diff --git a/examples/latte_interface/bomd/input.in b/examples/latte_interface/bomd/input.in index c31fc35..ee3bbc8 100644 --- a/examples/latte_interface/bomd/input.in +++ b/examples/latte_interface/bomd/input.in @@ -7,14 +7,14 @@ Threshold= 1.0E-7 #CoordsFile= coords_2955.pdb CoordsFile= coords_100.pdb #CoordsFile= water_128.xyz -GraphThreshold= 0.01 +GraphThreshold= 0.0001 MaxDeg= 500 #Max graph degree Rcut= 3.0 #Radius cutoff PartitionType= Metis #PartitionType= Regular #PartitionType= MinCut -NumParts= 1 -SCFTol= 1.0E-4 +NumParts= 4 +SCFTol= 1.0E-7 Overlap= True ElectronicTemperature= 1000 MuCalculationType= #FromParts, Dynamical, None diff --git a/examples/latte_interface/bomd/main.py b/examples/latte_interface/bomd/main.py index 3406ec2..2ef3a1e 100644 --- a/examples/latte_interface/bomd/main.py +++ b/examples/latte_interface/bomd/main.py @@ -12,10 +12,13 @@ import torch import numpy as np import gc +from copy import deepcopy torch.set_default_dtype(torch.float64) from sedacs.driver.init import init, available_device +from sedacs.graph_partition import get_coreHaloIndices, graph_partition +from sedacs.driver.graph_kernel_byparts import get_kernel_byParts, apply_kernel_byParts, rankN_update_byParts from sedacs.driver.graph_adaptive_scf import get_adaptiveSCFDM from sedacs.driver.graph_adaptive_sp_energy_forces import get_adaptive_sp_energy_forces from sedacs.file_io import read_latte_tbparams @@ -61,6 +64,8 @@ def main(args): Temperature = args.temp # If we want to run shadow md shadow_md = args.shadow_md + # If we want to use kernel + use_kernel = args.use_kernel # Initialize periodic table pt = PeriodicTable() # Get the atomic symbols for each atom in the system @@ -72,6 +77,7 @@ def main(args): # Get the Hubbard U values for each atom in the system Hubbard_U = [latte_tbparams[symbol]["HubbardU"] for symbol in sy.symbols] Hubbard_U = np.array(Hubbard_U)[sy.types] + sy.hubbard_u = Hubbard_U # Get the atomic masses for each atom in the system Mnuc = [pt.mass[pt.get_atomic_number(symbol)] for symbol in sy.symbols] Mnuc = np.array(Mnuc)[sy.types] @@ -84,15 +90,15 @@ def main(args): ) # Read the coordinates as tensors coords = torch.tensor(sy.coords) - # Perform a graph-adaptive calculation of the charges with SCF cycles - graphDH, sy.charges, mu, parts, subSysOnRank = get_adaptiveSCFDM( + graphDH, sy.charges, mu, parts, partsCoreHalo, subSysOnRank = get_adaptiveSCFDM( sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu ) + #breakpoint() # Perform a single-point graph-adaptive calculation of the energy and forces - graphDH, charges, EPOT, FTOT, mu, parts, subSysOnRank = ( + graphDH, charges, EPOT, FTOT, mu, parts, partsCoreHalo, subSysOnRank = ( get_adaptive_sp_energy_forces( - sdc, eng, comm, rank, numranks, sy, hindex, graphDH, mu + sdc, eng, comm, rank, numranks, sy, parts, partsCoreHalo, hindex, graphDH, mu ) ) # Convert the charges to a tensor @@ -134,6 +140,7 @@ def main(args): # Record unwrapped coordsinates unwrap_coords = coords.clone().detach().double() + renew = 0 # MAIN MD LOOP {dR2(0)/dt2: V(0)->V(1/2); dn2(0)/dt2: n(0)->n(1); V(1/2): R(0)->R(1); dR2(1)/dt2: V(1/2)->V(1)} for MD_step in range(MD_Iter): # Calculate kinetic energy from particle velocities @@ -154,7 +161,7 @@ def main(args): # Here we record the time, temperature, and charges. Note that the last term, q, would be constant if not solving exact charges during MD with torch.no_grad(): Energy_dat.write( - f"{Time/1000:<16.8f} {ETOT:<16.16f} {Temperature:<16.8f} {EKIN.item():<16.16f} {EPOT.item():<16.16f}\n" + f"{Time/1000:<16.8f} {ETOT:<16.16f} {Temperature:<16.8f} {EKIN.item():<16.16f} {EPOT.item():<16.16f} {torch.sum(q).item():<16.16f} {torch.sum(n_0).item():<16.16f} {mu:<16.16f}\n" ) # Here we dump the MD trajectory @@ -173,12 +180,50 @@ def main(args): comm.Allreduce(coords, coords_sum, op=MPI.SUM) coords = coords_sum / numranks + # Caculate the residual between q[n] and n + Res = q - n_0 # Note that n_0 is n from the previous step + # if use_kernel: + if use_kernel: + if MD_step == 0 or renew == 1: + get_kernel_byParts(sdc, rank, numranks, parts, partsCoreHalo, sy, mu) + syk = deepcopy(sy) + syk.subSy_list = deepcopy(sy.subSy_list) + for i, subSy in enumerate(syk.subSy_list): + subSy.ker = deepcopy(sy.subSy_list[i].ker) + partsk = deepcopy(parts) + partsCoreHalok = deepcopy(partsCoreHalo) + #breakpoint() + #KK0 = torch.tensor(sy.subSy_list[0].ker) + #KK0 = torch.tensor(collect_kernel_byParts( + # q, n_0, sdc, rank, numranks, comm, parts, partsCoreHalo, sy + #)) + #dn2dt2 = -torch.matmul(KK0, Res) + dn2dt2 = 0 + # ker = sy.subSy_list[0].ker + #else: + # sy.subSy_list[0].ker = ker + renew = 0 + if MD_step > 0: + for i, subSy in enumerate(sy.subSy_list): + subSy.ker = deepcopy(syk.subSy_list[i].ker) + dn2dt2 = -rankN_update_byParts( + q, n_0, 6, sdc, rank, numranks, comm, parts, partsCoreHalo, sy, mu=mu + ) + #dn2dt2 = -rankN_update_byParts( + # q, n_0, 6, sdc, eng, rank, numranks, comm, partsk, partsCoreHalok, syk, hindex, mu=mu + # ) + #dn2dt2 = -torch.tensor(apply_kernel_byParts( + # q, n_0, sdc, rank, numranks, comm, partsk, syk + #)) + #breakpoint() + else: + dn2dt2 = 0.8 * Res # Propagating charge vector n for a better initial guess # Or Propagating charge vector for shadow MD n = ( 2 * n_0 - n_1 - + 0.8 * kappa * (q - n_0) + + kappa * dn2dt2 + alpha * ( C0 * n_0 @@ -210,27 +255,46 @@ def main(args): # Update sy.coords in the system object sy.coords = coords.numpy() # Update neighbor list - nl, nlTrX, nlTrY, nlTrZ = build_nlist( - sy.coords, - sy.latticeVectors, - sdc.rcut, - api="old", - rank=rank, - numranks=numranks, - verb=False, - ) - comm.Barrier() + #nl, nlTrX, nlTrY, nlTrZ = build_nlist( + # sy.coords, + # sy.latticeVectors, + # sdc.rcut, + # api="old", + # rank=rank, + # numranks=numranks, + # verb=False, + #) + #comm.Barrier() # Create initial graph based on distances - if rank == 0: - graphNL = get_initial_graph(sy.coords, nl, sdc.rcut, sdc.maxDeg) - graphNL = comm.bcast(graphNL, root=0) + #if rank == 0: + # graphNL = get_initial_graph(sy.coords, nl, sdc.rcut, sdc.maxDeg) + #graphNL = comm.bcast(graphNL, root=0) if not shadow_md: # Perform a graph-adaptive calculation of the charges with SCF cycles graphDH, sy.charges, mu, parts, subSysOnRank = get_adaptiveSCFDM( - sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu + sdc, eng, comm, rank, numranks, sy, hindex, graphDH, mu ) + #else: + # graphDH = graphNL + + if MD_step % 100 == 99: + # Partition the graph + #parts = graph_partition( + # sdc, eng, graphDH, sdc.partitionType, sdc.nparts, sy.coords, True + #) + + renew = 1 + + njumps = 1 + partsCoreHalo = [] + numCores = [] + for i in range(sdc.nparts): + coreHalo, nc, nh = get_coreHaloIndices(parts[i], graphDH, njumps) + partsCoreHalo.append(coreHalo) + numCores.append(nc) + print("MD_step, core,halo size:", MD_step, i, "=", nc, nh) # Perform a single-point graph-adaptive calculation of the energy and forces - graphDH, sy.charges, EPOT, FTOT, mu, parts, subSysOnRank = ( + graphDH, sy.charges, EPOT, FTOT, mu, parts, partsCoreHalo, subSysOnRank = ( get_adaptive_sp_energy_forces( sdc, eng, @@ -238,6 +302,8 @@ def main(args): rank, numranks, sy, + parts, + partsCoreHalo, hindex, graphDH, mu, @@ -245,15 +311,18 @@ def main(args): ) ) q = torch.tensor(sy.charges) + # Constant shift in charges to maintain exact charge neutrality + #q = q - (torch.sum(q)/len(q)) # Convert the energy and forces to tensors EPOT = torch.tensor(EPOT) FTOT = torch.tensor(FTOT) # dR2(1)/dt2: V(1/2)->V(1) V = V + 0.5 * dt * F2V * FTOT / Mnuc.unsqueeze(1) - - MD_xyz.close() - Energy_dat.close() + + if rank == 0: + MD_xyz.close() + Energy_dat.close() if __name__ == "__main__": @@ -272,7 +341,7 @@ def main(args): default="input.in", ) parser.add_argument( - "--md_iter", type=int, default=100000, help="Number of timesteps" + "--md_iter", type=int, default=10000, help="Number of timesteps" ) parser.add_argument("--dt", type=float, default=0.5, help="Timestep size (fs)") parser.add_argument( @@ -287,6 +356,12 @@ def main(args): default=1, help="Set to 1/0 to enable/disable shadow MD", ) + parser.add_argument( + "--use_kernel", + type=int, + default=1, + help="Set to 1/0 to enable/disable kernel calculation", + ) args = parser.parse_args() if args.use_torch: args.device = available_device() diff --git a/examples/latte_interface/bomd/water_128.xyz b/examples/latte_interface/bomd/water_128.xyz deleted file mode 100644 index ddf850a..0000000 --- a/examples/latte_interface/bomd/water_128.xyz +++ /dev/null @@ -1,386 +0,0 @@ -384 -Lattice="15.66 0.0 0.0 0.0 15.66 0.0 0.0 0.0 15.66" -H 1.4821741580963135 14.427353858947754 2.953700065612793 -O 1.6885966062545776 15.210265159606934 2.3970494270324707 -H 2.3674094676971436 14.887577056884766 1.7750413417816162 -H 1.725602626800537 1.2087194919586182 10.28447151184082 -O 1.457163691520691 0.2813889980316162 10.563945770263672 -H 1.375484585762024 0.24449187517166138 11.546887397766113 -H 12.558568954467773 14.682812690734863 9.085963249206543 -O 13.374778747558594 15.202472686767578 8.868748664855957 -H 14.192708969116211 14.738236427307129 9.219833374023438 -H 6.220971584320068 10.90986442565918 3.922910690307617 -O 5.395566463470459 11.367801666259766 3.851719856262207 -H 5.097456455230713 11.388015747070312 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11.36072826385498 12.707429885864258 -H 7.020813941955566 7.331269264221191 1.747533917427063 -O 7.554996013641357 8.1338529586792 1.842114806175232 -H 7.4181599617004395 8.49007797241211 2.763763666152954 -H 11.144770622253418 5.892538547515869 8.100217819213867 -O 12.011418342590332 6.053420543670654 7.622436046600342 -H 11.807604789733887 6.768427848815918 7.026505947113037 -H 0.804131269454956 13.10036849975586 4.533726215362549 -O 1.1628715991973877 12.663919448852539 3.6855170726776123 -H 1.7346456050872803 11.923086166381836 3.9333012104034424 -H 9.218413352966309 1.9028451442718506 10.826943397521973 -O 8.582201957702637 1.300583004951477 11.322752952575684 -H 9.201321601867676 0.7191085815429688 11.809184074401855 -H 3.442178726196289 14.570088386535645 13.23493766784668 -O 2.64837646484375 14.339696884155273 13.757745742797852 -H 2.056213617324829 15.07002067565918 13.468094825744629 -H 6.184440612792969 8.607916831970215 14.012269973754883 -O 5.613175392150879 8.24959659576416 13.366471290588379 -H 5.421210289001465 8.999065399169922 12.734549522399902 -H 14.156079292297363 10.09754753112793 6.937656879425049 -O 14.381294250488281 10.39493465423584 7.833716869354248 -H 15.031318664550781 11.204416275024414 7.830630302429199 -H 9.186308860778809 5.373661041259766 9.201058387756348 -O 9.884927749633789 4.853215217590332 8.791373252868652 -H 9.495500564575195 4.389050006866455 7.994511127471924 -H 7.909711837768555 0.8771836757659912 10.073674201965332 -O 7.3992815017700195 0.40500327944755554 9.375271797180176 -H 8.047890663146973 0.01646227203309536 8.824193954467773 -H 4.144155025482178 7.798429012298584 11.0037202835083 -O 3.6634180545806885 7.110377311706543 10.5337553024292 -H 3.0318245887756348 7.595344543457031 9.977286338806152 -H 11.543298721313477 12.845231056213379 9.526606559753418 -O 11.121271133422852 13.702033042907715 9.871810913085938 -H 10.621376991271973 13.381515502929688 10.645342826843262 -H 7.287951469421387 15.405527114868164 1.4838590621948242 -O 8.058247566223145 15.133753776550293 2.1102092266082764 -H 7.733454704284668 15.314888954162598 3.0118229389190674 -H 5.935088634490967 7.812267303466797 7.968081951141357 -O 6.042677879333496 6.951498031616211 8.45356559753418 -H 5.2108025550842285 6.850614070892334 8.959635734558105 -H 15.26892375946045 9.244001388549805 8.84305191040039 -O 0.033080607652664185 8.36771297454834 9.159706115722656 -H 0.16065479815006256 8.65696907043457 10.071883201599121 -H 15.44448471069336 7.283434867858887 2.2880680561065674 -O 0.4308568835258484 7.290805816650391 2.960726737976074 -H 0.8542476892471313 6.4178080558776855 2.8072118759155273 -H 6.653284549713135 3.0818610191345215 2.4921748638153076 -O 7.361125946044922 3.674710988998413 2.2265164852142334 -H 7.656304359436035 3.247504234313965 1.4033161401748657 -H 13.179733276367188 15.35033893585205 1.7865592241287231 -O 13.136012077331543 0.4361955523490906 2.404041290283203 -H 13.092921257019043 15.597688674926758 3.281696081161499 -H 3.2176342010498047 10.340422630310059 5.482553958892822 -O 2.859381914138794 10.761625289916992 4.600158214569092 -H 3.671846389770508 10.996495246887207 4.227005958557129 -H 9.0103178024292 14.254643440246582 7.299729824066162 -O 9.379074096679688 15.032605171203613 7.842066287994385 -H 9.993480682373047 14.663202285766602 8.487648963928223 -H 1.057732105255127 10.423288345336914 0.49331533908843994 -O 0.2989242374897003 10.900001525878906 0.0640338882803917 -H 15.468161582946777 10.141322135925293 15.32434368133545 -H 0.5501918792724609 13.092039108276367 7.281371593475342 -O 0.34184548258781433 12.450984001159668 7.994649887084961 -H 0.06924410164356232 13.057560920715332 8.765048027038574 -H 9.83470630645752 4.528668403625488 3.769052028656006 -O 9.009892463684082 4.8917107582092285 4.168781280517578 -H 8.33976936340332 4.487730026245117 3.5564870834350586 diff --git a/examples/latte_interface/scf_energy_forces/input.in b/examples/latte_interface/scf_energy_forces/input.in index ed6f495..510820f 100644 --- a/examples/latte_interface/scf_energy_forces/input.in +++ b/examples/latte_interface/scf_energy_forces/input.in @@ -14,7 +14,7 @@ PartitionType= Metis #PartitionType= Regular #PartitionType= MinCut NumParts= 1 -SCFTol= 1.0E-6 +SCFTol= 1.0E-12 Overlap= True ElectronicTemperature= 1000 MuCalculationType= #FromParts, Dynamical, None diff --git a/examples/latte_interface/scf_energy_forces/main.py b/examples/latte_interface/scf_energy_forces/main.py index 8aa7460..16a39ab 100644 --- a/examples/latte_interface/scf_energy_forces/main.py +++ b/examples/latte_interface/scf_energy_forces/main.py @@ -15,6 +15,7 @@ from sedacs.driver.graph_adaptive_scf import get_adaptiveSCFDM from sedacs.driver.graph_adaptive_sp_energy_forces import get_adaptive_sp_energy_forces from sedacs.driver.init import get_args, init +from sedacs.file_io import read_latte_tbparams from sedacs.charges import get_charges import sedacs.globals as gl @@ -33,15 +34,23 @@ sdc.verb = True +# Load the LATTE tight-binding parameters +latte_tbparams = read_latte_tbparams( + "../../../parameters/latte/TBparam/electrons.dat" +) +# Get the Hubbard U values for each atom in the system +Hubbard_U = [latte_tbparams[symbol]["HubbardU"] for symbol in sy.symbols] +Hubbard_U = np.array(Hubbard_U)[sy.types] +sy.hubbard_u = Hubbard_U + # Perform a graph-adaptive calculation of the density matrix through SCF cycles mu = 0.0 -graphDH, sy.charges, mu, parts, subSysOnRank = get_adaptiveSCFDM( +graphDH, sy.charges, mu, parts, partsCoreHalo, subSysOnRank = get_adaptiveSCFDM( sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu ) # Perform a single-point graph-adaptive calculation of the energy and forces -graphDH, sy.charges, energy, forces, mu, parts, subSysOnRank = get_adaptive_sp_energy_forces( - sdc, eng, comm, rank, numranks, sy, hindex, graphDH, mu +graphDH, sy.charges, energy, forces, mu, parts, partsCoreHalo, subSysOnRank = get_adaptive_sp_energy_forces( + sdc, eng, comm, rank, numranks, sy, parts, partsCoreHalo, hindex, graphDH, mu ) - print("total energy:", energy) print("forces:", forces[0]) diff --git a/examples/latte_interface/scf_energy_forces/water_128.xyz b/examples/latte_interface/scf_energy_forces/water_128.xyz deleted file mode 100644 index ddf850a..0000000 --- a/examples/latte_interface/scf_energy_forces/water_128.xyz +++ /dev/null @@ -1,386 +0,0 @@ -384 -Lattice="15.66 0.0 0.0 0.0 15.66 0.0 0.0 0.0 15.66" -H 1.4821741580963135 14.427353858947754 2.953700065612793 -O 1.6885966062545776 15.210265159606934 2.3970494270324707 -H 2.3674094676971436 14.887577056884766 1.7750413417816162 -H 1.725602626800537 1.2087194919586182 10.28447151184082 -O 1.457163691520691 0.2813889980316162 10.563945770263672 -H 1.375484585762024 0.24449187517166138 11.546887397766113 -H 12.558568954467773 14.682812690734863 9.085963249206543 -O 13.374778747558594 15.202472686767578 8.868748664855957 -H 14.192708969116211 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9.526606559753418 -O 11.121271133422852 13.702033042907715 9.871810913085938 -H 10.621376991271973 13.381515502929688 10.645342826843262 -H 7.287951469421387 15.405527114868164 1.4838590621948242 -O 8.058247566223145 15.133753776550293 2.1102092266082764 -H 7.733454704284668 15.314888954162598 3.0118229389190674 -H 5.935088634490967 7.812267303466797 7.968081951141357 -O 6.042677879333496 6.951498031616211 8.45356559753418 -H 5.2108025550842285 6.850614070892334 8.959635734558105 -H 15.26892375946045 9.244001388549805 8.84305191040039 -O 0.033080607652664185 8.36771297454834 9.159706115722656 -H 0.16065479815006256 8.65696907043457 10.071883201599121 -H 15.44448471069336 7.283434867858887 2.2880680561065674 -O 0.4308568835258484 7.290805816650391 2.960726737976074 -H 0.8542476892471313 6.4178080558776855 2.8072118759155273 -H 6.653284549713135 3.0818610191345215 2.4921748638153076 -O 7.361125946044922 3.674710988998413 2.2265164852142334 -H 7.656304359436035 3.247504234313965 1.4033161401748657 -H 13.179733276367188 15.35033893585205 1.7865592241287231 -O 13.136012077331543 0.4361955523490906 2.404041290283203 -H 13.092921257019043 15.597688674926758 3.281696081161499 -H 3.2176342010498047 10.340422630310059 5.482553958892822 -O 2.859381914138794 10.761625289916992 4.600158214569092 -H 3.671846389770508 10.996495246887207 4.227005958557129 -H 9.0103178024292 14.254643440246582 7.299729824066162 -O 9.379074096679688 15.032605171203613 7.842066287994385 -H 9.993480682373047 14.663202285766602 8.487648963928223 -H 1.057732105255127 10.423288345336914 0.49331533908843994 -O 0.2989242374897003 10.900001525878906 0.0640338882803917 -H 15.468161582946777 10.141322135925293 15.32434368133545 -H 0.5501918792724609 13.092039108276367 7.281371593475342 -O 0.34184548258781433 12.450984001159668 7.994649887084961 -H 0.06924410164356232 13.057560920715332 8.765048027038574 -H 9.83470630645752 4.528668403625488 3.769052028656006 -O 9.009892463684082 4.8917107582092285 4.168781280517578 -H 8.33976936340332 4.487730026245117 3.5564870834350586 diff --git a/examples/latte_interface/scf_energy_forces_kernel/coords_100.pdb b/examples/latte_interface/scf_energy_forces_kernel/coords_100.pdb new file mode 100644 index 0000000..63234ed --- /dev/null +++ b/examples/latte_interface/scf_energy_forces_kernel/coords_100.pdb @@ -0,0 +1,306 @@ +REMARK Generated by PROGRESS library +TITLE coords_100.pdb +CRYST1 15.459 15.459 15.459 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H MOL 1 0.024 -0.035 0.000 0.00 0.00 H +ATOM 2 O MOL 1 0.965 0.020 0.000 0.00 0.00 O +ATOM 3 H MOL 1 1.141 -0.907 0.000 0.00 0.00 H +ATOM 4 H MOL 1 1.462 1.513 1.709 0.00 0.00 H +ATOM 5 O MOL 1 2.404 1.568 1.709 0.00 0.00 O +ATOM 6 H MOL 1 2.579 0.641 1.709 0.00 0.00 H +ATOM 7 H MOL 1 2.820 2.865 3.165 0.00 0.00 H +ATOM 8 O MOL 1 3.761 2.919 3.165 0.00 0.00 O +ATOM 9 H MOL 1 3.937 1.993 3.165 0.00 0.00 H +ATOM 10 H MOL 1 4.153 4.495 4.880 0.00 0.00 H +ATOM 11 O MOL 1 5.095 4.549 4.880 0.00 0.00 O +ATOM 12 H MOL 1 5.270 3.623 4.880 0.00 0.00 H +ATOM 13 H MOL 1 6.507 6.886 7.361 0.00 0.00 H +ATOM 14 O MOL 1 7.449 6.940 7.361 0.00 0.00 O +ATOM 15 H MOL 1 7.624 6.013 7.361 0.00 0.00 H +ATOM 16 H MOL 1 8.157 8.371 9.279 0.00 0.00 H +ATOM 17 O MOL 1 9.098 8.425 9.279 0.00 0.00 O +ATOM 18 H MOL 1 9.273 7.498 9.279 0.00 0.00 H +ATOM 19 H MOL 1 9.844 10.492 11.575 0.00 0.00 H +ATOM 20 O MOL 1 10.786 10.546 11.575 0.00 0.00 O +ATOM 21 H MOL 1 10.961 9.619 11.575 0.00 0.00 H +ATOM 22 H MOL 1 13.862 1.975 4.386 0.00 0.00 H +ATOM 23 O MOL 1 14.804 2.029 4.386 0.00 0.00 O +ATOM 24 H MOL 1 14.979 1.102 4.386 0.00 0.00 H +ATOM 25 H MOL 1 6.255 9.846 11.439 0.00 0.00 H +ATOM 26 O MOL 1 7.196 9.900 11.439 0.00 0.00 O +ATOM 27 H MOL 1 7.371 8.973 11.439 0.00 0.00 H +ATOM 28 H MOL 1 0.905 3.897 6.882 0.00 0.00 H +ATOM 29 O MOL 1 1.846 3.951 6.882 0.00 0.00 O +ATOM 30 H MOL 1 2.021 3.024 6.882 0.00 0.00 H +ATOM 31 H MOL 1 11.955 14.153 5.458 0.00 0.00 H +ATOM 32 O MOL 1 12.896 14.207 5.458 0.00 0.00 O +ATOM 33 H MOL 1 13.072 13.281 5.458 0.00 0.00 H +ATOM 34 H MOL 1 9.388 13.982 6.497 0.00 0.00 H +ATOM 35 O MOL 1 10.330 14.036 6.497 0.00 0.00 O +ATOM 36 H MOL 1 10.505 13.110 6.497 0.00 0.00 H +ATOM 37 H MOL 1 9.916 3.729 8.798 0.00 0.00 H +ATOM 38 O MOL 1 10.857 3.783 8.798 0.00 0.00 O +ATOM 39 H MOL 1 11.033 2.857 8.798 0.00 0.00 H +ATOM 40 H MOL 1 1.645 10.849 1.718 0.00 0.00 H +ATOM 41 O MOL 1 2.586 10.904 1.718 0.00 0.00 O +ATOM 42 H MOL 1 2.761 9.977 1.718 0.00 0.00 H +ATOM 43 H MOL 1 13.668 5.798 2.502 0.00 0.00 H +ATOM 44 O MOL 1 14.610 5.852 2.502 0.00 0.00 O +ATOM 45 H MOL 1 14.785 4.925 2.502 0.00 0.00 H +ATOM 46 H MOL 1 0.434 8.566 11.170 0.00 0.00 H +ATOM 47 O MOL 1 1.376 8.620 11.170 0.00 0.00 O +ATOM 48 H MOL 1 1.551 7.693 11.170 0.00 0.00 H +ATOM 49 H MOL 1 8.236 3.228 1.102 0.00 0.00 H +ATOM 50 O MOL 1 9.177 3.283 1.102 0.00 0.00 O +ATOM 51 H MOL 1 9.352 2.356 1.102 0.00 0.00 H +ATOM 52 H MOL 1 14.171 2.786 10.963 0.00 0.00 H +ATOM 53 O MOL 1 15.112 2.840 10.963 0.00 0.00 O +ATOM 54 H MOL 1 15.287 1.913 10.963 0.00 0.00 H +ATOM 55 H MOL 1 10.024 12.300 0.152 0.00 0.00 H +ATOM 56 O MOL 1 10.966 12.354 0.152 0.00 0.00 O +ATOM 57 H MOL 1 11.141 11.428 0.152 0.00 0.00 H +ATOM 58 H MOL 1 11.444 7.694 1.210 0.00 0.00 H +ATOM 59 O MOL 1 12.386 7.748 1.210 0.00 0.00 O +ATOM 60 H MOL 1 12.561 6.822 1.210 0.00 0.00 H +ATOM 61 H MOL 1 5.914 9.892 5.228 0.00 0.00 H +ATOM 62 O MOL 1 6.855 9.947 5.228 0.00 0.00 O +ATOM 63 H MOL 1 7.030 9.020 5.228 0.00 0.00 H +ATOM 64 H MOL 1 11.015 2.278 3.209 0.00 0.00 H +ATOM 65 O MOL 1 11.957 2.332 3.209 0.00 0.00 O +ATOM 66 H MOL 1 12.132 1.406 3.209 0.00 0.00 H +ATOM 67 H MOL 1 5.157 14.137 9.690 0.00 0.00 H +ATOM 68 O MOL 1 6.099 14.192 9.690 0.00 0.00 O +ATOM 69 H MOL 1 6.274 13.265 9.690 0.00 0.00 H +ATOM 70 H MOL 1 13.014 10.851 2.149 0.00 0.00 H +ATOM 71 O MOL 1 13.956 10.906 2.149 0.00 0.00 O +ATOM 72 H MOL 1 14.131 9.979 2.149 0.00 0.00 H +ATOM 73 H MOL 1 6.432 7.342 4.083 0.00 0.00 H +ATOM 74 O MOL 1 7.373 7.396 4.083 0.00 0.00 O +ATOM 75 H MOL 1 7.548 6.469 4.083 0.00 0.00 H +ATOM 76 H MOL 1 13.237 7.650 6.098 0.00 0.00 H +ATOM 77 O MOL 1 14.178 7.704 6.098 0.00 0.00 O +ATOM 78 H MOL 1 14.353 6.777 6.098 0.00 0.00 H +ATOM 79 H MOL 1 8.056 0.377 3.941 0.00 0.00 H +ATOM 80 O MOL 1 8.997 0.431 3.941 0.00 0.00 O +ATOM 81 H MOL 1 9.172 -0.495 3.941 0.00 0.00 H +ATOM 82 H MOL 1 4.396 9.364 7.094 0.00 0.00 H +ATOM 83 O MOL 1 5.337 9.418 7.094 0.00 0.00 O +ATOM 84 H MOL 1 5.512 8.491 7.094 0.00 0.00 H +ATOM 85 H MOL 1 5.060 0.593 11.823 0.00 0.00 H +ATOM 86 O MOL 1 6.002 0.647 11.823 0.00 0.00 O +ATOM 87 H MOL 1 6.177 -0.280 11.823 0.00 0.00 H +ATOM 88 H MOL 1 10.805 13.676 1.929 0.00 0.00 H +ATOM 89 O MOL 1 11.747 13.730 1.929 0.00 0.00 O +ATOM 90 H MOL 1 11.922 12.804 1.929 0.00 0.00 H +ATOM 91 H MOL 1 10.422 5.195 5.779 0.00 0.00 H +ATOM 92 O MOL 1 11.364 5.250 5.779 0.00 0.00 O +ATOM 93 H MOL 1 11.539 4.323 5.779 0.00 0.00 H +ATOM 94 H MOL 1 2.609 5.311 0.365 0.00 0.00 H +ATOM 95 O MOL 1 3.551 5.365 0.365 0.00 0.00 O +ATOM 96 H MOL 1 3.726 4.438 0.365 0.00 0.00 H +ATOM 97 H MOL 1 0.247 12.838 7.622 0.00 0.00 H +ATOM 98 O MOL 1 1.189 12.892 7.622 0.00 0.00 O +ATOM 99 H MOL 1 1.364 11.966 7.622 0.00 0.00 H +ATOM 100 H MOL 1 0.400 4.030 12.734 0.00 0.00 H +ATOM 101 O MOL 1 1.342 4.084 12.734 0.00 0.00 O +ATOM 102 H MOL 1 1.517 3.158 12.734 0.00 0.00 H +ATOM 103 H MOL 1 6.344 11.570 0.306 0.00 0.00 H +ATOM 104 O MOL 1 7.286 11.624 0.306 0.00 0.00 O +ATOM 105 H MOL 1 7.461 10.698 0.306 0.00 0.00 H +ATOM 106 H MOL 1 1.457 8.882 5.810 0.00 0.00 H +ATOM 107 O MOL 1 2.399 8.937 5.810 0.00 0.00 O +ATOM 108 H MOL 1 2.574 8.010 5.810 0.00 0.00 H +ATOM 109 H MOL 1 1.246 12.939 10.266 0.00 0.00 H +ATOM 110 O MOL 1 2.187 12.993 10.266 0.00 0.00 O +ATOM 111 H MOL 1 2.362 12.067 10.266 0.00 0.00 H +ATOM 112 H MOL 1 5.844 10.735 2.510 0.00 0.00 H +ATOM 113 O MOL 1 6.786 10.789 2.510 0.00 0.00 O +ATOM 114 H MOL 1 6.961 9.862 2.510 0.00 0.00 H +ATOM 115 H MOL 1 9.752 5.415 11.518 0.00 0.00 H +ATOM 116 O MOL 1 10.694 5.470 11.518 0.00 0.00 O +ATOM 117 H MOL 1 10.869 4.543 11.518 0.00 0.00 H +ATOM 118 H MOL 1 10.062 11.535 7.714 0.00 0.00 H +ATOM 119 O MOL 1 11.004 11.590 7.714 0.00 0.00 O +ATOM 120 H MOL 1 11.179 10.663 7.714 0.00 0.00 H +ATOM 121 H MOL 1 11.140 0.576 13.274 0.00 0.00 H +ATOM 122 O MOL 1 12.081 0.630 13.274 0.00 0.00 O +ATOM 123 H MOL 1 12.256 -0.297 13.274 0.00 0.00 H +ATOM 124 H MOL 1 8.664 2.794 6.440 0.00 0.00 H +ATOM 125 O MOL 1 9.606 2.848 6.440 0.00 0.00 O +ATOM 126 H MOL 1 9.781 1.921 6.440 0.00 0.00 H +ATOM 127 H MOL 1 1.908 5.146 9.029 0.00 0.00 H +ATOM 128 O MOL 1 2.849 5.201 9.029 0.00 0.00 O +ATOM 129 H MOL 1 3.024 4.274 9.029 0.00 0.00 H +ATOM 130 H MOL 1 12.294 7.322 11.253 0.00 0.00 H +ATOM 131 O MOL 1 13.235 7.377 11.253 0.00 0.00 O +ATOM 132 H MOL 1 13.410 6.450 11.253 0.00 0.00 H +ATOM 133 H MOL 1 11.098 6.253 8.089 0.00 0.00 H +ATOM 134 O MOL 1 12.039 6.307 8.089 0.00 0.00 O +ATOM 135 H MOL 1 12.214 5.381 8.089 0.00 0.00 H +ATOM 136 H MOL 1 4.497 3.412 10.233 0.00 0.00 H +ATOM 137 O MOL 1 5.438 3.466 10.233 0.00 0.00 O +ATOM 138 H MOL 1 5.613 2.539 10.233 0.00 0.00 H +ATOM 139 H MOL 1 12.642 9.031 8.163 0.00 0.00 H +ATOM 140 O MOL 1 13.584 9.085 8.163 0.00 0.00 O +ATOM 141 H MOL 1 13.759 8.159 8.163 0.00 0.00 H +ATOM 142 H MOL 1 1.618 12.178 5.523 0.00 0.00 H +ATOM 143 O MOL 1 2.560 12.233 5.523 0.00 0.00 O +ATOM 144 H MOL 1 2.735 11.306 5.523 0.00 0.00 H +ATOM 145 H MOL 1 11.030 2.396 11.405 0.00 0.00 H +ATOM 146 O MOL 1 11.971 2.450 11.405 0.00 0.00 O +ATOM 147 H MOL 1 12.146 1.524 11.405 0.00 0.00 H +ATOM 148 H MOL 1 13.962 8.475 13.187 0.00 0.00 H +ATOM 149 O MOL 1 14.903 8.529 13.187 0.00 0.00 O +ATOM 150 H MOL 1 15.078 7.602 13.187 0.00 0.00 H +ATOM 151 H MOL 1 9.462 8.027 5.394 0.00 0.00 H +ATOM 152 O MOL 1 10.404 8.081 5.394 0.00 0.00 O +ATOM 153 H MOL 1 10.579 7.155 5.394 0.00 0.00 H +ATOM 154 H MOL 1 8.529 8.120 2.400 0.00 0.00 H +ATOM 155 O MOL 1 9.471 8.175 2.400 0.00 0.00 O +ATOM 156 H MOL 1 9.646 7.248 2.400 0.00 0.00 H +ATOM 157 H MOL 1 8.139 0.978 12.304 0.00 0.00 H +ATOM 158 O MOL 1 9.081 1.033 12.304 0.00 0.00 O +ATOM 159 H MOL 1 9.256 0.106 12.304 0.00 0.00 H +ATOM 160 H MOL 1 1.628 12.028 12.490 0.00 0.00 H +ATOM 161 O MOL 1 2.569 12.082 12.490 0.00 0.00 O +ATOM 162 H MOL 1 2.744 11.155 12.490 0.00 0.00 H +ATOM 163 H MOL 1 6.188 3.476 7.931 0.00 0.00 H +ATOM 164 O MOL 1 7.129 3.530 7.931 0.00 0.00 O +ATOM 165 H MOL 1 7.305 2.604 7.931 0.00 0.00 H +ATOM 166 H MOL 1 11.865 12.623 9.604 0.00 0.00 H +ATOM 167 O MOL 1 12.807 12.677 9.604 0.00 0.00 O +ATOM 168 H MOL 1 12.982 11.750 9.604 0.00 0.00 H +ATOM 169 H MOL 1 9.083 5.793 0.741 0.00 0.00 H +ATOM 170 O MOL 1 10.025 5.847 0.741 0.00 0.00 O +ATOM 171 H MOL 1 10.200 4.921 0.741 0.00 0.00 H +ATOM 172 H MOL 1 13.001 1.894 6.496 0.00 0.00 H +ATOM 173 O MOL 1 13.942 1.949 6.496 0.00 0.00 O +ATOM 174 H MOL 1 14.117 1.022 6.496 0.00 0.00 H +ATOM 175 H MOL 1 1.513 8.921 9.234 0.00 0.00 H +ATOM 176 O MOL 1 2.454 8.975 9.234 0.00 0.00 O +ATOM 177 H MOL 1 2.629 8.049 9.234 0.00 0.00 H +ATOM 178 H MOL 1 5.013 8.716 0.609 0.00 0.00 H +ATOM 179 O MOL 1 5.954 8.770 0.609 0.00 0.00 O +ATOM 180 H MOL 1 6.129 7.843 0.609 0.00 0.00 H +ATOM 181 H MOL 1 6.661 3.635 13.318 0.00 0.00 H +ATOM 182 O MOL 1 7.602 3.690 13.318 0.00 0.00 O +ATOM 183 H MOL 1 7.777 2.763 13.318 0.00 0.00 H +ATOM 184 H MOL 1 5.109 3.641 1.722 0.00 0.00 H +ATOM 185 O MOL 1 6.050 3.696 1.722 0.00 0.00 O +ATOM 186 H MOL 1 6.225 2.769 1.722 0.00 0.00 H +ATOM 