 +ATOM 6 H1 HOH A 2 26.785 7.035 0.659 1.00 0.00 +ATOM 7 H2 HOH A 2 25.069 7.351 1.051 1.00 0.00 +ATOM 8 M HOH A 2 25.843 7.195 0.536 1.00 0.00 +ATOM 9 O HOH A 3 16.459 22.658 24.681 1.00 0.00 +ATOM 10 H1 HOH A 3 15.710 22.504 24.928 1.00 0.00 +ATOM 11 H2 HOH A 3 16.987 21.765 24.514 1.00 0.00 +ATOM 12 M HOH A 3 16.430 22.520 24.692 1.00 0.00 +ATOM 13 O HOH A 4 12.313 9.234 14.466 1.00 0.00 +ATOM 14 H1 HOH A 4 11.665 9.123 13.762 1.00 0.00 +ATOM 15 H2 HOH A 4 12.474 10.175 14.548 1.00 0.00 +ATOM 16 M HOH A 4 12.249 9.343 14.384 1.00 0.00 +ATOM 17 O HOH A 5 18.638 24.182 0.827 1.00 0.00 +ATOM 18 H1 HOH A 5 18.852 23.317 0.163 1.00 0.00 +ATOM 19 H2 HOH A 5 19.040 24.001 1.768 1.00 0.00 +ATOM 20 M HOH A 5 18.719 24.044 0.864 1.00 0.00 +ATOM 21 O HOH A 6 6.184 14.435 9.085 1.00 0.00 +ATOM 22 H1 HOH A 6 5.601 13.914 9.659 1.00 0.00 +ATOM 23 H2 HOH A 6 6.209 14.217 8.184 1.00 0.00 +ATOM 24 M HOH A 6 6.111 14.338 9.042 1.00 0.00 +ATOM 25 O HOH A 7 20.545 29.547 11.096 1.00 0.00 +ATOM 26 H1 HOH A 7 20.222 28.729 10.541 1.00 0.00 +ATOM 27 H2 HOH A 7 21.434 29.253 11.340 1.00 0.00 +ATOM 28 M HOH A 7 20.619 29.400 11.055 1.00 0.00 +ATOM 29 O HOH A 8 25.453 10.346 8.728 1.00 0.00 +ATOM 30 H1 HOH A 8 25.817 10.287 7.758 1.00 0.00 +ATOM 31 H2 HOH A 8 25.692 9.644 9.045 1.00 0.00 +ATOM 32 M HOH A 8 25.532 10.246 8.642 1.00 0.00 +ATOM 33 O HOH A 9 20.645 12.817 23.178 1.00 0.00 +ATOM 34 H1 HOH A 9 21.404 12.794 22.543 1.00 0.00 +ATOM 35 H2 HOH A 9 20.889 12.904 24.042 1.00 0.00 +ATOM 36 M HOH A 9 20.777 12.825 23.208 1.00 0.00 +ATOM 37 O HOH A 10 16.054 28.213 22.797 1.00 0.00 +ATOM 38 H1 HOH A 10 15.296 28.376 23.382 1.00 0.00 +ATOM 39 H2 HOH A 10 15.694 28.060 21.977 1.00 0.00 +ATOM 40 M HOH A 10 15.907 28.215 22.766 1.00 0.00 +ATOM 41 O HOH A 11 14.669 17.883 4.077 1.00 0.00 +ATOM 42 H1 HOH A 11 14.711 18.772 4.378 1.00 0.00 +ATOM 43 H2 HOH A 11 15.226 17.783 3.404 1.00 0.00 +ATOM 44 M HOH A 11 14.748 17.987 4.028 1.00 0.00 +ATOM 45 O HOH A 12 29.285 12.089 29.196 1.00 0.00 +ATOM 46 H1 HOH A 12 29.794 12.185 28.298 1.00 0.00 +ATOM 47 H2 HOH A 12 28.473 12.581 29.019 1.00 0.00 +ATOM 48 M HOH A 12 29.245 12.166 29.054 1.00 0.00 +ATOM 49 O HOH A 13 19.348 16.621 29.164 1.00 0.00 +ATOM 50 H1 HOH A 13 19.491 16.117 30.054 1.00 0.00 +ATOM 51 H2 HOH A 13 18.932 15.906 28.484 1.00 0.00 +ATOM 52 M HOH A 13 19.312 16.461 29.191 1.00 0.00 +ATOM 53 O HOH A 14 4.605 24.987 17.655 1.00 0.00 +ATOM 54 H1 HOH A 14 4.877 25.624 18.168 1.00 0.00 +ATOM 55 H2 HOH A 14 5.016 24.140 18.049 1.00 0.00 +ATOM 56 M HOH A 14 4.695 24.959 17.774 1.00 0.00 +ATOM 57 O HOH A 15 22.722 18.512 3.730 1.00 0.00 +ATOM 58 H1 HOH A 15 23.617 18.208 3.346 1.00 0.00 +ATOM 59 H2 HOH A 15 22.338 17.762 3.959 1.00 0.00 +ATOM 60 M HOH A 15 22.789 18.373 3.710 1.00 0.00 +ATOM 61 O HOH A 16 11.800 20.309 9.820 1.00 0.00 +ATOM 62 H1 HOH A 16 12.757 20.023 9.850 1.00 0.00 +ATOM 63 H2 HOH A 16 11.451 20.206 8.848 1.00 0.00 +ATOM 64 M HOH A 16 11.881 20.257 9.696 1.00 0.00 +ATOM 65 O HOH A 17 22.669 29.038 30.107 1.00 0.00 +ATOM 66 H1 HOH A 17 21.972 28.916 30.808 1.00 0.00 +ATOM 67 H2 HOH A 17 23.584 28.722 30.372 1.00 0.00 +ATOM 68 M HOH A 17 22.698 28.980 30.235 1.00 0.00 +ATOM 69 O HOH A 18 11.187 3.831 12.898 1.00 0.00 +ATOM 70 H1 HOH A 18 11.035 3.131 12.179 1.00 0.00 +ATOM 71 H2 HOH A 18 12.172 3.896 12.902 1.00 0.00 +ATOM 72 M HOH A 18 11.297 3.747 12.804 1.00 0.00 +ATOM 73 O HOH A 19 6.899 17.637 6.147 1.00 0.00 +ATOM 74 H1 HOH A 19 7.391 17.426 5.324 1.00 0.00 +ATOM 75 H2 HOH A 19 6.144 16.957 6.252 1.00 0.00 +ATOM 76 M HOH A 19 6.864 17.519 6.053 1.00 0.00 +ATOM 77 O HOH A 20 4.527 4.626 24.167 1.00 0.00 +ATOM 78 H1 HOH A 20 4.131 3.866 23.715 1.00 0.00 +ATOM 79 H2 HOH A 20 5.402 4.260 24.289 1.00 0.00 +ATOM 80 M HOH A 20 4.590 4.477 24.123 1.00 0.00 +ATOM 81 O HOH A 21 18.657 12.515 19.509 1.00 0.00 +ATOM 82 H1 HOH A 21 19.675 12.583 19.392 1.00 0.00 +ATOM 83 H2 HOH A 21 18.065 12.996 18.924 1.00 0.00 +ATOM 84 M HOH A 21 18.714 12.587 19.416 1.00 0.00 +ATOM 85 O HOH A 22 26.362 27.820 8.821 1.00 0.00 +ATOM 86 H1 HOH A 22 26.743 27.457 9.695 1.00 0.00 +ATOM 87 H2 HOH A 22 26.755 28.502 8.561 1.00 0.00 +ATOM 88 M HOH A 22 26.464 27.862 8.902 1.00 0.00 +ATOM 89 O HOH A 23 13.182 30.726 28.647 1.00 0.00 +ATOM 90 H1 HOH A 23 13.644 30.194 28.031 1.00 0.00 +ATOM 91 H2 HOH A 23 13.584 31.436 28.591 1.00 0.00 +ATOM 92 M HOH A 23 13.296 30.750 28.559 1.00 0.00 +ATOM 93 O HOH A 24 22.165 31.232 8.662 1.00 0.00 +ATOM 94 H1 HOH A 24 22.454 30.307 8.642 1.00 0.00 +ATOM 95 H2 HOH A 24 22.163 31.493 7.693 1.00 0.00 +ATOM 96 M HOH A 24 22.203 31.144 8.532 1.00 0.00 +ATOM 97 O HOH A 25 24.836 11.486 22.686 1.00 0.00 +ATOM 98 H1 HOH A 25 25.574 12.079 22.394 1.00 0.00 +ATOM 99 H2 HOH A 25 24.886 11.549 23.516 1.00 0.00 +ATOM 100 M HOH A 25 24.940 11.573 22.757 1.00 0.00 +ATOM 101 O HOH A 26 20.583 10.834 27.760 1.00 0.00 +ATOM 102 H1 HOH A 26 20.229 10.014 27.398 1.00 0.00 +ATOM 103 H2 HOH A 26 20.053 10.752 28.557 1.00 0.00 +ATOM 104 M HOH A 26 20.466 10.715 27.817 1.00 0.00 +ATOM 105 O HOH A 27 18.735 7.453 28.686 1.00 0.00 +ATOM 106 H1 HOH A 27 18.382 8.334 29.150 1.00 0.00 +ATOM 107 H2 HOH A 27 17.871 7.227 28.547 1.00 0.00 +ATOM 108 M HOH A 27 18.575 7.540 28.729 1.00 0.00 +ATOM 109 O HOH A 28 29.673 10.732 2.549 1.00 0.00 +ATOM 110 H1 HOH A 28 29.399 11.621 2.819 1.00 0.00 +ATOM 111 H2 HOH A 28 29.450 10.719 1.582 1.00 0.00 +ATOM 112 M HOH A 28 29.607 10.848 2.457 1.00 0.00 +ATOM 113 O HOH A 29 29.152 12.138 20.703 1.00 0.00 +ATOM 114 H1 HOH A 29 29.632 12.648 20.159 1.00 0.00 +ATOM 115 H2 HOH A 29 28.979 11.479 20.016 1.00 0.00 +ATOM 116 M HOH A 29 29.193 12.119 20.541 1.00 0.00 +ATOM 117 O HOH A 30 10.485 25.928 29.536 1.00 0.00 +ATOM 118 H1 HOH A 30 10.494 25.925 30.487 1.00 0.00 +ATOM 119 H2 HOH A 30 10.014 25.110 29.254 1.00 0.00 +ATOM 120 M HOH A 30 10.424 25.820 29.624 1.00 0.00 +ATOM 121 O HOH A 31 4.695 13.194 18.915 1.00 0.00 +ATOM 122 H1 HOH A 31 5.010 14.079 19.007 1.00 0.00 +ATOM 123 H2 HOH A 31 5.421 12.546 19.242 1.00 0.00 +ATOM 124 M HOH A 31 4.832 13.225 18.970 1.00 0.00 +ATOM 125 O HOH A 32 10.799 17.308 17.536 1.00 0.00 +ATOM 126 H1 HOH A 32 11.496 17.942 17.628 1.00 0.00 +ATOM 127 H2 HOH A 32 10.287 18.102 16.971 1.00 0.00 +ATOM 128 M HOH A 32 10.823 17.496 17.474 1.00 0.00 +ATOM 129 O HOH A 33 16.994 27.897 29.321 1.00 0.00 +ATOM 130 H1 HOH A 33 17.017 27.139 30.051 1.00 0.00 +ATOM 131 H2 HOH A 33 17.146 28.836 29.750 1.00 0.00 +ATOM 132 M HOH A 33 17.017 27.921 29.474 1.00 0.00 +ATOM 133 O HOH A 34 27.121 31.272 29.187 1.00 0.00 +ATOM 134 H1 HOH A 34 27.185 30.159 29.284 1.00 0.00 +ATOM 135 H2 HOH A 34 26.546 31.628 28.567 1.00 0.00 +ATOM 136 M HOH A 34 27.054 31.172 29.118 1.00 0.00 +ATOM 137 O HOH A 35 19.638 16.376 5.277 1.00 0.00 +ATOM 138 H1 HOH A 35 19.849 16.024 6.290 1.00 0.00 +ATOM 139 H2 HOH A 35 20.053 15.785 4.727 1.00 0.00 +ATOM 140 M HOH A 35 19.721 16.252 5.338 1.00 0.00 +ATOM 141 O HOH A 36 10.278 15.898 6.779 1.00 0.00 +ATOM 142 H1 HOH A 36 9.454 16.202 7.246 1.00 0.00 +ATOM 143 H2 HOH A 36 11.209 16.175 7.083 1.00 0.00 +ATOM 144 M HOH A 36 10.292 15.975 6.880 1.00 0.00 +ATOM 145 O HOH A 37 6.581 11.559 19.840 1.00 0.00 +ATOM 146 H1 HOH A 37 6.974 12.471 19.566 1.00 0.00 +ATOM 147 H2 HOH A 37 6.345 11.628 20.786 1.00 0.00 +ATOM 148 M HOH A 37 6.601 11.689 19.928 1.00 0.00 +ATOM 149 O HOH A 38 11.962 4.589 23.175 1.00 0.00 +ATOM 150 H1 HOH A 38 11.181 5.034 22.707 1.00 0.00 +ATOM 151 H2 HOH A 38 11.856 3.780 22.954 1.00 0.00 +ATOM 152 M HOH A 38 11.845 4.541 23.084 1.00 0.00 +ATOM 153 O HOH A 39 12.537 16.747 25.030 1.00 0.00 +ATOM 154 H1 HOH A 39 12.366 16.368 24.173 1.00 0.00 +ATOM 155 H2 HOH A 39 12.127 15.980 25.442 1.00 0.00 +ATOM 156 M HOH A 39 12.460 16.596 24.971 1.00 0.00 +ATOM 157 O HOH A 40 2.314 6.093 5.671 1.00 0.00 +ATOM 158 H1 HOH A 40 2.125 5.758 4.883 1.00 0.00 +ATOM 159 H2 HOH A 40 3.259 6.297 5.497 1.00 0.00 +ATOM 160 M HOH A 40 2.414 6.076 5.544 1.00 0.00 +ATOM 161 O HOH A 41 15.376 11.136 21.787 1.00 0.00 +ATOM 162 H1 HOH A 41 14.448 11.110 21.919 1.00 0.00 +ATOM 163 H2 HOH A 41 15.673 10.267 21.593 1.00 0.00 +ATOM 164 M HOH A 41 15.293 11.018 21.779 1.00 0.00 +ATOM 165 O HOH A 42 12.510 15.060 18.242 1.00 0.00 +ATOM 166 H1 HOH A 42 11.819 15.939 18.118 1.00 0.00 +ATOM 167 H2 HOH A 42 13.009 15.422 17.511 1.00 0.00 +ATOM 168 M HOH A 42 12.485 15.224 18.129 1.00 0.00 +ATOM 169 O HOH A 43 9.888 11.418 25.068 1.00 0.00 +ATOM 170 H1 HOH A 43 10.922 11.454 25.239 1.00 0.00 +ATOM 171 H2 HOH A 43 9.488 10.483 25.256 1.00 0.00 +ATOM 172 M HOH A 43 9.972 11.300 25.115 1.00 0.00 +ATOM 173 O HOH A 44 13.856 22.309 2.216 1.00 0.00 +ATOM 174 H1 HOH A 44 14.021 23.159 1.673 1.00 0.00 +ATOM 175 H2 HOH A 44 14.275 21.611 1.764 1.00 0.00 +ATOM 176 M HOH A 44 13.933 22.329 2.085 1.00 0.00 +ATOM 177 O HOH A 45 14.492 22.574 4.619 1.00 0.00 +ATOM 178 H1 HOH A 45 13.956 23.175 5.229 1.00 0.00 +ATOM 179 H2 HOH A 45 14.256 22.406 3.744 1.00 0.00 +ATOM 180 M HOH A 45 14.390 22.631 4.584 1.00 0.00 +ATOM 181 O HOH A 46 20.211 14.743 2.615 1.00 0.00 +ATOM 182 H1 HOH A 46 19.212 14.874 2.759 1.00 0.00 +ATOM 183 H2 HOH A 46 20.217 13.778 2.744 1.00 0.00 +ATOM 184 M HOH A 46 20.080 14.633 2.651 1.00 0.00 +ATOM 185 O HOH A 47 14.112 12.020 2.299 1.00 0.00 +ATOM 186 H1 HOH A 47 14.726 12.316 1.562 1.00 0.00 +ATOM 187 H2 HOH A 47 14.020 12.855 2.865 1.00 0.00 +ATOM 188 M HOH A 47 14.181 12.169 2.276 1.00 0.00 +ATOM 189 O HOH A 48 6.459 18.356 25.746 1.00 0.00 +ATOM 190 H1 HOH A 48 5.625 18.284 25.362 1.00 0.00 +ATOM 191 H2 HOH A 48 7.130 17.590 25.680 1.00 0.00 +ATOM 192 M HOH A 48 6.437 18.245 25.687 1.00 0.00 +ATOM 193 O HOH A 49 0.525 14.727 13.195 1.00 0.00 +ATOM 194 H1 HOH A 49 1.526 15.022 13.005 1.00 0.00 +ATOM 195 H2 HOH A 49 0.580 13.935 12.774 1.00 0.00 +ATOM 196 M HOH A 49 0.664 14.661 13.115 1.00 0.00 +ATOM 197 O HOH A 50 21.446 7.229 19.710 1.00 0.00 +ATOM 198 H1 HOH A 50 21.282 6.694 20.512 1.00 0.00 +ATOM 199 H2 HOH A 50 20.577 7.526 19.151 1.00 0.00 +ATOM 200 M HOH A 50 21.310 7.198 19.742 1.00 0.00 +ATOM 201 O HOH A 51 28.095 7.099 2.001 1.00 0.00 +ATOM 202 H1 HOH A 51 27.897 7.518 2.939 1.00 0.00 +ATOM 203 H2 HOH A 51 29.150 6.835 1.908 1.00 0.00 +ATOM 204 M HOH A 51 28.208 7.120 2.113 1.00 0.00 +ATOM 205 O HOH A 52 30.470 1.738 21.466 1.00 0.00 +ATOM 206 H1 HOH A 52 30.360 2.750 21.470 1.00 0.00 +ATOM 207 H2 HOH A 52 31.373 1.575 21.331 1.00 0.00 +ATOM 208 M HOH A 52 30.574 1.850 21.449 1.00 0.00 +ATOM 209 O HOH A 53 27.444 28.621 29.178 1.00 0.00 +ATOM 210 H1 HOH A 53 26.876 28.357 28.441 1.00 0.00 +ATOM 211 H2 HOH A 53 26.981 28.637 30.016 1.00 0.00 +ATOM 212 M HOH A 53 27.308 28.589 29.192 1.00 0.00 +ATOM 213 O HOH A 54 7.285 30.331 5.976 1.00 0.00 +ATOM 214 H1 HOH A 54 8.311 30.271 5.963 1.00 0.00 +ATOM 215 H2 HOH A 54 6.948 30.465 6.985 1.00 0.00 +ATOM 216 M HOH A 54 7.376 30.340 6.107 1.00 0.00 +ATOM 217 O HOH A 55 29.192 11.120 23.455 1.00 0.00 +ATOM 218 H1 HOH A 55 30.046 10.799 23.284 1.00 0.00 +ATOM 219 H2 HOH A 55 28.887 11.583 22.568 1.00 0.00 +ATOM 220 M HOH A 55 29.265 11.138 23.316 1.00 0.00 +ATOM 221 O HOH A 56 11.152 16.031 30.939 1.00 0.00 +ATOM 222 H1 HOH A 56 11.577 16.133 30.227 1.00 0.00 +ATOM 223 H2 HOH A 56 10.416 16.646 30.750 1.00 0.00 +ATOM 224 M HOH A 56 11.111 16.126 30.820 1.00 0.00 +ATOM 225 O HOH A 57 8.700 25.385 15.465 1.00 0.00 +ATOM 226 H1 HOH A 57 8.763 26.181 15.844 1.00 0.00 +ATOM 227 H2 HOH A 57 7.813 25.254 14.987 1.00 0.00 +ATOM 228 M HOH A 57 8.591 25.473 15.452 1.00 0.00 +ATOM 229 O HOH A 58 15.974 15.093 28.634 1.00 0.00 +ATOM 230 H1 HOH A 58 16.109 15.839 29.357 1.00 0.00 +ATOM 231 H2 HOH A 58 16.257 15.327 27.827 1.00 0.00 +ATOM 232 M HOH A 58 16.029 15.223 28.623 1.00 0.00 +ATOM 233 O HOH A 59 12.785 11.894 13.871 1.00 0.00 +ATOM 234 H1 HOH A 59 13.703 11.887 14.261 1.00 0.00 +ATOM 235 H2 HOH A 59 12.783 12.072 12.827 1.00 0.00 +ATOM 236 M HOH A 59 12.906 11.917 13.785 1.00 0.00 +ATOM 237 O HOH A 60 29.254 12.909 7.286 1.00 0.00 +ATOM 238 H1 HOH A 60 29.763 12.916 6.542 1.00 0.00 +ATOM 239 H2 HOH A 60 30.031 13.005 8.057 1.00 0.00 +ATOM 240 M HOH A 60 29.424 12.922 7.290 1.00 0.00 +ATOM 241 O HOH A 61 20.555 23.479 14.707 1.00 0.00 +ATOM 242 H1 HOH A 61 19.982 23.421 15.382 1.00 0.00 +ATOM 243 H2 HOH A 61 21.294 23.045 15.070 1.00 0.00 +ATOM 244 M HOH A 61 20.577 23.414 14.844 1.00 0.00 +ATOM 245 O HOH A 62 19.052 3.502 7.498 1.00 0.00 +ATOM 246 H1 HOH A 62 19.018 2.652 8.083 1.00 0.00 +ATOM 247 H2 HOH A 62 19.352 4.242 7.863 1.00 0.00 +ATOM 248 M HOH A 62 19.087 3.487 7.624 1.00 0.00 +ATOM 249 O HOH A 63 14.625 18.274 25.122 1.00 0.00 +ATOM 250 H1 HOH A 63 14.436 18.482 24.135 1.00 0.00 +ATOM 251 H2 HOH A 63 13.939 17.711 25.313 1.00 0.00 +ATOM 252 M HOH A 63 14.510 18.227 25.017 1.00 0.00 +ATOM 253 O HOH A 64 26.422 9.499 15.734 1.00 0.00 +ATOM 254 H1 HOH A 64 26.615 9.947 14.912 1.00 0.00 +ATOM 255 H2 HOH A 64 27.397 9.175 16.066 1.00 0.00 +ATOM 256 M HOH A 64 26.576 9.516 15.669 1.00 0.00 +ATOM 257 O HOH A 65 11.875 8.258 8.973 1.00 0.00 +ATOM 258 H1 HOH A 65 11.041 8.519 8.679 1.00 0.00 +ATOM 259 H2 HOH A 65 12.329 9.208 8.914 1.00 0.00 +ATOM 260 M HOH A 65 11.825 8.418 8.927 1.00 0.00 +ATOM 261 O HOH A 66 18.784 29.101 0.525 1.00 0.00 +ATOM 262 H1 HOH A 66 18.957 30.065 0.372 1.00 0.00 +ATOM 263 H2 HOH A 66 19.369 28.702 0.055 1.00 0.00 +ATOM 264 M HOH A 66 18.884 29.175 0.443 1.00 0.00 +ATOM 265 O HOH A 67 0.997 30.728 5.712 1.00 0.00 +ATOM 266 H1 HOH A 67 0.261 30.200 6.134 1.00 0.00 +ATOM 267 H2 HOH A 67 1.597 29.989 5.725 1.00 0.00 +ATOM 268 M HOH A 67 0.979 30.561 5.769 1.00 0.00 +ATOM 269 O HOH A 68 29.400 28.319 24.900 1.00 0.00 +ATOM 270 H1 HOH A 68 29.510 28.221 25.880 1.00 0.00 +ATOM 271 H2 HOH A 68 30.176 27.875 24.449 1.00 0.00 +ATOM 272 M HOH A 68 29.517 28.248 24.969 1.00 0.00 +ATOM 273 O HOH A 69 14.709 10.210 4.727 1.00 0.00 +ATOM 274 H1 HOH A 69 14.958 10.987 5.098 1.00 0.00 +ATOM 275 H2 HOH A 69 14.962 9.419 5.190 1.00 0.00 +ATOM 276 M HOH A 69 14.775 10.208 4.837 1.00 0.00 +ATOM 277 O HOH A 70 30.898 12.589 4.894 1.00 0.00 +ATOM 278 H1 HOH A 70 31.234 12.665 3.907 1.00 0.00 +ATOM 279 H2 HOH A 70 30.646 11.705 5.006 1.00 0.00 +ATOM 280 M HOH A 70 30.909 12.482 4.778 1.00 0.00 +ATOM 281 O HOH A 71 20.507 0.416 2.501 1.00 0.00 +ATOM 282 H1 HOH A 71 21.138 0.017 3.059 1.00 0.00 +ATOM 283 H2 HOH A 71 20.479 1.331 2.537 1.00 0.00 +ATOM 284 M HOH A 71 20.587 0.484 2.579 1.00 0.00 +ATOM 285 O HOH A 72 13.336 27.444 4.113 1.00 0.00 +ATOM 286 H1 HOH A 72 14.337 27.528 4.249 1.00 0.00 +ATOM 287 H2 HOH A 72 13.035 26.580 4.435 1.00 0.00 +ATOM 288 M HOH A 72 13.428 27.341 4.174 1.00 0.00 +ATOM 289 O HOH A 73 15.563 14.231 13.019 1.00 0.00 +ATOM 290 H1 HOH A 73 15.971 13.964 12.149 1.00 0.00 +ATOM 291 H2 HOH A 73 16.108 14.980 13.268 1.00 0.00 +ATOM 292 M HOH A 73 15.689 14.295 12.937 1.00 0.00 +ATOM 293 O HOH A 74 18.371 2.612 13.811 1.00 0.00 +ATOM 294 H1 HOH A 74 17.468 3.000 13.887 1.00 0.00 +ATOM 295 H2 HOH A 74 18.505 2.729 12.811 1.00 0.00 +ATOM 296 M HOH A 74 18.269 2.679 13.689 1.00 0.00 +ATOM 297 O HOH A 75 22.360 5.021 29.102 1.00 0.00 +ATOM 298 H1 HOH A 75 23.101 4.563 29.423 1.00 0.00 +ATOM 299 H2 HOH A 75 21.772 4.764 29.788 1.00 0.00 +ATOM 300 M HOH A 75 22.380 4.926 29.235 1.00 0.00 +ATOM 301 O HOH A 76 24.750 21.901 14.646 1.00 0.00 +ATOM 302 H1 HOH A 76 24.775 21.032 14.677 1.00 0.00 +ATOM 303 H2 HOH A 76 24.211 22.522 15.289 1.00 0.00 +ATOM 304 M HOH A 76 24.682 21.868 14.735 1.00 0.00 +ATOM 305 O HOH A 77 1.016 18.969 8.071 1.00 0.00 +ATOM 306 H1 HOH A 77 0.608 19.304 8.888 1.00 0.00 +ATOM 307 H2 HOH A 77 1.989 18.950 8.259 1.00 0.00 +ATOM 308 M HOH A 77 1.091 19.010 8.204 1.00 0.00 +ATOM 309 O HOH A 78 26.056 6.897 14.735 1.00 0.00 +ATOM 310 H1 HOH A 78 26.395 7.743 14.991 1.00 0.00 +ATOM 311 H2 HOH A 78 26.669 6.234 14.436 1.00 0.00 +ATOM 312 M HOH A 78 26.182 6.921 14.730 1.00 0.00 +ATOM 313 O HOH A 79 14.394 22.833 21.112 1.00 0.00 +ATOM 314 H1 HOH A 79 13.904 22.505 20.275 1.00 0.00 +ATOM 315 H2 HOH A 79 15.166 22.384 21.009 1.00 0.00 +ATOM 316 M HOH A 79 14.431 22.731 20.988 1.00 0.00 +ATOM 317 O HOH A 80 20.358 28.704 24.676 1.00 0.00 +ATOM 318 H1 HOH A 80 20.742 28.274 25.449 1.00 0.00 +ATOM 319 H2 HOH A 80 20.021 28.113 23.958 1.00 0.00 +ATOM 320 M HOH A 80 20.364 28.569 24.683 1.00 0.00 +ATOM 321 O HOH A 81 25.144 23.100 8.676 1.00 0.00 +ATOM 322 H1 HOH A 81 25.592 23.136 9.632 1.00 0.00 +ATOM 323 H2 HOH A 81 24.317 22.588 8.751 1.00 0.00 +ATOM 324 M HOH A 81 25.094 23.037 8.812 1.00 0.00 +ATOM 325 O HOH A 82 5.961 4.864 16.919 1.00 0.00 +ATOM 326 H1 HOH A 82 6.867 5.264 17.337 1.00 0.00 +ATOM 327 H2 HOH A 82 6.238 4.939 16.087 1.00 0.00 +ATOM 328 M HOH A 82 6.117 4.927 16.864 1.00 0.00 +ATOM 329 O HOH A 83 26.363 11.682 1.518 1.00 0.00 +ATOM 330 H1 HOH A 83 27.044 11.795 2.141 1.00 0.00 +ATOM 331 H2 HOH A 83 26.553 10.822 1.015 1.00 0.00 +ATOM 332 M HOH A 83 26.478 11.584 1.534 1.00 0.00 +ATOM 333 O HOH A 84 22.478 30.389 23.820 1.00 0.00 +ATOM 334 H1 HOH A 84 21.620 29.842 24.023 1.00 0.00 +ATOM 335 H2 HOH A 84 22.006 31.159 24.018 1.00 0.00 +ATOM 336 M HOH A 84 22.303 30.418 23.873 1.00 0.00 +ATOM 337 O HOH A 85 15.895 3.608 19.018 1.00 0.00 +ATOM 338 H1 HOH A 85 15.160 3.037 18.802 1.00 0.00 +ATOM 339 H2 HOH A 85 15.774 4.233 18.366 1.00 0.00 +ATOM 340 M HOH A 85 15.782 3.615 18.903 1.00 0.00 +ATOM 341 O HOH A 86 3.927 3.346 15.856 1.00 0.00 +ATOM 342 H1 HOH A 86 4.534 3.738 16.500 1.00 0.00 +ATOM 343 H2 HOH A 86 3.234 4.060 15.696 1.00 0.00 +ATOM 344 M HOH A 86 3.916 3.492 15.920 1.00 0.00 +ATOM 345 O HOH A 87 7.453 0.091 8.687 1.00 0.00 +ATOM 346 H1 HOH A 87 7.543 0.081 9.657 1.00 0.00 +ATOM 347 H2 HOH A 87 8.319 -0.107 8.439 1.00 0.00 +ATOM 348 M HOH A 87 7.579 0.064 8.782 1.00 0.00 +ATOM 349 O HOH A 88 10.820 28.224 2.927 1.00 0.00 +ATOM 350 H1 HOH A 88 11.621 27.975 3.282 1.00 0.00 +ATOM 351 H2 HOH A 88 11.197 29.085 2.716 1.00 0.00 +ATOM 352 M HOH A 88 10.975 28.305 2.946 1.00 0.00 +ATOM 353 O HOH A 89 15.998 25.486 10.690 1.00 0.00 +ATOM 354 H1 HOH A 89 15.604 24.592 10.537 1.00 0.00 +ATOM 355 H2 HOH A 89 16.620 25.475 10.064 1.00 0.00 +ATOM 356 M HOH A 89 16.028 25.367 10.588 1.00 0.00 +ATOM 357 O HOH A 90 12.534 22.823 16.543 1.00 0.00 +ATOM 358 H1 HOH A 90 11.499 22.863 16.471 1.00 0.00 +ATOM 359 H2 HOH A 90 12.754 23.678 16.221 1.00 0.00 +ATOM 360 M HOH A 90 12.427 22.941 16.491 1.00 0.00 +ATOM 361 O HOH A 91 23.587 20.371 5.682 1.00 0.00 +ATOM 362 H1 HOH A 91 24.203 19.930 6.184 1.00 0.00 +ATOM 363 H2 HOH A 91 23.520 19.617 5.033 1.00 0.00 +ATOM 364 M HOH A 91 23.660 20.213 5.663 1.00 0.00 +ATOM 365 O HOH A 92 12.126 25.851 7.487 1.00 0.00 +ATOM 366 H1 HOH A 92 12.272 26.182 8.459 1.00 0.00 +ATOM 367 H2 HOH A 92 11.786 24.990 7.793 1.00 0.00 +ATOM 368 M HOH A 92 12.100 25.781 7.655 1.00 0.00 +ATOM 369 O HOH A 93 16.049 20.504 18.624 1.00 0.00 +ATOM 370 H1 HOH A 93 15.278 21.007 18.408 1.00 0.00 +ATOM 371 H2 HOH A 93 16.021 19.649 18.075 1.00 0.00 +ATOM 372 M HOH A 93 15.944 20.458 18.523 1.00 0.00 +ATOM 373 O HOH A 94 10.668 24.392 19.769 1.00 0.00 +ATOM 374 H1 HOH A 94 10.905 23.700 20.453 1.00 0.00 +ATOM 375 H2 HOH A 94 10.142 25.101 20.088 1.00 0.00 +ATOM 376 M HOH A 94 10.630 24.394 19.901 1.00 0.00 +ATOM 377 O HOH A 95 0.245 21.652 17.701 1.00 0.00 +ATOM 378 H1 HOH A 95 1.053 22.215 17.518 1.00 0.00 +ATOM 379 H2 HOH A 95 0.547 20.746 17.417 1.00 0.00 +ATOM 380 M HOH A 95 0.391 21.606 17.640 1.00 0.00 +ATOM 381 O HOH A 96 23.483 27.065 28.044 1.00 0.00 +ATOM 382 H1 HOH A 96 24.324 26.460 28.276 1.00 0.00 +ATOM 383 H2 HOH A 96 23.231 26.574 27.182 1.00 0.00 +ATOM 384 M HOH A 96 23.561 26.921 27.961 1.00 0.00 +ATOM 385 O HOH A 97 13.928 21.434 28.092 1.00 0.00 +ATOM 386 H1 HOH A 97 13.234 21.054 27.615 1.00 0.00 +ATOM 387 H2 HOH A 97 13.666 22.286 28.123 1.00 0.00 +ATOM 388 M HOH A 97 13.802 21.496 28.033 1.00 0.00 +ATOM 389 O HOH A 98 27.974 22.027 21.220 1.00 0.00 +ATOM 390 H1 HOH A 98 27.548 21.207 20.775 1.00 0.00 +ATOM 391 H2 HOH A 98 27.566 21.849 21.965 1.00 0.00 +ATOM 392 M HOH A 98 27.864 21.896 21.260 1.00 0.00 +ATOM 393 O HOH A 99 22.428 3.109 14.793 1.00 0.00 +ATOM 394 H1 HOH A 99 21.999 3.632 14.092 1.00 0.00 +ATOM 395 H2 HOH A 99 22.335 2.220 14.537 1.00 0.00 +ATOM 396 M HOH A 99 22.359 3.061 14.667 1.00 0.00 +ATOM 397 O HOH A 100 22.864 14.625 26.458 1.00 0.00 +ATOM 398 H1 HOH A 100 22.300 15.305 27.048 1.00 0.00 +ATOM 399 H2 HOH A 100 22.045 13.973 26.112 1.00 0.00 +ATOM 400 M HOH A 100 22.681 14.629 26.490 1.00 0.00 +ATOM 401 O HOH A 101 8.360 28.544 12.114 1.00 0.00 +ATOM 402 H1 HOH A 101 9.119 28.455 12.708 1.00 0.00 +ATOM 403 H2 HOH A 101 8.188 27.679 11.914 1.00 0.00 +ATOM 404 M HOH A 101 8.437 28.418 12.166 1.00 0.00 +ATOM 405 O HOH A 102 20.632 16.319 9.917 1.00 0.00 +ATOM 406 H1 HOH A 102 20.425 15.798 10.623 1.00 0.00 +ATOM 407 H2 HOH A 102 20.734 15.674 9.236 1.00 0.00 +ATOM 408 M HOH A 102 20.618 16.165 9.920 1.00 0.00 +ATOM 409 O HOH A 103 3.613 25.315 4.246 1.00 0.00 +ATOM 410 H1 HOH A 103 3.116 24.778 3.740 1.00 0.00 +ATOM 411 H2 HOH A 103 3.000 25.858 4.853 1.00 0.00 +ATOM 412 M HOH A 103 3.467 25.316 4.259 1.00 0.00 +ATOM 413 O HOH A 104 17.075 16.383 26.373 1.00 0.00 +ATOM 414 H1 HOH A 104 17.543 15.545 26.302 1.00 0.00 +ATOM 415 H2 HOH A 104 16.734 16.798 25.425 1.00 0.00 +ATOM 416 M HOH A 104 17.092 16.327 26.238 1.00 0.00 +ATOM 417 O HOH A 105 3.258 18.729 15.753 1.00 0.00 +ATOM 418 H1 HOH A 105 3.384 18.252 16.498 1.00 0.00 +ATOM 419 H2 HOH A 105 2.519 19.195 15.724 1.00 0.00 +ATOM 420 M HOH A 105 3.177 18.727 15.848 1.00 0.00 +ATOM 421 O HOH A 106 26.689 29.336 21.528 1.00 0.00 +ATOM 422 H1 HOH A 106 26.145 28.611 21.238 1.00 0.00 +ATOM 423 H2 HOH A 106 26.733 29.125 22.612 1.00 0.00 +ATOM 424 M HOH A 106 26.623 29.213 21.633 1.00 0.00 +ATOM 425 O HOH A 107 4.823 18.847 18.854 1.00 0.00 +ATOM 426 H1 HOH A 107 5.086 19.297 19.597 1.00 0.00 +ATOM 427 H2 HOH A 107 5.186 18.033 18.762 1.00 0.00 +ATOM 428 M HOH A 107 4.905 18.799 18.940 1.00 0.00 +ATOM 429 O HOH A 108 6.613 0.315 31.135 1.00 0.00 +ATOM 430 H1 HOH A 108 5.641 0.073 30.823 1.00 0.00 +ATOM 431 H2 HOH A 108 6.870 1.208 30.639 1.00 0.00 +ATOM 432 M HOH A 108 6.519 0.401 31.028 1.00 0.00 +ATOM 433 O HOH A 109 8.535 24.536 22.043 1.00 0.00 +ATOM 434 H1 HOH A 109 7.821 25.345 22.028 1.00 0.00 +ATOM 435 H2 HOH A 109 9.427 24.847 22.398 1.00 0.00 +ATOM 436 M HOH A 109 8.558 24.684 22.088 1.00 0.00 +ATOM 437 O HOH A 110 30.821 19.732 30.346 1.00 0.00 +ATOM 438 H1 HOH A 110 30.469 19.912 29.422 1.00 0.00 +ATOM 439 H2 HOH A 110 31.571 20.436 30.307 1.00 0.00 +ATOM 440 M HOH A 110 30.873 19.849 30.219 1.00 0.00 +ATOM 441 O HOH A 111 11.604 11.403 1.718 1.00 0.00 +ATOM 442 H1 HOH A 111 12.358 11.712 2.216 1.00 0.00 +ATOM 443 H2 HOH A 111 11.279 12.336 1.612 1.00 0.00 +ATOM 444 M HOH A 111 11.661 11.567 1.769 1.00 0.00 +ATOM 445 O HOH A 112 12.476 13.285 27.999 1.00 0.00 +ATOM 446 H1 HOH A 112 11.730 12.733 28.177 1.00 0.00 +ATOM 447 H2 HOH A 112 13.267 12.842 28.238 1.00 0.00 +ATOM 448 M HOH A 112 12.482 13.154 28.054 1.00 0.00 +ATOM 449 O HOH A 113 17.234 13.689 23.477 1.00 0.00 +ATOM 450 H1 HOH A 113 16.464 14.415 23.398 1.00 0.00 +ATOM 451 H2 HOH A 113 17.431 13.536 22.379 1.00 0.00 +ATOM 452 M HOH A 113 17.158 13.765 23.322 1.00 0.00 +ATOM 453 O HOH A 114 13.955 29.381 5.788 1.00 0.00 +ATOM 454 H1 HOH A 114 13.425 28.465 5.287 1.00 0.00 +ATOM 455 H2 HOH A 114 14.287 28.915 6.664 1.00 0.00 +ATOM 456 M HOH A 114 13.929 29.199 5.837 1.00 0.00 +ATOM 457 O HOH A 115 18.180 17.764 9.236 1.00 0.00 +ATOM 458 H1 HOH A 115 18.683 16.944 9.102 1.00 0.00 +ATOM 459 H2 HOH A 115 18.342 18.333 8.411 1.00 0.00 +ATOM 460 M HOH A 115 18.268 17.731 9.109 1.00 0.00 +ATOM 461 O HOH A 116 24.359 16.546 11.285 1.00 0.00 +ATOM 462 H1 HOH A 116 25.206 16.224 11.764 1.00 0.00 +ATOM 463 H2 HOH A 116 24.143 15.726 10.823 1.00 0.00 +ATOM 464 M HOH A 116 24.442 16.396 11.287 1.00 0.00 +ATOM 465 O HOH A 117 1.015 2.647 17.717 1.00 0.00 +ATOM 466 H1 HOH A 117 1.844 2.926 18.177 1.00 0.00 +ATOM 467 H2 HOH A 117 1.043 1.852 18.290 1.00 0.00 +ATOM 468 M HOH A 117 1.128 2.579 17.853 1.00 0.00 +ATOM 469 O HOH A 118 22.947 28.311 21.863 1.00 0.00 +ATOM 470 H1 HOH A 118 23.599 28.097 21.014 1.00 0.00 +ATOM 471 H2 HOH A 118 23.510 28.853 22.383 1.00 0.00 +ATOM 472 M HOH A 118 23.107 28.354 21.820 1.00 0.00 +ATOM 473 O HOH A 119 1.893 14.801 22.233 1.00 0.00 +ATOM 474 H1 HOH A 119 2.239 15.237 22.934 1.00 0.00 +ATOM 475 H2 HOH A 119 2.497 14.077 21.907 1.00 0.00 +ATOM 476 M HOH A 119 2.019 14.763 22.282 1.00 0.00 +ATOM 477 O HOH A 120 29.384 0.329 17.428 1.00 0.00 +ATOM 478 H1 HOH A 120 28.900 1.230 17.483 1.00 0.00 +ATOM 479 H2 HOH A 120 29.256 0.045 18.412 1.00 0.00 +ATOM 480 M HOH A 120 29.303 0.410 17.565 1.00 0.00 +ATOM 481 O HOH A 121 7.703 15.390 17.448 1.00 0.00 +ATOM 482 H1 HOH A 121 8.049 16.081 18.139 1.00 0.00 +ATOM 483 H2 HOH A 121 8.164 15.359 16.683 1.00 0.00 +ATOM 484 M HOH A 121 7.810 15.477 17.438 1.00 0.00 +ATOM 485 O HOH A 122 6.729 6.084 0.858 1.00 0.00 +ATOM 486 H1 HOH A 122 6.161 6.808 1.236 1.00 0.00 +ATOM 487 H2 HOH A 122 6.834 5.137 1.277 1.00 0.00 +ATOM 488 M HOH A 122 6.668 6.054 0.963 1.00 0.00 +ATOM 489 O HOH A 123 21.842 11.988 5.490 1.00 0.00 +ATOM 490 H1 HOH A 123 21.955 11.926 4.443 1.00 0.00 +ATOM 491 H2 HOH A 123 22.701 11.373 5.777 1.00 0.00 +ATOM 492 M HOH A 123 21.970 11.899 5.390 1.00 0.00 +ATOM 493 O HOH A 124 23.262 27.964 4.358 1.00 0.00 +ATOM 494 H1 HOH A 124 22.671 28.058 3.452 1.00 0.00 +ATOM 495 H2 HOH A 124 24.100 27.570 4.107 1.00 0.00 +ATOM 496 M HOH A 124 23.294 27.925 4.205 1.00 0.00 +ATOM 497 O HOH A 125 4.133 -0.245 30.061 1.00 0.00 +ATOM 498 H1 HOH A 125 4.411 -0.253 29.181 1.00 0.00 +ATOM 499 H2 HOH A 125 3.785 0.656 29.989 1.00 0.00 +ATOM 500 M HOH A 125 4.124 -0.127 29.935 1.00 0.00 +ATOM 501 O HOH A 126 7.887 15.057 29.304 1.00 0.00 +ATOM 502 H1 HOH A 126 8.064 16.070 29.721 1.00 0.00 +ATOM 503 H2 HOH A 126 7.623 14.513 30.055 1.00 0.00 +ATOM 504 M HOH A 126 7.875 15.119 29.458 1.00 0.00 +ATOM 505 O HOH A 127 25.519 8.950 21.339 1.00 0.00 +ATOM 506 H1 HOH A 127 25.300 9.930 21.546 1.00 0.00 +ATOM 507 H2 HOH A 127 24.898 8.743 20.661 1.00 0.00 +ATOM 508 M HOH A 127 25.408 9.052 21.277 1.00 0.00 +ATOM 509 O HOH A 128 26.102 15.347 20.159 1.00 0.00 +ATOM 510 H1 HOH A 128 25.853 15.655 19.277 1.00 0.00 +ATOM 511 H2 HOH A 128 26.595 15.951 20.689 1.00 0.00 +ATOM 512 M HOH A 128 26.134 15.467 20.112 1.00 0.00 +ATOM 513 O HOH A 129 29.040 18.282 0.930 1.00 0.00 +ATOM 514 H1 HOH A 129 29.553 19.041 0.593 1.00 0.00 +ATOM 515 H2 HOH A 129 29.189 17.740 0.095 1.00 0.00 +ATOM 516 M HOH A 129 29.128 18.310 0.775 1.00 0.00 +ATOM 517 O HOH A 130 18.851 23.417 3.504 1.00 0.00 +ATOM 518 H1 HOH A 130 18.132 23.800 3.925 1.00 0.00 +ATOM 519 H2 HOH A 130 19.578 24.142 3.701 1.00 0.00 +ATOM 520 M HOH A 130 18.852 23.563 3.585 1.00 0.00 +ATOM 521 O HOH A 131 22.585 18.157 8.627 1.00 0.00 +ATOM 522 H1 HOH A 131 21.934 17.513 9.095 1.00 0.00 +ATOM 523 H2 HOH A 131 23.307 17.846 8.251 1.00 0.00 +ATOM 524 M HOH A 131 22.594 18.031 8.639 1.00 0.00 +ATOM 525 O HOH A 132 7.216 2.394 29.510 1.00 0.00 +ATOM 526 H1 HOH A 132 8.244 2.146 29.341 1.00 0.00 +ATOM 527 H2 HOH A 132 7.157 3.335 29.599 1.00 0.00 +ATOM 528 M HOH A 132 7.344 2.485 29.499 1.00 0.00 +ATOM 529 O HOH A 133 15.981 17.595 30.423 1.00 0.00 +ATOM 530 H1 HOH A 133 16.989 17.791 30.514 1.00 0.00 +ATOM 531 H2 HOH A 133 15.769 17.805 29.629 1.00 0.00 +ATOM 532 M HOH A 133 16.086 17.649 30.330 1.00 0.00 +ATOM 533 O HOH A 134 17.751 0.303 14.704 1.00 0.00 +ATOM 534 H1 HOH A 134 18.141 0.015 15.647 1.00 0.00 +ATOM 535 H2 HOH A 134 17.905 0.985 14.203 1.00 0.00 +ATOM 536 M HOH A 134 17.823 0.355 14.762 1.00 0.00 +ATOM 537 O HOH A 135 21.224 1.668 24.658 1.00 0.00 +ATOM 538 H1 HOH A 135 22.034 2.044 25.039 1.00 0.00 +ATOM 539 H2 HOH A 135 20.793 1.164 25.430 1.00 0.00 +ATOM 540 M HOH A 135 21.274 1.651 24.810 1.00 0.00 +ATOM 541 O HOH A 136 14.072 1.121 24.825 1.00 0.00 +ATOM 542 H1 HOH A 136 13.523 1.371 25.574 1.00 0.00 +ATOM 543 H2 HOH A 136 14.717 1.107 25.406 1.00 0.00 +ATOM 544 M HOH A 136 14.085 1.152 25.000 1.00 0.00 +ATOM 545 O HOH A 137 21.690 7.227 1.024 1.00 0.00 +ATOM 546 H1 HOH A 137 21.585 6.310 1.269 1.00 0.00 +ATOM 547 H2 HOH A 137 22.391 7.324 1.522 1.00 0.00 +ATOM 548 M HOH A 137 21.768 7.119 1.122 1.00 0.00 +ATOM 549 O HOH A 138 2.713 5.915 11.295 1.00 0.00 +ATOM 550 H1 HOH A 138 2.691 5.795 10.291 1.00 0.00 +ATOM 551 H2 HOH A 138 2.457 5.135 11.807 1.00 0.00 +ATOM 552 M HOH A 138 2.676 5.796 11.230 1.00 0.00 +ATOM 553 O HOH A 139 22.823 5.321 7.502 1.00 0.00 +ATOM 554 H1 HOH A 139 23.554 4.803 7.878 1.00 0.00 +ATOM 555 H2 HOH A 139 23.233 5.913 6.814 1.00 0.00 +ATOM 556 M HOH A 139 22.973 5.331 7.461 1.00 0.00 +ATOM 557 O HOH A 140 24.095 26.196 23.294 1.00 0.00 +ATOM 558 H1 HOH A 140 24.859 26.589 23.495 1.00 0.00 +ATOM 559 H2 HOH A 140 23.599 26.771 22.814 1.00 0.00 +ATOM 560 M HOH A 140 24.130 26.324 23.257 1.00 0.00 +ATOM 561 O HOH A 141 25.605 23.050 25.356 1.00 0.00 +ATOM 562 H1 HOH A 141 25.141 23.207 24.617 1.00 0.00 +ATOM 563 H2 HOH A 141 24.885 23.084 26.165 1.00 0.00 +ATOM 564 M HOH A 141 25.449 23.076 25.365 1.00 0.00 +ATOM 565 O HOH A 142 9.584 12.939 13.543 1.00 0.00 +ATOM 566 H1 HOH A 142 9.619 12.132 13.101 1.00 0.00 +ATOM 567 H2 HOH A 142 10.535 13.443 13.669 1.00 0.00 +ATOM 568 M HOH A 142 9.714 12.899 13.501 1.00 0.00 +ATOM 569 O HOH A 143 30.065 27.542 27.929 1.00 0.00 +ATOM 570 H1 HOH A 143 29.898 27.837 28.727 1.00 0.00 +ATOM 571 H2 HOH A 143 29.327 26.947 27.930 1.00 0.00 +ATOM 572 M HOH A 143 29.945 27.502 28.034 1.00 0.00 +ATOM 573 O HOH A 144 14.032 24.066 28.628 1.00 0.00 +ATOM 574 H1 HOH A 144 13.731 24.927 28.530 1.00 0.00 +ATOM 575 H2 HOH A 144 14.201 24.327 29.639 1.00 0.00 +ATOM 576 M HOH A 144 14.015 24.214 28.748 1.00 0.00 +ATOM 577 O HOH A 145 27.452 22.893 27.576 1.00 0.00 +ATOM 578 H1 HOH A 145 28.491 22.915 27.431 1.00 0.00 +ATOM 579 H2 HOH A 145 26.962 22.981 26.743 1.00 0.00 +ATOM 580 M HOH A 145 27.525 22.907 27.447 1.00 0.00 +ATOM 581 O HOH A 146 18.286 10.283 4.563 1.00 0.00 +ATOM 582 H1 HOH A 146 18.204 10.794 5.389 1.00 0.00 +ATOM 583 H2 HOH A 146 19.189 10.263 4.095 1.00 0.00 +ATOM 584 M HOH A 146 18.394 10.348 4.610 1.00 0.00 +ATOM 585 O HOH A 147 14.399 3.920 3.841 1.00 0.00 +ATOM 586 H1 HOH A 147 13.497 3.958 3.285 1.00 0.00 +ATOM 587 H2 HOH A 147 15.004 4.469 3.421 1.00 0.00 +ATOM 588 M HOH A 147 14.360 3.998 3.712 1.00 0.00 +ATOM 589 O HOH A 148 26.367 21.451 23.384 1.00 0.00 +ATOM 590 H1 HOH A 148 25.867 20.648 23.564 1.00 0.00 +ATOM 591 H2 HOH A 148 26.327 21.865 24.189 1.00 0.00 +ATOM 592 M HOH A 148 26.296 21.399 23.514 1.00 0.00 +ATOM 593 O HOH A 149 12.935 13.902 23.205 1.00 0.00 +ATOM 594 H1 HOH A 149 12.298 14.684 23.407 1.00 0.00 +ATOM 595 H2 HOH A 149 12.836 13.292 23.984 1.00 0.00 +ATOM 596 M HOH A 149 12.838 13.925 23.334 1.00 0.00 +ATOM 597 O HOH A 150 18.345 22.607 17.041 1.00 0.00 +ATOM 598 H1 HOH A 150 17.706 22.386 17.573 1.00 0.00 +ATOM 599 H2 HOH A 150 18.172 23.571 17.182 1.00 0.00 +ATOM 600 M HOH A 150 18.238 22.705 17.130 1.00 0.00 +ATOM 601 O HOH A 151 27.594 30.848 25.319 1.00 0.00 +ATOM 602 H1 HOH A 151 28.285 30.268 24.762 1.00 0.00 +ATOM 603 H2 HOH A 151 28.099 31.378 25.779 1.00 0.00 +ATOM 604 M HOH A 151 27.752 30.841 25.306 1.00 0.00 +ATOM 605 O HOH A 152 10.355 13.876 1.719 1.00 0.00 +ATOM 606 H1 HOH A 152 10.549 14.392 2.678 1.00 0.00 +ATOM 607 H2 HOH A 152 10.322 14.700 1.067 1.00 0.00 +ATOM 608 M HOH A 152 10.376 14.052 1.759 1.00 0.00 +ATOM 609 O HOH A 153 18.579 0.841 31.169 1.00 0.00 +ATOM 610 H1 HOH A 153 19.484 1.198 30.889 1.00 0.00 +ATOM 611 H2 HOH A 153 18.206 1.644 31.040 1.00 0.00 +ATOM 612 M HOH A 153 18.649 0.994 31.115 1.00 0.00 +ATOM 613 O HOH A 154 4.010 5.779 27.222 1.00 0.00 +ATOM 614 H1 HOH A 154 4.756 5.862 26.517 1.00 0.00 +ATOM 615 H2 HOH A 154 4.633 5.951 28.226 1.00 0.00 +ATOM 616 M HOH A 154 4.190 5.813 27.261 1.00 0.00 +ATOM 617 O HOH A 155 30.393 28.281 30.608 1.00 0.00 +ATOM 618 H1 HOH A 155 30.284 27.392 30.865 1.00 0.00 +ATOM 619 H2 HOH A 155 31.422 28.364 30.363 1.00 0.00 +ATOM 620 M HOH A 155 30.515 28.174 30.610 1.00 0.00 +ATOM 621 O HOH A 156 8.689 7.612 4.872 1.00 0.00 +ATOM 622 H1 HOH A 156 8.062 6.794 5.041 1.00 0.00 +ATOM 623 H2 HOH A 156 8.524 8.319 5.582 1.00 0.00 +ATOM 624 M HOH A 156 8.585 7.598 4.988 1.00 0.00 +ATOM 625 O HOH A 157 21.367 4.597 12.467 1.00 0.00 +ATOM 626 H1 HOH A 157 21.146 5.556 12.167 1.00 0.00 +ATOM 627 H2 HOH A 157 20.763 4.120 11.915 1.00 0.00 +ATOM 628 M HOH A 157 21.258 4.661 12.355 1.00 0.00 +ATOM 629 O HOH A 158 23.726 0.683 30.699 1.00 0.00 +ATOM 630 H1 HOH A 158 23.008 1.156 30.417 1.00 0.00 +ATOM 631 H2 HOH A 158 23.348 -0.074 30.255 1.00 0.00 +ATOM 632 M HOH A 158 23.581 0.645 30.603 1.00 0.00 +ATOM 633 O HOH A 159 3.235 5.358 8.424 1.00 0.00 +ATOM 634 H1 HOH A 159 2.958 4.928 7.753 1.00 0.00 +ATOM 635 H2 HOH A 159 3.004 6.204 8.189 1.00 0.00 +ATOM 636 M HOH A 159 3.168 5.413 8.304 1.00 0.00 +ATOM 637 O HOH A 160 19.396 25.978 25.811 1.00 0.00 +ATOM 638 H1 HOH A 160 19.016 26.395 24.953 1.00 0.00 +ATOM 639 H2 HOH A 160 19.482 25.101 25.666 1.00 0.00 +ATOM 640 M HOH A 160 19.358 25.917 25.679 1.00 0.00 +ATOM 641 O HOH A 161 0.412 23.113 5.887 1.00 0.00 +ATOM 642 H1 HOH A 161 -0.286 22.463 5.859 1.00 0.00 +ATOM 643 H2 HOH A 161 1.270 22.673 6.296 1.00 0.00 +ATOM 644 M HOH A 161 0.433 22.969 5.937 1.00 0.00 +ATOM 645 O HOH A 162 20.501 16.356 15.758 1.00 0.00 +ATOM 646 H1 HOH A 162 20.914 15.954 16.615 1.00 0.00 +ATOM 647 H2 HOH A 162 19.768 16.845 15.991 1.00 0.00 +ATOM 648 M HOH A 162 20.459 16.368 15.902 1.00 0.00 +ATOM 649 O HOH A 163 11.918 30.346 1.872 1.00 0.00 +ATOM 650 H1 HOH A 163 12.567 30.370 1.236 1.00 0.00 +ATOM 651 H2 HOH A 163 12.143 31.098 2.417 1.00 0.00 +ATOM 652 M HOH A 163 12.033 30.448 1.860 1.00 0.00 +ATOM 653 O HOH A 164 21.731 29.432 27.591 1.00 0.00 +ATOM 654 H1 HOH A 164 22.097 29.176 28.299 1.00 0.00 +ATOM 655 H2 HOH A 164 20.965 28.805 27.808 1.00 0.00 +ATOM 656 M HOH A 164 21.678 29.316 27.713 1.00 0.00 +ATOM 657 O HOH A 165 23.449 3.314 19.816 1.00 0.00 +ATOM 658 H1 HOH A 165 23.056 4.120 20.031 1.00 0.00 +ATOM 659 H2 HOH A 165 23.696 3.182 18.919 1.00 0.00 +ATOM 660 M HOH A 165 23.430 3.403 19.726 1.00 0.00 +ATOM 661 O HOH A 166 1.821 21.840 29.891 1.00 0.00 +ATOM 662 H1 HOH A 166 2.485 21.725 30.757 1.00 0.00 +ATOM 663 H2 HOH A 166 1.301 22.726 29.942 1.00 0.00 +ATOM 664 M HOH A 166 1.840 21.942 30.012 1.00 0.00 +ATOM 665 O HOH A 167 8.729 3.118 15.489 1.00 0.00 +ATOM 666 H1 HOH A 167 8.325 4.067 15.460 1.00 0.00 +ATOM 667 H2 HOH A 167 9.722 2.989 15.782 1.00 0.00 +ATOM 668 M HOH A 167 8.807 3.226 15.524 1.00 0.00 +ATOM 669 O HOH A 168 16.473 10.249 2.657 1.00 0.00 +ATOM 670 H1 HOH A 168 16.940 10.259 3.415 1.00 0.00 +ATOM 671 H2 HOH A 168 15.652 10.631 2.964 1.00 0.00 +ATOM 672 M HOH A 168 16.427 10.301 2.798 1.00 0.00 +ATOM 673 O HOH A 169 24.741 0.218 2.431 1.00 0.00 +ATOM 674 H1 HOH A 169 24.512 0.546 1.590 1.00 0.00 +ATOM 675 H2 HOH A 169 25.479 -0.454 2.287 1.00 0.00 +ATOM 676 M HOH A 169 24.808 0.173 2.301 1.00 0.00 +ATOM 677 O HOH A 170 1.207 22.896 24.233 1.00 0.00 +ATOM 678 H1 HOH A 170 0.631 22.819 23.567 1.00 0.00 +ATOM 679 H2 HOH A 170 1.580 21.905 24.549 1.00 0.00 +ATOM 680 M HOH A 170 1.180 22.755 24.187 1.00 0.00 +ATOM 681 O HOH A 171 7.185 16.616 22.360 1.00 0.00 +ATOM 682 H1 HOH A 171 7.927 16.440 21.765 1.00 0.00 +ATOM 683 H2 HOH A 171 6.682 17.492 22.396 1.00 0.00 +ATOM 684 M HOH A 171 7.217 16.708 22.286 1.00 0.00 +ATOM 685 O HOH A 172 11.166 2.062 22.291 1.00 0.00 +ATOM 686 H1 HOH A 172 11.448 1.256 22.772 1.00 0.00 +ATOM 687 H2 HOH A 172 11.071 1.652 21.386 1.00 0.00 +ATOM 688 M HOH A 172 11.191 1.902 22.235 1.00 0.00 +ATOM 689 O HOH A 173 0.104 13.845 19.598 1.00 0.00 +ATOM 690 H1 HOH A 173 0.847 13.659 18.790 1.00 0.00 +ATOM 691 H2 HOH A 173 0.747 14.187 20.243 1.00 0.00 +ATOM 692 M HOH A 173 0.287 13.865 19.577 1.00 0.00 +ATOM 693 O HOH A 174 14.698 30.902 10.898 1.00 0.00 +ATOM 694 H1 HOH A 174 15.630 30.764 11.102 1.00 0.00 +ATOM 695 H2 HOH A 174 14.075 30.440 11.464 1.00 0.00 +ATOM 696 M HOH A 174 14.739 30.823 10.999 1.00 0.00 +ATOM 697 O HOH A 175 0.074 28.751 3.442 1.00 0.00 +ATOM 698 H1 HOH A 175 1.036 28.914 2.871 1.00 0.00 +ATOM 699 H2 HOH A 175 0.021 29.376 4.101 1.00 0.00 +ATOM 700 M HOH A 175 0.194 28.855 3.454 1.00 0.00 +ATOM 701 O HOH A 176 16.315 8.868 0.344 1.00 0.00 +ATOM 702 H1 HOH A 176 15.525 9.299 -0.072 1.00 0.00 +ATOM 703 H2 HOH A 176 16.722 9.239 1.129 1.00 0.00 +ATOM 704 M HOH A 176 16.265 8.974 0.393 1.00 0.00 +ATOM 705 O HOH A 177 21.049 11.758 2.935 1.00 0.00 +ATOM 706 H1 HOH A 177 20.558 11.243 2.260 1.00 0.00 +ATOM 707 H2 HOH A 177 22.025 11.587 2.616 1.00 0.00 +ATOM 708 M HOH A 177 21.113 11.667 2.804 1.00 0.00 +ATOM 709 O HOH A 178 17.487 13.474 17.112 1.00 0.00 +ATOM 710 H1 HOH A 178 18.175 13.324 16.364 1.00 0.00 +ATOM 711 H2 HOH A 178 16.816 12.798 17.042 1.00 0.00 +ATOM 712 M HOH A 178 17.490 13.365 17.004 1.00 0.00 +ATOM 713 O HOH A 179 7.684 20.046 12.111 1.00 0.00 +ATOM 714 H1 HOH A 179 8.510 19.655 12.139 1.00 0.00 +ATOM 715 H2 HOH A 179 7.289 19.828 13.078 1.00 0.00 +ATOM 716 M HOH A 179 7.741 19.966 12.242 1.00 0.00 +ATOM 717 O HOH A 180 1.515 10.154 7.353 1.00 0.00 +ATOM 718 H1 HOH A 180 0.944 9.303 7.329 1.00 0.00 +ATOM 719 H2 HOH A 180 1.999 10.287 6.554 1.00 0.00 +ATOM 720 M HOH A 180 1.503 10.059 7.245 1.00 0.00 +ATOM 721 O HOH A 181 30.387 16.426 22.530 1.00 0.00 +ATOM 722 H1 HOH A 181 29.545 16.208 22.780 1.00 0.00 +ATOM 723 H2 HOH A 181 31.037 15.661 22.559 1.00 0.00 +ATOM 724 M HOH A 181 30.361 16.297 22.567 1.00 0.00 +ATOM 725 O HOH A 182 30.306 13.583 31.083 1.00 0.00 +ATOM 726 H1 HOH A 182 29.830 13.143 30.348 1.00 0.00 +ATOM 727 H2 HOH A 182 30.738 14.208 30.627 1.00 0.00 +ATOM 728 M HOH A 182 30.300 13.607 30.926 1.00 0.00 +ATOM 729 O HOH A 183 15.638 4.534 10.921 1.00 0.00 +ATOM 730 H1 HOH A 183 15.461 3.768 11.482 1.00 0.00 +ATOM 731 H2 HOH A 183 14.756 5.196 10.920 1.00 0.00 +ATOM 732 M HOH A 183 15.498 4.520 10.995 1.00 0.00 +ATOM 733 O HOH A 184 28.214 19.348 17.106 1.00 0.00 +ATOM 734 H1 HOH A 184 28.957 18.816 16.733 1.00 0.00 +ATOM 735 H2 HOH A 184 27.458 18.791 17.247 1.00 0.00 +ATOM 736 M HOH A 184 28.212 19.204 17.075 1.00 0.00 +ATOM 737 O HOH A 185 17.874 19.148 26.636 1.00 0.00 +ATOM 738 H1 HOH A 185 18.699 19.295 27.247 1.00 0.00 +ATOM 739 H2 HOH A 185 17.734 18.232 26.654 1.00 0.00 +ATOM 740 M HOH A 185 17.964 19.047 26.719 1.00 0.00 +ATOM 741 O HOH A 186 0.647 24.368 29.503 1.00 0.00 +ATOM 742 H1 HOH A 186 1.544 24.762 29.259 1.00 0.00 +ATOM 743 H2 HOH A 186 0.096 24.116 28.694 1.00 0.00 +ATOM 744 M HOH A 186 0.693 24.386 29.364 1.00 0.00 +ATOM 745 O HOH A 187 16.831 17.823 2.481 1.00 0.00 +ATOM 746 H1 HOH A 187 17.374 18.028 1.866 1.00 0.00 +ATOM 747 H2 HOH A 187 17.004 18.068 3.335 1.00 0.00 +ATOM 748 M HOH A 187 16.925 17.882 2.512 1.00 0.00 +ATOM 749 O HOH A 188 23.287 21.180 8.988 1.00 0.00 +ATOM 750 H1 HOH A 188 23.356 20.312 8.542 1.00 0.00 +ATOM 751 H2 HOH A 188 22.446 21.140 9.469 1.00 0.00 +ATOM 752 M HOH A 188 23.185 21.060 8.993 1.00 0.00 +ATOM 753 O HOH A 189 16.274 2.847 8.678 1.00 0.00 +ATOM 754 H1 HOH A 189 16.126 3.592 9.276 1.00 0.00 +ATOM 755 H2 HOH A 189 16.440 3.252 7.826 1.00 0.00 +ATOM 756 M HOH A 189 16.276 2.999 8.644 1.00 0.00 +ATOM 757 O HOH A 190 6.710 17.836 10.857 1.00 0.00 +ATOM 758 H1 HOH A 190 6.774 18.769 11.323 1.00 0.00 +ATOM 759 H2 HOH A 190 5.854 17.651 11.099 1.00 0.00 +ATOM 760 M HOH A 190 6.605 17.935 10.951 1.00 0.00 +ATOM 761 O HOH A 191 2.722 15.906 24.663 1.00 0.00 +ATOM 762 H1 HOH A 191 3.092 15.150 25.129 1.00 0.00 +ATOM 763 H2 HOH A 191 2.274 16.587 25.202 1.00 0.00 +ATOM 764 M HOH A 191 2.712 15.896 24.796 1.00 0.00 +ATOM 765 O HOH A 192 9.762 11.501 11.254 1.00 0.00 +ATOM 766 H1 HOH A 192 9.417 12.449 11.252 1.00 0.00 +ATOM 767 H2 HOH A 192 10.643 11.785 11.215 1.00 0.00 +ATOM 768 M HOH A 192 9.833 11.664 11.249 1.00 0.00 +ATOM 769 O HOH A 193 28.377 24.532 8.087 1.00 0.00 +ATOM 770 H1 HOH A 193 28.102 25.145 8.769 1.00 0.00 +ATOM 771 H2 HOH A 193 28.820 25.109 7.524 1.00 0.00 +ATOM 772 M HOH A 193 28.399 24.689 8.103 1.00 0.00 +ATOM 773 O HOH A 194 30.516 7.982 13.980 1.00 0.00 +ATOM 774 H1 HOH A 194 31.367 7.846 13.907 1.00 0.00 +ATOM 775 H2 HOH A 194 30.236 7.158 14.409 1.00 0.00 +ATOM 776 M HOH A 194 30.591 7.855 14.027 1.00 0.00 +ATOM 777 O HOH A 195 1.208 14.953 5.361 1.00 0.00 +ATOM 778 H1 HOH A 195 0.848 14.205 5.393 1.00 0.00 +ATOM 779 H2 HOH A 195 0.574 15.676 5.214 1.00 0.00 +ATOM 780 M HOH A 195 1.077 14.950 5.346 1.00 0.00 +ATOM 781 O HOH A 196 18.386 11.044 22.778 1.00 0.00 +ATOM 782 H1 HOH A 196 18.963 11.962 22.781 1.00 0.00 +ATOM 783 H2 HOH A 196 17.472 11.236 22.647 1.00 0.00 +ATOM 784 M HOH A 196 18.341 11.190 22.761 1.00 0.00 +ATOM 785 O HOH A 197 3.798 14.740 16.117 1.00 0.00 +ATOM 786 H1 HOH A 197 3.381 14.773 15.264 1.00 0.00 +ATOM 787 H2 HOH A 197 4.445 14.277 15.817 1.00 0.00 +ATOM 788 M HOH A 197 3.829 14.683 15.965 1.00 0.00 +ATOM 789 O HOH A 198 20.429 28.794 18.234 1.00 0.00 +ATOM 790 H1 HOH A 198 20.046 28.227 18.938 1.00 0.00 +ATOM 791 H2 HOH A 198 19.689 28.693 17.473 1.00 0.00 +ATOM 792 M HOH A 198 20.281 28.706 18.227 1.00 0.00 +ATOM 793 O HOH A 199 17.612 15.940 13.846 1.00 0.00 +ATOM 794 H1 HOH A 199 17.700 16.701 14.376 1.00 0.00 +ATOM 795 H2 HOH A 199 18.005 14.968 14.209 1.00 0.00 +ATOM 796 M HOH A 199 17.676 15.912 13.964 1.00 0.00 +ATOM 797 O HOH A 200 27.051 -0.012 10.985 1.00 0.00 +ATOM 798 H1 HOH A 200 27.961 0.278 11.302 1.00 0.00 +ATOM 799 H2 HOH A 200 27.049 0.539 10.211 1.00 0.00 +ATOM 800 M HOH A 200 27.171 0.099 10.925 1.00 0.00 +ATOM 801 O HOH A 201 25.348 25.166 28.717 1.00 0.00 +ATOM 802 H1 HOH A 201 26.011 25.158 28.036 1.00 0.00 +ATOM 803 H2 HOH A 201 24.900 24.489 28.463 1.00 0.00 +ATOM 804 M HOH A 201 25.376 25.076 28.593 1.00 0.00 +ATOM 805 O HOH A 202 8.846 22.132 27.730 1.00 0.00 +ATOM 806 H1 HOH A 202 8.789 22.996 28.394 1.00 0.00 +ATOM 807 H2 HOH A 202 9.594 22.190 27.119 1.00 0.00 +ATOM 808 M HOH A 202 8.937 22.253 27.737 1.00 0.00 +ATOM 809 O HOH A 203 1.520 27.329 5.261 1.00 0.00 +ATOM 810 H1 HOH A 203 1.148 27.872 4.451 1.00 0.00 +ATOM 811 H2 HOH A 203 2.302 27.798 5.450 1.00 0.00 +ATOM 812 M HOH A 203 1.574 27.463 5.179 1.00 0.00 +ATOM 813 O HOH A 204 15.483 30.214 18.640 1.00 0.00 +ATOM 814 H1 HOH A 204 14.822 30.276 19.439 1.00 0.00 +ATOM 815 H2 HOH A 204 15.922 30.940 18.750 1.00 0.00 +ATOM 816 M HOH A 204 15.453 30.318 18.760 1.00 0.00 +ATOM 817 O HOH A 205 2.601 30.864 13.262 1.00 0.00 +ATOM 818 H1 HOH A 205 3.458 31.051 13.814 1.00 0.00 +ATOM 819 H2 HOH A 205 2.837 31.272 12.361 1.00 0.00 +ATOM 820 M HOH A 205 2.746 30.942 13.216 1.00 0.00 +ATOM 821 O HOH A 206 16.546 25.640 30.896 1.00 0.00 +ATOM 822 H1 HOH A 206 17.274 25.301 31.431 1.00 0.00 +ATOM 823 H2 HOH A 206 16.619 25.109 29.929 1.00 0.00 +ATOM 824 M HOH A 206 16.652 25.526 30.839 1.00 0.00 +ATOM 825 O HOH A 207 21.702 15.717 18.034 1.00 0.00 +ATOM 826 H1 HOH A 207 21.263 16.401 18.472 1.00 0.00 +ATOM 827 H2 HOH A 207 21.391 14.836 18.226 1.00 0.00 +ATOM 828 M HOH A 207 21.603 15.691 18.117 1.00 0.00 +ATOM 829 O HOH A 208 17.583 18.380 17.769 1.00 0.00 +ATOM 830 H1 HOH A 208 17.002 17.535 17.867 1.00 0.00 +ATOM 831 H2 HOH A 208 18.581 18.113 18.114 1.00 0.00 +ATOM 832 M HOH A 208 17.638 18.233 17.828 1.00 0.00 +ATOM 833 O HOH A 209 27.860 27.328 19.609 1.00 0.00 +ATOM 834 H1 HOH A 209 27.883 26.383 19.476 1.00 0.00 +ATOM 835 H2 HOH A 209 27.449 27.623 18.809 1.00 0.00 +ATOM 836 M HOH A 209 27.809 27.242 19.486 1.00 0.00 +ATOM 837 O HOH A 210 7.337 7.189 25.450 1.00 0.00 +ATOM 838 H1 HOH A 210 7.053 6.968 24.592 1.00 0.00 +ATOM 839 H2 HOH A 210 6.758 7.818 25.677 1.00 0.00 +ATOM 840 M HOH A 210 7.223 7.243 25.366 1.00 0.00 +ATOM 841 O HOH A 211 29.566 10.108 5.162 1.00 0.00 +ATOM 842 H1 HOH A 211 29.570 9.102 5.223 1.00 0.00 +ATOM 843 H2 HOH A 211 29.422 10.364 4.253 1.00 0.00 +ATOM 844 M HOH A 211 29.547 10.009 5.050 1.00 0.00 +ATOM 845 O HOH A 212 20.150 25.541 5.404 1.00 0.00 +ATOM 846 H1 HOH A 212 20.775 25.576 4.701 1.00 0.00 +ATOM 847 H2 HOH A 212 19.850 26.384 5.845 1.00 0.00 +ATOM 848 M HOH A 212 20.193 25.657 5.370 1.00 0.00 +ATOM 849 O HOH A 213 6.391 9.155 27.105 1.00 0.00 +ATOM 850 H1 HOH A 213 6.322 10.135 27.041 1.00 0.00 +ATOM 851 H2 HOH A 213 5.401 8.843 27.131 1.00 0.00 +ATOM 852 M HOH A 213 6.251 9.243 27.100 1.00 0.00 +ATOM 853 O HOH A 214 6.854 3.316 24.724 1.00 0.00 +ATOM 854 H1 HOH A 214 7.540 3.183 23.997 1.00 0.00 +ATOM 855 H2 HOH A 214 7.454 3.972 25.266 1.00 0.00 +ATOM 856 M HOH A 214 7.023 3.385 24.700 1.00 0.00 +ATOM 857 O HOH A 215 24.259 18.512 23.403 1.00 0.00 +ATOM 858 H1 HOH A 215 23.604 18.077 23.828 1.00 0.00 +ATOM 859 H2 HOH A 215 24.645 17.823 22.919 1.00 0.00 +ATOM 860 M HOH A 215 24.224 18.364 23.395 1.00 0.00 +ATOM 861 O HOH A 216 2.022 1.440 20.974 1.00 0.00 +ATOM 862 H1 HOH A 216 2.156 0.760 20.413 1.00 0.00 +ATOM 863 H2 HOH A 216 2.866 1.344 21.643 1.00 0.00 +ATOM 864 M HOH A 216 2.151 1.338 20.988 1.00 0.00 +ATOM 865 O HOH A 217 26.654 6.693 8.217 1.00 0.00 +ATOM 866 H1 HOH A 217 26.065 6.096 8.419 1.00 0.00 +ATOM 867 H2 HOH A 217 26.710 6.747 7.239 1.00 0.00 +ATOM 868 M HOH A 217 26.584 6.621 8.114 1.00 0.00 +ATOM 869 O HOH A 218 25.329 2.700 22.338 1.00 0.00 +ATOM 870 H1 HOH A 218 25.899 3.037 21.616 1.00 0.00 +ATOM 871 H2 HOH A 218 24.852 3.503 22.685 1.00 0.00 +ATOM 872 M HOH A 218 25.341 2.850 22.289 1.00 0.00 +ATOM 873 O HOH A 219 12.958 25.703 17.682 1.00 0.00 +ATOM 874 H1 HOH A 219 12.341 25.202 17.988 1.00 0.00 +ATOM 875 H2 HOH A 219 12.554 26.373 17.047 1.00 0.00 +ATOM 876 M HOH A 219 12.823 25.725 17.638 1.00 0.00 +ATOM 877 O HOH A 220 25.694 20.686 1.423 1.00 0.00 +ATOM 878 H1 HOH A 220 26.001 21.278 2.222 1.00 0.00 +ATOM 879 H2 HOH A 220 26.247 21.067 0.805 1.00 0.00 +ATOM 880 M HOH A 220 25.808 20.814 1.447 1.00 0.00 +ATOM 881 O HOH A 221 29.901 16.600 11.674 1.00 0.00 +ATOM 882 H1 HOH A 221 30.549 16.161 12.409 1.00 0.00 +ATOM 883 H2 HOH A 221 30.409 17.414 11.507 1.00 0.00 +ATOM 884 M HOH A 221 30.054 16.649 11.749 1.00 0.00 +ATOM 885 O HOH A 222 23.900 28.943 8.995 1.00 0.00 +ATOM 886 H1 HOH A 222 24.791 28.446 9.031 1.00 0.00 +ATOM 887 H2 HOH A 222 23.433 28.514 8.406 1.00 0.00 +ATOM 888 M HOH A 222 23.956 28.821 8.922 1.00 0.00 +ATOM 889 O HOH A 223 13.549 2.709 18.218 1.00 0.00 +ATOM 890 H1 HOH A 223 13.233 3.623 18.017 1.00 0.00 +ATOM 891 H2 HOH A 223 13.389 2.158 17.364 1.00 0.00 +ATOM 892 M HOH A 223 13.486 2.757 18.079 1.00 0.00 +ATOM 893 O HOH A 224 14.956 29.786 8.425 1.00 0.00 +ATOM 894 H1 HOH A 224 15.749 30.362 8.407 1.00 0.00 +ATOM 895 H2 HOH A 224 14.516 30.076 9.271 1.00 0.00 +ATOM 896 M HOH A 224 15.003 29.900 8.534 1.00 0.00 +ATOM 897 O HOH A 225 19.324 12.553 11.355 1.00 0.00 +ATOM 898 H1 HOH A 225 19.541 11.654 11.603 1.00 0.00 +ATOM 899 H2 HOH A 225 20.135 12.797 10.759 1.00 0.00 +ATOM 900 M HOH A 225 19.460 12.467 11.309 1.00 0.00 +ATOM 901 O HOH A 226 21.336 0.695 14.445 1.00 0.00 +ATOM 902 H1 HOH A 226 21.531 0.970 13.526 1.00 0.00 +ATOM 903 H2 HOH A 226 20.374 0.579 14.460 1.00 0.00 +ATOM 904 M HOH A 226 21.235 0.716 14.325 1.00 0.00 +ATOM 905 O HOH A 227 18.101 0.629 3.646 1.00 0.00 +ATOM 906 H1 HOH A 227 17.538 1.197 2.992 1.00 0.00 +ATOM 907 H2 HOH A 227 18.809 0.475 3.232 1.00 0.00 +ATOM 908 M HOH A 227 18.120 0.684 3.505 1.00 0.00 +ATOM 909 O HOH A 228 19.087 8.557 18.565 1.00 0.00 +ATOM 910 H1 HOH A 228 19.189 9.453 18.318 1.00 0.00 +ATOM 911 H2 HOH A 228 18.747 7.970 17.831 1.00 0.00 +ATOM 912 M HOH A 228 19.056 8.598 18.435 1.00 0.00 +ATOM 913 O HOH A 229 14.199 0.992 16.063 1.00 0.00 +ATOM 914 H1 HOH A 229 13.451 0.359 15.865 1.00 0.00 +ATOM 915 H2 HOH A 229 14.892 0.449 16.456 1.00 0.00 +ATOM 916 M HOH A 229 14.192 0.837 16.089 1.00 0.00 +ATOM 917 O HOH A 230 0.260 4.366 8.609 1.00 0.00 +ATOM 918 H1 HOH A 230 0.454 3.558 7.993 1.00 0.00 +ATOM 919 H2 HOH A 230 -0.598 4.332 8.549 1.00 0.00 +ATOM 920 M HOH A 230 0.173 4.255 8.520 1.00 0.00 +ATOM 921 O HOH A 231 20.152 15.009 12.373 1.00 0.00 +ATOM 922 H1 HOH A 231 19.617 15.519 13.079 1.00 0.00 +ATOM 923 H2 HOH A 231 19.774 14.206 11.957 1.00 0.00 +ATOM 924 M HOH A 231 20.031 14.970 12.411 1.00 0.00 +ATOM 925 O HOH A 232 21.883 19.585 29.009 1.00 0.00 +ATOM 926 H1 HOH A 232 20.941 19.887 29.008 1.00 0.00 +ATOM 927 H2 HOH A 232 22.163 20.232 28.184 1.00 0.00 +ATOM 928 M HOH A 232 21.796 19.710 28.900 1.00 0.00 +ATOM 929 O HOH A 233 10.096 27.946 9.179 1.00 0.00 +ATOM 930 H1 HOH A 233 10.079 28.543 8.420 1.00 0.00 +ATOM 931 H2 HOH A 233 9.631 27.201 8.993 1.00 0.00 +ATOM 932 M HOH A 233 10.033 27.927 9.055 1.00 0.00 +ATOM 933 O HOH A 234 19.276 4.791 30.333 1.00 0.00 +ATOM 934 H1 HOH A 234 18.924 5.575 30.135 1.00 0.00 +ATOM 935 H2 HOH A 234 19.175 4.301 29.555 1.00 0.00 +ATOM 936 M HOH A 234 19.216 4.830 30.204 1.00 0.00 +ATOM 937 O HOH A 235 22.160 27.608 7.306 1.00 0.00 +ATOM 938 H1 HOH A 235 22.556 26.721 7.321 1.00 0.00 +ATOM 939 H2 HOH A 235 22.549 27.765 6.475 1.00 0.00 +ATOM 940 M HOH A 235 22.264 27.512 7.198 1.00 0.00 +ATOM 941 O HOH A 236 6.064 14.416 24.073 1.00 0.00 +ATOM 942 H1 HOH A 236 6.175 15.144 23.442 1.00 0.00 +ATOM 943 H2 HOH A 236 6.925 13.851 24.137 1.00 0.00 +ATOM 944 M HOH A 236 6.192 14.437 23.999 1.00 0.00 +ATOM 945 O HOH A 237 21.964 13.477 30.063 1.00 0.00 +ATOM 946 H1 HOH A 237 22.769 13.751 29.599 1.00 0.00 +ATOM 947 H2 HOH A 237 21.605 14.210 30.565 1.00 0.00 +ATOM 948 M HOH A 237 22.023 13.610 30.068 1.00 0.00 +ATOM 949 O HOH A 238 14.707 23.224 9.133 1.00 0.00 +ATOM 950 H1 HOH A 238 13.835 22.993 9.455 1.00 0.00 +ATOM 951 H2 HOH A 238 15.025 22.522 8.547 1.00 0.00 +ATOM 952 M HOH A 238 14.634 23.101 9.098 1.00 0.00 +ATOM 953 O HOH A 239 26.782 10.661 13.403 1.00 0.00 +ATOM 954 H1 HOH A 239 26.907 10.798 12.465 1.00 0.00 +ATOM 955 H2 HOH A 239 27.618 11.270 13.603 1.00 0.00 +ATOM 956 M HOH A 239 26.909 10.759 13.305 1.00 0.00 +ATOM 957 O HOH A 240 26.675 3.579 20.065 1.00 0.00 +ATOM 958 H1 HOH A 240 26.908 2.969 19.437 1.00 0.00 +ATOM 959 H2 HOH A 240 26.795 4.363 19.550 1.00 0.00 +ATOM 960 M HOH A 240 26.721 3.602 19.914 1.00 0.00 +ATOM 961 O HOH A 241 0.365 20.125 4.014 1.00 0.00 +ATOM 962 H1 HOH A 241 1.325 20.150 4.130 1.00 0.00 +ATOM 963 H2 HOH A 241 0.340 19.621 3.186 1.00 0.00 +ATOM 964 M HOH A 241 0.488 20.062 3.920 1.00 0.00 +ATOM 965 O HOH A 242 24.416 19.726 19.291 1.00 0.00 +ATOM 966 H1 HOH A 242 23.768 19.799 20.095 1.00 0.00 +ATOM 967 H2 HOH A 242 23.906 19.870 18.637 1.00 0.00 +ATOM 968 M HOH A 242 24.263 19.755 19.310 1.00 0.00 +ATOM 969 O HOH A 243 24.857 7.313 12.155 1.00 0.00 +ATOM 970 H1 HOH A 243 25.179 7.411 13.023 1.00 0.00 +ATOM 971 H2 HOH A 243 25.779 7.504 11.759 1.00 0.00 +ATOM 972 M HOH A 243 25.021 7.351 12.218 1.00 0.00 +ATOM 973 O HOH A 244 12.802 16.825 7.912 1.00 0.00 +ATOM 974 H1 HOH A 244 13.332 17.515 8.276 1.00 0.00 +ATOM 975 H2 HOH A 244 13.315 16.581 7.090 1.00 0.00 +ATOM 976 M HOH A 244 12.939 16.884 7.851 1.00 0.00 +ATOM 977 O HOH A 245 14.192 18.472 14.729 1.00 0.00 +ATOM 978 H1 HOH A 245 14.585 18.583 13.855 1.00 0.00 +ATOM 979 H2 HOH A 245 13.607 19.224 14.535 1.00 0.00 +ATOM 980 M HOH A 245 14.166 18.586 14.588 1.00 0.00 +ATOM 981 O HOH A 246 26.055 15.900 29.910 1.00 0.00 +ATOM 982 H1 HOH A 246 26.631 15.301 30.289 1.00 0.00 +ATOM 983 H2 HOH A 246 25.629 16.323 30.657 1.00 0.00 +ATOM 984 M HOH A 246 26.075 15.877 30.058 1.00 0.00 +ATOM 985 O HOH A 247 16.813 23.803 28.618 1.00 0.00 +ATOM 986 H1 HOH A 247 16.702 22.789 28.659 1.00 0.00 +ATOM 987 H2 HOH A 247 16.091 24.202 28.385 1.00 0.00 +ATOM 988 M HOH A 247 16.703 23.722 28.593 1.00 0.00 +ATOM 989 O HOH A 248 22.596 20.157 26.195 1.00 0.00 +ATOM 990 H1 HOH A 248 22.562 19.505 25.557 1.00 0.00 +ATOM 991 H2 HOH A 248 22.145 20.910 25.620 1.00 0.00 +ATOM 992 M HOH A 248 22.532 20.171 26.035 1.00 0.00 +ATOM 993 O HOH A 249 2.326 25.550 20.787 1.00 0.00 +ATOM 994 H1 HOH A 249 2.753 26.272 20.394 1.00 0.00 +ATOM 995 H2 HOH A 249 2.912 24.753 20.851 1.00 0.00 +ATOM 996 M HOH A 249 2.460 25.541 20.744 1.00 0.00 +ATOM 997 O HOH A 250 2.932 4.762 1.605 1.00 0.00 +ATOM 998 H1 HOH A 250 2.312 4.725 2.351 1.00 0.00 +ATOM 999 H2 HOH A 250 2.484 4.795 0.827 1.00 0.00 +ATOM 1000 M HOH A 250 2.791 4.762 1.601 1.00 0.00 +ATOM 1001 O HOH A 251 31.015 4.866 24.898 1.00 0.00 +ATOM 1002 H1 HOH A 251 31.569 4.057 24.896 1.00 0.00 +ATOM 1003 H2 HOH A 251 30.083 4.625 24.612 1.00 0.00 +ATOM 1004 M HOH A 251 30.965 4.728 24.860 1.00 0.00 +ATOM 1005 O HOH A 252 2.100 19.330 23.121 1.00 0.00 +ATOM 1006 H1 HOH A 252 1.398 19.197 23.734 1.00 0.00 +ATOM 1007 H2 HOH A 252 1.896 18.591 22.548 1.00 0.00 +ATOM 1008 M HOH A 252 1.981 19.215 23.127 1.00 0.00 +ATOM 1009 O HOH A 253 16.092 25.916 16.063 1.00 0.00 +ATOM 1010 H1 HOH A 253 16.129 26.658 16.711 1.00 0.00 +ATOM 1011 H2 HOH A 253 15.803 24.938 16.430 1.00 0.00 +ATOM 1012 M HOH A 253 16.059 25.885 16.197 1.00 0.00 +ATOM 1013 O HOH A 254 6.172 26.503 0.978 1.00 0.00 +ATOM 1014 H1 HOH A 254 5.423 26.571 1.440 1.00 0.00 +ATOM 1015 H2 HOH A 254 6.436 27.418 0.939 1.00 0.00 +ATOM 1016 M HOH A 254 6.108 26.633 1.034 1.00 0.00 +ATOM 1017 O HOH A 255 23.259 3.346 26.352 1.00 0.00 +ATOM 1018 H1 HOH A 255 23.049 3.881 27.091 1.00 0.00 +ATOM 1019 H2 HOH A 255 23.877 2.518 26.716 1.00 0.00 +ATOM 1020 M HOH A 255 23.313 3.308 26.498 1.00 0.00 +ATOM 1021 O HOH A 256 11.323 7.014 5.196 1.00 0.00 +ATOM 1022 H1 HOH A 256 11.449 7.878 5.615 1.00 0.00 +ATOM 1023 H2 HOH A 256 10.508 7.121 5.092 1.00 0.00 +ATOM 1024 M HOH A 256 11.232 7.142 5.237 1.00 0.00 +ATOM 1025 O HOH A 257 5.913 17.897 28.318 1.00 0.00 +ATOM 1026 H1 HOH A 257 6.169 18.764 28.497 1.00 0.00 +ATOM 1027 H2 HOH A 257 5.848 17.921 27.446 1.00 0.00 +ATOM 1028 M HOH A 257 5.938 18.014 28.226 1.00 0.00 +ATOM 1029 O HOH A 258 4.228 30.755 21.630 1.00 0.00 +ATOM 1030 H1 HOH A 258 4.737 30.703 22.345 1.00 0.00 +ATOM 1031 H2 HOH A 258 3.459 30.200 21.808 1.00 0.00 +ATOM 1032 M HOH A 258 4.194 30.675 21.748 1.00 0.00 +ATOM 1033 O HOH A 259 3.144 19.732 12.466 1.00 0.00 +ATOM 1034 H1 HOH A 259 3.549 19.386 13.294 1.00 0.00 +ATOM 1035 H2 HOH A 259 2.165 19.621 12.574 1.00 0.00 +ATOM 