187 H MOL 1 6.461 0.702 0.842 0.00 0.00 H +ATOM 188 O MOL 1 7.402 0.757 0.842 0.00 0.00 O +ATOM 189 H MOL 1 7.577 -0.170 0.842 0.00 0.00 H +ATOM 190 H MOL 1 3.083 7.592 2.472 0.00 0.00 H +ATOM 191 O MOL 1 4.025 7.646 2.472 0.00 0.00 O +ATOM 192 H MOL 1 4.200 6.720 2.472 0.00 0.00 H +ATOM 193 H MOL 1 8.638 14.297 9.461 0.00 0.00 H +ATOM 194 O MOL 1 9.579 14.352 9.461 0.00 0.00 O +ATOM 195 H MOL 1 9.754 13.425 9.461 0.00 0.00 H +ATOM 196 H MOL 1 4.773 13.629 6.292 0.00 0.00 H +ATOM 197 O MOL 1 5.714 13.684 6.292 0.00 0.00 O +ATOM 198 H MOL 1 5.889 12.757 6.292 0.00 0.00 H +ATOM 199 H MOL 1 7.047 3.198 3.702 0.00 0.00 H +ATOM 200 O MOL 1 7.989 3.252 3.702 0.00 0.00 O +ATOM 201 H MOL 1 8.164 2.326 3.702 0.00 0.00 H +ATOM 202 H MOL 1 2.094 0.204 8.780 0.00 0.00 H +ATOM 203 O MOL 1 3.035 0.258 8.780 0.00 0.00 O +ATOM 204 H MOL 1 3.210 -0.669 8.780 0.00 0.00 H +ATOM 205 H MOL 1 6.427 6.710 13.409 0.00 0.00 H +ATOM 206 O MOL 1 7.368 6.765 13.409 0.00 0.00 O +ATOM 207 H MOL 1 7.543 5.838 13.409 0.00 0.00 H +ATOM 208 H MOL 1 4.534 6.437 9.463 0.00 0.00 H +ATOM 209 O MOL 1 5.476 6.491 9.463 0.00 0.00 O +ATOM 210 H MOL 1 5.651 5.565 9.463 0.00 0.00 H +ATOM 211 H MOL 1 2.755 13.902 4.044 0.00 0.00 H +ATOM 212 O MOL 1 3.697 13.957 4.044 0.00 0.00 O +ATOM 213 H MOL 1 3.872 13.030 4.044 0.00 0.00 H +ATOM 214 H MOL 1 3.647 9.025 13.044 0.00 0.00 H +ATOM 215 O MOL 1 4.589 9.080 13.044 0.00 0.00 O +ATOM 216 H MOL 1 4.764 8.153 13.044 0.00 0.00 H +ATOM 217 H MOL 1 2.475 1.170 14.119 0.00 0.00 H +ATOM 218 O MOL 1 3.416 1.224 14.119 0.00 0.00 O +ATOM 219 H MOL 1 3.592 0.298 14.119 0.00 0.00 H +ATOM 220 H MOL 1 9.573 10.933 2.915 0.00 0.00 H +ATOM 221 O MOL 1 10.514 10.988 2.915 0.00 0.00 O +ATOM 222 H MOL 1 10.689 10.061 2.915 0.00 0.00 H +ATOM 223 H MOL 1 6.960 10.953 7.307 0.00 0.00 H +ATOM 224 O MOL 1 7.901 11.007 7.307 0.00 0.00 O +ATOM 225 H MOL 1 8.076 10.080 7.307 0.00 0.00 H +ATOM 226 H MOL 1 12.713 4.501 0.595 0.00 0.00 H +ATOM 227 O MOL 1 13.655 4.555 0.595 0.00 0.00 O +ATOM 228 H MOL 1 13.830 3.628 0.595 0.00 0.00 H +ATOM 229 H MOL 1 13.212 11.633 13.218 0.00 0.00 H +ATOM 230 O MOL 1 14.154 11.687 13.218 0.00 0.00 O +ATOM 231 H MOL 1 14.329 10.761 13.218 0.00 0.00 H +ATOM 232 H MOL 1 11.861 13.431 11.502 0.00 0.00 H +ATOM 233 O MOL 1 12.803 13.485 11.502 0.00 0.00 O +ATOM 234 H MOL 1 12.978 12.558 11.502 0.00 0.00 H +ATOM 235 H MOL 1 9.400 8.430 13.259 0.00 0.00 H +ATOM 236 O MOL 1 10.342 8.485 13.259 0.00 0.00 O +ATOM 237 H MOL 1 10.517 7.558 13.259 0.00 0.00 H +ATOM 238 H MOL 1 2.820 1.799 5.389 0.00 0.00 H +ATOM 239 O MOL 1 3.762 1.854 5.389 0.00 0.00 O +ATOM 240 H MOL 1 3.937 0.927 5.389 0.00 0.00 H +ATOM 241 H MOL 1 9.302 11.302 5.371 0.00 0.00 H +ATOM 242 O MOL 1 10.244 11.357 5.371 0.00 0.00 O +ATOM 243 H MOL 1 10.419 10.430 5.371 0.00 0.00 H +ATOM 244 H MOL 1 7.076 12.436 12.400 0.00 0.00 H +ATOM 245 O MOL 1 8.017 12.491 12.400 0.00 0.00 O +ATOM 246 H MOL 1 8.192 11.564 12.400 0.00 0.00 H +ATOM 247 H MOL 1 0.564 8.190 0.846 0.00 0.00 H +ATOM 248 O MOL 1 1.505 8.245 0.846 0.00 0.00 O +ATOM 249 H MOL 1 1.680 7.318 0.846 0.00 0.00 H +ATOM 250 H MOL 1 7.010 11.136 9.638 0.00 0.00 H +ATOM 251 O MOL 1 7.952 11.191 9.638 0.00 0.00 O +ATOM 252 H MOL 1 8.127 10.264 9.638 0.00 0.00 H +ATOM 253 H MOL 1 9.268 5.723 3.606 0.00 0.00 H +ATOM 254 O MOL 1 10.209 5.777 3.606 0.00 0.00 O +ATOM 255 H MOL 1 10.384 4.850 3.606 0.00 0.00 H +ATOM 256 H MOL 1 13.390 10.203 4.472 0.00 0.00 H +ATOM 257 O MOL 1 14.332 10.257 4.472 0.00 0.00 O +ATOM 258 H MOL 1 14.507 9.330 4.472 0.00 0.00 H +ATOM 259 H MOL 1 3.876 5.191 11.945 0.00 0.00 H +ATOM 260 O MOL 1 4.818 5.246 11.945 0.00 0.00 O +ATOM 261 H MOL 1 4.993 4.319 11.945 0.00 0.00 H +ATOM 262 H MOL 1 6.226 6.828 11.264 0.00 0.00 H +ATOM 263 O MOL 1 7.167 6.882 11.264 0.00 0.00 O +ATOM 264 H MOL 1 7.342 5.955 11.264 0.00 0.00 H +ATOM 265 H MOL 1 3.202 9.766 3.900 0.00 0.00 H +ATOM 266 O MOL 1 4.143 9.821 3.900 0.00 0.00 O +ATOM 267 H MOL 1 4.318 8.894 3.900 0.00 0.00 H +ATOM 268 H MOL 1 12.942 5.592 4.532 0.00 0.00 H +ATOM 269 O MOL 1 13.884 5.646 4.532 0.00 0.00 O +ATOM 270 H MOL 1 14.059 4.719 4.532 0.00 0.00 H +ATOM 271 H MOL 1 4.341 9.628 9.004 0.00 0.00 H +ATOM 272 O MOL 1 5.282 9.682 9.004 0.00 0.00 O +ATOM 273 H MOL 1 5.458 8.755 9.004 0.00 0.00 H +ATOM 274 H MOL 1 13.274 13.142 3.549 0.00 0.00 H +ATOM 275 O MOL 1 14.216 13.197 3.549 0.00 0.00 O +ATOM 276 H MOL 1 14.391 12.270 3.549 0.00 0.00 H +ATOM 277 H MOL 1 3.276 6.152 7.287 0.00 0.00 H +ATOM 278 O MOL 1 4.217 6.206 7.287 0.00 0.00 O +ATOM 279 H MOL 1 4.392 5.279 7.287 0.00 0.00 H +ATOM 280 H MOL 1 6.608 12.279 4.127 0.00 0.00 H +ATOM 281 O MOL 1 7.550 12.333 4.127 0.00 0.00 O +ATOM 282 H MOL 1 7.725 11.406 4.127 0.00 0.00 H +ATOM 283 H MOL 1 14.089 2.765 8.432 0.00 0.00 H +ATOM 284 O MOL 1 15.031 2.819 8.432 0.00 0.00 O +ATOM 285 H MOL 1 15.206 1.892 8.432 0.00 0.00 H +ATOM 286 H MOL 1 12.247 0.859 8.664 0.00 0.00 H +ATOM 287 O MOL 1 13.188 0.913 8.664 0.00 0.00 O +ATOM 288 H MOL 1 13.363 -0.014 8.664 0.00 0.00 H +ATOM 289 H MOL 1 4.467 13.517 1.951 0.00 0.00 H +ATOM 290 O MOL 1 5.409 13.571 1.951 0.00 0.00 O +ATOM 291 H MOL 1 5.584 12.645 1.951 0.00 0.00 H +ATOM 292 H MOL 1 14.342 0.329 12.432 0.00 0.00 H +ATOM 293 O MOL 1 15.283 0.384 12.432 0.00 0.00 O +ATOM 294 H MOL 1 15.459 -0.543 12.432 0.00 0.00 H +ATOM 295 H MOL 1 11.322 2.305 0.943 0.00 0.00 H +ATOM 296 O MOL 1 12.263 2.360 0.943 0.00 0.00 O +ATOM 297 H MOL 1 12.438 1.433 0.943 0.00 0.00 H +ATOM 298 H MOL 1 7.319 4.026 10.612 0.00 0.00 H +ATOM 299 O MOL 1 8.261 4.081 10.612 0.00 0.00 O +ATOM 300 H MOL 1 8.436 3.154 10.612 0.00 0.00 H +TER +END diff --git a/examples/latte_interface/scf_energy_forces_kernel/coords_1299.pdb b/examples/latte_interface/scf_energy_forces_kernel/coords_1299.pdb new file mode 100644 index 0000000..55d5d1a --- /dev/null +++ b/examples/latte_interface/scf_energy_forces_kernel/coords_1299.pdb @@ -0,0 +1,1305 @@ +TITLE Built with Packmol +REMARK Packmol generated pdb file +CRYST1 40.230 40.230 40.230 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H HOH 0 24.812 22.184 19.109 1.00 0.00 H +ATOM 2 O HOH 1 24.014 22.044 19.696 1.00 0.00 O +ATOM 3 H HOH 0 23.492 21.337 19.219 1.00 0.00 H +ATOM 4 OW SOL 1 17.915 12.852 12.888 1.00 0.00 O +ATOM 5 HW1 SOL 1 18.247 13.543 12.247 1.00 0.00 H +ATOM 6 HW2 SOL 1 17.565 12.128 12.294 1.00 0.00 H +ATOM 7 OW SOL 2 17.524 28.252 22.152 1.00 0.00 O +ATOM 8 HW1 SOL 2 17.842 29.134 21.806 1.00 0.00 H +ATOM 9 HW2 SOL 2 16.749 28.493 22.736 1.00 0.00 H +ATOM 10 OW SOL 3 18.272 22.452 8.081 1.00 0.00 O +ATOM 11 HW1 SOL 3 18.633 21.922 8.848 1.00 0.00 H +ATOM 12 HW2 SOL 3 17.651 21.814 7.625 1.00 0.00 H +ATOM 13 OW SOL 4 22.430 24.527 31.340 1.00 0.00 O +ATOM 14 HW1 SOL 4 22.675 23.743 31.910 1.00 0.00 H +ATOM 15 HW2 SOL 4 22.090 25.200 31.998 1.00 0.00 H +ATOM 16 OW SOL 5 25.090 23.960 22.405 1.00 0.00 O +ATOM 17 HW1 SOL 5 24.836 23.682 21.479 1.00 0.00 H +ATOM 18 HW2 SOL 5 26.000 23.563 22.529 1.00 0.00 H +ATOM 19 OW SOL 6 24.774 20.640 26.519 1.00 0.00 O +ATOM 20 HW1 SOL 6 24.293 19.797 26.761 1.00 0.00 H +ATOM 21 HW2 SOL 6 24.915 21.092 27.400 1.00 0.00 H +ATOM 22 OW SOL 7 26.990 22.203 21.118 1.00 0.00 O +ATOM 23 HW1 SOL 7 26.249 21.867 21.698 1.00 0.00 H +ATOM 24 HW2 SOL 7 26.681 23.114 20.845 1.00 0.00 H +ATOM 25 OW SOL 8 6.883 20.799 22.990 1.00 0.00 O +ATOM 26 HW1 SOL 8 7.731 20.467 23.403 1.00 0.00 H +ATOM 27 HW2 SOL 8 6.530 21.448 23.664 1.00 0.00 H +ATOM 28 OW SOL 9 22.196 12.513 19.542 1.00 0.00 O +ATOM 29 HW1 SOL 9 21.895 11.768 20.137 1.00 0.00 H +ATOM 30 HW2 SOL 9 22.528 13.206 20.181 1.00 0.00 H +ATOM 31 OW SOL 10 24.367 14.196 27.807 1.00 0.00 O +ATOM 32 HW1 SOL 10 24.759 13.864 26.949 1.00 0.00 H +ATOM 33 HW2 SOL 10 25.039 14.862 28.132 1.00 0.00 H +ATOM 34 OW SOL 11 9.054 23.271 16.103 1.00 0.00 O +ATOM 35 HW1 SOL 11 9.000 23.179 15.109 1.00 0.00 H +ATOM 36 HW2 SOL 11 10.012 23.068 16.307 1.00 0.00 H +ATOM 37 OW SOL 12 13.728 24.315 29.715 1.00 0.00 O +ATOM 38 HW1 SOL 12 14.398 24.828 29.178 1.00 0.00 H +ATOM 39 HW2 SOL 12 13.236 23.780 29.028 1.00 0.00 H +ATOM 40 OW SOL 13 14.471 25.164 21.554 1.00 0.00 O +ATOM 41 HW1 SOL 13 14.885 25.186 22.464 1.00 0.00 H +ATOM 42 HW2 SOL 13 13.759 25.864 21.602 1.00 0.00 H +ATOM 43 OW SOL 14 26.294 31.275 22.228 1.00 0.00 O +ATOM 44 HW1 SOL 14 26.728 31.339 23.126 1.00 0.00 H +ATOM 45 HW2 SOL 14 26.431 30.319 21.968 1.00 0.00 H +ATOM 46 OW SOL 15 26.994 11.521 25.850 1.00 0.00 O +ATOM 47 HW1 SOL 15 26.171 11.436 25.288 1.00 0.00 H +ATOM 48 HW2 SOL 15 27.117 12.509 25.940 1.00 0.00 H +ATOM 49 OW SOL 16 16.539 28.602 27.834 1.00 0.00 O +ATOM 50 HW1 SOL 16 15.693 28.079 27.733 1.00 0.00 H +ATOM 51 HW2 SOL 16 16.972 28.525 26.936 1.00 0.00 H +ATOM 52 OW SOL 17 22.819 23.562 21.747 1.00 0.00 O +ATOM 53 HW1 SOL 17 23.183 24.097 22.509 1.00 0.00 H +ATOM 54 HW2 SOL 17 22.769 22.633 22.114 1.00 0.00 H +ATOM 55 OW SOL 18 19.599 24.838 14.635 1.00 0.00 O +ATOM 56 HW1 SOL 18 20.294 25.205 14.016 1.00 0.00 H +ATOM 57 HW2 SOL 18 18.904 24.470 14.018 1.00 0.00 H +ATOM 58 OW SOL 19 11.460 21.896 29.300 1.00 0.00 O +ATOM 59 HW1 SOL 19 12.202 22.159 29.917 1.00 0.00 H +ATOM 60 HW2 SOL 19 10.878 21.312 29.867 1.00 0.00 H +ATOM 61 OW SOL 20 13.460 8.606 19.737 1.00 0.00 O +ATOM 62 HW1 SOL 20 13.490 8.653 20.735 1.00 0.00 H +ATOM 63 HW2 SOL 20 13.017 7.729 19.555 1.00 0.00 H +ATOM 64 OW SOL 21 26.689 19.633 27.144 1.00 0.00 O +ATOM 65 HW1 SOL 21 25.881 19.410 27.689 1.00 0.00 H +ATOM 66 HW2 SOL 21 27.282 20.115 27.789 1.00 0.00 H +ATOM 67 OW SOL 22 12.680 24.355 15.838 1.00 0.00 O +ATOM 68 HW1 SOL 22 12.330 25.241 16.143 1.00 0.00 H +ATOM 69 HW2 SOL 22 13.173 24.574 14.996 1.00 0.00 H +ATOM 70 OW SOL 23 17.500 25.332 29.830 1.00 0.00 O +ATOM 71 HW1 SOL 23 18.055 26.125 29.579 1.00 0.00 H +ATOM 72 HW2 SOL 23 18.141 24.567 29.772 1.00 0.00 H +ATOM 73 OW SOL 24 24.609 7.817 20.898 1.00 0.00 O +ATOM 74 HW1 SOL 24 25.282 8.251 21.495 1.00 0.00 H +ATOM 75 HW2 SOL 24 23.751 7.908 21.404 1.00 0.00 H +ATOM 76 OW SOL 25 19.438 10.285 16.542 1.00 0.00 O +ATOM 77 HW1 SOL 25 18.832 10.543 15.790 1.00 0.00 H +ATOM 78 HW2 SOL 25 18.857 9.725 17.132 1.00 0.00 H +ATOM 79 OW SOL 26 11.378 19.670 24.247 1.00 0.00 O +ATOM 80 HW1 SOL 26 12.271 19.520 24.670 1.00 0.00 H +ATOM 81 HW2 SOL 26 11.565 20.341 23.530 1.00 0.00 H +ATOM 82 OW SOL 27 19.982 33.490 17.847 1.00 0.00 O +ATOM 83 HW1 SOL 27 20.767 33.113 18.339 1.00 0.00 H +ATOM 84 HW2 SOL 27 19.790 34.344 18.330 1.00 0.00 H +ATOM 85 OW SOL 28 16.937 23.412 19.668 1.00 0.00 O +ATOM 86 HW1 SOL 28 16.821 22.419 19.661 1.00 0.00 H +ATOM 87 HW2 SOL 28 17.719 23.554 20.275 1.00 0.00 H +ATOM 88 OW SOL 29 27.579 22.373 10.254 1.00 0.00 O +ATOM 89 HW1 SOL 29 28.063 21.629 9.795 1.00 0.00 H +ATOM 90 HW2 SOL 29 26.978 22.738 9.543 1.00 0.00 H +ATOM 91 OW SOL 30 12.743 19.748 16.777 1.00 0.00 O +ATOM 92 HW1 SOL 30 12.101 19.822 16.015 1.00 0.00 H +ATOM 93 HW2 SOL 30 13.630 19.635 16.329 1.00 0.00 H +ATOM 94 OW SOL 31 22.687 17.370 21.870 1.00 0.00 O +ATOM 95 HW1 SOL 31 23.080 16.659 22.453 1.00 0.00 H +ATOM 96 HW2 SOL 31 22.590 18.152 22.485 1.00 0.00 H +ATOM 97 OW SOL 32 22.513 10.240 16.651 1.00 0.00 O +ATOM 98 HW1 SOL 32 22.192 10.135 17.592 1.00 0.00 H +ATOM 99 HW2 SOL 32 22.854 11.179 16.622 1.00 0.00 H +ATOM 100 OW SOL 33 10.472 16.762 13.933 1.00 0.00 O +ATOM 101 HW1 SOL 33 9.659 16.888 14.501 1.00 0.00 H +ATOM 102 HW2 SOL 33 10.489 15.777 13.761 1.00 0.00 H +ATOM 103 OW SOL 34 24.723 25.943 21.674 1.00 0.00 O +ATOM 104 HW1 SOL 34 23.754 25.698 21.658 1.00 0.00 H +ATOM 105 HW2 SOL 34 24.933 26.139 20.717 1.00 0.00 H +ATOM 106 OW SOL 35 8.848 23.597 22.834 1.00 0.00 O +ATOM 107 HW1 SOL 35 8.137 23.529 23.534 1.00 0.00 H +ATOM 108 HW2 SOL 35 8.911 22.667 22.471 1.00 0.00 H +ATOM 109 OW SOL 36 25.003 14.221 21.630 1.00 0.00 O +ATOM 110 HW1 SOL 36 25.360 13.898 22.506 1.00 0.00 H +ATOM 111 HW2 SOL 36 25.075 15.216 21.699 1.00 0.00 H +ATOM 112 OW SOL 37 17.024 25.204 21.412 1.00 0.00 O +ATOM 113 HW1 SOL 37 17.045 26.028 20.846 1.00 0.00 H +ATOM 114 HW2 SOL 37 16.331 24.633 20.973 1.00 0.00 H +ATOM 115 OW SOL 38 21.145 21.407 11.963 1.00 0.00 O +ATOM 116 HW1 SOL 38 20.834 22.357 11.979 1.00 0.00 H +ATOM 117 HW2 SOL 38 21.433 21.237 12.905 1.00 0.00 H +ATOM 118 OW SOL 39 22.328 19.648 17.502 1.00 0.00 O +ATOM 119 HW1 SOL 39 21.950 18.759 17.242 1.00 0.00 H +ATOM 120 HW2 SOL 39 22.819 19.945 16.683 1.00 0.00 H +ATOM 121 OW SOL 40 31.232 18.191 16.282 1.00 0.00 O +ATOM 122 HW1 SOL 40 30.255 18.039 16.436 1.00 0.00 H +ATOM 123 HW2 SOL 40 31.500 17.427 15.695 1.00 0.00 H +ATOM 124 OW SOL 41 20.472 22.025 28.044 1.00 0.00 O +ATOM 125 HW1 SOL 41 19.910 21.201 28.114 1.00 0.00 H +ATOM 126 HW2 SOL 41 21.206 21.867 28.705 1.00 0.00 H +ATOM 127 OW SOL 42 29.525 27.024 26.006 1.00 0.00 O +ATOM 128 HW1 SOL 42 29.545 26.084 25.664 1.00 0.00 H +ATOM 129 HW2 SOL 42 30.425 27.384 25.760 1.00 0.00 H +ATOM 130 OW SOL 43 12.572 19.293 19.563 1.00 0.00 O +ATOM 131 HW1 SOL 43 12.235 19.147 18.633 1.00 0.00 H +ATOM 132 HW2 SOL 43 13.127 20.121 19.486 1.00 0.00 H +ATOM 133 OW SOL 44 28.904 25.278 27.929 1.00 0.00 O +ATOM 134 HW1 SOL 44 29.793 25.123 27.500 1.00 0.00 H +ATOM 135 HW2 SOL 44 28.261 25.227 27.165 1.00 0.00 H +ATOM 136 OW SOL 45 18.890 24.136 9.158 1.00 0.00 O +ATOM 137 HW1 SOL 45 18.386 24.659 9.845 1.00 0.00 H +ATOM 138 HW2 SOL 45 19.809 24.063 9.544 1.00 0.00 H +ATOM 139 OW SOL 46 22.411 19.995 11.347 1.00 0.00 O +ATOM 140 HW1 SOL 46 22.844 19.382 10.686 1.00 0.00 H +ATOM 141 HW2 SOL 46 22.765 20.897 11.099 1.00 0.00 H +ATOM 142 OW SOL 47 15.126 24.616 8.500 1.00 0.00 O +ATOM 143 HW1 SOL 47 14.587 24.550 9.339 1.00 0.00 H +ATOM 144 HW2 SOL 47 14.440 24.578 7.774 1.00 0.00 H +ATOM 145 OW SOL 48 19.778 11.195 20.586 1.00 0.00 O +ATOM 146 HW1 SOL 48 19.350 12.051 20.295 1.00 0.00 H +ATOM 147 HW2 SOL 48 20.122 11.403 21.502 1.00 0.00 H +ATOM 148 OW SOL 49 14.611 23.092 15.349 1.00 0.00 O +ATOM 149 HW1 SOL 49 14.685 22.211 14.880 1.00 0.00 H +ATOM 150 HW2 SOL 49 15.054 22.928 16.230 1.00 0.00 H +ATOM 151 OW SOL 50 16.022 14.205 14.111 1.00 0.00 O +ATOM 152 HW1 SOL 50 15.842 15.127 14.455 1.00 0.00 H +ATOM 153 HW2 SOL 50 16.550 14.364 13.276 1.00 0.00 H +ATOM 154 OW SOL 51 30.145 24.475 24.408 1.00 0.00 O +ATOM 155 HW1 SOL 51 30.977 24.710 24.911 1.00 0.00 H +ATOM 156 HW2 SOL 51 29.480 24.281 25.129 1.00 0.00 H +ATOM 157 OW SOL 52 19.974 12.135 30.934 1.00 0.00 O +ATOM 158 HW1 SOL 52 19.765 11.696 31.808 1.00 0.00 H +ATOM 159 HW2 SOL 52 20.496 12.947 31.197 1.00 0.00 H +ATOM 160 OW SOL 53 27.407 10.681 16.793 1.00 0.00 O +ATOM 161 HW1 SOL 53 28.348 10.992 16.659 1.00 0.00 H +ATOM 162 HW2 SOL 53 27.414 9.747 16.436 1.00 0.00 H +ATOM 163 OW SOL 54 20.295 15.208 16.437 1.00 0.00 O +ATOM 164 HW1 SOL 54 20.039 14.270 16.202 1.00 0.00 H +ATOM 165 HW2 SOL 54 20.500 15.626 15.552 1.00 0.00 H +ATOM 166 OW SOL 55 20.140 14.679 26.490 1.00 0.00 O +ATOM 167 HW1 SOL 55 19.541 14.035 26.967 1.00 0.00 H +ATOM 168 HW2 SOL 55 20.592 15.175 27.231 1.00 0.00 H +ATOM 169 OW SOL 56 18.049 18.312 23.379 1.00 0.00 O +ATOM 170 HW1 SOL 56 17.709 18.188 22.447 1.00 0.00 H +ATOM 171 HW2 SOL 56 17.257 18.669 23.874 1.00 0.00 H +ATOM 172 OW SOL 57 23.087 28.689 17.079 1.00 0.00 O +ATOM 173 HW1 SOL 57 22.894 29.416 16.421 1.00 0.00 H +ATOM 174 HW2 SOL 57 22.180 28.392 17.375 1.00 0.00 H +ATOM 175 OW SOL 58 17.652 16.214 32.063 1.00 0.00 O +ATOM 176 HW1 SOL 58 17.465 16.870 31.332 1.00 0.00 H +ATOM 177 HW2 SOL 58 17.266 15.359 31.717 1.00 0.00 H +ATOM 178 OW SOL 59 10.164 21.661 24.153 1.00 0.00 O +ATOM 179 HW1 SOL 59 9.226 21.407 23.917 1.00 0.00 H +ATOM 180 HW2 SOL 59 10.548 21.978 23.286 1.00 0.00 H +ATOM 181 OW SOL 60 20.915 17.894 29.118 1.00 0.00 O +ATOM 182 HW1 SOL 60 20.640 18.563 28.429 1.00 0.00 H +ATOM 183 HW2 SOL 60 21.002 17.043 28.600 1.00 0.00 H +ATOM 184 OW SOL 61 17.367 26.246 23.017 1.00 0.00 O +ATOM 185 HW1 SOL 61 16.659 26.364 23.712 1.00 0.00 H +ATOM 186 HW2 SOL 61 18.116 25.808 23.515 1.00 0.00 H +ATOM 187 OW SOL 62 21.776 22.893 24.986 1.00 0.00 O +ATOM 188 HW1 SOL 62 21.561 22.185 24.313 1.00 0.00 H +ATOM 189 HW2 SOL 62 21.893 23.717 24.431 1.00 0.00 H +ATOM 190 OW SOL 63 25.728 14.610 30.886 1.00 0.00 O +ATOM 191 HW1 SOL 63 26.527 14.773 30.307 1.00 0.00 H +ATOM 192 HW2 SOL 63 25.225 13.898 30.398 1.00 0.00 H +ATOM 193 OW SOL 64 25.135 11.052 12.970 1.00 0.00 O +ATOM 194 HW1 SOL 64 25.032 10.506 12.139 1.00 0.00 H +ATOM 195 HW2 SOL 64 25.610 10.438 13.599 1.00 0.00 H +ATOM 196 OW SOL 65 21.134 31.228 16.691 1.00 0.00 O +ATOM 197 HW1 SOL 65 21.641 31.978 17.115 1.00 0.00 H +ATOM 198 HW2 SOL 65 20.392 31.050 17.337 1.00 0.00 H +ATOM 199 OW SOL 66 15.661 24.773 31.063 1.00 0.00 O +ATOM 200 HW1 SOL 66 15.729 24.124 30.306 1.00 0.00 H +ATOM 201 HW2 SOL 66 15.321 25.607 30.629 1.00 0.00 H +ATOM 202 OW SOL 67 25.005 27.999 10.964 1.00 0.00 O +ATOM 203 HW1 SOL 67 25.289 28.514 10.155 1.00 0.00 H +ATOM 204 HW2 SOL 67 24.617 27.159 10.584 1.00 0.00 H +ATOM 205 OW SOL 68 23.912 25.698 23.933 1.00 0.00 O +ATOM 206 HW1 SOL 68 23.423 25.068 24.535 1.00 0.00 H +ATOM 207 HW2 SOL 68 24.848 25.346 23.932 1.00 0.00 H +ATOM 208 OW SOL 69 7.050 20.594 15.260 1.00 0.00 O +ATOM 209 HW1 SOL 69 6.133 20.372 15.590 1.00 0.00 H +ATOM 210 HW2 SOL 69 7.033 21.590 15.169 1.00 0.00 H +ATOM 211 OW SOL 70 10.707 29.314 23.961 1.00 0.00 O +ATOM 212 HW1 SOL 70 10.092 28.529 24.042 1.00 0.00 H +ATOM 213 HW2 SOL 70 10.103 30.057 23.672 1.00 0.00 H +ATOM 214 OW SOL 71 20.974 26.571 12.738 1.00 0.00 O +ATOM 215 HW1 SOL 71 21.250 26.511 11.779 1.00 0.00 H +ATOM 216 HW2 SOL 71 20.503 27.452 12.792 1.00 0.00 H +ATOM 217 OW SOL 72 19.050 11.882 24.746 1.00 0.00 O +ATOM 218 HW1 SOL 72 18.512 11.125 24.374 1.00 0.00 H +ATOM 219 HW2 SOL 72 19.945 11.769 24.315 1.00 0.00 H +ATOM 220 OW SOL 73 16.829 19.778 32.330 1.00 0.00 O +ATOM 221 HW1 SOL 73 16.123 20.115 32.953 1.00 0.00 H +ATOM 222 HW2 SOL 73 17.160 20.606 31.878 1.00 0.00 H +ATOM 223 OW SOL 74 27.194 11.819 10.655 1.00 0.00 O +ATOM 224 HW1 SOL 74 27.283 11.033 11.266 1.00 0.00 H +ATOM 225 HW2 SOL 74 26.907 12.560 11.262 1.00 0.00 H +ATOM 226 OW SOL 75 9.143 26.922 18.015 1.00 0.00 O +ATOM 227 HW1 SOL 75 9.732 26.265 18.486 1.00 0.00 H +ATOM 228 HW2 SOL 75 8.240 26.494 18.047 1.00 0.00 H +ATOM 229 OW SOL 76 24.798 18.634 30.721 1.00 0.00 O +ATOM 230 HW1 SOL 76 24.248 18.074 30.101 1.00 0.00 H +ATOM 231 HW2 SOL 76 25.641 18.795 30.208 1.00 0.00 H +ATOM 232 OW SOL 77 19.713 11.078 9.455 1.00 0.00 O +ATOM 233 HW1 SOL 77 19.886 10.367 10.137 1.00 0.00 H +ATOM 234 HW2 SOL 77 19.629 11.912 10.000 1.00 0.00 H +ATOM 235 OW SOL 78 19.949 16.434 18.234 1.00 0.00 O +ATOM 236 HW1 SOL 78 20.849 16.785 17.978 1.00 0.00 H +ATOM 237 HW2 SOL 78 19.360 16.720 17.479 1.00 0.00 H +ATOM 238 OW SOL 79 26.100 20.094 24.860 1.00 0.00 O +ATOM 239 HW1 SOL 79 25.929 20.125 23.875 1.00 0.00 H +ATOM 240 HW2 SOL 79 27.079 19.902 24.923 1.00 0.00 H +ATOM 241 OW SOL 80 28.245 23.176 16.401 1.00 0.00 O +ATOM 242 HW1 SOL 80 29.089 23.075 16.928 1.00 0.00 H +ATOM 243 HW2 SOL 80 27.898 22.241 16.330 1.00 0.00 H +ATOM 244 OW SOL 81 23.429 7.658 15.115 1.00 0.00 O +ATOM 245 HW1 SOL 81 23.809 7.098 14.379 1.00 0.00 H +ATOM 246 HW2 SOL 81 22.872 8.334 14.633 1.00 0.00 H +ATOM 247 OW SOL 82 10.552 26.955 16.715 1.00 0.00 O +ATOM 248 HW1 SOL 82 10.884 27.105 15.784 1.00 0.00 H +ATOM 249 HW2 SOL 82 10.537 27.873 17.111 1.00 0.00 H +ATOM 250 OW SOL 83 16.927 19.868 15.041 1.00 0.00 O +ATOM 251 HW1 SOL 83 17.297 20.069 14.134 1.00 0.00 H +ATOM 252 HW2 SOL 83 17.447 19.066 15.335 1.00 0.00 H +ATOM 253 OW SOL 84 13.998 26.748 24.005 1.00 0.00 O +ATOM 254 HW1 SOL 84 13.596 25.972 23.519 1.00 0.00 H +ATOM 255 HW2 SOL 84 13.297 27.458 23.937 1.00 0.00 H +ATOM 256 OW SOL 85 14.352 31.295 25.838 1.00 0.00 O +ATOM 257 HW1 SOL 85 13.403 31.109 25.586 1.00 0.00 H +ATOM 258 HW2 SOL 85 14.735 31.719 25.018 1.00 0.00 H +ATOM 259 OW SOL 86 25.245 18.847 22.053 1.00 0.00 O +ATOM 260 HW1 SOL 86 24.739 19.112 22.874 1.00 0.00 H +ATOM 261 HW2 SOL 86 24.714 18.083 21.686 1.00 0.00 H +ATOM 262 OW SOL 87 18.110 19.707 19.148 1.00 0.00 O +ATOM 263 HW1 SOL 87 18.008 20.702 19.124 1.00 0.00 H +ATOM 264 HW2 SOL 87 17.670 19.405 18.303 1.00 0.00 H +ATOM 265 OW SOL 88 18.407 29.100 15.428 1.00 0.00 O +ATOM 266 HW1 SOL 88 17.629 28.693 15.907 1.00 0.00 H +ATOM 267 HW2 SOL 88 18.057 29.264 14.506 1.00 0.00 H +ATOM 268 OW SOL 89 21.496 27.940 30.924 1.00 0.00 O +ATOM 269 HW1 SOL 89 22.219 28.126 31.589 1.00 0.00 H +ATOM 270 HW2 SOL 89 21.009 27.160 31.317 1.00 0.00 H +ATOM 271 OW SOL 90 21.396 23.151 19.398 1.00 0.00 O +ATOM 272 HW1 SOL 90 22.203 22.959 18.839 1.00 0.00 H +ATOM 273 HW2 SOL 90 21.351 24.150 19.414 1.00 0.00 H +ATOM 274 OW SOL 91 32.625 27.206 21.159 1.00 0.00 O +ATOM 275 HW1 SOL 91 32.437 26.355 21.649 1.00 0.00 H +ATOM 276 HW2 SOL 91 31.757 27.700 21.202 1.00 0.00 H +ATOM 277 OW SOL 92 28.432 18.158 21.287 1.00 0.00 O +ATOM 278 HW1 SOL 92 28.045 18.046 20.373 1.00 0.00 H +ATOM 279 HW2 SOL 92 27.657 17.989 21.895 1.00 0.00 H +ATOM 280 OW SOL 93 21.854 13.532 15.062 1.00 0.00 O +ATOM 281 HW1 SOL 93 22.622 14.072 15.406 1.00 0.00 H +ATOM 282 HW2 SOL 93 21.496 13.083 15.881 1.00 0.00 H +ATOM 283 OW SOL 94 24.782 18.353 11.187 1.00 0.00 O +ATOM 284 HW1 SOL 94 25.623 17.860 10.966 1.00 0.00 H +ATOM 285 HW2 SOL 94 24.721 19.048 10.471 1.00 0.00 H +ATOM 286 OW SOL 95 18.737 27.913 27.854 1.00 0.00 O +ATOM 287 HW1 SOL 95 19.078 27.134 28.380 1.00 0.00 H +ATOM 288 HW2 SOL 95 18.398 28.541 28.555 1.00 0.00 H +ATOM 289 OW SOL 96 18.869 14.640 29.839 1.00 0.00 O +ATOM 290 HW1 SOL 96 17.889 14.819 29.925 1.00 0.00 H +ATOM 291 HW2 SOL 96 19.162 14.476 30.781 1.00 0.00 H +ATOM 292 OW SOL 97 15.633 29.145 19.667 1.00 0.00 O +ATOM 293 HW1 SOL 97 16.374 28.912 20.297 1.00 0.00 H +ATOM 294 HW2 SOL 97 14.874 29.383 20.273 1.00 0.00 H +ATOM 295 OW SOL 98 17.231 13.661 27.274 1.00 0.00 O +ATOM 296 HW1 SOL 98 17.386 14.182 28.113 1.00 0.00 H +ATOM 297 HW2 SOL 98 17.027 12.739 27.603 1.00 0.00 H +ATOM 298 OW SOL 99 22.474 9.875 11.065 1.00 0.00 O +ATOM 299 HW1 SOL 99 22.471 10.847 10.828 1.00 0.00 H +ATOM 300 HW2 SOL 99 23.197 9.495 10.488 1.00 0.00 H +ATOM 301 OW SOL 100 9.546 17.626 27.369 1.00 0.00 O +ATOM 302 HW1 SOL 100 9.197 18.507 27.050 1.00 0.00 H +ATOM 303 HW2 SOL 100 9.858 17.179 26.530 1.00 0.00 H +ATOM 304 OW SOL 101 29.435 20.599 25.289 1.00 0.00 O +ATOM 305 HW1 SOL 101 29.100 21.122 24.506 1.00 0.00 H +ATOM 306 HW2 SOL 101 29.952 19.852 24.871 1.00 0.00 H +ATOM 307 OW SOL 102 16.859 24.623 17.953 1.00 0.00 O +ATOM 308 HW1 SOL 102 16.278 24.398 17.171 1.00 0.00 H +ATOM 309 HW2 SOL 102 17.749 24.814 17.538 1.00 0.00 H +ATOM 310 OW SOL 103 22.411 17.494 8.922 1.00 0.00 O +ATOM 311 HW1 SOL 103 22.525 17.755 7.964 1.00 0.00 H +ATOM 312 HW2 SOL 103 23.034 16.721 9.033 1.00 0.00 H +ATOM 313 OW SOL 104 27.718 17.918 18.028 1.00 0.00 O +ATOM 314 HW1 SOL 104 27.794 18.719 18.621 1.00 0.00 H +ATOM 315 HW2 SOL 104 26.973 17.390 18.437 1.00 0.00 H +ATOM 316 OW SOL 105 19.428 28.867 22.791 1.00 0.00 O +ATOM 317 HW1 SOL 105 20.268 29.090 23.285 1.00 0.00 H +ATOM 318 HW2 SOL 105 18.738 28.811 23.513 1.00 0.00 H +ATOM 319 OW SOL 106 10.198 24.333 21.376 1.00 0.00 O +ATOM 320 HW1 SOL 106 10.435 23.555 21.958 1.00 0.00 H +ATOM 321 HW2 SOL 106 10.262 25.117 21.992 1.00 0.00 H +ATOM 322 OW SOL 107 22.196 18.465 31.449 1.00 0.00 O +ATOM 323 HW1 SOL 107 22.006 17.752 30.774 1.00 0.00 H +ATOM 324 HW2 SOL 107 22.312 19.289 30.895 1.00 0.00 H +ATOM 325 OW SOL 108 19.177 16.695 28.844 1.00 0.00 O +ATOM 326 HW1 SOL 108 18.541 17.348 29.254 1.00 0.00 H +ATOM 327 HW2 SOL 108 18.616 16.205 28.178 1.00 0.00 H +ATOM 328 OW SOL 109 14.256 13.056 21.586 1.00 0.00 O +ATOM 329 HW1 SOL 109 14.417 12.261 21.002 1.00 0.00 H +ATOM 330 HW2 SOL 109 13.308 13.307 21.387 1.00 0.00 H +ATOM 331 OW SOL 110 19.769 17.841 19.874 1.00 0.00 O +ATOM 332 HW1 SOL 110 20.206 17.669 20.757 1.00 0.00 H +ATOM 333 HW2 SOL 110 18.942 18.349 20.116 1.00 0.00 H +ATOM 334 OW SOL 111 19.177 24.021 24.409 1.00 0.00 O +ATOM 335 HW1 SOL 111 18.930 24.860 24.895 1.00 0.00 H +ATOM 336 HW2 SOL 111 19.348 23.365 25.144 1.00 0.00 H +ATOM 337 OW SOL 112 13.128 19.682 21.718 1.00 0.00 O +ATOM 338 HW1 SOL 112 12.916 20.560 21.288 1.00 0.00 H +ATOM 339 HW2 SOL 112 13.991 19.413 21.292 1.00 0.00 H +ATOM 340 OW SOL 113 24.265 10.766 24.493 1.00 0.00 O +ATOM 341 HW1 SOL 113 24.149 11.305 25.328 1.00 0.00 H +ATOM 342 HW2 SOL 113 24.889 10.035 24.769 1.00 0.00 H +ATOM 343 OW SOL 114 15.224 12.544 26.191 1.00 0.00 O +ATOM 344 HW1 SOL 114 14.815 12.639 25.284 1.00 0.00 H +ATOM 345 HW2 SOL 114 15.905 11.822 26.067 1.00 0.00 H +ATOM 346 OW SOL 115 16.171 28.128 25.166 1.00 0.00 O +ATOM 347 HW1 SOL 115 15.398 28.548 25.641 1.00 0.00 H +ATOM 348 HW2 SOL 115 16.066 27.153 25.360 1.00 0.00 H +ATOM 349 OW SOL 116 16.179 7.973 18.838 1.00 0.00 O +ATOM 350 HW1 SOL 116 15.811 8.610 19.516 1.00 0.00 H +ATOM 351 HW2 SOL 116 17.002 7.611 19.277 1.00 0.00 H +ATOM 352 OW SOL 117 14.860 10.741 22.956 1.00 0.00 O +ATOM 353 HW1 SOL 117 14.672 10.505 22.002 1.00 0.00 H +ATOM 354 HW2 SOL 117 14.057 11.269 23.231 1.00 0.00 H +ATOM 355 OW SOL 118 20.264 22.364 7.812 1.00 0.00 O +ATOM 356 HW1 SOL 118 20.097 22.151 6.850 1.00 0.00 H +ATOM 357 HW2 SOL 118 21.123 21.893 8.013 1.00 0.00 H +ATOM 358 OW SOL 119 14.432 13.841 28.501 1.00 0.00 O +ATOM 359 HW1 SOL 119 14.895 13.802 27.616 1.00 0.00 H +ATOM 360 HW2 SOL 119 13.754 13.108 28.445 1.00 0.00 H +ATOM 361 OW SOL 120 23.949 28.612 28.421 1.00 0.00 O +ATOM 362 HW1 SOL 120 23.700 29.051 29.285 1.00 0.00 H +ATOM 363 HW2 SOL 120 23.114 28.673 27.876 1.00 0.00 H +ATOM 364 OW SOL 121 24.860 26.234 15.593 1.00 0.00 O +ATOM 365 HW1 SOL 121 24.021 26.709 15.327 1.00 0.00 H +ATOM 366 HW2 SOL 121 24.678 25.941 16.531 1.00 0.00 H +ATOM 367 OW SOL 122 13.994 20.898 31.066 1.00 0.00 O +ATOM 368 HW1 SOL 122 14.720 21.484 30.705 1.00 0.00 H +ATOM 369 HW2 SOL 122 14.403 20.493 31.884 1.00 0.00 H +ATOM 370 OW SOL 123 19.763 31.059 19.445 1.00 0.00 O +ATOM 371 HW1 SOL 123 18.818 31.118 19.767 1.00 0.00 H +ATOM 372 HW2 SOL 123 20.274 30.793 20.262 1.00 0.00 H +ATOM 373 OW SOL 124 15.319 22.439 27.337 1.00 0.00 O +ATOM 374 HW1 SOL 124 15.956 23.111 27.716 1.00 0.00 H +ATOM 375 HW2 SOL 124 14.687 22.262 28.091 1.00 0.00 H +ATOM 376 OW SOL 125 22.320 32.061 22.179 1.00 0.00 O +ATOM 377 HW1 SOL 125 22.491 31.137 21.839 1.00 0.00 H +ATOM 378 HW2 SOL 125 22.019 32.560 21.367 1.00 0.00 H +ATOM 379 OW SOL 126 27.110 12.879 27.942 1.00 0.00 O +ATOM 380 HW1 SOL 126 26.163 12.568 27.865 1.00 0.00 H +ATOM 381 HW2 SOL 126 27.090 13.507 28.719 1.00 0.00 H +ATOM 382 OW SOL 127 9.308 20.552 15.865 1.00 0.00 O +ATOM 383 HW1 SOL 127 8.830 21.419 15.729 1.00 0.00 H +ATOM 384 HW2 SOL 127 9.870 20.716 16.675 1.00 0.00 H +ATOM 385 OW SOL 128 8.347 18.938 14.159 1.00 0.00 O +ATOM 386 HW1 SOL 128 9.293 18.804 13.864 1.00 0.00 H +ATOM 387 HW2 SOL 128 8.389 18.811 15.149 1.00 0.00 H +ATOM 388 OW SOL 129 24.213 29.125 21.625 1.00 0.00 O +ATOM 389 HW1 SOL 129 23.525 29.555 21.040 1.00 0.00 H +ATOM 390 HW2 SOL 129 25.014 29.053 21.031 1.00 0.00 H +ATOM 391 OW SOL 130 15.833 23.752 32.917 1.00 0.00 O +ATOM 392 HW1 SOL 130 14.936 24.157 32.743 1.00 0.00 H +ATOM 393 HW2 SOL 130 15.904 23.030 32.229 1.00 0.00 H +ATOM 394 OW SOL 131 16.075 23.397 13.754 1.00 0.00 O +ATOM 395 HW1 SOL 131 16.295 24.212 14.289 1.00 0.00 H +ATOM 396 HW2 SOL 131 16.944 22.904 13.705 1.00 0.00 H +ATOM 397 OW SOL 132 20.326 20.875 18.699 1.00 0.00 O +ATOM 398 HW1 SOL 132 20.765 21.712 18.372 1.00 0.00 H +ATOM 399 HW2 SOL 132 20.345 20.271 17.903 1.00 0.00 H +ATOM 400 OW SOL 133 9.929 15.192 16.898 1.00 0.00 O +ATOM 401 HW1 SOL 133 10.630 15.898 16.998 1.00 0.00 H +ATOM 402 HW2 SOL 133 9.460 15.197 17.781 1.00 0.00 H +ATOM 403 OW SOL 134 16.787 20.325 25.209 1.00 0.00 O +ATOM 404 HW1 SOL 134 16.624 20.233 26.192 1.00 0.00 H +ATOM 405 HW2 SOL 134 17.637 20.849 25.159 1.00 0.00 H +ATOM 406 OW SOL 135 17.520 21.373 23.048 1.00 0.00 O +ATOM 407 HW1 SOL 135 16.601 21.519 23.412 1.00 0.00 H +ATOM 408 HW2 SOL 135 17.589 22.039 22.305 1.00 