1036 M HOH A 259 3.068 19.671 12.589 1.00 0.00 +ATOM 1037 O HOH A 260 5.803 18.851 21.882 1.00 0.00 +ATOM 1038 H1 HOH A 260 6.193 19.707 22.098 1.00 0.00 +ATOM 1039 H2 HOH A 260 5.334 18.483 22.688 1.00 0.00 +ATOM 1040 M HOH A 260 5.792 18.915 22.017 1.00 0.00 +ATOM 1041 O HOH A 261 7.445 26.966 22.275 1.00 0.00 +ATOM 1042 H1 HOH A 261 6.872 27.005 23.037 1.00 0.00 +ATOM 1043 H2 HOH A 261 7.592 27.652 21.585 1.00 0.00 +ATOM 1044 M HOH A 261 7.389 27.061 22.285 1.00 0.00 +ATOM 1045 O HOH A 262 8.669 6.274 15.136 1.00 0.00 +ATOM 1046 H1 HOH A 262 7.692 6.666 15.193 1.00 0.00 +ATOM 1047 H2 HOH A 262 9.330 6.992 15.505 1.00 0.00 +ATOM 1048 M HOH A 262 8.628 6.420 15.192 1.00 0.00 +ATOM 1049 O HOH A 263 16.716 24.995 19.790 1.00 0.00 +ATOM 1050 H1 HOH A 263 16.960 24.388 20.637 1.00 0.00 +ATOM 1051 H2 HOH A 263 16.102 25.625 19.987 1.00 0.00 +ATOM 1052 M HOH A 263 16.667 24.998 19.928 1.00 0.00 +ATOM 1053 O HOH A 264 4.239 17.376 11.421 1.00 0.00 +ATOM 1054 H1 HOH A 264 4.160 18.237 11.811 1.00 0.00 +ATOM 1055 H2 HOH A 264 4.443 17.321 10.494 1.00 0.00 +ATOM 1056 M HOH A 264 4.256 17.482 11.350 1.00 0.00 +ATOM 1057 O HOH A 265 29.206 7.635 11.630 1.00 0.00 +ATOM 1058 H1 HOH A 265 29.819 7.861 12.316 1.00 0.00 +ATOM 1059 H2 HOH A 265 29.560 7.269 10.884 1.00 0.00 +ATOM 1060 M HOH A 265 29.334 7.617 11.622 1.00 0.00 +ATOM 1061 O HOH A 266 3.183 13.649 28.329 1.00 0.00 +ATOM 1062 H1 HOH A 266 3.410 13.303 27.534 1.00 0.00 +ATOM 1063 H2 HOH A 266 3.309 14.527 28.474 1.00 0.00 +ATOM 1064 M HOH A 266 3.230 13.719 28.243 1.00 0.00 +ATOM 1065 O HOH A 267 14.060 30.797 31.130 1.00 0.00 +ATOM 1066 H1 HOH A 267 14.314 31.704 31.068 1.00 0.00 +ATOM 1067 H2 HOH A 267 13.750 30.488 30.331 1.00 0.00 +ATOM 1068 M HOH A 267 14.053 30.876 31.017 1.00 0.00 +ATOM 1069 O HOH A 268 11.624 27.858 16.144 1.00 0.00 +ATOM 1070 H1 HOH A 268 11.052 27.869 15.520 1.00 0.00 +ATOM 1071 H2 HOH A 268 12.128 28.563 16.041 1.00 0.00 +ATOM 1072 M HOH A 268 11.615 27.953 16.048 1.00 0.00 +ATOM 1073 O HOH A 269 29.993 11.013 12.406 1.00 0.00 +ATOM 1074 H1 HOH A 269 29.186 11.319 12.098 1.00 0.00 +ATOM 1075 H2 HOH A 269 30.068 10.280 12.903 1.00 0.00 +ATOM 1076 M HOH A 269 29.896 10.957 12.431 1.00 0.00 +ATOM 1077 O HOH A 270 13.539 9.497 25.874 1.00 0.00 +ATOM 1078 H1 HOH A 270 13.011 8.874 26.413 1.00 0.00 +ATOM 1079 H2 HOH A 270 14.464 9.096 25.579 1.00 0.00 +ATOM 1080 M HOH A 270 13.591 9.362 25.906 1.00 0.00 +ATOM 1081 O HOH A 271 2.599 23.694 14.850 1.00 0.00 +ATOM 1082 H1 HOH A 271 2.483 23.834 13.914 1.00 0.00 +ATOM 1083 H2 HOH A 271 3.132 22.887 14.988 1.00 0.00 +ATOM 1084 M HOH A 271 2.654 23.606 14.745 1.00 0.00 +ATOM 1085 O HOH A 272 3.307 10.870 24.474 1.00 0.00 +ATOM 1086 H1 HOH A 272 2.546 10.481 23.942 1.00 0.00 +ATOM 1087 H2 HOH A 272 3.302 10.576 25.370 1.00 0.00 +ATOM 1088 M HOH A 272 3.206 10.780 24.522 1.00 0.00 +ATOM 1089 O HOH A 273 7.110 31.054 11.423 1.00 0.00 +ATOM 1090 H1 HOH A 273 7.580 31.577 11.954 1.00 0.00 +ATOM 1091 H2 HOH A 273 7.310 30.042 11.591 1.00 0.00 +ATOM 1092 M HOH A 273 7.198 30.990 11.515 1.00 0.00 +ATOM 1093 O HOH A 274 10.063 18.923 11.843 1.00 0.00 +ATOM 1094 H1 HOH A 274 10.745 19.383 11.352 1.00 0.00 +ATOM 1095 H2 HOH A 274 10.069 18.011 11.499 1.00 0.00 +ATOM 1096 M HOH A 274 10.154 18.864 11.733 1.00 0.00 +ATOM 1097 O HOH A 275 28.853 2.146 13.905 1.00 0.00 +ATOM 1098 H1 HOH A 275 29.627 2.346 14.333 1.00 0.00 +ATOM 1099 H2 HOH A 275 28.863 1.155 14.077 1.00 0.00 +ATOM 1100 M HOH A 275 28.957 2.041 13.984 1.00 0.00 +ATOM 1101 O HOH A 276 24.929 1.317 26.876 1.00 0.00 +ATOM 1102 H1 HOH A 276 25.608 1.777 26.274 1.00 0.00 +ATOM 1103 H2 HOH A 276 24.573 0.422 26.505 1.00 0.00 +ATOM 1104 M HOH A 276 24.972 1.260 26.748 1.00 0.00 +ATOM 1105 O HOH A 277 24.627 2.143 10.986 1.00 0.00 +ATOM 1106 H1 HOH A 277 24.400 3.217 10.993 1.00 0.00 +ATOM 1107 H2 HOH A 277 23.948 1.580 11.348 1.00 0.00 +ATOM 1108 M HOH A 277 24.507 2.210 11.034 1.00 0.00 +ATOM 1109 O HOH A 278 9.025 7.351 10.035 1.00 0.00 +ATOM 1110 H1 HOH A 278 9.867 7.138 10.621 1.00 0.00 +ATOM 1111 H2 HOH A 278 8.593 6.489 9.784 1.00 0.00 +ATOM 1112 M HOH A 278 9.079 7.209 10.079 1.00 0.00 +ATOM 1113 O HOH A 279 21.962 8.673 24.177 1.00 0.00 +ATOM 1114 H1 HOH A 279 21.715 9.319 23.397 1.00 0.00 +ATOM 1115 H2 HOH A 279 21.454 8.657 24.962 1.00 0.00 +ATOM 1116 M HOH A 279 21.862 8.756 24.178 1.00 0.00 +ATOM 1117 O HOH A 280 28.944 14.519 10.368 1.00 0.00 +ATOM 1118 H1 HOH A 280 30.022 14.233 10.519 1.00 0.00 +ATOM 1119 H2 HOH A 280 29.496 15.417 10.664 1.00 0.00 +ATOM 1120 M HOH A 280 29.159 14.600 10.427 1.00 0.00 +ATOM 1121 O HOH A 281 1.234 13.029 24.483 1.00 0.00 +ATOM 1122 H1 HOH A 281 1.592 12.150 24.266 1.00 0.00 +ATOM 1123 H2 HOH A 281 1.199 13.429 23.547 1.00 0.00 +ATOM 1124 M HOH A 281 1.277 12.966 24.331 1.00 0.00 +ATOM 1125 O HOH A 282 7.408 28.882 0.771 1.00 0.00 +ATOM 1126 H1 HOH A 282 8.357 28.627 0.275 1.00 0.00 +ATOM 1127 H2 HOH A 282 7.257 29.758 0.355 1.00 0.00 +ATOM 1128 M HOH A 282 7.513 28.964 0.651 1.00 0.00 +ATOM 1129 O HOH A 283 3.108 6.582 22.957 1.00 0.00 +ATOM 1130 H1 HOH A 283 3.577 5.845 23.701 1.00 0.00 +ATOM 1131 H2 HOH A 283 2.154 6.834 22.644 1.00 0.00 +ATOM 1132 M HOH A 283 3.044 6.518 23.014 1.00 0.00 +ATOM 1133 O HOH A 284 9.671 27.930 27.646 1.00 0.00 +ATOM 1134 H1 HOH A 284 9.917 27.255 28.202 1.00 0.00 +ATOM 1135 H2 HOH A 284 9.388 27.464 26.713 1.00 0.00 +ATOM 1136 M HOH A 284 9.666 27.780 27.596 1.00 0.00 +ATOM 1137 O HOH A 285 8.156 16.719 8.662 1.00 0.00 +ATOM 1138 H1 HOH A 285 7.797 17.386 9.252 1.00 0.00 +ATOM 1139 H2 HOH A 285 7.642 16.925 7.830 1.00 0.00 +ATOM 1140 M HOH A 285 8.041 16.834 8.630 1.00 0.00 +ATOM 1141 O HOH A 286 6.748 8.693 3.437 1.00 0.00 +ATOM 1142 H1 HOH A 286 7.432 8.304 3.963 1.00 0.00 +ATOM 1143 H2 HOH A 286 7.108 9.214 2.564 1.00 0.00 +ATOM 1144 M HOH A 286 6.885 8.710 3.391 1.00 0.00 +ATOM 1145 O HOH A 287 4.166 9.074 1.208 1.00 0.00 +ATOM 1146 H1 HOH A 287 4.320 8.351 1.985 1.00 0.00 +ATOM 1147 H2 HOH A 287 3.867 9.802 1.836 1.00 0.00 +ATOM 1148 M HOH A 287 4.147 9.074 1.394 1.00 0.00 +ATOM 1149 O HOH A 288 19.373 26.214 13.329 1.00 0.00 +ATOM 1150 H1 HOH A 288 18.454 26.053 13.357 1.00 0.00 +ATOM 1151 H2 HOH A 288 19.579 25.790 12.492 1.00 0.00 +ATOM 1152 M HOH A 288 19.279 26.137 13.222 1.00 0.00 +ATOM 1153 O HOH A 289 6.160 0.487 19.791 1.00 0.00 +ATOM 1154 H1 HOH A 289 5.312 0.413 20.217 1.00 0.00 +ATOM 1155 H2 HOH A 289 6.386 1.376 19.964 1.00 0.00 +ATOM 1156 M HOH A 289 6.078 0.595 19.870 1.00 0.00 +ATOM 1157 O HOH A 290 25.353 12.679 5.106 1.00 0.00 +ATOM 1158 H1 HOH A 290 25.255 11.829 5.562 1.00 0.00 +ATOM 1159 H2 HOH A 290 25.748 13.236 5.909 1.00 0.00 +ATOM 1160 M HOH A 290 25.393 12.640 5.272 1.00 0.00 +ATOM 1161 O HOH A 291 8.431 24.025 29.892 1.00 0.00 +ATOM 1162 H1 HOH A 291 8.489 23.421 30.630 1.00 0.00 +ATOM 1163 H2 HOH A 291 7.593 24.130 29.501 1.00 0.00 +ATOM 1164 M HOH A 291 8.328 23.959 29.937 1.00 0.00 +ATOM 1165 O HOH A 292 15.211 7.661 21.249 1.00 0.00 +ATOM 1166 H1 HOH A 292 14.219 7.708 21.090 1.00 0.00 +ATOM 1167 H2 HOH A 292 15.221 7.093 21.894 1.00 0.00 +ATOM 1168 M HOH A 292 15.082 7.592 21.313 1.00 0.00 +ATOM 1169 O HOH A 293 30.764 20.461 20.197 1.00 0.00 +ATOM 1170 H1 HOH A 293 30.505 19.495 20.104 1.00 0.00 +ATOM 1171 H2 HOH A 293 31.197 20.791 19.490 1.00 0.00 +ATOM 1172 M HOH A 293 30.787 20.377 20.091 1.00 0.00 +ATOM 1173 O HOH A 294 22.714 30.608 4.007 1.00 0.00 +ATOM 1174 H1 HOH A 294 23.458 30.892 3.354 1.00 0.00 +ATOM 1175 H2 HOH A 294 22.991 29.844 4.576 1.00 0.00 +ATOM 1176 M HOH A 294 22.849 30.545 3.996 1.00 0.00 +ATOM 1177 O HOH A 295 22.050 10.176 14.620 1.00 0.00 +ATOM 1178 H1 HOH A 295 22.156 9.273 14.932 1.00 0.00 +ATOM 1179 H2 HOH A 295 21.984 10.872 15.361 1.00 0.00 +ATOM 1180 M HOH A 295 22.055 10.149 14.759 1.00 0.00 +ATOM 1181 O HOH A 296 14.473 16.073 5.995 1.00 0.00 +ATOM 1182 H1 HOH A 296 14.414 16.638 5.261 1.00 0.00 +ATOM 1183 H2 HOH A 296 15.299 15.896 5.990 1.00 0.00 +ATOM 1184 M HOH A 296 14.574 16.124 5.897 1.00 0.00 +ATOM 1185 O HOH A 297 23.532 10.981 18.971 1.00 0.00 +ATOM 1186 H1 HOH A 297 23.141 11.289 19.738 1.00 0.00 +ATOM 1187 H2 HOH A 297 23.399 9.892 18.974 1.00 0.00 +ATOM 1188 M HOH A 297 23.463 10.878 19.073 1.00 0.00 +ATOM 1189 O HOH A 298 24.597 16.238 7.525 1.00 0.00 +ATOM 1190 H1 HOH A 298 25.232 16.643 8.122 1.00 0.00 +ATOM 1191 H2 HOH A 298 25.272 16.096 6.869 1.00 0.00 +ATOM 1192 M HOH A 298 24.770 16.273 7.517 1.00 0.00 +ATOM 1193 O HOH A 299 12.262 30.852 23.266 1.00 0.00 +ATOM 1194 H1 HOH A 299 12.851 31.170 23.826 1.00 0.00 +ATOM 1195 H2 HOH A 299 12.023 30.139 23.698 1.00 0.00 +ATOM 1196 M HOH A 299 12.308 30.800 23.397 1.00 0.00 +ATOM 1197 O HOH A 300 9.496 9.300 18.159 1.00 0.00 +ATOM 1198 H1 HOH A 300 9.480 10.191 18.131 1.00 0.00 +ATOM 1199 H2 HOH A 300 8.509 9.090 18.004 1.00 0.00 +ATOM 1200 M HOH A 300 9.363 9.390 18.135 1.00 0.00 +ATOM 1201 O HOH A 301 22.153 20.251 17.977 1.00 0.00 +ATOM 1202 H1 HOH A 301 21.850 21.043 18.610 1.00 0.00 +ATOM 1203 H2 HOH A 301 21.974 20.550 17.057 1.00 0.00 +ATOM 1204 M HOH A 301 22.089 20.395 17.939 1.00 0.00 +ATOM 1205 O HOH A 302 8.014 22.443 5.087 1.00 0.00 +ATOM 1206 H1 HOH A 302 7.559 23.142 5.120 1.00 0.00 +ATOM 1207 H2 HOH A 302 8.303 22.432 5.982 1.00 0.00 +ATOM 1208 M HOH A 302 7.992 22.534 5.209 1.00 0.00 +ATOM 1209 O HOH A 303 8.415 9.693 1.277 1.00 0.00 +ATOM 1210 H1 HOH A 303 8.606 10.521 1.656 1.00 0.00 +ATOM 1211 H2 HOH A 303 9.010 9.078 1.542 1.00 0.00 +ATOM 1212 M HOH A 303 8.519 9.721 1.362 1.00 0.00 +ATOM 1213 O HOH A 304 9.176 18.577 15.533 1.00 0.00 +ATOM 1214 H1 HOH A 304 9.969 18.565 15.267 1.00 0.00 +ATOM 1215 H2 HOH A 304 8.745 19.354 15.176 1.00 0.00 +ATOM 1216 M HOH A 304 9.223 18.678 15.451 1.00 0.00 +ATOM 1217 O HOH A 305 15.847 14.020 8.192 1.00 0.00 +ATOM 1218 H1 HOH A 305 16.398 14.592 7.466 1.00 0.00 +ATOM 1219 H2 HOH A 305 15.631 14.688 8.881 1.00 0.00 +ATOM 1220 M HOH A 305 15.891 14.183 8.187 1.00 0.00 +ATOM 1221 O HOH A 306 9.460 4.012 5.014 1.00 0.00 +ATOM 1222 H1 HOH A 306 10.400 4.019 4.985 1.00 0.00 +ATOM 1223 H2 HOH A 306 9.017 3.858 4.240 1.00 0.00 +ATOM 1224 M HOH A 306 9.526 3.993 4.908 1.00 0.00 +ATOM 1225 O HOH A 307 11.769 1.673 3.890 1.00 0.00 +ATOM 1226 H1 HOH A 307 10.892 1.102 3.705 1.00 0.00 +ATOM 1227 H2 HOH A 307 12.034 1.689 4.698 1.00 0.00 +ATOM 1228 M HOH A 307 11.688 1.600 3.972 1.00 0.00 +ATOM 1229 O HOH A 308 24.076 18.461 30.204 1.00 0.00 +ATOM 1230 H1 HOH A 308 23.402 18.740 29.722 1.00 0.00 +ATOM 1231 H2 HOH A 308 24.854 18.519 29.621 1.00 0.00 +ATOM 1232 M HOH A 308 24.090 18.505 30.063 1.00 0.00 +ATOM 1233 O HOH A 309 22.130 7.493 15.316 1.00 0.00 +ATOM 1234 H1 HOH A 309 21.438 7.177 16.057 1.00 0.00 +ATOM 1235 H2 HOH A 309 23.046 7.420 15.605 1.00 0.00 +ATOM 1236 M HOH A 309 22.160 7.442 15.452 1.00 0.00 +ATOM 1237 O HOH A 310 5.802 8.980 8.163 1.00 0.00 +ATOM 1238 H1 HOH A 310 6.779 8.846 8.050 1.00 0.00 +ATOM 1239 H2 HOH A 310 5.855 9.648 8.933 1.00 0.00 +ATOM 1240 M HOH A 310 5.938 9.051 8.250 1.00 0.00 +ATOM 1241 O HOH A 311 0.255 28.622 7.798 1.00 0.00 +ATOM 1242 H1 HOH A 311 0.662 28.106 8.578 1.00 0.00 +ATOM 1243 H2 HOH A 311 0.854 28.349 6.979 1.00 0.00 +ATOM 1244 M HOH A 311 0.387 28.518 7.793 1.00 0.00 +ATOM 1245 O HOH A 312 2.944 11.360 2.346 1.00 0.00 +ATOM 1246 H1 HOH A 312 2.168 11.833 2.050 1.00 0.00 +ATOM 1247 H2 HOH A 312 3.784 12.020 2.177 1.00 0.00 +ATOM 1248 M HOH A 312 2.952 11.510 2.285 1.00 0.00 +ATOM 1249 O HOH A 313 10.259 8.644 23.000 1.00 0.00 +ATOM 1250 H1 HOH A 313 9.672 9.000 22.354 1.00 0.00 +ATOM 1251 H2 HOH A 313 11.089 8.860 22.527 1.00 0.00 +ATOM 1252 M HOH A 313 10.291 8.719 22.853 1.00 0.00 +ATOM 1253 O HOH A 314 22.758 7.725 29.409 1.00 0.00 +ATOM 1254 H1 HOH A 314 22.543 7.863 30.406 1.00 0.00 +ATOM 1255 H2 HOH A 314 22.700 6.782 29.149 1.00 0.00 +ATOM 1256 M HOH A 314 22.722 7.619 29.506 1.00 0.00 +ATOM 1257 O HOH A 315 9.093 22.338 19.020 1.00 0.00 +ATOM 1258 H1 HOH A 315 9.599 23.300 19.150 1.00 0.00 +ATOM 1259 H2 HOH A 315 8.324 22.226 19.692 1.00 0.00 +ATOM 1260 M HOH A 315 9.058 22.450 19.126 1.00 0.00 +ATOM 1261 O HOH A 316 19.220 19.602 29.016 1.00 0.00 +ATOM 1262 H1 HOH A 316 19.476 19.149 29.902 1.00 0.00 +ATOM 1263 H2 HOH A 316 19.207 20.509 29.457 1.00 0.00 +ATOM 1264 M HOH A 316 19.252 19.662 29.191 1.00 0.00 +ATOM 1265 O HOH A 317 23.696 26.233 12.827 1.00 0.00 +ATOM 1266 H1 HOH A 317 23.569 27.014 12.503 1.00 0.00 +ATOM 1267 H2 HOH A 317 22.969 25.639 12.622 1.00 0.00 +ATOM 1268 M HOH A 317 23.583 26.258 12.757 1.00 0.00 +ATOM 1269 O HOH A 318 17.815 18.988 13.525 1.00 0.00 +ATOM 1270 H1 HOH A 318 18.215 19.595 14.346 1.00 0.00 +ATOM 1271 H2 HOH A 318 16.884 19.237 13.337 1.00 0.00 +ATOM 1272 M HOH A 318 17.745 19.101 13.608 1.00 0.00 +ATOM 1273 O HOH A 319 26.184 22.610 11.509 1.00 0.00 +ATOM 1274 H1 HOH A 319 26.819 21.916 12.056 1.00 0.00 +ATOM 1275 H2 HOH A 319 26.165 23.512 11.774 1.00 0.00 +ATOM 1276 M HOH A 319 26.265 22.637 11.616 1.00 0.00 +ATOM 1277 O HOH A 320 5.973 5.598 7.869 1.00 0.00 +ATOM 1278 H1 HOH A 320 5.067 5.430 7.830 1.00 0.00 +ATOM 1279 H2 HOH A 320 6.411 5.505 6.940 1.00 0.00 +ATOM 1280 M HOH A 320 5.911 5.564 7.741 1.00 0.00 +ATOM 1281 O HOH A 321 21.067 21.193 10.604 1.00 0.00 +ATOM 1282 H1 HOH A 321 20.389 20.539 10.709 1.00 0.00 +ATOM 1283 H2 HOH A 321 21.582 20.979 11.365 1.00 0.00 +ATOM 1284 M HOH A 321 21.046 21.079 10.719 1.00 0.00 +ATOM 1285 O HOH A 322 19.543 13.703 28.946 1.00 0.00 +ATOM 1286 H1 HOH A 322 20.380 13.623 29.258 1.00 0.00 +ATOM 1287 H2 HOH A 322 19.321 13.173 28.184 1.00 0.00 +ATOM 1288 M HOH A 322 19.624 13.623 28.887 1.00 0.00 +ATOM 1289 O HOH A 323 5.036 22.770 12.727 1.00 0.00 +ATOM 1290 H1 HOH A 323 4.713 23.595 12.210 1.00 0.00 +ATOM 1291 H2 HOH A 323 4.830 22.131 12.100 1.00 0.00 +ATOM 1292 M HOH A 323 4.966 22.794 12.576 1.00 0.00 +ATOM 1293 O HOH A 324 23.320 6.681 26.488 1.00 0.00 +ATOM 1294 H1 HOH A 324 23.082 7.570 25.976 1.00 0.00 +ATOM 1295 H2 HOH A 324 23.711 7.033 27.287 1.00 0.00 +ATOM 1296 M HOH A 324 23.340 6.845 26.526 1.00 0.00 +ATOM 1297 O HOH A 325 25.977 11.278 17.566 1.00 0.00 +ATOM 1298 H1 HOH A 325 25.671 10.457 17.011 1.00 0.00 +ATOM 1299 H2 HOH A 325 24.993 11.421 17.842 1.00 0.00 +ATOM 1300 M HOH A 325 25.807 11.189 17.529 1.00 0.00 +ATOM 1301 O HOH A 326 28.204 19.873 10.502 1.00 0.00 +ATOM 1302 H1 HOH A 326 28.125 20.172 11.503 1.00 0.00 +ATOM 1303 H2 HOH A 326 27.477 20.210 9.846 1.00 0.00 +ATOM 1304 M HOH A 326 28.098 19.957 10.547 1.00 0.00 +ATOM 1305 O HOH A 327 7.816 13.232 10.942 1.00 0.00 +ATOM 1306 H1 HOH A 327 7.579 13.672 10.216 1.00 0.00 +ATOM 1307 H2 HOH A 327 7.509 13.888 11.720 1.00 0.00 +ATOM 1308 M HOH A 327 7.744 13.377 10.949 1.00 0.00 +ATOM 1309 O HOH A 328 29.598 4.342 16.657 1.00 0.00 +ATOM 1310 H1 HOH A 328 29.984 4.704 15.848 1.00 0.00 +ATOM 1311 H2 HOH A 328 30.555 3.804 16.968 1.00 0.00 +ATOM 1312 M HOH A 328 29.775 4.318 16.592 1.00 0.00 +ATOM 1313 O HOH A 329 0.941 13.136 2.310 1.00 0.00 +ATOM 1314 H1 HOH A 329 0.509 12.910 1.361 1.00 0.00 +ATOM 1315 H2 HOH A 329 1.057 14.115 2.272 1.00 0.00 +ATOM 1316 M HOH A 329 0.899 13.236 2.180 1.00 0.00 +ATOM 1317 O HOH A 330 27.833 7.951 20.166 1.00 0.00 +ATOM 1318 H1 HOH A 330 27.048 8.378 20.761 1.00 0.00 +ATOM 1319 H2 HOH A 330 28.647 7.756 20.617 1.00 0.00 +ATOM 1320 M HOH A 330 27.837 7.982 20.304 1.00 0.00 +ATOM 1321 O HOH A 331 8.862 4.275 2.219 1.00 0.00 +ATOM 1322 H1 HOH A 331 8.775 3.413 1.583 1.00 0.00 +ATOM 1323 H2 HOH A 331 9.278 4.982 1.705 1.00 0.00 +ATOM 1324 M HOH A 331 8.905 4.254 2.067 1.00 0.00 +ATOM 1325 O HOH A 332 28.871 5.579 4.317 1.00 0.00 +ATOM 1326 H1 HOH A 332 29.051 5.092 5.149 1.00 0.00 +ATOM 1327 H2 HOH A 332 28.869 4.753 3.728 1.00 0.00 +ATOM 1328 M HOH A 332 28.894 5.406 4.349 1.00 0.00 +ATOM 1329 O HOH A 333 0.426 19.977 12.937 1.00 0.00 +ATOM 1330 H1 HOH A 333 0.032 20.083 13.672 1.00 0.00 +ATOM 1331 H2 HOH A 333 0.517 20.869 12.620 1.00 0.00 +ATOM 1332 M HOH A 333 0.386 20.109 12.992 1.00 0.00 +ATOM 1333 O HOH A 334 14.315 16.035 15.855 1.00 0.00 +ATOM 1334 H1 HOH A 334 14.386 16.821 15.076 1.00 0.00 +ATOM 1335 H2 HOH A 334 14.917 16.107 16.542 1.00 0.00 +ATOM 1336 M HOH A 334 14.404 16.148 15.843 1.00 0.00 +ATOM 1337 O HOH A 335 10.042 8.957 13.099 1.00 0.00 +ATOM 1338 H1 HOH A 335 10.063 8.033 12.747 1.00 0.00 +ATOM 1339 H2 HOH A 335 9.818 9.659 12.183 1.00 0.00 +ATOM 1340 M HOH A 335 10.015 8.928 12.932 1.00 0.00 +ATOM 1341 O HOH A 336 30.041 20.234 6.438 1.00 0.00 +ATOM 1342 H1 HOH A 336 30.408 20.220 5.505 1.00 0.00 +ATOM 1343 H2 HOH A 336 30.637 19.827 6.991 1.00 0.00 +ATOM 1344 M HOH A 336 30.168 20.178 6.388 1.00 0.00 +ATOM 1345 O HOH A 337 20.213 0.485 27.185 1.00 0.00 +ATOM 1346 H1 HOH A 337 21.006 0.128 27.455 1.00 0.00 +ATOM 1347 H2 HOH A 337 19.555 0.105 26.763 1.00 0.00 +ATOM 1348 M HOH A 337 20.231 0.388 27.165 1.00 0.00 +ATOM 1349 O HOH A 338 11.577 18.678 29.550 1.00 0.00 +ATOM 1350 H1 HOH A 338 12.164 18.846 30.206 1.00 0.00 +ATOM 1351 H2 HOH A 338 11.992 18.025 29.167 1.00 0.00 +ATOM 1352 M HOH A 338 11.709 18.614 29.586 1.00 0.00 +ATOM 1353 O HOH A 339 27.756 24.315 19.177 1.00 0.00 +ATOM 1354 H1 HOH A 339 28.783 24.533 19.153 1.00 0.00 +ATOM 1355 H2 HOH A 339 27.816 23.556 19.874 1.00 0.00 +ATOM 1356 M HOH A 339 27.899 24.244 19.266 1.00 0.00 +ATOM 1357 O HOH A 340 16.764 5.332 23.689 1.00 0.00 +ATOM 1358 H1 HOH A 340 17.630 4.888 23.594 1.00 0.00 +ATOM 1359 H2 HOH A 340 16.155 4.992 23.086 1.00 0.00 +ATOM 1360 M HOH A 340 16.798 5.228 23.597 1.00 0.00 +ATOM 1361 O HOH A 341 21.503 24.260 12.228 1.00 0.00 +ATOM 1362 H1 HOH A 341 22.123 23.515 11.933 1.00 0.00 +ATOM 1363 H2 HOH A 341 21.063 24.090 13.002 1.00 0.00 +ATOM 1364 M HOH A 341 21.527 24.140 12.291 1.00 0.00 +ATOM 1365 O HOH A 342 30.261 12.959 26.459 1.00 0.00 +ATOM 1366 H1 HOH A 342 29.702 12.270 26.287 1.00 0.00 +ATOM 1367 H2 HOH A 342 30.995 12.910 25.682 1.00 0.00 +ATOM 1368 M HOH A 342 30.284 12.862 26.334 1.00 0.00 +ATOM 1369 O HOH A 343 9.643 23.125 16.441 1.00 0.00 +ATOM 1370 H1 HOH A 343 9.504 24.124 16.105 1.00 0.00 +ATOM 1371 H2 HOH A 343 9.285 23.020 17.306 1.00 0.00 +ATOM 1372 M HOH A 343 9.577 23.243 16.511 1.00 0.00 +ATOM 1373 O HOH A 344 25.572 19.351 13.767 1.00 0.00 +ATOM 1374 H1 HOH A 344 25.489 19.191 12.790 1.00 0.00 +ATOM 1375 H2 HOH A 344 25.518 18.578 14.280 1.00 0.00 +ATOM 1376 M HOH A 344 25.554 19.228 13.706 1.00 0.00 +ATOM 1377 O HOH A 345 16.269 27.569 6.898 1.00 0.00 +ATOM 1378 H1 HOH A 345 16.211 27.948 5.971 1.00 0.00 +ATOM 1379 H2 HOH A 345 15.665 28.205 7.517 1.00 0.00 +ATOM 1380 M HOH A 345 16.182 27.703 6.857 1.00 0.00 +ATOM 1381 O HOH A 346 26.364 21.933 17.789 1.00 0.00 +ATOM 1382 H1 HOH A 346 26.791 21.148 17.948 1.00 0.00 +ATOM 1383 H2 HOH A 346 26.643 22.775 18.023 1.00 0.00 +ATOM 1384 M HOH A 346 26.457 21.940 17.841 1.00 0.00 +ATOM 1385 O HOH A 347 3.239 3.410 19.329 1.00 0.00 +ATOM 1386 H1 HOH A 347 3.737 4.054 19.971 1.00 0.00 +ATOM 1387 H2 HOH A 347 2.903 2.665 19.959 1.00 0.00 +ATOM 1388 M HOH A 347 3.261 3.397 19.497 1.00 0.00 +ATOM 1389 O HOH A 348 16.058 3.310 14.728 1.00 0.00 +ATOM 1390 H1 HOH A 348 15.805 2.466 15.254 1.00 0.00 +ATOM 1391 H2 HOH A 348 15.989 4.032 15.227 1.00 0.00 +ATOM 1392 M HOH A 348 16.015 3.294 14.863 1.00 0.00 +ATOM 1393 O HOH A 349 19.448 24.017 23.245 1.00 0.00 +ATOM 1394 H1 HOH A 349 18.980 24.748 23.296 1.00 0.00 +ATOM 1395 H2 HOH A 349 20.004 24.378 22.477 1.00 0.00 +ATOM 1396 M HOH A 349 19.459 24.161 23.150 1.00 0.00 +ATOM 1397 O HOH A 350 19.047 25.271 16.542 1.00 0.00 +ATOM 1398 H1 HOH A 350 18.311 25.593 16.042 1.00 0.00 +ATOM 1399 H2 HOH A 350 19.722 25.196 15.683 1.00 0.00 +ATOM 1400 M HOH A 350 19.039 25.303 16.363 1.00 0.00 +ATOM 1401 O HOH A 351 29.427 4.024 6.334 1.00 0.00 +ATOM 1402 H1 HOH A 351 29.423 3.293 5.669 1.00 0.00 +ATOM 1403 H2 HOH A 351 28.784 3.883 7.069 1.00 0.00 +ATOM 1404 M HOH A 351 29.341 3.909 6.343 1.00 0.00 +ATOM 1405 O HOH A 352 25.688 4.984 28.348 1.00 0.00 +ATOM 1406 H1 HOH A 352 26.420 5.322 28.826 1.00 0.00 +ATOM 1407 H2 HOH A 352 25.613 5.579 27.442 1.00 0.00 +ATOM 1408 M HOH A 352 25.775 5.107 28.292 1.00 0.00 +ATOM 1409 O HOH A 353 1.209 3.920 12.958 1.00 0.00 +ATOM 1410 H1 HOH A 353 1.500 3.119 13.449 1.00 0.00 +ATOM 1411 H2 HOH A 353 0.490 3.572 12.248 1.00 0.00 +ATOM 1412 M HOH A 353 1.152 3.769 12.929 1.00 0.00 +ATOM 1413 O HOH A 354 1.177 1.225 3.387 1.00 0.00 +ATOM 1414 H1 HOH A 354 0.482 0.883 2.842 1.00 0.00 +ATOM 1415 H2 HOH A 354 1.191 0.659 4.288 1.00 0.00 +ATOM 1416 M HOH A 354 1.087 1.105 3.434 1.00 0.00 +ATOM 1417 O HOH A 355 9.281 19.090 21.576 1.00 0.00 +ATOM 1418 H1 HOH A 355 9.873 19.807 21.546 1.00 0.00 +ATOM 1419 H2 HOH A 355 8.518 19.579 21.742 1.00 0.00 +ATOM 1420 M HOH A 355 9.258 19.249 21.594 1.00 0.00 +ATOM 1421 O HOH A 356 28.869 29.395 1.600 1.00 0.00 +ATOM 1422 H1 HOH A 356 29.258 29.190 0.891 1.00 0.00 +ATOM 1423 H2 HOH A 356 29.601 29.015 2.095 1.00 0.00 +ATOM 1424 M HOH A 356 29.017 29.318 1.571 1.00 0.00 +ATOM 1425 O HOH A 357 30.656 7.418 5.525 1.00 0.00 +ATOM 1426 H1 HOH A 357 30.133 6.656 5.186 1.00 0.00 +ATOM 1427 H2 HOH A 357 31.369 6.931 5.855 1.00 0.00 +ATOM 1428 M HOH A 357 30.681 7.253 5.524 1.00 0.00 +ATOM 1429 O HOH A 358 3.772 3.003 10.358 1.00 0.00 +ATOM 1430 H1 HOH A 358 4.640 2.749 10.560 1.00 0.00 +ATOM 1431 H2 HOH A 358 3.704 3.541 9.383 1.00 0.00 +ATOM 1432 M HOH A 358 3.878 3.040 10.256 1.00 0.00 +ATOM 1433 O HOH A 359 26.931 10.526 6.369 1.00 0.00 +ATOM 1434 H1 HOH A 359 27.959 10.713 6.187 1.00 0.00 +ATOM 1435 H2 HOH A 359 26.784 9.834 5.620 1.00 0.00 +ATOM 1436 M HOH A 359 27.047 10.460 6.246 1.00 0.00 +ATOM 1437 O HOH A 360 23.923 23.206 27.587 1.00 0.00 +ATOM 1438 H1 HOH A 360 24.124 22.206 27.820 1.00 0.00 +ATOM 1439 H2 HOH A 360 23.046 23.007 27.882 1.00 0.00 +ATOM 1440 M HOH A 360 23.834 23.048 27.657 1.00 0.00 +ATOM 1441 O HOH A 361 8.270 7.839 28.596 1.00 0.00 +ATOM 1442 H1 HOH A 361 8.723 8.547 29.134 1.00 0.00 +ATOM 1443 H2 HOH A 361 7.556 8.310 28.062 1.00 0.00 +ATOM 1444 M HOH A 361 8.235 7.995 28.596 1.00 0.00 +ATOM 1445 O HOH A 362 23.739 14.518 9.561 1.00 0.00 +ATOM 1446 H1 HOH A 362 24.631 14.280 9.698 1.00 0.00 +ATOM 1447 H2 HOH A 362 23.424 14.977 8.783 1.00 0.00 +ATOM 1448 M HOH A 362 23.815 14.547 9.477 1.00 0.00 +ATOM 1449 O HOH A 363 18.490 5.451 9.592 1.00 0.00 +ATOM 1450 H1 HOH A 363 19.471 5.738 9.470 1.00 0.00 +ATOM 1451 H2 HOH A 363 18.085 6.081 10.244 1.00 0.00 +ATOM 1452 M HOH A 363 18.566 5.572 9.662 1.00 0.00 +ATOM 1453 O HOH A 364 29.633 22.299 30.732 1.00 0.00 +ATOM 1454 H1 HOH A 364 29.833 21.391 30.460 1.00 0.00 +ATOM 1455 H2 HOH A 364 30.289 22.308 31.565 1.00 0.00 +ATOM 1456 M HOH A 364 29.746 22.181 30.806 1.00 0.00 +ATOM 1457 O HOH A 365 20.838 26.176 0.562 1.00 0.00 +ATOM 1458 H1 HOH A 365 19.823 25.749 0.567 1.00 0.00 +ATOM 1459 H2 HOH A 365 20.918 26.158 -0.405 1.00 0.00 +ATOM 1460 M HOH A 365 20.715 26.117 0.435 1.00 0.00 +ATOM 1461 O HOH A 366 12.205 8.703 18.944 1.00 0.00 +ATOM 1462 H1 HOH A 366 12.939 8.506 18.448 1.00 0.00 +ATOM 1463 H2 HOH A 366 11.411 8.672 18.418 1.00 0.00 +ATOM 1464 M HOH A 366 12.197 8.673 18.809 1.00 0.00 +ATOM 1465 O HOH A 367 16.933 14.922 5.613 1.00 0.00 +ATOM 1466 H1 HOH A 367 16.903 14.326 4.869 1.00 0.00 +ATOM 1467 H2 HOH A 367 17.838 15.246 5.629 1.00 0.00 +ATOM 1468 M HOH A 367 17.049 14.886 5.517 1.00 0.00 +ATOM 1469 O HOH A 368 2.246 6.776 30.276 1.00 0.00 +ATOM 1470 H1 HOH A 368 1.370 7.185 29.935 1.00 0.00 +ATOM 1471 H2 HOH A 368 2.084 7.297 31.065 1.00 0.00 +ATOM 1472 M HOH A 368 2.109 6.899 30.335 1.00 0.00 +ATOM 1473 O HOH A 369 20.626 28.677 13.756 1.00 0.00 +ATOM 1474 H1 HOH A 369 20.270 27.796 13.977 1.00 0.00 +ATOM 1475 H2 HOH A 369 20.158 29.209 13.064 1.00 0.00 +ATOM 1476 M HOH A 369 20.517 28.631 13.694 1.00 0.00 +ATOM 1477 O HOH A 370 0.634 30.641 16.503 1.00 0.00 +ATOM 1478 H1 HOH A 370 0.858 31.215 15.675 1.00 0.00 +ATOM 1479 H2 HOH A 370 -0.129 31.184 16.717 1.00 0.00 +ATOM 1480 M HOH A 370 0.563 30.789 16.422 1.00 0.00 +ATOM 1481 O HOH A 371 8.269 21.023 15.305 1.00 0.00 +ATOM 1482 H1 HOH A 371 7.639 20.959 15.989 1.00 0.00 +ATOM 1483 H2 HOH A 371 8.607 22.022 15.150 1.00 0.00 +ATOM 1484 M HOH A 371 8.231 21.146 15.375 1.00 0.00 +ATOM 1485 O HOH A 372 0.859 22.783 12.442 1.00 0.00 +ATOM 1486 H1 HOH A 372 0.241 23.484 12.142 1.00 0.00 +ATOM 1487 H2 HOH A 372 1.255 22.496 11.651 1.00 0.00 +ATOM 1488 M HOH A 372 0.830 22.838 12.298 1.00 0.00 +ATOM 1489 O HOH A 373 30.607 5.641 1.824 1.00 0.00 +ATOM 1490 H1 HOH A 373 31.116 6.518 2.008 1.00 0.00 +ATOM 1491 H2 HOH A 373 30.712 5.553 0.953 1.00 0.00 +ATOM 1492 M HOH A 373 30.688 5.746 1.733 1.00 0.00 +ATOM 1493 O HOH A 374 2.287 15.686 2.883 1.00 0.00 +ATOM 1494 H1 HOH A 374 1.455 16.161 2.295 1.00 0.00 +ATOM 1495 H2 HOH A 374 1.966 15.358 3.718 1.00 0.00 +ATOM 1496 M HOH A 374 2.135 15.706 2.915 1.00 0.00 +ATOM 1497 O HOH A 375 27.501 13.865 0.234 1.00 0.00 +ATOM 1498 H1 HOH A 375 28.340 13.591 0.284 1.00 0.00 +ATOM 1499 H2 HOH A 375 26.990 13.051 0.608 1.00 0.00 +ATOM 1500 M HOH A 375 27.545 13.721 0.290 1.00 0.00 +ATOM 1501 O HOH A 376 23.978 23.657 16.681 1.00 0.00 +ATOM 1502 H1 HOH A 376 24.939 23.656 16.841 1.00 0.00 +ATOM 1503 H2 HOH A 376 24.040 24.541 16.387 1.00 0.00 +ATOM 1504 M HOH A 376 24.113 23.774 16.663 1.00 0.00 +ATOM 1505 O HOH A 377 10.907 5.834 0.973 1.00 0.00 +ATOM 1506 H1 HOH A 377 10.807 6.662 1.538 1.00 0.00 +ATOM 1507 H2 HOH A 377 10.969 6.048 0.053 1.00 0.00 +ATOM 1508 M HOH A 377 10.902 5.971 0.926 1.00 0.00 +ATOM 1509 O HOH A 378 11.403 23.433 2.546 1.00 0.00 +ATOM 1510 H1 HOH A 378 11.103 24.222 2.046 1.00 0.00 +ATOM 1511 H2 HOH A 378 12.353 22.979 2.319 1.00 0.00 +ATOM 1512 M HOH A 378 11.489 23.478 2.450 1.00 0.00 +ATOM 1513 O HOH A 379 19.031 9.888 12.381 1.00 0.00 +ATOM 1514 H1 HOH A 379 18.423 9.337 11.875 1.00 0.00 +ATOM 1515 H2 HOH A 379 19.707 9.225 12.469 1.00 0.00 +ATOM 1516 M HOH A 379 19.040 9.728 12.326 1.00 0.00 +ATOM 1517 O HOH A 380 7.769 4.747 9.932 1.00 0.00 +ATOM 1518 H1 HOH A 380 7.255 5.097 9.181 1.00 0.00 +ATOM 1519 H2 HOH A 380 8.486 4.290 9.384 1.00 0.00 +ATOM 1520 M HOH A 380 7.796 4.732 9.761 1.00 0.00 +ATOM 1521 O HOH A 381 28.808 17.350 28.587 1.00 0.00 +ATOM 1522 H1 HOH A 381 28.352 18.143 28.188 1.00 0.00 +ATOM 1523 H2 HOH A 381 28.470 16.654 27.999 1.00 0.00 +ATOM 1524 M HOH A 381 28.703 17.363 28.456 1.00 0.00 +ATOM 1525 O HOH A 382 23.383 24.288 5.716 1.00 0.00 +ATOM 1526 H1 HOH A 382 22.732 23.670 6.269 1.00 0.00 +ATOM 1527 H2 HOH A 382 23.481 25.060 6.220 1.00 0.00 +ATOM 1528 M HOH A 382 23.310 24.308 5.855 1.00 0.00 +ATOM 1529 O HOH A 383 1.168 2.828 6.600 1.00 0.00 +ATOM 1530 H1 HOH A 383 1.093 1.787 6.548 1.00 0.00 +ATOM 1531 H2 HOH A 383 0.287 3.335 6.163 1.00 0.00 +ATOM 1532 M HOH A 383 1.042 2.758 6.535 1.00 0.00 +ATOM 1533 O HOH A 384 19.582 18.821 11.225 1.00 0.00 +ATOM 1534 H1 HOH A 384 19.136 18.465 10.404 1.00 0.00 +ATOM 1535 H2 HOH A 384 18.716 19.064 11.569 1.00 0.00 +ATOM 1536 M HOH A 384 19.409 18.806 11.162 1.00 0.00 +ATOM 1537 O HOH A 385 10.534 25.770 1.361 1.00 0.00 +ATOM 1538 H1 HOH A 385 9.713 25.594 1.946 1.00 0.00 +ATOM 1539 H2 HOH A 385 10.633 26.696 1.621 1.00 0.00 +ATOM 1540 M HOH A 385 10.439 25.869 1.473 1.00 0.00 +ATOM 1541 O HOH A 386 27.016 23.367 14.912 1.00 0.00 +ATOM 1542 H1 HOH A 386 26.151 22.898 14.703 1.00 0.00 +ATOM 1543 H2 HOH A 386 27.661 22.809 15.317 1.00 0.00 +ATOM 1544 M HOH A 386 26.987 23.231 14.938 1.00 0.00 +ATOM 1545 O HOH A 387 25.890 9.459 27.253 1.00 0.00 +ATOM 1546 H1 HOH A 387 25.053 9.641 27.647 1.00 0.00 +ATOM 1547 H2 HOH A 387 26.081 8.642 26.827 1.00 0.00 +ATOM 1548 M HOH A 387 25.805 9.375 27.248 1.00 0.00 +ATOM 1549 O HOH A 388 9.303 30.654 15.679 1.00 0.00 +ATOM 1550 H1 HOH A 388 8.926 30.974 16.591 1.00 0.00 +ATOM 1551 H2 HOH A 388 8.583 30.980 15.112 1.00 0.00 +ATOM 1552 M HOH A 388 9.159 30.739 15.724 1.00 0.00 +ATOM 1553 O HOH A 389 19.039 6.764 21.852 1.00 0.00 +ATOM 1554 H1 HOH A 389 19.783 6.084 22.018 1.00 0.00 +ATOM 1555 H2 HOH A 389 18.304 6.350 21.261 1.00 0.00 +ATOM 1556 M HOH A 389 19.040 6.620 21.796 1.00 0.00 +ATOM 1557 O HOH A 390 19.218 3.274 27.956 1.00 0.00 +ATOM 1558 H1 HOH A 390 19.495 3.982 27.414 1.00 0.00 +ATOM 1559 H2 HOH A 390 19.548 2.421 27.765 1.00 0.00 +ATOM 1560 M HOH A 390 19.298 3.255 27.859 1.00 0.00 +ATOM 1561 O HOH A 391 23.374 24.705 19.448 1.00 0.00 +ATOM 1562 H1 HOH A 391 24.023 24.406 19.920 1.00 0.00 +ATOM 1563 H2 HOH A 391 23.481 24.301 18.620 1.00 0.00 +ATOM 1564 M HOH A 391 23.474 24.612 19.401 1.00 0.00 +ATOM 1565 O HOH A 392 10.827 15.371 3.955 1.00 0.00 +ATOM 1566 H1 HOH A 392 11.428 16.040 3.668 1.00 0.00 +ATOM 1567 H2 HOH A 392 10.942 15.229 4.944 1.00 0.00 +ATOM 1568 M HOH A 392 10.922 15.441 4.048 1.00 0.00 +ATOM 1569 O HOH A 393 2.475 28.040 9.872 1.00 0.00 +ATOM 1570 H1 HOH A 393 2.851 27.133 9.498 1.00 0.00 +ATOM 1571 H2 HOH A 393 1.915 27.967 10.651 1.00 0.00 +ATOM 1572 M HOH A 393 2.451 27.911 9.925 1.00 0.00 +ATOM 1573 O HOH A 394 6.865 28.734 20.465 1.00 0.00 +ATOM 1574 H1 HOH A 394 6.419 29.635 20.666 1.00 0.00 +ATOM 1575 H2 HOH A 394 6.143 28.358 20.103 1.00 0.00 +ATOM 1576 M HOH A 394 6.711 28.804 20.444 1.00 0.00 +ATOM 1577 O HOH A 395 14.561 12.299 6.461 1.00 0.00 +ATOM 1578 H1 HOH A 395 15.053 12.893 6.872 1.00 0.00 +ATOM 1579 H2 HOH A 395 14.004 11.800 7.088 1.00 0.00 +ATOM 1580 M HOH A 395 14.552 12.311 6.598 1.00 0.00 +ATOM 1581 O HOH A 396 1.098 25.390 7.457 1.00 0.00 +ATOM 1582 H1 HOH A 396 0.438 25.420 8.057 1.00 0.00 +ATOM 1583 H2 HOH A 396 1.007 24.527 7.049 1.00 0.00 +ATOM 1584 M HOH A 396 0.999 25.280 7.482 1.00 0.00 +ATOM 1585 O HOH A 397 20.971 15.826 0.441 1.00 0.00 +ATOM 1586 H1 HOH A 397 20.585 15.646 1.281 1.00 0.00 +ATOM 1587 H2 HOH A 397 21.989 15.954 0.630 1.00 0.00 +ATOM 1588 M HOH A 397 21.055 15.819 0.577 1.00 0.00 +ATOM 1589 O HOH A 398 2.564 17.413 21.306 1.00 0.00 +ATOM 1590 H1 HOH A 398 3.432 17.421 21.497 1.00 0.00 +ATOM 1591 H2 HOH A 398 2.284 16.567 21.327 1.00 0.00 +ATOM 1592 M HOH A 398 2.641 17.303 21.334 1.00 0.00 +ATOM 1593 O HOH A 399 5.378 12.831 2.473 1.00 0.00 +ATOM 1594 H1 HOH A 399 6.151 12.292 2.352 1.00 0.00 +ATOM 1595 H2 HOH A 399 5.548 13.244 1.591 1.00 0.00 +ATOM 1596 M HOH A 399 5.502 12.815 2.341 1.00 0.00 +ATOM 1597 O HOH A 400 18.628 26.755 23.285 1.00 0.00 +ATOM 1598 H1 HOH A 400 19.169 26.916 22.502 1.00 0.00 +ATOM 1599 H2 HOH A 400 17.963 27.375 23.307 1.00 0.00 +ATOM 1600 M HOH A 400 18.611 26.858 23.185 1.00 0.00 +ATOM 1601 O HOH A 401 11.245 8.511 1.940 1.00 0.00 +ATOM 1602 H1 HOH A 401 11.437 9.438 1.668 1.00 0.00 +ATOM 1603 H2 HOH A 401 11.996 8.222 2.341 1.00 0.00 +ATOM 1604 M HOH A 401 11.370 8.595 1.957 1.00 0.00 +ATOM 1605 O HOH A 402 29.017 11.778 14.818 1.00 0.00 +ATOM 1606 H1 HOH A 402 29.422 11.746 13.944 1.00 0.00 +ATOM 1607 H2 HOH A 402 29.555 11.418 15.567 1.00 0.00 +ATOM 1608 M HOH A 402 29.142 11.726 14.802 1.00 0.00 +ATOM 1609 O HOH A 403 16.480 30.510 29.851 1.00 0.00 +ATOM 1610 H1 HOH A 403 15.834 30.582 30.604 1.00 0.00 +ATOM 1611 H2 HOH A 403 17.260 31.232 30.296 1.00 0.00 +ATOM 1612 M HOH A 403 16.498 30.615 30.009 1.00 0.00 +ATOM 1613 O HOH A 404 7.102 20.272 28.942 1.00 0.00 +ATOM 1614 H1 HOH A 404 7.177 20.503 29.853 1.00 0.00 +ATOM 1615 H2 HOH A 404 7.470 20.927 28.428 1.00 0.00 +ATOM 1616 M HOH A 404 7.161 20.389 28.994 1.00 0.00 +ATOM 1617 O HOH A 405 28.731 27.768 14.553 1.00 0.00 +ATOM 1618 H1 HOH A 405 29.686 28.047 14.765 1.00 0.00 +ATOM 1619 H2 HOH A 405 28.625 27.004 14.934 1.00 0.00 +ATOM 1620 M HOH A 405 28.843 27.704 14.631 1.00 0.00 +ATOM 1621 O HOH A 406 14.510 26.867 19.548 1.00 0.00 +ATOM 1622 H1 HOH A 406 13.890 26.356 18.969 1.00 0.00 +ATOM 1623 H2 HOH A 406 15.087 27.319 18.937 1.00 0.00 +ATOM 1624 M HOH A 406 14.504 26.859 19.391 1.00 0.00 +ATOM 1625 O HOH A 407 5.992 20.398 5.301 1.00 0.00 +ATOM 1626 H1 HOH A 407 6.327 19.515 5.207 1.00 0.00 +ATOM 1627 H2 HOH A 407 6.646 20.997 5.106 1.00 0.00 +ATOM 1628 M HOH A 407 6.123 20.360 5.263 1.00 0.00 +ATOM 1629 O HOH A 408 5.916 4.790 14.056 1.00 0.00 +ATOM 1630 H1 HOH A 408 5.391 3.919 13.895 1.00 0.00 +ATOM 1631 H2 HOH A 408 5.772 5.463 13.293 1.00 0.00 +ATOM 1632 M HOH A 408 5.828 4.764 13.934 1.00 0.00 +ATOM 1633 O HOH A 409 29.106 21.542 15.766 1.00 0.00 +ATOM 1634 H1 HOH A 409 28.758 20.725 16.189 1.00 0.00 +ATOM 1635 H2 HOH A 409 30.001 21.631 16.382 1.00 0.00 +ATOM 1636 M HOH A 409 29.178 21.446 15.903 1.00 0.00 +ATOM 1637 O HOH A 410 4.991 3.365 0.874 1.00 0.00 +ATOM 1638 H1 HOH A 410 4.918 2.507 1.316 1.00 0.00 +ATOM 1639 H2 HOH A 410 4.238 3.899 1.021 1.00 0.00 +ATOM 1640 M HOH A 410 4.882 3.322 0.952 1.00 0.00 +ATOM 1641 O HOH A 411 27.716 20.822 13.121 1.00 0.00 +ATOM 1642 H1 HOH A 411 26.862 20.638 13.590 1.00 0.00 +ATOM 1643 H2 HOH A 411 28.283 21.315 13.760 1.00 0.00 +ATOM 1644 M HOH A 411 27.678 20.863 13.267 1.00 0.00 +ATOM 1645 O HOH A 412 11.157 20.857 20.179 1.00 0.00 +ATOM 1646 H1 HOH A 412 10.304 21.011 19.705 1.00 0.00 +ATOM 1647 H2 HOH A 412 11.317 21.554 20.939 1.00 0.00 +ATOM 1648 M HOH A 412 11.066 20.969 20.216 1.00 0.00 +ATOM 1649 O HOH A 413 4.606 27.631 3.057 1.00 0.00 +ATOM 1650 H1 HOH A 413 5.468 27.985 3.146 1.00 0.00 +ATOM 1651 H2 HOH A 413 4.474 26.669 3.395 1.00 0.00 +ATOM 1652 M HOH A 413 4.702 27.551 3.114 1.00 0.00 +ATOM 1653 O HOH A 414 17.775 20.090 24.146 1.00 0.00 +ATOM 1654 H1 HOH A 414 18.742 20.026 23.740 1.00 0.00 +ATOM 1655 H2 HOH A 414 17.751 19.744 25.116 1.00 0.00 +ATOM 1656 M HOH A 414 17.899 20.036 24.220 1.00 0.00 +ATOM 1657 O HOH A 415 26.111 8.327 4.547 1.00 0.00 +ATOM 1658 H1 HOH A 415 25.429 8.927 4.850 1.00 0.00 +ATOM 1659 H2 HOH A 415 26.011 7.519 5.080 1.00 0.00 +ATOM 1660 M HOH A 415 26.008 8.300 4.658 1.00 0.00 +ATOM 1661 O HOH A 416 26.942 5.975 18.607 1.00 0.00 +ATOM 1662 H1 HOH A 416 27.334 6.809 18.957 1.00 0.00 +ATOM 1663 H2 HOH A 416 26.336 6.602 18.173 1.00 0.00 +ATOM 1664 M HOH A 416 26.914 6.168 18.596 1.00 0.00 +ATOM 1665 O HOH A 417 10.641 27.793 6.041 1.00 0.00 +ATOM 1666 H1 HOH A 417 11.094 27.127 6.505 1.00 0.00 +ATOM 1667 H2 HOH A 417 9.907 27.371 5.675 1.00 0.00 +ATOM 1668 M HOH A 417 10.604 27.650 6.054 1.00 0.00 +ATOM 1669 O HOH A 418 27.895 14.787 23.525 1.00 0.00 +ATOM 1670 H1 HOH A 418 27.493 14.165 22.754 1.00 0.00 +ATOM 1671 H2 HOH A 418 27.249 14.543 24.286 1.00 0.00 +ATOM 1672 M HOH A 418 27.757 14.672 23.524 1.00 0.00 +ATOM 1673 O HOH A 419 13.668 17.765 20.242 1.00 0.00 +ATOM 1674 H1 HOH A 419 13.401 18.262 19.404 1.00 0.00 +ATOM 1675 H2 HOH A 419 14.215 16.996 19.975 1.00 0.00 +ATOM 1676 M HOH A 419 13.705 17.729 20.097 1.00 0.00 +ATOM 1677 O HOH A 420 17.874 14.596 20.993 1.00 0.00 +ATOM 1678 H1 HOH A 420 18.281 13.836 20.540 1.00 0.00 +ATOM 1679 H2 HOH A 420 18.544 15.270 21.215 1.00 0.00 +ATOM 1680 M HOH A 420 18.016 14.585 20.962 1.00 0.00 +ATOM 1681 O HOH A 421 27.582 17.860 3.440 1.00 0.00 +ATOM 1682 H1 HOH A 421 27.419 18.700 3.949 1.00 0.00 +ATOM 1683 H2 HOH A 421 27.822 17.974 2.470 1.00 0.00 +ATOM 1684 M HOH A 421 27.592 17.986 3.379 1.00 0.00 +ATOM 1685 O HOH A 422 16.061 9.171 25.003 1.00 0.00 +ATOM 1686 H1 HOH A 422 16.678 8.759 24.436 1.00 0.00 +ATOM 1687 H2 HOH A 422 15.736 9.972 24.621 1.00 0.00 +ATOM 1688 M HOH A 422 16.100 9.222 24.878 1.00 0.00 +ATOM 1689 O HOH A 423 0.229 0.126 23.682 1.00 0.00 +ATOM 1690 H1 HOH A 423 -0.239 0.612 22.995 1.00 0.00 +ATOM 1691 H2 HOH A 423 0.516 -0.680 23.387 1.00 0.00 +ATOM 1692 M HOH A 423 0.206 0.084 23.552 1.00 0.00 +ATOM 1693 O HOH A 424 21.790 22.287 6.703 1.00 0.00 +ATOM 1694 H1 HOH A 424 22.367 21.625 6.543 1.00 0.00 +ATOM 1695 H2 HOH A 424 21.680 22.291 7.605 1.00 0.00 +ATOM 1696 M HOH A 424 21.851 22.200 6.801 1.00 0.00 +ATOM 1697 O HOH A 425 12.528 5.480 25.710 1.00 0.00 +ATOM 1698 H1 HOH A 425 13.514 5.385 25.775 1.00 0.00 +ATOM 1699 H2 HOH A 425 12.228 5.092 24.855 1.00 0.00 +ATOM 1700 M HOH A 425 12.618 5.416 25.606 1.00 0.00 +ATOM 1701 O HOH A 426 7.898 22.769 1.660 1.00 0.00 +ATOM 1702 H1 HOH A 426 7.022 22.502 1.763 1.00 0.00 +ATOM 1703 H2 HOH A 426 8.278 21.960 1.874 1.00 0.00 +ATOM 1704 M HOH A 426 7.832 22.627 1.702 1.00 0.00 +ATOM 1705 O HOH A 427 3.066 26.719 26.154 1.00 0.00 +ATOM 1706 H1 HOH A 427 2.832 26.561 27.113 1.00 0.00 +ATOM 1707 H2 HOH A 427 3.582 27.416 26.488 1.00 0.00 +ATOM 1708 M HOH A 427 3.103 26.790 26.325 1.00 0.00 +ATOM 1709 O HOH A 428 9.715 18.058 5.577 1.00 0.00 +ATOM 1710 H1 HOH A 428 9.760 17.996 4.607 1.00 0.00 +ATOM 1711 H2 HOH A 428 9.948 17.229 5.902 1.00 0.00 +ATOM 1712 M HOH A 428 9.751 17.940 5.492 1.00 0.00 +ATOM 1713 O HOH A 429 15.752 20.155 4.977 1.00 0.00 +ATOM 1714 H1 HOH A 429 15.409 21.047 4.790 1.00 0.00 +ATOM 1715 H2 HOH A 429 16.597 20.381 5.032 1.00 0.00 +ATOM 1716 M HOH A 429 15.818 20.302 4.960 1.00 0.00 +ATOM 1717 O HOH A 430 10.288 0.433 25.849 1.00 0.00 +ATOM 1718 H1 HOH A 430 10.787 1.264 25.853 1.00 0.00 +ATOM 1719 H2 HOH A 430 9.952 0.396 26.747 1.00 0.00 +ATOM 1720 M HOH A 430 10.309 0.538 25.968 1.00 0.00 +ATOM 1721 O HOH A 431 15.282 9.337 15.145 1.00 0.00 +ATOM 1722 H1 HOH A 431 16.010 10.024 14.767 1.00 0.00 +ATOM 1723 H2 HOH A 431 14.445 9.754 14.747 1.00 0.00 +ATOM 1724 M HOH A 431 15.267 9.482 15.043 1.00 0.00 +ATOM 1725 O HOH A 432 13.551 24.844 14.582 1.00 0.00 +ATOM 1726 H1 HOH A 432 14.269 25.455 14.140 1.00 0.00 +ATOM 1727 H2 HOH A 432 13.530 24.290 13.820 1.00 0.00 +ATOM 1728 M HOH A 432 13.643 24.851 14.423 1.00 0.00 +ATOM 1729 O HOH A 433 20.984 1.963 -0.076 1.00 0.00 +ATOM 1730 H1 HOH A 433 21.323 2.701 0.340 1.00 0.00 +ATOM 1731 H2 HOH A 433 21.360 1.351 0.450 1.00 0.00 +ATOM 1732 M HOH A 433 21.079 1.980 0.048 1.00 0.00 +ATOM 1733 O HOH A 434 7.045 25.506 25.920 1.00 0.00 +ATOM 1734 H1 HOH A 434 6.854 25.860 26.827 1.00 0.00 +ATOM 1735 H2 HOH A 434 6.275 24.933 25.933 1.00 0.00 +ATOM 1736 M HOH A 434 6.918 25.477 26.041 1.00 0.00 +ATOM 1737 O HOH A 435 11.418 15.020 14.112 1.00 0.00 +ATOM 1738 H1 HOH A 435 12.280 14.703 14.344 1.00 0.00 +ATOM 1739 H2 HOH A 435 11.736 16.070 14.203 1.00 0.00 +ATOM 1740 M HOH A 435 11.574 15.117 14.155 1.00 0.00 +ATOM 1741 O HOH A 436 5.267 23.479 8.301 1.00 0.00 +ATOM 1742 H1 HOH A 436 5.671 23.956 7.406 1.00 0.00 +ATOM 1743 H2 HOH A 436 5.781 22.847 8.828 1.00 0.00 +ATOM 1744 M HOH A 436 5.388 23.459 8.253 1.00 0.00 +ATOM 1745 O HOH A 437 12.514 6.797 20.813 1.00 0.00 +ATOM 1746 H1 HOH A 437 12.418 7.626 19.996 1.00 0.00 +ATOM 1747 H2 HOH A 437 12.741 5.788 20.511 1.00 0.00 +ATOM 1748 M HOH A 437 12.531 6.773 20.665 1.00 0.00 +ATOM 1749 O HOH A 438 3.454 21.265 27.894 1.00 0.00 +ATOM 1750 H1 HOH A 438 2.936 21.858 28.559 1.00 0.00 +ATOM 1751 H2 HOH A 438 4.075 21.775 27.387 1.00 0.00 +ATOM 1752 M HOH A 438 3.468 21.411 27.915 1.00 0.00 +ATOM 1753 O HOH A 439 19.396 4.008 23.876 1.00 0.00 +ATOM 1754 H1 HOH A 439 20.082 4.827 23.771 1.00 0.00 +ATOM 1755 H2 HOH A 439 19.927 3.328 24.393 1.00 0.00 +ATOM 1756 M HOH A 439 19.556 4.027 23.930 1.00 0.00 +ATOM 1757 O HOH A 440 21.165 9.629 21.336 1.00 0.00 +ATOM 1758 H1 HOH A 440 20.192 9.768 21.469 1.00 0.00 +ATOM 1759 H2 HOH A 440 21.216 8.899 20.594 1.00 0.00 +ATOM 1760 M HOH A 440 21.044 9.551 21.256 1.00 0.00 +ATOM 1761 O HOH A 441 15.616 21.079 7.766 1.00 0.00 +ATOM 1762 H1 HOH A 441 16.576 21.082 7.892 1.00 0.00 +ATOM 1763 H2 HOH A 441 15.523 20.720 6.897 1.00 0.00 +ATOM 1764 M HOH A 441 15.730 21.032 7.668 1.00 0.00 +ATOM 1765 O HOH A 442 24.930 22.437 4.173 1.00 0.00 +ATOM 1766 H1 HOH A 442 24.478 21.591 4.489 1.00 0.00 +ATOM 1767 H2 HOH A 442 24.534 23.058 4.765 1.00 0.00 +ATOM 1768 M HOH A 442 24.818 22.407 4.293 1.00 0.00 +ATOM 1769 O HOH A 443 1.003 3.107 0.260 1.00 0.00 +ATOM 1770 H1 HOH A 443 0.128 3.293 0.033 1.00 0.00 +ATOM 1771 H2 HOH A 443 1.275 2.426 0.708 1.00 0.00 +ATOM 1772 M HOH A 443 0.923 3.042 0.289 1.00 0.00 +ATOM 1773 O HOH A 444 1.071 29.050 20.316 1.00 0.00 +ATOM 1774 H1 HOH A 444 0.371 28.337 20.014 1.00 0.00 +ATOM 1775 H2 HOH A 444 1.454 29.759 19.755 1.00 0.00 +ATOM 1776 M HOH A 444 1.029 29.050 20.202 1.00 0.00 +ATOM 1777 O HOH A 445 2.656 22.328 10.195 1.00 0.00 +ATOM 1778 H1 HOH A 445 3.593 22.789 10.352 1.00 0.00 +ATOM 1779 H2 HOH A 445 3.086 21.419 10.201 1.00 0.00 +ATOM 1780 M HOH A 445 2.836 22.269 10.216 1.00 0.00 +ATOM 1781 O HOH A 446 25.408 12.798 13.649 1.00 0.00 +ATOM 1782 H1 HOH A 446 25.595 13.146 14.625 1.00 0.00 +ATOM 1783 H2 HOH A 446 26.174 12.176 13.301 1.00 0.00 +ATOM 1784 M HOH A 446 25.533 12.762 13.732 1.00 0.00 +ATOM 1785 O HOH A 447 23.473 22.271 12.354 1.00 0.00 +ATOM 1786 H1 HOH A 447 23.865 22.051 13.191 1.00 0.00 +ATOM 1787 H2 HOH A 447 24.403 22.404 11.876 1.00 0.00 +ATOM 1788 M HOH A 447 23.647 22.259 12.401 1.00 0.00 +ATOM 1789 O HOH A 448 9.735 11.932 18.141 1.00 0.00 +ATOM 1790 H1 HOH A 448 9.146 12.157 17.344 1.00 0.00 +ATOM 1791 H2 HOH A 448 10.570 12.225 17.944 1.00 0.00 +ATOM 1792 M HOH A 448 9.767 12.000 18.010 1.00 0.00 +ATOM 1793 O HOH A 449 19.142 26.192 19.289 1.00 0.00 +ATOM 1794 H1 HOH A 449 19.466 25.700 18.531 1.00 0.00 +ATOM 1795 H2 HOH A 449 18.227 25.787 19.227 1.00 0.00 +ATOM 1796 M HOH A 449 19.064 26.074 19.181 1.00 0.00 +ATOM 1797 O HOH A 450 15.304 4.826 25.878 1.00 0.00 +ATOM 1798 H1 HOH A 450 15.764 5.196 25.060 1.00 0.00 +ATOM 1799 H2 HOH A 450 15.806 4.086 26.218 1.00 0.00 +ATOM 1800 M HOH A 450 15.431 4.777 25.815 1.00 0.00 +ATOM 1801 O HOH A 451 11.168 26.100 22.407 1.00 0.00 +ATOM 1802 H1 HOH A 451 11.562 26.818 21.888 1.00 0.00 +ATOM 1803 H2 HOH A 451 12.177 25.841 22.868 1.00 0.00 +ATOM 1804 M HOH A 451 11.354 26.160 22.399 1.00 0.00 +ATOM 1805 O HOH A 452 3.902 0.482 11.132 1.00 0.00 +ATOM 1806 H1 HOH A 452 3.684 1.486 10.913 1.00 0.00 +ATOM 1807 H2 HOH A 452 4.796 0.391 11.498 1.00 0.00 +ATOM 1808 M HOH A 452 3.991 0.603 11.151 1.00 0.00 +ATOM 1809 O HOH A 453 4.604 15.840 29.659 1.00 0.00 +ATOM 1810 H1 HOH A 453 3.977 16.575 30.038 1.00 0.00 +ATOM 1811 H2 HOH A 453 5.300 16.447 29.163 1.00 0.00 +ATOM 1812 M HOH A 453 4.613 16.017 29.644 1.00 0.00 +ATOM 1813 O HOH A 454 4.203 7.291 3.365 1.00 0.00 +ATOM 1814 H1 HOH A 454 4.183 6.454 3.519 1.00 0.00 +ATOM 1815 H2 HOH A 454 5.029 7.584 3.668 1.00 0.00 +ATOM 1816 M HOH A 454 4.310 7.219 3.425 1.00 0.00 +ATOM 1817 O HOH A 455 9.777 4.909 19.274 1.00 0.00 +ATOM 1818 H1 HOH A 455 10.513 4.971 18.654 1.00 0.00 +ATOM 1819 H2 HOH A 455 9.975 5.256 20.184 1.00 0.00 +ATOM 1820 M HOH A 455 9.901 4.963 19.312 1.00 0.00 +ATOM 1821 O HOH A 456 16.261 28.737 1.458 1.00 0.00 +ATOM 1822 H1 HOH A 456 16.068 29.693 1.645 1.00 0.00 +ATOM 1823 H2 HOH A 456 17.189 28.587 1.062 1.00 0.00 +ATOM 1824 M HOH A 456 16.358 28.843 1.430 1.00 0.00 +ATOM 1825 O HOH A 457 7.615 6.596 18.321 1.00 0.00 +ATOM 1826 H1 HOH A 457 8.525 6.636 18.625 1.00 0.00 +ATOM 1827 H2 HOH A 457 7.341 6.922 19.205 1.00 0.00 +ATOM 1828 M HOH A 457 7.699 6.644 18.478 1.00 0.00 +ATOM 1829 O HOH A 458 21.530 31.176 21.333 1.00 0.00 +ATOM 1830 H1 HOH A 458 21.993 30.830 21.917 1.00 0.00 +ATOM 1831 H2 HOH A 458 22.008 30.804 20.557 1.00 0.00 +ATOM 1832 M HOH A 458 21.654 31.081 21.308 1.00 0.00 +ATOM 1833 O HOH A 459 2.363 30.858 18.651 1.00 0.00 +ATOM 1834 H1 HOH A 459 3.277 30.958 18.488 1.00 0.00 +ATOM 1835 H2 HOH A 459 1.959 30.915 17.818 1.00 0.00 +ATOM 1836 M HOH A 459 2.430 30.879 18.520 1.00 0.00 +ATOM 1837 O HOH A 460 3.257 29.207 6.020 1.00 0.00 +ATOM 1838 H1 HOH A 460 3.752 29.526 6.790 1.00 0.00 +ATOM 1839 H2 HOH A 460 3.864 29.518 5.323 1.00 0.00 +ATOM 1840 M HOH A 460 3.402 29.290 6.030 1.00 0.00 +ATOM 1841 O HOH A 461 30.082 0.772 11.229 1.00 0.00 +ATOM 1842 H1 HOH A 461 30.055 -0.073 11.715 1.00 0.00 +ATOM 1843 H2 HOH A 461 30.612 0.546 10.390 1.00 0.00 +ATOM 1844 M HOH A 461 30.148 0.630 11.182 1.00 0.00 +ATOM 1845 O HOH A 462 25.341 16.786 15.225 1.00 0.00 +ATOM 1846 H1 HOH A 462 24.235 16.544 14.928 1.00 0.00 +ATOM 1847 H2 HOH A 462 25.790 16.058 14.787 1.00 0.00 +ATOM 1848 M HOH A 462 25.254 16.658 15.128 1.00 0.00 +ATOM 1849 O HOH A 463 17.675 17.270 23.614 1.00 0.00 +ATOM 1850 H1 HOH A 463 17.478 18.243 23.582 1.00 0.00 +ATOM 1851 H2 HOH A 463 16.939 16.932 23.403 1.00 0.00 +ATOM 1852 M HOH A 463 17.552 17.354 23.582 1.00 0.00 +ATOM 1853 O HOH A 464 1.250 5.229 27.460 1.00 0.00 +ATOM 1854 H1 HOH A 464 2.136 5.374 27.679 1.00 0.00 +ATOM 1855 H2 HOH A 464 0.999 5.243 26.505 1.00 0.00 +ATOM 1856 M HOH A 464 1.334 5.250 27.363 1.00 0.00 +ATOM 1857 O HOH A 465 5.426 28.239 16.271 1.00 0.00 +ATOM 1858 H1 HOH A 465 6.305 28.076 15.948 1.00 0.00 +ATOM 1859 H2 HOH A 465 4.881 28.209 15.430 1.00 0.00 +ATOM 1860 M HOH A 465 5.470 28.214 16.117 1.00 0.00 +ATOM 1861 O HOH A 466 13.518 26.631 9.875 1.00 0.00 +ATOM 1862 H1 HOH A 466 14.383 26.126 9.938 1.00 0.00 +ATOM 1863 H2 HOH A 466 12.896 26.422 10.574 1.00 0.00 +ATOM 1864 M HOH A 466 13.550 26.536 9.976 1.00 0.00 +ATOM 1865 O HOH A 467 25.946 0.168 18.288 1.00 0.00 +ATOM 1866 H1 HOH A 467 25.476 -0.142 19.072 1.00 0.00 +ATOM 1867 H2 HOH A 467 26.786 0.652 18.487 1.00 0.00 +ATOM 1868 M HOH A 467 25.995 0.191 18.418 1.00 0.00 +ATOM 1869 O HOH A 468 17.454 30.453 22.879 1.00 0.00 +ATOM 1870 H1 HOH A 468 17.037 29.714 22.563 1.00 0.00 +ATOM 1871 H2 HOH A 468 18.216 30.658 22.232 1.00 0.00 +ATOM 1872 M HOH A 468 17.500 30.383 22.752 1.00 0.00 +ATOM 1873 O HOH A 469 8.569 1.734 1.217 1.00 0.00 +ATOM 1874 H1 HOH A 469 8.708 1.432 2.196 1.00 0.00 +ATOM 1875 H2 HOH A 469 7.600 1.414 1.098 1.00 0.00 +ATOM 1876 M HOH A 469 8.459 1.652 1.331 1.00 0.00 +ATOM 1877 O HOH A 470 27.235 19.969 19.726 1.00 0.00 +ATOM 1878 H1 HOH A 470 27.771 19.969 18.813 1.00 0.00 +ATOM 1879 H2 HOH A 470 26.371 19.980 19.313 1.00 0.00 +ATOM 1880 M HOH A 470 27.192 19.971 19.551 1.00 0.00 +ATOM 1881 O HOH A 471 26.345 25.196 12.369 1.00 0.00 +ATOM 1882 H1 HOH A 471 25.503 25.702 12.582 1.00 0.00 +ATOM 1883 H2 HOH A 471 26.818 24.877 13.133 1.00 0.00 +ATOM 1884 M HOH A 471 26.296 25.221 12.498 1.00 0.00 +ATOM 1885 O HOH A 472 22.453 11.081 30.886 1.00 0.00 +ATOM 1886 H1 HOH A 472 22.425 12.123 30.748 1.00 0.00 +ATOM 1887 H2 HOH A 472 23.164 10.664 30.402 1.00 0.00 +ATOM 1888 M HOH A 472 22.543 11.163 30.804 1.00 0.00 +ATOM 1889 O HOH A 473 30.547 4.798 29.570 1.00 0.00 +ATOM 1890 H1 HOH A 473 29.751 4.908 29.172 1.00 0.00 +ATOM 1891 H2 HOH A 473 31.220 4.820 28.947 1.00 0.00 +ATOM 1892 M HOH A 473 30.531 4.815 29.435 1.00 0.00 +ATOM 1893 O HOH A 474 5.584 27.366 24.709 1.00 0.00 +ATOM 1894 H1 HOH A 474 6.272 26.801 25.138 1.00 0.00 +ATOM 1895 H2 HOH A 474 4.807 26.951 24.763 1.00 0.00 +ATOM 1896 M HOH A 474 5.572 27.237 24.773 1.00 0.00 +ATOM 1897 O HOH A 475 8.338 13.636 19.607 1.00 0.00 +ATOM 1898 H1 HOH A 475 8.876 12.995 19.116 1.00 0.00 +ATOM 1899 H2 HOH A 475 8.120 14.302 18.923 1.00 0.00 +ATOM 1900 M HOH A 475 8.381 13.640 19.452 1.00 0.00 +ATOM 1901 O HOH A 476 19.930 2.384 21.220 1.00 0.00 +ATOM 1902 H1 HOH A 476 19.690 2.596 22.162 1.00 0.00 +ATOM 1903 H2 HOH A 476 20.669 1.664 21.284 1.00 0.00 +ATOM 1904 M HOH A 476 19.996 2.317 21.352 1.00 0.00 +ATOM 1905 O HOH A 477 5.433 2.237 7.768 1.00 0.00 +ATOM 1906 H1 HOH A 477 5.644 1.484 8.372 1.00 0.00 +ATOM 1907 H2 HOH A 477 6.135 2.412 7.135 1.00 0.00 +ATOM 1908 M HOH A 477 5.554 2.160 7.764 1.00 0.00 +ATOM 1909 O HOH A 478 14.738 21.022 30.961 1.00 0.00 +ATOM 1910 H1 HOH A 478 15.414 20.826 30.436 1.00 0.00 +ATOM 1911 H2 HOH A 478 14.266 21.017 30.184 1.00 0.00 +ATOM 1912 M HOH A 478 14.765 20.996 30.789 1.00 0.00 +ATOM 1913 O HOH A 479 10.641 21.826 13.031 1.00 0.00 +ATOM 1914 H1 HOH A 479 11.362 21.696 13.743 1.00 0.00 +ATOM 1915 H2 HOH A 479 9.976 21.131 13.044 1.00 0.00 +ATOM 1916 M HOH A 479 10.648 21.717 13.127 1.00 0.00 +ATOM 1917 O HOH A 480 0.424 16.946 29.993 1.00 0.00 +ATOM 1918 H1 HOH A 480 -0.162 17.586 29.612 1.00 0.00 +ATOM 1919 H2 HOH A 480 0.391 16.249 29.313 1.00 0.00 +ATOM 1920 M HOH A 480 0.342 16.938 29.853 1.00 0.00 +ATOM 1921 O HOH A 481 15.352 15.445 20.285 1.00 0.00 +ATOM 1922 H1 HOH A 481 16.173 15.042 20.340 1.00 0.00 +ATOM 1923 H2 HOH A 481 14.789 14.637 20.154 1.00 0.00 +ATOM 1924 M HOH A 481 15.386 15.285 20.275 1.00 0.00 +ATOM 1925 O HOH A 482 16.425 12.959 10.737 1.00 0.00 +ATOM 1926 H1 HOH A 482 17.382 12.695 10.501 1.00 0.00 +ATOM 1927 H2 HOH A 482 16.341 13.106 9.724 1.00 0.00 +ATOM 1928 M HOH A 482 16.540 12.944 10.572 1.00 0.00 +ATOM 1929 O HOH A 483 2.218 9.601 18.151 1.00 0.00 +ATOM 1930 H1 HOH A 483 1.803 8.744 17.920 1.00 0.00 +ATOM 1931 H2 HOH A 483 2.783 9.763 17.567 1.00 0.00 +ATOM 1932 M HOH A 483 2.238 9.509 18.044 1.00 0.00 +ATOM 1933 O HOH A 484 11.147 29.157 24.799 1.00 0.00 +ATOM 1934 H1 HOH A 484 10.978 29.827 25.331 1.00 0.00 +ATOM 1935 H2 HOH A 484 10.793 28.366 25.067 1.00 0.00 +ATOM 1936 M HOH A 484 11.078 29.141 24.904 1.00 0.00 +ATOM 1937 O HOH A 485 3.306 24.362 24.709 1.00 0.00 +ATOM 1938 H1 HOH A 485 2.527 23.910 24.410 1.00 0.00 +ATOM 1939 H2 HOH A 485 3.033 25.091 25.289 1.00 0.00 +ATOM 1940 M HOH A 485 3.167 24.399 24.746 1.00 0.00 +ATOM 1941 O HOH A 486 19.339 22.056 30.091 1.00 0.00 +ATOM 1942 H1 HOH A 486 20.221 22.152 30.478 1.00 0.00 +ATOM 1943 H2 HOH A 486 19.534 22.550 29.202 1.00 0.00 +ATOM 1944 M HOH A 486 19.481 22.134 30.025 1.00 0.00 +ATOM 1945 O HOH A 487 4.219 18.073 23.995 1.00 0.00 +ATOM 1946 H1 HOH A 487 3.617 18.566 23.449 1.00 0.00 +ATOM 1947 H2 HOH A 487 3.779 17.199 24.056 1.00 0.00 +ATOM 1948 M HOH A 487 4.082 18.023 23.931 1.00 0.00 +ATOM 1949 O HOH A 488 26.392 28.118 17.188 1.00 0.00 +ATOM 1950 H1 HOH A 488 26.146 29.001 16.803 1.00 0.00 +ATOM 1951 H2 HOH A 488 26.083 27.576 16.573 1.00 0.00 +ATOM 1952 M HOH A 488 26.319 28.163 17.056 1.00 0.00 +ATOM 1953 O HOH A 489 2.941 8.165 8.626 1.00 0.00 +ATOM 1954 H1 HOH A 489 3.874 8.507 8.539 1.00 0.00 +ATOM 1955 H2 HOH A 489 2.363 8.878 8.254 1.00 0.00 +ATOM 1956 M HOH A 489 2.988 8.304 8.566 1.00 0.00 +ATOM 1957 O HOH A 490 5.002 6.948 29.568 1.00 0.00 +ATOM 1958 H1 HOH A 490 5.659 6.635 30.260 1.00 0.00 +ATOM 1959 H2 HOH A 490 4.222 6.869 30.049 1.00 0.00 +ATOM 1960 M HOH A 490 4.986 6.896 29.723 1.00 0.00 +ATOM 1961 O HOH A 491 20.964 23.423 28.032 1.00 0.00 +ATOM 1962 H1 HOH A 491 20.971 24.428 28.188 1.00 0.00 +ATOM 1963 H2 HOH A 491 20.200 23.561 27.453 1.00 0.00 +ATOM 1964 M HOH A 491 20.864 23.574 27.976 1.00 0.00 +ATOM 1965 O HOH A 492 14.888 12.746 19.578 1.00 0.00 +ATOM 1966 H1 HOH A 492 15.283 12.452 20.397 1.00 0.00 +ATOM 1967 H2 HOH A 492 15.221 12.178 18.785 1.00 0.00 +ATOM 1968 M HOH A 492 14.984 12.632 19.581 1.00 0.00 +ATOM 1969 O HOH A 493 16.623 24.543 4.506 1.00 0.00 +ATOM 1970 H1 HOH A 493 15.808 24.132 4.584 1.00 0.00 +ATOM 1971 H2 HOH A 493 16.750 24.657 5.437 1.00 0.00 +ATOM 1972 M HOH A 493 16.532 24.504 4.639 1.00 0.00 +ATOM 1973 O HOH A 494 21.630 1.337 11.962 1.00 0.00 +ATOM 1974 H1 HOH A 494 21.611 0.835 11.253 1.00 0.00 +ATOM 1975 H2 HOH A 494 21.563 2.308 11.689 1.00 0.00 +ATOM 1976 M HOH A 494 21.618 1.399 11.832 1.00 0.00 +ATOM 1977 O HOH A 495 30.475 27.537 18.874 1.00 0.00 +ATOM 1978 H1 HOH A 495 29.497 27.738 18.806 1.00 0.00 +ATOM 1979 H2 HOH A 495 30.473 26.487 18.724 1.00 0.00 +ATOM 1980 M HOH A 495 30.345 27.425 18.845 1.00 0.00 +ATOM 1981 O HOH A 496 20.443 17.938 18.852 1.00 0.00 +ATOM 1982 H1 HOH A 496 20.327 18.043 19.806 1.00 0.00 +ATOM 1983 H2 HOH A 496 20.979 18.654 18.506 1.00 0.00 +ATOM 1984 M HOH A 496 20.498 18.046 18.932 1.00 0.00 +ATOM 1985 O HOH A 497 8.604 16.610 24.571 1.00 0.00 +ATOM 1986 H1 HOH A 497 8.181 16.893 23.829 1.00 0.00 +ATOM 1987 H2 HOH A 497 9.445 17.305 24.569 1.00 0.00 +ATOM 1988 M HOH A 497 8.659 16.739 24.473 1.00 0.00 +ATOM 1989 O HOH A 498 1.885 24.000 17.548 1.00 0.00 +ATOM 1990 H1 HOH A 498 1.813 24.008 16.522 1.00 0.00 +ATOM 1991 H2 HOH A 498 2.710 24.351 17.694 1.00 0.00 +ATOM 1992 M HOH A 498 1.985 24.048 17.432 1.00 0.00 +ATOM 1993 O HOH A 499 28.598 25.840 10.615 1.00 0.00 +ATOM 1994 H1 HOH A 499 27.960 25.263 11.287 1.00 0.00 +ATOM 1995 H2 HOH A 499 28.594 26.736 11.137 1.00 0.00 +ATOM 1996 M HOH A 499 28.514 25.882 10.773 1.00 0.00 +ATOM 1997 O HOH A 500 23.385 6.681 5.352 1.00 0.00 +ATOM 1998 H1 HOH A 500 22.403 7.016 5.230 1.00 0.00 +ATOM 1999 H2 HOH A 500 23.466 5.832 4.783 1.00 0.00 +ATOM 2000 M HOH A 500 23.266 6.613 5.261 1.00 0.00 +ATOM 2001 O HOH A 501 21.966 17.671 25.041 1.00 0.00 +ATOM 2002 H1 HOH A 501 21.809 16.883 24.582 1.00 0.00 +ATOM 2003 H2 HOH A 501 21.942 17.478 26.062 1.00 0.00 +ATOM 2004 M HOH A 501 21.942 17.541 25.115 1.00 0.00 +ATOM 2005 O HOH A 502 3.054 15.236 13.114 1.00 0.00 +ATOM 2006 H1 HOH A 502 3.321 16.052 12.599 1.00 0.00 +ATOM 2007 H2 HOH A 502 3.376 14.491 12.593 1.00 0.00 +ATOM 2008 M HOH A 502 3.132 15.245 12.977 1.00 0.00 +ATOM 2009 O HOH A 503 7.034 22.238 9.940 1.00 0.00 +ATOM 2010 H1 HOH A 503 7.455 22.970 10.475 1.00 0.00 +ATOM 2011 H2 HOH A 503 7.095 21.287 10.317 1.00 0.00 +ATOM 2012 M HOH A 503 7.097 22.209 10.061 1.00 0.00 +ATOM 2013 O HOH A 504 8.512 10.226 29.661 1.00 0.00 +ATOM 2014 H1 HOH A 504 8.891 10.206 30.436 1.00 0.00 +ATOM 2015 H2 HOH A 504 7.671 10.665 29.710 1.00 0.00 +ATOM 2016 M HOH A 504 8.451 10.281 29.770 1.00 0.00 +ATOM 2017 O HOH A 505 7.500 5.323 29.513 1.00 0.00 +ATOM 2018 H1 HOH A 505 7.913 6.158 29.140 1.00 0.00 +ATOM 2019 H2 HOH A 505 7.454 5.469 30.406 1.00 0.00 +ATOM 2020 M HOH A 505 7.548 5.452 29.582 1.00 0.00 +ATOM 2021 O HOH A 506 12.792 29.440 12.823 1.00 0.00 +ATOM 2022 H1 HOH A 506 11.911 29.552 12.272 1.00 0.00 +ATOM 2023 H2 HOH A 506 13.267 28.730 12.512 1.00 0.00 +ATOM 2024 M HOH A 506 12.739 29.361 12.709 1.00 0.00 +ATOM 2025 O HOH A 507 19.437 7.597 2.503 1.00 0.00 +ATOM 2026 H1 HOH A 507 19.099 8.429 2.063 1.00 0.00 +ATOM 2027 H2 HOH A 507 20.175 7.383 1.959 1.00 0.00 +ATOM 2028 M HOH A 507 19.490 7.678 2.373 1.00 0.00 +ATOM 2029 O HOH A 508 12.374 15.110 10.305 1.00 0.00 +ATOM 2030 H1 HOH A 508 12.473 15.042 9.285 1.00 0.00 +ATOM 2031 H2 HOH A 508 11.411 15.270 10.150 1.00 0.00 +ATOM 2032 M HOH A 508 12.260 15.122 10.150 1.00 0.00 +ATOM 2033 O HOH A 509 26.240 28.817 26.296 1.00 0.00 +ATOM 2034 H1 HOH A 509 25.339 29.257 26.257 1.00 0.00 +ATOM 2035 H2 HOH A 509 26.820 29.428 26.264 1.00 0.00 +ATOM 2036 M HOH A 509 26.198 28.956 26.286 1.00 0.00 +ATOM 2037 O HOH A 510 27.324 11.234 10.836 1.00 0.00 +ATOM 2038 H1 HOH A 510 26.750 11.792 10.358 1.00 0.00 +ATOM 2039 H2 HOH A 510 27.792 10.926 10.053 1.00 0.00 +ATOM 2040 M HOH A 510 27.310 11.267 10.669 