0.00 H +ATOM 409 OW SOL 136 23.555 18.200 32.700 1.00 0.00 O +ATOM 410 HW1 SOL 136 23.865 19.126 32.915 1.00 0.00 H +ATOM 411 HW2 SOL 136 23.912 17.651 33.456 1.00 0.00 H +ATOM 412 OW SOL 137 23.805 17.377 24.654 1.00 0.00 O +ATOM 413 HW1 SOL 137 22.966 16.841 24.563 1.00 0.00 H +ATOM 414 HW2 SOL 137 24.198 17.057 25.515 1.00 0.00 H +ATOM 415 OW SOL 138 26.351 32.443 20.268 1.00 0.00 O +ATOM 416 HW1 SOL 138 25.929 32.467 19.362 1.00 0.00 H +ATOM 417 HW2 SOL 138 26.686 31.505 20.348 1.00 0.00 H +ATOM 418 OW SOL 139 29.387 20.828 17.230 1.00 0.00 O +ATOM 419 HW1 SOL 139 28.756 20.608 17.974 1.00 0.00 H +ATOM 420 HW2 SOL 139 29.627 19.934 16.852 1.00 0.00 H +ATOM 421 OW SOL 140 14.191 23.512 23.343 1.00 0.00 O +ATOM 422 HW1 SOL 140 14.176 23.411 22.348 1.00 0.00 H +ATOM 423 HW2 SOL 140 14.034 22.582 23.676 1.00 0.00 H +ATOM 424 OW SOL 141 15.756 15.625 22.699 1.00 0.00 O +ATOM 425 HW1 SOL 141 15.667 16.593 22.933 1.00 0.00 H +ATOM 426 HW2 SOL 141 15.942 15.186 23.577 1.00 0.00 H +ATOM 427 OW SOL 142 20.510 13.333 11.927 1.00 0.00 O +ATOM 428 HW1 SOL 142 20.283 14.306 11.925 1.00 0.00 H +ATOM 429 HW2 SOL 142 20.679 13.131 12.892 1.00 0.00 H +ATOM 430 OW SOL 143 24.585 21.862 22.891 1.00 0.00 O +ATOM 431 HW1 SOL 143 24.215 21.242 23.583 1.00 0.00 H +ATOM 432 HW2 SOL 143 24.284 21.457 22.027 1.00 0.00 H +ATOM 433 OW SOL 144 19.090 26.889 31.259 1.00 0.00 O +ATOM 434 HW1 SOL 144 18.787 27.543 30.565 1.00 0.00 H +ATOM 435 HW2 SOL 144 19.301 27.464 32.049 1.00 0.00 H +ATOM 436 OW SOL 145 7.500 15.159 18.426 1.00 0.00 O +ATOM 437 HW1 SOL 145 8.026 14.423 18.852 1.00 0.00 H +ATOM 438 HW2 SOL 145 7.359 15.810 19.171 1.00 0.00 H +ATOM 439 OW SOL 146 27.618 20.029 10.797 1.00 0.00 O +ATOM 440 HW1 SOL 146 28.084 19.652 9.998 1.00 0.00 H +ATOM 441 HW2 SOL 146 26.728 19.574 10.788 1.00 0.00 H +ATOM 442 OW SOL 147 11.282 12.159 12.611 1.00 0.00 O +ATOM 443 HW1 SOL 147 11.736 11.951 13.478 1.00 0.00 H +ATOM 444 HW2 SOL 147 10.338 11.869 12.764 1.00 0.00 H +ATOM 445 OW SOL 148 15.008 16.634 8.329 1.00 0.00 O +ATOM 446 HW1 SOL 148 14.565 17.240 8.990 1.00 0.00 H +ATOM 447 HW2 SOL 148 14.744 17.017 7.444 1.00 0.00 H +ATOM 448 OW SOL 149 29.329 17.460 13.545 1.00 0.00 O +ATOM 449 HW1 SOL 149 29.799 16.662 13.921 1.00 0.00 H +ATOM 450 HW2 SOL 149 29.197 18.052 14.340 1.00 0.00 H +ATOM 451 OW SOL 150 11.143 29.847 21.994 1.00 0.00 O +ATOM 452 HW1 SOL 150 11.288 29.066 21.386 1.00 0.00 H +ATOM 453 HW2 SOL 150 11.125 30.629 21.372 1.00 0.00 H +ATOM 454 OW SOL 151 12.115 21.477 18.277 1.00 0.00 O +ATOM 455 HW1 SOL 151 13.049 21.751 18.052 1.00 0.00 H +ATOM 456 HW2 SOL 151 11.688 21.338 17.383 1.00 0.00 H +ATOM 457 OW SOL 152 22.610 13.864 17.470 1.00 0.00 O +ATOM 458 HW1 SOL 152 22.705 12.875 17.359 1.00 0.00 H +ATOM 459 HW2 SOL 152 22.548 13.985 18.461 1.00 0.00 H +ATOM 460 OW SOL 153 29.100 16.537 16.520 1.00 0.00 O +ATOM 461 HW1 SOL 153 28.138 16.665 16.280 1.00 0.00 H +ATOM 462 HW2 SOL 153 29.337 15.667 16.089 1.00 0.00 H +ATOM 463 OW SOL 154 12.381 21.642 14.486 1.00 0.00 O +ATOM 464 HW1 SOL 154 13.077 20.974 14.750 1.00 0.00 H +ATOM 465 HW2 SOL 154 11.884 21.814 15.337 1.00 0.00 H +ATOM 466 OW SOL 155 31.757 13.163 21.010 1.00 0.00 O +ATOM 467 HW1 SOL 155 31.139 13.597 21.665 1.00 0.00 H +ATOM 468 HW2 SOL 155 32.466 12.758 21.587 1.00 0.00 H +ATOM 469 OW SOL 156 21.536 18.257 25.616 1.00 0.00 O +ATOM 470 HW1 SOL 156 21.932 18.565 26.481 1.00 0.00 H +ATOM 471 HW2 SOL 156 22.086 18.726 24.925 1.00 0.00 H +ATOM 472 OW SOL 157 20.543 27.375 25.907 1.00 0.00 O +ATOM 473 HW1 SOL 157 19.895 26.941 26.533 1.00 0.00 H +ATOM 474 HW2 SOL 157 21.169 27.861 26.515 1.00 0.00 H +ATOM 475 OW SOL 158 13.721 27.318 16.382 1.00 0.00 O +ATOM 476 HW1 SOL 158 12.766 27.561 16.555 1.00 0.00 H +ATOM 477 HW2 SOL 158 14.081 27.115 17.292 1.00 0.00 H +ATOM 478 OW SOL 159 11.109 14.336 28.727 1.00 0.00 O +ATOM 479 HW1 SOL 159 10.922 15.263 29.051 1.00 0.00 H +ATOM 480 HW2 SOL 159 11.994 14.116 29.138 1.00 0.00 H +ATOM 481 OW SOL 160 7.998 25.909 14.509 1.00 0.00 O +ATOM 482 HW1 SOL 160 7.826 25.064 14.002 1.00 0.00 H +ATOM 483 HW2 SOL 160 8.506 26.475 13.860 1.00 0.00 H +ATOM 484 OW SOL 161 25.404 24.209 13.944 1.00 0.00 O +ATOM 485 HW1 SOL 161 25.354 23.381 14.502 1.00 0.00 H +ATOM 486 HW2 SOL 161 26.173 24.712 14.336 1.00 0.00 H +ATOM 487 OW SOL 162 24.844 25.891 26.881 1.00 0.00 O +ATOM 488 HW1 SOL 162 25.424 25.089 27.018 1.00 0.00 H +ATOM 489 HW2 SOL 162 24.491 25.772 25.953 1.00 0.00 H +ATOM 490 OW SOL 163 14.619 20.558 23.171 1.00 0.00 O +ATOM 491 HW1 SOL 163 15.041 20.548 24.077 1.00 0.00 H +ATOM 492 HW2 SOL 163 13.641 20.481 23.366 1.00 0.00 H +ATOM 493 OW SOL 164 27.083 10.805 27.618 1.00 0.00 O +ATOM 494 HW1 SOL 164 27.958 10.356 27.439 1.00 0.00 H +ATOM 495 HW2 SOL 164 26.964 10.702 28.606 1.00 0.00 H +ATOM 496 OW SOL 165 23.957 28.645 23.912 1.00 0.00 O +ATOM 497 HW1 SOL 165 23.636 27.724 23.693 1.00 0.00 H +ATOM 498 HW2 SOL 165 24.334 28.551 24.833 1.00 0.00 H +ATOM 499 OW SOL 166 21.857 28.095 24.745 1.00 0.00 O +ATOM 500 HW1 SOL 166 21.651 27.780 23.818 1.00 0.00 H +ATOM 501 HW2 SOL 166 22.393 27.346 25.134 1.00 0.00 H +ATOM 502 OW SOL 167 14.267 8.489 17.721 1.00 0.00 O +ATOM 503 HW1 SOL 167 14.806 9.323 17.839 1.00 0.00 H +ATOM 504 HW2 SOL 167 14.352 8.289 16.745 1.00 0.00 H +ATOM 505 OW SOL 168 15.230 32.590 23.368 1.00 0.00 O +ATOM 506 HW1 SOL 168 15.697 33.435 23.630 1.00 0.00 H +ATOM 507 HW2 SOL 168 15.330 32.564 22.374 1.00 0.00 H +ATOM 508 OW SOL 169 20.692 18.024 12.789 1.00 0.00 O +ATOM 509 HW1 SOL 169 20.383 17.682 13.676 1.00 0.00 H +ATOM 510 HW2 SOL 169 21.344 17.331 12.483 1.00 0.00 H +ATOM 511 OW SOL 170 20.941 14.283 32.482 1.00 0.00 O +ATOM 512 HW1 SOL 170 20.807 15.094 31.913 1.00 0.00 H +ATOM 513 HW2 SOL 170 21.798 13.896 32.144 1.00 0.00 H +ATOM 514 OW SOL 171 20.572 24.087 21.759 1.00 0.00 O +ATOM 515 HW1 SOL 171 20.177 24.703 21.078 1.00 0.00 H +ATOM 516 HW2 SOL 171 21.047 23.401 21.209 1.00 0.00 H +ATOM 517 OW SOL 172 27.011 21.983 12.689 1.00 0.00 O +ATOM 518 HW1 SOL 172 26.589 21.796 13.576 1.00 0.00 H +ATOM 519 HW2 SOL 172 27.502 21.138 12.478 1.00 0.00 H +ATOM 520 OW SOL 173 27.873 21.492 26.173 1.00 0.00 O +ATOM 521 HW1 SOL 173 28.092 21.918 27.051 1.00 0.00 H +ATOM 522 HW2 SOL 173 26.908 21.715 26.036 1.00 0.00 H +ATOM 523 OW SOL 174 18.801 23.348 22.703 1.00 0.00 O +ATOM 524 HW1 SOL 174 18.700 24.180 22.157 1.00 0.00 H +ATOM 525 HW2 SOL 174 19.279 22.720 22.089 1.00 0.00 H +ATOM 526 OW SOL 175 28.842 13.423 18.022 1.00 0.00 O +ATOM 527 HW1 SOL 175 28.740 12.648 18.646 1.00 0.00 H +ATOM 528 HW2 SOL 175 28.519 14.202 18.559 1.00 0.00 H +ATOM 529 OW SOL 176 25.404 27.238 13.894 1.00 0.00 O +ATOM 530 HW1 SOL 176 25.057 28.141 13.642 1.00 0.00 H +ATOM 531 HW2 SOL 176 25.068 26.644 13.164 1.00 0.00 H +ATOM 532 OW SOL 177 13.648 31.004 20.523 1.00 0.00 O +ATOM 533 HW1 SOL 177 14.154 31.859 20.403 1.00 0.00 H +ATOM 534 HW2 SOL 177 13.311 30.798 19.605 1.00 0.00 H +ATOM 535 OW SOL 178 14.229 17.416 17.143 1.00 0.00 O +ATOM 536 HW1 SOL 178 13.948 16.941 16.310 1.00 0.00 H +ATOM 537 HW2 SOL 178 15.227 17.369 17.117 1.00 0.00 H +ATOM 538 OW SOL 179 15.646 10.903 29.696 1.00 0.00 O +ATOM 539 HW1 SOL 179 16.138 11.535 29.097 1.00 0.00 H +ATOM 540 HW2 SOL 179 16.141 10.966 30.562 1.00 0.00 H +ATOM 541 OW SOL 180 19.621 22.063 14.117 1.00 0.00 O +ATOM 542 HW1 SOL 180 19.137 22.720 14.695 1.00 0.00 H +ATOM 543 HW2 SOL 180 19.979 21.395 14.768 1.00 0.00 H +ATOM 544 OW SOL 181 30.397 26.314 19.886 1.00 0.00 O +ATOM 545 HW1 SOL 181 30.779 26.155 20.796 1.00 0.00 H +ATOM 546 HW2 SOL 181 30.028 25.421 19.626 1.00 0.00 H +ATOM 547 OW SOL 182 19.674 13.424 22.478 1.00 0.00 O +ATOM 548 HW1 SOL 182 18.963 12.986 21.929 1.00 0.00 H +ATOM 549 HW2 SOL 182 20.211 13.934 21.806 1.00 0.00 H +ATOM 550 OW SOL 183 18.668 14.883 20.010 1.00 0.00 O +ATOM 551 HW1 SOL 183 18.273 14.187 20.610 1.00 0.00 H +ATOM 552 HW2 SOL 183 19.045 15.557 20.645 1.00 0.00 H +ATOM 553 OW SOL 184 17.034 29.023 9.488 1.00 0.00 O +ATOM 554 HW1 SOL 184 17.506 29.166 10.358 1.00 0.00 H +ATOM 555 HW2 SOL 184 17.634 28.392 8.995 1.00 0.00 H +ATOM 556 OW SOL 185 22.961 20.786 25.713 1.00 0.00 O +ATOM 557 HW1 SOL 185 22.731 20.546 24.770 1.00 0.00 H +ATOM 558 HW2 SOL 185 22.071 20.838 26.166 1.00 0.00 H +ATOM 559 OW SOL 186 26.286 17.329 31.213 1.00 0.00 O +ATOM 560 HW1 SOL 186 26.404 17.825 32.073 1.00 0.00 H +ATOM 561 HW2 SOL 186 26.241 16.371 31.498 1.00 0.00 H +ATOM 562 OW SOL 187 27.580 14.914 14.672 1.00 0.00 O +ATOM 563 HW1 SOL 187 27.811 14.051 15.121 1.00 0.00 H +ATOM 564 HW2 SOL 187 27.719 14.720 13.701 1.00 0.00 H +ATOM 565 OW SOL 188 23.031 33.085 25.667 1.00 0.00 O +ATOM 566 HW1 SOL 188 23.825 32.541 25.398 1.00 0.00 H +ATOM 567 HW2 SOL 188 22.449 33.071 24.854 1.00 0.00 H +ATOM 568 OW SOL 189 15.597 15.370 30.674 1.00 0.00 O +ATOM 569 HW1 SOL 189 15.625 16.152 31.297 1.00 0.00 H +ATOM 570 HW2 SOL 189 15.518 14.583 31.286 1.00 0.00 H +ATOM 571 OW SOL 190 16.883 26.648 31.638 1.00 0.00 O +ATOM 572 HW1 SOL 190 16.297 26.276 32.357 1.00 0.00 H +ATOM 573 HW2 SOL 190 16.832 27.637 31.780 1.00 0.00 H +ATOM 574 OW SOL 191 19.861 24.244 32.586 1.00 0.00 O +ATOM 575 HW1 SOL 191 19.950 23.992 31.623 1.00 0.00 H +ATOM 576 HW2 SOL 191 20.144 25.202 32.606 1.00 0.00 H +ATOM 577 OW SOL 192 15.257 9.758 26.764 1.00 0.00 O +ATOM 578 HW1 SOL 192 14.827 10.581 27.136 1.00 0.00 H +ATOM 579 HW2 SOL 192 16.212 10.027 26.639 1.00 0.00 H +ATOM 580 OW SOL 193 21.738 19.826 33.281 1.00 0.00 O +ATOM 581 HW1 SOL 193 22.076 20.323 32.483 1.00 0.00 H +ATOM 582 HW2 SOL 193 20.856 20.258 33.472 1.00 0.00 H +ATOM 583 OW SOL 194 10.469 18.366 28.899 1.00 0.00 O +ATOM 584 HW1 SOL 194 11.297 18.486 28.352 1.00 0.00 H +ATOM 585 HW2 SOL 194 10.007 19.250 28.826 1.00 0.00 H +ATOM 586 OW SOL 195 19.058 31.288 28.229 1.00 0.00 O +ATOM 587 HW1 SOL 195 18.137 31.553 28.515 1.00 0.00 H +ATOM 588 HW2 SOL 195 19.157 31.712 27.329 1.00 0.00 H +ATOM 589 OW SOL 196 15.716 28.774 16.471 1.00 0.00 O +ATOM 590 HW1 SOL 196 15.871 28.372 17.373 1.00 0.00 H +ATOM 591 HW2 SOL 196 14.924 29.367 16.610 1.00 0.00 H +ATOM 592 OW SOL 197 15.165 21.070 10.861 1.00 0.00 O +ATOM 593 HW1 SOL 197 14.773 20.723 11.713 1.00 0.00 H +ATOM 594 HW2 SOL 197 14.363 21.299 10.309 1.00 0.00 H +ATOM 595 OW SOL 198 18.682 30.296 17.929 1.00 0.00 O +ATOM 596 HW1 SOL 198 18.616 30.245 16.933 1.00 0.00 H +ATOM 597 HW2 SOL 198 19.420 29.658 18.149 1.00 0.00 H +ATOM 598 OW SOL 199 25.446 15.251 13.605 1.00 0.00 O +ATOM 599 HW1 SOL 199 25.367 14.695 12.778 1.00 0.00 H +ATOM 600 HW2 SOL 199 25.061 14.668 14.320 1.00 0.00 H +ATOM 601 OW SOL 200 25.596 23.079 27.017 1.00 0.00 O +ATOM 602 HW1 SOL 200 24.713 23.143 27.480 1.00 0.00 H +ATOM 603 HW2 SOL 200 26.235 22.861 27.754 1.00 0.00 H +ATOM 604 OW SOL 201 23.494 11.771 21.543 1.00 0.00 O +ATOM 605 HW1 SOL 201 23.982 12.630 21.693 1.00 0.00 H +ATOM 606 HW2 SOL 201 24.210 11.143 21.237 1.00 0.00 H +ATOM 607 OW SOL 202 26.800 29.112 25.566 1.00 0.00 O +ATOM 608 HW1 SOL 202 26.671 30.102 25.515 1.00 0.00 H +ATOM 609 HW2 SOL 202 26.164 28.828 26.284 1.00 0.00 H +ATOM 610 OW SOL 203 26.261 24.860 10.711 1.00 0.00 O +ATOM 611 HW1 SOL 203 26.533 25.358 11.534 1.00 0.00 H +ATOM 612 HW2 SOL 203 27.110 24.432 10.402 1.00 0.00 H +ATOM 613 OW SOL 204 9.456 24.988 15.424 1.00 0.00 O +ATOM 614 HW1 SOL 204 10.300 24.942 15.958 1.00 0.00 H +ATOM 615 HW2 SOL 204 8.761 25.229 16.101 1.00 0.00 H +ATOM 616 OW SOL 205 21.383 27.255 22.046 1.00 0.00 O +ATOM 617 HW1 SOL 205 20.602 26.772 21.650 1.00 0.00 H +ATOM 618 HW2 SOL 205 22.099 26.558 22.080 1.00 0.00 H +ATOM 619 OW SOL 206 14.538 22.985 19.831 1.00 0.00 O +ATOM 620 HW1 SOL 206 13.872 23.579 20.283 1.00 0.00 H +ATOM 621 HW2 SOL 206 15.176 22.748 20.563 1.00 0.00 H +ATOM 622 OW SOL 207 12.256 23.724 21.874 1.00 0.00 O +ATOM 623 HW1 SOL 207 12.712 24.484 22.336 1.00 0.00 H +ATOM 624 HW2 SOL 207 12.160 23.034 22.592 1.00 0.00 H +ATOM 625 OW SOL 208 17.301 22.623 16.712 1.00 0.00 O +ATOM 626 HW1 SOL 208 16.786 22.266 15.933 1.00 0.00 H +ATOM 627 HW2 SOL 208 16.708 22.435 17.494 1.00 0.00 H +ATOM 628 OW SOL 209 27.289 17.023 25.562 1.00 0.00 O +ATOM 629 HW1 SOL 209 27.950 17.324 26.250 1.00 0.00 H +ATOM 630 HW2 SOL 209 26.475 16.802 26.098 1.00 0.00 H +ATOM 631 OW SOL 210 12.046 11.028 23.486 1.00 0.00 O +ATOM 632 HW1 SOL 210 12.209 11.923 23.901 1.00 0.00 H +ATOM 633 HW2 SOL 210 11.256 11.184 22.893 1.00 0.00 H +ATOM 634 OW SOL 211 12.971 23.755 12.904 1.00 0.00 O +ATOM 635 HW1 SOL 211 13.462 22.993 13.326 1.00 0.00 H +ATOM 636 HW2 SOL 211 12.946 23.511 11.935 1.00 0.00 H +ATOM 637 OW SOL 212 18.713 14.967 23.853 1.00 0.00 O +ATOM 638 HW1 SOL 212 18.097 15.333 23.155 1.00 0.00 H +ATOM 639 HW2 SOL 212 18.527 13.985 23.839 1.00 0.00 H +ATOM 640 OW SOL 213 17.844 16.429 18.517 1.00 0.00 O +ATOM 641 HW1 SOL 213 17.744 15.500 18.162 1.00 0.00 H +ATOM 642 HW2 SOL 213 16.981 16.870 18.271 1.00 0.00 H +ATOM 643 OW SOL 214 26.348 27.255 19.389 1.00 0.00 O +ATOM 644 HW1 SOL 214 26.764 27.895 18.744 1.00 0.00 H +ATOM 645 HW2 SOL 214 26.129 27.826 20.180 1.00 0.00 H +ATOM 646 OW SOL 215 19.468 25.203 11.319 1.00 0.00 O +ATOM 647 HW1 SOL 215 19.836 25.775 10.587 1.00 0.00 H +ATOM 648 HW2 SOL 215 20.233 24.606 11.560 1.00 0.00 H +ATOM 649 OW SOL 216 24.482 16.998 15.713 1.00 0.00 O +ATOM 650 HW1 SOL 216 23.782 16.352 15.411 1.00 0.00 H +ATOM 651 HW2 SOL 216 23.957 17.723 16.159 1.00 0.00 H +ATOM 652 OW SOL 217 22.863 24.643 26.438 1.00 0.00 O +ATOM 653 HW1 SOL 217 23.205 23.713 26.305 1.00 0.00 H +ATOM 654 HW2 SOL 217 23.295 24.934 27.291 1.00 0.00 H +ATOM 655 OW SOL 218 16.581 23.137 9.018 1.00 0.00 O +ATOM 656 HW1 SOL 218 15.746 22.632 9.233 1.00 0.00 H +ATOM 657 HW2 SOL 218 16.633 23.826 9.740 1.00 0.00 H +ATOM 658 OW SOL 219 12.098 27.383 14.371 1.00 0.00 O +ATOM 659 HW1 SOL 219 11.253 27.822 14.067 1.00 0.00 H +ATOM 660 HW2 SOL 219 12.162 26.569 13.793 1.00 0.00 H +ATOM 661 OW SOL 220 18.497 10.087 28.018 1.00 0.00 O +ATOM 662 HW1 SOL 220 19.198 10.734 28.318 1.00 0.00 H +ATOM 663 HW2 SOL 220 17.867 10.652 27.485 1.00 0.00 H +ATOM 664 OW SOL 221 23.758 24.161 29.453 1.00 0.00 O +ATOM 665 HW1 SOL 221 24.089 23.218 29.494 1.00 0.00 H +ATOM 666 HW2 SOL 221 24.587 24.695 29.288 1.00 0.00 H +ATOM 667 OW SOL 222 21.864 13.608 29.368 1.00 0.00 O +ATOM 668 HW1 SOL 222 21.386 12.750 29.559 1.00 0.00 H +ATOM 669 HW2 SOL 222 21.214 14.121 28.809 1.00 0.00 H +ATOM 670 OW SOL 223 29.881 27.987 21.278 1.00 0.00 O +ATOM 671 HW1 SOL 223 30.280 28.463 22.060 1.00 0.00 H +ATOM 672 HW2 SOL 223 28.896 28.064 21.433 1.00 0.00 H +ATOM 673 OW SOL 224 14.384 27.766 12.575 1.00 0.00 O +ATOM 674 HW1 SOL 224 13.656 27.745 13.259 1.00 0.00 H +ATOM 675 HW2 SOL 224 15.210 27.928 13.114 1.00 0.00 H +ATOM 676 OW SOL 225 17.381 25.415 12.307 1.00 0.00 O +ATOM 677 HW1 SOL 225 16.685 25.906 11.784 1.00 0.00 H +ATOM 678 HW2 SOL 225 17.361 24.493 11.919 1.00 0.00 H +ATOM 679 OW SOL 226 18.771 26.327 16.968 1.00 0.00 O +ATOM 680 HW1 SOL 226 19.165 26.197 17.878 1.00 0.00 H +ATOM 681 HW2 SOL 226 19.149 25.570 16.436 1.00 0.00 H +ATOM 682 OW SOL 227 26.894 25.793 22.690 1.00 0.00 O +ATOM 683 HW1 SOL 227 27.095 26.573 23.283 1.00 0.00 H +ATOM 684 HW2 SOL 227 26.892 25.014 23.317 1.00 0.00 H +ATOM 685 OW SOL 228 29.615 14.551 22.456 1.00 0.00 O +ATOM 686 HW1 SOL 228 29.405 13.573 22.445 1.00 0.00 H +ATOM 687 HW2 SOL 228 29.346 14.860 21.544 1.00 0.00 H +ATOM 688 OW SOL 229 14.566 25.605 27.425 1.00 0.00 O +ATOM 689 HW1 SOL 229 14.245 25.596 26.478 1.00 0.00 H +ATOM 690 HW2 SOL 229 15.214 24.844 27.462 1.00 0.00 H +ATOM 691 OW SOL 230 20.391 25.772 30.067 1.00 0.00 O +ATOM 692 HW1 SOL 230 21.375 25.748 29.888 1.00 0.00 H +ATOM 693 HW2 SOL 230 20.078 24.864 29.790 1.00 0.00 H +ATOM 694 OW SOL 231 23.233 14.897 21.299 1.00 0.00 O +ATOM 695 HW1 SOL 231 22.260 14.863 21.070 1.00 0.00 H +ATOM 696 HW2 SOL 231 23.269 14.533 22.230 1.00 0.00 H +ATOM 697 OW SOL 232 13.951 14.271 26.024 1.00 0.00 O +ATOM 698 HW1 SOL 232 13.866 15.163 26.468 1.00 0.00 H +ATOM 699 HW2 SOL 232 13.345 13.682 26.559 1.00 0.00 H +ATOM 700 OW SOL 233 28.373 27.959 24.651 1.00 0.00 O +ATOM 701 HW1 SOL 233 27.950 28.614 24.025 1.00 0.00 H +ATOM 702 HW2 SOL 233 28.738 27.253 24.044 1.00 0.00 H +ATOM 703 OW SOL 234 25.500 16.383 23.895 1.00 0.00 O +ATOM 704 HW1 SOL 234 25.500 17.138 23.239 1.00 0.00 H +ATOM 705 HW2 SOL 234 24.639 15.909 23.710 1.00 0.00 H +ATOM 706 OW SOL 235 28.002 12.440 13.022 1.00 0.00 O +ATOM 707 HW1 SOL 235 28.815 12.998 12.852 1.00 0.00 H +ATOM 708 HW2 SOL 235 28.343 11.502 12.958 1.00 0.00 H +ATOM 709 OW SOL 236 18.282 22.984 28.431 1.00 0.00 O +ATOM 710 HW1 SOL 236 17.839 22.956 27.535 1.00 0.00 H +ATOM 711 HW2 SOL 236 17.744 22.345 28.980 1.00 0.00 H +ATOM 712 OW SOL 237 15.334 10.807 19.052 1.00 0.00 O +ATOM 713 HW1 SOL 237 16.230 10.739 18.613 1.00 0.00 H +ATOM 714 HW2 SOL 237 15.543 10.729 20.027 1.00 0.00 H +ATOM 715 OW SOL 238 26.453 20.193 17.035 1.00 0.00 O +ATOM 716 HW1 SOL 238 27.285 19.738 16.718 1.00 0.00 H +ATOM 717 HW2 SOL 238 26.145 20.706 16.234 1.00 0.00 H +ATOM 718 OW SOL 239 10.845 27.204 26.439 1.00 0.00 O +ATOM 719 HW1 SOL 239 11.492 26.526 26.787 1.00 0.00 H +ATOM 720 HW2 SOL 239 10.226 27.356 27.209 1.00 0.00 H +ATOM 721 OW SOL 240 23.318 20.552 29.910 1.00 0.00 O +ATOM 722 HW1 SOL 240 23.322 19.973 29.095 1.00 0.00 H +ATOM 723 HW2 SOL 240 24.208 20.374 30.330 1.00 0.00 H +ATOM 724 OW SOL 241 12.360 11.799 19.506 1.00 0.00 O +ATOM 725 HW1 SOL 241 11.587 12.232 19.969 1.00 0.00 H +ATOM 726 HW2 SOL 241 12.913 11.439 20.258 1.00 0.00 H +ATOM 727 OW SOL 242 10.015 16.482 23.582 1.00 0.00 O +ATOM 728 HW1 SOL 242 9.278 17.021 23.174 1.00 0.00 H +ATOM 729 HW2 SOL 242 10.842 16.856 23.162 1.00 0.00 H +ATOM 730 OW SOL 243 24.378 12.205 18.326 1.00 0.00 O +ATOM 731 HW1 SOL 243 24.260 11.939 19.283 1.00 0.00 H +ATOM 732 HW2 SOL 243 24.465 11.331 17.848 1.00 0.00 H +ATOM 733 OW SOL 244 27.338 13.664 23.454 1.00 0.00 O +ATOM 734 HW1 SOL 244 28.230 13.837 23.870 1.00 0.00 H +ATOM 735 HW2 SOL 244 27.455 13.969 22.509 1.00 0.00 H +ATOM 736 OW SOL 245 16.940 13.384 31.601 1.00 0.00 O +ATOM 737 HW1 SOL 245 17.109 13.112 30.654 1.00 0.00 H +ATOM 738 HW2 SOL 245 17.669 12.928 32.111 1.00 0.00 H +ATOM 739 OW SOL 246 32.005 13.657 23.624 1.00 0.00 O +ATOM 740 HW1 SOL 246 32.257 13.911 24.558 1.00 0.00 H +ATOM 741 HW2 SOL 246 31.963 14.533 23.145 1.00 0.00 H +ATOM 742 OW SOL 247 28.888 16.640 31.052 1.00 0.00 O +ATOM 743 HW1 SOL 247 28.877 16.525 30.058 1.00 0.00 H +ATOM 744 HW2 SOL 247 28.475 17.540 31.190 1.00 0.00 H +ATOM 745 OW SOL 248 30.517 21.634 27.971 1.00 0.00 O +ATOM 746 HW1 SOL 248 30.413 20.686 27.671 1.00 0.00 H +ATOM 747 HW2 SOL 248 29.614 21.868 28.330 1.00 0.00 H +ATOM 748 OW SOL 249 29.278 25.405 14.874 1.00 0.00 O +ATOM 749 HW1 SOL 249 30.211 25.764 14.901 1.00 0.00 H +ATOM 750 HW2 SOL 249 28.781 25.992 15.513 1.00 0.00 H +ATOM 751 OW SOL 250 28.968 21.899 14.796 1.00 0.00 O +ATOM 752 HW1 SOL 250 28.346 22.644 14.559 1.00 0.00 H +ATOM 753 HW2 SOL 250 28.495 21.082 14.467 1.00 0.00 H +ATOM 754 OW SOL 251 14.191 11.981 16.094 1.00 0.00 O +ATOM 755 HW1 SOL 251 14.407 12.074 15.122 1.00 0.00 H +ATOM 756 HW2 SOL 251 14.275 10.999 16.261 1.00 0.00 H +ATOM 757 OW SOL 252 17.788 32.955 15.832 1.00 0.00 O +ATOM 758 HW1 SOL 252 17.315 32.902 14.953 1.00 0.00 H +ATOM 759 HW2 SOL 252 18.279 33.824 15.785 1.00 0.00 H +ATOM 760 OW SOL 253 14.053 32.614 18.037 1.00 0.00 O +ATOM 761 HW1 SOL 253 14.707 32.156 18.638 1.00 0.00 H +ATOM 762 HW2 SOL 253 13.297 32.849 18.647 1.00 0.00 H +ATOM 763 OW SOL 254 15.162 6.761 17.608 1.00 0.00 O +ATOM 764 HW1 SOL 254 16.124 6.787 17.336 1.00 0.00 H +ATOM 765 HW2 SOL 254 15.183 6.326 18.508 1.00 0.00 H +ATOM 766 OW SOL 255 23.403 24.435 19.289 1.00 0.00 O +ATOM 767 HW1 SOL 255 22.966 24.938 20.034 1.00 0.00 H +ATOM 768 HW2 SOL 255 24.203 24.019 19.721 1.00 0.00 H +ATOM 769 OW SOL 256 11.933 18.281 8.865 1.00 0.00 O +ATOM 770 HW1 SOL 256 12.169 18.288 7.894 1.00 0.00 H +ATOM 771 HW2 SOL 256 11.288 17.520 8.945 1.00 0.00 H +ATOM 772 OW SOL 257 17.352 17.223 12.875 1.00 0.00 O +ATOM 773 HW1 SOL 257 17.075 17.788 12.098 1.00 0.00 H +ATOM 774 HW2 SOL 257 16.594 16.579 12.980 1.00 0.00 H +ATOM 775 OW SOL 258 20.845 31.014 24.506 1.00 0.00 O +ATOM 776 HW1 SOL 258 21.494 30.971 23.747 1.00 0.00 H +ATOM 777 HW2 SOL 258 21.299 31.607 25.171 1.00 0.00 H +ATOM 778 OW SOL 259 16.173 30.639 14.579 1.00 0.00 O +ATOM 779 HW1 SOL 259 17.087 31.003 14.755 1.00 0.00 H +ATOM 780 HW2 SOL 259 15.597 31.456 14.545 1.00 0.00 H +ATOM 781 OW SOL 260 26.861 14.882 24.781 1.00 0.00 O +ATOM 782 HW1 SOL 260 27.331 15.619 24.295 1.00 0.00 H +ATOM 783 HW2 SOL 260 27.066 15.066 25.742 1.00 0.00 H +ATOM 784 OW SOL 261 20.147 18.767 8.642 1.00 0.00 O +ATOM 785 HW1 SOL 261 19.932 18.177 7.865 1.00 0.00 H +ATOM 786 HW2 SOL 261 19.754 18.282 9.423 1.00 0.00 H +ATOM 787 OW SOL 262 16.330 11.853 15.027 1.00 0.00 O +ATOM 788 HW1 SOL 262 16.561 11.180 15.729 1.00 0.00 H +ATOM 789 HW2 SOL 262 16.187 12.696 15.546 1.00 0.00 H +ATOM 790 OW SOL 263 19.998 14.127 14.342 1.00 0.00 O +ATOM 791 HW1 SOL 263 19.093 13.932 13.964 1.00 0.00 H +ATOM 792 HW2 SOL 263 20.377 14.802 13.709 1.00 0.00 H +ATOM 793 OW SOL 264 15.286 6.974 21.690 1.00 0.00 O +ATOM 794 HW1 SOL 264 14.490 6.733 21.134 1.00 0.00 H +ATOM 795 HW2 SOL 264 15.987 7.198 21.013 1.00 0.00 H +ATOM 796 OW SOL 265 22.572 20.878 22.776 1.00 0.00 O +ATOM 797 HW1 SOL 265 22.895 20.110 22.224 1.00 0.00 H +ATOM 798 HW2 SOL 265 21.659 21.062 22.413 1.00 0.00 H +ATOM 799 OW SOL 266 13.021 22.353 8.271 1.00 0.00 O +ATOM 800 HW1 SOL 266 13.103 21.539 7.695 1.00 0.00 H +ATOM 801 HW2 SOL 266 12.965 23.103 7.612 1.00 0.00 H +ATOM 802 OW SOL 267 29.306 12.539 20.816 1.00 0.00 O +ATOM 803 HW1 SOL 267 29.850 13.011 20.123 1.00 0.00 H +ATOM 804 HW2 SOL 267 29.587 11.583 20.726 1.00 0.00 H +ATOM 805 OW SOL 268 27.591 8.306 19.715 1.00 0.00 O +ATOM 806 HW1 SOL 268 26.981 8.960 20.162 1.00 0.00 H +ATOM 807 HW2 SOL 268 28.102 7.902 20.473 1.00 0.00 H +ATOM 808 OW SOL 269 14.625 19.150 27.877 1.00 0.00 O +ATOM 809 HW1 SOL 269 14.905 19.901 28.474 1.00 0.00 H +ATOM 810 HW2 SOL 269 14.485 18.387 28.507 1.00 0.00 H +ATOM 811 OW SOL 270 15.053 18.138 11.940 1.00 0.00 O +ATOM 812 HW1 SOL 270 14.083 18.294 12.126 1.00 0.00 H +ATOM 813 HW2 SOL 270 15.179 18.501 11.017 1.00 0.00 H +ATOM 814 OW SOL 271 20.480 10.066 25.281 1.00 0.00 O +ATOM 815 HW1 SOL 271 20.492 10.653 26.090 1.00 0.00 H +ATOM 816 HW2 SOL 271 20.115 9.200 25.622 1.00 0.00 H +ATOM 817 OW SOL 272 16.687 16.821 21.152 1.00 0.00 O +ATOM 818 HW1 SOL 272 17.392 17.113 20.506 1.00 0.00 H +ATOM 819 HW2 SOL 272 16.033 16.326 20.580 1.00 0.00 H +ATOM 820 OW SOL 273 20.496 9.997 18.857 1.00 0.00 O +ATOM 821 HW1 SOL 273 19.529 9.992 19.113 1.00 0.00 H +ATOM 822 HW2 SOL 273 20.580 10.799 18.267 1.00 0.00 H +ATOM 823 OW SOL 274 25.891 27.591 29.791 1.00 0.00 O +ATOM 824 HW1 SOL 274 25.008 27.972 30.067 1.00 0.00 H +ATOM 825 HW2 SOL 274 26.443 27.649 30.622 1.00 0.00 H +ATOM 826 OW SOL 275 10.510 26.690 23.469 1.00 0.00 O +ATOM 827 HW1 SOL 275 9.710 26.679 24.068 1.00 0.00 H +ATOM 828 HW2 SOL 275 11.238 27.046 24.054 1.00 0.00 H +ATOM 829 OW SOL 276 25.856 13.235 20.210 1.00 0.00 O +ATOM 830 HW1 SOL 276 26.425 12.798 19.514 1.00 0.00 H +ATOM 831 HW2 SOL 276 25.294 13.876 19.686 1.00 0.00 H +ATOM 832 OW SOL 277 10.188 21.626 13.254 1.00 0.00 O +ATOM 833 HW1 SOL 277 10.108 20.717 12.847 1.00 0.00 H +ATOM 834 HW2 SOL 277 10.441 21.439 14.203 1.00 0.00 H +ATOM 835 OW SOL 278 13.376 16.662 19.239 1.00 0.00 O +ATOM 836 HW1 SOL 278 12.555 16.358 18.757 1.00 0.00 H +ATOM 837 HW2 SOL 278 13.509 17.597 18.911 1.00 0.00 H +ATOM 838 OW SOL 279 19.716 33.214 25.227 1.00 0.00 O +ATOM 839 HW1 SOL 279 20.555 33.286 25.766 1.00 0.00 H +ATOM 840 HW2 SOL 279 18.992 33.211 25.917 1.00 0.00 H +ATOM 841 OW SOL 280 21.318 16.043 23.168 1.00 0.00 O +ATOM 842 HW1 SOL 280 20.740 15.644 22.456 1.00 0.00 H +ATOM 843 HW2 SOL 280 21.291 15.365 23.902 1.00 0.00 H +ATOM 844 OW SOL 281 29.072 25.241 18.007 1.00 0.00 O +ATOM 845 HW1 SOL 281 29.017 24.363 18.482 1.00 0.00 H +ATOM 846 HW2 SOL 281 28.392 25.159 17.279 1.00 0.00 H +ATOM 847 OW SOL 282 16.906 12.470 24.437 1.00 0.00 O +ATOM 848 HW1 SOL 282 16.760 13.426 24.688 1.00 0.00 H +ATOM 849 HW2 SOL 282 17.418 12.526 23.580 1.00 0.00 H +ATOM 850 OW SOL 283 11.005 16.545 20.975 1.00 0.00 O +ATOM 851 HW1 SOL 283 11.185 17.280 20.321 1.00 0.00 H +ATOM 852 HW2 SOL 283 11.645 15.826 20.704 1.00 0.00 H +ATOM 853 OW SOL 284 19.808 19.268 16.414 1.00 0.00 O +ATOM 854 HW1 SOL 284 18.955 18.964 16.838 1.00 0.00 H +ATOM 855 HW2 SOL 284 19.515 19.632 15.530 1.00 0.00 H +ATOM 856 OW SOL 285 19.928 17.083 32.305 1.00 0.00 O +ATOM 857 HW1 SOL 285 19.062 17.537 32.093 1.00 0.00 H +ATOM 858 HW2 SOL 285 20.282 16.821 31.407 1.00 0.00 H +ATOM 859 OW SOL 286 21.167 10.656 13.563 1.00 0.00 O +ATOM 860 HW1 SOL 286 22.068 10.422 13.199 1.00 0.00 H +ATOM 861 HW2 SOL 286 20.751 11.196 12.831 1.00 0.00 H +ATOM 862 OW SOL 287 25.467 23.335 16.932 1.00 0.00 O +ATOM 863 HW1 SOL 287 25.022 24.043 16.383 1.00 0.00 H +ATOM 864 HW2 SOL 287 25.864 22.722 16.249 1.00 0.00 H +ATOM 865 OW SOL 288 11.779 10.659 26.429 1.00 0.00 O +ATOM 866 HW1 SOL 288 11.727 9.775 25.964 1.00 0.00 H +ATOM 867 HW2 SOL 288 11.701 11.322 25.684 1.00 0.00 H +ATOM 868 OW SOL 289 20.631 25.552 23.948 1.00 0.00 O +ATOM 869 HW1 SOL 289 20.171 26.439 23.917 1.00 0.00 H +ATOM 870 HW2 SOL 289 21.576 25.768 23.702 1.00 0.00 H +ATOM 871 OW SOL 290 31.043 16.337 17.275 1.00 0.00 O +ATOM 872 HW1 SOL 290 31.810 15.800 17.627 1.00 0.00 H +ATOM 873 HW2 SOL 290 30.548 16.609 18.100 1.00 0.00 H +ATOM 874 OW SOL 291 12.491 25.394 18.555 1.00 0.00 O +ATOM 875 HW1 SOL 291 11.721 25.934 18.215 1.00 0.00 H +ATOM 876 HW2 SOL 291 12.354 24.497 18.136 1.00 0.00 H +ATOM 877 OW SOL 292 25.292 13.571 16.035 1.00 0.00 O +ATOM 878 HW1 SOL 292 25.055 12.601 16.090 1.00 0.00 H +ATOM 879 HW2 SOL 292 24.754 13.987 16.769 1.00 0.00 H +ATOM 880 OW SOL 293 9.792 18.248 17.146 1.00 0.00 O +ATOM 881 HW1 SOL 293 10.249 17.869 17.951 1.00 0.00 H +ATOM 882 HW2 SOL 293 9.494 17.438 16.641 1.00 0.00 H +ATOM 883 OW SOL 294 17.876 26.066 14.738 1.00 0.00 O +ATOM 884 HW1 SOL 294 18.251 26.859 15.218 1.00 0.00 H +ATOM 885 HW2 SOL 294 17.107 26.444 14.222 1.00 0.00 H +ATOM 886 OW SOL 295 13.351 26.592 29.897 1.00 0.00 O +ATOM 887 HW1 SOL 295 13.162 26.831 30.850 1.00 0.00 H +ATOM 888 HW2 SOL 295 12.534 26.092 29.613 1.00 0.00 H +ATOM 889 OW SOL 296 12.037 28.641 18.185 1.00 0.00 O +ATOM 890 HW1 SOL 296 12.138 29.311 18.919 1.00 0.00 H +ATOM 891 HW2 SOL 296 11.798 27.798 18.666 1.00 0.00 H +ATOM 892 OW SOL 297 13.949 14.903 14.018 1.00 0.00 O +ATOM 893 HW1 SOL 297 13.391 14.944 14.846 1.00 0.00 H +ATOM 894 HW2 SOL 297 13.286 15.029 13.280 1.00 0.00 H +ATOM 895 OW SOL 298 24.441 9.774 18.896 1.00 0.00 O +ATOM 896 HW1 SOL 298 24.484 8.795 18.698 1.00 0.00 H +ATOM 897 HW2 SOL 298 23.461 9.959 18.959 1.00 0.00 H +ATOM 898 OW SOL 299 24.825 20.625 13.710 1.00 0.00 O +ATOM 899 HW1 SOL 299 24.699 19.834 13.111 1.00 0.00 H +ATOM 900 HW2 SOL 299 24.759 21.405 13.087 1.00 0.00 H +ATOM 901 OW SOL 300 30.311 15.797 23.908 1.00 0.00 O +ATOM 902 HW1 SOL 300 30.013 16.347 23.128 1.00 0.00 H +ATOM 903 HW2 SOL 300 31.248 16.106 24.070 1.00 0.00 H +ATOM 904 OW SOL 301 14.689 25.210 19.062 1.00 0.00 O +ATOM 905 HW1 SOL 301 14.868 24.486 18.395 1.00 0.00 H +ATOM 906 HW2 SOL 301 15.310 25.943 18.787 1.00 0.00 H +ATOM 907 OW SOL 302 25.131 30.384 14.211 1.00 0.00 O +ATOM 908 HW1 SOL 302 25.229 30.043 15.146 1.00 0.00 H +ATOM 909 HW2 SOL 302 24.835 31.331 14.335 1.00 0.00 H +ATOM 910 OW SOL 303 26.817 28.630 15.931 1.00 0.00 O +ATOM 911 HW1 SOL 303 26.854 29.598 16.177 1.00 0.00 H +ATOM 912 HW2 SOL 303 27.762 28.323 16.039 1.00 0.00 H +ATOM 913 OW SOL 304 25.870 28.779 23.498 1.00 0.00 O +ATOM 914 HW1 SOL 304 26.007 28.035 24.152 1.00 0.00 H +ATOM 915 HW2 SOL 304 26.345 28.462 22.677 1.00 0.00 H +ATOM 916 OW SOL 305 21.224 20.028 20.919 1.00 0.00 O +ATOM 917 HW1 SOL 305 20.868 19.663 20.059 1.00 0.00 H +ATOM 918 HW2 SOL 305 21.455 