1.00 0.00 +ATOM 2041 O HOH A 511 9.127 0.793 18.258 1.00 0.00 +ATOM 2042 H1 HOH A 511 8.718 1.573 18.354 1.00 0.00 +ATOM 2043 H2 HOH A 511 8.813 0.100 18.918 1.00 0.00 +ATOM 2044 M HOH A 511 9.032 0.805 18.358 1.00 0.00 +ATOM 2045 O HOH A 512 9.195 21.912 7.556 1.00 0.00 +ATOM 2046 H1 HOH A 512 8.532 21.418 8.052 1.00 0.00 +ATOM 2047 H2 HOH A 512 9.693 21.287 7.378 1.00 0.00 +ATOM 2048 M HOH A 512 9.173 21.764 7.598 1.00 0.00 +ATOM 2049 O HOH A 513 16.366 2.853 27.360 1.00 0.00 +ATOM 2050 H1 HOH A 513 17.376 3.081 27.509 1.00 0.00 +ATOM 2051 H2 HOH A 513 16.403 2.000 27.126 1.00 0.00 +ATOM 2052 M HOH A 513 16.504 2.771 27.348 1.00 0.00 +ATOM 2053 O HOH A 514 1.151 2.340 24.915 1.00 0.00 +ATOM 2054 H1 HOH A 514 0.643 1.476 24.566 1.00 0.00 +ATOM 2055 H2 HOH A 514 1.401 2.095 25.851 1.00 0.00 +ATOM 2056 M HOH A 514 1.117 2.194 24.993 1.00 0.00 +ATOM 2057 O HOH A 515 21.068 24.913 20.968 1.00 0.00 +ATOM 2058 H1 HOH A 515 21.926 25.080 20.537 1.00 0.00 +ATOM 2059 H2 HOH A 515 20.392 25.383 20.543 1.00 0.00 +ATOM 2060 M HOH A 515 21.092 24.997 20.855 1.00 0.00 +ATOM 2061 O HOH A 516 20.904 7.534 4.789 1.00 0.00 +ATOM 2062 H1 HOH A 516 20.280 6.957 5.182 1.00 0.00 +ATOM 2063 H2 HOH A 516 20.287 7.662 3.977 1.00 0.00 +ATOM 2064 M HOH A 516 20.741 7.475 4.734 1.00 0.00 +ATOM 2065 O HOH A 517 3.970 28.253 13.802 1.00 0.00 +ATOM 2066 H1 HOH A 517 3.437 28.934 13.376 1.00 0.00 +ATOM 2067 H2 HOH A 517 3.347 27.347 13.868 1.00 0.00 +ATOM 2068 M HOH A 517 3.818 28.223 13.754 1.00 0.00 +ATOM 2069 O HOH A 518 17.620 30.044 10.835 1.00 0.00 +ATOM 2070 H1 HOH A 518 18.613 29.903 11.046 1.00 0.00 +ATOM 2071 H2 HOH A 518 17.441 30.013 10.012 1.00 0.00 +ATOM 2072 M HOH A 518 17.727 30.022 10.754 1.00 0.00 +ATOM 2073 O HOH A 519 30.266 17.354 15.824 1.00 0.00 +ATOM 2074 H1 HOH A 519 29.987 16.469 15.927 1.00 0.00 +ATOM 2075 H2 HOH A 519 29.813 17.526 14.995 1.00 0.00 +ATOM 2076 M HOH A 519 30.170 17.260 15.728 1.00 0.00 +ATOM 2077 O HOH A 520 2.511 10.551 20.867 1.00 0.00 +ATOM 2078 H1 HOH A 520 3.499 9.966 21.002 1.00 0.00 +ATOM 2079 H2 HOH A 520 2.469 10.388 19.910 1.00 0.00 +ATOM 2080 M HOH A 520 2.636 10.452 20.758 1.00 0.00 +ATOM 2081 O HOH A 521 0.434 22.415 1.863 1.00 0.00 +ATOM 2082 H1 HOH A 521 0.125 23.344 1.984 1.00 0.00 +ATOM 2083 H2 HOH A 521 0.142 21.916 2.660 1.00 0.00 +ATOM 2084 M HOH A 521 0.355 22.471 1.984 1.00 0.00 +ATOM 2085 O HOH A 522 9.823 14.543 21.607 1.00 0.00 +ATOM 2086 H1 HOH A 522 10.477 13.832 21.438 1.00 0.00 +ATOM 2087 H2 HOH A 522 9.308 14.530 20.715 1.00 0.00 +ATOM 2088 M HOH A 522 9.841 14.447 21.467 1.00 0.00 +ATOM 2089 O HOH A 523 29.013 1.025 27.335 1.00 0.00 +ATOM 2090 H1 HOH A 523 29.828 0.674 27.661 1.00 0.00 +ATOM 2091 H2 HOH A 523 28.571 0.774 27.961 1.00 0.00 +ATOM 2092 M HOH A 523 29.063 0.945 27.460 1.00 0.00 +ATOM 2093 O HOH A 524 12.652 21.080 14.392 1.00 0.00 +ATOM 2094 H1 HOH A 524 12.460 21.572 15.273 1.00 0.00 +ATOM 2095 H2 HOH A 524 13.233 21.586 13.714 1.00 0.00 +ATOM 2096 M HOH A 524 12.703 21.212 14.419 1.00 0.00 +ATOM 2097 O HOH A 525 27.981 21.598 7.962 1.00 0.00 +ATOM 2098 H1 HOH A 525 28.665 21.280 7.342 1.00 0.00 +ATOM 2099 H2 HOH A 525 27.914 22.520 7.615 1.00 0.00 +ATOM 2100 M HOH A 525 28.062 21.678 7.834 1.00 0.00 +ATOM 2101 O HOH A 526 25.888 2.999 30.470 1.00 0.00 +ATOM 2102 H1 HOH A 526 25.580 2.223 30.196 1.00 0.00 +ATOM 2103 H2 HOH A 526 26.184 3.381 29.715 1.00 0.00 +ATOM 2104 M HOH A 526 25.886 2.947 30.335 1.00 0.00 +ATOM 2105 O HOH A 527 11.595 7.765 27.137 1.00 0.00 +ATOM 2106 H1 HOH A 527 10.807 8.032 26.714 1.00 0.00 +ATOM 2107 H2 HOH A 527 12.047 7.325 26.572 1.00 0.00 +ATOM 2108 M HOH A 527 11.551 7.742 27.006 1.00 0.00 +ATOM 2109 O HOH A 528 26.441 13.457 9.534 1.00 0.00 +ATOM 2110 H1 HOH A 528 26.420 13.725 8.668 1.00 0.00 +ATOM 2111 H2 HOH A 528 27.246 14.091 9.938 1.00 0.00 +ATOM 2112 M HOH A 528 26.544 13.576 9.473 1.00 0.00 +ATOM 2113 O HOH A 529 3.683 1.025 2.044 1.00 0.00 +ATOM 2114 H1 HOH A 529 2.866 1.437 2.354 1.00 0.00 +ATOM 2115 H2 HOH A 529 4.237 0.692 2.955 1.00 0.00 +ATOM 2116 M HOH A 529 3.649 1.036 2.205 1.00 0.00 +ATOM 2117 O HOH A 530 5.981 24.976 15.271 1.00 0.00 +ATOM 2118 H1 HOH A 530 5.847 24.090 15.091 1.00 0.00 +ATOM 2119 H2 HOH A 530 5.194 25.002 15.910 1.00 0.00 +ATOM 2120 M HOH A 530 5.860 24.863 15.332 1.00 0.00 +ATOM 2121 O HOH A 531 26.927 22.324 30.749 1.00 0.00 +ATOM 2122 H1 HOH A 531 27.854 22.260 30.569 1.00 0.00 +ATOM 2123 H2 HOH A 531 26.510 22.109 29.825 1.00 0.00 +ATOM 2124 M HOH A 531 26.994 22.287 30.604 1.00 0.00 +ATOM 2125 O HOH A 532 9.977 10.760 8.525 1.00 0.00 +ATOM 2126 H1 HOH A 532 10.077 11.042 9.465 1.00 0.00 +ATOM 2127 H2 HOH A 532 9.863 11.627 7.851 1.00 0.00 +ATOM 2128 M HOH A 532 9.975 10.912 8.560 1.00 0.00 +ATOM 2129 O HOH A 533 6.346 7.839 15.643 1.00 0.00 +ATOM 2130 H1 HOH A 533 5.961 8.229 16.375 1.00 0.00 +ATOM 2131 H2 HOH A 533 6.659 8.736 15.156 1.00 0.00 +ATOM 2132 M HOH A 533 6.336 8.009 15.676 1.00 0.00 +ATOM 2133 O HOH A 534 13.177 21.216 18.671 1.00 0.00 +ATOM 2134 H1 HOH A 534 12.302 20.992 18.953 1.00 0.00 +ATOM 2135 H2 HOH A 534 13.051 21.731 17.916 1.00 0.00 +ATOM 2136 M HOH A 534 13.045 21.255 18.608 1.00 0.00 +ATOM 2137 O HOH A 535 26.604 17.801 21.458 1.00 0.00 +ATOM 2138 H1 HOH A 535 27.338 18.059 22.005 1.00 0.00 +ATOM 2139 H2 HOH A 535 26.795 18.370 20.733 1.00 0.00 +ATOM 2140 M HOH A 535 26.726 17.910 21.435 1.00 0.00 +ATOM 2141 O HOH A 536 8.306 25.944 8.075 1.00 0.00 +ATOM 2142 H1 HOH A 536 7.538 26.320 8.340 1.00 0.00 +ATOM 2143 H2 HOH A 536 8.174 25.979 7.137 1.00 0.00 +ATOM 2144 M HOH A 536 8.187 25.998 7.986 1.00 0.00 +ATOM 2145 O HOH A 537 14.069 24.526 0.367 1.00 0.00 +ATOM 2146 H1 HOH A 537 15.042 24.778 0.197 1.00 0.00 +ATOM 2147 H2 HOH A 537 13.463 25.309 0.540 1.00 0.00 +ATOM 2148 M HOH A 537 14.118 24.663 0.367 1.00 0.00 +ATOM 2149 O HOH A 538 14.868 10.536 11.479 1.00 0.00 +ATOM 2150 H1 HOH A 538 14.918 9.798 10.901 1.00 0.00 +ATOM 2151 H2 HOH A 538 15.688 11.087 11.480 1.00 0.00 +ATOM 2152 M HOH A 538 14.983 10.511 11.402 1.00 0.00 +ATOM 2153 O HOH A 539 22.346 26.742 25.564 1.00 0.00 +ATOM 2154 H1 HOH A 539 23.125 26.275 25.236 1.00 0.00 +ATOM 2155 H2 HOH A 539 21.396 26.469 25.373 1.00 0.00 +ATOM 2156 M HOH A 539 22.323 26.645 25.496 1.00 0.00 +ATOM 2157 O HOH A 540 12.404 12.524 18.731 1.00 0.00 +ATOM 2158 H1 HOH A 540 13.177 12.302 19.136 1.00 0.00 +ATOM 2159 H2 HOH A 540 12.403 13.459 18.697 1.00 0.00 +ATOM 2160 M HOH A 540 12.506 12.618 18.780 1.00 0.00 +ATOM 2161 O HOH A 541 21.078 6.105 24.551 1.00 0.00 +ATOM 2162 H1 HOH A 541 20.769 6.147 25.367 1.00 0.00 +ATOM 2163 H2 HOH A 541 21.248 6.921 24.348 1.00 0.00 +ATOM 2164 M HOH A 541 21.060 6.218 24.632 1.00 0.00 +ATOM 2165 O HOH A 542 1.489 1.671 14.917 1.00 0.00 +ATOM 2166 H1 HOH A 542 1.582 2.010 15.834 1.00 0.00 +ATOM 2167 H2 HOH A 542 2.162 1.003 14.723 1.00 0.00 +ATOM 2168 M HOH A 542 1.590 1.627 15.012 1.00 0.00 +ATOM 2169 O HOH A 543 16.092 27.618 4.076 1.00 0.00 +ATOM 2170 H1 HOH A 543 16.368 26.567 3.934 1.00 0.00 +ATOM 2171 H2 HOH A 543 15.989 27.812 3.134 1.00 0.00 +ATOM 2172 M HOH A 543 16.115 27.505 3.933 1.00 0.00 +ATOM 2173 O HOH A 544 16.837 11.347 27.322 1.00 0.00 +ATOM 2174 H1 HOH A 544 16.392 11.082 26.572 1.00 0.00 +ATOM 2175 H2 HOH A 544 16.099 11.737 28.110 1.00 0.00 +ATOM 2176 M HOH A 544 16.681 11.364 27.327 1.00 0.00 +ATOM 2177 O HOH A 545 18.995 13.395 14.806 1.00 0.00 +ATOM 2178 H1 HOH A 545 19.800 13.596 14.453 1.00 0.00 +ATOM 2179 H2 HOH A 545 18.779 12.465 14.620 1.00 0.00 +ATOM 2180 M HOH A 545 19.073 13.299 14.735 1.00 0.00 +ATOM 2181 O HOH A 546 19.867 0.452 5.993 1.00 0.00 +ATOM 2182 H1 HOH A 546 19.231 1.017 5.638 1.00 0.00 +ATOM 2183 H2 HOH A 546 19.427 -0.370 6.247 1.00 0.00 +ATOM 2184 M HOH A 546 19.725 0.418 5.979 1.00 0.00 +ATOM 2185 O HOH A 547 27.671 15.281 26.667 1.00 0.00 +ATOM 2186 H1 HOH A 547 26.972 15.274 26.112 1.00 0.00 +ATOM 2187 H2 HOH A 547 27.338 14.470 27.021 1.00 0.00 +ATOM 2188 M HOH A 547 27.535 15.173 26.640 1.00 0.00 +ATOM 2189 O HOH A 548 18.323 13.551 25.999 1.00 0.00 +ATOM 2190 H1 HOH A 548 18.056 13.345 25.148 1.00 0.00 +ATOM 2191 H2 HOH A 548 17.861 12.677 26.280 1.00 0.00 +ATOM 2192 M HOH A 548 18.227 13.408 25.924 1.00 0.00 +ATOM 2193 O HOH A 549 7.220 6.191 22.839 1.00 0.00 +ATOM 2194 H1 HOH A 549 6.431 5.678 23.103 1.00 0.00 +ATOM 2195 H2 HOH A 549 6.933 6.621 22.111 1.00 0.00 +ATOM 2196 M HOH A 549 7.078 6.180 22.778 1.00 0.00 +ATOM 2197 O HOH A 550 27.851 11.186 26.360 1.00 0.00 +ATOM 2198 H1 HOH A 550 28.087 11.048 25.339 1.00 0.00 +ATOM 2199 H2 HOH A 550 27.107 10.492 26.671 1.00 0.00 +ATOM 2200 M HOH A 550 27.784 11.076 26.266 1.00 0.00 +ATOM 2201 O HOH A 551 7.595 9.854 14.362 1.00 0.00 +ATOM 2202 H1 HOH A 551 8.483 9.675 13.982 1.00 0.00 +ATOM 2203 H2 HOH A 551 6.983 9.706 13.439 1.00 0.00 +ATOM 2204 M HOH A 551 7.631 9.811 14.190 1.00 0.00 +ATOM 2205 O HOH A 552 24.560 28.392 19.591 1.00 0.00 +ATOM 2206 H1 HOH A 552 23.782 28.911 19.410 1.00 0.00 +ATOM 2207 H2 HOH A 552 25.101 28.206 18.800 1.00 0.00 +ATOM 2208 M HOH A 552 24.529 28.436 19.463 1.00 0.00 +ATOM 2209 O HOH A 553 2.579 22.157 7.270 1.00 0.00 +ATOM 2210 H1 HOH A 553 2.243 21.842 8.114 1.00 0.00 +ATOM 2211 H2 HOH A 553 3.240 22.852 7.461 1.00 0.00 +ATOM 2212 M HOH A 553 2.622 22.207 7.407 1.00 0.00 +ATOM 2213 O HOH A 554 21.321 13.112 18.998 1.00 0.00 +ATOM 2214 H1 HOH A 554 21.802 12.808 19.794 1.00 0.00 +ATOM 2215 H2 HOH A 554 21.995 12.621 18.290 1.00 0.00 +ATOM 2216 M HOH A 554 21.474 13.007 19.010 1.00 0.00 +ATOM 2217 O HOH A 555 14.921 4.275 22.091 1.00 0.00 +ATOM 2218 H1 HOH A 555 15.132 3.255 22.304 1.00 0.00 +ATOM 2219 H2 HOH A 555 14.033 4.208 22.577 1.00 0.00 +ATOM 2220 M HOH A 555 14.831 4.132 22.183 1.00 0.00 +ATOM 2221 O HOH A 556 10.480 30.296 28.784 1.00 0.00 +ATOM 2222 H1 HOH A 556 10.190 29.483 28.207 1.00 0.00 +ATOM 2223 H2 HOH A 556 11.398 30.619 28.542 1.00 0.00 +ATOM 2224 M HOH A 556 10.563 30.232 28.676 1.00 0.00 +ATOM 2225 O HOH A 557 -0.062 11.252 16.606 1.00 0.00 +ATOM 2226 H1 HOH A 557 0.572 11.327 17.393 1.00 0.00 +ATOM 2227 H2 HOH A 557 0.674 11.235 15.999 1.00 0.00 +ATOM 2228 M HOH A 557 0.119 11.260 16.630 1.00 0.00 +ATOM 2229 O HOH A 558 23.013 20.197 21.600 1.00 0.00 +ATOM 2230 H1 HOH A 558 22.188 20.063 22.004 1.00 0.00 +ATOM 2231 H2 HOH A 558 23.581 19.740 22.216 1.00 0.00 +ATOM 2232 M HOH A 558 22.979 20.119 21.735 1.00 0.00 +ATOM 2233 O HOH A 559 22.409 14.412 6.684 1.00 0.00 +ATOM 2234 H1 HOH A 559 22.233 13.430 6.333 1.00 0.00 +ATOM 2235 H2 HOH A 559 22.573 14.876 5.981 1.00 0.00 +ATOM 2236 M HOH A 559 22.407 14.343 6.545 1.00 0.00 +ATOM 2237 O HOH A 560 26.486 1.496 4.009 1.00 0.00 +ATOM 2238 H1 HOH A 560 25.754 1.233 3.554 1.00 0.00 +ATOM 2239 H2 HOH A 560 26.772 0.741 4.187 1.00 0.00 +ATOM 2240 M HOH A 560 26.427 1.362 3.973 1.00 0.00 +ATOM 2241 O HOH A 561 26.919 23.052 6.025 1.00 0.00 +ATOM 2242 H1 HOH A 561 26.281 23.020 6.875 1.00 0.00 +ATOM 2243 H2 HOH A 561 26.396 22.801 5.279 1.00 0.00 +ATOM 2244 M HOH A 561 26.766 23.015 6.039 1.00 0.00 +ATOM 2245 O HOH A 562 10.460 13.236 7.808 1.00 0.00 +ATOM 2246 H1 HOH A 562 11.085 13.472 7.244 1.00 0.00 +ATOM 2247 H2 HOH A 562 9.943 14.006 7.686 1.00 0.00 +ATOM 2248 M HOH A 562 10.474 13.369 7.717 1.00 0.00 +ATOM 2249 O HOH A 563 16.082 13.895 0.509 1.00 0.00 +ATOM 2250 H1 HOH A 563 16.817 13.556 0.180 1.00 0.00 +ATOM 2251 H2 HOH A 563 15.697 14.590 -0.063 1.00 0.00 +ATOM 2252 M HOH A 563 16.128 13.942 0.390 1.00 0.00 +ATOM 2253 O HOH A 564 16.603 25.120 13.487 1.00 0.00 +ATOM 2254 H1 HOH A 564 16.537 25.599 14.220 1.00 0.00 +ATOM 2255 H2 HOH A 564 16.108 25.707 13.064 1.00 0.00 +ATOM 2256 M HOH A 564 16.529 25.261 13.528 1.00 0.00 +ATOM 2257 O HOH A 565 13.294 18.755 17.836 1.00 0.00 +ATOM 2258 H1 HOH A 565 13.805 18.678 16.974 1.00 0.00 +ATOM 2259 H2 HOH A 565 13.109 19.733 18.129 1.00 0.00 +ATOM 2260 M HOH A 565 13.337 18.874 17.761 1.00 0.00 +ATOM 2261 O HOH A 566 6.146 20.191 16.802 1.00 0.00 +ATOM 2262 H1 HOH A 566 6.156 19.982 17.774 1.00 0.00 +ATOM 2263 H2 HOH A 566 5.691 21.041 16.664 1.00 0.00 +ATOM 2264 M HOH A 566 6.087 20.276 16.912 1.00 0.00 +ATOM 2265 O HOH A 567 11.243 20.200 7.225 1.00 0.00 +ATOM 2266 H1 HOH A 567 10.681 19.406 6.741 1.00 0.00 +ATOM 2267 H2 HOH A 567 11.755 20.766 6.500 1.00 0.00 +ATOM 2268 M HOH A 567 11.237 20.170 7.066 1.00 0.00 +ATOM 2269 O HOH A 568 29.472 28.105 21.866 1.00 0.00 +ATOM 2270 H1 HOH A 568 28.701 27.843 21.307 1.00 0.00 +ATOM 2271 H2 HOH A 568 29.979 28.803 21.414 1.00 0.00 +ATOM 2272 M HOH A 568 29.437 28.163 21.732 1.00 0.00 +ATOM 2273 O HOH A 569 26.408 29.006 2.477 1.00 0.00 +ATOM 2274 H1 HOH A 569 27.369 28.925 2.307 1.00 0.00 +ATOM 2275 H2 HOH A 569 26.121 28.064 2.839 1.00 0.00 +ATOM 2276 M HOH A 569 26.497 28.871 2.502 1.00 0.00 +ATOM 2277 O HOH A 570 3.132 29.521 26.670 1.00 0.00 +ATOM 2278 H1 HOH A 570 3.007 29.832 25.862 1.00 0.00 +ATOM 2279 H2 HOH A 570 2.258 29.641 27.085 1.00 0.00 +ATOM 2280 M HOH A 570 3.000 29.578 26.618 1.00 0.00 +ATOM 2281 O HOH A 571 17.832 10.848 14.558 1.00 0.00 +ATOM 2282 H1 HOH A 571 18.040 10.365 15.563 1.00 0.00 +ATOM 2283 H2 HOH A 571 18.332 10.396 13.943 1.00 0.00 +ATOM 2284 M HOH A 571 17.925 10.725 14.610 1.00 0.00 +ATOM 2285 O HOH A 572 6.421 13.175 6.611 1.00 0.00 +ATOM 2286 H1 HOH A 572 5.450 13.441 6.202 1.00 0.00 +ATOM 2287 H2 HOH A 572 6.703 12.509 6.011 1.00 0.00 +ATOM 2288 M HOH A 572 6.331 13.123 6.478 1.00 0.00 +ATOM 2289 O HOH A 573 30.738 8.710 29.887 1.00 0.00 +ATOM 2290 H1 HOH A 573 31.357 9.512 29.844 1.00 0.00 +ATOM 2291 H2 HOH A 573 30.141 9.201 30.457 1.00 0.00 +ATOM 2292 M HOH A 573 30.741 8.880 29.957 1.00 0.00 +ATOM 2293 O HOH A 574 30.560 18.958 23.658 1.00 0.00 +ATOM 2294 H1 HOH A 574 30.556 17.938 23.387 1.00 0.00 +ATOM 2295 H2 HOH A 574 30.765 19.310 22.626 1.00 0.00 +ATOM 2296 M HOH A 574 30.586 18.870 23.486 1.00 0.00 +ATOM 2297 O HOH A 575 29.614 26.266 5.840 1.00 0.00 +ATOM 2298 H1 HOH A 575 30.493 26.340 5.978 1.00 0.00 +ATOM 2299 H2 HOH A 575 29.398 25.686 5.170 1.00 0.00 +ATOM 2300 M HOH A 575 29.702 26.200 5.770 1.00 0.00 +ATOM 2301 O HOH A 576 21.034 6.018 9.568 1.00 0.00 +ATOM 2302 H1 HOH A 576 21.325 6.832 9.685 1.00 0.00 +ATOM 2303 H2 HOH A 576 21.482 5.809 8.800 1.00 0.00 +ATOM 2304 M HOH A 576 21.132 6.098 9.482 1.00 0.00 +ATOM 2305 O HOH A 577 11.919 9.532 29.269 1.00 0.00 +ATOM 2306 H1 HOH A 577 11.073 10.112 29.058 1.00 0.00 +ATOM 2307 H2 HOH A 577 11.793 9.095 28.522 1.00 0.00 +ATOM 2308 M HOH A 577 11.791 9.551 29.142 1.00 0.00 +ATOM 2309 O HOH A 578 12.274 13.414 5.757 1.00 0.00 +ATOM 2310 H1 HOH A 578 12.438 13.896 4.756 1.00 0.00 +ATOM 2311 H2 HOH A 578 13.068 13.103 6.180 1.00 0.00 +ATOM 2312 M HOH A 578 12.401 13.437 5.681 1.00 0.00 +ATOM 2313 O HOH A 579 8.217 2.694 22.307 1.00 0.00 +ATOM 2314 H1 HOH A 579 8.993 2.653 21.921 1.00 0.00 +ATOM 2315 H2 HOH A 579 7.721 2.897 21.364 1.00 0.00 +ATOM 2316 M HOH A 579 8.254 2.715 22.132 1.00 0.00 +ATOM 2317 O HOH A 580 26.068 27.903 23.678 1.00 0.00 +ATOM 2318 H1 HOH A 580 26.058 28.145 24.550 1.00 0.00 +ATOM 2319 H2 HOH A 580 26.663 27.107 23.882 1.00 0.00 +ATOM 2320 M HOH A 580 26.145 27.830 23.820 1.00 0.00 +ATOM 2321 O HOH A 581 24.158 8.488 2.366 1.00 0.00 +ATOM 2322 H1 HOH A 581 24.044 9.347 2.128 1.00 0.00 +ATOM 2323 H2 HOH A 581 24.823 8.385 2.990 1.00 0.00 +ATOM 2324 M HOH A 581 24.231 8.588 2.417 1.00 0.00 +ATOM 2325 O HOH A 582 5.208 15.792 18.344 1.00 0.00 +ATOM 2326 H1 HOH A 582 6.039 15.591 17.778 1.00 0.00 +ATOM 2327 H2 HOH A 582 4.542 15.296 17.812 1.00 0.00 +ATOM 2328 M HOH A 582 5.230 15.700 18.199 1.00 0.00 +ATOM 2329 O HOH A 583 26.317 24.884 2.685 1.00 0.00 +ATOM 2330 H1 HOH A 583 26.242 25.104 1.588 1.00 0.00 +ATOM 2331 H2 HOH A 583 25.957 23.927 2.846 1.00 0.00 +ATOM 2332 M HOH A 583 26.259 24.786 2.562 1.00 0.00 +ATOM 2333 O HOH A 584 12.720 11.876 25.303 1.00 0.00 +ATOM 2334 H1 HOH A 584 12.930 10.977 25.682 1.00 0.00 +ATOM 2335 H2 HOH A 584 12.914 12.501 26.055 1.00 0.00 +ATOM 2336 M HOH A 584 12.773 11.840 25.452 1.00 0.00 +ATOM 2337 O HOH A 585 17.392 5.904 19.889 1.00 0.00 +ATOM 2338 H1 HOH A 585 17.212 5.027 19.462 1.00 0.00 +ATOM 2339 H2 HOH A 585 16.588 6.243 20.094 1.00 0.00 +ATOM 2340 M HOH A 585 17.262 5.833 19.860 1.00 0.00 +ATOM 2341 O HOH A 586 11.780 5.211 7.760 1.00 0.00 +ATOM 2342 H1 HOH A 586 12.230 5.880 8.164 1.00 0.00 +ATOM 2343 H2 HOH A 586 11.538 5.596 6.782 1.00 0.00 +ATOM 2344 M HOH A 586 11.808 5.350 7.685 1.00 0.00 +ATOM 2345 O HOH A 587 1.564 1.570 27.394 1.00 0.00 +ATOM 2346 H1 HOH A 587 2.120 1.953 28.156 1.00 0.00 +ATOM 2347 H2 HOH A 587 1.379 0.721 27.380 1.00 0.00 +ATOM 2348 M HOH A 587 1.613 1.508 27.493 1.00 0.00 +ATOM 2349 O HOH A 588 0.877 10.286 23.101 1.00 0.00 +ATOM 2350 H1 HOH A 588 1.083 10.327 22.119 1.00 0.00 +ATOM 2351 H2 HOH A 588 0.634 9.368 23.308 1.00 0.00 +ATOM 2352 M HOH A 588 0.872 10.170 22.999 1.00 0.00 +ATOM 2353 O HOH A 589 27.825 5.714 12.861 1.00 0.00 +ATOM 2354 H1 HOH A 589 27.481 5.211 12.200 1.00 0.00 +ATOM 2355 H2 HOH A 589 28.169 6.531 12.497 1.00 0.00 +ATOM 2356 M HOH A 589 27.825 5.755 12.726 1.00 0.00 +ATOM 2357 O HOH A 590 23.605 9.713 6.050 1.00 0.00 +ATOM 2358 H1 HOH A 590 23.220 8.998 5.625 1.00 0.00 +ATOM 2359 H2 HOH A 590 23.297 9.586 7.004 1.00 0.00 +ATOM 2360 M HOH A 590 23.513 9.602 6.120 1.00 0.00 +ATOM 2361 O HOH A 591 13.798 16.296 12.339 1.00 0.00 +ATOM 2362 H1 HOH A 591 13.134 15.746 11.701 1.00 0.00 +ATOM 2363 H2 HOH A 591 14.108 15.484 12.810 1.00 0.00 +ATOM 2364 M HOH A 591 13.751 16.117 12.317 1.00 0.00 +ATOM 2365 O HOH A 592 21.776 13.334 14.010 1.00 0.00 +ATOM 2366 H1 HOH A 592 22.339 12.659 13.373 1.00 0.00 +ATOM 2367 H2 HOH A 592 21.295 14.062 13.337 1.00 0.00 +ATOM 2368 M HOH A 592 21.787 13.341 13.837 1.00 0.00 +ATOM 2369 O HOH A 593 18.412 21.487 8.045 1.00 0.00 +ATOM 2370 H1 HOH A 593 18.591 22.304 7.666 1.00 0.00 +ATOM 2371 H2 HOH A 593 19.012 20.900 7.605 1.00 0.00 +ATOM 2372 M HOH A 593 18.514 21.518 7.937 1.00 0.00 +ATOM 2373 O HOH A 594 18.815 20.218 16.057 1.00 0.00 +ATOM 2374 H1 HOH A 594 18.291 19.742 16.611 1.00 0.00 +ATOM 2375 H2 HOH A 594 18.637 21.175 15.943 1.00 0.00 +ATOM 2376 M HOH A 594 18.723 20.282 16.115 1.00 0.00 +ATOM 2377 O HOH A 595 26.742 13.258 21.678 1.00 0.00 +ATOM 2378 H1 HOH A 595 27.668 12.793 21.191 1.00 0.00 +ATOM 2379 H2 HOH A 595 26.383 14.019 20.998 1.00 0.00 +ATOM 2380 M HOH A 595 26.817 13.297 21.524 1.00 0.00 +ATOM 2381 O HOH A 596 6.022 13.978 30.878 1.00 0.00 +ATOM 2382 H1 HOH A 596 5.403 14.752 30.426 1.00 0.00 +ATOM 2383 H2 HOH A 596 5.870 13.163 30.469 1.00 0.00 +ATOM 2384 M HOH A 596 5.920 13.972 30.764 1.00 0.00 +ATOM 2385 O HOH A 597 16.125 16.071 17.721 1.00 0.00 +ATOM 2386 H1 HOH A 597 16.697 15.346 17.394 1.00 0.00 +ATOM 2387 H2 HOH A 597 16.027 16.125 18.689 1.00 0.00 +ATOM 2388 M HOH A 597 16.188 15.982 17.805 1.00 0.00 +ATOM 2389 O HOH A 598 5.611 8.938 24.006 1.00 0.00 +ATOM 2390 H1 HOH A 598 5.461 9.934 23.724 1.00 0.00 +ATOM 2391 H2 HOH A 598 4.943 8.375 24.569 1.00 0.00 +ATOM 2392 M HOH A 598 5.503 8.995 24.043 1.00 0.00 +ATOM 2393 O HOH A 599 28.020 25.650 26.764 1.00 0.00 +ATOM 2394 H1 HOH A 599 27.961 25.654 25.807 1.00 0.00 +ATOM 2395 H2 HOH A 599 27.635 24.660 27.155 1.00 0.00 +ATOM 2396 M HOH A 599 27.961 25.520 26.689 1.00 0.00 +ATOM 2397 O HOH A 600 19.776 14.700 7.831 1.00 0.00 +ATOM 2398 H1 HOH A 600 19.482 13.701 7.758 1.00 0.00 +ATOM 2399 H2 HOH A 600 20.625 14.710 7.366 1.00 0.00 +ATOM 2400 M HOH A 600 19.850 14.569 7.760 1.00 0.00 +ATOM 2401 O HOH A 601 26.009 9.633 30.283 1.00 0.00 +ATOM 2402 H1 HOH A 601 25.960 8.774 30.972 1.00 0.00 +ATOM 2403 H2 HOH A 601 25.818 9.172 29.459 1.00 0.00 +ATOM 2404 M HOH A 601 25.978 9.459 30.265 1.00 0.00 +ATOM 2405 O HOH A 602 9.785 6.295 12.618 1.00 0.00 +ATOM 2406 H1 HOH A 602 9.306 6.247 13.492 1.00 0.00 +ATOM 2407 H2 HOH A 602 9.881 5.488 12.447 1.00 0.00 +ATOM 2408 M HOH A 602 9.734 6.182 12.711 1.00 0.00 +ATOM 2409 O HOH A 603 28.691 10.055 30.993 1.00 0.00 +ATOM 2410 H1 HOH A 603 27.704 9.732 30.869 1.00 0.00 +ATOM 2411 H2 HOH A 603 28.810 10.955 30.421 1.00 0.00 +ATOM 2412 M HOH A 603 28.577 10.131 30.901 1.00 0.00 +ATOM 2413 O HOH A 604 30.131 5.207 14.262 1.00 0.00 +ATOM 2414 H1 HOH A 604 30.799 4.956 13.666 1.00 0.00 +ATOM 2415 H2 HOH A 604 29.356 5.240 13.551 1.00 0.00 +ATOM 2416 M HOH A 604 30.117 5.178 14.090 1.00 0.00 +ATOM 2417 O HOH A 605 24.323 2.356 8.172 1.00 0.00 +ATOM 2418 H1 HOH A 605 23.725 1.817 7.561 1.00 0.00 +ATOM 2419 H2 HOH A 605 24.331 1.833 9.003 1.00 0.00 +ATOM 2420 M HOH A 605 24.245 2.216 8.201 1.00 0.00 +ATOM 2421 O HOH A 606 18.918 30.465 20.646 1.00 0.00 +ATOM 2422 H1 HOH A 606 19.827 30.601 20.789 1.00 0.00 +ATOM 2423 H2 HOH A 606 18.442 31.268 20.328 1.00 0.00 +ATOM 2424 M HOH A 606 18.975 30.589 20.623 1.00 0.00 +ATOM 2425 O HOH A 607 9.201 28.905 19.370 1.00 0.00 +ATOM 2426 H1 HOH A 607 8.474 28.735 19.774 1.00 0.00 +ATOM 2427 H2 HOH A 607 10.041 28.602 19.807 1.00 0.00 +ATOM 2428 M HOH A 607 9.216 28.843 19.481 1.00 0.00 +ATOM 2429 O HOH A 608 8.699 17.179 19.216 1.00 0.00 +ATOM 2430 H1 HOH A 608 9.524 16.933 18.811 1.00 0.00 +ATOM 2431 H2 HOH A 608 8.971 17.926 19.729 1.00 0.00 +ATOM 2432 M HOH A 608 8.844 17.245 19.230 1.00 0.00 +ATOM 2433 O HOH A 609 14.813 27.012 12.849 1.00 0.00 +ATOM 2434 H1 HOH A 609 15.172 27.790 13.451 1.00 0.00 +ATOM 2435 H2 HOH A 609 15.207 27.121 11.980 1.00 0.00 +ATOM 2436 M HOH A 609 14.912 27.129 12.814 1.00 0.00 +ATOM 2437 O HOH A 610 28.203 30.693 14.882 1.00 0.00 +ATOM 2438 H1 HOH A 610 28.539 30.710 15.682 1.00 0.00 +ATOM 2439 H2 HOH A 610 28.272 29.827 14.431 1.00 0.00 +ATOM 2440 M HOH A 610 28.257 30.581 14.928 1.00 0.00 +ATOM 2441 O HOH A 611 10.445 11.397 4.380 1.00 0.00 +ATOM 2442 H1 HOH A 611 10.954 11.425 3.511 1.00 0.00 +ATOM 2443 H2 HOH A 611 10.745 12.249 4.740 1.00 0.00 +ATOM 2444 M HOH A 611 10.551 11.513 4.313 1.00 0.00 +ATOM 2445 O HOH A 612 20.239 19.393 7.366 1.00 0.00 +ATOM 2446 H1 HOH A 612 20.971 18.972 7.595 1.00 0.00 +ATOM 2447 H2 HOH A 612 20.408 19.428 6.418 1.00 0.00 +ATOM 2448 M HOH A 612 20.358 19.342 7.271 1.00 0.00 +ATOM 2449 O HOH A 613 14.007 6.642 10.777 1.00 0.00 +ATOM 2450 H1 HOH A 613 13.978 6.730 11.695 1.00 0.00 +ATOM 2451 H2 HOH A 613 13.096 7.030 10.443 1.00 0.00 +ATOM 2452 M HOH A 613 13.883 6.705 10.854 1.00 0.00 +ATOM 2453 O HOH A 614 30.058 20.450 27.832 1.00 0.00 +ATOM 2454 H1 HOH A 614 29.823 19.782 27.212 1.00 0.00 +ATOM 2455 H2 HOH A 614 30.875 20.605 27.414 1.00 0.00 +ATOM 2456 M HOH A 614 30.135 20.382 27.695 1.00 0.00 +ATOM 2457 O HOH A 615 7.173 5.382 5.507 1.00 0.00 +ATOM 2458 H1 HOH A 615 6.440 4.987 4.942 1.00 0.00 +ATOM 2459 H2 HOH A 615 7.853 4.848 5.774 1.00 0.00 +ATOM 2460 M HOH A 615 7.166 5.259 5.468 1.00 0.00 +ATOM 2461 O HOH A 616 24.954 31.042 12.909 1.00 0.00 +ATOM 2462 H1 HOH A 616 25.345 30.849 13.756 1.00 0.00 +ATOM 2463 H2 HOH A 616 25.850 31.091 12.501 1.00 0.00 +ATOM 2464 M HOH A 616 25.124 31.023 12.967 1.00 0.00 +ATOM 2465 O HOH A 617 19.134 28.003 6.403 1.00 0.00 +ATOM 2466 H1 HOH A 617 18.359 27.860 6.770 1.00 0.00 +ATOM 2467 H2 HOH A 617 19.202 27.812 7.286 1.00 0.00 +ATOM 2468 M HOH A 617 19.041 27.959 6.568 1.00 0.00 +ATOM 2469 O HOH A 618 9.827 3.407 8.809 1.00 0.00 +ATOM 2470 H1 HOH A 618 10.263 2.993 9.799 1.00 0.00 +ATOM 2471 H2 HOH A 618 10.563 4.060 8.446 1.00 0.00 +ATOM 2472 M HOH A 618 9.982 3.438 8.892 1.00 0.00 +ATOM 2473 O HOH A 619 21.927 19.381 12.881 1.00 0.00 +ATOM 2474 H1 HOH A 619 22.474 18.773 13.307 1.00 0.00 +ATOM 2475 H2 HOH A 619 21.037 18.887 12.662 1.00 0.00 +ATOM 2476 M HOH A 619 21.882 19.235 12.908 1.00 0.00 +ATOM 2477 O HOH A 620 5.670 24.523 5.869 1.00 0.00 +ATOM 2478 H1 HOH A 620 6.365 25.214 5.504 1.00 0.00 +ATOM 2479 H2 HOH A 620 4.872 24.666 5.178 1.00 0.00 +ATOM 2480 M HOH A 620 5.657 24.633 5.730 1.00 0.00 +ATOM 2481 O HOH A 621 16.476 21.264 21.142 1.00 0.00 +ATOM 2482 H1 HOH A 621 16.425 21.075 20.163 1.00 0.00 +ATOM 2483 H2 HOH A 621 17.328 21.618 21.258 1.00 0.00 +ATOM 2484 M HOH A 621 16.582 21.286 21.028 1.00 0.00 +ATOM 2485 O HOH A 622 15.692 1.796 2.283 1.00 0.00 +ATOM 2486 H1 HOH A 622 16.096 2.411 1.645 1.00 0.00 +ATOM 2487 H2 HOH A 622 15.270 2.392 2.974 1.00 0.00 +ATOM 2488 M HOH A 622 15.689 1.956 2.290 1.00 0.00 +ATOM 2489 O HOH A 623 22.259 1.206 17.074 1.00 0.00 +ATOM 2490 H1 HOH A 623 22.684 1.874 16.656 1.00 0.00 +ATOM 2491 H2 HOH A 623 22.134 0.731 16.289 1.00 0.00 +ATOM 2492 M HOH A 623 22.299 1.231 16.915 1.00 0.00 +ATOM 2493 O HOH A 624 15.755 10.980 17.649 1.00 0.00 +ATOM 2494 H1 HOH A 624 15.715 10.414 16.770 1.00 0.00 +ATOM 2495 H2 HOH A 624 15.792 10.243 18.298 1.00 0.00 +ATOM 2496 M HOH A 624 15.755 10.808 17.618 1.00 0.00 +ATOM 2497 O HOH A 625 12.133 22.773 9.998 1.00 0.00 +ATOM 2498 H1 HOH A 625 11.870 21.970 9.739 1.00 0.00 +ATOM 2499 H2 HOH A 625 11.353 23.169 9.416 1.00 0.00 +ATOM 2500 M HOH A 625 11.995 22.719 9.887 1.00 0.00 +ATOM 2501 O HOH A 626 7.368 25.133 11.584 1.00 0.00 +ATOM 2502 H1 HOH A 626 7.753 24.451 12.024 1.00 0.00 +ATOM 2503 H2 HOH A 626 6.630 25.400 12.012 1.00 0.00 +ATOM 2504 M HOH A 626 7.321 25.078 11.699 1.00 0.00 +ATOM 2505 O HOH A 627 25.542 30.569 15.646 1.00 0.00 +ATOM 2506 H1 HOH A 627 26.363 30.658 15.443 1.00 0.00 +ATOM 2507 H2 HOH A 627 25.482 31.058 16.391 1.00 0.00 +ATOM 2508 M HOH A 627 25.642 30.645 15.717 1.00 0.00 +ATOM 2509 O HOH A 628 18.571 23.384 26.528 1.00 0.00 +ATOM 2510 H1 HOH A 628 17.917 23.768 27.119 1.00 0.00 +ATOM 2511 H2 HOH A 628 18.128 22.775 25.987 1.00 0.00 +ATOM 2512 M HOH A 628 18.426 23.354 26.534 1.00 0.00 +ATOM 2513 O HOH A 629 28.934 15.376 18.633 1.00 0.00 +ATOM 2514 H1 HOH A 629 28.650 15.439 17.700 1.00 0.00 +ATOM 2515 H2 HOH A 629 29.717 14.884 18.709 1.00 0.00 +ATOM 2516 M HOH A 629 29.000 15.319 18.520 1.00 0.00 +ATOM 2517 O HOH A 630 15.014 12.532 28.824 1.00 0.00 +ATOM 2518 H1 HOH A 630 15.483 13.298 28.580 1.00 0.00 +ATOM 2519 H2 HOH A 630 15.059 12.486 29.753 1.00 0.00 +ATOM 2520 M HOH A 630 15.082 12.627 28.915 1.00 0.00 +ATOM 2521 O HOH A 631 4.786 16.691 8.645 1.00 0.00 +ATOM 2522 H1 HOH A 631 4.516 16.595 7.812 1.00 0.00 +ATOM 2523 H2 HOH A 631 5.275 15.699 9.034 1.00 0.00 +ATOM 2524 M HOH A 631 4.815 16.548 8.586 1.00 0.00 +ATOM 2525 O HOH A 632 0.423 31.343 8.487 1.00 0.00 +ATOM 2526 H1 HOH A 632 -0.280 31.203 7.883 1.00 0.00 +ATOM 2527 H2 HOH A 632 0.483 30.492 8.816 1.00 0.00 +ATOM 2528 M HOH A 632 0.338 31.212 8.451 1.00 0.00 +ATOM 2529 O HOH A 633 14.559 7.480 17.475 1.00 0.00 +ATOM 2530 H1 HOH A 633 14.822 7.776 16.458 1.00 0.00 +ATOM 2531 H2 HOH A 633 15.081 8.067 18.088 1.00 0.00 +ATOM 2532 M HOH A 633 14.662 7.596 17.421 1.00 0.00 +ATOM 2533 O HOH A 634 1.345 7.862 1.951 1.00 0.00 +ATOM 2534 H1 HOH A 634 2.085 7.656 2.604 1.00 0.00 +ATOM 2535 H2 HOH A 634 1.336 8.767 1.726 1.00 0.00 +ATOM 2536 M HOH A 634 1.441 7.954 2.007 1.00 0.00 +ATOM 2537 O HOH A 635 10.683 5.918 29.272 1.00 0.00 +ATOM 2538 H1 HOH A 635 11.198 6.454 28.661 1.00 0.00 +ATOM 2539 H2 HOH A 635 9.890 6.086 28.943 1.00 0.00 +ATOM 2540 M HOH A 635 10.646 6.011 29.148 1.00 0.00 +ATOM 2541 O HOH A 636 1.997 10.926 14.314 1.00 0.00 +ATOM 2542 H1 HOH A 