19.210 21.445 1.00 0.00 H +ATOM 919 OW SOL 306 23.951 18.581 19.460 1.00 0.00 O +ATOM 920 HW1 SOL 306 24.755 18.081 19.139 1.00 0.00 H +ATOM 921 HW2 SOL 306 23.703 19.155 18.679 1.00 0.00 H +ATOM 922 OW SOL 307 14.745 23.638 10.984 1.00 0.00 O +ATOM 923 HW1 SOL 307 14.721 24.346 11.689 1.00 0.00 H +ATOM 924 HW2 SOL 307 14.730 22.785 11.506 1.00 0.00 H +ATOM 925 OW SOL 308 20.995 28.107 28.584 1.00 0.00 O +ATOM 926 HW1 SOL 308 21.030 29.030 28.201 1.00 0.00 H +ATOM 927 HW2 SOL 308 20.408 28.206 29.388 1.00 0.00 H +ATOM 928 OW SOL 309 21.468 30.225 29.577 1.00 0.00 O +ATOM 929 HW1 SOL 309 22.120 30.435 28.848 1.00 0.00 H +ATOM 930 HW2 SOL 309 20.824 30.989 29.546 1.00 0.00 H +ATOM 931 OW SOL 310 24.896 27.982 17.390 1.00 0.00 O +ATOM 932 HW1 SOL 310 25.409 28.790 17.677 1.00 0.00 H +ATOM 933 HW2 SOL 310 24.781 28.112 16.405 1.00 0.00 H +ATOM 934 OW SOL 311 10.694 13.902 19.257 1.00 0.00 O +ATOM 935 HW1 SOL 311 9.883 14.455 19.452 1.00 0.00 H +ATOM 936 HW2 SOL 311 11.300 14.094 20.029 1.00 0.00 H +ATOM 937 OW SOL 312 12.486 10.419 18.077 1.00 0.00 O +ATOM 938 HW1 SOL 312 11.824 11.058 17.686 1.00 0.00 H +ATOM 939 HW2 SOL 312 12.027 10.075 18.896 1.00 0.00 H +ATOM 940 OW SOL 313 21.726 12.250 26.675 1.00 0.00 O +ATOM 941 HW1 SOL 313 21.308 12.626 25.848 1.00 0.00 H +ATOM 942 HW2 SOL 313 21.836 13.048 27.268 1.00 0.00 H +ATOM 943 OW SOL 314 20.056 23.431 18.133 1.00 0.00 O +ATOM 944 HW1 SOL 314 19.555 24.081 17.561 1.00 0.00 H +ATOM 945 HW2 SOL 314 19.366 23.106 18.780 1.00 0.00 H +ATOM 946 OW SOL 315 8.353 22.549 12.108 1.00 0.00 O +ATOM 947 HW1 SOL 315 7.981 23.298 12.656 1.00 0.00 H +ATOM 948 HW2 SOL 315 8.381 21.780 12.747 1.00 0.00 H +ATOM 949 OW SOL 316 23.066 24.865 12.477 1.00 0.00 O +ATOM 950 HW1 SOL 316 23.923 24.801 11.966 1.00 0.00 H +ATOM 951 HW2 SOL 316 22.364 24.788 11.770 1.00 0.00 H +ATOM 952 OW SOL 317 21.609 21.802 31.335 1.00 0.00 O +ATOM 953 HW1 SOL 317 20.981 21.226 30.812 1.00 0.00 H +ATOM 954 HW2 SOL 317 22.229 22.167 30.639 1.00 0.00 H +ATOM 955 OW SOL 318 11.152 12.741 16.477 1.00 0.00 O +ATOM 956 HW1 SOL 318 10.489 13.482 16.374 1.00 0.00 H +ATOM 957 HW2 SOL 318 11.749 12.847 15.682 1.00 0.00 H +ATOM 958 OW SOL 319 16.479 19.355 30.032 1.00 0.00 O +ATOM 959 HW1 SOL 319 15.718 19.991 30.156 1.00 0.00 H +ATOM 960 HW2 SOL 319 17.195 19.922 29.624 1.00 0.00 H +ATOM 961 OW SOL 320 16.511 25.983 28.210 1.00 0.00 O +ATOM 962 HW1 SOL 320 15.788 26.358 28.790 1.00 0.00 H +ATOM 963 HW2 SOL 320 17.095 26.773 28.022 1.00 0.00 H +ATOM 964 OW SOL 321 11.555 9.180 21.060 1.00 0.00 O +ATOM 965 HW1 SOL 321 11.639 8.600 21.869 1.00 0.00 H +ATOM 966 HW2 SOL 321 12.093 9.990 21.293 1.00 0.00 H +ATOM 967 OW SOL 322 29.258 22.693 23.080 1.00 0.00 O +ATOM 968 HW1 SOL 322 28.713 23.180 23.763 1.00 0.00 H +ATOM 969 HW2 SOL 322 28.812 22.924 22.215 1.00 0.00 H +ATOM 970 OW SOL 323 15.293 7.604 25.247 1.00 0.00 O +ATOM 971 HW1 SOL 323 15.848 8.208 24.676 1.00 0.00 H +ATOM 972 HW2 SOL 323 14.580 7.280 24.626 1.00 0.00 H +ATOM 973 OW SOL 324 16.703 32.803 18.354 1.00 0.00 O +ATOM 974 HW1 SOL 324 16.126 33.380 18.931 1.00 0.00 H +ATOM 975 HW2 SOL 324 17.349 32.396 18.999 1.00 0.00 H +ATOM 976 OW SOL 325 13.842 12.645 18.127 1.00 0.00 O +ATOM 977 HW1 SOL 325 14.323 13.243 17.486 1.00 0.00 H +ATOM 978 HW2 SOL 325 12.897 12.662 17.801 1.00 0.00 H +ATOM 979 OW SOL 326 14.556 13.983 8.009 1.00 0.00 O +ATOM 980 HW1 SOL 326 14.206 14.169 8.926 1.00 0.00 H +ATOM 981 HW2 SOL 326 14.445 14.854 7.532 1.00 0.00 H +ATOM 982 OW SOL 327 27.488 22.281 18.419 1.00 0.00 O +ATOM 983 HW1 SOL 327 26.914 22.997 18.815 1.00 0.00 H +ATOM 984 HW2 SOL 327 27.033 21.434 18.693 1.00 0.00 H +ATOM 985 OW SOL 328 20.380 31.224 13.120 1.00 0.00 O +ATOM 986 HW1 SOL 328 20.139 30.588 13.853 1.00 0.00 H +ATOM 987 HW2 SOL 328 20.743 32.019 13.608 1.00 0.00 H +ATOM 988 OW SOL 329 28.233 19.659 23.418 1.00 0.00 O +ATOM 989 HW1 SOL 329 27.999 19.815 22.459 1.00 0.00 H +ATOM 990 HW2 SOL 329 28.599 18.729 23.424 1.00 0.00 H +ATOM 991 OW SOL 330 27.613 9.786 25.228 1.00 0.00 O +ATOM 992 HW1 SOL 330 28.516 9.582 25.605 1.00 0.00 H +ATOM 993 HW2 SOL 330 27.816 10.233 24.357 1.00 0.00 H +ATOM 994 OW SOL 331 26.953 11.666 23.287 1.00 0.00 O +ATOM 995 HW1 SOL 331 27.240 10.967 22.632 1.00 0.00 H +ATOM 996 HW2 SOL 331 26.091 12.004 22.908 1.00 0.00 H +ATOM 997 OW SOL 332 17.325 7.120 22.392 1.00 0.00 O +ATOM 998 HW1 SOL 332 17.426 8.040 22.770 1.00 0.00 H +ATOM 999 HW2 SOL 332 17.048 6.571 23.181 1.00 0.00 H +ATOM 1000 OW SOL 333 11.304 17.823 11.869 1.00 0.00 O +ATOM 1001 HW1 SOL 333 11.740 18.013 12.749 1.00 0.00 H +ATOM 1002 HW2 SOL 333 10.327 17.871 12.075 1.00 0.00 H +ATOM 1003 OW SOL 334 30.392 14.897 18.837 1.00 0.00 O +ATOM 1004 HW1 SOL 334 30.071 15.409 19.634 1.00 0.00 H +ATOM 1005 HW2 SOL 334 31.097 14.295 19.212 1.00 0.00 H +ATOM 1006 OW SOL 335 20.738 13.693 19.175 1.00 0.00 O +ATOM 1007 HW1 SOL 335 19.925 13.716 18.593 1.00 0.00 H +ATOM 1008 HW2 SOL 335 20.469 14.225 19.977 1.00 0.00 H +ATOM 1009 OW SOL 336 22.146 8.872 20.606 1.00 0.00 O +ATOM 1010 HW1 SOL 336 22.323 8.101 19.994 1.00 0.00 H +ATOM 1011 HW2 SOL 336 21.919 9.621 19.984 1.00 0.00 H +ATOM 1012 OW SOL 337 17.898 29.877 12.282 1.00 0.00 O +ATOM 1013 HW1 SOL 337 18.653 29.401 12.733 1.00 0.00 H +ATOM 1014 HW2 SOL 337 17.369 30.254 13.042 1.00 0.00 H +ATOM 1015 OW SOL 338 9.579 23.791 27.081 1.00 0.00 O +ATOM 1016 HW1 SOL 338 9.173 24.458 27.705 1.00 0.00 H +ATOM 1017 HW2 SOL 338 8.955 23.789 26.299 1.00 0.00 H +ATOM 1018 OW SOL 339 18.804 7.349 14.881 1.00 0.00 O +ATOM 1019 HW1 SOL 339 18.160 6.979 15.551 1.00 0.00 H +ATOM 1020 HW2 SOL 339 19.408 7.927 15.429 1.00 0.00 H +ATOM 1021 OW SOL 340 17.958 31.886 24.386 1.00 0.00 O +ATOM 1022 HW1 SOL 340 18.675 31.220 24.183 1.00 0.00 H +ATOM 1023 HW2 SOL 340 18.213 32.682 23.837 1.00 0.00 H +ATOM 1024 OW SOL 341 25.496 25.147 30.905 1.00 0.00 O +ATOM 1025 HW1 SOL 341 25.379 25.434 31.855 1.00 0.00 H +ATOM 1026 HW2 SOL 341 26.139 25.816 30.533 1.00 0.00 H +ATOM 1027 OW SOL 342 22.647 25.090 16.394 1.00 0.00 O +ATOM 1028 HW1 SOL 342 22.824 25.814 17.061 1.00 0.00 H +ATOM 1029 HW2 SOL 342 22.426 25.589 15.557 1.00 0.00 H +ATOM 1030 OW SOL 343 7.347 20.812 17.781 1.00 0.00 O +ATOM 1031 HW1 SOL 343 7.132 20.349 18.640 1.00 0.00 H +ATOM 1032 HW2 SOL 343 7.366 20.070 17.111 1.00 0.00 H +ATOM 1033 OW SOL 344 15.251 10.366 24.890 1.00 0.00 O +ATOM 1034 HW1 SOL 344 14.474 9.836 24.551 1.00 0.00 H +ATOM 1035 HW2 SOL 344 16.010 10.071 24.309 1.00 0.00 H +ATOM 1036 OW SOL 345 13.711 29.075 24.741 1.00 0.00 O +ATOM 1037 HW1 SOL 345 12.999 28.666 25.312 1.00 0.00 H +ATOM 1038 HW2 SOL 345 13.198 29.521 24.008 1.00 0.00 H +ATOM 1039 OW SOL 346 12.199 23.930 24.988 1.00 0.00 O +ATOM 1040 HW1 SOL 346 12.707 23.203 25.448 1.00 0.00 H +ATOM 1041 HW2 SOL 346 12.905 24.433 24.490 1.00 0.00 H +ATOM 1042 OW SOL 347 30.271 18.583 18.904 1.00 0.00 O +ATOM 1043 HW1 SOL 347 29.513 19.052 19.356 1.00 0.00 H +ATOM 1044 HW2 SOL 347 30.661 18.013 19.627 1.00 0.00 H +ATOM 1045 OW SOL 348 18.452 13.467 15.734 1.00 0.00 O +ATOM 1046 HW1 SOL 348 18.745 13.009 16.573 1.00 0.00 H +ATOM 1047 HW2 SOL 348 18.019 14.306 16.061 1.00 0.00 H +ATOM 1048 OW SOL 349 27.608 25.406 21.006 1.00 0.00 O +ATOM 1049 HW1 SOL 349 28.239 25.387 20.230 1.00 0.00 H +ATOM 1050 HW2 SOL 349 26.879 26.019 20.703 1.00 0.00 H +ATOM 1051 OW SOL 350 29.293 13.162 26.803 1.00 0.00 O +ATOM 1052 HW1 SOL 350 28.984 12.418 27.395 1.00 0.00 H +ATOM 1053 HW2 SOL 350 28.454 13.670 26.605 1.00 0.00 H +ATOM 1054 OW SOL 351 25.367 16.306 20.113 1.00 0.00 O +ATOM 1055 HW1 SOL 351 25.891 17.140 20.287 1.00 0.00 H +ATOM 1056 HW2 SOL 351 24.438 16.548 20.392 1.00 0.00 H +ATOM 1057 OW SOL 352 30.822 27.105 23.424 1.00 0.00 O +ATOM 1058 HW1 SOL 352 31.202 27.871 23.943 1.00 0.00 H +ATOM 1059 HW2 SOL 352 30.581 26.439 24.130 1.00 0.00 H +ATOM 1060 OW SOL 353 23.941 14.747 25.295 1.00 0.00 O +ATOM 1061 HW1 SOL 353 24.843 15.162 25.416 1.00 0.00 H +ATOM 1062 HW2 SOL 353 23.374 15.211 25.975 1.00 0.00 H +ATOM 1063 OW SOL 354 13.604 17.251 21.190 1.00 0.00 O +ATOM 1064 HW1 SOL 354 12.826 17.862 21.334 1.00 0.00 H +ATOM 1065 HW2 SOL 354 13.569 16.634 21.976 1.00 0.00 H +ATOM 1066 OW SOL 355 18.949 7.925 24.760 1.00 0.00 O +ATOM 1067 HW1 SOL 355 19.061 8.403 23.889 1.00 0.00 H +ATOM 1068 HW2 SOL 355 17.959 7.917 24.900 1.00 0.00 H +ATOM 1069 OW SOL 356 8.916 14.706 23.338 1.00 0.00 O +ATOM 1070 HW1 SOL 356 9.277 14.271 24.163 1.00 0.00 H +ATOM 1071 HW2 SOL 356 8.325 15.430 23.693 1.00 0.00 H +ATOM 1072 OW SOL 357 26.796 12.444 17.183 1.00 0.00 O +ATOM 1073 HW1 SOL 357 27.461 12.928 16.616 1.00 0.00 H +ATOM 1074 HW2 SOL 357 26.186 13.168 17.503 1.00 0.00 H +ATOM 1075 OW SOL 358 13.234 9.422 15.555 1.00 0.00 O +ATOM 1076 HW1 SOL 358 12.639 9.431 16.359 1.00 0.00 H +ATOM 1077 HW2 SOL 358 12.597 9.516 14.790 1.00 0.00 H +ATOM 1078 OW SOL 359 16.066 17.405 24.928 1.00 0.00 O +ATOM 1079 HW1 SOL 359 15.432 17.970 24.400 1.00 0.00 H +ATOM 1080 HW2 SOL 359 15.787 17.561 25.875 1.00 0.00 H +ATOM 1081 OW SOL 360 18.659 24.815 26.775 1.00 0.00 O +ATOM 1082 HW1 SOL 360 19.219 24.209 27.339 1.00 0.00 H +ATOM 1083 HW2 SOL 360 18.065 25.272 27.437 1.00 0.00 H +ATOM 1084 OW SOL 361 10.600 13.243 25.686 1.00 0.00 O +ATOM 1085 HW1 SOL 361 11.333 13.874 25.432 1.00 0.00 H +ATOM 1086 HW2 SOL 361 10.318 12.846 24.812 1.00 0.00 H +ATOM 1087 OW SOL 362 10.012 29.575 16.524 1.00 0.00 O +ATOM 1088 HW1 SOL 362 9.500 29.086 15.818 1.00 0.00 H +ATOM 1089 HW2 SOL 362 10.877 29.798 16.075 1.00 0.00 H +ATOM 1090 OW SOL 363 23.586 27.355 19.055 1.00 0.00 O +ATOM 1091 HW1 SOL 363 24.502 26.964 18.967 1.00 0.00 H +ATOM 1092 HW2 SOL 363 23.752 28.341 19.077 1.00 0.00 H +ATOM 1093 OW SOL 364 9.635 19.206 24.800 1.00 0.00 O +ATOM 1094 HW1 SOL 364 9.097 19.827 25.370 1.00 0.00 H +ATOM 1095 HW2 SOL 364 10.251 18.762 25.452 1.00 0.00 H +ATOM 1096 OW SOL 365 14.658 26.293 14.899 1.00 0.00 O +ATOM 1097 HW1 SOL 365 14.872 25.976 13.975 1.00 0.00 H +ATOM 1098 HW2 SOL 365 15.201 27.127 14.994 1.00 0.00 H +ATOM 1099 OW SOL 366 13.759 14.754 20.145 1.00 0.00 O +ATOM 1100 HW1 SOL 366 13.554 14.035 19.482 1.00 0.00 H +ATOM 1101 HW2 SOL 366 14.756 14.731 20.219 1.00 0.00 H +ATOM 1102 OW SOL 367 12.001 14.814 10.866 1.00 0.00 O +ATOM 1103 HW1 SOL 367 12.869 14.379 10.626 1.00 0.00 H +ATOM 1104 HW2 SOL 367 11.604 15.053 9.980 1.00 0.00 H +ATOM 1105 OW SOL 368 18.668 20.118 8.220 1.00 0.00 O +ATOM 1106 HW1 SOL 368 17.814 20.193 8.735 1.00 0.00 H +ATOM 1107 HW2 SOL 368 18.404 19.611 7.399 1.00 0.00 H +ATOM 1108 OW SOL 369 23.926 13.005 24.371 1.00 0.00 O +ATOM 1109 HW1 SOL 369 23.334 13.133 23.575 1.00 0.00 H +ATOM 1110 HW2 SOL 369 24.838 12.905 23.974 1.00 0.00 H +ATOM 1111 OW SOL 370 23.517 7.462 17.110 1.00 0.00 O +ATOM 1112 HW1 SOL 370 24.488 7.690 17.189 1.00 0.00 H +ATOM 1113 HW2 SOL 370 23.088 8.336 16.880 1.00 0.00 H +ATOM 1114 OW SOL 371 26.357 18.637 14.769 1.00 0.00 O +ATOM 1115 HW1 SOL 371 26.316 19.578 14.433 1.00 0.00 H +ATOM 1116 HW2 SOL 371 27.258 18.319 14.472 1.00 0.00 H +ATOM 1117 OW SOL 372 21.116 28.517 20.056 1.00 0.00 O +ATOM 1118 HW1 SOL 372 20.534 27.824 19.631 1.00 0.00 H +ATOM 1119 HW2 SOL 372 21.533 28.985 19.277 1.00 0.00 H +ATOM 1120 OW SOL 373 27.604 11.145 20.199 1.00 0.00 O +ATOM 1121 HW1 SOL 373 27.072 11.634 20.889 1.00 0.00 H +ATOM 1122 HW2 SOL 373 28.093 10.450 20.726 1.00 0.00 H +ATOM 1123 OW SOL 374 11.692 16.705 31.095 1.00 0.00 O +ATOM 1124 HW1 SOL 374 10.808 16.892 30.666 1.00 0.00 H +ATOM 1125 HW2 SOL 374 12.254 16.366 30.340 1.00 0.00 H +ATOM 1126 OW SOL 375 17.350 29.821 30.443 1.00 0.00 O +ATOM 1127 HW1 SOL 375 17.988 29.961 29.686 1.00 0.00 H +ATOM 1128 HW2 SOL 375 17.740 29.048 30.941 1.00 0.00 H +ATOM 1129 OW SOL 376 16.689 13.349 21.122 1.00 0.00 O +ATOM 1130 HW1 SOL 376 16.772 12.656 21.838 1.00 0.00 H +ATOM 1131 HW2 SOL 376 16.237 14.113 21.584 1.00 0.00 H +ATOM 1132 OW SOL 377 15.870 18.012 32.581 1.00 0.00 O +ATOM 1133 HW1 SOL 377 15.987 18.011 31.588 1.00 0.00 H +ATOM 1134 HW2 SOL 377 16.784 17.796 32.926 1.00 0.00 H +ATOM 1135 OW SOL 378 18.304 16.070 15.111 1.00 0.00 O +ATOM 1136 HW1 SOL 378 18.299 17.006 14.760 1.00 0.00 H +ATOM 1137 HW2 SOL 378 17.907 15.536 14.364 1.00 0.00 H +ATOM 1138 OW SOL 379 18.903 20.198 10.486 1.00 0.00 O +ATOM 1139 HW1 SOL 379 19.030 19.297 10.901 1.00 0.00 H +ATOM 1140 HW2 SOL 379 19.667 20.733 10.846 1.00 0.00 H +ATOM 1141 OW SOL 380 22.502 15.710 17.837 1.00 0.00 O +ATOM 1142 HW1 SOL 380 22.313 15.970 18.784 1.00 0.00 H +ATOM 1143 HW2 SOL 380 22.606 16.588 17.368 1.00 0.00 H +ATOM 1144 OW SOL 381 29.683 30.062 19.831 1.00 0.00 O +ATOM 1145 HW1 SOL 381 29.674 29.784 20.792 1.00 0.00 H +ATOM 1146 HW2 SOL 381 28.829 30.570 19.724 1.00 0.00 H +ATOM 1147 OW SOL 382 26.170 27.205 27.204 1.00 0.00 O +ATOM 1148 HW1 SOL 382 26.836 26.494 27.429 1.00 0.00 H +ATOM 1149 HW2 SOL 382 25.555 27.210 27.993 1.00 0.00 H +ATOM 1150 OW SOL 383 16.106 13.386 18.542 1.00 0.00 O +ATOM 1151 HW1 SOL 383 16.962 13.868 18.728 1.00 0.00 H +ATOM 1152 HW2 SOL 383 15.997 12.785 19.334 1.00 0.00 H +ATOM 1153 OW SOL 384 18.518 21.201 17.289 1.00 0.00 O +ATOM 1154 HW1 SOL 384 18.236 20.768 16.433 1.00 0.00 H +ATOM 1155 HW2 SOL 384 19.194 21.879 17.000 1.00 0.00 H +ATOM 1156 OW SOL 385 27.338 17.916 28.534 1.00 0.00 O +ATOM 1157 HW1 SOL 385 27.345 17.201 29.232 1.00 0.00 H +ATOM 1158 HW2 SOL 385 27.179 18.754 29.056 1.00 0.00 H +ATOM 1159 OW SOL 386 22.872 26.440 9.393 1.00 0.00 O +ATOM 1160 HW1 SOL 386 22.770 25.847 10.192 1.00 0.00 H +ATOM 1161 HW2 SOL 386 22.487 27.312 9.696 1.00 0.00 H +ATOM 1162 OW SOL 387 26.300 16.482 16.316 1.00 0.00 O +ATOM 1163 HW1 SOL 387 25.677 16.528 17.097 1.00 0.00 H +ATOM 1164 HW2 SOL 387 25.909 15.761 15.744 1.00 0.00 H +ATOM 1165 OW SOL 388 25.715 22.803 30.761 1.00 0.00 O +ATOM 1166 HW1 SOL 388 26.272 21.975 30.708 1.00 0.00 H +ATOM 1167 HW2 SOL 388 26.349 23.531 30.501 1.00 0.00 H +ATOM 1168 OW SOL 389 24.335 9.089 13.169 1.00 0.00 O +ATOM 1169 HW1 SOL 389 24.710 8.808 14.052 1.00 0.00 H +ATOM 1170 HW2 SOL 389 24.584 8.337 12.558 1.00 0.00 H +ATOM 1171 OW SOL 390 19.492 13.050 28.693 1.00 0.00 O +ATOM 1172 HW1 SOL 390 18.690 12.532 28.990 1.00 0.00 H +ATOM 1173 HW2 SOL 390 19.954 12.428 28.062 1.00 0.00 H +ATOM 1174 OW SOL 391 15.319 18.192 20.811 1.00 0.00 O +ATOM 1175 HW1 SOL 391 15.078 18.658 19.960 1.00 0.00 H +ATOM 1176 HW2 SOL 391 16.106 18.708 21.148 1.00 0.00 H +ATOM 1177 OW SOL 392 10.011 10.867 21.045 1.00 0.00 O +ATOM 1178 HW1 SOL 392 10.224 10.284 20.261 1.00 0.00 H +ATOM 1179 HW2 SOL 392 9.590 11.674 20.630 1.00 0.00 H +ATOM 1180 OW SOL 393 29.350 11.459 25.227 1.00 0.00 O +ATOM 1181 HW1 SOL 393 30.300 11.760 25.311 1.00 0.00 H +ATOM 1182 HW2 SOL 393 29.123 11.659 24.275 1.00 0.00 H +ATOM 1183 OW SOL 394 12.469 18.947 30.412 1.00 0.00 O +ATOM 1184 HW1 SOL 394 11.739 19.586 30.172 1.00 0.00 H +ATOM 1185 HW2 SOL 394 12.924 18.769 29.540 1.00 0.00 H +ATOM 1186 OW SOL 395 27.922 15.175 20.298 1.00 0.00 O +ATOM 1187 HW1 SOL 395 27.229 15.856 20.059 1.00 0.00 H +ATOM 1188 HW2 SOL 395 27.389 14.420 20.680 1.00 0.00 H +ATOM 1189 OW SOL 396 16.812 9.336 28.303 1.00 0.00 O +ATOM 1190 HW1 SOL 396 16.960 9.171 29.278 1.00 0.00 H +ATOM 1191 HW2 SOL 396 16.286 8.540 28.006 1.00 0.00 H +ATOM 1192 OW SOL 397 15.418 29.692 28.828 1.00 0.00 O +ATOM 1193 HW1 SOL 397 16.073 30.447 28.800 1.00 0.00 H +ATOM 1194 HW2 SOL 397 15.156 29.643 29.792 1.00 0.00 H +ATOM 1195 OW SOL 398 27.811 30.191 14.603 1.00 0.00 O +ATOM 1196 HW1 SOL 398 27.420 31.110 14.628 1.00 0.00 H +ATOM 1197 HW2 SOL 398 27.684 29.906 13.653 1.00 0.00 H +ATOM 1198 OW SOL 399 11.736 20.569 9.793 1.00 0.00 O +ATOM 1199 HW1 SOL 399 11.736 20.456 8.800 1.00 0.00 H +ATOM 1200 HW2 SOL 399 10.834 20.237 10.069 1.00 0.00 H +ATOM 1201 OW SOL 400 15.485 14.225 11.483 1.00 0.00 O +ATOM 1202 HW1 SOL 400 15.008 14.268 10.605 1.00 0.00 H +ATOM 1203 HW2 SOL 400 16.443 14.371 11.237 1.00 0.00 H +ATOM 1204 OW SOL 401 12.709 30.471 13.919 1.00 0.00 O +ATOM 1205 HW1 SOL 401 11.788 30.503 14.307 1.00 0.00 H +ATOM 1206 HW2 SOL 401 13.084 29.615 14.272 1.00 0.00 H +ATOM 1207 OW SOL 402 31.111 20.994 19.932 1.00 0.00 O +ATOM 1208 HW1 SOL 402 31.576 21.475 20.675 1.00 0.00 H +ATOM 1209 HW2 SOL 402 30.467 20.394 20.407 1.00 0.00 H +ATOM 1210 OW SOL 403 24.062 30.747 23.377 1.00 0.00 O +ATOM 1211 HW1 SOL 403 24.332 31.552 23.905 1.00 0.00 H +ATOM 1212 HW2 SOL 403 24.483 30.900 22.483 1.00 0.00 H +ATOM 1213 OW SOL 404 18.431 11.951 18.140 1.00 0.00 O +ATOM 1214 HW1 SOL 404 17.742 11.640 17.485 1.00 0.00 H +ATOM 1215 HW2 SOL 404 17.895 12.194 18.948 1.00 0.00 H +ATOM 1216 OW SOL 405 16.283 31.157 26.623 1.00 0.00 O +ATOM 1217 HW1 SOL 405 16.910 31.868 26.305 1.00 0.00 H +ATOM 1218 HW2 SOL 405 16.305 30.478 25.890 1.00 0.00 H +ATOM 1219 OW SOL 406 18.803 21.710 12.232 1.00 0.00 O +ATOM 1220 HW1 SOL 406 18.994 22.675 12.415 1.00 0.00 H +ATOM 1221 HW2 SOL 406 17.880 21.581 12.593 1.00 0.00 H +ATOM 1222 OW SOL 407 11.286 24.629 11.978 1.00 0.00 O +ATOM 1223 HW1 SOL 407 10.390 25.020 12.189 1.00 0.00 H +ATOM 1224 HW2 SOL 407 11.927 25.339 12.271 1.00 0.00 H +ATOM 1225 OW SOL 408 25.149 18.535 17.370 1.00 0.00 O +ATOM 1226 HW1 SOL 408 25.862 18.381 16.686 1.00 0.00 H +ATOM 1227 HW2 SOL 408 24.761 19.420 17.110 1.00 0.00 H +ATOM 1228 OW SOL 409 19.328 20.068 13.042 1.00 0.00 O +ATOM 1229 HW1 SOL 409 18.576 19.495 12.717 1.00 0.00 H +ATOM 1230 HW2 SOL 409 19.812 19.477 13.687 1.00 0.00 H +ATOM 1231 OW SOL 410 21.237 25.471 27.521 1.00 0.00 O +ATOM 1232 HW1 SOL 410 21.435 24.646 28.050 1.00 0.00 H +ATOM 1233 HW2 SOL 410 20.625 25.992 28.116 1.00 0.00 H +ATOM 1234 OW SOL 411 12.074 20.398 27.067 1.00 0.00 O +ATOM 1235 HW1 SOL 411 12.603 19.796 27.664 1.00 0.00 H +ATOM 1236 HW2 SOL 411 11.489 20.905 27.700 1.00 0.00 H +ATOM 1237 OW SOL 412 13.812 21.589 25.906 1.00 0.00 O +ATOM 1238 HW1 SOL 412 12.974 21.098 25.669 1.00 0.00 H +ATOM 1239 HW2 SOL 412 14.451 20.860 26.151 1.00 0.00 H +ATOM 1240 OW SOL 413 25.688 30.704 27.010 1.00 0.00 O +ATOM 1241 HW1 SOL 413 25.097 30.864 26.221 1.00 0.00 H +ATOM 1242 HW2 SOL 413 25.225 31.186 27.754 1.00 0.00 H +ATOM 1243 OW SOL 414 13.208 18.032 32.434 1.00 0.00 O +ATOM 1244 HW1 SOL 414 14.078 18.249 31.993 1.00 0.00 H +ATOM 1245 HW2 SOL 414 12.655 18.852 32.282 1.00 0.00 H +ATOM 1246 OW SOL 415 7.108 16.434 22.080 1.00 0.00 O +ATOM 1247 HW1 SOL 415 7.484 17.358 22.011 1.00 0.00 H +ATOM 1248 HW2 SOL 415 7.761 15.875 21.567 1.00 0.00 H +ATOM 1249 OW SOL 416 14.774 20.761 17.474 1.00 0.00 O +ATOM 1250 HW1 SOL 416 14.703 19.946 18.048 1.00 0.00 H +ATOM 1251 HW2 SOL 416 15.365 20.469 16.722 1.00 0.00 H +ATOM 1252 OW SOL 417 25.788 20.505 20.425 1.00 0.00 O +ATOM 1253 HW1 SOL 417 24.806 20.348 20.318 1.00 0.00 H +ATOM 1254 HW2 SOL 417 26.199 19.650 20.108 1.00 0.00 H +ATOM 1255 OW SOL 418 9.167 20.054 18.678 1.00 0.00 O +ATOM 1256 HW1 SOL 418 8.771 19.152 18.849 1.00 0.00 H +ATOM 1257 HW2 SOL 418 10.121 19.854 18.456 1.00 0.00 H +ATOM 1258 OW SOL 419 9.447 26.979 21.497 1.00 0.00 O +ATOM 1259 HW1 SOL 419 9.976 26.656 20.713 1.00 0.00 H +ATOM 1260 HW2 SOL 419 8.504 26.750 21.255 1.00 0.00 H +ATOM 1261 OW SOL 420 18.650 8.256 26.647 1.00 0.00 O +ATOM 1262 HW1 SOL 420 19.333 8.559 27.311 1.00 0.00 H +ATOM 1263 HW2 SOL 420 18.178 9.099 26.392 1.00 0.00 H +ATOM 1264 OW SOL 421 15.908 15.453 17.743 1.00 0.00 O +ATOM 1265 HW1 SOL 421 15.775 14.632 17.188 1.00 0.00 H +ATOM 1266 HW2 SOL 421 15.282 15.322 18.512 1.00 0.00 H +ATOM 1267 OW SOL 422 11.188 23.471 19.185 1.00 0.00 O +ATOM 1268 HW1 SOL 422 11.046 23.246 18.221 1.00 0.00 H +ATOM 1269 HW2 SOL 422 10.980 22.615 19.659 1.00 0.00 H +ATOM 1270 OW SOL 423 29.510 25.440 22.026 1.00 0.00 O +ATOM 1271 HW1 SOL 423 28.759 25.853 22.540 1.00 0.00 H +ATOM 1272 HW2 SOL 423 29.659 24.566 22.487 1.00 0.00 H +ATOM 1273 OW SOL 424 15.725 17.515 14.579 1.00 0.00 O +ATOM 1274 HW1 SOL 424 15.688 18.487 14.813 1.00 0.00 H +ATOM 1275 HW2 SOL 424 16.285 17.119 15.307 1.00 0.00 H +ATOM 1276 OW SOL 425 18.623 29.156 26.325 1.00 0.00 O +ATOM 1277 HW1 SOL 425 18.714 29.852 25.612 1.00 0.00 H +ATOM 1278 HW2 SOL 425 18.470 28.311 25.812 1.00 0.00 H +ATOM 1279 OW SOL 426 21.211 9.001 15.334 1.00 0.00 O +ATOM 1280 HW1 SOL 426 20.960 8.753 14.399 1.00 0.00 H +ATOM 1281 HW2 SOL 426 21.147 9.998 15.339 1.00 0.00 H +ATOM 1282 OW SOL 427 19.904 17.241 23.554 1.00 0.00 O +ATOM 1283 HW1 SOL 427 19.290 16.757 22.932 1.00 0.00 H +ATOM 1284 HW2 SOL 427 19.962 16.637 24.348 1.00 0.00 H +ATOM 1285 OW SOL 428 21.748 11.771 22.640 1.00 0.00 O +ATOM 1286 HW1 SOL 428 21.852 12.618 22.120 1.00 0.00 H +ATOM 1287 HW2 SOL 428 21.788 12.072 23.593 1.00 0.00 H +ATOM 1288 OW SOL 429 24.392 10.424 15.644 1.00 0.00 O +ATOM 1289 HW1 SOL 429 25.310 10.820 15.617 1.00 0.00 H +ATOM 1290 HW2 SOL 429 23.962 10.771 14.811 1.00 0.00 H +ATOM 1291 OW SOL 430 10.495 24.796 24.754 1.00 0.00 O +ATOM 1292 HW1 SOL 430 9.585 25.143 24.981 1.00 0.00 H +ATOM 1293 HW2 SOL 430 11.113 25.458 25.178 1.00 0.00 H +ATOM 1294 OW SOL 431 25.149 15.809 11.203 1.00 0.00 O +ATOM 1295 HW1 SOL 431 24.365 15.298 10.851 1.00 0.00 H +ATOM 1296 HW2 SOL 431 24.776 16.298 11.992 1.00 0.00 H +ATOM 1297 OW SOL 432 22.707 30.090 25.598 1.00 0.00 O +ATOM 1298 HW1 SOL 432 22.038 29.827 26.292 1.00 0.00 H +ATOM 1299 HW2 SOL 432 23.157 30.890 25.995 1.00 0.00 H +TER +ENDMDL diff --git a/examples/latte_interface/scf_energy_forces_kernel/coords_2955.pdb b/examples/latte_interface/scf_energy_forces_kernel/coords_2955.pdb new file mode 100644 index 0000000..04974ee --- /dev/null +++ b/examples/latte_interface/scf_energy_forces_kernel/coords_2955.pdb @@ -0,0 +1,2961 @@ +TITLE my_single_water.xyz +REMARK THIS IS A SIMULATION BOX +CRYST1 31.230 31.230 31.230 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 H HOH 0 15.009 16.295 15.615 1.00 0.00 H +ATOM 2 O HOH 1 15.427 15.434 15.615 1.00 0.00 O +ATOM 3 H HOH 0 16.408 15.115 15.615 1.00 0.00 H +ATOM 4 OW SOL 1 5.690 12.751 11.651 1.00 0.00 O +ATOM 5 HW1 SOL 1 4.760 12.681 11.281 1.00 0.00 H +ATOM 6 HW2 SOL 1 5.800 13.641 12.091 1.00 0.00 H +ATOM 7 OW SOL 2 15.551 15.111 7.030 1.00 0.00 O +ATOM 8 HW1 SOL 2 14.981 14.951 7.840 1.00 0.00 H +ATOM 9 HW2 SOL 2 14.961 15.211 6.230 1.00 0.00 H +ATOM 10 OW SOL 3 17.431 6.180 8.560 1.00 0.00 O +ATOM 11 HW1 SOL 3 17.761 7.120 8.560 1.00 0.00 H +ATOM 12 HW2 SOL 3 17.941 5.640 9.220 1.00 0.00 H +ATOM 13 OW SOL 4 11.351 7.030 7.170 1.00 0.00 O +ATOM 14 HW1 SOL 4 11.921 7.810 6.920 1.00 0.00 H +ATOM 15 HW2 SOL 4 10.751 7.290 7.930 1.00 0.00 H +ATOM 16 OW SOL 5 17.551 6.070 2.310 1.00 0.00 O +ATOM 17 HW1 SOL 5 17.431 5.940 1.320 1.00 0.00 H +ATOM 18 HW2 SOL 5 17.251 5.260 2.800 1.00 0.00 H +ATOM 19 OW SOL 6 7.680 11.441 10.231 1.00 0.00 O +ATOM 20 HW1 SOL 6 6.900 11.611 10.831 1.00 0.00 H +ATOM 21 HW2 SOL 6 8.020 12.311 9.871 1.00 0.00 H +ATOM 22 OW SOL 7 8.500 7.980 18.231 1.00 0.00 O +ATOM 23 HW1 SOL 7 8.460 8.740 18.881 1.00 0.00 H +ATOM 24 HW2 SOL 7 8.720 8.340 17.321 1.00 0.00 H +ATOM 25 OW SOL 8 6.850 10.121 6.650 1.00 0.00 O +ATOM 26 HW1 SOL 8 7.540 9.961 7.350 1.00 0.00 H +ATOM 27 HW2 SOL 8 6.120 10.691 7.030 1.00 0.00 H +ATOM 28 OW SOL 9 6.860 11.611 18.031 1.00 0.00 O +ATOM 29 HW1 SOL 9 7.460 12.401 18.171 1.00 0.00 H +ATOM 30 HW2 SOL 9 6.000 11.921 17.621 1.00 0.00 H +ATOM 31 OW SOL 10 14.601 15.051 13.391 1.00 0.00 O +ATOM 32 HW1 SOL 10 14.841 15.991 13.651 1.00 0.00 H +ATOM 33 HW2 SOL 10 14.441 14.511 14.211 1.00 0.00 H +ATOM 34 OW SOL 11 4.380 3.920 14.991 1.00 0.00 O +ATOM 35 HW1 SOL 11 5.200 3.360 15.081 1.00 0.00 H +ATOM 36 HW2 SOL 11 3.570 3.340 15.031 1.00 0.00 H +ATOM 37 OW SOL 12 16.031 4.470 7.370 1.00 0.00 O +ATOM 38 HW1 SOL 12 15.291 4.930 6.870 1.00 0.00 H +ATOM 39 HW2 SOL 12 16.541 5.150 7.900 1.00 0.00 H +ATOM 40 OW SOL 13 11.271 13.411 16.901 1.00 0.00 O +ATOM 41 HW1 SOL 13 11.741 13.411 17.781 1.00 0.00 H +ATOM 42 HW2 SOL 13 10.791 12.541 16.791 1.00 0.00 H +ATOM 43 OW SOL 14 2.400 10.911 8.860 1.00 0.00 O +ATOM 44 HW1 SOL 14 2.540 10.071 9.380 1.00 0.00 H +ATOM 45 HW2 SOL 14 1.850 11.551 9.410 1.00 0.00 H +ATOM 46 OW SOL 15 6.200 17.861 14.391 1.00 0.00 O +ATOM 47 HW1 SOL 15 5.280 17.691 14.741 1.00 0.00 H +ATOM 48 HW2 SOL 15 6.480 18.781 14.651 1.00 0.00 H +ATOM 49 OW SOL 16 6.060 9.641 1.230 1.00 0.00 O +ATOM 50 HW1 SOL 16 6.130 10.481 0.690 1.00 0.00 H +ATOM 51 HW2 SOL 16 6.520 9.771 2.110 1.00 0.00 H +ATOM 52 OW SOL 17 15.941 1.140 14.801 1.00 0.00 O +ATOM 53 HW1 SOL 17 15.761 1.810 14.081 1.00 0.00 H +ATOM 54 HW2 SOL 17 15.911 1.600 15.691 1.00 0.00 H +ATOM 55 OW SOL 18 1.220 6.430 5.630 1.00 0.00 O +ATOM 56 HW1 SOL 18 0.770 5.550 5.800 1.00 0.00 H +ATOM 57 HW2 SOL 18 1.210 6.970 6.470 1.00 0.00 H +ATOM 58 OW SOL 19 18.421 17.671 3.590 1.00 0.00 O +ATOM 59 HW1 SOL 19 18.961 17.381 4.390 1.00 0.00 H +ATOM 60 HW2 SOL 19 18.721 18.571 3.300 1.00 0.00 H +ATOM 61 OW SOL 20 16.891 9.220 6.120 1.00 0.00 O +ATOM 62 HW1 SOL 20 17.841 8.930 6.200 1.00 0.00 H +ATOM 63 HW2 SOL 20 16.811 9.870 5.370 1.00 0.00 H +ATOM 64 OW SOL 21 16.411 11.081 4.320 1.00 0.00 O +ATOM 65 HW1 SOL 21 17.271 11.101 3.800 1.00 0.00 H +ATOM 66 HW2 SOL 21 16.551 11.551 5.200 1.00 0.00 H +ATOM 67 OW SOL 22 1.130 7.370 15.971 1.00 0.00 O +ATOM 68 HW1 SOL 22 2.010 7.240 16.421 1.00 0.00 H +ATOM 69 HW2 SOL 22 1.000 8.340 15.751 1.00 0.00 H +ATOM 70 OW SOL 23 6.130 13.651 7.260 1.00 0.00 O +ATOM 71 HW1 SOL 23 5.640 12.781 7.350 1.00 0.00 H +ATOM 72 HW2 SOL 23 5.900 14.081 6.390 1.00 0.00 H +ATOM 73 OW SOL 24 12.931 12.281 14.231 1.00 0.00 O +ATOM 74 HW1 SOL 24 13.301 11.551 13.651 1.00 0.00 H +ATOM 75 HW2 SOL 24 13.451 12.331 15.081 1.00 0.00 H +ATOM 76 OW SOL 25 8.090 0.040 5.020 1.00 0.00 O +ATOM 77 HW1 SOL 25 8.490 0.950 4.930 1.00 0.00 H +ATOM 78 HW2 SOL 25 7.090 0.120 5.080 1.00 0.00 H +ATOM 79 OW SOL 26 15.251 9.991 1.900 1.00 0.00 O +ATOM 80 HW1 SOL 26 14.621 9.231 2.030 1.00 0.00 H +ATOM 81 HW2 SOL 26 15.731 10.171 2.760 1.00 0.00 H +ATOM 82 OW SOL 27 11.871 17.921 16.161 1.00 0.00 O +ATOM 83 HW1 SOL 27 12.111 18.521 15.401 1.00 0.00 H +ATOM 84 HW2 SOL 27 11.941 16.971 15.861 1.00 0.00 H +ATOM 85 OW SOL 28 3.170 2.510 18.011 1.00 0.00 O +ATOM 86 HW1 SOL 28 3.880 3.220 18.071 1.00 0.00 H +ATOM 87 HW2 SOL 28 2.290 2.900 18.291 1.00 0.00 H +ATOM 88 OW SOL 29 14.661 14.171 9.531 1.00 0.00 O +ATOM 89 HW1 SOL 29 14.071 14.231 10.331 1.00 0.00 H +ATOM 90 HW2 SOL 29 14.511 13.291 9.071 1.00 0.00 H +ATOM 91 OW SOL 30 16.671 17.141 5.720 1.00 0.00 O +ATOM 92 HW1 SOL 30 16.261 16.911 4.840 1.00 0.00 H +ATOM 93 HW2 SOL 30 16.491 16.401 6.370 1.00 0.00 H +ATOM 94 OW SOL 31 5.980 7.290 2.700 1.00 0.00 O +ATOM 95 HW1 SOL 31 6.220 7.980 2.020 1.00 0.00 H +ATOM 96 HW2 SOL 31 5.200 7.620 3.240 1.00 0.00 H +ATOM 97 OW SOL 32 12.811 3.450 9.441 1.00 0.00 O +ATOM 98 HW1 SOL 32 11.951 2.950 9.311 1.00 0.00 H +ATOM 99 HW2 SOL 32 13.431 2.910 10.001 1.00 0.00 H +ATOM 100 OW SOL 33 15.761 16.621 3.070 1.00 0.00 O +ATOM 101 HW1 SOL 33 16.651 17.081 3.100 1.00 0.00 H +ATOM 102 HW2 SOL 33 15.551 16.381 2.120 1.00 0.00 H +ATOM 103 OW SOL 34 8.070 6.050 14.651 1.00 0.00 O +ATOM 104 HW1 SOL 34 7.600 6.020 15.541 1.00 0.00 H +ATOM 105 HW2 SOL 34 7.560 5.500 13.991 1.00 0.00 H +ATOM 106 OW SOL 35 13.941 4.690 16.741 1.00 0.00 O +ATOM 107 HW1 SOL 35 13.741 5.120 17.621 1.00 0.00 H +ATOM 108 HW2 SOL 35 14.721 4.070 16.831 1.00 0.00 H +ATOM 109 OW SOL 36 9.731 8.900 15.721 1.00 0.00 O +ATOM 110 HW1 SOL 36 10.191 8.060 15.431 1.00 0.00 H +ATOM 111 HW2 SOL 36 9.171 9.240 14.971 1.00 0.00 H +ATOM 112 OW SOL 37 9.911 4.100 12.421 1.00 0.00 O +ATOM 113 HW1 SOL 37 9.141 4.440 12.961 1.00 0.00 H +ATOM 114 HW2 SOL 37 9.571 3.590 11.631 1.00 0.00 H +ATOM 115 OW SOL 38 10.411 7.010 4.290 1.00 0.00 O +ATOM 116 HW1 SOL 38 10.671 6.970 5.250 1.00 0.00 H +ATOM 117 HW2 SOL 38 9.561 6.500 4.150 1.00 0.00 H +ATOM 118 OW SOL 39 8.650 3.480 1.950 1.00 0.00 O +ATOM 119 HW1 SOL 39 9.240 4.110 1.460 1.00 0.00 H +ATOM 120 HW2 SOL 39 8.840 2.540 1.660 1.00 0.00 H +ATOM 121 OW SOL 40 17.191 5.850 18.311 1.00 0.00 O +ATOM 122 HW1 SOL 40 16.931 6.740 17.951 1.00 0.00 H +ATOM 123 HW2 SOL 40 17.171 5.170 17.581 1.00 0.00 H +ATOM 124 OW SOL 41 13.621 