636 2.744 10.908 14.885 1.00 0.00 +ATOM 2543 H2 HOH A 636 2.299 10.339 13.671 1.00 0.00 +ATOM 2544 M HOH A 636 2.136 10.846 14.304 1.00 0.00 +ATOM 2545 O HOH A 637 30.196 23.750 26.632 1.00 0.00 +ATOM 2546 H1 HOH A 637 30.706 23.749 25.723 1.00 0.00 +ATOM 2547 H2 HOH A 637 29.732 24.520 26.407 1.00 0.00 +ATOM 2548 M HOH A 637 30.203 23.852 26.483 1.00 0.00 +ATOM 2549 O HOH A 638 9.951 5.986 21.856 1.00 0.00 +ATOM 2550 H1 HOH A 638 9.121 6.107 22.329 1.00 0.00 +ATOM 2551 H2 HOH A 638 10.253 6.809 21.921 1.00 0.00 +ATOM 2552 M HOH A 638 9.881 6.110 21.927 1.00 0.00 +ATOM 2553 O HOH A 639 23.604 11.400 2.254 1.00 0.00 +ATOM 2554 H1 HOH A 639 23.114 11.298 1.278 1.00 0.00 +ATOM 2555 H2 HOH A 639 24.469 11.846 1.899 1.00 0.00 +ATOM 2556 M HOH A 639 23.653 11.445 2.079 1.00 0.00 +ATOM 2557 O HOH A 640 2.381 29.319 2.251 1.00 0.00 +ATOM 2558 H1 HOH A 640 3.163 28.927 2.491 1.00 0.00 +ATOM 2559 H2 HOH A 640 2.499 30.288 2.110 1.00 0.00 +ATOM 2560 M HOH A 640 2.500 29.396 2.264 1.00 0.00 +ATOM 2561 O HOH A 641 2.841 23.657 2.106 1.00 0.00 +ATOM 2562 H1 HOH A 641 2.472 24.491 1.676 1.00 0.00 +ATOM 2563 H2 HOH A 641 2.169 23.022 2.085 1.00 0.00 +ATOM 2564 M HOH A 641 2.703 23.683 2.046 1.00 0.00 +ATOM 2565 O HOH A 642 13.600 27.481 1.095 1.00 0.00 +ATOM 2566 H1 HOH A 642 13.175 27.839 1.904 1.00 0.00 +ATOM 2567 H2 HOH A 642 14.378 27.790 0.689 1.00 0.00 +ATOM 2568 M HOH A 642 13.647 27.569 1.148 1.00 0.00 +ATOM 2569 O HOH A 643 21.146 23.663 9.170 1.00 0.00 +ATOM 2570 H1 HOH A 643 21.082 22.821 9.745 1.00 0.00 +ATOM 2571 H2 HOH A 643 20.477 24.032 8.628 1.00 0.00 +ATOM 2572 M HOH A 643 21.049 23.601 9.175 1.00 0.00 +ATOM 2573 O HOH A 644 14.539 28.615 27.605 1.00 0.00 +ATOM 2574 H1 HOH A 644 15.364 28.171 27.925 1.00 0.00 +ATOM 2575 H2 HOH A 644 13.751 27.921 27.685 1.00 0.00 +ATOM 2576 M HOH A 644 14.544 28.465 27.658 1.00 0.00 +ATOM 2577 O HOH A 645 18.886 23.951 7.530 1.00 0.00 +ATOM 2578 H1 HOH A 645 19.250 24.520 6.813 1.00 0.00 +ATOM 2579 H2 HOH A 645 17.876 24.090 7.456 1.00 0.00 +ATOM 2580 M HOH A 645 18.801 24.044 7.425 1.00 0.00 +ATOM 2581 O HOH A 646 5.706 27.188 8.867 1.00 0.00 +ATOM 2582 H1 HOH A 646 5.267 28.005 9.053 1.00 0.00 +ATOM 2583 H2 HOH A 646 5.091 26.333 9.085 1.00 0.00 +ATOM 2584 M HOH A 646 5.567 27.183 8.920 1.00 0.00 +ATOM 2585 O HOH A 647 29.858 17.755 20.148 1.00 0.00 +ATOM 2586 H1 HOH A 647 29.332 17.154 19.700 1.00 0.00 +ATOM 2587 H2 HOH A 647 30.114 17.270 20.820 1.00 0.00 +ATOM 2588 M HOH A 647 29.823 17.611 20.178 1.00 0.00 +ATOM 2589 O HOH A 648 5.415 12.686 15.136 1.00 0.00 +ATOM 2590 H1 HOH A 648 5.152 11.766 15.429 1.00 0.00 +ATOM 2591 H2 HOH A 648 6.395 12.661 15.303 1.00 0.00 +ATOM 2592 M HOH A 648 5.509 12.561 15.197 1.00 0.00 +ATOM 2593 O HOH A 649 24.188 26.080 15.611 1.00 0.00 +ATOM 2594 H1 HOH A 649 23.922 27.025 15.737 1.00 0.00 +ATOM 2595 H2 HOH A 649 24.329 25.956 14.800 1.00 0.00 +ATOM 2596 M HOH A 649 24.171 26.189 15.521 1.00 0.00 +ATOM 2597 O HOH A 650 1.009 4.520 4.077 1.00 0.00 +ATOM 2598 H1 HOH A 650 0.940 3.599 4.126 1.00 0.00 +ATOM 2599 H2 HOH A 650 0.274 4.796 3.436 1.00 0.00 +ATOM 2600 M HOH A 650 0.903 4.435 3.999 1.00 0.00 +ATOM 2601 O HOH A 651 4.289 23.443 21.552 1.00 0.00 +ATOM 2602 H1 HOH A 651 4.155 23.820 22.462 1.00 0.00 +ATOM 2603 H2 HOH A 651 3.502 22.782 21.488 1.00 0.00 +ATOM 2604 M HOH A 651 4.167 23.405 21.664 1.00 0.00 +ATOM 2605 O HOH A 652 11.010 22.727 26.287 1.00 0.00 +ATOM 2606 H1 HOH A 652 11.440 23.614 26.150 1.00 0.00 +ATOM 2607 H2 HOH A 652 11.183 22.061 25.559 1.00 0.00 +ATOM 2608 M HOH A 652 11.090 22.756 26.173 1.00 0.00 +ATOM 2609 O HOH A 653 28.171 4.343 23.888 1.00 0.00 +ATOM 2610 H1 HOH A 653 27.632 5.261 24.050 1.00 0.00 +ATOM 2611 H2 HOH A 653 27.645 3.594 24.358 1.00 0.00 +ATOM 2612 M HOH A 653 28.031 4.366 23.972 1.00 0.00 +ATOM 2613 O HOH A 654 13.475 3.143 7.654 1.00 0.00 +ATOM 2614 H1 HOH A 654 12.875 4.000 7.622 1.00 0.00 +ATOM 2615 H2 HOH A 654 14.395 3.427 7.834 1.00 0.00 +ATOM 2616 M HOH A 654 13.518 3.294 7.673 1.00 0.00 +ATOM 2617 O HOH A 655 8.238 17.751 30.345 1.00 0.00 +ATOM 2618 H1 HOH A 655 8.365 18.458 31.079 1.00 0.00 +ATOM 2619 H2 HOH A 655 8.127 18.357 29.454 1.00 0.00 +ATOM 2620 M HOH A 655 8.240 17.924 30.324 1.00 0.00 +ATOM 2621 O HOH A 656 6.572 3.349 20.105 1.00 0.00 +ATOM 2622 H1 HOH A 656 5.779 4.014 20.252 1.00 0.00 +ATOM 2623 H2 HOH A 656 7.315 4.035 19.892 1.00 0.00 +ATOM 2624 M HOH A 656 6.565 3.527 20.097 1.00 0.00 +ATOM 2625 O HOH A 657 3.264 26.409 28.886 1.00 0.00 +ATOM 2626 H1 HOH A 657 4.236 26.276 29.071 1.00 0.00 +ATOM 2627 H2 HOH A 657 2.963 27.196 29.285 1.00 0.00 +ATOM 2628 M HOH A 657 3.352 26.495 28.963 1.00 0.00 +ATOM 2629 O HOH A 658 29.283 14.671 3.134 1.00 0.00 +ATOM 2630 H1 HOH A 658 29.367 15.406 3.832 1.00 0.00 +ATOM 2631 H2 HOH A 658 28.670 15.256 2.781 1.00 0.00 +ATOM 2632 M HOH A 658 29.214 14.845 3.180 1.00 0.00 +ATOM 2633 O HOH A 659 25.098 28.090 -0.111 1.00 0.00 +ATOM 2634 H1 HOH A 659 24.961 28.482 0.866 1.00 0.00 +ATOM 2635 H2 HOH A 659 24.645 27.280 0.166 1.00 0.00 +ATOM 2636 M HOH A 659 25.020 28.035 0.054 1.00 0.00 +ATOM 2637 O HOH A 660 23.912 8.212 19.285 1.00 0.00 +ATOM 2638 H1 HOH A 660 24.258 7.657 18.466 1.00 0.00 +ATOM 2639 H2 HOH A 660 22.986 7.792 19.431 1.00 0.00 +ATOM 2640 M HOH A 660 23.836 8.083 19.196 1.00 0.00 +ATOM 2641 O HOH A 661 13.739 4.507 13.550 1.00 0.00 +ATOM 2642 H1 HOH A 661 14.102 5.336 13.597 1.00 0.00 +ATOM 2643 H2 HOH A 661 14.386 3.824 14.016 1.00 0.00 +ATOM 2644 M HOH A 661 13.872 4.526 13.618 1.00 0.00 +ATOM 2645 O HOH A 662 9.951 28.936 31.096 1.00 0.00 +ATOM 2646 H1 HOH A 662 10.441 29.418 30.331 1.00 0.00 +ATOM 2647 H2 HOH A 662 10.062 29.680 31.731 1.00 0.00 +ATOM 2648 M HOH A 662 10.030 29.098 31.079 1.00 0.00 +ATOM 2649 O HOH A 663 24.214 7.178 16.793 1.00 0.00 +ATOM 2650 H1 HOH A 663 25.026 7.108 16.024 1.00 0.00 +ATOM 2651 H2 HOH A 663 23.746 6.311 16.827 1.00 0.00 +ATOM 2652 M HOH A 663 24.259 7.054 16.696 1.00 0.00 +ATOM 2653 O HOH A 664 21.984 16.644 27.950 1.00 0.00 +ATOM 2654 H1 HOH A 664 21.342 16.597 28.512 1.00 0.00 +ATOM 2655 H2 HOH A 664 22.531 17.292 28.373 1.00 0.00 +ATOM 2656 M HOH A 664 21.972 16.723 28.080 1.00 0.00 +ATOM 2657 O HOH A 665 4.487 28.207 18.914 1.00 0.00 +ATOM 2658 H1 HOH A 665 4.795 28.362 17.942 1.00 0.00 +ATOM 2659 H2 HOH A 665 3.441 28.645 18.843 1.00 0.00 +ATOM 2660 M HOH A 665 4.390 28.285 18.777 1.00 0.00 +ATOM 2661 O HOH A 666 10.376 21.452 4.026 1.00 0.00 +ATOM 2662 H1 HOH A 666 10.792 22.182 3.429 1.00 0.00 +ATOM 2663 H2 HOH A 666 9.413 21.588 4.051 1.00 0.00 +ATOM 2664 M HOH A 666 10.304 21.567 3.950 1.00 0.00 +ATOM 2665 O HOH A 667 28.575 24.493 4.069 1.00 0.00 +ATOM 2666 H1 HOH A 667 28.019 24.341 4.837 1.00 0.00 +ATOM 2667 H2 HOH A 667 27.901 24.518 3.271 1.00 0.00 +ATOM 2668 M HOH A 667 28.412 24.476 4.065 1.00 0.00 +ATOM 2669 O HOH A 668 6.254 12.196 26.845 1.00 0.00 +ATOM 2670 H1 HOH A 668 6.941 12.626 26.652 1.00 0.00 +ATOM 2671 H2 HOH A 668 5.506 12.680 26.492 1.00 0.00 +ATOM 2672 M HOH A 668 6.246 12.317 26.773 1.00 0.00 +ATOM 2673 O HOH A 669 23.489 25.910 0.496 1.00 0.00 +ATOM 2674 H1 HOH A 669 22.460 25.941 0.758 1.00 0.00 +ATOM 2675 H2 HOH A 669 23.655 24.985 0.462 1.00 0.00 +ATOM 2676 M HOH A 669 23.375 25.792 0.526 1.00 0.00 +ATOM 2677 O HOH A 670 14.081 7.418 13.366 1.00 0.00 +ATOM 2678 H1 HOH A 670 14.945 7.835 13.707 1.00 0.00 +ATOM 2679 H2 HOH A 670 13.437 7.874 13.830 1.00 0.00 +ATOM 2680 M HOH A 670 14.110 7.534 13.472 1.00 0.00 +ATOM 2681 O HOH A 671 4.423 8.500 21.577 1.00 0.00 +ATOM 2682 H1 HOH A 671 3.885 7.880 21.865 1.00 0.00 +ATOM 2683 H2 HOH A 671 4.833 8.491 22.526 1.00 0.00 +ATOM 2684 M HOH A 671 4.406 8.417 21.740 1.00 0.00 +ATOM 2685 O HOH A 672 23.762 10.720 25.074 1.00 0.00 +ATOM 2686 H1 HOH A 672 23.363 9.921 24.922 1.00 0.00 +ATOM 2687 H2 HOH A 672 24.397 10.360 25.735 1.00 0.00 +ATOM 2688 M HOH A 672 23.793 10.567 25.141 1.00 0.00 +ATOM 2689 O HOH A 673 5.263 23.026 26.403 1.00 0.00 +ATOM 2690 H1 HOH A 673 4.598 23.327 25.815 1.00 0.00 +ATOM 2691 H2 HOH A 673 5.675 22.389 25.705 1.00 0.00 +ATOM 2692 M HOH A 673 5.230 22.981 26.234 1.00 0.00 +ATOM 2693 O HOH A 674 25.263 15.446 24.987 1.00 0.00 +ATOM 2694 H1 HOH A 674 25.558 16.372 25.205 1.00 0.00 +ATOM 2695 H2 HOH A 674 24.537 15.276 25.589 1.00 0.00 +ATOM 2696 M HOH A 674 25.206 15.546 25.095 1.00 0.00 +ATOM 2697 O HOH A 675 10.138 11.532 27.946 1.00 0.00 +ATOM 2698 H1 HOH A 675 9.488 11.188 28.398 1.00 0.00 +ATOM 2699 H2 HOH A 675 10.245 11.370 26.918 1.00 0.00 +ATOM 2700 M HOH A 675 10.066 11.465 27.870 1.00 0.00 +ATOM 2701 O HOH A 676 12.861 24.717 4.815 1.00 0.00 +ATOM 2702 H1 HOH A 676 12.326 25.084 5.567 1.00 0.00 +ATOM 2703 H2 HOH A 676 12.283 24.250 4.209 1.00 0.00 +ATOM 2704 M HOH A 676 12.714 24.704 4.834 1.00 0.00 +ATOM 2705 O HOH A 677 23.193 23.350 23.049 1.00 0.00 +ATOM 2706 H1 HOH A 677 23.211 24.345 23.002 1.00 0.00 +ATOM 2707 H2 HOH A 677 23.553 23.092 22.436 1.00 0.00 +ATOM 2708 M HOH A 677 23.243 23.447 22.962 1.00 0.00 +ATOM 2709 O HOH A 678 5.877 9.406 17.994 1.00 0.00 +ATOM 2710 H1 HOH A 678 6.055 8.553 18.508 1.00 0.00 +ATOM 2711 H2 HOH A 678 6.199 9.936 18.754 1.00 0.00 +ATOM 2712 M HOH A 678 5.943 9.363 18.162 1.00 0.00 +ATOM 2713 O HOH A 679 1.892 26.687 14.359 1.00 0.00 +ATOM 2714 H1 HOH A 679 1.887 25.749 14.601 1.00 0.00 +ATOM 2715 H2 HOH A 679 1.363 26.841 15.244 1.00 0.00 +ATOM 2716 M HOH A 679 1.822 26.583 14.508 1.00 0.00 +ATOM 2717 O HOH A 680 8.031 29.071 3.296 1.00 0.00 +ATOM 2718 H1 HOH A 680 7.593 29.181 2.438 1.00 0.00 +ATOM 2719 H2 HOH A 680 8.997 28.659 3.229 1.00 0.00 +ATOM 2720 M HOH A 680 8.100 29.031 3.174 1.00 0.00 +ATOM 2721 O HOH A 681 11.820 4.858 16.962 1.00 0.00 +ATOM 2722 H1 HOH A 681 11.939 4.392 16.099 1.00 0.00 +ATOM 2723 H2 HOH A 681 11.835 5.791 16.768 1.00 0.00 +ATOM 2724 M HOH A 681 11.838 4.920 16.822 1.00 0.00 +ATOM 2725 O HOH A 682 18.576 28.790 15.939 1.00 0.00 +ATOM 2726 H1 HOH A 682 17.705 29.019 15.529 1.00 0.00 +ATOM 2727 H2 HOH A 682 19.173 28.810 15.141 1.00 0.00 +ATOM 2728 M HOH A 682 18.540 28.823 15.780 1.00 0.00 +ATOM 2729 O HOH A 683 14.085 28.541 24.928 1.00 0.00 +ATOM 2730 H1 HOH A 683 14.422 28.746 25.795 1.00 0.00 +ATOM 2731 H2 HOH A 683 13.158 28.552 25.038 1.00 0.00 +ATOM 2732 M HOH A 683 14.007 28.569 25.057 1.00 0.00 +ATOM 2733 O HOH A 684 6.143 18.856 14.181 1.00 0.00 +ATOM 2734 H1 HOH A 684 6.024 17.817 14.225 1.00 0.00 +ATOM 2735 H2 HOH A 684 6.010 19.059 15.016 1.00 0.00 +ATOM 2736 M HOH A 684 6.110 18.746 14.297 1.00 0.00 +ATOM 2737 O HOH A 685 4.128 16.326 6.079 1.00 0.00 +ATOM 2738 H1 HOH A 685 3.495 16.846 5.614 1.00 0.00 +ATOM 2739 H2 HOH A 685 3.991 15.486 5.866 1.00 0.00 +ATOM 2740 M HOH A 685 4.027 16.283 5.989 1.00 0.00 +ATOM 2741 O HOH A 686 30.674 8.361 7.954 1.00 0.00 +ATOM 2742 H1 HOH A 686 31.070 7.821 8.633 1.00 0.00 +ATOM 2743 H2 HOH A 686 30.591 7.900 7.005 1.00 0.00 +ATOM 2744 M HOH A 686 30.715 8.229 7.918 1.00 0.00 +ATOM 2745 O HOH A 687 21.044 26.201 28.880 1.00 0.00 +ATOM 2746 H1 HOH A 687 21.965 26.428 28.549 1.00 0.00 +ATOM 2747 H2 HOH A 687 20.472 26.602 28.074 1.00 0.00 +ATOM 2748 M HOH A 687 21.090 26.284 28.730 1.00 0.00 +ATOM 2749 O HOH A 688 5.113 -0.019 4.364 1.00 0.00 +ATOM 2750 H1 HOH A 688 4.800 0.856 4.860 1.00 0.00 +ATOM 2751 H2 HOH A 688 5.755 -0.463 4.788 1.00 0.00 +ATOM 2752 M HOH A 688 5.157 0.038 4.486 1.00 0.00 +ATOM 2753 O HOH A 689 19.411 25.346 10.528 1.00 0.00 +ATOM 2754 H1 HOH A 689 20.341 24.869 10.700 1.00 0.00 +ATOM 2755 H2 HOH A 689 18.924 24.657 10.485 1.00 0.00 +ATOM 2756 M HOH A 689 19.470 25.192 10.545 1.00 0.00 +ATOM 2757 O HOH A 690 2.253 26.650 0.978 1.00 0.00 +ATOM 2758 H1 HOH A 690 1.261 26.782 1.141 1.00 0.00 +ATOM 2759 H2 HOH A 690 2.505 27.267 1.557 1.00 0.00 +ATOM 2760 M HOH A 690 2.156 26.749 1.076 1.00 0.00 +ATOM 2761 O HOH A 691 9.648 8.627 25.627 1.00 0.00 +ATOM 2762 H1 HOH A 691 9.888 8.339 24.675 1.00 0.00 +ATOM 2763 H2 HOH A 691 8.824 8.159 25.642 1.00 0.00 +ATOM 2764 M HOH A 691 9.571 8.528 25.503 1.00 0.00 +ATOM 2765 O HOH A 692 11.654 25.266 25.858 1.00 0.00 +ATOM 2766 H1 HOH A 692 10.825 25.410 25.577 1.00 0.00 +ATOM 2767 H2 HOH A 692 12.363 25.248 25.248 1.00 0.00 +ATOM 2768 M HOH A 692 11.638 25.283 25.740 1.00 0.00 +ATOM 2769 O HOH A 693 8.287 25.998 5.424 1.00 0.00 +ATOM 2770 H1 HOH A 693 7.754 26.742 5.458 1.00 0.00 +ATOM 2771 H2 HOH A 693 8.369 25.664 4.491 1.00 0.00 +ATOM 2772 M HOH A 693 8.227 26.052 5.306 1.00 0.00 +ATOM 2773 O HOH A 694 13.229 7.103 3.347 1.00 0.00 +ATOM 2774 H1 HOH A 694 13.954 6.581 3.169 1.00 0.00 +ATOM 2775 H2 HOH A 694 12.681 6.682 3.962 1.00 0.00 +ATOM 2776 M HOH A 694 13.252 6.979 3.405 1.00 0.00 +ATOM 2777 O HOH A 695 28.568 2.991 3.460 1.00 0.00 +ATOM 2778 H1 HOH A 695 29.176 2.995 2.615 1.00 0.00 +ATOM 2779 H2 HOH A 695 27.686 2.694 3.460 1.00 0.00 +ATOM 2780 M HOH A 695 28.532 2.952 3.349 1.00 0.00 +ATOM 2781 O HOH A 696 17.411 6.954 11.545 1.00 0.00 +ATOM 2782 H1 HOH A 696 16.840 6.270 11.903 1.00 0.00 +ATOM 2783 H2 HOH A 696 16.871 7.624 10.925 1.00 0.00 +ATOM 2784 M HOH A 696 17.264 6.952 11.510 1.00 0.00 +ATOM 2785 O HOH A 697 3.412 8.025 14.612 1.00 0.00 +ATOM 2786 H1 HOH A 697 3.449 8.500 13.755 1.00 0.00 +ATOM 2787 H2 HOH A 697 4.262 7.538 14.771 1.00 0.00 +ATOM 2788 M HOH A 697 3.529 8.023 14.520 1.00 0.00 +ATOM 2789 O HOH A 698 -0.083 29.841 12.904 1.00 0.00 +ATOM 2790 H1 HOH A 698 0.696 30.244 13.209 1.00 0.00 +ATOM 2791 H2 HOH A 698 0.076 28.919 12.567 1.00 0.00 +ATOM 2792 M HOH A 698 0.041 29.773 12.899 1.00 0.00 +ATOM 2793 O HOH A 699 15.477 11.883 24.887 1.00 0.00 +ATOM 2794 H1 HOH A 699 15.905 12.394 24.263 1.00 0.00 +ATOM 2795 H2 HOH A 699 14.589 11.971 24.789 1.00 0.00 +ATOM 2796 M HOH A 699 15.417 11.962 24.791 1.00 0.00 +ATOM 2797 O HOH A 700 17.389 14.947 2.648 1.00 0.00 +ATOM 2798 H1 HOH A 700 17.022 15.957 2.359 1.00 0.00 +ATOM 2799 H2 HOH A 700 16.865 14.443 1.957 1.00 0.00 +ATOM 2800 M HOH A 700 17.271 15.014 2.518 1.00 0.00 +ATOM 2801 O HOH A 701 12.949 16.215 1.900 1.00 0.00 +ATOM 2802 H1 HOH A 701 12.493 16.013 1.122 1.00 0.00 +ATOM 2803 H2 HOH A 701 13.289 17.093 1.872 1.00 0.00 +ATOM 2804 M HOH A 701 12.934 16.304 1.794 1.00 0.00 +ATOM 2805 O HOH A 702 6.392 27.725 6.173 1.00 0.00 +ATOM 2806 H1 HOH A 702 6.777 28.618 5.987 1.00 0.00 +ATOM 2807 H2 HOH A 702 6.290 27.700 7.080 1.00 0.00 +ATOM 2808 M HOH A 702 6.429 27.840 6.268 1.00 0.00 +ATOM 2809 O HOH A 703 4.367 6.832 18.105 1.00 0.00 +ATOM 2810 H1 HOH A 703 3.364 6.899 18.001 1.00 0.00 +ATOM 2811 H2 HOH A 703 4.875 6.253 17.555 1.00 0.00 +ATOM 2812 M HOH A 703 4.302 6.765 18.019 1.00 0.00 +ATOM 2813 O HOH A 704 16.357 8.848 19.269 1.00 0.00 +ATOM 2814 H1 HOH A 704 15.910 8.440 20.078 1.00 0.00 +ATOM 2815 H2 HOH A 704 17.245 8.655 19.200 1.00 0.00 +ATOM 2816 M HOH A 704 16.415 8.769 19.366 1.00 0.00 +ATOM 2817 O HOH A 705 23.989 29.939 26.013 1.00 0.00 +ATOM 2818 H1 HOH A 705 23.325 29.890 26.652 1.00 0.00 +ATOM 2819 H2 HOH A 705 23.303 30.131 25.173 1.00 0.00 +ATOM 2820 M HOH A 705 23.811 29.958 25.986 1.00 0.00 +ATOM 2821 O HOH A 706 20.097 27.683 9.136 1.00 0.00 +ATOM 2822 H1 HOH A 706 20.957 27.702 8.743 1.00 0.00 +ATOM 2823 H2 HOH A 706 19.786 26.905 9.637 1.00 0.00 +ATOM 2824 M HOH A 706 20.169 27.583 9.150 1.00 0.00 +ATOM 2825 O HOH A 707 12.785 10.033 21.527 1.00 0.00 +ATOM 2826 H1 HOH A 707 12.564 9.582 20.702 1.00 0.00 +ATOM 2827 H2 HOH A 707 12.354 11.004 21.360 1.00 0.00 +ATOM 2828 M HOH A 707 12.699 10.101 21.396 1.00 0.00 +ATOM 2829 O HOH A 708 8.959 9.795 21.040 1.00 0.00 +ATOM 2830 H1 HOH A 708 9.449 9.669 20.153 1.00 0.00 +ATOM 2831 H2 HOH A 708 9.119 10.650 21.534 1.00 0.00 +ATOM 2832 M HOH A 708 9.045 9.891 20.988 1.00 0.00 +ATOM 2833 O HOH A 709 27.557 2.339 17.167 1.00 0.00 +ATOM 2834 H1 HOH A 709 28.197 3.045 16.883 1.00 0.00 +ATOM 2835 H2 HOH A 709 27.016 2.433 16.360 1.00 0.00 +ATOM 2836 M HOH A 709 27.570 2.445 17.023 1.00 0.00 +ATOM 2837 O HOH A 710 14.110 20.916 24.085 1.00 0.00 +ATOM 2838 H1 HOH A 710 14.566 20.750 23.222 1.00 0.00 +ATOM 2839 H2 HOH A 710 14.072 20.018 24.422 1.00 0.00 +ATOM 2840 M HOH A 710 14.166 20.775 24.015 1.00 0.00 +ATOM 2841 O HOH A 711 2.967 20.407 4.858 1.00 0.00 +ATOM 2842 H1 HOH A 711 2.783 21.222 5.497 1.00 0.00 +ATOM 2843 H2 HOH A 711 3.840 20.547 4.944 1.00 0.00 +ATOM 2844 M HOH A 711 3.058 20.533 4.954 1.00 0.00 +ATOM 2845 O HOH A 712 29.108 8.882 16.595 1.00 0.00 +ATOM 2846 H1 HOH A 712 29.015 9.457 17.330 1.00 0.00 +ATOM 2847 H2 HOH A 712 29.856 9.165 15.933 1.00 0.00 +ATOM 2848 M HOH A 712 29.195 8.995 16.605 1.00 0.00 +ATOM 2849 O HOH A 713 4.652 5.416 20.513 1.00 0.00 +ATOM 2850 H1 HOH A 713 4.647 6.056 19.840 1.00 0.00 +ATOM 2851 H2 HOH A 713 4.234 5.859 21.199 1.00 0.00 +ATOM 2852 M HOH A 713 4.596 5.559 20.515 1.00 0.00 +ATOM 2853 O HOH A 714 29.239 3.586 26.979 1.00 0.00 +ATOM 2854 H1 HOH A 714 30.186 3.642 27.150 1.00 0.00 +ATOM 2855 H2 HOH A 714 28.987 2.587 26.994 1.00 0.00 +ATOM 2856 M HOH A 714 29.331 3.462 27.003 1.00 0.00 +ATOM 2857 O HOH A 715 6.136 11.465 22.485 1.00 0.00 +ATOM 2858 H1 HOH A 715 5.523 12.052 22.838 1.00 0.00 +ATOM 2859 H2 HOH A 715 6.921 12.040 22.631 1.00 0.00 +ATOM 2860 M HOH A 715 6.159 11.618 22.551 1.00 0.00 +ATOM 2861 O HOH A 716 11.437 12.461 21.219 1.00 0.00 +ATOM 2862 H1 HOH A 716 12.032 12.968 21.723 1.00 0.00 +ATOM 2863 H2 HOH A 716 11.745 12.462 20.303 1.00 0.00 +ATOM 2864 M HOH A 716 11.556 12.528 21.164 1.00 0.00 +ATOM 2865 O HOH A 717 14.187 10.404 30.710 1.00 0.00 +ATOM 2866 H1 HOH A 717 13.991 10.377 31.671 1.00 0.00 +ATOM 2867 H2 HOH A 717 13.430 10.016 30.136 1.00 0.00 +ATOM 2868 M HOH A 717 14.061 10.350 30.761 1.00 0.00 +ATOM 2869 O HOH A 718 2.466 21.380 21.092 1.00 0.00 +ATOM 2870 H1 HOH A 718 1.567 21.711 21.058 1.00 0.00 +ATOM 2871 H2 HOH A 718 2.314 20.806 21.923 1.00 0.00 +ATOM 2872 M HOH A 718 2.327 21.348 21.197 1.00 0.00 +ATOM 2873 O HOH A 719 8.335 12.033 2.588 1.00 0.00 +ATOM 2874 H1 HOH A 719 8.899 11.836 3.341 1.00 0.00 +ATOM 2875 H2 HOH A 719 8.690 12.920 2.290 1.00 0.00 +ATOM 2876 M HOH A 719 8.456 12.124 2.648 1.00 0.00 +ATOM 2877 O HOH A 720 0.224 27.802 16.329 1.00 0.00 +ATOM 2878 H1 HOH A 720 0.379 27.792 17.197 1.00 0.00 +ATOM 2879 H2 HOH A 720 0.331 28.763 16.382 1.00 0.00 +ATOM 2880 M HOH A 720 0.259 27.927 16.451 1.00 0.00 +ATOM 2881 O HOH A 721 10.458 30.043 10.937 1.00 0.00 +ATOM 2882 H1 HOH A 721 9.687 29.702 11.381 1.00 0.00 +ATOM 2883 H2 HOH A 721 10.404 29.548 10.283 1.00 0.00 +ATOM 2884 M HOH A 721 10.349 29.932 10.909 1.00 0.00 +ATOM 2885 O HOH A 722 25.956 18.320 28.447 1.00 0.00 +ATOM 2886 H1 HOH A 722 26.185 17.471 28.852 1.00 0.00 +ATOM 2887 H2 HOH A 722 25.821 18.285 27.524 1.00 0.00 +ATOM 2888 M HOH A 722 25.968 18.203 28.379 1.00 0.00 +ATOM 2889 O HOH A 723 24.813 0.009 20.962 1.00 0.00 +ATOM 2890 H1 HOH A 723 25.631 -0.592 21.401 1.00 0.00 +ATOM 2891 H2 HOH A 723 25.060 0.952 21.362 1.00 0.00 +ATOM 2892 M HOH A 723 24.954 0.054 21.072 1.00 0.00 +ATOM 2893 O HOH A 724 1.981 17.919 5.405 1.00 0.00 +ATOM 2894 H1 HOH A 724 1.520 18.040 6.286 1.00 0.00 +ATOM 2895 H2 HOH A 724 2.374 18.769 5.054 1.00 0.00 +ATOM 2896 M HOH A 724 1.972 18.047 5.475 1.00 0.00 +ATOM 2897 O HOH A 725 0.445 6.734 10.065 1.00 0.00 +ATOM 2898 H1 HOH A 725 1.318 6.758 10.575 1.00 0.00 +ATOM 2899 H2 HOH A 725 0.188 5.996 9.480 1.00 0.00 +ATOM 2900 M HOH A 725 0.526 6.640 10.055 1.00 0.00 +ATOM 2901 O HOH A 726 3.788 12.980 21.346 1.00 0.00 +ATOM 2902 H1 HOH A 726 3.344 12.110 21.277 1.00 0.00 +ATOM 2903 H2 HOH A 726 4.225 13.146 20.335 1.00 0.00 +ATOM 2904 M HOH A 726 3.787 12.887 21.204 1.00 0.00 +ATOM 2905 O HOH A 727 14.934 18.280 28.102 1.00 0.00 +ATOM 2906 H1 HOH A 727 14.353 19.136 28.077 1.00 0.00 +ATOM 2907 H2 HOH A 727 15.237 18.174 27.156 1.00 0.00 +ATOM 2908 M HOH A 727 14.897 18.379 27.974 1.00 0.00 +ATOM 2909 O HOH A 728 12.387 0.784 6.514 1.00 0.00 +ATOM 2910 H1 HOH A 728 12.633 1.586 7.073 1.00 0.00 +ATOM 2911 H2 HOH A 728 13.263 0.116 6.567 1.00 0.00 +ATOM 2912 M HOH A 728 12.535 0.801 6.594 1.00 0.00 +ATOM 2913 O HOH A 729 26.880 25.146 31.176 1.00 0.00 +ATOM 2914 H1 HOH A 729 26.526 25.316 30.273 1.00 0.00 +ATOM 2915 H2 HOH A 729 27.117 24.217 31.272 1.00 0.00 +ATOM 2916 M HOH A 729 26.865 25.046 31.070 1.00 0.00 +ATOM 2917 O HOH A 730 1.873 6.674 17.778 1.00 0.00 +ATOM 2918 H1 HOH A 730 0.785 6.611 17.912 1.00 0.00 +ATOM 2919 H2 HOH A 730 1.880 6.234 16.968 1.00 0.00 +ATOM 2920 M HOH A 730 1.730 6.607 17.689 1.00 0.00 +ATOM 2921 O HOH A 731 8.299 12.184 16.049 1.00 0.00 +ATOM 2922 H1 HOH A 731 8.769 12.561 15.356 1.00 0.00 +ATOM 2923 H2 HOH A 731 7.992 11.417 15.637 1.00 0.00 +ATOM 2924 M HOH A 731 8.320 12.132 15.903 1.00 0.00 +ATOM 2925 O HOH A 732 0.785 18.104 2.182 1.00 0.00 +ATOM 2926 H1 HOH A 732 1.345 18.481 1.515 1.00 0.00 +ATOM 2927 H2 HOH A 732 -0.049 17.606 1.817 1.00 0.00 +ATOM 2928 M HOH A 732 0.748 18.088 2.046 1.00 0.00 +ATOM 2929 O HOH A 733 22.708 12.070 21.364 1.00 0.00 +ATOM 2930 H1 HOH A 733 22.360 11.273 21.509 1.00 0.00 +ATOM 2931 H2 HOH A 733 23.509 11.846 21.964 1.00 0.00 +ATOM 2932 M HOH A 733 22.768 11.935 21.462 1.00 0.00 +ATOM 2933 O HOH A 734 23.444 23.046 1.112 1.00 0.00 +ATOM 2934 H1 HOH A 734 23.920 22.305 1.376 1.00 0.00 +ATOM 2935 H2 HOH A 734 22.710 22.520 0.855 1.00 0.00 +ATOM 2936 M HOH A 734 23.410 22.879 1.113 1.00 0.00 +ATOM 2937 O HOH A 735 18.303 22.718 10.434 1.00 0.00 +ATOM 2938 H1 HOH A 735 18.524 22.030 9.762 1.00 0.00 +ATOM 2939 H2 HOH A 735 18.652 22.412 11.205 1.00 0.00 +ATOM 2940 M HOH A 735 18.378 22.587 10.447 1.00 0.00 +ATOM 2941 O HOH A 736 31.055 25.021 10.966 1.00 0.00 +ATOM 2942 H1 HOH A 736 30.161 25.022 10.627 1.00 0.00 +ATOM 2943 H2 HOH A 736 31.393 24.389 10.515 1.00 0.00 +ATOM 2944 M HOH A 736 30.981 24.938 10.862 1.00 0.00 +ATOM 2945 O HOH A 737 24.544 19.534 11.067 1.00 0.00 +ATOM 2946 H1 HOH A 737 24.064 20.234 10.529 1.00 0.00 +ATOM 2947 H2 HOH A 737 23.776 18.957 11.279 1.00 0.00 +ATOM 2948 M HOH A 737 24.379 19.550 11.024 1.00 0.00 +ATOM 2949 O HOH A 738 1.491 10.986 29.181 1.00 0.00 +ATOM 2950 H1 HOH A 738 2.486 11.119 29.234 1.00 0.00 +ATOM 2951 H2 HOH A 738 1.098 11.852 29.076 1.00 0.00 +ATOM 2952 M HOH A 738 1.570 11.117 29.174 1.00 0.00 +ATOM 2953 O HOH A 739 23.708 4.036 3.684 1.00 0.00 +ATOM 2954 H1 HOH A 739 24.326 3.630 4.450 1.00 0.00 +ATOM 2955 H2 HOH A 739 24.125 4.341 2.960 1.00 0.00 +ATOM 2956 M HOH A 739 23.845 4.022 3.690 1.00 0.00 +ATOM 2957 O HOH A 740 3.170 11.016 5.123 1.00 0.00 +ATOM 2958 H1 HOH A 740 3.069 10.991 4.115 1.00 0.00 +ATOM 2959 H2 HOH A 740 3.910 10.633 5.409 1.00 0.00 +ATOM 2960 M HOH A 740 3.254 10.962 5.028 1.00 0.00 +ATOM 2961 O HOH A 741 30.928 7.733 27.206 1.00 0.00 +ATOM 2962 H1 HOH A 741 30.596 7.972 28.086 1.00 0.00 +ATOM 2963 H2 HOH A 741 31.520 7.036 27.395 1.00 0.00 +ATOM 2964 M HOH A 741 30.962 7.673 27.347 1.00 0.00 +ATOM 2965 O HOH A 742 20.246 28.190 21.820 1.00 0.00 +ATOM 2966 H1 HOH A 742 19.578 28.847 21.584 1.00 0.00 +ATOM 2967 H2 HOH A 742 21.057 28.398 21.710 1.00 0.00 +ATOM 2968 M HOH A 742 20.265 28.304 21.774 1.00 0.00 +ATOM 2969 O HOH A 743 20.116 8.629 26.143 1.00 0.00 +ATOM 2970 H1 HOH A 743 19.551 8.755 25.341 1.00 0.00 +ATOM 2971 H2 HOH A 743 19.510 7.989 26.778 1.00 0.00 +ATOM 2972 M HOH A 743 19.961 8.561 26.121 1.00 0.00 +ATOM 2973 O HOH A 744 8.510 20.097 1.086 1.00 0.00 +ATOM 2974 H1 HOH A 744 8.347 19.765 2.063 1.00 0.00 +ATOM 2975 H2 HOH A 744 9.406 19.964 0.927 1.00 0.00 +ATOM 2976 M HOH A 744 8.607 20.036 1.194 1.00 0.00 +ATOM 2977 O HOH A 745 15.920 21.760 11.615 1.00 0.00 +ATOM 2978 H1 HOH A 745 16.435 21.832 12.608 1.00 0.00 +ATOM 2979 H2 HOH A 745 16.490 21.967 10.929 1.00 0.00 +ATOM 2980 M HOH A 745 16.063 21.797 11.655 1.00 0.00 +ATOM 2981 O HOH A 746 8.176 28.185 16.735 1.00 0.00 +ATOM 2982 H1 HOH A 746 8.610 28.994 16.393 1.00 0.00 +ATOM 2983 H2 HOH A 746 8.615 28.027 17.607 1.00 0.00 +ATOM 2984 M HOH A 746 8.291 28.271 16.805 1.00 0.00 +ATOM 2985 O HOH A 747 29.139 10.497 8.750 1.00 0.00 +ATOM 2986 H1 HOH A 747 29.747 9.725 8.543 1.00 0.00 +ATOM 2987 H2 HOH A 747 29.016 11.091 8.052 1.00 0.00 +ATOM 2988 M HOH A 747 29.203 10.474 8.630 1.00 0.00 +ATOM 2989 O HOH A 748 30.242 24.799 17.996 1.00 0.00 +ATOM 2990 H1 HOH A 748 29.586 24.820 17.305 1.00 0.00 +ATOM 2991 H2 HOH A 748 31.149 24.383 17.771 1.00 0.00 +ATOM 2992 M HOH A 748 30.275 24.747 17.875 1.00 0.00 +ATOM 2993 O HOH A 749 18.553 4.882 1.999 1.00 0.00 +ATOM 2994 H1 HOH A 749 18.683 4.536 1.260 1.00 0.00 +ATOM 2995 H2 HOH A 749 18.934 5.767 1.985 1.00 0.00 +ATOM 2996 M HOH A 749 18.621 4.953 1.900 1.00 0.00 +ATOM 2997 O HOH A 750 30.846 25.208 2.422 1.00 0.00 +ATOM 2998 H1 HOH A 750 30.175 25.098 3.074 1.00 0.00 +ATOM 2999 H2 HOH A 750 30.132 25.183 1.601 1.00 0.00 +ATOM 3000 M HOH A 750 30.664 25.190 2.400 1.00 0.00 +ATOM 3001 O HOH A 751 15.149 18.927 22.232 1.00 0.00 +ATOM 3002 H1 HOH A 751 15.785 19.479 21.834 1.00 0.00 +ATOM 3003 H2 HOH A 751 14.467 18.857 21.606 1.00 0.00 +ATOM 3004 M HOH A 751 15.143 18.990 22.097 1.00 0.00 +ATOM 3005 O HOH A 752 25.577 21.169 28.453 1.00 0.00 +ATOM 3006 H1 HOH A 752 25.887 20.252 28.973 1.00 0.00 +ATOM 3007 H2 HOH A 752 26.414 21.678 28.036 1.00 0.00 +ATOM 3008 M HOH A 752 25.728 21.115 28.467 1.00 0.00 +ATOM 3009 O HOH A 753 5.894 8.888 12.125 1.00 0.00 +ATOM 3010 H1 HOH A 753 5.860 7.983 11.835 1.00 0.00 +ATOM 3011 H2 HOH A 753 6.072 9.498 11.350 1.00 0.00 +ATOM 3012 M HOH A 753 5.913 8.849 11.985 1.00 0.00 +ATOM 3013 O HOH A 754 28.587 17.853 13.874 1.00 0.00 +ATOM 3014 H1 HOH A 754 28.115 18.710 13.729 1.00 0.00 +ATOM 3015 H2 HOH A 754 29.029 17.467 13.202 1.00 0.00 +ATOM 3016 M HOH A 754 28.583 17.915 13.767 1.00 0.00 +ATOM 3017 O HOH A 755 19.637 11.884 6.664 1.00 0.00 +ATOM 3018 H1 HOH A 755 19.298 10.926 7.056 1.00 0.00 +ATOM 3019 H2 HOH A 755 20.414 11.712 6.116 1.00 0.00 +ATOM 3020 M HOH A 755 19.695 11.735 6.643 1.00 0.00 +ATOM 3021 O HOH A 756 2.905 17.684 30.913 1.00 0.00 +ATOM 3022 H1 HOH A 756 2.131 17.331 31.008 1.00 0.00 +ATOM 3023 H2 HOH A 756 3.044 18.061 30.010 1.00 0.00 +ATOM 3024 M HOH A 756 2.821 17.687 30.807 1.00 0.00 +ATOM 3025 O HOH A 757 9.374 26.528 25.103 1.00 0.00 +ATOM 3026 H1 HOH A 757 8.490 26.184 25.369 1.00 0.00 +ATOM 3027 H2 HOH A 757 9.150 26.763 24.172 1.00 0.00 +ATOM 3028 M HOH A 757 9.228 26.514 25.015 1.00 0.00 +ATOM 3029 O HOH A 758 3.110 20.951 18.470 1.00 0.00 +ATOM 3030 H1 HOH A 758 2.958 21.211 19.311 1.00 0.00 +ATOM 3031 H2 HOH A 758 3.715 20.096 18.644 1.00 0.00 +ATOM 3032 M HOH A 758 3.170 20.872 18.604 1.00 0.00 +ATOM 3033 O HOH A 759 10.440 14.739 24.836 1.00 0.00 +ATOM 3034 H1 HOH A 759 9.899 14.090 25.422 1.00 0.00 +ATOM 3035 H2 HOH A 759 9.733 15.506 24.712 1.00 0.00 +ATOM 3036 M HOH A 759 10.275 14.755 24.897 1.00 0.00 +ATOM 3037 O HOH A 760 8.316 0.182 23.733 1.00 0.00 +ATOM 3038 H1 HOH A 760 8.443 1.019 23.396 1.00 0.00 +ATOM 3039 H2 HOH A 760 9.045 0.364 24.437 1.00 0.00 +ATOM 3040 M HOH A 760 8.429 0.316 23.781 1.00 0.00 +ATOM 3041 O HOH A 761 25.818 26.890 4.079 1.00 0.00 +ATOM 3042 H1 HOH A 761 25.902 25.966 3.507 1.00 0.00 +ATOM 3043 H2 HOH A 761 25.901 26.343 4.895 1.00 0.00 +ATOM 3044 M HOH A 761 25.840 26.696 4.111 1.00 