11.441 5.450 1.00 0.00 O +ATOM 125 HW1 SOL 41 14.451 11.151 4.970 1.00 0.00 H +ATOM 126 HW2 SOL 41 13.131 12.111 4.890 1.00 0.00 H +ATOM 127 OW SOL 42 5.500 1.960 8.850 1.00 0.00 O +ATOM 128 HW1 SOL 42 5.450 1.910 9.850 1.00 0.00 H +ATOM 129 HW2 SOL 42 5.520 2.920 8.560 1.00 0.00 H +ATOM 130 OW SOL 43 10.081 14.561 4.770 1.00 0.00 O +ATOM 131 HW1 SOL 43 9.621 15.281 4.250 1.00 0.00 H +ATOM 132 HW2 SOL 43 10.041 14.761 5.750 1.00 0.00 H +ATOM 133 OW SOL 44 3.510 18.011 8.530 1.00 0.00 O +ATOM 134 HW1 SOL 44 4.010 17.151 8.590 1.00 0.00 H +ATOM 135 HW2 SOL 44 4.160 18.781 8.500 1.00 0.00 H +ATOM 136 OW SOL 45 17.951 10.661 8.730 1.00 0.00 O +ATOM 137 HW1 SOL 45 17.331 10.511 7.970 1.00 0.00 H +ATOM 138 HW2 SOL 45 17.431 10.771 9.580 1.00 0.00 H +ATOM 139 OW SOL 46 12.271 15.501 15.061 1.00 0.00 O +ATOM 140 HW1 SOL 46 12.331 14.731 15.701 1.00 0.00 H +ATOM 141 HW2 SOL 46 11.751 15.241 14.261 1.00 0.00 H +ATOM 142 OW SOL 47 3.210 9.431 2.420 1.00 0.00 O +ATOM 143 HW1 SOL 47 4.030 9.821 2.000 1.00 0.00 H +ATOM 144 HW2 SOL 47 2.940 8.611 1.930 1.00 0.00 H +ATOM 145 OW SOL 48 14.581 7.350 7.280 1.00 0.00 O +ATOM 146 HW1 SOL 48 14.531 6.700 8.030 1.00 0.00 H +ATOM 147 HW2 SOL 48 15.381 7.940 7.410 1.00 0.00 H +ATOM 148 OW SOL 49 4.610 12.661 17.271 1.00 0.00 O +ATOM 149 HW1 SOL 49 4.110 12.671 16.411 1.00 0.00 H +ATOM 150 HW2 SOL 49 3.980 12.481 18.031 1.00 0.00 H +ATOM 151 OW SOL 50 11.111 17.761 2.370 1.00 0.00 O +ATOM 152 HW1 SOL 50 10.511 17.141 2.870 1.00 0.00 H +ATOM 153 HW2 SOL 50 11.421 17.321 1.520 1.00 0.00 H +ATOM 154 OW SOL 51 2.020 2.850 14.981 1.00 0.00 O +ATOM 155 HW1 SOL 51 1.220 3.450 14.851 1.00 0.00 H +ATOM 156 HW2 SOL 51 1.920 2.360 15.841 1.00 0.00 H +ATOM 157 OW SOL 52 16.321 13.771 0.810 1.00 0.00 O +ATOM 158 HW1 SOL 52 16.001 14.711 0.710 1.00 0.00 H +ATOM 159 HW2 SOL 52 15.561 13.141 0.690 1.00 0.00 H +ATOM 160 OW SOL 53 4.640 17.431 3.230 1.00 0.00 O +ATOM 161 HW1 SOL 53 4.970 17.821 4.090 1.00 0.00 H +ATOM 162 HW2 SOL 53 5.400 17.361 2.580 1.00 0.00 H +ATOM 163 OW SOL 54 14.001 1.070 4.260 1.00 0.00 O +ATOM 164 HW1 SOL 54 13.761 0.700 3.360 1.00 0.00 H +ATOM 165 HW2 SOL 54 14.991 1.230 4.300 1.00 0.00 H +ATOM 166 OW SOL 55 2.490 17.851 12.411 1.00 0.00 O +ATOM 167 HW1 SOL 55 3.060 17.201 12.911 1.00 0.00 H +ATOM 168 HW2 SOL 55 2.330 17.521 11.481 1.00 0.00 H +ATOM 169 OW SOL 56 9.401 16.981 9.040 1.00 0.00 O +ATOM 170 HW1 SOL 56 10.201 16.411 9.250 1.00 0.00 H +ATOM 171 HW2 SOL 56 8.911 16.581 8.270 1.00 0.00 H +ATOM 172 OW SOL 57 3.820 7.000 4.800 1.00 0.00 O +ATOM 173 HW1 SOL 57 4.270 6.100 4.770 1.00 0.00 H +ATOM 174 HW2 SOL 57 2.880 6.890 5.130 1.00 0.00 H +ATOM 175 OW SOL 58 15.471 2.220 17.291 1.00 0.00 O +ATOM 176 HW1 SOL 58 15.421 2.590 18.211 1.00 0.00 H +ATOM 177 HW2 SOL 58 14.751 1.530 17.171 1.00 0.00 H +ATOM 178 OW SOL 59 6.140 1.220 1.170 1.00 0.00 O +ATOM 179 HW1 SOL 59 7.120 1.000 1.240 1.00 0.00 H +ATOM 180 HW2 SOL 59 5.830 1.050 0.240 1.00 0.00 H +ATOM 181 OW SOL 60 7.810 2.640 17.491 1.00 0.00 O +ATOM 182 HW1 SOL 60 8.480 2.030 17.921 1.00 0.00 H +ATOM 183 HW2 SOL 60 7.080 2.830 18.141 1.00 0.00 H +ATOM 184 OW SOL 61 8.880 15.141 11.951 1.00 0.00 O +ATOM 185 HW1 SOL 61 8.650 14.891 11.011 1.00 0.00 H +ATOM 186 HW2 SOL 61 9.490 14.451 12.341 1.00 0.00 H +ATOM 187 OW SOL 62 13.511 5.900 14.331 1.00 0.00 O +ATOM 188 HW1 SOL 62 13.791 5.470 15.181 1.00 0.00 H +ATOM 189 HW2 SOL 62 13.761 6.860 14.341 1.00 0.00 H +ATOM 190 OW SOL 63 8.030 14.021 9.240 1.00 0.00 O +ATOM 191 HW1 SOL 63 8.930 14.161 8.820 1.00 0.00 H +ATOM 192 HW2 SOL 63 7.320 14.041 8.530 1.00 0.00 H +ATOM 193 OW SOL 64 9.220 5.030 8.990 1.00 0.00 O +ATOM 194 HW1 SOL 64 8.970 4.940 8.030 1.00 0.00 H +ATOM 195 HW2 SOL 64 9.700 4.210 9.300 1.00 0.00 H +ATOM 196 OW SOL 65 5.390 0.640 5.120 1.00 0.00 O +ATOM 197 HW1 SOL 65 4.580 0.650 5.700 1.00 0.00 H +ATOM 198 HW2 SOL 65 5.420 1.470 4.570 1.00 0.00 H +ATOM 199 OW SOL 66 14.341 11.881 0.410 1.00 0.00 O +ATOM 200 HW1 SOL 66 14.661 11.121 0.980 1.00 0.00 H +ATOM 201 HW2 SOL 66 13.421 12.151 0.710 1.00 0.00 H +ATOM 202 OW SOL 67 2.970 0.350 1.710 1.00 0.00 O +ATOM 203 HW1 SOL 67 3.460 1.190 1.500 1.00 0.00 H +ATOM 204 HW2 SOL 67 3.590 -0.300 2.160 1.00 0.00 H +ATOM 205 OW SOL 68 9.351 2.360 4.800 1.00 0.00 O +ATOM 206 HW1 SOL 68 8.871 2.770 4.020 1.00 0.00 H +ATOM 207 HW2 SOL 68 10.341 2.340 4.610 1.00 0.00 H +ATOM 208 OW SOL 69 10.761 6.830 14.641 1.00 0.00 O +ATOM 209 HW1 SOL 69 9.961 6.220 14.671 1.00 0.00 H +ATOM 210 HW2 SOL 69 11.571 6.300 14.401 1.00 0.00 H +ATOM 211 OW SOL 70 12.271 15.701 7.930 1.00 0.00 O +ATOM 212 HW1 SOL 70 12.481 16.441 7.280 1.00 0.00 H +ATOM 213 HW2 SOL 70 12.951 15.701 8.660 1.00 0.00 H +ATOM 214 OW SOL 71 4.590 11.521 7.410 1.00 0.00 O +ATOM 215 HW1 SOL 71 3.880 11.251 8.060 1.00 0.00 H +ATOM 216 HW2 SOL 71 4.330 11.241 6.480 1.00 0.00 H +ATOM 217 OW SOL 72 12.711 17.971 5.910 1.00 0.00 O +ATOM 218 HW1 SOL 72 13.151 18.611 5.270 1.00 0.00 H +ATOM 219 HW2 SOL 72 12.211 18.491 6.610 1.00 0.00 H +ATOM 220 OW SOL 73 10.321 5.490 0.160 1.00 0.00 O +ATOM 221 HW1 SOL 73 9.911 6.310 -0.230 1.00 0.00 H +ATOM 222 HW2 SOL 73 10.961 5.750 0.890 1.00 0.00 H +ATOM 223 OW SOL 74 5.610 2.220 11.471 1.00 0.00 O +ATOM 224 HW1 SOL 74 5.990 1.380 11.841 1.00 0.00 H +ATOM 225 HW2 SOL 74 4.730 2.410 11.911 1.00 0.00 H +ATOM 226 OW SOL 75 8.660 4.540 6.420 1.00 0.00 O +ATOM 227 HW1 SOL 75 8.340 5.260 5.800 1.00 0.00 H +ATOM 228 HW2 SOL 75 8.900 3.730 5.890 1.00 0.00 H +ATOM 229 OW SOL 76 10.171 0.390 7.530 1.00 0.00 O +ATOM 230 HW1 SOL 76 9.451 0.440 6.840 1.00 0.00 H +ATOM 231 HW2 SOL 76 9.931 -0.300 8.220 1.00 0.00 H +ATOM 232 OW SOL 77 14.291 11.731 8.670 1.00 0.00 O +ATOM 233 HW1 SOL 77 13.741 10.891 8.600 1.00 0.00 H +ATOM 234 HW2 SOL 77 14.551 12.021 7.750 1.00 0.00 H +ATOM 235 OW SOL 78 14.661 5.900 9.921 1.00 0.00 O +ATOM 236 HW1 SOL 78 14.361 4.950 9.991 1.00 0.00 H +ATOM 237 HW2 SOL 78 15.391 6.060 10.581 1.00 0.00 H +ATOM 238 OW SOL 79 18.571 8.330 3.770 1.00 0.00 O +ATOM 239 HW1 SOL 79 18.991 7.690 4.410 1.00 0.00 H +ATOM 240 HW2 SOL 79 18.191 7.820 2.990 1.00 0.00 H +ATOM 241 OW SOL 80 4.880 13.851 1.740 1.00 0.00 O +ATOM 242 HW1 SOL 80 4.010 13.701 2.210 1.00 0.00 H +ATOM 243 HW2 SOL 80 4.710 14.111 0.790 1.00 0.00 H +ATOM 244 OW SOL 81 16.641 12.801 6.570 1.00 0.00 O +ATOM 245 HW1 SOL 81 17.631 12.881 6.710 1.00 0.00 H +ATOM 246 HW2 SOL 81 16.191 13.641 6.880 1.00 0.00 H +ATOM 247 OW SOL 82 13.901 5.750 0.780 1.00 0.00 O +ATOM 248 HW1 SOL 82 13.361 5.540 1.590 1.00 0.00 H +ATOM 249 HW2 SOL 82 14.811 5.340 0.870 1.00 0.00 H +ATOM 250 OW SOL 83 5.270 2.560 3.280 1.00 0.00 O +ATOM 251 HW1 SOL 83 5.540 1.970 2.530 1.00 0.00 H +ATOM 252 HW2 SOL 83 5.270 3.510 2.970 1.00 0.00 H +ATOM 253 OW SOL 84 17.541 12.231 15.881 1.00 0.00 O +ATOM 254 HW1 SOL 84 18.451 11.841 15.751 1.00 0.00 H +ATOM 255 HW2 SOL 84 17.621 13.191 16.121 1.00 0.00 H +ATOM 256 OW SOL 85 10.641 13.471 13.401 1.00 0.00 O +ATOM 257 HW1 SOL 85 9.841 13.241 13.951 1.00 0.00 H +ATOM 258 HW2 SOL 85 11.471 13.211 13.891 1.00 0.00 H +ATOM 259 OW SOL 86 11.111 11.951 11.001 1.00 0.00 O +ATOM 260 HW1 SOL 86 10.711 12.391 11.811 1.00 0.00 H +ATOM 261 HW2 SOL 86 10.701 12.321 10.171 1.00 0.00 H +ATOM 262 OW SOL 87 16.381 10.991 10.791 1.00 0.00 O +ATOM 263 HW1 SOL 87 16.431 11.801 11.381 1.00 0.00 H +ATOM 264 HW2 SOL 87 15.521 11.011 10.281 1.00 0.00 H +ATOM 265 OW SOL 88 9.150 0.890 14.021 1.00 0.00 O +ATOM 266 HW1 SOL 88 9.400 0.690 13.071 1.00 0.00 H +ATOM 267 HW2 SOL 88 9.870 1.450 14.441 1.00 0.00 H +ATOM 268 OW SOL 89 9.801 11.161 17.191 1.00 0.00 O +ATOM 269 HW1 SOL 89 8.811 11.221 17.291 1.00 0.00 H +ATOM 270 HW2 SOL 89 10.031 10.361 16.631 1.00 0.00 H +ATOM 271 OW SOL 90 7.050 10.501 3.680 1.00 0.00 O +ATOM 272 HW1 SOL 90 6.910 10.571 4.670 1.00 0.00 H +ATOM 273 HW2 SOL 90 7.890 9.991 3.500 1.00 0.00 H +ATOM 274 OW SOL 91 4.100 8.130 12.511 1.00 0.00 O +ATOM 275 HW1 SOL 91 4.960 8.250 13.011 1.00 0.00 H +ATOM 276 HW2 SOL 91 3.680 7.260 12.781 1.00 0.00 H +ATOM 277 OW SOL 92 12.741 3.860 12.621 1.00 0.00 O +ATOM 278 HW1 SOL 92 12.951 4.600 13.261 1.00 0.00 H +ATOM 279 HW2 SOL 92 11.851 4.030 12.191 1.00 0.00 H +ATOM 280 OW SOL 93 0.640 15.641 13.311 1.00 0.00 O +ATOM 281 HW1 SOL 93 0.180 16.461 12.971 1.00 0.00 H +ATOM 282 HW2 SOL 93 1.620 15.831 13.401 1.00 0.00 H +ATOM 283 OW SOL 94 3.670 11.001 5.010 1.00 0.00 O +ATOM 284 HW1 SOL 94 3.600 11.831 4.450 1.00 0.00 H +ATOM 285 HW2 SOL 94 3.710 10.201 4.410 1.00 0.00 H +ATOM 286 OW SOL 95 5.660 5.370 8.650 1.00 0.00 O +ATOM 287 HW1 SOL 95 5.780 6.030 7.910 1.00 0.00 H +ATOM 288 HW2 SOL 95 6.120 5.710 9.480 1.00 0.00 H +ATOM 289 OW SOL 96 12.521 13.481 3.880 1.00 0.00 O +ATOM 290 HW1 SOL 96 13.021 14.251 4.280 1.00 0.00 H +ATOM 291 HW2 SOL 96 11.571 13.501 4.200 1.00 0.00 H +ATOM 292 OW SOL 97 12.721 14.451 11.421 1.00 0.00 O +ATOM 293 HW1 SOL 97 13.191 14.581 12.291 1.00 0.00 H +ATOM 294 HW2 SOL 97 12.061 13.711 11.511 1.00 0.00 H +ATOM 295 OW SOL 98 15.821 6.390 4.720 1.00 0.00 O +ATOM 296 HW1 SOL 98 15.511 7.000 5.450 1.00 0.00 H +ATOM 297 HW2 SOL 98 16.321 6.910 4.030 1.00 0.00 H +ATOM 298 OW SOL 99 3.540 15.101 13.291 1.00 0.00 O +ATOM 299 HW1 SOL 99 3.330 14.661 12.421 1.00 0.00 H +ATOM 300 HW2 SOL 99 4.510 15.361 13.321 1.00 0.00 H +ATOM 301 OW SOL 100 4.020 7.510 15.981 1.00 0.00 O +ATOM 302 HW1 SOL 100 4.700 8.060 15.511 1.00 0.00 H +ATOM 303 HW2 SOL 100 4.420 6.630 16.251 1.00 0.00 H +ATOM 304 OW SOL 101 15.871 7.790 16.701 1.00 0.00 O +ATOM 305 HW1 SOL 101 14.951 8.170 16.651 1.00 0.00 H +ATOM 306 HW2 SOL 101 16.471 8.260 16.051 1.00 0.00 H +ATOM 307 OW SOL 102 10.131 1.050 17.701 1.00 0.00 O +ATOM 308 HW1 SOL 102 10.191 1.900 17.181 1.00 0.00 H +ATOM 309 HW2 SOL 102 10.451 0.290 17.131 1.00 0.00 H +ATOM 310 OW SOL 103 5.040 0.500 17.401 1.00 0.00 O +ATOM 311 HW1 SOL 103 4.620 -0.070 16.701 1.00 0.00 H +ATOM 312 HW2 SOL 103 4.380 1.190 17.721 1.00 0.00 H +ATOM 313 OW SOL 104 5.730 8.700 10.291 1.00 0.00 O +ATOM 314 HW1 SOL 104 6.170 9.590 10.201 1.00 0.00 H +ATOM 315 HW2 SOL 104 5.100 8.700 11.061 1.00 0.00 H +ATOM 316 OW SOL 105 13.601 8.620 10.451 1.00 0.00 O +ATOM 317 HW1 SOL 105 12.851 8.620 9.791 1.00 0.00 H +ATOM 318 HW2 SOL 105 13.971 7.700 10.541 1.00 0.00 H +ATOM 319 OW SOL 106 12.091 5.250 2.750 1.00 0.00 O +ATOM 320 HW1 SOL 106 12.221 4.410 3.290 1.00 0.00 H +ATOM 321 HW2 SOL 106 11.801 5.990 3.350 1.00 0.00 H +ATOM 322 OW SOL 107 0.370 13.101 12.821 1.00 0.00 O +ATOM 323 HW1 SOL 107 0.900 12.611 13.501 1.00 0.00 H +ATOM 324 HW2 SOL 107 0.590 14.081 12.871 1.00 0.00 H +ATOM 325 OW SOL 108 7.320 6.340 10.641 1.00 0.00 O +ATOM 326 HW1 SOL 108 7.910 6.080 9.881 1.00 0.00 H +ATOM 327 HW2 SOL 108 7.040 7.300 10.531 1.00 0.00 H +ATOM 328 OW SOL 109 17.281 9.351 18.541 1.00 0.00 O +ATOM 329 HW1 SOL 109 16.821 9.281 17.651 1.00 0.00 H +ATOM 330 HW2 SOL 109 16.661 9.791 19.201 1.00 0.00 H +ATOM 331 OW SOL 110 3.070 0.630 6.180 1.00 0.00 O +ATOM 332 HW1 SOL 110 2.960 1.570 6.510 1.00 0.00 H +ATOM 333 HW2 SOL 110 3.020 0.000 6.950 1.00 0.00 H +ATOM 334 OW SOL 111 16.221 3.670 3.740 1.00 0.00 O +ATOM 335 HW1 SOL 111 16.241 2.910 4.380 1.00 0.00 H +ATOM 336 HW2 SOL 111 15.741 4.440 4.140 1.00 0.00 H +ATOM 337 OW SOL 112 10.231 7.660 9.661 1.00 0.00 O +ATOM 338 HW1 SOL 112 10.381 7.870 10.621 1.00 0.00 H +ATOM 339 HW2 SOL 112 9.931 6.710 9.571 1.00 0.00 H +ATOM 340 OW SOL 113 9.801 15.731 17.001 1.00 0.00 O +ATOM 341 HW1 SOL 113 9.601 16.171 16.121 1.00 0.00 H +ATOM 342 HW2 SOL 113 10.191 14.821 16.841 1.00 0.00 H +ATOM 343 OW SOL 114 18.591 15.181 16.051 1.00 0.00 O +ATOM 344 HW1 SOL 114 18.731 15.451 15.101 1.00 0.00 H +ATOM 345 HW2 SOL 114 19.421 15.401 16.581 1.00 0.00 H +ATOM 346 OW SOL 115 3.500 8.980 18.041 1.00 0.00 O +ATOM 347 HW1 SOL 115 4.260 9.420 18.521 1.00 0.00 H +ATOM 348 HW2 SOL 115 3.850 8.510 17.221 1.00 0.00 H +ATOM 349 OW SOL 116 15.401 2.740 1.250 1.00 0.00 O +ATOM 350 HW1 SOL 116 14.791 1.990 1.480 1.00 0.00 H +ATOM 351 HW2 SOL 116 15.621 3.260 2.080 1.00 0.00 H +ATOM 352 OW SOL 117 13.031 8.380 0.420 1.00 0.00 O +ATOM 353 HW1 SOL 117 13.371 7.450 0.570 1.00 0.00 H +ATOM 354 HW2 SOL 117 13.211 8.650 -0.530 1.00 0.00 H +ATOM 355 OW SOL 118 10.681 13.331 8.490 1.00 0.00 O +ATOM 356 HW1 SOL 118 10.751 12.491 7.940 1.00 0.00 H +ATOM 357 HW2 SOL 118 11.301 14.021 8.130 1.00 0.00 H +ATOM 358 OW SOL 119 3.190 8.100 9.491 1.00 0.00 O +ATOM 359 HW1 SOL 119 4.120 8.460 9.541 1.00 0.00 H +ATOM 360 HW2 SOL 119 3.130 7.250 10.011 1.00 0.00 H +ATOM 361 OW SOL 120 3.390 5.090 10.061 1.00 0.00 O +ATOM 362 HW1 SOL 120 2.870 4.260 9.891 1.00 0.00 H +ATOM 363 HW2 SOL 120 4.160 5.140 9.421 1.00 0.00 H +ATOM 364 OW SOL 121 11.381 3.800 16.781 1.00 0.00 O +ATOM 365 HW1 SOL 121 10.931 4.430 17.421 1.00 0.00 H +ATOM 366 HW2 SOL 121 12.311 4.110 16.611 1.00 0.00 H +ATOM 367 OW SOL 122 11.601 2.070 14.771 1.00 0.00 O +ATOM 368 HW1 SOL 122 11.601 2.710 15.541 1.00 0.00 H +ATOM 369 HW2 SOL 122 11.881 2.550 13.941 1.00 0.00 H +ATOM 370 OW SOL 123 0.880 18.011 9.270 1.00 0.00 O +ATOM 371 HW1 SOL 123 0.460 17.151 9.000 1.00 0.00 H +ATOM 372 HW2 SOL 123 1.820 18.041 8.930 1.00 0.00 H +ATOM 373 OW SOL 124 5.040 15.681 9.100 1.00 0.00 O +ATOM 374 HW1 SOL 124 5.700 16.421 9.190 1.00 0.00 H +ATOM 375 HW2 SOL 124 5.480 14.891 8.680 1.00 0.00 H +ATOM 376 OW SOL 125 10.021 7.960 12.381 1.00 0.00 O +ATOM 377 HW1 SOL 125 10.431 7.640 13.241 1.00 0.00 H +ATOM 378 HW2 SOL 125 9.061 7.690 12.351 1.00 0.00 H +ATOM 379 OW SOL 126 0.400 5.440 11.141 1.00 0.00 O +ATOM 380 HW1 SOL 126 1.250 5.110 10.731 1.00 0.00 H +ATOM 381 HW2 SOL 126 0.530 5.590 12.121 1.00 0.00 H +ATOM 382 OW SOL 127 1.890 5.200 17.221 1.00 0.00 O +ATOM 383 HW1 SOL 127 2.480 4.800 16.521 1.00 0.00 H +ATOM 384 HW2 SOL 127 1.310 5.910 16.811 1.00 0.00 H +ATOM 385 OW SOL 128 13.691 9.501 16.601 1.00 0.00 O +ATOM 386 HW1 SOL 128 14.081 10.391 16.801 1.00 0.00 H +ATOM 387 HW2 SOL 128 13.791 9.301 15.631 1.00 0.00 H +ATOM 388 OW SOL 129 8.150 5.720 3.250 1.00 0.00 O +ATOM 389 HW1 SOL 129 8.220 4.830 2.790 1.00 0.00 H +ATOM 390 HW2 SOL 129 7.210 6.060 3.170 1.00 0.00 H +ATOM 391 OW SOL 130 16.571 6.040 12.061 1.00 0.00 O +ATOM 392 HW1 SOL 130 16.191 5.350 12.681 1.00 0.00 H +ATOM 393 HW2 SOL 130 17.391 5.680 11.621 1.00 0.00 H +ATOM 394 OW SOL 131 2.520 15.641 17.441 1.00 0.00 O +ATOM 395 HW1 SOL 131 2.220 16.211 18.201 1.00 0.00 H +ATOM 396 HW2 SOL 131 2.450 14.671 17.701 1.00 0.00 H +ATOM 397 OW SOL 132 6.710 4.640 12.691 1.00 0.00 O +ATOM 398 HW1 SOL 132 6.370 3.750 12.391 1.00 0.00 H +ATOM 399 HW2 SOL 132 6.970 5.180 11.891 1.00 0.00 H +ATOM 400 OW SOL 133 9.300 16.781 14.651 1.00 0.00 O +ATOM 401 HW1 SOL 133 9.060 16.601 13.701 1.00 0.00 H +ATOM 402 HW2 SOL 133 9.600 17.721 14.751 1.00 0.00 H +ATOM 403 OW SOL 134 4.730 5.000 1.910 1.00 0.00 O +ATOM 404 HW1 SOL 134 5.340 5.800 1.950 1.00 0.00 H +ATOM 405 HW2 SOL 134 3.780 5.310 1.980 1.00 0.00 H +ATOM 406 OW SOL 135 1.590 11.371 14.661 1.00 0.00 O +ATOM 407 HW1 SOL 135 1.810 10.761 15.421 1.00 0.00 H +ATOM 408 HW2 SOL 135 1.690 10.881 13.801 1.00 0.00 H +ATOM 409 OW SOL 136 13.471 10.591 12.341 1.00 0.00 O +ATOM 410 HW1 SOL 136 13.711 9.961 11.601 1.00 0.00 H +ATOM 411 HW2 SOL 136 12.571 10.991 12.161 1.00 0.00 H +ATOM 412 OW SOL 137 13.021 8.550 3.090 1.00 0.00 O +ATOM 413 HW1 SOL 137 12.161 8.240 3.510 1.00 0.00 H +ATOM 414 HW2 SOL 137 12.981 8.410 2.100 1.00 0.00 H +ATOM 415 OW SOL 138 17.591 17.471 11.541 1.00 0.00 O +ATOM 416 HW1 SOL 138 18.201 17.771 10.811 1.00 0.00 H +ATOM 417 HW2 SOL 138 17.211 16.581 11.321 1.00 0.00 H +ATOM 418 OW SOL 139 12.521 17.311 11.281 1.00 0.00 O +ATOM 419 HW1 SOL 139 13.361 17.361 10.741 1.00 0.00 H +ATOM 420 HW2 SOL 139 12.291 16.351 11.461 1.00 0.00 H +ATOM 421 OW SOL 140 0.830 12.581 10.221 1.00 0.00 O +ATOM 422 HW1 SOL 140 0.780 12.571 11.221 1.00 0.00 H +ATOM 423 HW2 SOL 140 0.000 12.171 9.841 1.00 0.00 H +ATOM 424 OW SOL 141 6.880 16.621 17.161 1.00 0.00 O +ATOM 425 HW1 SOL 141 6.320 17.431 17.251 1.00 0.00 H +ATOM 426 HW2 SOL 141 7.400 16.661 16.301 1.00 0.00 H +ATOM 427 OW SOL 142 9.030 0.860 1.330 1.00 0.00 O +ATOM 428 HW1 SOL 142 9.540 0.870 0.470 1.00 0.00 H +ATOM 429 HW2 SOL 142 9.590 0.440 2.040 1.00 0.00 H +ATOM 430 OW SOL 143 17.261 1.350 5.230 1.00 0.00 O +ATOM 431 HW1 SOL 143 17.991 1.180 4.560 1.00 0.00 H +ATOM 432 HW2 SOL 143 16.951 0.480 5.610 1.00 0.00 H +ATOM 433 OW SOL 144 13.881 15.731 4.770 1.00 0.00 O +ATOM 434 HW1 SOL 144 14.551 15.851 4.030 1.00 0.00 H +ATOM 435 HW2 SOL 144 13.481 16.621 5.000 1.00 0.00 H +ATOM 436 OW SOL 145 12.801 9.270 6.720 1.00 0.00 O +ATOM 437 HW1 SOL 145 13.401 8.460 6.740 1.00 0.00 H +ATOM 438 HW2 SOL 145 13.201 9.960 6.120 1.00 0.00 H +ATOM 439 OW SOL 146 8.300 12.731 14.221 1.00 0.00 O +ATOM 440 HW1 SOL 146 8.250 13.061 15.171 1.00 0.00 H +ATOM 441 HW2 SOL 146 7.440 12.921 13.761 1.00 0.00 H +ATOM 442 OW SOL 147 6.720 16.161 1.540 1.00 0.00 O +ATOM 443 HW1 SOL 147 6.810 16.261 0.550 1.00 0.00 H +ATOM 444 HW2 SOL 147 6.320 15.271 1.750 1.00 0.00 H +ATOM 445 OW SOL 148 16.501 17.201 13.941 1.00 0.00 O +ATOM 446 HW1 SOL 148 17.031 17.301 13.101 1.00 0.00 H +ATOM 447 HW2 SOL 148 16.231 18.101 14.281 1.00 0.00 H +ATOM 448 OW SOL 149 2.630 3.260 7.200 1.00 0.00 O +ATOM 449 HW1 SOL 149 1.840 3.770 6.860 1.00 0.00 H +ATOM 450 HW2 SOL 149 2.540 3.110 8.180 1.00 0.00 H +ATOM 451 OW SOL 150 11.941 16.121 0.310 1.00 0.00 O +ATOM 452 HW1 SOL 150 12.001 15.191 0.680 1.00 0.00 H +ATOM 453 HW2 SOL 150 11.351 16.121 -0.490 1.00 0.00 H +ATOM 454 OW SOL 151 8.220 10.021 13.721 1.00 0.00 O +ATOM 455 HW1 SOL 151 8.620 10.011 12.801 1.00 0.00 H +ATOM 456 HW2 SOL 151 8.320 10.941 14.121 1.00 0.00 H +ATOM 457 OW SOL 152 9.160 9.100 2.910 1.00 0.00 O +ATOM 458 HW1 SOL 152 9.790 9.480 2.230 1.00 0.00 H +ATOM 459 HW2 SOL 152 9.560 8.270 3.300 1.00 0.00 H +ATOM 460 OW SOL 153 15.041 16.071 0.440 1.00 0.00 O +ATOM 461 HW1 SOL 153 14.121 16.441 0.510 1.00 0.00 H +ATOM 462 HW2 SOL 153 15.421 16.271 -0.460 1.00 0.00 H +ATOM 463 OW SOL 154 3.720 12.881 14.901 1.00 0.00 O +ATOM 464 HW1 SOL 154 3.590 13.811 14.561 1.00 0.00 H +ATOM 465 HW2 SOL 154 2.880 12.361 14.771 1.00 0.00 H +ATOM 466 OW SOL 155 16.141 12.921 12.891 1.00 0.00 O +ATOM 467 HW1 SOL 155 16.741 12.951 13.691 1.00 0.00 H +ATOM 468 HW2 SOL 155 15.391 13.561 13.021 1.00 0.00 H +ATOM 469 OW SOL 156 10.391 10.981 6.960 1.00 0.00 O +ATOM 470 HW1 SOL 156 9.691 10.511 7.500 1.00 0.00 H +ATOM 471 HW2 SOL 156 10.981 10.301 6.530 1.00 0.00 H +ATOM 472 OW SOL 157 10.141 2.360 9.711 1.00 0.00 O +ATOM 473 HW1 SOL 157 10.061 2.000 8.781 1.00 0.00 H +ATOM 474 HW2 SOL 157 10.121 1.600 10.361 1.00 0.00 H +ATOM 475 OW SOL 158 5.900 14.871 4.910 1.00 0.00 O +ATOM 476 HW1 SOL 158 6.320 14.291 4.210 1.00 0.00 H +ATOM 477 HW2 SOL 158 5.460 15.661 4.470 1.00 0.00 H +ATOM 478 OW SOL 159 17.091 3.850 13.811 1.00 0.00 O +ATOM 479 HW1 SOL 159 17.821 4.540 13.851 1.00 0.00 H +ATOM 480 HW2 SOL 159 17.371 3.100 13.221 1.00 0.00 H +ATOM 481 OW SOL 160 2.550 13.481 2.900 1.00 0.00 O +ATOM 482 HW1 SOL 160 1.590 13.491 2.630 1.00 0.00 H +ATOM 483 HW2 SOL 160 2.670 14.011 3.740 1.00 0.00 H +ATOM 484 OW SOL 161 6.720 2.030 14.891 1.00 0.00 O +ATOM 485 HW1 SOL 161 7.620 1.870 14.491 1.00 0.00 H +ATOM 486 HW2 SOL 161 6.800 2.080 15.881 1.00 0.00 H +ATOM 487 OW SOL 162 14.401 8.560 13.981 1.00 0.00 O +ATOM 488 HW1 SOL 162 13.831 9.080 13.351 1.00 0.00 H +ATOM 489 HW2 SOL 162 15.361 8.680 13.741 1.00 0.00 H +ATOM 490 OW SOL 163 11.831 13.351 1.190 1.00 0.00 O +ATOM 491 HW1 SOL 163 10.841 13.241 1.210 1.00 0.00 H +ATOM 492 HW2 SOL 163 12.171 13.501 2.120 1.00 0.00 H +ATOM 493 OW SOL 164 6.130 8.420 14.311 1.00 0.00 O +ATOM 494 HW1 SOL 164 6.690 9.230 14.141 1.00 0.00 H +ATOM 495 HW2 SOL 164 6.720 7.620 14.341 1.00 0.00 H +ATOM 496 OW SOL 165 14.931 17.671 9.591 1.00 0.00 O +ATOM 497 HW1 SOL 165 15.261 18.311 8.901 1.00 0.00 H +ATOM 498 HW2 SOL 165 15.591 17.611 10.341 1.00 0.00 H +ATOM 499 OW SOL 166 7.160 5.650 17.081 1.00 0.00 O +ATOM 500 HW1 SOL 166 7.350 6.300 17.821 1.00 0.00 H +ATOM 501 HW2 SOL 166 7.760 4.850 17.171 1.00 0.00 H +ATOM 502 OW SOL 167 14.501 12.201 16.331 1.00 0.00 O +ATOM 503 HW1 SOL 167 14.411 12.101 17.321 1.00 0.00 H +ATOM 504 HW2 SOL 167 15.461 12.131 16.071 1.00 0.00 H +ATOM 505 OW SOL 168 3.900 17.411 15.601 1.00 0.00 O +ATOM 506 HW1 SOL 168 2.990 17.821 15.581 1.00 0.00 H +ATOM 507 HW2 SOL 168 3.830 16.471 15.921 1.00 0.00 H +ATOM 508 OW SOL 169 16.741 8.830 12.541 1.00 0.00 O +ATOM 509 HW1 SOL 169 16.471 7.940 12.171 1.00 0.00 H +ATOM 510 HW2 SOL 169 16.751 9.510 11.811 1.00 0.00 H +ATOM 511 OW SOL 170 12.251 3.250 4.490 1.00 0.00 O +ATOM 512 HW1 SOL 170 12.901 2.510 4.380 1.00 0.00 H +ATOM 513 HW2 SOL 170 12.451 3.750 5.330 1.00 0.00 H +ATOM 514 OW SOL 171 5.940 7.450 6.520 1.00 0.00 O +ATOM 515 HW1 SOL 171 6.440 8.300 6.330 1.00 0.00 H +ATOM 516 HW2 SOL 171 5.060 7.470 6.040 1.00 0.00 H +ATOM 517 OW SOL 172 17.771 3.420 16.421 1.00 0.00 O +ATOM 518 HW1 SOL 172 17.601 3.730 15.481 1.00 0.00 H +ATOM 519 HW2 SOL 172 16.931 3.050 16.801 1.00 0.00 H +ATOM 520 OW SOL 173 17.301 9.341 15.171 1.00 0.00 O +ATOM 521 HW1 SOL 173 17.681 10.251 15.321 1.00 0.00 H +ATOM 522 HW2 SOL 173 17.221 9.171 14.181 1.00 0.00 H +ATOM 523 OW SOL 174 8.590 13.741 0.160 1.00 0.00 O +ATOM 524 HW1 SOL 174 8.130 13.891 1.040 1.00 0.00 H +ATOM 525 HW2 SOL 174 9.030 14.591 -0.140 1.00 0.00 H +ATOM 526 OW SOL 175 6.610 17.901 9.531 1.00 0.00 O +ATOM 527 HW1 SOL 175 6.150 18.781 9.401 1.00 0.00 H +ATOM 528 HW2 SOL 175 7.600 18.021 9.461 1.00 0.00 H +ATOM 529 OW SOL 176 14.081 18.511 17.201 1.00 0.00 O +ATOM 530 HW1 SOL 176 13.121 18.401 16.931 1.00 0.00 H +ATOM 531 HW2 SOL 176 14.641 17.841 16.721 1.00 0.00 H +ATOM 532 OW SOL 177 8.590 9.561 8.610 1.00 0.00 O +ATOM 533 HW1 SOL 177 9.130 8.871 9.090 1.00 0.00 H +ATOM 534 HW2 SOL 177 8.270 10.251 9.270 1.00 0.00 H +ATOM 535 OW SOL 178 10.831 9.841 0.870 1.00 0.00 O +ATOM 536 HW1 SOL 178 10.601 10.371 0.050 1.00 0.00 H +ATOM 537 HW2 SOL 178 11.641 9.281 0.680 1.00 0.00 H +ATOM 538 OW SOL 179 18.611 15.691 8.510 1.00 0.00 O +ATOM 539 HW1 SOL 179 17.901 15.571 7.810 1.00 0.00 H +ATOM 540 HW2 SOL 179 18.621 14.901 9.110 1.00 0.00 H +ATOM 541 OW SOL 180 0.790 12.401 6.530 1.00 0.00 O +ATOM 542 HW1 SOL 180 0.780 11.931 7.410 1.00 0.00 H +ATOM 543 HW2 SOL 180 1.610 12.121 6.020 1.00 0.00 H +ATOM 544 OW SOL 181 6.720 13.911 16.241 1.00 0.00 O +ATOM 545 HW1 SOL 181 5.940 13.411 16.621 1.00 0.00 H +ATOM 546 HW2 SOL 181 6.690 14.861 16.551 1.00 0.00 H +ATOM 547 OW SOL 182 4.280 4.240 5.200 1.00 0.00 O +ATOM 548 HW1 SOL 182 4.580 3.520 4.580 1.00 0.00 H +ATOM 549 HW2 SOL 182 3.890 3.840 6.030 1.00 0.00 H +ATOM 550 OW SOL 183 17.051 14.871 11.041 1.00 0.00 O +ATOM 551 HW1 SOL 183 16.121 14.621 10.771 1.00 0.00 H +ATOM 552 HW2 SOL 183 17.311 14.371 11.861 1.00 0.00 H +ATOM 553 OW SOL 184 3.170 5.470 12.801 1.00 0.00 O +ATOM 554 HW1 SOL 184 3.550 4.880 13.521 1.00 0.00 H +ATOM 555 HW2 SOL 184 3.570 5.210 11.921 1.00 0.00 H +ATOM 556 OW SOL 185 8.120 15.861 6.870 1.00 0.00 O +ATOM 557 HW1 SOL 185 8.440 15.961 5.930 1.00 0.00 H +ATOM 558 HW2 SOL 185 7.330 15.241 6.890 1.00 0.00 H +ATOM 559 OW SOL 186 14.241 2.140 11.121 1.00 0.00 O +ATOM 560 HW1 SOL 186 14.761 1.490 11.671 1.00 0.00 H +ATOM 561 HW2 SOL 186 13.751 2.770 11.731 1.00 0.00 H +ATOM 562 OW SOL 187 10.011 0.340 11.541 1.00 0.00 O +ATOM 563 HW1 SOL 187 9.381 -0.380 11.231 1.00 0.00 H +ATOM 564 HW2 SOL 187 10.941 -0.020 11.541 1.00 0.00 H +ATOM 565 OW SOL 188 7.700 13.301 3.010 1.00 0.00 O +ATOM 566 HW1 SOL 188 7.240 12.431 3.180 1.00 0.00 H +ATOM 567 HW2 SOL 188 8.610 13.271 3.420 1.00 0.00 H +ATOM 568 OW SOL 189 6.180 15.671 12.841 1.00 0.00 O +ATOM 569 HW1 SOL 189 6.130 16.491 13.411 1.00 0.00 H +ATOM 570 HW2 SOL 189 7.070 15.641 12.391 1.00 0.00 H +ATOM 571 OW SOL 190 13.521 0.520 1.680 1.00 0.00 O +ATOM 572 HW1 SOL 190 13.871 0.110 0.840 1.00 0.00 H +ATOM 573 HW2 SOL 190 12.621 0.140 1.880 1.00 0.00 H +ATOM 574 OW SOL 191 13.001 4.530 6.910 1.00 0.00 O +ATOM 575 HW1 SOL 191 12.411 5.330 6.950 1.00 0.00 H +ATOM 576 HW2 SOL 191 13.151 4.180 7.840 1.00 0.00 H +ATOM 577 OW SOL 192 15.931 2.210 8.820 1.00 0.00 O +ATOM 578 HW1 SOL 192 15.091 2.200 9.360 1.00 0.00 H +ATOM 579 HW2 SOL 192 15.951 3.040 8.260 1.00 0.00 H +ATOM 580 OW SOL 193 0.390 10.771 3.000 1.00 0.00 O +ATOM 581 HW1 SOL 193 1.380 10.661 2.910 1.00 0.00 H +ATOM 582 HW2 SOL 193 -0.010 9.911 3.320 1.00 0.00 H +ATOM 583 OW SOL 194 8.750 16.461 3.370 1.00 0.00 O +ATOM 584 HW1 SOL 194 7.980 16.111 2.830 1.00 0.00 H +ATOM 585 HW2 SOL 194 8.430 17.171 3.990 1.00 0.00 H +ATOM 586 OW SOL 195 5.690 12.751 30.271 1.00 0.00 O +ATOM 587 HW1 SOL 195 4.760 12.681 29.901 1.00 0.00 H +ATOM 588 HW2 SOL 195 5.800 13.641 30.711 1.00 0.00 H +ATOM 589 OW SOL 196 15.551 15.111 25.651 1.00 0.00 O +ATOM 590 HW1 SOL 196 14.981 14.951 26.461 1.00 0.00 H +ATOM 591 HW2 SOL 196 14.961 15.211 24.851 1.00 0.00 H +ATOM 592 OW SOL 197 17.431 6.180 27.181 1.00 0.00 O +ATOM 593 HW1 SOL 197 17.761 7.120 27.181 1.00 0.00 H +ATOM 594 HW2 SOL 197 17.941 5.640 27.841 1.00 0.00 H +ATOM 595 OW SOL 198 11.351 7.030 25.791 1.00 0.00 O +ATOM 596 HW1 SOL 198 11.921 7.810 25.541 1.00 0.00 H +ATOM 597 HW2 SOL 198 10.751 7.290 26.551 1.00 0.00 H +ATOM 598 OW SOL 199 17.551 6.070 20.931 1.00 0.00 O +ATOM 599 HW1 SOL 199 17.431 5.940 19.941 1.00 0.00 H +ATOM 600 HW2 SOL 199 17.251 5.260 21.421 1.00 0.00 H +ATOM 601 OW SOL 200 7.680 11.441 28.851 1.00 0.00 O +ATOM 602 HW1 SOL 200 6.900 11.611 29.451 1.00 0.00 H +ATOM 603 HW2 SOL 200 8.020 12.311 28.491 1.00 0.00 H +ATOM 604 OW SOL 201 6.850 10.121 25.271 1.00 0.00 O +ATOM 605 HW1 SOL 201 7.540 9.961 25.971 1.00 0.00 H +ATOM 606 HW2 SOL 201 6.120 10.691 25.651 1.00 0.00 H +ATOM 607 OW SOL 202 2.400 10.911 27.481 1.00 0.00 O +ATOM 608 HW1 SOL 202 2.540 10.071 28.001 1.00 0.00 H +ATOM 609 HW2 SOL 202 1.850 11.551 28.031 1.00 0.00 H +ATOM 610 OW SOL 203 6.060 9.641 19.851 1.00 0.00 O +ATOM 611 HW1 SOL 203 6.130 10.481 19.311 1.00 0.00 H +ATOM 612 HW2 SOL 203 6.520 9.771 20.731 1.00 0.00 H +ATOM 613 OW SOL 204 1.220 6.430 24.251 1.00 0.00 O +ATOM 614 HW1 SOL 204 0.770 5.550 24.421 1.00 0.00 H +ATOM 615 HW2 SOL 204 1.210 6.970 25.091 1.00 0.00 H +ATOM 616 OW SOL 205 18.421 17.671 22.211 1.00 0.00 O +ATOM 617 HW1 SOL 205 18.961 17.381 23.011 1.00 0.00 H +ATOM 618 HW2 SOL 205 18.721 18.571 21.921 1.00 0.00 H +ATOM 619 OW SOL 206 16.891 9.220 24.741 1.00 0.00 O +ATOM 620 HW1 SOL 206 17.841 8.930 24.821 1.00 0.00 H +ATOM 621 HW2 SOL 206 16.811 9.870 23.991 1.00 0.00 H +ATOM 622 OW SOL 207 16.411 11.081 22.941 1.00 0.00 O +ATOM 623 HW1 SOL 207 17.271 11.101 22.421 1.00 0.00 H +ATOM 624 HW2 SOL 207 16.551 11.551 23.821 1.00 0.00 H +ATOM 625 OW SOL 208 6.130 13.651 25.881 1.00 0.00 O +ATOM 626 HW1 SOL 208 5.640 12.781 25.971 1.00 0.00 H +ATOM 627 HW2 SOL 208 5.900 14.081 25.011 1.00 0.00 H +ATOM 628 OW SOL 209 8.090 0.040 23.641 1.00 0.00 O +ATOM 629 HW1 SOL 209 8.490 0.950 23.551 1.00 0.00 H +ATOM 630 HW2 SOL 209 7.090 0.120 23.701 1.00 0.00 H +ATOM 631 OW SOL 210 1.970 9.761 0.031 1.00 0.00 O +ATOM 632 HW1 SOL 210 2.860 9.311 -0.109 1.00 0.00 H +ATOM 633 HW2 SOL 210 1.240 9.111 -0.159 1.00 0.00 H +ATOM 634 OW SOL 211 15.251 9.991 20.521 1.00 0.00 O +ATOM 635 HW1 SOL 211 14.621 9.231 20.651 1.00 0.00 H +ATOM 636 HW2 SOL 211 15.731 10.171 21.381 1.00 0.00 H +ATOM 637 OW SOL 212 14.661 14.171 28.151 1.00 0.00 O +ATOM 638 HW1 SOL 212 14.071 14.231 28.951 1.00 0.00 H +ATOM 639 HW2 SOL 212 14.511 13.291 27.691 1.00 0.00 H +ATOM 640 OW SOL 213 16.671 17.141 24.341 1.00 0.00 O +ATOM 641 HW1 SOL 213 16.261 16.911 23.461 1.00 0.00 H +ATOM 642 HW2 SOL 213 16.491 16.401 24.991 1.00 0.00 H +ATOM 643 OW SOL 214 5.980 7.290 21.321 1.00 0.00 O +ATOM 644 HW1 SOL 214 6.220 7.980 20.641 1.00 0.00 H +ATOM 645 HW2 SOL 214 5.200 7.620 21.861 1.00 0.00 H +ATOM 646 OW SOL 215 12.811 3.450 28.061 1.00 0.00 O +ATOM 647 HW1 SOL 215 11.951 2.950 27.931 1.00 0.00 H +ATOM 648 HW2 SOL 215 13.431 2.910 28.621 1.00 0.00 H +ATOM 649 OW SOL 216 15.761 16.621 21.691 1.00 0.00 O +ATOM 650 HW1 SOL 216 16.651 17.081 21.721 1.00 0.00 H +ATOM 651 HW2 SOL 216 15.551 16.381 20.741 1.00 0.00 H +ATOM 652 OW SOL 217 10.411 7.010 22.911 1.00 0.00 O +ATOM 653 HW1 SOL 217 10.671 6.970 23.871 1.00 0.00 H +ATOM 654 HW2 SOL 217 9.561 6.500 22.771 1.00 0.00 H +ATOM 655 OW SOL 218 8.650 3.480 20.571 1.00 0.00 O +ATOM 656 HW1 SOL 218 9.240 4.110 20.081 1.00 0.00 H +ATOM 657 HW2 SOL 218 8.840 2.540 20.281 1.00 0.00 H +ATOM 658 OW SOL 219 13.621 11.441 24.071 1.00 0.00 O +ATOM 659 HW1 SOL 219 14.451 11.151 23.591 1.00 0.00 H +ATOM 660 HW2 SOL 219 13.131 12.111 23.511 1.00 0.00 H +ATOM 661 OW SOL 220 5.500 1.960 27.471 1.00 0.00 O +ATOM 662 HW1 SOL 220 5.450 1.910 28.471 1.00 0.00 H +ATOM 663 HW2 SOL 220 5.520 2.920 27.181 1.00 0.00 H +ATOM 664 OW SOL 221 10.081 14.561 23.391 1.00 0.00 O +ATOM 665 HW1 SOL 221 9.621 15.281 22.871 1.00 0.00 H +ATOM 666 HW2 SOL 221 10.041 14.761 24.371 1.00 0.00 H +ATOM 667 OW SOL 222 3.510 18.011 27.151 1.00 0.00 O +ATOM 668 HW1 SOL 222 4.010 17.151 27.211 1.00 0.00 H +ATOM 669 HW2 SOL 222 4.160 18.781 27.121 1.00 0.00 H +ATOM 670 OW SOL 223 17.951 10.661 27.351 1.00 0.00 O +ATOM 671 HW1 SOL 223 17.331 10.511 26.591 1.00 0.00 H +ATOM 672 HW2 SOL 223 17.431 10.771 28.201 1.00 0.00 H +ATOM 673 OW SOL 224 3.210 9.431 21.041 1.00 0.00 O +ATOM 674 HW1 SOL 224 4.030 9.821 20.621 1.00 0.00 H +ATOM 675 HW2 SOL 224 2.940 8.611 20.551 1.00 0.00 H +ATOM 676 OW SOL 225 14.581 7.350 25.901 1.00 0.00 O +ATOM 677 HW1 SOL 225 14.531 6.700 26.651 1.00 0.00 H +ATOM 678 HW2 SOL 225 15.381 7.940 26.031 1.00 0.00 H +ATOM 679 OW SOL 226 11.111 17.761 20.991 1.00 0.00 O +ATOM 680 HW1 SOL 226 10.511 17.141 21.491 1.00 0.00 H +ATOM 681 HW2 SOL 226 11.421 17.321 20.141 1.00 0.00 H +ATOM 682 OW SOL 227 16.321 13.771 19.431 1.00 0.00 O +ATOM 683 HW1 SOL 227 16.001 14.711 19.331 1.00 0.00 H +ATOM 684 HW2 SOL 227 15.561 13.141 19.311 1.00 0.00 H +ATOM 685 OW SOL 228 4.640 17.431 21.851 1.00 0.00 O +ATOM 686 HW1 SOL 228 4.970 17.821 22.711 1.00 0.00 H +ATOM 687 HW2 SOL 228 5.400 17.361 21.201 1.00 0.00 H +ATOM 688 OW SOL 229 14.001 1.070 22.881 1.00 0.00 O +ATOM 689 HW1 SOL 229 13.761 0.700 21.981 1.00 0.00 H +ATOM 690 HW2 SOL 229 14.991 1.230 22.921 1.00 0.00 H +ATOM 691 OW SOL 230 2.490 17.851 31.031 1.00 0.00 O +ATOM 692 HW1 SOL 230 3.060 17.201 31.531 1.00 0.00 H +ATOM 693 HW2 SOL 230 2.330 17.521 30.101 1.00 0.00 H +ATOM 694 OW SOL 231 9.401 16.981 27.661 1.00 0.00 O +ATOM 695 HW1 SOL 231 10.201 16.411 27.871 1.00 0.00 H +ATOM 696 HW2 SOL 231 8.911 16.581 26.891 1.00 0.00 H +ATOM 697 OW SOL 232 3.820 7.000 23.421 1.00 0.00 O +ATOM 698 HW1 SOL 232 4.270 6.100 23.391 1.00 0.00 H +ATOM 699 HW2 SOL 232 2.880 6.890 23.751 1.00 0.00 H +ATOM 700 OW SOL 233 6.140 1.220 19.791 1.00 0.00 O +ATOM 701 HW1 SOL 233 7.120 1.000 19.861 1.00 0.00 H +ATOM 702 HW2 SOL 233 5.830 1.050 18.861 1.00 0.00 H +ATOM 703 OW SOL 234 8.030 14.021 27.861 1.00 0.00 O +ATOM 704 HW1 SOL 234 8.930 14.161 27.441 1.00 0.00 H +ATOM 705 HW2 SOL 234 7.320 14.041 27.151 1.00 0.00 H +ATOM 706 OW SOL 235 9.220 5.030 27.611 1.00 0.00 O +ATOM 707 HW1 SOL 235 8.970 4.940 26.651 1.00 0.00 H +ATOM 708 HW2 SOL 235 9.700 4.210 27.921 1.00 0.00 H +ATOM 709 OW SOL 236 5.390 0.640 23.741 1.00 0.00 O +ATOM 710 HW1 SOL 236 4.580 0.650 24.321 1.00 0.00 H +ATOM 711 HW2 SOL 236 5.420 1.470 23.191 1.00 0.00 H +ATOM 712 OW SOL 237 14.341 11.881 19.031 1.00 0.00 O +ATOM 713 HW1 SOL 237 14.661 11.121 19.601 1.00 0.00 H +ATOM 714 HW2 SOL 237 13.421 12.151 19.331 1.00 0.00 H +ATOM 715 OW SOL 238 2.970 0.350 20.331 1.00 0.00 O +ATOM 716 HW1 SOL 238 3.460 1.190 20.121 1.00 0.00 H +ATOM 717 HW2 SOL 238 3.590 -0.300 20.781 1.00 0.00 H +ATOM 718 OW SOL 239 9.351 2.360 23.421 1.00 0.00 O +ATOM 719 HW1 SOL 239 8.871 2.770 22.641 1.00 0.00 H +ATOM 720 HW2 SOL 239 10.341 2.340 23.231 1.00 0.00 H +ATOM 721 OW SOL 240 12.271 15.701 26.551 1.00 0.00 O +ATOM 722 HW1 SOL 240 12.481 16.441 25.901 1.00 0.00 H +ATOM 723 HW2 SOL 240 12.951 15.701 27.281 1.00 0.00 H +ATOM 724 OW SOL 241 4.590 11.521 26.031 1.00 0.00 O +ATOM 725 HW1 SOL 241 3.880 11.251 26.681 1.00 0.00 H +ATOM 726 HW2 SOL 241 4.330 11.241 25.101 1.00 0.00 H +ATOM 727 OW SOL 242 12.711 17.971 24.531 1.00 0.00 O +ATOM 728 HW1 SOL 242 13.151 18.611 23.891 1.00 0.00 H +ATOM 729 HW2 SOL 242 12.211 18.491 25.231 1.00 0.00 H +ATOM 730 OW SOL 243 10.321 5.490 18.781 1.00 0.00 O +ATOM 731 HW1 SOL 243 9.911 6.310 18.391 1.00 0.00 H +ATOM 732 HW2 SOL 243 10.961 5.750 19.511 1.00 0.00 H +ATOM 733 OW SOL 244 8.660 4.540 25.041 1.00 0.00 O +ATOM 734 HW1 SOL 244 8.340 5.260 24.421 1.00 0.00 H +ATOM 735 HW2 SOL 244 8.900 3.730 24.511 1.00 0.00 H +ATOM 736 OW SOL 245 10.171 0.390 26.151 1.00 0.00 O +ATOM 737 HW1 SOL 245 9.451 0.440 25.461 1.00 0.00 H +ATOM 738 HW2 SOL 245 9.931 -0.300 26.841 1.00 0.00 H +ATOM 739 OW SOL 246 14.291 11.731 27.291 1.00 0.00 O +ATOM 740 HW1 SOL 246 13.741 10.891 27.221 1.00 0.00 H +ATOM 741 HW2 SOL 246 14.551 12.021 26.371 1.00 0.00 H +ATOM 742 OW SOL 247 14.661 5.900 28.541 1.00 0.00 O +ATOM 743 HW1 SOL 247 14.361 4.950 28.611 1.00 0.00 H +ATOM 744 HW2 SOL 247 15.391 6.060 29.201 1.00 0.00 H +ATOM 745 OW SOL 248 18.571 8.330 22.391 1.00 0.00 O +ATOM 746 HW1 SOL 248 18.991 7.690 23.031 1.00 0.00 H +ATOM 747 HW2 SOL 248 18.191 7.820 21.611 1.00 0.00 H +ATOM 748 OW SOL 249 4.880 13.851 20.361 1.00 0.00 O +ATOM 749 HW1 SOL 249 4.010 13.701 20.831 1.00 0.00 H +ATOM 750 HW2 SOL 249 4.710 14.111 19.411 1.00 0.00 H +ATOM 751 OW SOL 250 16.641 12.801 25.191 1.00 0.00 O +ATOM 752 HW1 SOL 250 17.631 12.881 25.331 1.00 0.00 H +ATOM 753 HW2 SOL 250 16.191 13.641 25.501 1.00 0.00 H +ATOM 754 OW SOL 251 13.901 5.750 19.401 1.00 0.00 O +ATOM 755 HW1 SOL 251 13.361 5.540 20.211 1.00 0.00 H +ATOM 756 HW2 SOL 251 14.811 5.340 19.491 1.00 0.00 H +ATOM 757 OW SOL 252 5.270 2.560 21.901 1.00 0.00 O +ATOM 758 HW1 SOL 252 5.540 1.970 21.151 1.00 0.00 H +ATOM 759 HW2 SOL 252 5.270 3.510 21.591 1.00 0.00 H +ATOM 760 OW SOL 253 11.111 11.951 29.621 1.00 0.00 O +ATOM 761 HW1 SOL 253 10.711 12.391 30.431 1.00 0.00 H +ATOM 762 HW2 SOL 253 10.701 12.321 28.791 1.00 0.00 H +ATOM 763 OW SOL 254 16.381 10.991 29.411 1.00 0.00 O +ATOM 764 HW1 SOL 254 16.431 11.801 30.001 1.00 0.00 H +ATOM 765 HW2 SOL 254 15.521 11.011 28.901 1.00 0.00 H +ATOM 766 OW SOL 255 7.050 10.501 22.301 1.00 0.00 O +ATOM 767 HW1 SOL 255 6.910 10.571 23.291 1.00 0.00 H +ATOM 768 HW2 SOL 255 7.890 9.991 22.121 1.00 0.00 H +ATOM 769 OW SOL 256 4.100 8.130 31.131 1.00 0.00 O +ATOM 770 HW1 SOL 256 4.960 8.250 31.631 1.00 0.00 H +ATOM 771 HW2 SOL 256 3.680 7.260 31.401 1.00 0.00 H +ATOM 772 OW SOL 257 3.670 11.001 23.631 1.00 0.00 O +ATOM 773 HW1 SOL 257 3.600 11.831 23.071 1.00 0.00 H +ATOM 774 HW2 SOL 257 3.710 10.201 23.031 1.00 0.00 H +ATOM 775 OW SOL 258 5.660 5.370 27.271 1.00 0.00 O +ATOM 776 HW1 SOL 258 5.780 6.030 26.531 1.00 0.00 H +ATOM 777 HW2 SOL 258 6.120 5.710 28.101 1.00 0.00 H +ATOM 778 OW SOL 259 12.521 13.481 22.501 1.00 0.00 O +ATOM 779 HW1 SOL 259 13.021 14.251 22.901 1.00 0.00 H +ATOM 780 HW2 SOL 259 11.571 13.501 22.821 1.00 0.00 H +ATOM 781 OW SOL 260 12.721 14.451 30.041 1.00 0.00 O +ATOM 782 HW1 SOL 260 13.191 14.581 30.911 1.00 0.00 H +ATOM 783 HW2 SOL 260 12.061 13.711 30.131 1.00 0.00 H +ATOM 784 OW SOL 261 15.821 6.390 23.341 1.00 0.00 O +ATOM 785 HW1 SOL 261 15.511 7.000 24.071 1.00 0.00 H +ATOM 786 HW2 SOL 261 16.321 6.910 22.651 1.00 0.00 H +ATOM 787 OW SOL 262 5.730 8.700 28.911 1.00 0.00 O +ATOM 788 HW1 SOL 262 6.170 9.590 28.821 1.00 0.00 H +ATOM 789 HW2 SOL 262 5.100 8.700 29.681 1.00 0.00 H +ATOM 790 OW SOL 263 13.601 8.620 29.071 1.00 0.00 O +ATOM 791 HW1 SOL 263 12.851 8.620 28.411 1.00 0.00 H +ATOM 792 HW2 SOL 263 13.971 7.700 29.161 1.00 0.00 H +ATOM 793 OW SOL 264 12.091 5.250 21.371 1.00 0.00 O +ATOM 794 HW1 SOL 264 12.221 4.410 21.911 1.00 0.00 H +ATOM 795 HW2 SOL 264 11.801 5.990 21.971 1.00 0.00 H +ATOM 796 OW SOL 265 7.320 6.340 29.261 1.00 0.00 O +ATOM 797 HW1 SOL 265 7.910 6.080 28.501 1.00 0.00 H +ATOM 798 HW2 SOL 265 7.040 7.300 29.151 1.00 0.00 H +ATOM 799 OW SOL 266 3.070 0.630 24.801 1.00 0.00 O +ATOM 800 HW1 SOL 266 2.960 1.570 25.131 1.00 0.00 H +ATOM 801 HW2 SOL 266 3.020 0.000 25.571 1.00 0.00 H +ATOM 802 OW SOL 267 16.221 3.670 22.361 1.00 0.00 O +ATOM 803 HW1 SOL 267 16.241 2.910 23.001 1.00 0.00 H +ATOM 804 HW2 SOL 267 15.741 4.440 22.761 1.00 0.00 H +ATOM 805 OW SOL 268 10.231 7.660 28.281 1.00 0.00 O +ATOM 806 HW1 SOL 268 10.381 7.870 29.241 1.00 0.00 H +ATOM 807 HW2 SOL 268 9.931 6.710 28.191 1.00 0.00 H +ATOM 808 OW SOL 269 15.401 2.740 19.871 1.00 0.00 O +ATOM 809 HW1 SOL 269 14.791 1.990 20.101 1.00 0.00 H +ATOM 810 HW2 SOL 269 15.621 3.260 20.701 1.00 0.00 H +ATOM 811 OW SOL 270 13.031 8.380 19.041 1.00 0.00 O +ATOM 812 HW1 SOL 270 13.371 7.450 19.191 1.00 0.00 H +ATOM 813 HW2 SOL 270 13.211 8.650 18.091 1.00 0.00 H +ATOM 814 OW SOL 271 10.681 13.331 27.111 1.00 0.00 O +ATOM 815 HW1 SOL 271 10.751 12.491 26.561 1.00 0.00 H +ATOM 816 HW2 SOL 271 11.301 14.021 26.751 1.00 0.00 H +ATOM 817 OW SOL 272 3.190 8.100 28.111 1.00 0.00 O +ATOM 818 HW1 SOL 272 4.120 8.460 28.161 1.00 0.00 H +ATOM 819 HW2 SOL 272 3.130 7.250 28.631 1.00 0.00 H +ATOM 820 OW SOL 273 3.390 5.090 28.681 1.00 0.00 O +ATOM 821 HW1 SOL 273 2.870 4.260 28.511 1.00 0.00 H +ATOM 822 HW2 SOL 273 4.160 5.140 28.041 1.00 0.00 H +ATOM 823 OW SOL 274 0.880 18.011 27.891 1.00 0.00 O +ATOM 824 HW1 SOL 274 0.460 17.151 27.621 1.00 0.00 H +ATOM 825 HW2 SOL 274 1.820 18.041 27.551 1.00 0.00 H +ATOM 826 OW SOL 275 5.040 15.681 27.721 1.00 0.00 O +ATOM 827 HW1 SOL 275 5.700 16.421 27.811 1.00 0.00 H +ATOM 828 HW2 SOL 275 5.480 14.891 27.301 1.00 0.00 H +ATOM 829 OW SOL 276 10.021 7.960 31.001 1.00 0.00 O +ATOM 830 HW1 SOL 276 10.431 7.640 31.861 1.00 0.00 H +ATOM 831 HW2 SOL 276 9.061 7.690 30.971 1.00 0.00 H +ATOM 832 OW SOL 277 0.400 5.440 29.761 1.00 0.00 O +ATOM 833 HW1 SOL 277 1.250 5.110 29.351 1.00 0.00 H +ATOM 834 HW2 SOL 277 0.530 5.590 30.741 1.00 0.00 H +ATOM 835 OW SOL 278 8.150 5.720 21.871 1.00 0.00 O +ATOM 836 HW1 SOL 278 8.220 4.830 21.411 1.00 0.00 H +ATOM 837 HW2 SOL 278 7.210 6.060 21.791 1.00 0.00 H +ATOM 838 OW SOL 279 16.571 6.040 30.681 1.00 0.00 O +ATOM 839 HW1 SOL 279 16.191 5.350 31.301 1.00 0.00 H +ATOM 840 HW2 SOL 279 17.391 5.680 30.241 1.00 0.00 H +ATOM 841 OW SOL 280 6.710 4.640 0.081 1.00 0.00 O +ATOM 842 HW1 SOL 280 6.370 3.750 -0.219 1.00 0.00 H +ATOM 843 HW2 SOL 280 6.970 5.180 -0.719 1.00 0.00 H +ATOM 844 OW SOL 281 4.730 5.000 20.531 1.00 0.00 O +ATOM 845 HW1 SOL 281 5.340 5.800 20.571 1.00 0.00 H +ATOM 846 HW2 SOL 281 3.780 5.310 20.601 1.00 0.00 H +ATOM 847 OW SOL 282 13.021 8.550 21.711 1.00 0.00 O +ATOM 848 HW1 SOL 282 12.161 8.240 22.131 1.00 0.00 H +ATOM 849 HW2 SOL 282 12.981 8.410 20.721 1.00 0.00 H +ATOM 850 OW SOL 283 17.591 17.471 30.161 1.00 0.00 O +ATOM 851 HW1 SOL 283 18.201 17.771 29.431 1.00 0.00 H +ATOM 852 HW2 SOL 283 17.211 16.581 29.941 1.00 0.00 H +ATOM 853 OW SOL 284 0.830 12.581 28.841 1.00 0.00 O +ATOM 854 HW1 SOL 284 0.780 12.571 29.841 1.00 0.00 H +ATOM 855 HW2 SOL 284 0.000 12.171 28.461 1.00 0.00 H +ATOM 856 OW SOL 285 17.261 1.350 23.851 1.00 0.00 O +ATOM 857 HW1 SOL 285 17.991 1.180 23.181 1.00 0.00 H +ATOM 858 HW2 SOL 285 16.951 0.480 24.231 1.00 0.00 H +ATOM 859 OW SOL 286 13.881 15.731 23.391 1.00 0.00 O +ATOM 860 HW1 SOL 286 14.551 15.851 22.651 1.00 0.00 H +ATOM 861 HW2 SOL 286 13.481 16.621 23.621 1.00 0.00 H +ATOM 862 OW SOL 287 12.801 9.270 25.341 1.00 0.00 O +ATOM 863 HW1 SOL 287 13.401 8.460 25.361 1.00 0.00 H +ATOM 864 HW2 SOL 287 13.201 9.960 24.741 1.00 0.00 H +ATOM 865 OW SOL 288 6.720 16.161 20.161 1.00 0.00 O +ATOM 866 HW1 SOL 288 6.810 16.261 19.171 1.00 0.00 H +ATOM 867 HW2 SOL 288 6.320 15.271 20.371 1.00 0.00 H +ATOM 868 OW SOL 289 2.630 3.260 25.821 1.00 0.00 O +ATOM 869 HW1 SOL 289 1.840 3.770 25.481 1.00 0.00 H +ATOM 870 HW2 SOL 289 2.540 3.110 26.801 1.00 0.00 H +ATOM 871 OW SOL 290 11.941 16.121 18.931 1.00 0.00 O +ATOM 872 HW1 SOL 290 12.001 15.191 19.301 1.00 0.00 H +ATOM 873 HW2 SOL 290 11.351 16.121 18.131 1.00 0.00 H +ATOM 874 OW SOL 291 8.220 10.021 1.111 1.00 0.00 O +ATOM 875 HW1 SOL 291 8.620 10.011 0.191 1.00 0.00 H +ATOM 876 HW2 SOL 291 8.320 10.941 1.511 1.00 0.00 H +ATOM 877 OW SOL 292 9.160 9.100 21.531 1.00 0.00 O +ATOM 878 HW1 SOL 292 9.790 9.480 20.851 1.00 0.00 H +ATOM 879 HW2 SOL 292 9.560 8.270 21.921 1.00 0.00 H +ATOM 880 OW SOL 293 15.041 16.071 19.061 1.00 0.00 O +ATOM 881 HW1 SOL 293 14.121 16.441 19.131 1.00 0.00 H +ATOM 882 HW2 SOL 293 15.421 16.271 18.161 1.00 0.00 H +ATOM 883 OW SOL 294 10.391 10.981 25.581 1.00 0.00 O +ATOM 884 HW1 SOL 294 9.691 10.511 26.121 1.00 0.00 H +ATOM 885 HW2 SOL 294 10.981 10.301 25.151 1.00 0.00 H +ATOM 886 OW SOL 295 10.141 2.360 28.331 1.00 0.00 O +ATOM 887 HW1 SOL 295 10.061 2.000 27.401 1.00 0.00 H +ATOM 888 HW2 SOL 295 10.121 1.600 28.981 1.00 0.00 H +ATOM 889 OW SOL 296 5.900 14.871 23.531 1.00 0.00 O +ATOM 890 HW1 SOL 296 6.320 14.291 22.831 1.00 0.00 H +ATOM 891 HW2 SOL 296 5.460 15.661 23.091 1.00 0.00 H +ATOM 892 OW SOL 297 17.091 3.850 1.201 1.00 0.00 O +ATOM 893 HW1 SOL 297 17.821 4.540 1.241 1.00 0.00 H +ATOM 894 HW2 SOL 297 17.371 3.100 0.611 1.00 0.00 H +ATOM 895 OW SOL 298 2.550 13.481 21.521 1.00 0.00 O +ATOM 896 HW1 SOL 298 1.590 13.491 21.251 1.00 0.00 H +ATOM 897 HW2 SOL 298 2.670 14.011 22.361 1.00 0.00 H +ATOM 898 OW SOL 299 0.750 3.450 18.951 1.00 0.00 O +ATOM 899 HW1 SOL 299 -0.170 3.170 18.661 1.00 0.00 H +ATOM 900 HW2 SOL 299 1.060 4.220 18.391 1.00 0.00 H +ATOM 901 OW SOL 300 11.831 13.351 19.811 1.00 0.00 O +ATOM 902 HW1 SOL 300 10.841 13.241 19.831 1.00 0.00 H +ATOM 903 HW2 SOL 300 12.171 13.501 20.741 1.00 0.00 H +ATOM 904 OW SOL 301 14.931 17.671 28.211 1.00 0.00 O +ATOM 905 HW1 SOL 301 15.261 18.311 27.521 1.00 0.00 H +ATOM 906 HW2 SOL 301 15.591 17.611 28.961 1.00 0.00 H +ATOM 907 OW SOL 302 16.741 8.830 31.161 1.00 0.00 O +ATOM 908 HW1 SOL 302 16.471 7.940 30.791 1.00 0.00 H +ATOM 909 HW2 SOL 302 16.751 9.510 30.431 1.00 0.00 H +ATOM 910 OW SOL 303 12.251 3.250 23.111 1.00 0.00 O +ATOM 911 HW1 SOL 303 12.901 2.510 23.001 1.00 0.00 H +ATOM 912 HW2 SOL 303 12.451 3.750 23.951 1.00 0.00 H +ATOM 913 OW SOL 304 5.940 7.450 25.141 1.00 0.00 O +ATOM 914 HW1 SOL 304 6.440 8.300 24.951 1.00 0.00 H +ATOM 915 HW2 SOL 304 5.060 7.470 24.661 1.00 0.00 H +ATOM 916 OW SOL 305 8.590 13.741 18.781 1.00 0.00 O +ATOM 917 HW1 SOL 305 8.130 13.891 19.661 1.00 0.00 H +ATOM 918 HW2 SOL 305 9.030 14.591 18.481 1.00 0.00 H +ATOM 919 OW SOL 306 6.610 17.901 28.151 1.00 0.00 O +ATOM 920 HW1 SOL 306 6.150 18.781 28.021 1.00 0.00 H +ATOM 921 HW2 SOL 306 7.600 18.021 28.081 1.00 0.00 H +ATOM 922 OW SOL 307 8.590 9.561 27.231 1.00 0.00 O +ATOM 923 HW1 SOL 307 9.130 8.871 27.711 1.00 0.00 H +ATOM 924 HW2 SOL 307 8.270 10.251 27.891 1.00 0.00 H +ATOM 925 OW SOL 308 10.831 9.841 19.491 1.00 0.00 O +ATOM 926 HW1 SOL 308 10.601 10.371 18.671 1.00 0.00 H +ATOM 927 HW2 SOL 308 11.641 9.281 19.301 1.00 0.00 H +ATOM 928 OW SOL 309 18.611 15.691 27.131 1.00 0.00 O +ATOM 929 HW1 SOL 309 17.901 15.571 26.431 1.00 0.00 H +ATOM 930 HW2 SOL 309 18.621 14.901 27.731 1.00 0.00 H +ATOM 931 OW SOL 310 0.790 12.401 25.151 1.00 0.00 O +ATOM 932 HW1 SOL 310 0.780 11.931 26.031 1.00 0.00 H +ATOM 933 HW2 SOL 310 1.610 12.121 24.641 1.00 0.00 H +ATOM 934 OW SOL 311 4.280 4.240 23.821 1.00 0.00 O +ATOM 935 HW1 SOL 311 4.580 3.520 23.201 1.00 0.00 H +ATOM 936 HW2 SOL 311 3.890 3.840 24.651 1.00 0.00 H +ATOM 937 OW SOL 312 17.051 14.871 29.661 1.00 0.00 O +ATOM 938 HW1 SOL 312 16.121 14.621 29.391 1.00 0.00 H +ATOM 939 HW2 SOL 312 17.311 14.371 30.481 1.00 0.00 H +ATOM 940 OW SOL 313 8.120 15.861 25.491 1.00 0.00 O +ATOM 941 HW1 SOL 313 8.440 15.961 24.551 1.00 0.00 H +ATOM 942 HW2 SOL 313 7.330 15.241 25.511 1.00 0.00 H +ATOM 943 OW SOL 314 14.241 2.140 29.741 1.00 0.00 O +ATOM 944 HW1 SOL 314 14.761 1.490 30.291 1.00 0.00 H +ATOM 945 HW2 SOL 314 13.751 2.770 30.351 1.00 0.00 H +ATOM 946 OW SOL 315 10.011 0.340 30.161 1.00 0.00 O +ATOM 947 HW1 SOL 315 9.381 -0.380 29.851 1.00 0.00 H +ATOM 948 HW2 SOL 315 10.941 -0.020 30.161 1.00 0.00 H +ATOM 949 OW SOL 316 7.700 13.301 21.631 1.00 0.00 O +ATOM 950 HW1 SOL 316 7.240 12.431 21.801 1.00 0.00 H +ATOM 951 HW2 SOL 316 8.610 13.271 22.041 1.00 0.00 H +ATOM 952 OW SOL 317 13.521 0.520 20.301 1.00 0.00 O +ATOM 953 HW1 SOL 317 13.871 0.110 19.461 1.00 0.00 H +ATOM 954 HW2 SOL 317 12.621 0.140 20.501 1.00 0.00 H +ATOM 955 OW SOL 318 13.001 4.530 25.531 1.00 0.00 O +ATOM 956 HW1 SOL 318 12.411 5.330 25.571 1.00 0.00 H +ATOM 957 HW2 SOL 318 13.151 4.180 26.461 1.00 0.00 H +ATOM 958 OW SOL 319 15.931 2.210 27.441 1.00 0.00 O +ATOM 959 HW1 SOL 319 15.091 2.200 27.981 1.00 0.00 H +ATOM 960 HW2 SOL 319 15.951 3.040 26.881 1.00 0.00 H +ATOM 961 OW SOL 320 0.390 10.771 21.621 1.00 0.00 O +ATOM 962 HW1 SOL 320 1.380 10.661 21.531 1.00 0.00 H +ATOM 963 HW2 SOL 320 -0.010 9.911 21.941 1.00 0.00 H +ATOM 964 OW SOL 321 8.750 16.461 21.991 1.00 0.00 O +ATOM 965 HW1 SOL 321 7.980 16.111 21.451 1.00 0.00 H +ATOM 966 HW2 SOL 321 8.430 17.171 22.611 1.00 0.00 H +ATOM 967 OW SOL 322 17.431 24.801 8.560 1.00 0.00 O +ATOM 968 HW1 SOL 322 17.761 25.741 8.560 1.00 0.00 H +ATOM 969 HW2 SOL 322 17.941 24.261 9.220 1.00 0.00 H +ATOM 970 OW SOL 323 11.351 25.651 7.170 1.00 0.00 O +ATOM 971 HW1 SOL 323 11.921 26.431 6.920 1.00 0.00 H +ATOM 972 HW2 SOL 323 10.751 25.911 7.930 1.00 0.00 H +ATOM 973 OW SOL 324 17.551 24.691 2.310 1.00 0.00 O +ATOM 974 HW1 SOL 324 17.431 24.561 1.320 1.00 0.00 H +ATOM 975 HW2 SOL 324 17.251 23.881 2.800 1.00 0.00 H +ATOM 976 OW SOL 325 7.680 30.061 10.231 1.00 0.00 O +ATOM 977 HW1 SOL 325 6.900 30.231 10.831 1.00 0.00 H +ATOM 978 HW2 SOL 325 8.020 30.931 9.871 1.00 0.00 H +ATOM 979 OW SOL 326 8.500 26.601 18.231 1.00 0.00 O +ATOM 980 HW1 SOL 326 8.460 27.361 18.881 1.00 0.00 H +ATOM 981 HW2 SOL 326 8.720 26.961 17.321 1.00 0.00 H +ATOM 982 OW SOL 327 6.850 28.741 6.650 1.00 0.00 O +ATOM 983 HW1 SOL 327 7.540 28.581 7.350 1.00 0.00 H +ATOM 984 HW2 SOL 327 6.120 29.311 7.030 1.00 0.00 H +ATOM 985 OW SOL 328 4.380 22.541 14.991 1.00 0.00 O +ATOM 986 HW1 SOL 328 5.200 21.981 15.081 1.00 0.00 H +ATOM 987 HW2 SOL 328 3.570 21.961 15.031 1.00 0.00 H +ATOM 988 OW SOL 329 16.031 23.091 7.370 1.00 0.00 O +ATOM 989 HW1 SOL 329 15.291 23.551 6.870 1.00 0.00 H +ATOM 990 HW2 SOL 329 16.541 23.771 7.900 1.00 0.00 H +ATOM 991 OW SOL 330 2.400 29.531 8.860 1.00 0.00 O +ATOM 992 HW1 SOL 330 2.540 28.691 9.380 1.00 0.00 H +ATOM 993 HW2 SOL 330 1.850 30.171 9.410 1.00 0.00 H +ATOM 994 OW SOL 331 6.060 28.261 1.230 1.00 0.00 O +ATOM 995 HW1 SOL 331 6.130 29.101 0.690 1.00 0.00 H +ATOM 996 HW2 SOL 331 6.520 28.391 2.110 1.00 0.00 H +ATOM 997 OW SOL 332 15.941 19.761 14.801 1.00 0.00 O +ATOM 998 HW1 SOL 332 15.761 20.431 14.081 1.00 0.00 H +ATOM 999 HW2 SOL 332 15.911 20.221 15.691 1.00 0.00 H +ATOM 1000 OW SOL 333 1.220 25.051 5.630 1.00 0.00 O +ATOM 1001 HW1 SOL 333 0.770 24.171 5.800 1.00 0.00 H +ATOM 1002 HW2 SOL 333 1.210 25.591 6.470 1.00 0.00 H +ATOM 1003 OW SOL 334 16.891 27.841 6.120 1.00 0.00 O +ATOM 1004 HW1 SOL 334 17.841 27.551 6.200 1.00 0.00 H +ATOM 1005 HW2 SOL 334 16.811 28.491 5.370 1.00 0.00 H +ATOM 1006 OW SOL 335 16.411 29.701 4.320 1.00 0.00 O +ATOM 1007 HW1 SOL 335 17.271 29.721 3.800 1.00 0.00 H +ATOM 1008 HW2 SOL 335 16.551 30.171 5.200 1.00 0.00 H +ATOM 1009 OW SOL 336 1.130 25.991 15.971 1.00 0.00 O +ATOM 1010 HW1 SOL 336 2.010 25.861 16.421 1.00 0.00 H +ATOM 1011 HW2 SOL 336 1.000 26.961 15.751 1.00 0.00 H +ATOM 1012 OW SOL 337 6.130 1.041 7.260 1.00 0.00 O +ATOM 1013 HW1 SOL 337 5.640 0.171 7.350 1.00 0.00 H +ATOM 1014 HW2 SOL 337 5.900 1.471 6.390 1.00 0.00 H +ATOM 1015 OW SOL 338 12.931 30.901 14.231 1.00 0.00 O +ATOM 1016 HW1 SOL 338 13.301 30.171 13.651 1.00 0.00 H +ATOM 1017 HW2 SOL 338 13.451 30.951 15.081 1.00 0.00 H +ATOM 1018 OW SOL 339 8.090 18.661 5.020 1.00 0.00 O +ATOM 1019 HW1 SOL 339 8.490 19.571 4.930 1.00 0.00 H +ATOM 1020 HW2 SOL 339 7.090 18.741 5.080 1.00 0.00 H +ATOM 1021 OW SOL 340 15.251 28.611 1.900 1.00 0.00 O +ATOM 1022 HW1 SOL 340 14.621 27.851 2.030 1.00 0.00 H +ATOM 1023 HW2 SOL 340 15.731 28.791 2.760 1.00 0.00 H +ATOM 1024 OW SOL 341 3.170 21.131 18.011 1.00 0.00 O +ATOM 1025 HW1 SOL 341 3.880 21.841 18.071 1.00 0.00 H +ATOM 1026 HW2 SOL 341 2.290 21.521 18.291 1.00 0.00 H +ATOM 1027 OW SOL 342 5.980 25.911 2.700 1.00 0.00 O +ATOM 1028 HW1 SOL 342 6.220 26.601 2.020 1.00 0.00 H +ATOM 1029 HW2 SOL 342 5.200 26.241 3.240 1.00 0.00 H +ATOM 1030 OW SOL 343 12.811 22.071 9.441 1.00 0.00 O +ATOM 1031 HW1 SOL 343 11.951 21.571 9.311 1.00 0.00 H +ATOM 1032 HW2 SOL 343 13.431 21.531 10.001 1.00 0.00 H +ATOM 1033 OW SOL 344 8.070 24.671 14.651 1.00 0.00 O +ATOM 1034 HW1 SOL 344 7.600 24.641 15.541 1.00 0.00 H +ATOM 1035 HW2 SOL 344 7.560 24.121 13.991 1.00 0.00 H +ATOM 1036 OW SOL 345 13.941 23.311 16.741 1.00 0.00 O +ATOM 1037 HW1 SOL 345 13.741 23.741 17.621 1.00 0.00 H +ATOM 1038 HW2 SOL 345 14.721 22.691 16.831 1.00 0.00 H +ATOM 1039 OW SOL 346 9.731 27.521 15.721 1.00 0.00 O +ATOM 1040 HW1 SOL 346 10.191 26.681 15.431 1.00 0.00 H +ATOM 1041 HW2 SOL 346 9.171 27.861 14.971 1.00 0.00 H +ATOM 1042 OW SOL 347 9.911 22.721 12.421 1.00 0.00 O +ATOM 1043 HW1 SOL 347 9.141 23.061 12.961 1.00 0.00 H +ATOM 1044 HW2 SOL 347 9.571 22.211 11.631 1.00 0.00 H +ATOM 1045 OW SOL 348 10.411 25.631 4.290 1.00 0.00 O +ATOM 1046 HW1 SOL 348 10.671 25.591 5.250 1.00 0.00 H +ATOM 1047 HW2 SOL 348 9.561 25.121 4.150 1.00 0.00 H +ATOM 1048 OW SOL 349 8.650 22.101 1.950 1.00 0.00 O +ATOM 1049 HW1 SOL 349 9.240 22.731 1.460 1.00 0.00 H +ATOM 1050 HW2 SOL 349 8.840 21.161 1.660 1.00 0.00 H +ATOM 1051 OW SOL 350 17.191 24.471 18.311 1.00 0.00 O +ATOM 1052 HW1 SOL 350 16.931 25.361 17.951 1.00 0.00 H +ATOM 1053 HW2 SOL 350 17.171 23.791 17.581 1.00 0.00 H +ATOM 1054 OW SOL 351 13.621 30.061 5.450 1.00 0.00 O +ATOM 1055 HW1 SOL 351 14.451 29.771 4.970 1.00 0.00 H +ATOM 1056 HW2 SOL 351 13.131 30.731 4.890 1.00 0.00 H +ATOM 1057 OW SOL 352 5.500 20.581 8.850 1.00 0.00 O +ATOM 1058 HW1 SOL 352 5.450 20.531 9.850 1.00 0.00 H +ATOM 1059 HW2 SOL 352 5.520 21.541 8.560 1.00 0.00 H +ATOM 1060 OW SOL 353 17.951 29.281 8.730 1.00 0.00 O +ATOM 1061 HW1 SOL 353 17.331 29.131 7.970 1.00 0.00 H +ATOM 1062 HW2 SOL 353 17.431 29.391 9.580 1.00 0.00 H +ATOM 1063 OW SOL 354 3.210 28.051 2.420 1.00 0.00 O +ATOM 1064 HW1 SOL 354 4.030 28.441 2.000 1.00 0.00 H +ATOM 1065 HW2 SOL 354 2.940 27.231 1.930 1.00 0.00 H +ATOM 1066 OW SOL 355 14.581 25.971 7.280 1.00 0.00 O +ATOM 1067 HW1 SOL 355 14.531 25.321 8.030 1.00 0.00 H +ATOM 1068 HW2 SOL 355 15.381 26.561 7.410 1.00 0.00 H +ATOM 1069 OW SOL 356 2.020 21.471 14.981 1.00 0.00 O +ATOM 1070 HW1 SOL 356 1.220 22.071 14.851 1.00 0.00 H +ATOM 1071 HW2 SOL 356 1.920 20.981 15.841 1.00 0.00 H +ATOM 1072 OW SOL 357 14.001 19.691 4.260 1.00 0.00 O +ATOM 1073 HW1 SOL 357 13.761 19.321 3.360 1.00 0.00 H +ATOM 1074 HW2 SOL 357 14.991 19.851 4.300 1.00 0.00 H +ATOM 1075 OW SOL 358 3.820 25.621 4.800 1.00 0.00 O +ATOM 1076 HW1 SOL 358 4.270 24.721 4.770 1.00 0.00 H +ATOM 1077 HW2 SOL 358 2.880 25.511 5.130 1.00 0.00 H +ATOM 1078 OW SOL 359 15.471 20.841 17.291 1.00 0.00 O +ATOM 1079 HW1 SOL 359 15.421 21.211 18.211 1.00 0.00 H +ATOM 1080 HW2 SOL 359 14.751 20.151 17.171 1.00 0.00 H +ATOM 1081 OW SOL 360 6.140 19.841 1.170 1.00 0.00 O +ATOM 1082 HW1 SOL 360 7.120 19.621 1.240 1.00 0.00 H +ATOM 1083 HW2 SOL 360 5.830 19.671 0.240 1.00 0.00 H +ATOM 1084 OW SOL 361 7.810 21.261 17.491 1.00 0.00 O +ATOM 1085 HW1 SOL 361 8.480 20.651 17.921 1.00 0.00 H +ATOM 1086 HW2 SOL 361 7.080 21.451 18.141 1.00 0.00 H +ATOM 1087 OW SOL 362 13.511 24.521 14.331 1.00 0.00 O +ATOM 1088 HW1 SOL 362 13.791 24.091 15.181 1.00 0.00 H +ATOM 1089 HW2 SOL 362 13.761 25.481 14.341 1.00 0.00 H +ATOM 1090 OW SOL 363 9.220 23.651 8.990 1.00 0.00 O +ATOM 1091 HW1 SOL 363 8.970 23.561 8.030 1.00 0.00 H +ATOM 1092 HW2 SOL 363 9.700 22.831 9.300 1.00 0.00 H +ATOM 1093 OW SOL 364 5.390 19.261 5.120 1.00 0.00 O +ATOM 1094 HW1 SOL 364 4.580 19.271 5.700 1.00 0.00 H +ATOM 1095 HW2 SOL 364 5.420 20.091 4.570 1.00 0.00 H +ATOM 1096 OW SOL 365 2.970 18.971 1.710 1.00 0.00 O +ATOM 1097 HW1 SOL 365 3.460 19.811 1.500 1.00 0.00 H +ATOM 1098 HW2 SOL 365 3.590 18.321 2.160 1.00 0.00 H +ATOM 1099 OW SOL 366 9.351 20.981 4.800 1.00 0.00 O +ATOM 1100 HW1 SOL 366 8.871 21.391 4.020 1.00 0.00 H +ATOM 1101 HW2 SOL 366 10.341 20.961 4.610 1.00 0.00 H +ATOM 1102 OW SOL 367 10.761 25.451 14.641 1.00 0.00 O +ATOM 1103 HW1 SOL 367 9.961 24.841 14.671 1.00 0.00 H +ATOM 1104 HW2 SOL 367 11.571 24.921 14.401 1.00 0.00 H +ATOM 1105 OW SOL 368 4.590 30.141 7.410 1.00 0.00 O +ATOM 1106 HW1 SOL 368 3.880 29.871 8.060 1.00 0.00 H +ATOM 1107 HW2 SOL 368 4.330 29.861 6.480 1.00 0.00 H +ATOM 1108 OW SOL 369 10.321 24.111 0.160 1.00 0.00 O +ATOM 1109 HW1 SOL 369 9.911 24.931 -0.230 1.00 0.00 H +ATOM 1110 HW2 SOL 369 10.961 24.371 0.890 1.00 0.00 H +ATOM 1111 OW SOL 370 5.610 20.841 11.471 1.00 0.00 O +ATOM 1112 HW1 SOL 370 5.990 20.001 11.841 1.00 0.00 H +ATOM 1113 HW2 SOL 370 4.730 21.031 11.911 1.00 0.00 H +ATOM 1114 OW SOL 371 8.660 23.161 6.420 1.00 0.00 O +ATOM 1115 HW1 SOL 371 8.340 23.881 5.800 1.00 0.00 H +ATOM 1116 HW2 SOL 371 8.900 22.351 5.890 1.00 0.00 H +ATOM 1117 OW SOL 372 10.171 19.011 7.530 1.00 0.00 O +ATOM 1118 HW1 SOL 372 9.451 19.061 6.840 1.00 0.00 H +ATOM 1119 HW2 SOL 372 9.931 18.321 8.220 1.00 0.00 H +ATOM 1120 OW SOL 373 14.291 30.351 8.670 1.00 0.00 O +ATOM 1121 HW1 SOL 373 13.741 29.511 8.600 1.00 0.00 H +ATOM 1122 HW2 SOL 373 14.551 30.641 7.750 1.00 0.00 H +ATOM 1123 OW SOL 374 14.661 24.521 9.921 1.00 0.00 O +ATOM 1124 HW1 SOL 374 14.361 23.571 9.991 1.00 0.00 H +ATOM 1125 HW2 SOL 374 15.391 24.681 10.581 1.00 0.00 H +ATOM 1126 OW SOL 375 18.571 26.951 3.770 1.00 0.00 O +ATOM 1127 HW1 SOL 375 18.991 26.311 4.410 1.00 0.00 H +ATOM 1128 HW2 SOL 375 18.191 26.441 2.990 1.00 0.00 H +ATOM 1129 OW SOL 376 13.901 24.371 0.780 1.00 0.00 O +ATOM 1130 HW1 SOL 376 13.361 24.161 1.590 1.00 0.00 H +ATOM 1131 HW2 SOL 376 14.811 23.961 0.870 1.00 0.00 H +ATOM 1132 OW SOL 377 5.270 21.181 3.280 1.00 0.00 O +ATOM 1133 HW1 SOL 377 5.540 20.591 2.530 1.00 0.00 H +ATOM 1134 HW2 SOL 377 5.270 22.131 2.970 1.00 0.00 H +ATOM 1135 OW SOL 378 17.541 30.851 15.881 1.00 0.00 O +ATOM 1136 HW1 SOL 378 18.451 30.461 15.751 1.00 0.00 H +ATOM 1137 HW2 SOL 378 17.621 31.811 16.121 1.00 0.00 H +ATOM 1138 OW SOL 379 16.381 29.611 10.791 1.00 0.00 O +ATOM 1139 HW1 SOL 379 16.431 30.421 11.381 1.00 0.00 H +ATOM 1140 HW2 SOL 379 15.521 29.631 10.281 1.00 0.00 H +ATOM 1141 OW SOL 380 9.150 19.511 14.021 1.00 0.00 O +ATOM 1142 HW1 SOL 380 9.400 19.311 13.071 1.00 0.00 H +ATOM 1143 HW2 SOL 380 9.870 20.071 14.441 1.00 0.00 H +ATOM 1144 OW SOL 381 9.801 29.781 17.191 1.00 0.00 O +ATOM 1145 HW1 SOL 381 8.811 29.841 17.291 1.00 0.00 H +ATOM 1146 HW2 SOL 381 10.031 28.981 16.631 1.00 0.00 H +ATOM 1147 OW SOL 382 7.050 29.121 3.680 1.00 0.00 O +ATOM 1148 HW1 SOL 382 6.910 29.191 4.670 1.00 0.00 H +ATOM 1149 HW2 SOL 382 7.890 28.611 3.500 1.00 0.00 H +ATOM 1150 OW SOL 383 4.100 26.751 12.511 1.00 0.00 O +ATOM 1151 HW1 SOL 383 4.960 26.871 13.011 1.00 0.00 H +ATOM 1152 HW2 SOL 383 3.680 25.881 12.781 1.00 0.00 H +ATOM 1153 OW SOL 384 12.741 22.481 12.621 1.00 0.00 O +ATOM 1154 HW1 SOL 384 12.951 23.221 13.261 1.00 0.00 H +ATOM 1155 HW2 SOL 384 11.851 22.651 12.191 1.00 0.00 H +ATOM 1156 OW SOL 385 3.670 29.621 5.010 1.00 0.00 O +ATOM 1157 HW1 SOL 385 3.600 30.451 4.450 1.00 0.00 H +ATOM 1158 HW2 SOL 385 3.710 28.821 4.410 1.00 0.00 H +ATOM 1159 OW SOL 386 5.660 23.991 8.650 1.00 0.00 O +ATOM 1160 HW1 SOL 386 5.780 24.651 7.910 1.00 0.00 H +ATOM 1161 HW2 SOL 386 6.120 24.331 9.480 1.00 0.00 H +ATOM 1162 OW SOL 387 15.821 25.011 4.720 1.00 0.00 O +ATOM 1163 HW1 SOL 387 15.511 25.621 5.450 1.00 0.00 H +ATOM 1164 HW2 SOL 387 16.321 25.531 4.030 1.00 0.00 H +ATOM 1165 OW SOL 388 4.020 26.131 15.981 1.00 0.00 O +ATOM 1166 HW1 SOL 388 4.700 26.681 15.511 1.00 0.00 H +ATOM 