0.00 +ATOM 3045 O HOH A 762 4.893 18.792 2.654 1.00 0.00 +ATOM 3046 H1 HOH A 762 4.942 17.934 2.506 1.00 0.00 +ATOM 3047 H2 HOH A 762 5.174 19.182 1.851 1.00 0.00 +ATOM 3048 M HOH A 762 4.937 18.730 2.529 1.00 0.00 +ATOM 3049 O HOH A 763 2.264 13.223 17.800 1.00 0.00 +ATOM 3050 H1 HOH A 763 3.034 13.131 18.191 1.00 0.00 +ATOM 3051 H2 HOH A 763 2.594 13.926 17.240 1.00 0.00 +ATOM 3052 M HOH A 763 2.409 13.304 17.778 1.00 0.00 +ATOM 3053 O HOH A 764 8.962 15.823 14.800 1.00 0.00 +ATOM 3054 H1 HOH A 764 9.002 16.824 14.952 1.00 0.00 +ATOM 3055 H2 HOH A 764 9.715 15.451 14.405 1.00 0.00 +ATOM 3056 M HOH A 764 9.067 15.906 14.768 1.00 0.00 +ATOM 3057 O HOH A 765 3.061 20.470 1.240 1.00 0.00 +ATOM 3058 H1 HOH A 765 3.765 21.055 1.764 1.00 0.00 +ATOM 3059 H2 HOH A 765 3.169 19.656 1.880 1.00 0.00 +ATOM 3060 M HOH A 765 3.168 20.440 1.393 1.00 0.00 +ATOM 3061 O HOH A 766 1.222 20.953 26.033 1.00 0.00 +ATOM 3062 H1 HOH A 766 1.150 20.029 25.862 1.00 0.00 +ATOM 3063 H2 HOH A 766 2.042 21.131 26.489 1.00 0.00 +ATOM 3064 M HOH A 766 1.321 20.854 26.071 1.00 0.00 +ATOM 3065 O HOH A 767 19.084 27.954 27.576 1.00 0.00 +ATOM 3066 H1 HOH A 767 19.139 27.300 26.767 1.00 0.00 +ATOM 3067 H2 HOH A 767 18.231 27.698 28.039 1.00 0.00 +ATOM 3068 M HOH A 767 18.979 27.834 27.530 1.00 0.00 +ATOM 3069 O HOH A 768 27.957 25.603 15.946 1.00 0.00 +ATOM 3070 H1 HOH A 768 27.343 25.699 16.628 1.00 0.00 +ATOM 3071 H2 HOH A 768 27.575 24.900 15.478 1.00 0.00 +ATOM 3072 M HOH A 768 27.826 25.523 15.974 1.00 0.00 +ATOM 3073 O HOH A 769 0.741 12.237 8.585 1.00 0.00 +ATOM 3074 H1 HOH A 769 0.737 11.593 7.921 1.00 0.00 +ATOM 3075 H2 HOH A 769 1.306 12.716 8.195 1.00 0.00 +ATOM 3076 M HOH A 769 0.815 12.215 8.446 1.00 0.00 +ATOM 3077 O HOH A 770 20.332 5.522 27.205 1.00 0.00 +ATOM 3078 H1 HOH A 770 19.708 6.045 27.863 1.00 0.00 +ATOM 3079 H2 HOH A 770 21.128 5.616 27.642 1.00 0.00 +ATOM 3080 M HOH A 770 20.355 5.604 27.350 1.00 0.00 +ATOM 3081 O HOH A 771 3.386 2.147 23.370 1.00 0.00 +ATOM 3082 H1 HOH A 771 2.523 2.323 23.783 1.00 0.00 +ATOM 3083 H2 HOH A 771 3.588 1.285 23.642 1.00 0.00 +ATOM 3084 M HOH A 771 3.299 2.056 23.460 1.00 0.00 +ATOM 3085 O HOH A 772 26.008 18.040 17.608 1.00 0.00 +ATOM 3086 H1 HOH A 772 25.304 18.475 18.134 1.00 0.00 +ATOM 3087 H2 HOH A 772 25.778 17.632 16.716 1.00 0.00 +ATOM 3088 M HOH A 772 25.885 18.044 17.560 1.00 0.00 +ATOM 3089 O HOH A 773 15.447 16.609 10.000 1.00 0.00 +ATOM 3090 H1 HOH A 773 15.236 16.448 10.990 1.00 0.00 +ATOM 3091 H2 HOH A 773 16.345 16.898 10.136 1.00 0.00 +ATOM 3092 M HOH A 773 15.538 16.626 10.148 1.00 0.00 +ATOM 3093 O HOH A 774 2.943 2.191 29.805 1.00 0.00 +ATOM 3094 H1 HOH A 774 3.637 2.397 30.534 1.00 0.00 +ATOM 3095 H2 HOH A 774 2.088 2.515 30.208 1.00 0.00 +ATOM 3096 M HOH A 774 2.922 2.261 29.954 1.00 0.00 +ATOM 3097 O HOH A 775 5.286 30.287 24.318 1.00 0.00 +ATOM 3098 H1 HOH A 775 6.241 30.737 24.401 1.00 0.00 +ATOM 3099 H2 HOH A 775 5.343 29.378 24.491 1.00 0.00 +ATOM 3100 M HOH A 775 5.420 30.227 24.351 1.00 0.00 +ATOM 3101 O HOH A 776 25.725 19.767 7.334 1.00 0.00 +ATOM 3102 H1 HOH A 776 26.336 20.383 7.457 1.00 0.00 +ATOM 3103 H2 HOH A 776 25.773 19.335 8.133 1.00 0.00 +ATOM 3104 M HOH A 776 25.812 19.791 7.456 1.00 0.00 +ATOM 3105 O HOH A 777 28.290 10.413 18.704 1.00 0.00 +ATOM 3106 H1 HOH A 777 28.102 9.487 18.856 1.00 0.00 +ATOM 3107 H2 HOH A 777 27.451 10.843 18.281 1.00 0.00 +ATOM 3108 M HOH A 777 28.154 10.348 18.668 1.00 0.00 +ATOM 3109 O HOH A 778 19.671 9.511 7.846 1.00 0.00 +ATOM 3110 H1 HOH A 778 19.574 8.479 7.848 1.00 0.00 +ATOM 3111 H2 HOH A 778 20.647 9.414 7.871 1.00 0.00 +ATOM 3112 M HOH A 778 19.787 9.362 7.850 1.00 0.00 +ATOM 3113 O HOH A 779 23.515 9.997 28.529 1.00 0.00 +ATOM 3114 H1 HOH A 779 22.694 10.118 28.269 1.00 0.00 +ATOM 3115 H2 HOH A 779 23.297 9.107 29.013 1.00 0.00 +ATOM 3116 M HOH A 779 23.378 9.895 28.558 1.00 0.00 +ATOM 3117 O HOH A 780 24.228 3.855 16.905 1.00 0.00 +ATOM 3118 H1 HOH A 780 23.485 3.629 16.287 1.00 0.00 +ATOM 3119 H2 HOH A 780 25.064 3.774 16.330 1.00 0.00 +ATOM 3120 M HOH A 780 24.240 3.814 16.748 1.00 0.00 +ATOM 3121 O HOH A 781 11.877 25.853 11.910 1.00 0.00 +ATOM 3122 H1 HOH A 781 11.292 25.196 11.630 1.00 0.00 +ATOM 3123 H2 HOH A 781 12.333 25.727 12.704 1.00 0.00 +ATOM 3124 M HOH A 781 11.860 25.750 11.978 1.00 0.00 +ATOM 3125 O HOH A 782 11.572 1.395 19.597 1.00 0.00 +ATOM 3126 H1 HOH A 782 10.932 1.167 18.933 1.00 0.00 +ATOM 3127 H2 HOH A 782 12.020 2.112 19.104 1.00 0.00 +ATOM 3128 M HOH A 782 11.547 1.459 19.444 1.00 0.00 +ATOM 3129 O HOH A 783 15.160 5.459 6.771 1.00 0.00 +ATOM 3130 H1 HOH A 783 14.722 4.886 6.005 1.00 0.00 +ATOM 3131 H2 HOH A 783 16.030 5.281 6.487 1.00 0.00 +ATOM 3132 M HOH A 783 15.217 5.360 6.632 1.00 0.00 +ATOM 3133 O HOH A 784 18.050 22.760 13.501 1.00 0.00 +ATOM 3134 H1 HOH A 784 18.925 23.000 13.656 1.00 0.00 +ATOM 3135 H2 HOH A 784 17.812 23.561 13.648 1.00 0.00 +ATOM 3136 M HOH A 784 18.134 22.897 13.541 1.00 0.00 +ATOM 3137 O HOH A 785 15.845 8.544 9.777 1.00 0.00 +ATOM 3138 H1 HOH A 785 15.687 8.478 8.968 1.00 0.00 +ATOM 3139 H2 HOH A 785 15.239 7.831 9.907 1.00 0.00 +ATOM 3140 M HOH A 785 15.745 8.441 9.688 1.00 0.00 +ATOM 3141 O HOH A 786 28.475 28.342 7.125 1.00 0.00 +ATOM 3142 H1 HOH A 786 29.336 28.144 7.389 1.00 0.00 +ATOM 3143 H2 HOH A 786 28.382 27.488 6.449 1.00 0.00 +ATOM 3144 M HOH A 786 28.576 28.203 7.071 1.00 0.00 +ATOM 3145 O HOH A 787 11.782 4.362 3.140 1.00 0.00 +ATOM 3146 H1 HOH A 787 11.401 4.718 2.292 1.00 0.00 +ATOM 3147 H2 HOH A 787 11.704 3.460 3.358 1.00 0.00 +ATOM 3148 M HOH A 787 11.722 4.290 3.057 1.00 0.00 +ATOM 3149 O HOH A 788 27.285 30.087 5.145 1.00 0.00 +ATOM 3150 H1 HOH A 788 27.157 29.702 4.237 1.00 0.00 +ATOM 3151 H2 HOH A 788 27.017 29.438 5.968 1.00 0.00 +ATOM 3152 M HOH A 788 27.233 29.951 5.134 1.00 0.00 +ATOM 3153 O HOH A 789 4.752 0.931 14.902 1.00 0.00 +ATOM 3154 H1 HOH A 789 5.078 0.399 15.668 1.00 0.00 +ATOM 3155 H2 HOH A 789 4.259 1.626 15.353 1.00 0.00 +ATOM 3156 M HOH A 789 4.730 0.952 15.063 1.00 0.00 +ATOM 3157 O HOH A 790 16.854 7.726 4.753 1.00 0.00 +ATOM 3158 H1 HOH A 790 16.615 7.836 3.839 1.00 0.00 +ATOM 3159 H2 HOH A 790 17.384 8.619 4.846 1.00 0.00 +ATOM 3160 M HOH A 790 16.892 7.859 4.645 1.00 0.00 +ATOM 3161 O HOH A 791 25.449 6.548 23.852 1.00 0.00 +ATOM 3162 H1 HOH A 791 24.503 6.096 23.734 1.00 0.00 +ATOM 3163 H2 HOH A 791 25.636 7.042 23.012 1.00 0.00 +ATOM 3164 M HOH A 791 25.349 6.553 23.726 1.00 0.00 +ATOM 3165 O HOH A 792 23.371 25.542 8.410 1.00 0.00 +ATOM 3166 H1 HOH A 792 23.868 24.805 8.456 1.00 0.00 +ATOM 3167 H2 HOH A 792 22.645 25.047 8.697 1.00 0.00 +ATOM 3168 M HOH A 792 23.341 25.379 8.454 1.00 0.00 +ATOM 3169 O HOH A 793 30.722 25.691 21.972 1.00 0.00 +ATOM 3170 H1 HOH A 793 30.097 26.392 21.978 1.00 0.00 +ATOM 3171 H2 HOH A 793 31.580 25.845 21.397 1.00 0.00 +ATOM 3172 M HOH A 793 30.753 25.804 21.897 1.00 0.00 +ATOM 3173 O HOH A 794 26.256 17.879 9.178 1.00 0.00 +ATOM 3174 H1 HOH A 794 25.488 17.913 9.757 1.00 0.00 +ATOM 3175 H2 HOH A 794 27.133 17.953 9.586 1.00 0.00 +ATOM 3176 M HOH A 794 26.270 17.894 9.308 1.00 0.00 +ATOM 3177 O HOH A 795 22.537 30.235 19.082 1.00 0.00 +ATOM 3178 H1 HOH A 795 21.800 29.671 18.942 1.00 0.00 +ATOM 3179 H2 HOH A 795 22.765 30.682 18.363 1.00 0.00 +ATOM 3180 M HOH A 795 22.470 30.219 18.969 1.00 0.00 +ATOM 3181 O HOH A 796 5.086 15.993 2.019 1.00 0.00 +ATOM 3182 H1 HOH A 796 5.565 15.570 1.307 1.00 0.00 +ATOM 3183 H2 HOH A 796 4.090 15.719 1.883 1.00 0.00 +ATOM 3184 M HOH A 796 5.017 15.901 1.907 1.00 0.00 +ATOM 3185 O HOH A 797 29.542 14.680 15.432 1.00 0.00 +ATOM 3186 H1 HOH A 797 29.976 14.797 14.631 1.00 0.00 +ATOM 3187 H2 HOH A 797 29.298 13.652 15.541 1.00 0.00 +ATOM 3188 M HOH A 797 29.567 14.560 15.341 1.00 0.00 +ATOM 3189 O HOH A 798 13.798 14.505 3.999 1.00 0.00 +ATOM 3190 H1 HOH A 798 13.897 15.088 4.690 1.00 0.00 +ATOM 3191 H2 HOH A 798 13.597 15.069 3.263 1.00 0.00 +ATOM 3192 M HOH A 798 13.784 14.657 3.993 1.00 0.00 +ATOM 3193 O HOH A 799 4.583 20.570 9.435 1.00 0.00 +ATOM 3194 H1 HOH A 799 4.983 19.688 9.107 1.00 0.00 +ATOM 3195 H2 HOH A 799 4.785 21.460 9.081 1.00 0.00 +ATOM 3196 M HOH A 799 4.662 20.571 9.345 1.00 0.00 +ATOM 3197 O HOH A 800 30.223 16.192 25.581 1.00 0.00 +ATOM 3198 H1 HOH A 800 29.717 16.056 24.679 1.00 0.00 +ATOM 3199 H2 HOH A 800 29.746 15.575 26.011 1.00 0.00 +ATOM 3200 M HOH A 800 30.093 16.093 25.518 1.00 0.00 +ATOM 3201 O HOH A 801 26.365 15.834 4.874 1.00 0.00 +ATOM 3202 H1 HOH A 801 26.674 16.683 4.599 1.00 0.00 +ATOM 3203 H2 HOH A 801 26.005 15.521 3.927 1.00 0.00 +ATOM 3204 M HOH A 801 26.359 15.905 4.713 1.00 0.00 +ATOM 3205 O HOH A 802 26.873 8.217 10.344 1.00 0.00 +ATOM 3206 H1 HOH A 802 27.715 8.224 10.469 1.00 0.00 +ATOM 3207 H2 HOH A 802 26.884 7.549 9.658 1.00 0.00 +ATOM 3208 M HOH A 802 26.985 8.129 10.270 1.00 0.00 +ATOM 3209 O HOH A 803 6.597 1.486 26.882 1.00 0.00 +ATOM 3210 H1 HOH A 803 6.573 2.165 26.204 1.00 0.00 +ATOM 3211 H2 HOH A 803 6.789 1.962 27.614 1.00 0.00 +ATOM 3212 M HOH A 803 6.619 1.639 26.889 1.00 0.00 +ATOM 3213 O HOH A 804 7.308 21.081 25.472 1.00 0.00 +ATOM 3214 H1 HOH A 804 7.776 21.531 26.178 1.00 0.00 +ATOM 3215 H2 HOH A 804 7.312 19.974 25.604 1.00 0.00 +ATOM 3216 M HOH A 804 7.370 20.994 25.583 1.00 0.00 +ATOM 3217 O HOH A 805 7.805 15.438 12.664 1.00 0.00 +ATOM 3218 H1 HOH A 805 7.180 16.101 12.299 1.00 0.00 +ATOM 3219 H2 HOH A 805 8.154 15.655 13.625 1.00 0.00 +ATOM 3220 M HOH A 805 7.769 15.554 12.743 1.00 0.00 +ATOM 3221 O HOH A 806 15.366 15.573 23.269 1.00 0.00 +ATOM 3222 H1 HOH A 806 14.545 15.188 23.446 1.00 0.00 +ATOM 3223 H2 HOH A 806 15.355 15.538 22.446 1.00 0.00 +ATOM 3224 M HOH A 806 15.256 15.518 23.184 1.00 0.00 +ATOM 3225 O HOH A 807 17.295 1.239 19.371 1.00 0.00 +ATOM 3226 H1 HOH A 807 17.832 1.123 18.633 1.00 0.00 +ATOM 3227 H2 HOH A 807 16.815 2.064 19.236 1.00 0.00 +ATOM 3228 M HOH A 807 17.302 1.333 19.256 1.00 0.00 +ATOM 3229 O HOH A 808 26.337 13.745 16.280 1.00 0.00 +ATOM 3230 H1 HOH A 808 26.388 12.822 16.791 1.00 0.00 +ATOM 3231 H2 HOH A 808 26.116 14.454 16.843 1.00 0.00 +ATOM 3232 M HOH A 808 26.314 13.717 16.421 1.00 0.00 +ATOM 3233 O HOH A 809 4.414 13.611 5.115 1.00 0.00 +ATOM 3234 H1 HOH A 809 4.049 12.711 5.414 1.00 0.00 +ATOM 3235 H2 HOH A 809 4.837 13.502 4.179 1.00 0.00 +ATOM 3236 M HOH A 809 4.422 13.478 5.031 1.00 0.00 +ATOM 3237 O HOH A 810 11.889 16.460 22.410 1.00 0.00 +ATOM 3238 H1 HOH A 810 12.240 17.027 21.510 1.00 0.00 +ATOM 3239 H2 HOH A 810 10.973 16.236 22.021 1.00 0.00 +ATOM 3240 M HOH A 810 11.814 16.505 22.240 1.00 0.00 +ATOM 3241 O HOH A 811 4.442 9.998 29.652 1.00 0.00 +ATOM 3242 H1 HOH A 811 4.415 9.074 29.239 1.00 0.00 +ATOM 3243 H2 HOH A 811 4.423 9.842 30.639 1.00 0.00 +ATOM 3244 M HOH A 811 4.436 9.855 29.727 1.00 0.00 +ATOM 3245 O HOH A 812 2.433 14.347 7.612 1.00 0.00 +ATOM 3246 H1 HOH A 812 2.171 14.368 6.776 1.00 0.00 +ATOM 3247 H2 HOH A 812 3.146 15.116 7.645 1.00 0.00 +ATOM 3248 M HOH A 812 2.493 14.451 7.506 1.00 0.00 +ATOM 3249 O HOH A 813 8.502 12.878 23.195 1.00 0.00 +ATOM 3250 H1 HOH A 813 8.990 12.238 23.596 1.00 0.00 +ATOM 3251 H2 HOH A 813 8.865 13.610 22.689 1.00 0.00 +ATOM 3252 M HOH A 813 8.614 12.890 23.181 1.00 0.00 +ATOM 3253 O HOH A 814 30.986 22.794 21.721 1.00 0.00 +ATOM 3254 H1 HOH A 814 30.426 22.389 21.003 1.00 0.00 +ATOM 3255 H2 HOH A 814 30.756 23.704 21.669 1.00 0.00 +ATOM 3256 M HOH A 814 30.882 22.861 21.619 1.00 0.00 +ATOM 3257 O HOH A 815 18.267 6.532 16.980 1.00 0.00 +ATOM 3258 H1 HOH A 815 18.774 6.091 17.863 1.00 0.00 +ATOM 3259 H2 HOH A 815 18.720 6.034 16.236 1.00 0.00 +ATOM 3260 M HOH A 815 18.393 6.408 16.998 1.00 0.00 +ATOM 3261 O HOH A 816 3.812 12.412 12.535 1.00 0.00 +ATOM 3262 H1 HOH A 816 4.605 12.495 13.235 1.00 0.00 +ATOM 3263 H2 HOH A 816 2.816 12.090 12.940 1.00 0.00 +ATOM 3264 M HOH A 816 3.786 12.380 12.681 1.00 0.00 +ATOM 3265 O HOH A 817 19.702 10.121 1.272 1.00 0.00 +ATOM 3266 H1 HOH A 817 19.558 10.745 0.656 1.00 0.00 +ATOM 3267 H2 HOH A 817 20.434 9.711 0.886 1.00 0.00 +ATOM 3268 M HOH A 817 19.780 10.149 1.140 1.00 0.00 +ATOM 3269 O HOH A 818 21.015 5.478 16.806 1.00 0.00 +ATOM 3270 H1 HOH A 818 20.643 5.177 15.844 1.00 0.00 +ATOM 3271 H2 HOH A 818 20.983 4.628 17.501 1.00 0.00 +ATOM 3272 M HOH A 818 20.962 5.326 16.771 1.00 0.00 +ATOM 3273 O HOH A 819 11.506 23.026 21.854 1.00 0.00 +ATOM 3274 H1 HOH A 819 11.286 22.378 22.560 1.00 0.00 +ATOM 3275 H2 HOH A 819 11.906 23.693 22.519 1.00 0.00 +ATOM 3276 M HOH A 819 11.530 23.029 22.035 1.00 0.00 +ATOM 3277 O HOH A 820 20.534 3.073 18.454 1.00 0.00 +ATOM 3278 H1 HOH A 820 20.406 2.574 19.201 1.00 0.00 +ATOM 3279 H2 HOH A 820 21.237 2.793 18.217 1.00 0.00 +ATOM 3280 M HOH A 820 20.610 2.971 18.521 1.00 0.00 +ATOM 3281 O HOH A 821 23.135 4.531 23.673 1.00 0.00 +ATOM 3282 H1 HOH A 821 22.252 4.730 23.950 1.00 0.00 +ATOM 3283 H2 HOH A 821 23.479 3.875 24.505 1.00 0.00 +ATOM 3284 M HOH A 821 23.064 4.471 23.819 1.00 0.00 +ATOM 3285 O HOH A 822 29.517 25.699 31.202 1.00 0.00 +ATOM 3286 H1 HOH A 822 28.657 25.430 31.137 1.00 0.00 +ATOM 3287 H2 HOH A 822 30.067 25.228 30.548 1.00 0.00 +ATOM 3288 M HOH A 822 29.477 25.602 31.107 1.00 0.00 +ATOM 3289 O HOH A 823 21.507 15.659 23.235 1.00 0.00 +ATOM 3290 H1 HOH A 823 20.990 14.754 23.358 1.00 0.00 +ATOM 3291 H2 HOH A 823 22.401 15.580 22.823 1.00 0.00 +ATOM 3292 M HOH A 823 21.557 15.529 23.197 1.00 0.00 +ATOM 3293 O HOH A 824 6.208 10.711 5.566 1.00 0.00 +ATOM 3294 H1 HOH A 824 6.343 10.167 6.382 1.00 0.00 +ATOM 3295 H2 HOH A 824 6.313 10.361 4.747 1.00 0.00 +ATOM 3296 M HOH A 824 6.239 10.593 5.565 1.00 0.00 +ATOM 3297 O HOH A 825 0.544 14.434 28.589 1.00 0.00 +ATOM 3298 H1 HOH A 825 -0.016 14.156 27.873 1.00 0.00 +ATOM 3299 H2 HOH A 825 1.236 13.964 28.366 1.00 0.00 +ATOM 3300 M HOH A 825 0.562 14.335 28.465 1.00 0.00 +ATOM 3301 O HOH A 826 14.402 19.244 9.154 1.00 0.00 +ATOM 3302 H1 HOH A 826 14.777 18.617 9.743 1.00 0.00 +ATOM 3303 H2 HOH A 826 14.831 19.665 8.435 1.00 0.00 +ATOM 3304 M HOH A 826 14.508 19.217 9.137 1.00 0.00 +ATOM 3305 O HOH A 827 13.395 30.255 20.541 1.00 0.00 +ATOM 3306 H1 HOH A 827 12.859 30.997 20.190 1.00 0.00 +ATOM 3307 H2 HOH A 827 13.068 30.370 21.392 1.00 0.00 +ATOM 3308 M HOH A 827 13.281 30.368 20.607 1.00 0.00 +ATOM 3309 O HOH A 828 28.218 5.951 28.321 1.00 0.00 +ATOM 3310 H1 HOH A 828 28.142 6.894 28.203 1.00 0.00 +ATOM 3311 H2 HOH A 828 28.699 5.300 27.705 1.00 0.00 +ATOM 3312 M HOH A 828 28.271 5.989 28.224 1.00 0.00 +ATOM 3313 O HOH A 829 1.458 9.711 26.678 1.00 0.00 +ATOM 3314 H1 HOH A 829 0.908 8.794 26.917 1.00 0.00 +ATOM 3315 H2 HOH A 829 1.694 10.270 27.373 1.00 0.00 +ATOM 3316 M HOH A 829 1.417 9.664 26.801 1.00 0.00 +ATOM 3317 O HOH A 830 2.945 8.994 12.075 1.00 0.00 +ATOM 3318 H1 HOH A 830 3.914 9.117 12.125 1.00 0.00 +ATOM 3319 H2 HOH A 830 2.994 8.428 11.312 1.00 0.00 +ATOM 3320 M HOH A 830 3.080 8.936 11.981 1.00 0.00 +ATOM 3321 O HOH A 831 0.662 29.852 27.929 1.00 0.00 +ATOM 3322 H1 HOH A 831 1.098 29.970 28.921 1.00 0.00 +ATOM 3323 H2 HOH A 831 0.149 29.094 27.789 1.00 0.00 +ATOM 3324 M HOH A 831 0.652 29.767 28.041 1.00 0.00 +ATOM 3325 O HOH A 832 27.947 12.516 3.697 1.00 0.00 +ATOM 3326 H1 HOH A 832 28.357 13.319 3.526 1.00 0.00 +ATOM 3327 H2 HOH A 832 27.146 12.646 4.132 1.00 0.00 +ATOM 3328 M HOH A 832 27.895 12.639 3.732 1.00 0.00 +ATOM 3329 O HOH A 833 3.971 30.240 8.683 1.00 0.00 +ATOM 3330 H1 HOH A 833 3.378 29.462 9.218 1.00 0.00 +ATOM 3331 H2 HOH A 833 4.016 30.976 9.460 1.00 0.00 +ATOM 3332 M HOH A 833 3.899 30.235 8.856 1.00 0.00 +ATOM 3333 O HOH A 834 19.572 1.250 9.255 1.00 0.00 +ATOM 3334 H1 HOH A 834 18.907 0.627 8.786 1.00 0.00 +ATOM 3335 H2 HOH A 834 20.425 0.888 9.068 1.00 0.00 +ATOM 3336 M HOH A 834 19.597 1.120 9.168 1.00 0.00 +ATOM 3337 O HOH A 835 22.231 12.049 16.474 1.00 0.00 +ATOM 3338 H1 HOH A 835 22.236 12.776 15.683 1.00 0.00 +ATOM 3339 H2 HOH A 835 23.122 11.605 16.772 1.00 0.00 +ATOM 3340 M HOH A 835 22.349 12.087 16.409 1.00 0.00 +ATOM 3341 O HOH A 836 9.829 16.139 10.660 1.00 0.00 +ATOM 3342 H1 HOH A 836 9.163 16.426 9.982 1.00 0.00 +ATOM 3343 H2 HOH A 836 9.275 15.788 11.321 1.00 0.00 +ATOM 3344 M HOH A 836 9.668 16.131 10.658 1.00 0.00 +ATOM 3345 O HOH A 837 30.284 3.526 11.126 1.00 0.00 +ATOM 3346 H1 HOH A 837 30.778 3.770 10.304 1.00 0.00 +ATOM 3347 H2 HOH A 837 30.395 2.599 11.295 1.00 0.00 +ATOM 3348 M HOH A 837 30.364 3.436 11.040 1.00 0.00 +ATOM 3349 O HOH A 838 20.543 20.239 2.524 1.00 0.00 +ATOM 3350 H1 HOH A 838 20.393 20.999 3.183 1.00 0.00 +ATOM 3351 H2 HOH A 838 21.372 19.704 2.874 1.00 0.00 +ATOM 3352 M HOH A 838 20.632 20.268 2.657 1.00 0.00 +ATOM 3353 O HOH A 839 8.039 4.929 26.797 1.00 0.00 +ATOM 3354 H1 HOH A 839 7.872 4.853 27.577 1.00 0.00 +ATOM 3355 H2 HOH A 839 7.787 5.865 26.364 1.00 0.00 +ATOM 3356 M HOH A 839 7.984 5.042 26.842 1.00 0.00 +ATOM 3357 O HOH A 840 18.558 7.082 7.335 1.00 0.00 +ATOM 3358 H1 HOH A 840 18.217 6.520 6.545 1.00 0.00 +ATOM 3359 H2 HOH A 840 18.106 6.926 8.201 1.00 0.00 +ATOM 3360 M HOH A 840 18.453 6.988 7.345 1.00 0.00 +ATOM 3361 O HOH A 841 7.635 18.489 3.253 1.00 0.00 +ATOM 3362 H1 HOH A 841 7.610 17.504 3.479 1.00 0.00 +ATOM 3363 H2 HOH A 841 6.745 18.718 3.094 1.00 0.00 +ATOM 3364 M HOH A 841 7.514 18.389 3.262 1.00 0.00 +ATOM 3365 O HOH A 842 0.634 27.528 11.906 1.00 0.00 +ATOM 3366 H1 HOH A 842 -0.034 26.756 11.647 1.00 0.00 +ATOM 3367 H2 HOH A 842 1.023 27.363 12.762 1.00 0.00 +ATOM 3368 M HOH A 842 0.597 27.404 11.985 1.00 0.00 +ATOM 3369 O HOH A 843 0.186 13.044 11.182 1.00 0.00 +ATOM 3370 H1 HOH A 843 0.417 12.699 10.332 1.00 0.00 +ATOM 3371 H2 HOH A 843 -0.101 12.369 11.906 1.00 0.00 +ATOM 3372 M HOH A 843 0.178 12.909 11.165 1.00 0.00 +ATOM 3373 O HOH A 844 16.698 3.291 31.089 1.00 0.00 +ATOM 3374 H1 HOH A 844 16.522 4.222 31.220 1.00 0.00 +ATOM 3375 H2 HOH A 844 15.957 2.935 30.680 1.00 0.00 +ATOM 3376 M HOH A 844 16.577 3.367 31.053 1.00 0.00 +ATOM 3377 O HOH A 845 17.947 30.194 25.689 1.00 0.00 +ATOM 3378 H1 HOH A 845 17.962 30.607 24.671 1.00 0.00 +ATOM 3379 H2 HOH A 845 18.456 29.255 25.599 1.00 0.00 +ATOM 3380 M HOH A 845 18.016 30.125 25.543 1.00 0.00 +ATOM 3381 O HOH A 846 8.060 25.328 2.845 1.00 0.00 +ATOM 3382 H1 HOH A 846 8.067 24.579 2.284 1.00 0.00 +ATOM 3383 H2 HOH A 846 7.370 26.113 2.526 1.00 0.00 +ATOM 3384 M HOH A 846 7.970 25.332 2.729 1.00 0.00 +ATOM 3385 O HOH A 847 0.481 7.257 23.256 1.00 0.00 +ATOM 3386 H1 HOH A 847 0.616 6.667 23.902 1.00 0.00 +ATOM 3387 H2 HOH A 847 0.160 7.018 22.454 1.00 0.00 +ATOM 3388 M HOH A 847 0.456 7.148 23.235 1.00 0.00 +ATOM 3389 O HOH A 848 17.859 10.120 29.463 1.00 0.00 +ATOM 3390 H1 HOH A 848 17.434 10.161 28.638 1.00 0.00 +ATOM 3391 H2 HOH A 848 17.236 9.801 30.177 1.00 0.00 +ATOM 3392 M HOH A 848 17.721 10.083 29.449 1.00 0.00 +ATOM 3393 O HOH A 849 13.760 23.143 12.613 1.00 0.00 +ATOM 3394 H1 HOH A 849 13.245 22.886 11.829 1.00 0.00 +ATOM 3395 H2 HOH A 849 14.565 22.777 12.432 1.00 0.00 +ATOM 3396 M HOH A 849 13.798 23.061 12.485 1.00 0.00 +ATOM 3397 O HOH A 850 16.371 30.780 5.454 1.00 0.00 +ATOM 3398 H1 HOH A 850 16.598 31.034 4.476 1.00 0.00 +ATOM 3399 H2 HOH A 850 15.673 30.224 5.100 1.00 0.00 +ATOM 3400 M HOH A 850 16.309 30.740 5.278 1.00 0.00 +ATOM 3401 O HOH A 851 0.808 27.173 24.297 1.00 0.00 +ATOM 3402 H1 HOH A 851 0.524 26.511 23.560 1.00 0.00 +ATOM 3403 H2 HOH A 851 1.343 26.644 24.855 1.00 0.00 +ATOM 3404 M HOH A 851 0.841 27.016 24.274 1.00 0.00 +ATOM 3405 O HOH A 852 5.342 22.602 18.335 1.00 0.00 +ATOM 3406 H1 HOH A 852 5.716 22.751 19.145 1.00 0.00 +ATOM 3407 H2 HOH A 852 4.357 22.124 18.511 1.00 0.00 +ATOM 3408 M HOH A 852 5.261 22.558 18.465 1.00 0.00 +ATOM 3409 O HOH A 853 13.911 18.534 1.024 1.00 0.00 +ATOM 3410 H1 HOH A 853 14.411 19.397 0.669 1.00 0.00 +ATOM 3411 H2 HOH A 853 14.595 17.880 0.766 1.00 0.00 +ATOM 3412 M HOH A 853 14.068 18.561 0.943 1.00 0.00 +ATOM 3413 O HOH A 854 15.565 24.452 22.682 1.00 0.00 +ATOM 3414 H1 HOH A 854 14.918 24.127 21.995 1.00 0.00 +ATOM 3415 H2 HOH A 854 15.615 24.091 23.542 1.00 0.00 +ATOM 3416 M HOH A 854 15.487 24.362 22.705 1.00 0.00 +ATOM 3417 O HOH A 855 12.036 9.792 5.822 1.00 0.00 +ATOM 3418 H1 HOH A 855 11.683 10.286 5.123 1.00 0.00 +ATOM 3419 H2 HOH A 855 12.934 9.689 5.533 1.00 0.00 +ATOM 3420 M HOH A 855 12.108 9.844 5.692 1.00 0.00 +ATOM 3421 O HOH A 856 14.634 2.090 29.529 1.00 0.00 +ATOM 3422 H1 HOH A 856 15.227 2.429 28.764 1.00 0.00 +ATOM 3423 H2 HOH A 856 13.851 2.462 29.421 1.00 0.00 +ATOM 3424 M HOH A 856 14.609 2.184 29.414 1.00 0.00 +ATOM 3425 O HOH A 857 9.007 0.577 3.712 1.00 0.00 +ATOM 3426 H1 HOH A 857 8.684 -0.431 3.536 1.00 0.00 +ATOM 3427 H2 HOH A 857 8.544 1.111 4.329 1.00 0.00 +ATOM 3428 M HOH A 857 8.903 0.514 3.770 1.00 0.00 +ATOM 3429 O HOH A 858 25.345 22.826 20.894 1.00 0.00 +ATOM 3430 H1 HOH A 858 26.194 22.618 21.259 1.00 0.00 +ATOM 3431 H2 HOH A 858 25.187 21.983 20.478 1.00 0.00 +ATOM 3432 M HOH A 858 25.436 22.687 20.887 1.00 0.00 +ATOM 3433 O HOH A 859 5.165 4.672 3.577 1.00 0.00 +ATOM 3434 H1 HOH A 859 4.791 4.039 4.326 1.00 0.00 +ATOM 3435 H2 HOH A 859 5.124 4.186 2.776 1.00 0.00 +ATOM 3436 M HOH A 859 5.111 4.525 3.570 1.00 0.00 +ATOM 3437 O HOH A 860 26.455 15.165 12.463 1.00 0.00 +ATOM 3438 H1 HOH A 860 27.327 15.179 12.300 1.00 0.00 +ATOM 3439 H2 HOH A 860 26.244 14.487 12.838 1.00 0.00 +ATOM 3440 M HOH A 860 26.542 15.078 12.491 1.00 0.00 +ATOM 3441 O HOH A 861 24.448 13.751 29.076 1.00 0.00 +ATOM 3442 H1 HOH A 861 24.199 13.595 28.090 1.00 0.00 +ATOM 3443 H2 HOH A 861 24.763 14.604 29.062 1.00 0.00 +ATOM 3444 M HOH A 861 24.457 13.843 28.944 1.00 0.00 +ATOM 3445 O HOH A 862 4.047 21.501 15.303 1.00 0.00 +ATOM 3446 H1 HOH A 862 4.454 21.466 14.525 1.00 0.00 +ATOM 3447 H2 HOH A 862 4.047 20.572 15.840 1.00 0.00 +ATOM 3448 M HOH A 862 4.101 21.374 15.271 1.00 0.00 +ATOM 3449 O HOH A 863 10.104 30.231 7.062 1.00 0.00 +ATOM 3450 H1 HOH A 863 10.802 30.870 6.869 1.00 0.00 +ATOM 3451 H2 HOH A 863 10.515 29.567 6.648 1.00 0.00 +ATOM 3452 M HOH A 863 10.250 30.228 6.982 1.00 0.00 +ATOM 3453 O HOH A 864 3.138 18.545 28.221 1.00 0.00 +ATOM 3454 H1 HOH A 864 2.960 19.525 28.376 1.00 0.00 +ATOM 3455 H2 HOH A 864 4.230 18.481 28.117 1.00 0.00 +ATOM 3456 M HOH A 864 3.259 18.666 28.227 1.00 0.00 +ATOM 3457 O HOH A 865 15.306 19.083 12.144 1.00 0.00 +ATOM 3458 H1 HOH A 865 14.696 18.608 11.698 1.00 0.00 +ATOM 3459 H2 HOH A 865 15.404 19.975 11.873 1.00 0.00 +ATOM 3460 M HOH A 865 15.239 19.138 12.049 1.00 0.00 +ATOM 3461 O HOH A 866 28.079 26.105 23.935 1.00 0.00 +ATOM 3462 H1 HOH A 866 28.440 27.018 24.157 1.00 0.00 +ATOM 3463 H2 HOH A 866 28.545 25.871 23.141 1.00 0.00 +ATOM 3464 M HOH A 866 28.188 26.195 23.859 1.00 0.00 +ATOM 3465 O HOH A 867 30.005 6.653 18.393 1.00 0.00 +ATOM 3466 H1 HOH A 867 29.567 7.627 17.949 1.00 0.00 +ATOM 3467 H2 HOH A 867 29.755 5.863 17.803 1.00 0.00 +ATOM 3468 M HOH A 867 29.914 6.677 18.257 1.00 0.00 +ATOM 3469 O HOH A 868 27.197 1.523 8.742 1.00 0.00 +ATOM 3470 H1 HOH A 868 27.302 2.125 9.485 1.00 0.00 +ATOM 3471 H2 HOH A 868 26.375 1.121 8.871 1.00 0.00 +ATOM 3472 M HOH A 868 27.103 1.549 8.857 1.00 0.00 +ATOM 3473 O HOH A 869 20.618 20.917 22.817 1.00 0.00 +ATOM 3474 H1 HOH A 869 20.871 21.581 22.214 1.00 0.00 +ATOM 3475 H2 HOH A 869 20.942 21.405 23.582 1.00 0.00 +ATOM 3476 M HOH A 869 20.694 21.069 22.839 1.00 0.00 +ATOM 3477 O HOH A 870 21.178 4.818 21.491 1.00 0.00 +ATOM 3478 H1 HOH A 870 20.840 3.925 21.300 1.00 0.00 +ATOM 3479 H2 HOH A 870 21.954 4.647 22.184 1.00 0.00 +ATOM 3480 M HOH A 870 21.236 4.677 21.557 1.00 0.00 +ATOM 3481 O HOH A 871 19.143 0.555 17.200 1.00 0.00 +ATOM 3482 H1 HOH A 871 19.873 1.187 17.599 1.00 0.00 +ATOM 3483 H2 HOH A 871 19.260 -0.304 17.566 1.00 0.00 +ATOM 3484 M HOH A 871 19.255 0.525 17.301 1.00 0.00 +ATOM 3485 O HOH A 872 6.563 2.946 11.453 1.00 0.00 +ATOM 3486 H1 HOH A 872 6.561 3.239 12.350 1.00 0.00 +ATOM 3487 H2 HOH A 872 7.314 3.528 11.087 1.00 0.00 +ATOM 3488 M HOH A 872 6.662 3.061 11.523 1.00 0.00 +ATOM 3489 O HOH A 873 0.863 19.273 16.794 1.00 0.00 +ATOM 3490 H1 HOH A 873 1.345 18.874 17.469 1.00 0.00 +ATOM 3491 H2 HOH A 873 0.352 18.557 16.291 1.00 0.00 +ATOM 3492 M HOH A 873 0.859 19.126 16.817 1.00 0.00 +ATOM 3493 O HOH A 874 4.032 10.363 16.014 1.00 0.00 +ATOM 3494 H1 HOH A 874 3.870 9.425 15.500 1.00 0.00 +ATOM 3495 H2 HOH A 874 4.759 10.137 16.532 1.00 0.00 +ATOM 3496 M HOH A 874 4.106 10.209 16.015 1.00 0.00 +ATOM 3497 O HOH A 875 11.149 19.976 1.708 1.00 0.00 +ATOM 3498 H1 HOH A 875 11.024 20.578 2.465 1.00 0.00 +ATOM 3499 H2 HOH A 875 12.069 19.729 1.543 1.00 0.00 +ATOM 3500 M HOH A 875 11.254 20.023 1.786 1.00 0.00 +ATOM 3501 O HOH A 876 12.797 11.179 8.080 1.00 0.00 +ATOM 3502 H1 HOH A 876 11.960 11.598 8.421 1.00 0.00 +ATOM 3503 H2 HOH A 876 12.710 10.642 7.198 1.00 0.00 +ATOM 3504 M HOH A 876 12.675 11.164 8.009 1.00 0.00 +ATOM 3505 O HOH A 877 24.821 14.410 3.084 1.00 0.00 +ATOM 3506 H1 HOH A 877 24.857 13.501 3.494 1.00 0.00 +ATOM 3507 H2 HOH A 877 24.666 14.113 2.124 1.00 0.00 +ATOM 3508 M HOH A 877 24.805 14.251 3.011 1.00 0.00 +ATOM 3509 O HOH A 878 4.027 2.715 5.443 1.00 0.00 +ATOM 3510 H1 HOH A 878 3.059 2.844 5.609 1.00 0.00 +ATOM 3511 H2 HOH A 878 4.744 2.880 6.232 1.00 0.00 +ATOM 3512 M HOH A 878 3.994 2.754 5.569 1.00 0.00 +ATOM 3513 O HOH A 879 3.318 25.427 9.062 1.00 0.00 +ATOM 3514 H1 HOH A 879 4.127 24.877 8.998 1.00 0.00 +ATOM 3515 H2 HOH A 879 2.542 25.182 8.573 1.00 0.00 +ATOM 3516 M HOH A 879 3.322 25.322 8.989 1.00 0.00 +ATOM 3517 O HOH A 880 10.242 24.258 8.411 1.00 0.00 +ATOM 3518 H1 HOH A 880 10.001 23.274 8.158 1.00 0.00 +ATOM 3519 H2 HOH A 880 9.453 24.845 8.454 1.00 0.00 +ATOM 3520 M HOH A 880 10.106 24.206 8.383 1.00 0.00 +ATOM 3521 O HOH A 881 21.390 28.518 1.992 1.00 0.00 +ATOM 3522 H1 HOH A 881 20.986 27.638 1.793 1.00 0.00 +ATOM 3523 H2 HOH A 881 20.626 29.079 1.961 1.00 0.00 +ATOM 3524 M HOH A 881 21.236 28.476 1.961 1.00 0.00 +ATOM 3525 O HOH A 882 5.513 6.210 11.744 1.00 0.00 +ATOM 3526 H1 HOH A 882 4.546 6.208 11.484 1.00 0.00 +ATOM 3527 H2 HOH A 882 6.049 5.860 11.014 1.00 0.00 +ATOM 3528 M HOH A 882 5.456 6.163 11.613 1.00 0.00 +ATOM 3529 O HOH A 883 15.400 12.347 14.810 1.00 0.00 +ATOM 3530 H1 HOH A 883 16.192 11.856 14.563 1.00 0.00 +ATOM 3531 H2 HOH A 883 15.376 13.306 14.280 1.00 0.00 +ATOM 3532 M HOH A 883 15.501 12.409 14.707 1.00 0.00 +ATOM 3533 O HOH A 884 21.612 20.617 15.225 1.00 0.00 +ATOM 3534 H1 HOH A 884 21.647 20.460 14.299 1.00 0.00 +ATOM 3535 H2 HOH A 884 20.741 20.354 15.516 1.00 0.00 +ATOM 3536 M HOH A 884 21.502 20.562 15.141 1.00 0.00 +ATOM 3537 O HOH A 885 18.325 12.352 31.075 1.00 0.00 +ATOM 3538 H1 HOH A 885 17.938 11.697 30.774 1.00 0.00 +ATOM 3539 H2 HOH A 885 18.806 12.555 30.309 1.00 0.00 +ATOM 3540 M HOH A 885 18.338 12.293 30.934 1.00 0.00 +ATOM 3541 O HOH A 886 4.141 13.453 25.625 1.00 0.00 +ATOM 3542 H1 HOH A 886 3.698 12.767 24.939 1.00 0.00 +ATOM 3543 H2 HOH A 886 4.901 13.746 25.104 1.00 0.00 +ATOM 3544 M HOH A 886 4.183 13.401 25.465 1.00 0.00 +ATOM 3545 O HOH A 887 28.752 2.464 31.264 1.00 0.00 +ATOM 3546 H1 HOH A 887 28.470 3.265 30.855 1.00 0.00 +ATOM 3547 H2 HOH A 887 27.943 