1167 HW2 SOL 388 4.420 25.251 16.251 1.00 0.00 H +ATOM 1168 OW SOL 389 15.871 26.411 16.701 1.00 0.00 O +ATOM 1169 HW1 SOL 389 14.951 26.791 16.651 1.00 0.00 H +ATOM 1170 HW2 SOL 389 16.471 26.881 16.051 1.00 0.00 H +ATOM 1171 OW SOL 390 10.131 19.671 17.701 1.00 0.00 O +ATOM 1172 HW1 SOL 390 10.191 20.521 17.181 1.00 0.00 H +ATOM 1173 HW2 SOL 390 10.451 18.911 17.131 1.00 0.00 H +ATOM 1174 OW SOL 391 5.040 19.121 17.401 1.00 0.00 O +ATOM 1175 HW1 SOL 391 4.620 18.551 16.701 1.00 0.00 H +ATOM 1176 HW2 SOL 391 4.380 19.811 17.721 1.00 0.00 H +ATOM 1177 OW SOL 392 5.730 27.321 10.291 1.00 0.00 O +ATOM 1178 HW1 SOL 392 6.170 28.211 10.201 1.00 0.00 H +ATOM 1179 HW2 SOL 392 5.100 27.321 11.061 1.00 0.00 H +ATOM 1180 OW SOL 393 13.601 27.241 10.451 1.00 0.00 O +ATOM 1181 HW1 SOL 393 12.851 27.241 9.791 1.00 0.00 H +ATOM 1182 HW2 SOL 393 13.971 26.321 10.541 1.00 0.00 H +ATOM 1183 OW SOL 394 12.091 23.871 2.750 1.00 0.00 O +ATOM 1184 HW1 SOL 394 12.221 23.031 3.290 1.00 0.00 H +ATOM 1185 HW2 SOL 394 11.801 24.611 3.350 1.00 0.00 H +ATOM 1186 OW SOL 395 0.370 0.491 12.821 1.00 0.00 O +ATOM 1187 HW1 SOL 395 0.900 0.001 13.501 1.00 0.00 H +ATOM 1188 HW2 SOL 395 0.590 1.471 12.871 1.00 0.00 H +ATOM 1189 OW SOL 396 7.320 24.961 10.641 1.00 0.00 O +ATOM 1190 HW1 SOL 396 7.910 24.701 9.881 1.00 0.00 H +ATOM 1191 HW2 SOL 396 7.040 25.921 10.531 1.00 0.00 H +ATOM 1192 OW SOL 397 17.281 27.971 18.541 1.00 0.00 O +ATOM 1193 HW1 SOL 397 16.821 27.901 17.651 1.00 0.00 H +ATOM 1194 HW2 SOL 397 16.661 28.411 19.201 1.00 0.00 H +ATOM 1195 OW SOL 398 3.070 19.251 6.180 1.00 0.00 O +ATOM 1196 HW1 SOL 398 2.960 20.191 6.510 1.00 0.00 H +ATOM 1197 HW2 SOL 398 3.020 18.621 6.950 1.00 0.00 H +ATOM 1198 OW SOL 399 16.221 22.291 3.740 1.00 0.00 O +ATOM 1199 HW1 SOL 399 16.241 21.531 4.380 1.00 0.00 H +ATOM 1200 HW2 SOL 399 15.741 23.061 4.140 1.00 0.00 H +ATOM 1201 OW SOL 400 10.231 26.281 9.661 1.00 0.00 O +ATOM 1202 HW1 SOL 400 10.381 26.491 10.621 1.00 0.00 H +ATOM 1203 HW2 SOL 400 9.931 25.331 9.571 1.00 0.00 H +ATOM 1204 OW SOL 401 3.500 27.601 18.041 1.00 0.00 O +ATOM 1205 HW1 SOL 401 4.260 28.041 18.521 1.00 0.00 H +ATOM 1206 HW2 SOL 401 3.850 27.131 17.221 1.00 0.00 H +ATOM 1207 OW SOL 402 15.401 21.361 1.250 1.00 0.00 O +ATOM 1208 HW1 SOL 402 14.791 20.611 1.480 1.00 0.00 H +ATOM 1209 HW2 SOL 402 15.621 21.881 2.080 1.00 0.00 H +ATOM 1210 OW SOL 403 13.031 27.001 0.420 1.00 0.00 O +ATOM 1211 HW1 SOL 403 13.371 26.071 0.570 1.00 0.00 H +ATOM 1212 HW2 SOL 403 13.211 27.271 -0.530 1.00 0.00 H +ATOM 1213 OW SOL 404 3.190 26.721 9.491 1.00 0.00 O +ATOM 1214 HW1 SOL 404 4.120 27.081 9.541 1.00 0.00 H +ATOM 1215 HW2 SOL 404 3.130 25.871 10.011 1.00 0.00 H +ATOM 1216 OW SOL 405 3.390 23.711 10.061 1.00 0.00 O +ATOM 1217 HW1 SOL 405 2.870 22.881 9.891 1.00 0.00 H +ATOM 1218 HW2 SOL 405 4.160 23.761 9.421 1.00 0.00 H +ATOM 1219 OW SOL 406 11.381 22.421 16.781 1.00 0.00 O +ATOM 1220 HW1 SOL 406 10.931 23.051 17.421 1.00 0.00 H +ATOM 1221 HW2 SOL 406 12.311 22.731 16.611 1.00 0.00 H +ATOM 1222 OW SOL 407 11.601 20.691 14.771 1.00 0.00 O +ATOM 1223 HW1 SOL 407 11.601 21.331 15.541 1.00 0.00 H +ATOM 1224 HW2 SOL 407 11.881 21.171 13.941 1.00 0.00 H +ATOM 1225 OW SOL 408 10.021 26.581 12.381 1.00 0.00 O +ATOM 1226 HW1 SOL 408 10.431 26.261 13.241 1.00 0.00 H +ATOM 1227 HW2 SOL 408 9.061 26.311 12.351 1.00 0.00 H +ATOM 1228 OW SOL 409 0.400 24.061 11.141 1.00 0.00 O +ATOM 1229 HW1 SOL 409 1.250 23.731 10.731 1.00 0.00 H +ATOM 1230 HW2 SOL 409 0.530 24.211 12.121 1.00 0.00 H +ATOM 1231 OW SOL 410 1.890 23.821 17.221 1.00 0.00 O +ATOM 1232 HW1 SOL 410 2.480 23.421 16.521 1.00 0.00 H +ATOM 1233 HW2 SOL 410 1.310 24.531 16.811 1.00 0.00 H +ATOM 1234 OW SOL 411 13.691 28.121 16.601 1.00 0.00 O +ATOM 1235 HW1 SOL 411 14.081 29.011 16.801 1.00 0.00 H +ATOM 1236 HW2 SOL 411 13.791 27.921 15.631 1.00 0.00 H +ATOM 1237 OW SOL 412 8.150 24.341 3.250 1.00 0.00 O +ATOM 1238 HW1 SOL 412 8.220 23.451 2.790 1.00 0.00 H +ATOM 1239 HW2 SOL 412 7.210 24.681 3.170 1.00 0.00 H +ATOM 1240 OW SOL 413 16.571 24.661 12.061 1.00 0.00 O +ATOM 1241 HW1 SOL 413 16.191 23.971 12.681 1.00 0.00 H +ATOM 1242 HW2 SOL 413 17.391 24.301 11.621 1.00 0.00 H +ATOM 1243 OW SOL 414 6.710 23.261 12.691 1.00 0.00 O +ATOM 1244 HW1 SOL 414 6.370 22.371 12.391 1.00 0.00 H +ATOM 1245 HW2 SOL 414 6.970 23.801 11.891 1.00 0.00 H +ATOM 1246 OW SOL 415 4.730 23.621 1.910 1.00 0.00 O +ATOM 1247 HW1 SOL 415 5.340 24.421 1.950 1.00 0.00 H +ATOM 1248 HW2 SOL 415 3.780 23.931 1.980 1.00 0.00 H +ATOM 1249 OW SOL 416 1.590 29.991 14.661 1.00 0.00 O +ATOM 1250 HW1 SOL 416 1.810 29.381 15.421 1.00 0.00 H +ATOM 1251 HW2 SOL 416 1.690 29.501 13.801 1.00 0.00 H +ATOM 1252 OW SOL 417 13.471 29.211 12.341 1.00 0.00 O +ATOM 1253 HW1 SOL 417 13.711 28.581 11.601 1.00 0.00 H +ATOM 1254 HW2 SOL 417 12.571 29.611 12.161 1.00 0.00 H +ATOM 1255 OW SOL 418 13.021 27.171 3.090 1.00 0.00 O +ATOM 1256 HW1 SOL 418 12.161 26.861 3.510 1.00 0.00 H +ATOM 1257 HW2 SOL 418 12.981 27.031 2.100 1.00 0.00 H +ATOM 1258 OW SOL 419 0.830 31.201 10.221 1.00 0.00 O +ATOM 1259 HW1 SOL 419 0.780 31.191 11.221 1.00 0.00 H +ATOM 1260 HW2 SOL 419 0.000 30.791 9.841 1.00 0.00 H +ATOM 1261 OW SOL 420 9.030 19.481 1.330 1.00 0.00 O +ATOM 1262 HW1 SOL 420 9.540 19.491 0.470 1.00 0.00 H +ATOM 1263 HW2 SOL 420 9.590 19.061 2.040 1.00 0.00 H +ATOM 1264 OW SOL 421 17.261 19.971 5.230 1.00 0.00 O +ATOM 1265 HW1 SOL 421 17.991 19.801 4.560 1.00 0.00 H +ATOM 1266 HW2 SOL 421 16.951 19.101 5.610 1.00 0.00 H +ATOM 1267 OW SOL 422 12.801 27.891 6.720 1.00 0.00 O +ATOM 1268 HW1 SOL 422 13.401 27.081 6.740 1.00 0.00 H +ATOM 1269 HW2 SOL 422 13.201 28.581 6.120 1.00 0.00 H +ATOM 1270 OW SOL 423 18.411 20.371 9.631 1.00 0.00 O +ATOM 1271 HW1 SOL 423 18.801 19.521 9.271 1.00 0.00 H +ATOM 1272 HW2 SOL 423 17.431 20.391 9.441 1.00 0.00 H +ATOM 1273 OW SOL 424 2.630 21.881 7.200 1.00 0.00 O +ATOM 1274 HW1 SOL 424 1.840 22.391 6.860 1.00 0.00 H +ATOM 1275 HW2 SOL 424 2.540 21.731 8.180 1.00 0.00 H +ATOM 1276 OW SOL 425 8.220 28.641 13.721 1.00 0.00 O +ATOM 1277 HW1 SOL 425 8.620 28.631 12.801 1.00 0.00 H +ATOM 1278 HW2 SOL 425 8.320 29.561 14.121 1.00 0.00 H +ATOM 1279 OW SOL 426 9.160 27.721 2.910 1.00 0.00 O +ATOM 1280 HW1 SOL 426 9.790 28.101 2.230 1.00 0.00 H +ATOM 1281 HW2 SOL 426 9.560 26.891 3.300 1.00 0.00 H +ATOM 1282 OW SOL 427 3.720 0.271 14.901 1.00 0.00 O +ATOM 1283 HW1 SOL 427 3.590 1.201 14.561 1.00 0.00 H +ATOM 1284 HW2 SOL 427 2.880 -0.249 14.771 1.00 0.00 H +ATOM 1285 OW SOL 428 16.141 0.311 12.891 1.00 0.00 O +ATOM 1286 HW1 SOL 428 16.741 0.341 13.691 1.00 0.00 H +ATOM 1287 HW2 SOL 428 15.391 0.951 13.021 1.00 0.00 H +ATOM 1288 OW SOL 429 10.391 29.601 6.960 1.00 0.00 O +ATOM 1289 HW1 SOL 429 9.691 29.131 7.500 1.00 0.00 H +ATOM 1290 HW2 SOL 429 10.981 28.921 6.530 1.00 0.00 H +ATOM 1291 OW SOL 430 10.141 20.981 9.711 1.00 0.00 O +ATOM 1292 HW1 SOL 430 10.061 20.621 8.781 1.00 0.00 H +ATOM 1293 HW2 SOL 430 10.121 20.221 10.361 1.00 0.00 H +ATOM 1294 OW SOL 431 17.091 22.471 13.811 1.00 0.00 O +ATOM 1295 HW1 SOL 431 17.821 23.161 13.851 1.00 0.00 H +ATOM 1296 HW2 SOL 431 17.371 21.721 13.221 1.00 0.00 H +ATOM 1297 OW SOL 432 6.720 20.651 14.891 1.00 0.00 O +ATOM 1298 HW1 SOL 432 7.620 20.491 14.491 1.00 0.00 H +ATOM 1299 HW2 SOL 432 6.800 20.701 15.881 1.00 0.00 H +ATOM 1300 OW SOL 433 14.401 27.181 13.981 1.00 0.00 O +ATOM 1301 HW1 SOL 433 13.831 27.701 13.351 1.00 0.00 H +ATOM 1302 HW2 SOL 433 15.361 27.301 13.741 1.00 0.00 H +ATOM 1303 OW SOL 434 6.130 27.041 14.311 1.00 0.00 O +ATOM 1304 HW1 SOL 434 6.690 27.851 14.141 1.00 0.00 H +ATOM 1305 HW2 SOL 434 6.720 26.241 14.341 1.00 0.00 H +ATOM 1306 OW SOL 435 7.160 24.271 17.081 1.00 0.00 O +ATOM 1307 HW1 SOL 435 7.350 24.921 17.821 1.00 0.00 H +ATOM 1308 HW2 SOL 435 7.760 23.471 17.171 1.00 0.00 H +ATOM 1309 OW SOL 436 14.501 30.821 16.331 1.00 0.00 O +ATOM 1310 HW1 SOL 436 14.411 30.721 17.321 1.00 0.00 H +ATOM 1311 HW2 SOL 436 15.461 30.751 16.071 1.00 0.00 H +ATOM 1312 OW SOL 437 16.741 27.451 12.541 1.00 0.00 O +ATOM 1313 HW1 SOL 437 16.471 26.561 12.171 1.00 0.00 H +ATOM 1314 HW2 SOL 437 16.751 28.131 11.811 1.00 0.00 H +ATOM 1315 OW SOL 438 12.251 21.871 4.490 1.00 0.00 O +ATOM 1316 HW1 SOL 438 12.901 21.131 4.380 1.00 0.00 H +ATOM 1317 HW2 SOL 438 12.451 22.371 5.330 1.00 0.00 H +ATOM 1318 OW SOL 439 5.940 26.071 6.520 1.00 0.00 O +ATOM 1319 HW1 SOL 439 6.440 26.921 6.330 1.00 0.00 H +ATOM 1320 HW2 SOL 439 5.060 26.091 6.040 1.00 0.00 H +ATOM 1321 OW SOL 440 17.771 22.041 16.421 1.00 0.00 O +ATOM 1322 HW1 SOL 440 17.601 22.351 15.481 1.00 0.00 H +ATOM 1323 HW2 SOL 440 16.931 21.671 16.801 1.00 0.00 H +ATOM 1324 OW SOL 441 17.301 27.961 15.171 1.00 0.00 O +ATOM 1325 HW1 SOL 441 17.681 28.871 15.321 1.00 0.00 H +ATOM 1326 HW2 SOL 441 17.221 27.791 14.181 1.00 0.00 H +ATOM 1327 OW SOL 442 8.590 28.181 8.610 1.00 0.00 O +ATOM 1328 HW1 SOL 442 9.130 27.491 9.090 1.00 0.00 H +ATOM 1329 HW2 SOL 442 8.270 28.871 9.270 1.00 0.00 H +ATOM 1330 OW SOL 443 10.831 28.461 0.870 1.00 0.00 O +ATOM 1331 HW1 SOL 443 10.601 28.991 0.050 1.00 0.00 H +ATOM 1332 HW2 SOL 443 11.641 27.901 0.680 1.00 0.00 H +ATOM 1333 OW SOL 444 0.790 31.021 6.530 1.00 0.00 O +ATOM 1334 HW1 SOL 444 0.780 30.551 7.410 1.00 0.00 H +ATOM 1335 HW2 SOL 444 1.610 30.741 6.020 1.00 0.00 H +ATOM 1336 OW SOL 445 18.241 20.541 12.271 1.00 0.00 O +ATOM 1337 HW1 SOL 445 18.201 19.641 12.711 1.00 0.00 H +ATOM 1338 HW2 SOL 445 18.271 20.431 11.281 1.00 0.00 H +ATOM 1339 OW SOL 446 4.280 22.861 5.200 1.00 0.00 O +ATOM 1340 HW1 SOL 446 4.580 22.141 4.580 1.00 0.00 H +ATOM 1341 HW2 SOL 446 3.890 22.461 6.030 1.00 0.00 H +ATOM 1342 OW SOL 447 3.170 24.091 12.801 1.00 0.00 O +ATOM 1343 HW1 SOL 447 3.550 23.501 13.521 1.00 0.00 H +ATOM 1344 HW2 SOL 447 3.570 23.831 11.921 1.00 0.00 H +ATOM 1345 OW SOL 448 14.241 20.761 11.121 1.00 0.00 O +ATOM 1346 HW1 SOL 448 14.761 20.111 11.671 1.00 0.00 H +ATOM 1347 HW2 SOL 448 13.751 21.391 11.731 1.00 0.00 H +ATOM 1348 OW SOL 449 10.011 18.961 11.541 1.00 0.00 O +ATOM 1349 HW1 SOL 449 9.381 18.241 11.231 1.00 0.00 H +ATOM 1350 HW2 SOL 449 10.941 18.601 11.541 1.00 0.00 H +ATOM 1351 OW SOL 450 7.700 0.691 3.010 1.00 0.00 O +ATOM 1352 HW1 SOL 450 7.240 -0.179 3.180 1.00 0.00 H +ATOM 1353 HW2 SOL 450 8.610 0.661 3.420 1.00 0.00 H +ATOM 1354 OW SOL 451 13.521 19.141 1.680 1.00 0.00 O +ATOM 1355 HW1 SOL 451 13.871 18.731 0.840 1.00 0.00 H +ATOM 1356 HW2 SOL 451 12.621 18.761 1.880 1.00 0.00 H +ATOM 1357 OW SOL 452 13.001 23.151 6.910 1.00 0.00 O +ATOM 1358 HW1 SOL 452 12.411 23.951 6.950 1.00 0.00 H +ATOM 1359 HW2 SOL 452 13.151 22.801 7.840 1.00 0.00 H +ATOM 1360 OW SOL 453 15.931 20.831 8.820 1.00 0.00 O +ATOM 1361 HW1 SOL 453 15.091 20.821 9.360 1.00 0.00 H +ATOM 1362 HW2 SOL 453 15.951 21.661 8.260 1.00 0.00 H +ATOM 1363 OW SOL 454 0.390 29.391 3.000 1.00 0.00 O +ATOM 1364 HW1 SOL 454 1.380 29.281 2.910 1.00 0.00 H +ATOM 1365 HW2 SOL 454 -0.010 28.531 3.320 1.00 0.00 H +ATOM 1366 OW SOL 455 17.431 24.801 27.181 1.00 0.00 O +ATOM 1367 HW1 SOL 455 17.761 25.741 27.181 1.00 0.00 H +ATOM 1368 HW2 SOL 455 17.941 24.261 27.841 1.00 0.00 H +ATOM 1369 OW SOL 456 11.351 25.651 25.791 1.00 0.00 O +ATOM 1370 HW1 SOL 456 11.921 26.431 25.541 1.00 0.00 H +ATOM 1371 HW2 SOL 456 10.751 25.911 26.551 1.00 0.00 H +ATOM 1372 OW SOL 457 17.551 24.691 20.931 1.00 0.00 O +ATOM 1373 HW1 SOL 457 17.431 24.561 19.941 1.00 0.00 H +ATOM 1374 HW2 SOL 457 17.251 23.881 21.421 1.00 0.00 H +ATOM 1375 OW SOL 458 7.680 30.061 28.851 1.00 0.00 O +ATOM 1376 HW1 SOL 458 6.900 30.231 29.451 1.00 0.00 H +ATOM 1377 HW2 SOL 458 8.020 30.931 28.491 1.00 0.00 H +ATOM 1378 OW SOL 459 6.850 28.741 25.271 1.00 0.00 O +ATOM 1379 HW1 SOL 459 7.540 28.581 25.971 1.00 0.00 H +ATOM 1380 HW2 SOL 459 6.120 29.311 25.651 1.00 0.00 H +ATOM 1381 OW SOL 460 2.400 29.531 27.481 1.00 0.00 O +ATOM 1382 HW1 SOL 460 2.540 28.691 28.001 1.00 0.00 H +ATOM 1383 HW2 SOL 460 1.850 30.171 28.031 1.00 0.00 H +ATOM 1384 OW SOL 461 6.060 28.261 19.851 1.00 0.00 O +ATOM 1385 HW1 SOL 461 6.130 29.101 19.311 1.00 0.00 H +ATOM 1386 HW2 SOL 461 6.520 28.391 20.731 1.00 0.00 H +ATOM 1387 OW SOL 462 1.220 25.051 24.251 1.00 0.00 O +ATOM 1388 HW1 SOL 462 0.770 24.171 24.421 1.00 0.00 H +ATOM 1389 HW2 SOL 462 1.210 25.591 25.091 1.00 0.00 H +ATOM 1390 OW SOL 463 16.891 27.841 24.741 1.00 0.00 O +ATOM 1391 HW1 SOL 463 17.841 27.551 24.821 1.00 0.00 H +ATOM 1392 HW2 SOL 463 16.811 28.491 23.991 1.00 0.00 H +ATOM 1393 OW SOL 464 16.411 29.701 22.941 1.00 0.00 O +ATOM 1394 HW1 SOL 464 17.271 29.721 22.421 1.00 0.00 H +ATOM 1395 HW2 SOL 464 16.551 30.171 23.821 1.00 0.00 H +ATOM 1396 OW SOL 465 6.130 1.041 25.881 1.00 0.00 O +ATOM 1397 HW1 SOL 465 5.640 0.171 25.971 1.00 0.00 H +ATOM 1398 HW2 SOL 465 5.900 1.471 25.011 1.00 0.00 H +ATOM 1399 OW SOL 466 8.090 18.661 23.641 1.00 0.00 O +ATOM 1400 HW1 SOL 466 8.490 19.571 23.551 1.00 0.00 H +ATOM 1401 HW2 SOL 466 7.090 18.741 23.701 1.00 0.00 H +ATOM 1402 OW SOL 467 15.251 28.611 20.521 1.00 0.00 O +ATOM 1403 HW1 SOL 467 14.621 27.851 20.651 1.00 0.00 H +ATOM 1404 HW2 SOL 467 15.731 28.791 21.381 1.00 0.00 H +ATOM 1405 OW SOL 468 5.980 25.911 21.321 1.00 0.00 O +ATOM 1406 HW1 SOL 468 6.220 26.601 20.641 1.00 0.00 H +ATOM 1407 HW2 SOL 468 5.200 26.241 21.861 1.00 0.00 H +ATOM 1408 OW SOL 469 12.811 22.071 28.061 1.00 0.00 O +ATOM 1409 HW1 SOL 469 11.951 21.571 27.931 1.00 0.00 H +ATOM 1410 HW2 SOL 469 13.431 21.531 28.621 1.00 0.00 H +ATOM 1411 OW SOL 470 10.411 25.631 22.911 1.00 0.00 O +ATOM 1412 HW1 SOL 470 10.671 25.591 23.871 1.00 0.00 H +ATOM 1413 HW2 SOL 470 9.561 25.121 22.771 1.00 0.00 H +ATOM 1414 OW SOL 471 8.650 22.101 20.571 1.00 0.00 O +ATOM 1415 HW1 SOL 471 9.240 22.731 20.081 1.00 0.00 H +ATOM 1416 HW2 SOL 471 8.840 21.161 20.281 1.00 0.00 H +ATOM 1417 OW SOL 472 13.621 30.061 24.071 1.00 0.00 O +ATOM 1418 HW1 SOL 472 14.451 29.771 23.591 1.00 0.00 H +ATOM 1419 HW2 SOL 472 13.131 30.731 23.511 1.00 0.00 H +ATOM 1420 OW SOL 473 5.500 20.581 27.471 1.00 0.00 O +ATOM 1421 HW1 SOL 473 5.450 20.531 28.471 1.00 0.00 H +ATOM 1422 HW2 SOL 473 5.520 21.541 27.181 1.00 0.00 H +ATOM 1423 OW SOL 474 17.951 29.281 27.351 1.00 0.00 O +ATOM 1424 HW1 SOL 474 17.331 29.131 26.591 1.00 0.00 H +ATOM 1425 HW2 SOL 474 17.431 29.391 28.201 1.00 0.00 H +ATOM 1426 OW SOL 475 3.210 28.051 21.041 1.00 0.00 O +ATOM 1427 HW1 SOL 475 4.030 28.441 20.621 1.00 0.00 H +ATOM 1428 HW2 SOL 475 2.940 27.231 20.551 1.00 0.00 H +ATOM 1429 OW SOL 476 14.581 25.971 25.901 1.00 0.00 O +ATOM 1430 HW1 SOL 476 14.531 25.321 26.651 1.00 0.00 H +ATOM 1431 HW2 SOL 476 15.381 26.561 26.031 1.00 0.00 H +ATOM 1432 OW SOL 477 14.001 19.691 22.881 1.00 0.00 O +ATOM 1433 HW1 SOL 477 13.761 19.321 21.981 1.00 0.00 H +ATOM 1434 HW2 SOL 477 14.991 19.851 22.921 1.00 0.00 H +ATOM 1435 OW SOL 478 3.820 25.621 23.421 1.00 0.00 O +ATOM 1436 HW1 SOL 478 4.270 24.721 23.391 1.00 0.00 H +ATOM 1437 HW2 SOL 478 2.880 25.511 23.751 1.00 0.00 H +ATOM 1438 OW SOL 479 6.140 19.841 19.791 1.00 0.00 O +ATOM 1439 HW1 SOL 479 7.120 19.621 19.861 1.00 0.00 H +ATOM 1440 HW2 SOL 479 5.830 19.671 18.861 1.00 0.00 H +ATOM 1441 OW SOL 480 9.220 23.651 27.611 1.00 0.00 O +ATOM 1442 HW1 SOL 480 8.970 23.561 26.651 1.00 0.00 H +ATOM 1443 HW2 SOL 480 9.700 22.831 27.921 1.00 0.00 H +ATOM 1444 OW SOL 481 5.390 19.261 23.741 1.00 0.00 O +ATOM 1445 HW1 SOL 481 4.580 19.271 24.321 1.00 0.00 H +ATOM 1446 HW2 SOL 481 5.420 20.091 23.191 1.00 0.00 H +ATOM 1447 OW SOL 482 2.970 18.971 20.331 1.00 0.00 O +ATOM 1448 HW1 SOL 482 3.460 19.811 20.121 1.00 0.00 H +ATOM 1449 HW2 SOL 482 3.590 18.321 20.781 1.00 0.00 H +ATOM 1450 OW SOL 483 9.351 20.981 23.421 1.00 0.00 O +ATOM 1451 HW1 SOL 483 8.871 21.391 22.641 1.00 0.00 H +ATOM 1452 HW2 SOL 483 10.341 20.961 23.231 1.00 0.00 H +ATOM 1453 OW SOL 484 4.590 30.141 26.031 1.00 0.00 O +ATOM 1454 HW1 SOL 484 3.880 29.871 26.681 1.00 0.00 H +ATOM 1455 HW2 SOL 484 4.330 29.861 25.101 1.00 0.00 H +ATOM 1456 OW SOL 485 10.321 24.111 18.781 1.00 0.00 O +ATOM 1457 HW1 SOL 485 9.911 24.931 18.391 1.00 0.00 H +ATOM 1458 HW2 SOL 485 10.961 24.371 19.511 1.00 0.00 H +ATOM 1459 OW SOL 486 8.660 23.161 25.041 1.00 0.00 O +ATOM 1460 HW1 SOL 486 8.340 23.881 24.421 1.00 0.00 H +ATOM 1461 HW2 SOL 486 8.900 22.351 24.511 1.00 0.00 H +ATOM 1462 OW SOL 487 10.171 19.011 26.151 1.00 0.00 O +ATOM 1463 HW1 SOL 487 9.451 19.061 25.461 1.00 0.00 H +ATOM 1464 HW2 SOL 487 9.931 18.321 26.841 1.00 0.00 H +ATOM 1465 OW SOL 488 14.291 30.351 27.291 1.00 0.00 O +ATOM 1466 HW1 SOL 488 13.741 29.511 27.221 1.00 0.00 H +ATOM 1467 HW2 SOL 488 14.551 30.641 26.371 1.00 0.00 H +ATOM 1468 OW SOL 489 14.661 24.521 28.541 1.00 0.00 O +ATOM 1469 HW1 SOL 489 14.361 23.571 28.611 1.00 0.00 H +ATOM 1470 HW2 SOL 489 15.391 24.681 29.201 1.00 0.00 H +ATOM 1471 OW SOL 490 18.571 26.951 22.391 1.00 0.00 O +ATOM 1472 HW1 SOL 490 18.991 26.311 23.031 1.00 0.00 H +ATOM 1473 HW2 SOL 490 18.191 26.441 21.611 1.00 0.00 H +ATOM 1474 OW SOL 491 13.901 24.371 19.401 1.00 0.00 O +ATOM 1475 HW1 SOL 491 13.361 24.161 20.211 1.00 0.00 H +ATOM 1476 HW2 SOL 491 14.811 23.961 19.491 1.00 0.00 H +ATOM 1477 OW SOL 492 5.270 21.181 21.901 1.00 0.00 O +ATOM 1478 HW1 SOL 492 5.540 20.591 21.151 1.00 0.00 H +ATOM 1479 HW2 SOL 492 5.270 22.131 21.591 1.00 0.00 H +ATOM 1480 OW SOL 493 16.381 29.611 29.411 1.00 0.00 O +ATOM 1481 HW1 SOL 493 16.431 30.421 30.001 1.00 0.00 H +ATOM 1482 HW2 SOL 493 15.521 29.631 28.901 1.00 0.00 H +ATOM 1483 OW SOL 494 7.050 29.121 22.301 1.00 0.00 O +ATOM 1484 HW1 SOL 494 6.910 29.191 23.291 1.00 0.00 H +ATOM 1485 HW2 SOL 494 7.890 28.611 22.121 1.00 0.00 H +ATOM 1486 OW SOL 495 4.100 26.751 31.131 1.00 0.00 O +ATOM 1487 HW1 SOL 495 4.960 26.871 31.631 1.00 0.00 H +ATOM 1488 HW2 SOL 495 3.680 25.881 31.401 1.00 0.00 H +ATOM 1489 OW SOL 496 3.670 29.621 23.631 1.00 0.00 O +ATOM 1490 HW1 SOL 496 3.600 30.451 23.071 1.00 0.00 H +ATOM 1491 HW2 SOL 496 3.710 28.821 23.031 1.00 0.00 H +ATOM 1492 OW SOL 497 5.660 23.991 27.271 1.00 0.00 O +ATOM 1493 HW1 SOL 497 5.780 24.651 26.531 1.00 0.00 H +ATOM 1494 HW2 SOL 497 6.120 24.331 28.101 1.00 0.00 H +ATOM 1495 OW SOL 498 15.821 25.011 23.341 1.00 0.00 O +ATOM 1496 HW1 SOL 498 15.511 25.621 24.071 1.00 0.00 H +ATOM 1497 HW2 SOL 498 16.321 25.531 22.651 1.00 0.00 H +ATOM 1498 OW SOL 499 5.730 27.321 28.911 1.00 0.00 O +ATOM 1499 HW1 SOL 499 6.170 28.211 28.821 1.00 0.00 H +ATOM 1500 HW2 SOL 499 5.100 27.321 29.681 1.00 0.00 H +ATOM 1501 OW SOL 500 13.601 27.241 29.071 1.00 0.00 O +ATOM 1502 HW1 SOL 500 12.851 27.241 28.411 1.00 0.00 H +ATOM 1503 HW2 SOL 500 13.971 26.321 29.161 1.00 0.00 H +ATOM 1504 OW SOL 501 12.091 23.871 21.371 1.00 0.00 O +ATOM 1505 HW1 SOL 501 12.221 23.031 21.911 1.00 0.00 H +ATOM 1506 HW2 SOL 501 11.801 24.611 21.971 1.00 0.00 H +ATOM 1507 OW SOL 502 0.370 0.491 0.211 1.00 0.00 O +ATOM 1508 HW1 SOL 502 0.900 0.001 0.891 1.00 0.00 H +ATOM 1509 HW2 SOL 502 0.590 1.471 0.261 1.00 0.00 H +ATOM 1510 OW SOL 503 7.320 24.961 29.261 1.00 0.00 O +ATOM 1511 HW1 SOL 503 7.910 24.701 28.501 1.00 0.00 H +ATOM 1512 HW2 SOL 503 7.040 25.921 29.151 1.00 0.00 H +ATOM 1513 OW SOL 504 3.070 19.251 24.801 1.00 0.00 O +ATOM 1514 HW1 SOL 504 2.960 20.191 25.131 1.00 0.00 H +ATOM 1515 HW2 SOL 504 3.020 18.621 25.571 1.00 0.00 H +ATOM 1516 OW SOL 505 16.221 22.291 22.361 1.00 0.00 O +ATOM 1517 HW1 SOL 505 16.241 21.531 23.001 1.00 0.00 H +ATOM 1518 HW2 SOL 505 15.741 23.061 22.761 1.00 0.00 H +ATOM 1519 OW SOL 506 10.231 26.281 28.281 1.00 0.00 O +ATOM 1520 HW1 SOL 506 10.381 26.491 29.241 1.00 0.00 H +ATOM 1521 HW2 SOL 506 9.931 25.331 28.191 1.00 0.00 H +ATOM 1522 OW SOL 507 15.401 21.361 19.871 1.00 0.00 O +ATOM 1523 HW1 SOL 507 14.791 20.611 20.101 1.00 0.00 H +ATOM 1524 HW2 SOL 507 15.621 21.881 20.701 1.00 0.00 H +ATOM 1525 OW SOL 508 13.031 27.001 19.041 1.00 0.00 O +ATOM 1526 HW1 SOL 508 13.371 26.071 19.191 1.00 0.00 H +ATOM 1527 HW2 SOL 508 13.211 27.271 18.091 1.00 0.00 H +ATOM 1528 OW SOL 509 3.190 26.721 28.111 1.00 0.00 O +ATOM 1529 HW1 SOL 509 4.120 27.081 28.161 1.00 0.00 H +ATOM 1530 HW2 SOL 509 3.130 25.871 28.631 1.00 0.00 H +ATOM 1531 OW SOL 510 3.390 23.711 28.681 1.00 0.00 O +ATOM 1532 HW1 SOL 510 2.870 22.881 28.511 1.00 0.00 H +ATOM 1533 HW2 SOL 510 4.160 23.761 28.041 1.00 0.00 H +ATOM 1534 OW SOL 511 10.021 26.581 31.001 1.00 0.00 O +ATOM 1535 HW1 SOL 511 10.431 26.261 31.861 1.00 0.00 H +ATOM 1536 HW2 SOL 511 9.061 26.311 30.971 1.00 0.00 H +ATOM 1537 OW SOL 512 0.400 24.061 29.761 1.00 0.00 O +ATOM 1538 HW1 SOL 512 1.250 23.731 29.351 1.00 0.00 H +ATOM 1539 HW2 SOL 512 0.530 24.211 30.741 1.00 0.00 H +ATOM 1540 OW SOL 513 8.150 24.341 21.871 1.00 0.00 O +ATOM 1541 HW1 SOL 513 8.220 23.451 21.411 1.00 0.00 H +ATOM 1542 HW2 SOL 513 7.210 24.681 21.791 1.00 0.00 H +ATOM 1543 OW SOL 514 16.571 24.661 30.681 1.00 0.00 O +ATOM 1544 HW1 SOL 514 16.191 23.971 31.301 1.00 0.00 H +ATOM 1545 HW2 SOL 514 17.391 24.301 30.241 1.00 0.00 H +ATOM 1546 OW SOL 515 6.710 23.261 0.081 1.00 0.00 O +ATOM 1547 HW1 SOL 515 6.370 22.371 -0.219 1.00 0.00 H +ATOM 1548 HW2 SOL 515 6.970 23.801 -0.719 1.00 0.00 H +ATOM 1549 OW SOL 516 4.730 23.621 20.531 1.00 0.00 O +ATOM 1550 HW1 SOL 516 5.340 24.421 20.571 1.00 0.00 H +ATOM 1551 HW2 SOL 516 3.780 23.931 20.601 1.00 0.00 H +ATOM 1552 OW SOL 517 13.471 29.211 30.961 1.00 0.00 O +ATOM 1553 HW1 SOL 517 13.711 28.581 30.221 1.00 0.00 H +ATOM 1554 HW2 SOL 517 12.571 29.611 30.781 1.00 0.00 H +ATOM 1555 OW SOL 518 13.021 27.171 21.711 1.00 0.00 O +ATOM 1556 HW1 SOL 518 12.161 26.861 22.131 1.00 0.00 H +ATOM 1557 HW2 SOL 518 12.981 27.031 20.721 1.00 0.00 H +ATOM 1558 OW SOL 519 0.830 31.201 28.841 1.00 0.00 O +ATOM 1559 HW1 SOL 519 0.780 31.191 29.841 1.00 0.00 H +ATOM 1560 HW2 SOL 519 0.000 30.791 28.461 1.00 0.00 H +ATOM 1561 OW SOL 520 9.030 19.481 19.951 1.00 0.00 O +ATOM 1562 HW1 SOL 520 9.540 19.491 19.091 1.00 0.00 H +ATOM 1563 HW2 SOL 520 9.590 19.061 20.661 1.00 0.00 H +ATOM 1564 OW SOL 521 17.261 19.971 23.851 1.00 0.00 O +ATOM 1565 HW1 SOL 521 17.991 19.801 23.181 1.00 0.00 H +ATOM 1566 HW2 SOL 521 16.951 19.101 24.231 1.00 0.00 H +ATOM 1567 OW SOL 522 12.801 27.891 25.341 1.00 0.00 O +ATOM 1568 HW1 SOL 522 13.401 27.081 25.361 1.00 0.00 H +ATOM 1569 HW2 SOL 522 13.201 28.581 24.741 1.00 0.00 H +ATOM 1570 OW SOL 523 18.411 20.371 28.251 1.00 0.00 O +ATOM 1571 HW1 SOL 523 18.801 19.521 27.891 1.00 0.00 H +ATOM 1572 HW2 SOL 523 17.431 20.391 28.061 1.00 0.00 H +ATOM 1573 OW SOL 524 2.630 21.881 25.821 1.00 0.00 O +ATOM 1574 HW1 SOL 524 1.840 22.391 25.481 1.00 0.00 H +ATOM 1575 HW2 SOL 524 2.540 21.731 26.801 1.00 0.00 H +ATOM 1576 OW SOL 525 8.220 28.641 1.111 1.00 0.00 O +ATOM 1577 HW1 SOL 525 8.620 28.631 0.191 1.00 0.00 H +ATOM 1578 HW2 SOL 525 8.320 29.561 1.511 1.00 0.00 H +ATOM 1579 OW SOL 526 9.160 27.721 21.531 1.00 0.00 O +ATOM 1580 HW1 SOL 526 9.790 28.101 20.851 1.00 0.00 H +ATOM 1581 HW2 SOL 526 9.560 26.891 21.921 1.00 0.00 H +ATOM 1582 OW SOL 527 16.141 0.311 0.281 1.00 0.00 O +ATOM 1583 HW1 SOL 527 16.741 0.341 1.081 1.00 0.00 H +ATOM 1584 HW2 SOL 527 15.391 0.951 0.411 1.00 0.00 H +ATOM 1585 OW SOL 528 10.391 29.601 25.581 1.00 0.00 O +ATOM 1586 HW1 SOL 528 9.691 29.131 26.121 1.00 0.00 H +ATOM 1587 HW2 SOL 528 10.981 28.921 25.151 1.00 0.00 H +ATOM 1588 OW SOL 529 10.141 20.981 28.331 1.00 0.00 O +ATOM 1589 HW1 SOL 529 10.061 20.621 27.401 1.00 0.00 H +ATOM 1590 HW2 SOL 529 10.121 20.221 28.981 1.00 0.00 H +ATOM 1591 OW SOL 530 17.091 22.471 1.201 1.00 0.00 O +ATOM 1592 HW1 SOL 530 17.821 23.161 1.241 1.00 0.00 H +ATOM 1593 HW2 SOL 530 17.371 21.721 0.611 1.00 0.00 H +ATOM 1594 OW SOL 531 0.750 22.071 18.951 1.00 0.00 O +ATOM 1595 HW1 SOL 531 -0.170 21.791 18.661 1.00 0.00 H +ATOM 1596 HW2 SOL 531 1.060 22.841 18.391 1.00 0.00 H +ATOM 1597 OW SOL 532 16.741 27.451 31.161 1.00 0.00 O +ATOM 1598 HW1 SOL 532 16.471 26.561 30.791 1.00 0.00 H +ATOM 1599 HW2 SOL 532 16.751 28.131 30.431 1.00 0.00 H +ATOM 1600 OW SOL 533 12.251 21.871 23.111 1.00 0.00 O +ATOM 1601 HW1 SOL 533 12.901 21.131 23.001 1.00 0.00 H +ATOM 1602 HW2 SOL 533 12.451 22.371 23.951 1.00 0.00 H +ATOM 1603 OW SOL 534 5.940 26.071 25.141 1.00 0.00 O +ATOM 1604 HW1 SOL 534 6.440 26.921 24.951 1.00 0.00 H +ATOM 1605 HW2 SOL 534 5.060 26.091 24.661 1.00 0.00 H +ATOM 1606 OW SOL 535 8.590 28.181 27.231 1.00 0.00 O +ATOM 1607 HW1 SOL 535 9.130 27.491 27.711 1.00 0.00 H +ATOM 1608 HW2 SOL 535 8.270 28.871 27.891 1.00 0.00 H +ATOM 1609 OW SOL 536 10.831 28.461 19.491 1.00 0.00 O +ATOM 1610 HW1 SOL 536 10.601 28.991 18.671 1.00 0.00 H +ATOM 1611 HW2 SOL 536 11.641 27.901 19.301 1.00 0.00 H +ATOM 1612 OW SOL 537 0.790 31.021 25.151 1.00 0.00 O +ATOM 1613 HW1 SOL 537 0.780 30.551 26.031 1.00 0.00 H +ATOM 1614 HW2 SOL 537 1.610 30.741 24.641 1.00 0.00 H +ATOM 1615 OW SOL 538 18.241 20.541 30.891 1.00 0.00 O +ATOM 1616 HW1 SOL 538 18.201 19.641 31.331 1.00 0.00 H +ATOM 1617 HW2 SOL 538 18.271 20.431 29.901 1.00 0.00 H +ATOM 1618 OW SOL 539 4.280 22.861 23.821 1.00 0.00 O +ATOM 1619 HW1 SOL 539 4.580 22.141 23.201 1.00 0.00 H +ATOM 1620 HW2 SOL 539 3.890 22.461 24.651 1.00 0.00 H +ATOM 1621 OW SOL 540 14.241 20.761 29.741 1.00 0.00 O +ATOM 1622 HW1 SOL 540 14.761 20.111 30.291 1.00 0.00 H +ATOM 1623 HW2 SOL 540 13.751 21.391 30.351 1.00 0.00 H +ATOM 1624 OW SOL 541 10.011 18.961 30.161 1.00 0.00 O +ATOM 1625 HW1 SOL 541 9.381 18.241 29.851 1.00 0.00 H +ATOM 1626 HW2 SOL 541 10.941 18.601 30.161 1.00 0.00 H +ATOM 1627 OW SOL 542 7.700 0.691 21.631 1.00 0.00 O +ATOM 1628 HW1 SOL 542 7.240 -0.179 21.801 1.00 0.00 H +ATOM 1629 HW2 SOL 542 8.610 0.661 22.041 1.00 0.00 H +ATOM 1630 OW SOL 543 13.521 19.141 20.301 1.00 0.00 O +ATOM 1631 HW1 SOL 543 13.871 18.731 19.461 1.00 0.00 H +ATOM 1632 HW2 SOL 543 12.621 18.761 20.501 1.00 0.00 H +ATOM 1633 OW SOL 544 13.001 23.151 25.531 1.00 0.00 O +ATOM 1634 HW1 SOL 544 12.411 23.951 25.571 1.00 0.00 H +ATOM 1635 HW2 SOL 544 13.151 22.801 26.461 1.00 0.00 H +ATOM 1636 OW SOL 545 15.931 20.831 27.441 1.00 0.00 O +ATOM 1637 HW1 SOL 545 15.091 20.821 27.981 1.00 0.00 H +ATOM 1638 HW2 SOL 545 15.951 21.661 26.881 1.00 0.00 H +ATOM 1639 OW SOL 546 0.390 29.391 21.621 1.00 0.00 O +ATOM 1640 HW1 SOL 546 1.380 29.281 21.531 1.00 0.00 H +ATOM 1641 HW2 SOL 546 -0.010 28.531 21.941 1.00 0.00 H +ATOM 1642 OW SOL 547 20.921 6.280 1.130 1.00 0.00 O +ATOM 1643 HW1 SOL 547 19.991 6.260 1.500 1.00 0.00 H +ATOM 1644 HW2 SOL 547 20.931 5.890 0.210 1.00 0.00 H +ATOM 1645 OW SOL 548 20.871 2.750 9.961 1.00 0.00 O +ATOM 1646 HW1 SOL 548 21.221 2.580 10.881 1.00 0.00 H +ATOM 1647 HW2 SOL 548 19.991 2.300 9.841 1.00 0.00 H +ATOM 1648 OW SOL 549 18.811 3.680 6.470 1.00 0.00 O +ATOM 1649 HW1 SOL 549 17.991 4.110 6.860 1.00 0.00 H +ATOM 1650 HW2 SOL 549 18.531 2.950 5.840 1.00 0.00 H +ATOM 1651 OW SOL 550 24.311 12.751 11.651 1.00 0.00 O +ATOM 1652 HW1 SOL 550 23.381 12.681 11.281 1.00 0.00 H +ATOM 1653 HW2 SOL 550 24.421 13.641 12.091 1.00 0.00 H +ATOM 1654 OW SOL 551 29.971 7.030 7.170 1.00 0.00 O +ATOM 1655 HW1 SOL 551 30.541 7.810 6.920 1.00 0.00 H +ATOM 1656 HW2 SOL 551 29.371 7.290 7.930 1.00 0.00 H +ATOM 1657 OW SOL 552 26.301 11.441 10.231 1.00 0.00 O +ATOM 1658 HW1 SOL 552 25.521 11.611 10.831 1.00 0.00 H +ATOM 1659 HW2 SOL 552 26.641 12.311 9.871 1.00 0.00 H +ATOM 1660 OW SOL 553 27.121 7.980 18.231 1.00 0.00 O +ATOM 1661 HW1 SOL 553 27.081 8.740 18.881 1.00 0.00 H +ATOM 1662 HW2 SOL 553 27.341 8.340 17.321 1.00 0.00 H +ATOM 1663 OW SOL 554 25.471 10.121 6.650 1.00 0.00 O +ATOM 1664 HW1 SOL 554 26.161 9.961 7.350 1.00 0.00 H +ATOM 1665 HW2 SOL 554 24.741 10.691 7.030 1.00 0.00 H +ATOM 1666 OW SOL 555 25.481 11.611 18.031 1.00 0.00 O +ATOM 1667 HW1 SOL 555 26.081 12.401 18.171 1.00 0.00 H +ATOM 1668 HW2 SOL 555 24.621 11.921 17.621 1.00 0.00 H +ATOM 1669 OW SOL 556 21.971 14.351 10.611 1.00 0.00 O +ATOM 1670 HW1 SOL 556 21.191 14.041 10.081 1.00 0.00 H +ATOM 1671 HW2 SOL 556 22.551 14.931 10.041 1.00 0.00 H +ATOM 1672 OW SOL 557 23.001 3.920 14.991 1.00 0.00 O +ATOM 1673 HW1 SOL 557 23.821 3.360 15.081 