2.032 30.952 1.00 0.00 +ATOM 3548 M HOH A 887 28.608 2.513 31.169 1.00 0.00 +ATOM 3549 O HOH A 888 2.299 28.730 30.287 1.00 0.00 +ATOM 3550 H1 HOH A 888 2.404 28.351 31.127 1.00 0.00 +ATOM 3551 H2 HOH A 888 3.098 29.270 30.311 1.00 0.00 +ATOM 3552 M HOH A 888 2.418 28.751 30.401 1.00 0.00 +ATOM 3553 O HOH A 889 19.151 10.978 17.281 1.00 0.00 +ATOM 3554 H1 HOH A 889 18.855 11.391 18.085 1.00 0.00 +ATOM 3555 H2 HOH A 889 19.755 11.377 16.720 1.00 0.00 +ATOM 3556 M HOH A 889 19.192 11.085 17.313 1.00 0.00 +ATOM 3557 O HOH A 890 6.786 27.930 28.056 1.00 0.00 +ATOM 3558 H1 HOH A 890 6.435 28.688 28.105 1.00 0.00 +ATOM 3559 H2 HOH A 890 7.678 28.179 28.017 1.00 0.00 +ATOM 3560 M HOH A 890 6.857 28.063 28.057 1.00 0.00 +ATOM 3561 O HOH A 891 22.691 8.026 10.653 1.00 0.00 +ATOM 3562 H1 HOH A 891 23.468 7.641 10.702 1.00 0.00 +ATOM 3563 H2 HOH A 891 22.826 9.022 10.165 1.00 0.00 +ATOM 3564 M HOH A 891 22.811 8.107 10.596 1.00 0.00 +ATOM 3565 O HOH A 892 26.196 6.839 26.456 1.00 0.00 +ATOM 3566 H1 HOH A 892 27.044 6.561 26.543 1.00 0.00 +ATOM 3567 H2 HOH A 892 25.883 7.038 25.525 1.00 0.00 +ATOM 3568 M HOH A 892 26.266 6.829 26.344 1.00 0.00 +ATOM 3569 O HOH A 893 29.462 30.581 20.169 1.00 0.00 +ATOM 3570 H1 HOH A 893 29.632 31.169 20.742 1.00 0.00 +ATOM 3571 H2 HOH A 893 28.477 30.296 20.446 1.00 0.00 +ATOM 3572 M HOH A 893 29.355 30.621 20.281 1.00 0.00 +ATOM 3573 O HOH A 894 4.997 30.874 17.326 1.00 0.00 +ATOM 3574 H1 HOH A 894 5.806 30.825 17.933 1.00 0.00 +ATOM 3575 H2 HOH A 894 5.213 29.981 17.242 1.00 0.00 +ATOM 3576 M HOH A 894 5.132 30.750 17.395 1.00 0.00 +ATOM 3577 O HOH A 895 22.626 15.580 4.284 1.00 0.00 +ATOM 3578 H1 HOH A 895 23.374 15.248 3.831 1.00 0.00 +ATOM 3579 H2 HOH A 895 21.885 15.277 3.761 1.00 0.00 +ATOM 3580 M HOH A 895 22.627 15.496 4.156 1.00 0.00 +ATOM 3581 O HOH A 896 11.495 18.031 14.423 1.00 0.00 +ATOM 3582 H1 HOH A 896 12.414 18.049 14.536 1.00 0.00 +ATOM 3583 H2 HOH A 896 11.361 18.196 13.537 1.00 0.00 +ATOM 3584 M HOH A 896 11.599 18.055 14.321 1.00 0.00 +ATOM 3585 O HOH A 897 28.846 7.274 25.336 1.00 0.00 +ATOM 3586 H1 HOH A 897 29.539 7.454 25.951 1.00 0.00 +ATOM 3587 H2 HOH A 897 28.962 7.775 24.627 1.00 0.00 +ATOM 3588 M HOH A 897 28.953 7.364 25.323 1.00 0.00 +ATOM 3589 O HOH A 898 15.197 23.978 17.695 1.00 0.00 +ATOM 3590 H1 HOH A 898 14.473 24.648 17.667 1.00 0.00 +ATOM 3591 H2 HOH A 898 15.500 24.370 18.353 1.00 0.00 +ATOM 3592 M HOH A 898 15.141 24.118 17.778 1.00 0.00 +ATOM 3593 O HOH A 899 29.317 4.256 21.440 1.00 0.00 +ATOM 3594 H1 HOH A 899 29.098 4.233 22.312 1.00 0.00 +ATOM 3595 H2 HOH A 899 28.405 4.317 21.059 1.00 0.00 +ATOM 3596 M HOH A 899 29.168 4.261 21.505 1.00 0.00 +ATOM 3597 O HOH A 900 27.634 3.200 10.864 1.00 0.00 +ATOM 3598 H1 HOH A 900 28.594 3.106 10.936 1.00 0.00 +ATOM 3599 H2 HOH A 900 27.245 2.757 11.622 1.00 0.00 +ATOM 3600 M HOH A 900 27.709 3.129 10.974 1.00 0.00 +ATOM 3601 O HOH A 901 20.802 7.542 12.602 1.00 0.00 +ATOM 3602 H1 HOH A 901 21.027 7.469 13.570 1.00 0.00 +ATOM 3603 H2 HOH A 901 21.661 7.736 12.064 1.00 0.00 +ATOM 3604 M HOH A 901 20.945 7.558 12.658 1.00 0.00 +ATOM 3605 O HOH A 902 16.643 29.149 13.353 1.00 0.00 +ATOM 3606 H1 HOH A 902 16.780 29.992 13.636 1.00 0.00 +ATOM 3607 H2 HOH A 902 16.984 29.133 12.458 1.00 0.00 +ATOM 3608 M HOH A 902 16.706 29.258 13.273 1.00 0.00 +ATOM 3609 O HOH A 903 8.243 23.087 13.306 1.00 0.00 +ATOM 3610 H1 HOH A 903 7.844 22.037 13.282 1.00 0.00 +ATOM 3611 H2 HOH A 903 9.122 22.903 13.324 1.00 0.00 +ATOM 3612 M HOH A 903 8.306 22.924 13.305 1.00 0.00 +ATOM 3613 O HOH A 904 8.807 8.398 7.549 1.00 0.00 +ATOM 3614 H1 HOH A 904 9.328 9.109 7.641 1.00 0.00 +ATOM 3615 H2 HOH A 904 8.924 7.964 8.411 1.00 0.00 +ATOM 3616 M HOH A 904 8.891 8.434 7.675 1.00 0.00 +ATOM 3617 O HOH A 905 16.224 24.853 7.249 1.00 0.00 +ATOM 3618 H1 HOH A 905 15.856 25.777 7.427 1.00 0.00 +ATOM 3619 H2 HOH A 905 15.706 24.257 7.868 1.00 0.00 +ATOM 3620 M HOH A 905 16.107 24.896 7.354 1.00 0.00 +ATOM 3621 O HOH A 906 6.818 7.677 20.614 1.00 0.00 +ATOM 3622 H1 HOH A 906 5.986 7.900 20.792 1.00 0.00 +ATOM 3623 H2 HOH A 906 7.505 8.336 20.875 1.00 0.00 +ATOM 3624 M HOH A 906 6.799 7.793 20.672 1.00 0.00 +ATOM 3625 O HOH A 907 5.447 30.155 27.882 1.00 0.00 +ATOM 3626 H1 HOH A 907 5.815 31.007 27.427 1.00 0.00 +ATOM 3627 H2 HOH A 907 4.619 29.925 27.235 1.00 0.00 +ATOM 3628 M HOH A 907 5.387 30.237 27.736 1.00 0.00 +ATOM 3629 O HOH A 908 10.561 18.502 25.174 1.00 0.00 +ATOM 3630 H1 HOH A 908 10.209 18.281 26.051 1.00 0.00 +ATOM 3631 H2 HOH A 908 11.352 18.013 25.153 1.00 0.00 +ATOM 3632 M HOH A 908 10.619 18.408 25.287 1.00 0.00 +ATOM 3633 O HOH A 909 12.166 2.467 26.544 1.00 0.00 +ATOM 3634 H1 HOH A 909 12.363 2.588 27.405 1.00 0.00 +ATOM 3635 H2 HOH A 909 12.294 3.326 26.258 1.00 0.00 +ATOM 3636 M HOH A 909 12.209 2.597 26.619 1.00 0.00 +ATOM 3637 O HOH A 910 26.115 26.011 6.718 1.00 0.00 +ATOM 3638 H1 HOH A 910 26.537 25.373 7.100 1.00 0.00 +ATOM 3639 H2 HOH A 910 26.200 26.554 7.396 1.00 0.00 +ATOM 3640 M HOH A 910 26.182 25.999 6.858 1.00 0.00 +ATOM 3641 O HOH A 911 10.961 7.488 16.512 1.00 0.00 +ATOM 3642 H1 HOH A 911 11.466 8.083 16.092 1.00 0.00 +ATOM 3643 H2 HOH A 911 10.449 8.115 16.932 1.00 0.00 +ATOM 3644 M HOH A 911 10.960 7.649 16.512 1.00 0.00 +ATOM 3645 O HOH A 912 30.464 22.493 9.373 1.00 0.00 +ATOM 3646 H1 HOH A 912 30.184 21.850 9.883 1.00 0.00 +ATOM 3647 H2 HOH A 912 29.868 22.564 8.734 1.00 0.00 +ATOM 3648 M HOH A 912 30.348 22.418 9.356 1.00 0.00 +ATOM 3649 O HOH A 913 7.463 20.851 22.678 1.00 0.00 +ATOM 3650 H1 HOH A 913 7.152 21.729 22.125 1.00 0.00 +ATOM 3651 H2 HOH A 913 7.513 20.989 23.541 1.00 0.00 +ATOM 3652 M HOH A 913 7.429 20.985 22.719 1.00 0.00 +ATOM 3653 O HOH A 914 12.650 12.062 11.017 1.00 0.00 +ATOM 3654 H1 HOH A 914 12.859 12.974 10.840 1.00 0.00 +ATOM 3655 H2 HOH A 914 13.431 11.625 11.061 1.00 0.00 +ATOM 3656 M HOH A 914 12.780 12.125 11.000 1.00 0.00 +ATOM 3657 O HOH A 915 18.630 19.564 0.504 1.00 0.00 +ATOM 3658 H1 HOH A 915 19.283 19.710 1.286 1.00 0.00 +ATOM 3659 H2 HOH A 915 18.707 20.390 -0.189 1.00 0.00 +ATOM 3660 M HOH A 915 18.726 19.693 0.516 1.00 0.00 +ATOM 3661 O HOH A 916 6.309 10.906 10.002 1.00 0.00 +ATOM 3662 H1 HOH A 916 6.887 11.393 10.363 1.00 0.00 +ATOM 3663 H2 HOH A 916 5.514 11.497 9.914 1.00 0.00 +ATOM 3664 M HOH A 916 6.281 11.048 10.038 1.00 0.00 +ATOM 3665 O HOH A 917 19.592 16.427 21.637 1.00 0.00 +ATOM 3666 H1 HOH A 917 19.108 16.627 22.405 1.00 0.00 +ATOM 3667 H2 HOH A 917 20.426 16.182 21.892 1.00 0.00 +ATOM 3668 M HOH A 917 19.638 16.421 21.772 1.00 0.00 +ATOM 3669 O HOH A 918 25.045 4.647 9.183 1.00 0.00 +ATOM 3670 H1 HOH A 918 24.579 4.567 9.928 1.00 0.00 +ATOM 3671 H2 HOH A 918 24.887 3.675 8.930 1.00 0.00 +ATOM 3672 M HOH A 918 24.963 4.508 9.248 1.00 0.00 +ATOM 3673 O HOH A 919 16.056 1.783 22.992 1.00 0.00 +ATOM 3674 H1 HOH A 919 15.370 1.464 23.592 1.00 0.00 +ATOM 3675 H2 HOH A 919 16.478 0.834 22.571 1.00 0.00 +ATOM 3676 M HOH A 919 16.021 1.615 23.016 1.00 0.00 +ATOM 3677 O HOH A 920 27.599 28.058 12.144 1.00 0.00 +ATOM 3678 H1 HOH A 920 27.674 27.800 12.972 1.00 0.00 +ATOM 3679 H2 HOH A 920 27.671 28.961 11.943 1.00 0.00 +ATOM 3680 M HOH A 920 27.618 28.143 12.227 1.00 0.00 +ATOM 3681 O HOH A 921 23.314 28.686 11.732 1.00 0.00 +ATOM 3682 H1 HOH A 921 23.687 29.449 12.326 1.00 0.00 +ATOM 3683 H2 HOH A 921 23.362 28.870 10.674 1.00 0.00 +ATOM 3684 M HOH A 921 23.369 28.811 11.671 1.00 0.00 +ATOM 3685 O HOH A 922 4.149 12.631 9.724 1.00 0.00 +ATOM 3686 H1 HOH A 922 3.314 12.751 9.170 1.00 0.00 +ATOM 3687 H2 HOH A 922 3.858 12.539 10.672 1.00 0.00 +ATOM 3688 M HOH A 922 4.001 12.635 9.776 1.00 0.00 +ATOM 3689 O HOH A 923 24.913 4.690 1.253 1.00 0.00 +ATOM 3690 H1 HOH A 923 25.205 4.160 0.550 1.00 0.00 +ATOM 3691 H2 HOH A 923 25.160 5.558 0.966 1.00 0.00 +ATOM 3692 M HOH A 923 24.984 4.734 1.123 1.00 0.00 +ATOM 3693 O HOH A 924 21.801 12.791 10.204 1.00 0.00 +ATOM 3694 H1 HOH A 924 22.369 12.345 10.872 1.00 0.00 +ATOM 3695 H2 HOH A 924 22.198 13.542 9.868 1.00 0.00 +ATOM 3696 M HOH A 924 21.928 12.831 10.248 1.00 0.00 +ATOM 3697 O HOH A 925 9.348 18.179 27.773 1.00 0.00 +ATOM 3698 H1 HOH A 925 9.636 17.360 27.500 1.00 0.00 +ATOM 3699 H2 HOH A 925 9.941 18.506 28.397 1.00 0.00 +ATOM 3700 M HOH A 925 9.465 18.114 27.819 1.00 0.00 +ATOM 3701 O HOH A 926 1.779 17.607 18.648 1.00 0.00 +ATOM 3702 H1 HOH A 926 2.210 17.858 19.493 1.00 0.00 +ATOM 3703 H2 HOH A 926 0.764 17.341 18.855 1.00 0.00 +ATOM 3704 M HOH A 926 1.702 17.605 18.787 1.00 0.00 +ATOM 3705 O HOH A 927 11.405 21.125 23.919 1.00 0.00 +ATOM 3706 H1 HOH A 927 12.455 21.312 24.080 1.00 0.00 +ATOM 3707 H2 HOH A 927 10.933 20.445 24.117 1.00 0.00 +ATOM 3708 M HOH A 927 11.481 21.060 23.966 1.00 0.00 +ATOM 3709 O HOH A 928 6.890 22.729 20.777 1.00 0.00 +ATOM 3710 H1 HOH A 928 7.330 23.490 21.227 1.00 0.00 +ATOM 3711 H2 HOH A 928 5.932 22.940 21.142 1.00 0.00 +ATOM 3712 M HOH A 928 6.821 22.857 20.885 1.00 0.00 +ATOM 3713 O HOH A 929 24.136 15.640 22.576 1.00 0.00 +ATOM 3714 H1 HOH A 929 24.392 15.433 21.824 1.00 0.00 +ATOM 3715 H2 HOH A 929 24.752 15.392 23.368 1.00 0.00 +ATOM 3716 M HOH A 929 24.251 15.580 22.582 1.00 0.00 +ATOM 3717 O HOH A 930 25.975 17.960 25.508 1.00 0.00 +ATOM 3718 H1 HOH A 930 26.901 18.006 25.821 1.00 0.00 +ATOM 3719 H2 HOH A 930 25.737 18.394 24.869 1.00 0.00 +ATOM 3720 M HOH A 930 26.066 18.023 25.465 1.00 0.00 +ATOM 3721 O HOH A 931 7.271 15.927 3.844 1.00 0.00 +ATOM 3722 H1 HOH A 931 7.238 15.331 4.620 1.00 0.00 +ATOM 3723 H2 HOH A 931 6.538 15.967 3.069 1.00 0.00 +ATOM 3724 M HOH A 931 7.170 15.854 3.844 1.00 0.00 +ATOM 3725 O HOH A 932 20.675 22.320 19.030 1.00 0.00 +ATOM 3726 H1 HOH A 932 20.991 23.212 19.255 1.00 0.00 +ATOM 3727 H2 HOH A 932 20.133 22.478 18.338 1.00 0.00 +ATOM 3728 M HOH A 932 20.645 22.459 18.968 1.00 0.00 +ATOM 3729 O HOH A 933 18.455 8.536 23.901 1.00 0.00 +ATOM 3730 H1 HOH A 933 18.402 9.524 23.575 1.00 0.00 +ATOM 3731 H2 HOH A 933 18.489 7.820 23.233 1.00 0.00 +ATOM 3732 M HOH A 933 18.452 8.572 23.770 1.00 0.00 +ATOM 3733 O HOH A 934 7.382 1.058 14.027 1.00 0.00 +ATOM 3734 H1 HOH A 934 6.450 1.054 14.085 1.00 0.00 +ATOM 3735 H2 HOH A 934 7.686 1.943 14.408 1.00 0.00 +ATOM 3736 M HOH A 934 7.299 1.174 14.085 1.00 0.00 +ATOM 3737 O HOH A 935 28.598 18.687 25.734 1.00 0.00 +ATOM 3738 H1 HOH A 935 28.867 18.056 26.424 1.00 0.00 +ATOM 3739 H2 HOH A 935 29.257 18.624 25.018 1.00 0.00 +ATOM 3740 M HOH A 935 28.720 18.596 25.731 1.00 0.00 +ATOM 3741 O HOH A 936 12.606 16.302 28.492 1.00 0.00 +ATOM 3742 H1 HOH A 936 13.306 16.653 28.300 1.00 0.00 +ATOM 3743 H2 HOH A 936 12.579 15.229 28.345 1.00 0.00 +ATOM 3744 M HOH A 936 12.695 16.207 28.447 1.00 0.00 +ATOM 3745 O HOH A 937 20.626 3.174 2.753 1.00 0.00 +ATOM 3746 H1 HOH A 937 19.983 3.736 2.291 1.00 0.00 +ATOM 3747 H2 HOH A 937 20.763 3.507 3.676 1.00 0.00 +ATOM 3748 M HOH A 937 20.559 3.292 2.814 1.00 0.00 +ATOM 3749 O HOH A 938 1.853 29.358 22.988 1.00 0.00 +ATOM 3750 H1 HOH A 938 1.677 29.285 22.077 1.00 0.00 +ATOM 3751 H2 HOH A 938 1.497 28.615 23.532 1.00 0.00 +ATOM 3752 M HOH A 938 1.783 29.250 22.939 1.00 0.00 +ATOM 3753 O HOH A 939 19.157 5.431 14.627 1.00 0.00 +ATOM 3754 H1 HOH A 939 19.028 6.029 13.814 1.00 0.00 +ATOM 3755 H2 HOH A 939 19.112 4.492 14.594 1.00 0.00 +ATOM 3756 M HOH A 939 19.134 5.386 14.515 1.00 0.00 +ATOM 3757 O HOH A 940 22.869 16.917 14.133 1.00 0.00 +ATOM 3758 H1 HOH A 940 22.150 16.291 14.628 1.00 0.00 +ATOM 3759 H2 HOH A 940 23.144 16.355 13.317 1.00 0.00 +ATOM 3760 M HOH A 940 22.810 16.760 14.091 1.00 0.00 +ATOM 3761 O HOH A 941 12.350 3.563 29.135 1.00 0.00 +ATOM 3762 H1 HOH A 941 11.985 4.238 28.777 1.00 0.00 +ATOM 3763 H2 HOH A 941 11.455 3.271 29.490 1.00 0.00 +ATOM 3764 M HOH A 941 12.184 3.614 29.135 1.00 0.00 +ATOM 3765 O HOH A 942 26.798 14.220 7.020 1.00 0.00 +ATOM 3766 H1 HOH A 942 26.731 14.783 6.297 1.00 0.00 +ATOM 3767 H2 HOH A 942 27.703 13.788 6.929 1.00 0.00 +ATOM 3768 M HOH A 942 26.909 14.237 6.912 1.00 0.00 +ATOM 3769 O HOH A 943 16.510 27.700 18.022 1.00 0.00 +ATOM 3770 H1 HOH A 943 17.334 27.715 17.793 1.00 0.00 +ATOM 3771 H2 HOH A 943 16.345 28.509 18.293 1.00 0.00 +ATOM 3772 M HOH A 943 16.597 27.808 18.027 1.00 0.00 +ATOM 3773 O HOH A 944 25.019 18.113 2.383 1.00 0.00 +ATOM 3774 H1 HOH A 944 25.197 18.986 1.800 1.00 0.00 +ATOM 3775 H2 HOH A 944 25.870 17.715 2.732 1.00 0.00 +ATOM 3776 M HOH A 944 25.155 18.175 2.352 1.00 0.00 +ATOM 3777 O HOH A 945 30.289 0.883 1.645 1.00 0.00 +ATOM 3778 H1 HOH A 945 29.610 1.130 1.000 1.00 0.00 +ATOM 3779 H2 HOH A 945 29.911 -0.002 1.659 1.00 0.00 +ATOM 3780 M HOH A 945 30.150 0.799 1.562 1.00 0.00 +ATOM 3781 O HOH A 946 5.859 25.682 29.524 1.00 0.00 +ATOM 3782 H1 HOH A 946 6.135 26.369 28.933 1.00 0.00 +ATOM 3783 H2 HOH A 946 5.913 26.036 30.426 1.00 0.00 +ATOM 3784 M HOH A 946 5.902 25.819 29.565 1.00 0.00 +ATOM 3785 O HOH A 947 15.900 5.167 17.000 1.00 0.00 +ATOM 3786 H1 HOH A 947 16.587 5.690 17.052 1.00 0.00 +ATOM 3787 H2 HOH A 947 15.234 5.980 17.043 1.00 0.00 +ATOM 3788 M HOH A 947 15.903 5.343 17.012 1.00 0.00 +ATOM 3789 O HOH A 948 23.206 11.348 12.493 1.00 0.00 +ATOM 3790 H1 HOH A 948 24.108 11.720 12.883 1.00 0.00 +ATOM 3791 H2 HOH A 948 22.874 10.817 13.217 1.00 0.00 +ATOM 3792 M HOH A 948 23.282 11.327 12.640 1.00 0.00 +ATOM 3793 O HOH A 949 11.682 28.074 20.484 1.00 0.00 +ATOM 3794 H1 HOH A 949 12.440 27.541 20.152 1.00 0.00 +ATOM 3795 H2 HOH A 949 12.007 28.955 20.567 1.00 0.00 +ATOM 3796 M HOH A 949 11.825 28.120 20.451 1.00 0.00 +ATOM 3797 O HOH A 950 27.041 13.202 28.351 1.00 0.00 +ATOM 3798 H1 HOH A 950 27.165 12.526 27.667 1.00 0.00 +ATOM 3799 H2 HOH A 950 26.125 13.025 28.640 1.00 0.00 +ATOM 3800 M HOH A 950 26.937 13.089 28.299 1.00 0.00 +ATOM 3801 O HOH A 951 22.136 24.492 3.173 1.00 0.00 +ATOM 3802 H1 HOH A 951 22.782 23.750 2.797 1.00 0.00 +ATOM 3803 H2 HOH A 951 22.577 24.734 4.107 1.00 0.00 +ATOM 3804 M HOH A 951 22.279 24.426 3.247 1.00 0.00 +ATOM 3805 O HOH A 952 7.875 2.324 6.426 1.00 0.00 +ATOM 3806 H1 HOH A 952 8.501 1.940 6.976 1.00 0.00 +ATOM 3807 H2 HOH A 952 8.369 3.005 6.208 1.00 0.00 +ATOM 3808 M HOH A 952 8.023 2.363 6.470 1.00 0.00 +ATOM 3809 O HOH A 953 26.111 2.975 14.334 1.00 0.00 +ATOM 3810 H1 HOH A 953 25.623 2.812 13.486 1.00 0.00 +ATOM 3811 H2 HOH A 953 26.930 2.611 13.976 1.00 0.00 +ATOM 3812 M HOH A 953 26.155 2.905 14.175 1.00 0.00 +ATOM 3813 O HOH A 954 15.891 31.185 27.025 1.00 0.00 +ATOM 3814 H1 HOH A 954 16.682 30.728 26.597 1.00 0.00 +ATOM 3815 H2 HOH A 954 16.183 30.993 27.884 1.00 0.00 +ATOM 3816 M HOH A 954 16.034 31.099 27.082 1.00 0.00 +ATOM 3817 O HOH A 955 16.633 6.272 31.192 1.00 0.00 +ATOM 3818 H1 HOH A 955 15.977 6.621 30.552 1.00 0.00 +ATOM 3819 H2 HOH A 955 17.176 7.032 31.276 1.00 0.00 +ATOM 3820 M HOH A 955 16.618 6.418 31.119 1.00 0.00 +ATOM 3821 O HOH A 956 29.174 1.046 6.568 1.00 0.00 +ATOM 3822 H1 HOH A 956 28.642 0.305 5.965 1.00 0.00 +ATOM 3823 H2 HOH A 956 28.368 1.152 7.195 1.00 0.00 +ATOM 3824 M HOH A 956 28.997 0.962 6.571 1.00 0.00 +ATOM 3825 O HOH A 957 2.270 5.544 15.346 1.00 0.00 +ATOM 3826 H1 HOH A 957 2.478 6.613 15.156 1.00 0.00 +ATOM 3827 H2 HOH A 957 2.101 5.237 14.493 1.00 0.00 +ATOM 3828 M HOH A 957 2.275 5.645 15.208 1.00 0.00 +ATOM 3829 O HOH A 958 22.611 1.263 6.193 1.00 0.00 +ATOM 3830 H1 HOH A 958 21.694 1.379 6.010 1.00 0.00 +ATOM 3831 H2 HOH A 958 22.794 0.617 5.425 1.00 0.00 +ATOM 3832 M HOH A 958 22.514 1.193 6.068 1.00 0.00 +ATOM 3833 O HOH A 959 6.953 19.819 7.852 1.00 0.00 +ATOM 3834 H1 HOH A 959 6.900 18.814 7.486 1.00 0.00 +ATOM 3835 H2 HOH A 959 6.470 20.399 7.091 1.00 0.00 +ATOM 3836 M HOH A 959 6.882 19.763 7.703 1.00 0.00 +ATOM 3837 O HOH A 960 4.812 25.913 12.623 1.00 0.00 +ATOM 3838 H1 HOH A 960 4.776 26.829 12.569 1.00 0.00 +ATOM 3839 H2 HOH A 960 4.910 25.641 13.515 1.00 0.00 +ATOM 3840 M HOH A 960 4.820 25.998 12.734 1.00 0.00 +ATOM 3841 O HOH A 961 17.595 5.212 5.325 1.00 0.00 +ATOM 3842 H1 HOH A 961 18.227 4.709 4.937 1.00 0.00 +ATOM 3843 H2 HOH A 961 17.344 6.124 4.731 1.00 0.00 +ATOM 3844 M HOH A 961 17.645 5.266 5.195 1.00 0.00 +ATOM 3845 O HOH A 962 8.823 13.681 26.795 1.00 0.00 +ATOM 3846 H1 HOH A 962 9.360 12.899 27.219 1.00 0.00 +ATOM 3847 H2 HOH A 962 8.638 14.146 27.602 1.00 0.00 +ATOM 3848 M HOH A 962 8.869 13.639 26.958 1.00 0.00 +ATOM 3849 O HOH A 963 22.703 10.117 8.838 1.00 0.00 +ATOM 3850 H1 HOH A 963 22.354 11.094 8.839 1.00 0.00 +ATOM 3851 H2 HOH A 963 23.757 10.301 8.740 1.00 0.00 +ATOM 3852 M HOH A 963 22.796 10.270 8.825 1.00 0.00 +ATOM 3853 O HOH A 964 10.006 1.899 29.652 1.00 0.00 +ATOM 3854 H1 HOH A 964 10.337 0.899 29.450 1.00 0.00 +ATOM 3855 H2 HOH A 964 9.633 1.742 30.624 1.00 0.00 +ATOM 3856 M HOH A 964 10.000 1.746 29.754 1.00 0.00 +ATOM 3857 O HOH A 965 13.539 25.969 23.767 1.00 0.00 +ATOM 3858 H1 HOH A 965 13.737 26.648 24.317 1.00 0.00 +ATOM 3859 H2 HOH A 965 14.258 25.577 23.383 1.00 0.00 +ATOM 3860 M HOH A 965 13.660 26.007 23.789 1.00 0.00 +ATOM 3861 O HOH A 966 1.328 18.111 25.996 1.00 0.00 +ATOM 3862 H1 HOH A 966 2.103 18.062 26.750 1.00 0.00 +ATOM 3863 H2 HOH A 966 0.587 17.419 26.129 1.00 0.00 +ATOM 3864 M HOH A 966 1.332 18.013 26.113 1.00 0.00 +ATOM 3865 O HOH A 967 23.205 28.965 15.706 1.00 0.00 +ATOM 3866 H1 HOH A 967 23.919 29.647 15.463 1.00 0.00 +ATOM 3867 H2 HOH A 967 22.566 29.154 15.150 1.00 0.00 +ATOM 3868 M HOH A 967 23.215 29.080 15.601 1.00 0.00 +ATOM 3869 O HOH A 968 30.285 17.193 4.577 1.00 0.00 +ATOM 3870 H1 HOH A 968 31.159 17.695 4.711 1.00 0.00 +ATOM 3871 H2 HOH A 968 29.541 17.620 4.355 1.00 0.00 +ATOM 3872 M HOH A 968 30.302 17.316 4.565 1.00 0.00 +ATOM 3873 O HOH A 969 19.389 3.256 11.063 1.00 0.00 +ATOM 3874 H1 HOH A 969 19.311 2.469 10.542 1.00 0.00 +ATOM 3875 H2 HOH A 969 19.196 4.156 10.585 1.00 0.00 +ATOM 3876 M HOH A 969 19.353 3.271 10.932 1.00 0.00 +ATOM 3877 O HOH A 970 20.923 12.951 25.752 1.00 0.00 +ATOM 3878 H1 HOH A 970 19.920 13.230 25.723 1.00 0.00 +ATOM 3879 H2 HOH A 970 20.873 12.167 26.337 1.00 0.00 +ATOM 3880 M HOH A 970 20.784 12.884 25.826 1.00 0.00 +ATOM 3881 O HOH A 971 20.461 4.094 5.257 1.00 0.00 +ATOM 3882 H1 HOH A 971 20.052 3.743 6.143 1.00 0.00 +ATOM 3883 H2 HOH A 971 21.484 3.798 5.275 1.00 0.00 +ATOM 3884 M HOH A 971 20.542 4.009 5.376 1.00 0.00 +ATOM 3885 O HOH A 972 21.600 21.481 0.165 1.00 0.00 +ATOM 3886 H1 HOH A 972 21.941 20.989 -0.552 1.00 0.00 +ATOM 3887 H2 HOH A 972 21.594 20.828 0.895 1.00 0.00 +ATOM 3888 M HOH A 972 21.644 21.330 0.167 1.00 0.00 +ATOM 3889 O HOH A 973 25.501 3.410 5.705 1.00 0.00 +ATOM 3890 H1 HOH A 973 26.027 2.834 5.276 1.00 0.00 +ATOM 3891 H2 HOH A 973 24.782 3.008 6.088 1.00 0.00 +ATOM 3892 M HOH A 973 25.475 3.281 5.699 1.00 0.00 +ATOM 3893 O HOH A 974 15.077 8.451 6.761 1.00 0.00 +ATOM 3894 H1 HOH A 974 14.237 7.924 6.557 1.00 0.00 +ATOM 3895 H2 HOH A 974 15.796 8.052 6.461 1.00 0.00 +ATOM 3896 M HOH A 974 15.061 8.329 6.694 1.00 0.00 +ATOM 3897 O HOH A 975 30.554 6.466 20.899 1.00 0.00 +ATOM 3898 H1 HOH A 975 30.372 5.589 21.303 1.00 0.00 +ATOM 3899 H2 HOH A 975 30.513 6.560 19.896 1.00 0.00 +ATOM 3900 M HOH A 975 30.525 6.363 20.820 1.00 0.00 +ATOM 3901 O HOH A 976 21.465 22.292 24.848 1.00 0.00 +ATOM 3902 H1 HOH A 976 22.126 22.718 24.255 1.00 0.00 +ATOM 3903 H2 HOH A 976 20.627 22.715 24.501 1.00 0.00 +ATOM 3904 M HOH A 976 21.442 22.404 24.724 1.00 0.00 +ATOM 3905 O HOH A 977 11.665 2.398 15.164 1.00 0.00 +ATOM 3906 H1 HOH A 977 11.284 2.717 14.319 1.00 0.00 +ATOM 3907 H2 HOH A 977 12.130 1.661 15.166 1.00 0.00 +ATOM 3908 M HOH A 977 11.676 2.343 15.053 1.00 0.00 +ATOM 3909 O HOH A 978 12.122 30.588 15.384 1.00 0.00 +ATOM 3910 H1 HOH A 978 11.250 30.764 15.521 1.00 0.00 +ATOM 3911 H2 HOH A 978 12.313 30.412 14.383 1.00 0.00 +ATOM 3912 M HOH A 978 12.032 30.588 15.270 1.00 0.00 +ATOM 3913 O HOH A 979 16.635 20.971 28.905 1.00 0.00 +ATOM 3914 H1 HOH A 979 15.877 21.161 28.335 1.00 0.00 +ATOM 3915 H2 HOH A 979 16.970 20.256 28.524 1.00 0.00 +ATOM 3916 M HOH A 979 16.579 20.902 28.780 1.00 0.00 +ATOM 3917 O HOH A 980 5.174 22.200 2.324 1.00 0.00 +ATOM 3918 H1 HOH A 980 5.392 22.147 3.329 1.00 0.00 +ATOM 3919 H2 HOH A 980 4.431 22.925 2.179 1.00 0.00 +ATOM 3920 M HOH A 980 5.105 22.288 2.438 1.00 0.00 +ATOM 3921 O HOH A 981 23.969 4.821 11.712 1.00 0.00 +ATOM 3922 H1 HOH A 981 24.412 5.670 12.137 1.00 0.00 +ATOM 3923 H2 HOH A 981 23.025 4.897 11.623 1.00 0.00 +ATOM 3924 M HOH A 981 23.903 4.943 11.756 1.00 0.00 +ATOM 3925 O HOH A 982 16.084 6.712 28.121 1.00 0.00 +ATOM 3926 H1 HOH A 982 15.826 7.464 27.811 1.00 0.00 +ATOM 3927 H2 HOH A 982 15.760 6.120 27.356 1.00 0.00 +ATOM 3928 M HOH A 982 16.007 6.733 27.980 1.00 0.00 +ATOM 3929 O HOH A 983 30.642 18.868 10.432 1.00 0.00 +ATOM 3930 H1 HOH A 983 29.594 19.184 10.722 1.00 0.00 +ATOM 3931 H2 HOH A 983 31.139 19.043 11.165 1.00 0.00 +ATOM 3932 M HOH A 983 30.569 18.933 10.567 1.00 0.00 +ATOM 3933 O HOH A 984 28.606 5.050 8.834 1.00 0.00 +ATOM 3934 H1 HOH A 984 28.021 5.757 8.598 1.00 0.00 +ATOM 3935 H2 HOH A 984 28.145 4.787 9.599 1.00 0.00 +ATOM 3936 M HOH A 984 28.468 5.108 8.904 1.00 0.00 +ATOM 3937 O HOH A 985 10.445 27.327 13.589 1.00 0.00 +ATOM 3938 H1 HOH A 985 9.933 26.333 13.674 1.00 0.00 +ATOM 3939 H2 HOH A 985 11.304 27.111 13.239 1.00 0.00 +ATOM 3940 M HOH A 985 10.491 27.168 13.554 1.00 0.00 +ATOM 3941 O HOH A 986 18.157 18.795 4.716 1.00 0.00 +ATOM 3942 H1 HOH A 986 18.713 19.356 4.306 1.00 0.00 +ATOM 3943 H2 HOH A 986 18.734 18.028 4.986 1.00 0.00 +ATOM 3944 M HOH A 986 18.307 18.768 4.698 1.00 0.00 +ATOM 3945 O HOH A 987 12.712 26.567 28.376 1.00 0.00 +ATOM 3946 H1 HOH A 987 12.354 26.345 27.542 1.00 0.00 +ATOM 3947 H2 HOH A 987 12.055 26.634 28.949 1.00 0.00 +ATOM 3948 M HOH A 987 12.578 26.546 28.342 1.00 0.00 +ATOM 3949 O HOH A 988 19.852 21.230 5.037 1.00 0.00 +ATOM 3950 H1 HOH A 988 20.365 21.649 5.843 1.00 0.00 +ATOM 3951 H2 HOH A 988 19.526 21.852 4.663 1.00 0.00 +ATOM 3952 M HOH A 988 19.876 21.368 5.094 1.00 0.00 +ATOM 3953 O HOH A 989 24.444 15.603 17.596 1.00 0.00 +ATOM 3954 H1 HOH A 989 24.626 16.047 16.764 1.00 0.00 +ATOM 3955 H2 HOH A 989 23.446 15.391 17.852 1.00 0.00 +ATOM 3956 M HOH A 989 24.336 15.634 17.520 1.00 0.00 +ATOM 3957 O HOH A 990 3.839 8.325 26.177 1.00 0.00 +ATOM 3958 H1 HOH A 990 3.014 8.788 26.201 1.00 0.00 +ATOM 3959 H2 HOH A 990 3.793 7.481 26.707 1.00 0.00 +ATOM 3960 M HOH A 990 3.724 8.275 26.250 1.00 0.00 +ATOM 3961 O HOH A 991 23.762 16.235 0.687 1.00 0.00 +ATOM 3962 H1 HOH A 991 23.760 16.916 -0.073 1.00 0.00 +ATOM 3963 H2 HOH A 991 24.184 16.702 1.423 1.00 0.00 +ATOM 3964 M HOH A 991 23.817 16.387 0.684 1.00 0.00 +ATOM 3965 O HOH A 992 26.327 5.961 5.665 1.00 0.00 +ATOM 3966 H1 HOH A 992 27.186 5.844 5.062 1.00 0.00 +ATOM 3967 H2 HOH A 992 26.210 4.926 5.951 1.00 0.00 +ATOM 3968 M HOH A 992 26.425 5.809 5.623 1.00 0.00 +ATOM 3969 O HOH A 993 22.267 4.367 0.876 1.00 0.00 +ATOM 3970 H1 HOH A 993 23.201 4.351 1.148 1.00 0.00 +ATOM 3971 H2 HOH A 993 21.548 3.773 1.556 1.00 0.00 +ATOM 3972 M HOH A 993 22.295 4.286 1.002 1.00 0.00 +ATOM 3973 O HOH A 994 26.556 2.206 24.712 1.00 0.00 +ATOM 3974 H1 HOH A 994 26.689 1.326 24.696 1.00 0.00 +ATOM 3975 H2 HOH A 994 26.040 2.457 23.810 1.00 0.00 +ATOM 3976 M HOH A 994 26.505 2.123 24.591 1.00 0.00 +ATOM 3977 O HOH A 995 6.406 11.672 29.441 1.00 0.00 +ATOM 3978 H1 HOH A 995 5.706 11.120 29.610 1.00 0.00 +ATOM 3979 H2 HOH A 995 6.128 12.287 28.665 1.00 0.00 +ATOM 3980 M HOH A 995 6.277 11.680 29.361 1.00 0.00 +ATOM 3981 O HOH A 996 17.120 0.281 8.132 1.00 0.00 +ATOM 3982 H1 HOH A 996 16.575 0.996 8.580 1.00 0.00 +ATOM 3983 H2 HOH A 996 16.849 0.230 7.252 1.00 0.00 +ATOM 3984 M HOH A 996 17.012 0.368 8.075 1.00 0.00 +ATOM 3985 O HOH A 997 13.549 2.167 10.481 1.00 0.00 +ATOM 3986 H1 HOH A 997 13.372 2.629 9.653 1.00 0.00 +ATOM 3987 H2 HOH A 997 14.180 1.436 10.629 1.00 0.00 +ATOM 3988 M HOH A 997 13.609 2.132 10.391 1.00 0.00 +ATOM 3989 O HOH A 998 10.883 1.769 10.824 1.00 0.00 +ATOM 3990 H1 HOH A 998 10.491 0.890 10.650 1.00 0.00 +ATOM 3991 H2 HOH A 998 11.814 1.804 10.568 1.00 0.00 +ATOM 3992 M HOH A 998 10.954 1.658 10.767 1.00 0.00 +ATOM 3993 O HOH A 999 18.708 22.685 20.797 1.00 0.00 +ATOM 3994 H1 HOH A 999 19.390 22.951 20.170 1.00 0.00 +ATOM 3995 H2 HOH A 999 18.791 23.077 21.630 1.00 0.00 +ATOM 3996 M HOH A 999 18.809 22.772 20.824 1.00 0.00 +ATOM 3997 O HOH A 1000 15.827 5.753 2.703 1.00 0.00 +ATOM 3998 H1 HOH A 1000 16.771 5.449 2.565 1.00 0.00 +ATOM 3999 H2 HOH A 1000 15.526 6.204 1.846 1.00 0.00 +ATOM 4000 M HOH A 1000 15.912 5.772 2.572 1.00 0.00 +TER 4001 HOH A 1000 +ENDMDL +END diff --git a/test/files/rpmd_files/qtip4pf.xml b/test/files/rpmd_files/qtip4pf.xml new file mode 100755 index 000000000..38db9e1fb --- /dev/null +++ b/test/files/rpmd_files/qtip4pf.xml @@ -0,0 +1,33 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/test/files/rpmd_files/trajectory.pdb b/test/files/rpmd_files/trajectory.pdb new file mode 100644 index 000000000..e69de29bb diff --git a/test/test_rpmd.py b/test/test_rpmd.py new file mode 100644 index 000000000..e2b31bc55 --- /dev/null +++ b/test/test_rpmd.py @@ -0,0 +1,49 @@ +from __init__ import ForceBalanceTestCase +import unittest +import forcebalance +import os, re, shutil, sys +import numpy as np +from subprocess import call +from collections import OrderedDict +from forcebalance.openmmio import OpenMM + +class TestRPMD(ForceBalanceTestCase): + + """ RPMD unit test that runs a short RPMD simulation + and compares calculated potential energies from + MD with postprocessed potential energies as an + internal consistency check. + """ + + def setUp(self): + self.logger.debug('\nBuilding OpenMM engine...\n') + os.chdir(os.path.join('test','files','rpmd_files')) + openmm = False + try: + import simtk.openmm + openmm = True + except: logger.warn("OpenMM cannot be imported. Make sure it's installed!") + print os.getcwd() + + if openmm: + self.ommEngine = OpenMM(ffxml='qtip4pf.xml', coords='liquid.pdb', pbc=True, platname='CUDA', precision='double') + + def test_rpmd_simulation(self): + self.logger.debug('\nRunning MD...\n') + if not os.path.exists('temp'): os.mkdir('temp') + os.chdir('temp') + # We're in the temp directory so need to copy the force field file here. + shutil.copy2('../qtip4pf.xml','./qtip4pf.xml') + self.addCleanup(os.system, 'cd .. ; rm -rf temp') + + MD_data = self.ommEngine.molecular_dynamics(nsteps=1000, nsave=100, timestep=0.5, temperature=300, pressure=1.0, verbose=False, save_traj=True, rpmd_opts=['32','9']) + # Line below performs same MD run, but using verbose option + #MD_data = self.ommEngine.molecular_dynamics(nsteps=1000, nsave=100, timestep=0.5, temperature=300, pressure=1.0, verbose=True, save_traj=True, rpmd_opts=['32','9']) + postprocess_potentials = self.ommEngine.evaluate_(traj=self.ommEngine.xyz_rpmd, dipole=True) + self.assertEqual(MD_data['Dips'].all(), postprocess_potentials['Dipole'].all()) + self.assertEqual(MD_data['Potentials'].all(), postprocess_potentials['Energy'].all()) + +suite = unittest.TestLoader().loadTestsFromTestCase(TestRPMD) +unittest.TextTestRunner().run(suite) +#if __name__ == '__main__': +# unittest.main()