1.00 0.00 H +ATOM 1674 HW2 SOL 557 22.191 3.340 15.031 1.00 0.00 H +ATOM 1675 OW SOL 558 20.931 17.131 4.830 1.00 0.00 O +ATOM 1676 HW1 SOL 558 21.271 17.901 5.370 1.00 0.00 H +ATOM 1677 HW2 SOL 558 21.371 17.131 3.930 1.00 0.00 H +ATOM 1678 OW SOL 559 29.891 13.411 16.901 1.00 0.00 O +ATOM 1679 HW1 SOL 559 30.361 13.411 17.781 1.00 0.00 H +ATOM 1680 HW2 SOL 559 29.411 12.541 16.791 1.00 0.00 H +ATOM 1681 OW SOL 560 20.921 14.341 5.380 1.00 0.00 O +ATOM 1682 HW1 SOL 560 20.661 15.301 5.380 1.00 0.00 H +ATOM 1683 HW2 SOL 560 20.211 13.801 5.830 1.00 0.00 H +ATOM 1684 OW SOL 561 21.021 10.911 8.860 1.00 0.00 O +ATOM 1685 HW1 SOL 561 21.161 10.071 9.380 1.00 0.00 H +ATOM 1686 HW2 SOL 561 20.471 11.551 9.410 1.00 0.00 H +ATOM 1687 OW SOL 562 24.821 17.861 14.391 1.00 0.00 O +ATOM 1688 HW1 SOL 562 23.901 17.691 14.741 1.00 0.00 H +ATOM 1689 HW2 SOL 562 25.101 18.781 14.651 1.00 0.00 H +ATOM 1690 OW SOL 563 24.681 9.641 1.230 1.00 0.00 O +ATOM 1691 HW1 SOL 563 24.751 10.481 0.690 1.00 0.00 H +ATOM 1692 HW2 SOL 563 25.141 9.771 2.110 1.00 0.00 H +ATOM 1693 OW SOL 564 19.841 6.430 5.630 1.00 0.00 O +ATOM 1694 HW1 SOL 564 19.391 5.550 5.800 1.00 0.00 H +ATOM 1695 HW2 SOL 564 19.831 6.970 6.470 1.00 0.00 H +ATOM 1696 OW SOL 565 18.891 15.961 1.170 1.00 0.00 O +ATOM 1697 HW1 SOL 565 18.701 15.001 1.380 1.00 0.00 H +ATOM 1698 HW2 SOL 565 18.561 16.541 1.920 1.00 0.00 H +ATOM 1699 OW SOL 566 19.751 7.370 15.971 1.00 0.00 O +ATOM 1700 HW1 SOL 566 20.631 7.240 16.421 1.00 0.00 H +ATOM 1701 HW2 SOL 566 19.621 8.340 15.751 1.00 0.00 H +ATOM 1702 OW SOL 567 24.751 13.651 7.260 1.00 0.00 O +ATOM 1703 HW1 SOL 567 24.261 12.781 7.350 1.00 0.00 H +ATOM 1704 HW2 SOL 567 24.521 14.081 6.390 1.00 0.00 H +ATOM 1705 OW SOL 568 26.711 0.040 5.020 1.00 0.00 O +ATOM 1706 HW1 SOL 568 27.111 0.950 4.930 1.00 0.00 H +ATOM 1707 HW2 SOL 568 25.711 0.120 5.080 1.00 0.00 H +ATOM 1708 OW SOL 569 20.591 9.761 12.641 1.00 0.00 O +ATOM 1709 HW1 SOL 569 21.481 9.311 12.501 1.00 0.00 H +ATOM 1710 HW2 SOL 569 19.861 9.111 12.451 1.00 0.00 H +ATOM 1711 OW SOL 570 21.791 2.510 18.011 1.00 0.00 O +ATOM 1712 HW1 SOL 570 22.501 3.220 18.071 1.00 0.00 H +ATOM 1713 HW2 SOL 570 20.911 2.900 18.291 1.00 0.00 H +ATOM 1714 OW SOL 571 2.051 14.171 9.531 1.00 0.00 O +ATOM 1715 HW1 SOL 571 1.461 14.231 10.331 1.00 0.00 H +ATOM 1716 HW2 SOL 571 1.901 13.291 9.071 1.00 0.00 H +ATOM 1717 OW SOL 572 24.601 7.290 2.700 1.00 0.00 O +ATOM 1718 HW1 SOL 572 24.841 7.980 2.020 1.00 0.00 H +ATOM 1719 HW2 SOL 572 23.821 7.620 3.240 1.00 0.00 H +ATOM 1720 OW SOL 573 0.201 3.450 9.441 1.00 0.00 O +ATOM 1721 HW1 SOL 573 -0.659 2.950 9.311 1.00 0.00 H +ATOM 1722 HW2 SOL 573 0.821 2.910 10.001 1.00 0.00 H +ATOM 1723 OW SOL 574 26.691 6.050 14.651 1.00 0.00 O +ATOM 1724 HW1 SOL 574 26.221 6.020 15.541 1.00 0.00 H +ATOM 1725 HW2 SOL 574 26.181 5.500 13.991 1.00 0.00 H +ATOM 1726 OW SOL 575 28.351 8.900 15.721 1.00 0.00 O +ATOM 1727 HW1 SOL 575 28.811 8.060 15.431 1.00 0.00 H +ATOM 1728 HW2 SOL 575 27.791 9.240 14.971 1.00 0.00 H +ATOM 1729 OW SOL 576 28.531 4.100 12.421 1.00 0.00 O +ATOM 1730 HW1 SOL 576 27.761 4.440 12.961 1.00 0.00 H +ATOM 1731 HW2 SOL 576 28.191 3.590 11.631 1.00 0.00 H +ATOM 1732 OW SOL 577 29.031 7.010 4.290 1.00 0.00 O +ATOM 1733 HW1 SOL 577 29.291 6.970 5.250 1.00 0.00 H +ATOM 1734 HW2 SOL 577 28.181 6.500 4.150 1.00 0.00 H +ATOM 1735 OW SOL 578 19.381 8.110 7.890 1.00 0.00 O +ATOM 1736 HW1 SOL 578 20.371 7.990 7.980 1.00 0.00 H +ATOM 1737 HW2 SOL 578 19.141 9.060 8.100 1.00 0.00 H +ATOM 1738 OW SOL 579 19.921 18.211 15.711 1.00 0.00 O +ATOM 1739 HW1 SOL 579 19.821 18.061 16.701 1.00 0.00 H +ATOM 1740 HW2 SOL 579 19.061 18.571 15.351 1.00 0.00 H +ATOM 1741 OW SOL 580 27.271 3.480 1.950 1.00 0.00 O +ATOM 1742 HW1 SOL 580 27.861 4.110 1.460 1.00 0.00 H +ATOM 1743 HW2 SOL 580 27.461 2.540 1.660 1.00 0.00 H +ATOM 1744 OW SOL 581 24.121 1.960 8.850 1.00 0.00 O +ATOM 1745 HW1 SOL 581 24.071 1.910 9.850 1.00 0.00 H +ATOM 1746 HW2 SOL 581 24.141 2.920 8.560 1.00 0.00 H +ATOM 1747 OW SOL 582 28.701 14.561 4.770 1.00 0.00 O +ATOM 1748 HW1 SOL 582 28.241 15.281 4.250 1.00 0.00 H +ATOM 1749 HW2 SOL 582 28.661 14.761 5.750 1.00 0.00 H +ATOM 1750 OW SOL 583 22.131 18.011 8.530 1.00 0.00 O +ATOM 1751 HW1 SOL 583 22.631 17.151 8.590 1.00 0.00 H +ATOM 1752 HW2 SOL 583 22.781 18.781 8.500 1.00 0.00 H +ATOM 1753 OW SOL 584 30.891 15.501 15.061 1.00 0.00 O +ATOM 1754 HW1 SOL 584 30.951 14.731 15.701 1.00 0.00 H +ATOM 1755 HW2 SOL 584 30.371 15.241 14.261 1.00 0.00 H +ATOM 1756 OW SOL 585 21.831 9.431 2.420 1.00 0.00 O +ATOM 1757 HW1 SOL 585 22.651 9.821 2.000 1.00 0.00 H +ATOM 1758 HW2 SOL 585 21.561 8.611 1.930 1.00 0.00 H +ATOM 1759 OW SOL 586 23.231 12.661 17.271 1.00 0.00 O +ATOM 1760 HW1 SOL 586 22.731 12.671 16.411 1.00 0.00 H +ATOM 1761 HW2 SOL 586 22.601 12.481 18.031 1.00 0.00 H +ATOM 1762 OW SOL 587 29.731 17.761 2.370 1.00 0.00 O +ATOM 1763 HW1 SOL 587 29.131 17.141 2.870 1.00 0.00 H +ATOM 1764 HW2 SOL 587 30.041 17.321 1.520 1.00 0.00 H +ATOM 1765 OW SOL 588 20.641 2.850 14.981 1.00 0.00 O +ATOM 1766 HW1 SOL 588 19.841 3.450 14.851 1.00 0.00 H +ATOM 1767 HW2 SOL 588 20.541 2.360 15.841 1.00 0.00 H +ATOM 1768 OW SOL 589 23.261 17.431 3.230 1.00 0.00 O +ATOM 1769 HW1 SOL 589 23.591 17.821 4.090 1.00 0.00 H +ATOM 1770 HW2 SOL 589 24.021 17.361 2.580 1.00 0.00 H +ATOM 1771 OW SOL 590 21.111 17.851 12.411 1.00 0.00 O +ATOM 1772 HW1 SOL 590 21.681 17.201 12.911 1.00 0.00 H +ATOM 1773 HW2 SOL 590 20.951 17.521 11.481 1.00 0.00 H +ATOM 1774 OW SOL 591 28.021 16.981 9.040 1.00 0.00 O +ATOM 1775 HW1 SOL 591 28.821 16.411 9.250 1.00 0.00 H +ATOM 1776 HW2 SOL 591 27.531 16.581 8.270 1.00 0.00 H +ATOM 1777 OW SOL 592 22.441 7.000 4.800 1.00 0.00 O +ATOM 1778 HW1 SOL 592 22.891 6.100 4.770 1.00 0.00 H +ATOM 1779 HW2 SOL 592 21.501 6.890 5.130 1.00 0.00 H +ATOM 1780 OW SOL 593 24.761 1.220 1.170 1.00 0.00 O +ATOM 1781 HW1 SOL 593 25.741 1.000 1.240 1.00 0.00 H +ATOM 1782 HW2 SOL 593 24.451 1.050 0.240 1.00 0.00 H +ATOM 1783 OW SOL 594 26.431 2.640 17.491 1.00 0.00 O +ATOM 1784 HW1 SOL 594 27.101 2.030 17.921 1.00 0.00 H +ATOM 1785 HW2 SOL 594 25.701 2.830 18.141 1.00 0.00 H +ATOM 1786 OW SOL 595 27.501 15.141 11.951 1.00 0.00 O +ATOM 1787 HW1 SOL 595 27.271 14.891 11.011 1.00 0.00 H +ATOM 1788 HW2 SOL 595 28.111 14.451 12.341 1.00 0.00 H +ATOM 1789 OW SOL 596 26.651 14.021 9.240 1.00 0.00 O +ATOM 1790 HW1 SOL 596 27.551 14.161 8.820 1.00 0.00 H +ATOM 1791 HW2 SOL 596 25.941 14.041 8.530 1.00 0.00 H +ATOM 1792 OW SOL 597 27.841 5.030 8.990 1.00 0.00 O +ATOM 1793 HW1 SOL 597 27.591 4.940 8.030 1.00 0.00 H +ATOM 1794 HW2 SOL 597 28.321 4.210 9.300 1.00 0.00 H +ATOM 1795 OW SOL 598 24.011 0.640 5.120 1.00 0.00 O +ATOM 1796 HW1 SOL 598 23.201 0.650 5.700 1.00 0.00 H +ATOM 1797 HW2 SOL 598 24.041 1.470 4.570 1.00 0.00 H +ATOM 1798 OW SOL 599 1.731 11.881 0.410 1.00 0.00 O +ATOM 1799 HW1 SOL 599 2.051 11.121 0.980 1.00 0.00 H +ATOM 1800 HW2 SOL 599 0.811 12.151 0.710 1.00 0.00 H +ATOM 1801 OW SOL 600 21.591 0.350 1.710 1.00 0.00 O +ATOM 1802 HW1 SOL 600 22.081 1.190 1.500 1.00 0.00 H +ATOM 1803 HW2 SOL 600 22.211 -0.300 2.160 1.00 0.00 H +ATOM 1804 OW SOL 601 27.971 2.360 4.800 1.00 0.00 O +ATOM 1805 HW1 SOL 601 27.491 2.770 4.020 1.00 0.00 H +ATOM 1806 HW2 SOL 601 28.961 2.340 4.610 1.00 0.00 H +ATOM 1807 OW SOL 602 29.381 6.830 14.641 1.00 0.00 O +ATOM 1808 HW1 SOL 602 28.581 6.220 14.671 1.00 0.00 H +ATOM 1809 HW2 SOL 602 30.191 6.300 14.401 1.00 0.00 H +ATOM 1810 OW SOL 603 30.891 15.701 7.930 1.00 0.00 O +ATOM 1811 HW1 SOL 603 31.101 16.441 7.280 1.00 0.00 H +ATOM 1812 HW2 SOL 603 31.571 15.701 8.660 1.00 0.00 H +ATOM 1813 OW SOL 604 23.211 11.521 7.410 1.00 0.00 O +ATOM 1814 HW1 SOL 604 22.501 11.251 8.060 1.00 0.00 H +ATOM 1815 HW2 SOL 604 22.951 11.241 6.480 1.00 0.00 H +ATOM 1816 OW SOL 605 0.101 17.971 5.910 1.00 0.00 O +ATOM 1817 HW1 SOL 605 0.541 18.611 5.270 1.00 0.00 H +ATOM 1818 HW2 SOL 605 -0.399 18.491 6.610 1.00 0.00 H +ATOM 1819 OW SOL 606 28.941 5.490 0.160 1.00 0.00 O +ATOM 1820 HW1 SOL 606 28.531 6.310 -0.230 1.00 0.00 H +ATOM 1821 HW2 SOL 606 29.581 5.750 0.890 1.00 0.00 H +ATOM 1822 OW SOL 607 19.401 5.560 13.861 1.00 0.00 O +ATOM 1823 HW1 SOL 607 20.321 5.550 13.451 1.00 0.00 H +ATOM 1824 HW2 SOL 607 19.341 6.300 14.531 1.00 0.00 H +ATOM 1825 OW SOL 608 24.231 2.220 11.471 1.00 0.00 O +ATOM 1826 HW1 SOL 608 24.611 1.380 11.841 1.00 0.00 H +ATOM 1827 HW2 SOL 608 23.351 2.410 11.911 1.00 0.00 H +ATOM 1828 OW SOL 609 27.281 4.540 6.420 1.00 0.00 O +ATOM 1829 HW1 SOL 609 26.961 5.260 5.800 1.00 0.00 H +ATOM 1830 HW2 SOL 609 27.521 3.730 5.890 1.00 0.00 H +ATOM 1831 OW SOL 610 28.791 0.390 7.530 1.00 0.00 O +ATOM 1832 HW1 SOL 610 28.071 0.440 6.840 1.00 0.00 H +ATOM 1833 HW2 SOL 610 28.551 -0.300 8.220 1.00 0.00 H +ATOM 1834 OW SOL 611 23.501 13.851 1.740 1.00 0.00 O +ATOM 1835 HW1 SOL 611 22.631 13.701 2.210 1.00 0.00 H +ATOM 1836 HW2 SOL 611 23.331 14.111 0.790 1.00 0.00 H +ATOM 1837 OW SOL 612 23.891 2.560 3.280 1.00 0.00 O +ATOM 1838 HW1 SOL 612 24.161 1.970 2.530 1.00 0.00 H +ATOM 1839 HW2 SOL 612 23.891 3.510 2.970 1.00 0.00 H +ATOM 1840 OW SOL 613 29.261 13.471 13.401 1.00 0.00 O +ATOM 1841 HW1 SOL 613 28.461 13.241 13.951 1.00 0.00 H +ATOM 1842 HW2 SOL 613 30.091 13.211 13.891 1.00 0.00 H +ATOM 1843 OW SOL 614 29.731 11.951 11.001 1.00 0.00 O +ATOM 1844 HW1 SOL 614 29.331 12.391 11.811 1.00 0.00 H +ATOM 1845 HW2 SOL 614 29.321 12.321 10.171 1.00 0.00 H +ATOM 1846 OW SOL 615 27.771 0.890 14.021 1.00 0.00 O +ATOM 1847 HW1 SOL 615 28.021 0.690 13.071 1.00 0.00 H +ATOM 1848 HW2 SOL 615 28.491 1.450 14.441 1.00 0.00 H +ATOM 1849 OW SOL 616 28.421 11.161 17.191 1.00 0.00 O +ATOM 1850 HW1 SOL 616 27.431 11.221 17.291 1.00 0.00 H +ATOM 1851 HW2 SOL 616 28.651 10.361 16.631 1.00 0.00 H +ATOM 1852 OW SOL 617 25.671 10.501 3.680 1.00 0.00 O +ATOM 1853 HW1 SOL 617 25.531 10.571 4.670 1.00 0.00 H +ATOM 1854 HW2 SOL 617 26.511 9.991 3.500 1.00 0.00 H +ATOM 1855 OW SOL 618 22.721 8.130 12.511 1.00 0.00 O +ATOM 1856 HW1 SOL 618 23.581 8.250 13.011 1.00 0.00 H +ATOM 1857 HW2 SOL 618 22.301 7.260 12.781 1.00 0.00 H +ATOM 1858 OW SOL 619 0.131 3.860 12.621 1.00 0.00 O +ATOM 1859 HW1 SOL 619 0.341 4.600 13.261 1.00 0.00 H +ATOM 1860 HW2 SOL 619 -0.759 4.030 12.191 1.00 0.00 H +ATOM 1861 OW SOL 620 19.261 15.641 13.311 1.00 0.00 O +ATOM 1862 HW1 SOL 620 18.801 16.461 12.971 1.00 0.00 H +ATOM 1863 HW2 SOL 620 20.241 15.831 13.401 1.00 0.00 H +ATOM 1864 OW SOL 621 22.291 11.001 5.010 1.00 0.00 O +ATOM 1865 HW1 SOL 621 22.221 11.831 4.450 1.00 0.00 H +ATOM 1866 HW2 SOL 621 22.331 10.201 4.410 1.00 0.00 H +ATOM 1867 OW SOL 622 24.281 5.370 8.650 1.00 0.00 O +ATOM 1868 HW1 SOL 622 24.401 6.030 7.910 1.00 0.00 H +ATOM 1869 HW2 SOL 622 24.741 5.710 9.480 1.00 0.00 H +ATOM 1870 OW SOL 623 31.141 13.481 3.880 1.00 0.00 O +ATOM 1871 HW1 SOL 623 31.641 14.251 4.280 1.00 0.00 H +ATOM 1872 HW2 SOL 623 30.191 13.501 4.200 1.00 0.00 H +ATOM 1873 OW SOL 624 22.161 15.101 13.291 1.00 0.00 O +ATOM 1874 HW1 SOL 624 21.951 14.661 12.421 1.00 0.00 H +ATOM 1875 HW2 SOL 624 23.131 15.361 13.321 1.00 0.00 H +ATOM 1876 OW SOL 625 22.641 7.510 15.981 1.00 0.00 O +ATOM 1877 HW1 SOL 625 23.321 8.060 15.511 1.00 0.00 H +ATOM 1878 HW2 SOL 625 23.041 6.630 16.251 1.00 0.00 H +ATOM 1879 OW SOL 626 28.751 1.050 17.701 1.00 0.00 O +ATOM 1880 HW1 SOL 626 28.811 1.900 17.181 1.00 0.00 H +ATOM 1881 HW2 SOL 626 29.071 0.290 17.131 1.00 0.00 H +ATOM 1882 OW SOL 627 23.661 0.500 17.401 1.00 0.00 O +ATOM 1883 HW1 SOL 627 23.241 -0.070 16.701 1.00 0.00 H +ATOM 1884 HW2 SOL 627 23.001 1.190 17.721 1.00 0.00 H +ATOM 1885 OW SOL 628 24.351 8.700 10.291 1.00 0.00 O +ATOM 1886 HW1 SOL 628 24.791 9.590 10.201 1.00 0.00 H +ATOM 1887 HW2 SOL 628 23.721 8.700 11.061 1.00 0.00 H +ATOM 1888 OW SOL 629 0.991 8.620 10.451 1.00 0.00 O +ATOM 1889 HW1 SOL 629 0.241 8.620 9.791 1.00 0.00 H +ATOM 1890 HW2 SOL 629 1.361 7.700 10.541 1.00 0.00 H +ATOM 1891 OW SOL 630 30.711 5.250 2.750 1.00 0.00 O +ATOM 1892 HW1 SOL 630 30.841 4.410 3.290 1.00 0.00 H +ATOM 1893 HW2 SOL 630 30.421 5.990 3.350 1.00 0.00 H +ATOM 1894 OW SOL 631 21.691 2.130 12.311 1.00 0.00 O +ATOM 1895 HW1 SOL 631 21.461 2.500 13.211 1.00 0.00 H +ATOM 1896 HW2 SOL 631 21.391 1.180 12.251 1.00 0.00 H +ATOM 1897 OW SOL 632 18.991 13.101 12.821 1.00 0.00 O +ATOM 1898 HW1 SOL 632 19.521 12.611 13.501 1.00 0.00 H +ATOM 1899 HW2 SOL 632 19.211 14.081 12.871 1.00 0.00 H +ATOM 1900 OW SOL 633 25.941 6.340 10.641 1.00 0.00 O +ATOM 1901 HW1 SOL 633 26.531 6.080 9.881 1.00 0.00 H +ATOM 1902 HW2 SOL 633 25.661 7.300 10.531 1.00 0.00 H +ATOM 1903 OW SOL 634 21.691 0.630 6.180 1.00 0.00 O +ATOM 1904 HW1 SOL 634 21.581 1.570 6.510 1.00 0.00 H +ATOM 1905 HW2 SOL 634 21.641 0.000 6.950 1.00 0.00 H +ATOM 1906 OW SOL 635 28.851 7.660 9.661 1.00 0.00 O +ATOM 1907 HW1 SOL 635 29.001 7.870 10.621 1.00 0.00 H +ATOM 1908 HW2 SOL 635 28.551 6.710 9.571 1.00 0.00 H +ATOM 1909 OW SOL 636 28.421 15.731 17.001 1.00 0.00 O +ATOM 1910 HW1 SOL 636 28.221 16.171 16.121 1.00 0.00 H +ATOM 1911 HW2 SOL 636 28.811 14.821 16.841 1.00 0.00 H +ATOM 1912 OW SOL 637 22.121 8.980 18.041 1.00 0.00 O +ATOM 1913 HW1 SOL 637 22.881 9.420 18.521 1.00 0.00 H +ATOM 1914 HW2 SOL 637 22.471 8.510 17.221 1.00 0.00 H +ATOM 1915 OW SOL 638 29.301 13.331 8.490 1.00 0.00 O +ATOM 1916 HW1 SOL 638 29.371 12.491 7.940 1.00 0.00 H +ATOM 1917 HW2 SOL 638 29.921 14.021 8.130 1.00 0.00 H +ATOM 1918 OW SOL 639 21.811 8.100 9.491 1.00 0.00 O +ATOM 1919 HW1 SOL 639 22.741 8.460 9.541 1.00 0.00 H +ATOM 1920 HW2 SOL 639 21.751 7.250 10.011 1.00 0.00 H +ATOM 1921 OW SOL 640 22.011 5.090 10.061 1.00 0.00 O +ATOM 1922 HW1 SOL 640 21.491 4.260 9.891 1.00 0.00 H +ATOM 1923 HW2 SOL 640 22.781 5.140 9.421 1.00 0.00 H +ATOM 1924 OW SOL 641 30.001 3.800 16.781 1.00 0.00 O +ATOM 1925 HW1 SOL 641 29.551 4.430 17.421 1.00 0.00 H +ATOM 1926 HW2 SOL 641 30.931 4.110 16.611 1.00 0.00 H +ATOM 1927 OW SOL 642 30.221 2.070 14.771 1.00 0.00 O +ATOM 1928 HW1 SOL 642 30.221 2.710 15.541 1.00 0.00 H +ATOM 1929 HW2 SOL 642 30.501 2.550 13.941 1.00 0.00 H +ATOM 1930 OW SOL 643 18.701 13.261 2.000 1.00 0.00 O +ATOM 1931 HW1 SOL 643 17.771 13.471 1.690 1.00 0.00 H +ATOM 1932 HW2 SOL 643 18.801 12.271 2.130 1.00 0.00 H +ATOM 1933 OW SOL 644 19.501 18.011 9.270 1.00 0.00 O +ATOM 1934 HW1 SOL 644 19.081 17.151 9.000 1.00 0.00 H +ATOM 1935 HW2 SOL 644 20.441 18.041 8.930 1.00 0.00 H +ATOM 1936 OW SOL 645 23.661 15.681 9.100 1.00 0.00 O +ATOM 1937 HW1 SOL 645 24.321 16.421 9.190 1.00 0.00 H +ATOM 1938 HW2 SOL 645 24.101 14.891 8.680 1.00 0.00 H +ATOM 1939 OW SOL 646 28.641 7.960 12.381 1.00 0.00 O +ATOM 1940 HW1 SOL 646 29.051 7.640 13.241 1.00 0.00 H +ATOM 1941 HW2 SOL 646 27.681 7.690 12.351 1.00 0.00 H +ATOM 1942 OW SOL 647 19.021 5.440 11.141 1.00 0.00 O +ATOM 1943 HW1 SOL 647 19.871 5.110 10.731 1.00 0.00 H +ATOM 1944 HW2 SOL 647 19.151 5.590 12.121 1.00 0.00 H +ATOM 1945 OW SOL 648 20.511 5.200 17.221 1.00 0.00 O +ATOM 1946 HW1 SOL 648 21.101 4.800 16.521 1.00 0.00 H +ATOM 1947 HW2 SOL 648 19.931 5.910 16.811 1.00 0.00 H +ATOM 1948 OW SOL 649 26.771 5.720 3.250 1.00 0.00 O +ATOM 1949 HW1 SOL 649 26.841 4.830 2.790 1.00 0.00 H +ATOM 1950 HW2 SOL 649 25.831 6.060 3.170 1.00 0.00 H +ATOM 1951 OW SOL 650 21.141 15.641 17.441 1.00 0.00 O +ATOM 1952 HW1 SOL 650 20.841 16.211 18.201 1.00 0.00 H +ATOM 1953 HW2 SOL 650 21.071 14.671 17.701 1.00 0.00 H +ATOM 1954 OW SOL 651 25.331 4.640 12.691 1.00 0.00 O +ATOM 1955 HW1 SOL 651 24.991 3.750 12.391 1.00 0.00 H +ATOM 1956 HW2 SOL 651 25.591 5.180 11.891 1.00 0.00 H +ATOM 1957 OW SOL 652 27.921 16.781 14.651 1.00 0.00 O +ATOM 1958 HW1 SOL 652 27.681 16.601 13.701 1.00 0.00 H +ATOM 1959 HW2 SOL 652 28.221 17.721 14.751 1.00 0.00 H +ATOM 1960 OW SOL 653 23.351 5.000 1.910 1.00 0.00 O +ATOM 1961 HW1 SOL 653 23.961 5.800 1.950 1.00 0.00 H +ATOM 1962 HW2 SOL 653 22.401 5.310 1.980 1.00 0.00 H +ATOM 1963 OW SOL 654 20.211 11.371 14.661 1.00 0.00 O +ATOM 1964 HW1 SOL 654 20.431 10.761 15.421 1.00 0.00 H +ATOM 1965 HW2 SOL 654 20.311 10.881 13.801 1.00 0.00 H +ATOM 1966 OW SOL 655 0.861 10.591 12.341 1.00 0.00 O +ATOM 1967 HW1 SOL 655 1.101 9.961 11.601 1.00 0.00 H +ATOM 1968 HW2 SOL 655 -0.039 10.991 12.161 1.00 0.00 H +ATOM 1969 OW SOL 656 31.141 17.311 11.281 1.00 0.00 O +ATOM 1970 HW1 SOL 656 31.981 17.361 10.741 1.00 0.00 H +ATOM 1971 HW2 SOL 656 30.911 16.351 11.461 1.00 0.00 H +ATOM 1972 OW SOL 657 19.451 12.581 10.221 1.00 0.00 O +ATOM 1973 HW1 SOL 657 19.401 12.571 11.221 1.00 0.00 H +ATOM 1974 HW2 SOL 657 18.621 12.171 9.841 1.00 0.00 H +ATOM 1975 OW SOL 658 25.501 16.621 17.161 1.00 0.00 O +ATOM 1976 HW1 SOL 658 24.941 17.431 17.251 1.00 0.00 H +ATOM 1977 HW2 SOL 658 26.021 16.661 16.301 1.00 0.00 H +ATOM 1978 OW SOL 659 27.651 0.860 1.330 1.00 0.00 O +ATOM 1979 HW1 SOL 659 28.161 0.870 0.470 1.00 0.00 H +ATOM 1980 HW2 SOL 659 28.211 0.440 2.040 1.00 0.00 H +ATOM 1981 OW SOL 660 1.271 15.731 4.770 1.00 0.00 O +ATOM 1982 HW1 SOL 660 1.941 15.851 4.030 1.00 0.00 H +ATOM 1983 HW2 SOL 660 0.871 16.621 5.000 1.00 0.00 H +ATOM 1984 OW SOL 661 19.921 17.941 18.511 1.00 0.00 O +ATOM 1985 HW1 SOL 661 19.511 17.201 19.041 1.00 0.00 H +ATOM 1986 HW2 SOL 661 20.561 18.451 19.091 1.00 0.00 H +ATOM 1987 OW SOL 662 0.191 9.270 6.720 1.00 0.00 O +ATOM 1988 HW1 SOL 662 0.791 8.460 6.740 1.00 0.00 H +ATOM 1989 HW2 SOL 662 0.591 9.960 6.120 1.00 0.00 H +ATOM 1990 OW SOL 663 26.921 12.731 14.221 1.00 0.00 O +ATOM 1991 HW1 SOL 663 26.871 13.061 15.171 1.00 0.00 H +ATOM 1992 HW2 SOL 663 26.061 12.921 13.761 1.00 0.00 H +ATOM 1993 OW SOL 664 25.341 16.161 1.540 1.00 0.00 O +ATOM 1994 HW1 SOL 664 25.431 16.261 0.550 1.00 0.00 H +ATOM 1995 HW2 SOL 664 24.941 15.271 1.750 1.00 0.00 H +ATOM 1996 OW SOL 665 21.251 3.260 7.200 1.00 0.00 O +ATOM 1997 HW1 SOL 665 20.461 3.770 6.860 1.00 0.00 H +ATOM 1998 HW2 SOL 665 21.161 3.110 8.180 1.00 0.00 H +ATOM 1999 OW SOL 666 30.561 16.121 0.310 1.00 0.00 O +ATOM 2000 HW1 SOL 666 30.621 15.191 0.680 1.00 0.00 H +ATOM 2001 HW2 SOL 666 29.971 16.121 -0.490 1.00 0.00 H +ATOM 2002 OW SOL 667 26.841 10.021 13.721 1.00 0.00 O +ATOM 2003 HW1 SOL 667 27.241 10.011 12.801 1.00 0.00 H +ATOM 2004 HW2 SOL 667 26.941 10.941 14.121 1.00 0.00 H +ATOM 2005 OW SOL 668 27.781 9.100 2.910 1.00 0.00 O +ATOM 2006 HW1 SOL 668 28.411 9.480 2.230 1.00 0.00 H +ATOM 2007 HW2 SOL 668 28.181 8.270 3.300 1.00 0.00 H +ATOM 2008 OW SOL 669 22.341 12.881 14.901 1.00 0.00 O +ATOM 2009 HW1 SOL 669 22.211 13.811 14.561 1.00 0.00 H +ATOM 2010 HW2 SOL 669 21.501 12.361 14.771 1.00 0.00 H +ATOM 2011 OW SOL 670 29.011 10.981 6.960 1.00 0.00 O +ATOM 2012 HW1 SOL 670 28.311 10.511 7.500 1.00 0.00 H +ATOM 2013 HW2 SOL 670 29.601 10.301 6.530 1.00 0.00 H +ATOM 2014 OW SOL 671 28.761 2.360 9.711 1.00 0.00 O +ATOM 2015 HW1 SOL 671 28.681 2.000 8.781 1.00 0.00 H +ATOM 2016 HW2 SOL 671 28.741 1.600 10.361 1.00 0.00 H +ATOM 2017 OW SOL 672 24.521 14.871 4.910 1.00 0.00 O +ATOM 2018 HW1 SOL 672 24.941 14.291 4.210 1.00 0.00 H +ATOM 2019 HW2 SOL 672 24.081 15.661 4.470 1.00 0.00 H +ATOM 2020 OW SOL 673 21.171 13.481 2.900 1.00 0.00 O +ATOM 2021 HW1 SOL 673 20.211 13.491 2.630 1.00 0.00 H +ATOM 2022 HW2 SOL 673 21.291 14.011 3.740 1.00 0.00 H +ATOM 2023 OW SOL 674 19.671 10.131 17.261 1.00 0.00 O +ATOM 2024 HW1 SOL 674 18.901 9.801 17.801 1.00 0.00 H +ATOM 2025 HW2 SOL 674 20.521 9.831 17.681 1.00 0.00 H +ATOM 2026 OW SOL 675 25.341 2.030 14.891 1.00 0.00 O +ATOM 2027 HW1 SOL 675 26.241 1.870 14.491 1.00 0.00 H +ATOM 2028 HW2 SOL 675 25.421 2.080 15.881 1.00 0.00 H +ATOM 2029 OW SOL 676 19.341 1.660 3.180 1.00 0.00 O +ATOM 2030 HW1 SOL 676 19.171 2.490 2.640 1.00 0.00 H +ATOM 2031 HW2 SOL 676 20.241 1.290 2.960 1.00 0.00 H +ATOM 2032 OW SOL 677 30.451 13.351 1.190 1.00 0.00 O +ATOM 2033 HW1 SOL 677 29.461 13.241 1.210 1.00 0.00 H +ATOM 2034 HW2 SOL 677 30.791 13.501 2.120 1.00 0.00 H +ATOM 2035 OW SOL 678 24.751 8.420 14.311 1.00 0.00 O +ATOM 2036 HW1 SOL 678 25.311 9.230 14.141 1.00 0.00 H +ATOM 2037 HW2 SOL 678 25.341 7.620 14.341 1.00 0.00 H +ATOM 2038 OW SOL 679 25.781 5.650 17.081 1.00 0.00 O +ATOM 2039 HW1 SOL 679 25.971 6.300 17.821 1.00 0.00 H +ATOM 2040 HW2 SOL 679 26.381 4.850 17.171 1.00 0.00 H +ATOM 2041 OW SOL 680 22.521 17.411 15.601 1.00 0.00 O +ATOM 2042 HW1 SOL 680 21.611 17.821 15.581 1.00 0.00 H +ATOM 2043 HW2 SOL 680 22.451 16.471 15.921 1.00 0.00 H +ATOM 2044 OW SOL 681 30.871 3.250 4.490 1.00 0.00 O +ATOM 2045 HW1 SOL 681 31.521 2.510 4.380 1.00 0.00 H +ATOM 2046 HW2 SOL 681 31.071 3.750 5.330 1.00 0.00 H +ATOM 2047 OW SOL 682 24.561 7.450 6.520 1.00 0.00 O +ATOM 2048 HW1 SOL 682 25.061 8.300 6.330 1.00 0.00 H +ATOM 2049 HW2 SOL 682 23.681 7.470 6.040 1.00 0.00 H +ATOM 2050 OW SOL 683 27.211 13.741 0.160 1.00 0.00 O +ATOM 2051 HW1 SOL 683 26.751 13.891 1.040 1.00 0.00 H +ATOM 2052 HW2 SOL 683 27.651 14.591 -0.140 1.00 0.00 H +ATOM 2053 OW SOL 684 25.231 17.901 9.531 1.00 0.00 O +ATOM 2054 HW1 SOL 684 24.771 18.781 9.401 1.00 0.00 H +ATOM 2055 HW2 SOL 684 26.221 18.021 9.461 1.00 0.00 H +ATOM 2056 OW SOL 685 1.471 18.511 17.201 1.00 0.00 O +ATOM 2057 HW1 SOL 685 0.511 18.401 16.931 1.00 0.00 H +ATOM 2058 HW2 SOL 685 2.031 17.841 16.721 1.00 0.00 H +ATOM 2059 OW SOL 686 27.211 9.561 8.610 1.00 0.00 O +ATOM 2060 HW1 SOL 686 27.751 8.871 9.090 1.00 0.00 H +ATOM 2061 HW2 SOL 686 26.891 10.251 9.270 1.00 0.00 H +ATOM 2062 OW SOL 687 29.451 9.841 0.870 1.00 0.00 O +ATOM 2063 HW1 SOL 687 29.221 10.371 0.050 1.00 0.00 H +ATOM 2064 HW2 SOL 687 30.261 9.281 0.680 1.00 0.00 H +ATOM 2065 OW SOL 688 20.831 13.141 18.441 1.00 0.00 O +ATOM 2066 HW1 SOL 688 20.181 12.411 18.231 1.00 0.00 H +ATOM 2067 HW2 SOL 688 20.871 13.281 19.421 1.00 0.00 H +ATOM 2068 OW SOL 689 19.411 12.401 6.530 1.00 0.00 O +ATOM 2069 HW1 SOL 689 19.401 11.931 7.410 1.00 0.00 H +ATOM 2070 HW2 SOL 689 20.231 12.121 6.020 1.00 0.00 H +ATOM 2071 OW SOL 690 25.341 13.911 16.241 1.00 0.00 O +ATOM 2072 HW1 SOL 690 24.561 13.411 16.621 1.00 0.00 H +ATOM 2073 HW2 SOL 690 25.311 14.861 16.551 1.00 0.00 H +ATOM 2074 OW SOL 691 22.901 4.240 5.200 1.00 0.00 O +ATOM 2075 HW1 SOL 691 23.201 3.520 4.580 1.00 0.00 H +ATOM 2076 HW2 SOL 691 22.511 3.840 6.030 1.00 0.00 H +ATOM 2077 OW SOL 692 21.791 5.470 12.801 1.00 0.00 O +ATOM 2078 HW1 SOL 692 22.171 4.880 13.521 1.00 0.00 H +ATOM 2079 HW2 SOL 692 22.191 5.210 11.921 1.00 0.00 H +ATOM 2080 OW SOL 693 26.741 15.861 6.870 1.00 0.00 O +ATOM 2081 HW1 SOL 693 27.061 15.961 5.930 1.00 0.00 H +ATOM 2082 HW2 SOL 693 25.951 15.241 6.890 1.00 0.00 H +ATOM 2083 OW SOL 694 1.631 2.140 11.121 1.00 0.00 O +ATOM 2084 HW1 SOL 694 2.151 1.490 11.671 1.00 0.00 H +ATOM 2085 HW2 SOL 694 1.141 2.770 11.731 1.00 0.00 H +ATOM 2086 OW SOL 695 28.631 0.340 11.541 1.00 0.00 O +ATOM 2087 HW1 SOL 695 28.001 -0.380 11.231 1.00 0.00 H +ATOM 2088 HW2 SOL 695 29.561 -0.020 11.541 1.00 0.00 H +ATOM 2089 OW SOL 696 26.321 13.301 3.010 1.00 0.00 O +ATOM 2090 HW1 SOL 696 25.861 12.431 3.180 1.00 0.00 H +ATOM 2091 HW2 SOL 696 27.231 13.271 3.420 1.00 0.00 H +ATOM 2092 OW SOL 697 24.801 15.671 12.841 1.00 0.00 O +ATOM 2093 HW1 SOL 697 24.751 16.491 13.411 1.00 0.00 H +ATOM 2094 HW2 SOL 697 25.691 15.641 12.391 1.00 0.00 H +ATOM 2095 OW SOL 698 0.391 4.530 6.910 1.00 0.00 O +ATOM 2096 HW1 SOL 698 -0.199 5.330 6.950 1.00 0.00 H +ATOM 2097 HW2 SOL 698 0.541 4.180 7.840 1.00 0.00 H +ATOM 2098 OW SOL 699 19.011 10.771 3.000 1.00 0.00 O +ATOM 2099 HW1 SOL 699 20.001 10.661 2.910 1.00 0.00 H +ATOM 2100 HW2 SOL 699 18.611 9.911 3.320 1.00 0.00 H +ATOM 2101 OW SOL 700 27.371 16.461 3.370 1.00 0.00 O +ATOM 2102 HW1 SOL 700 26.601 16.111 2.830 1.00 0.00 H +ATOM 2103 HW2 SOL 700 27.051 17.171 3.990 1.00 0.00 H +ATOM 2104 OW SOL 701 20.921 6.280 19.751 1.00 0.00 O +ATOM 2105 HW1 SOL 701 19.991 6.260 20.121 1.00 0.00 H +ATOM 2106 HW2 SOL 701 20.931 5.890 18.831 1.00 0.00 H +ATOM 2107 OW SOL 702 20.871 2.750 28.581 1.00 0.00 O +ATOM 2108 HW1 SOL 702 21.221 2.580 29.501 1.00 0.00 H +ATOM 2109 HW2 SOL 702 19.991 2.300 28.461 1.00 0.00 H +ATOM 2110 OW SOL 703 18.811 3.680 25.091 1.00 0.00 O +ATOM 2111 HW1 SOL 703 17.991 4.110 25.481 1.00 0.00 H +ATOM 2112 HW2 SOL 703 18.531 2.950 24.461 1.00 0.00 H +ATOM 2113 OW SOL 704 24.311 12.751 30.271 1.00 0.00 O +ATOM 2114 HW1 SOL 704 23.381 12.681 29.901 1.00 0.00 H +ATOM 2115 HW2 SOL 704 24.421 13.641 30.711 1.00 0.00 H +ATOM 2116 OW SOL 705 29.971 7.030 25.791 1.00 0.00 O +ATOM 2117 HW1 SOL 705 30.541 7.810 25.541 1.00 0.00 H +ATOM 2118 HW2 SOL 705 29.371 7.290 26.551 1.00 0.00 H +ATOM 2119 OW SOL 706 26.301 11.441 28.851 1.00 0.00 O +ATOM 2120 HW1 SOL 706 25.521 11.611 29.451 1.00 0.00 H +ATOM 2121 HW2 SOL 706 26.641 12.311 28.491 1.00 0.00 H +ATOM 2122 OW SOL 707 25.471 10.121 25.271 1.00 0.00 O +ATOM 2123 HW1 SOL 707 26.161 9.961 25.971 1.00 0.00 H +ATOM 2124 HW2 SOL 707 24.741 10.691 25.651 1.00 0.00 H +ATOM 2125 OW SOL 708 21.971 14.351 29.231 1.00 0.00 O +ATOM 2126 HW1 SOL 708 21.191 14.041 28.701 1.00 0.00 H +ATOM 2127 HW2 SOL 708 22.551 14.931 28.661 1.00 0.00 H +ATOM 2128 OW SOL 709 1.991 15.051 0.781 1.00 0.00 O +ATOM 2129 HW1 SOL 709 2.231 15.991 1.041 1.00 0.00 H +ATOM 2130 HW2 SOL 709 1.831 14.511 1.601 1.00 0.00 H +ATOM 2131 OW SOL 710 20.931 17.131 23.451 1.00 0.00 O +ATOM 2132 HW1 SOL 710 21.271 17.901 23.991 1.00 0.00 H +ATOM 2133 HW2 SOL 710 21.371 17.131 22.551 1.00 0.00 H +ATOM 2134 OW SOL 711 20.921 14.341 24.001 1.00 0.00 O +ATOM 2135 HW1 SOL 711 20.661 15.301 24.001 1.00 0.00 H +ATOM 2136 HW2 SOL 711 20.211 13.801 24.451 1.00 0.00 H +ATOM 2137 OW SOL 712 21.021 10.911 27.481 1.00 0.00 O +ATOM 2138 HW1 SOL 712 21.161 10.071 28.001 1.00 0.00 H +ATOM 2139 HW2 SOL 712 20.471 11.551 28.031 1.00 0.00 H +ATOM 2140 OW SOL 713 24.681 9.641 19.851 1.00 0.00 O +ATOM 2141 HW1 SOL 713 24.751 10.481 19.311 1.00 0.00 H +ATOM 2142 HW2 SOL 713 25.141 9.771 20.731 1.00 0.00 H +ATOM 2143 OW SOL 714 19.841 6.430 24.251 1.00 0.00 O +ATOM 2144 HW1 SOL 714 19.391 5.550 24.421 1.00 0.00 H +ATOM 2145 HW2 SOL 714 19.831 6.970 25.091 1.00 0.00 H +ATOM 2146 OW SOL 715 18.891 15.961 19.791 1.00 0.00 O +ATOM 2147 HW1 SOL 715 18.701 15.001 20.001 1.00 0.00 H +ATOM 2148 HW2 SOL 715 18.561 16.541 20.541 1.00 0.00 H +ATOM 2149 OW SOL 716 24.751 13.651 25.881 1.00 0.00 O +ATOM 2150 HW1 SOL 716 24.261 12.781 25.971 1.00 0.00 H +ATOM 2151 HW2 SOL 716 24.521 14.081 25.011 1.00 0.00 H +ATOM 2152 OW SOL 717 26.711 0.040 23.641 1.00 0.00 O +ATOM 2153 HW1 SOL 717 27.111 0.950 23.551 1.00 0.00 H +ATOM 2154 HW2 SOL 717 25.711 0.120 23.701 1.00 0.00 H +ATOM 2155 OW SOL 718 20.591 9.761 0.031 1.00 0.00 O +ATOM 2156 HW1 SOL 718 21.481 9.311 -0.109 1.00 0.00 H +ATOM 2157 HW2 SOL 718 19.861 9.111 -0.159 1.00 0.00 H +ATOM 2158 OW SOL 719 2.051 14.171 28.151 1.00 0.00 O +ATOM 2159 HW1 SOL 719 1.461 14.231 28.951 1.00 0.00 H +ATOM 2160 HW2 SOL 719 1.901 13.291 27.691 1.00 0.00 H +ATOM 2161 OW SOL 720 24.601 7.290 21.321 1.00 0.00 O +ATOM 2162 HW1 SOL 720 24.841 7.980 20.641 1.00 0.00 H +ATOM 2163 HW2 SOL 720 23.821 7.620 21.861 1.00 0.00 H +ATOM 2164 OW SOL 721 0.201 3.450 28.061 1.00 0.00 O +ATOM 2165 HW1 SOL 721 -0.659 2.950 27.931 1.00 0.00 H +ATOM 2166 HW2 SOL 721 0.821 2.910 28.621 1.00 0.00 H +ATOM 2167 OW SOL 722 29.031 7.010 22.911 1.00 0.00 O +ATOM 2168 HW1 SOL 722 29.291 6.970 23.871 1.00 0.00 H +ATOM 2169 HW2 SOL 722 28.181 6.500 22.771 1.00 0.00 H +ATOM 2170 OW SOL 723 19.381 8.110 26.511 1.00 0.00 O +ATOM 2171 HW1 SOL 723 20.371 7.990 26.601 1.00 0.00 H +ATOM 2172 HW2 SOL 723 19.141 9.060 26.721 1.00 0.00 H +ATOM 2173 OW SOL 724 27.271 3.480 20.571 1.00 0.00 O +ATOM 2174 HW1 SOL 724 27.861 4.110 20.081 1.00 0.00 H +ATOM 2175 HW2 SOL 724 27.461 2.540 20.281 1.00 0.00 H +ATOM 2176 OW SOL 725 24.121 1.960 27.471 1.00 0.00 O +ATOM 2177 HW1 SOL 725 24.071 1.910 28.471 1.00 0.00 H +ATOM 2178 HW2 SOL 725 24.141 2.920 27.181 1.00 0.00 H +ATOM 2179 OW SOL 726 28.701 14.561 23.391 1.00 0.00 O +ATOM 2180 HW1 SOL 726 28.241 15.281 22.871 1.00 0.00 H +ATOM 2181 HW2 SOL 726 28.661 14.761 24.371 1.00 0.00 H +ATOM 2182 OW SOL 727 22.131 18.011 27.151 1.00 0.00 O +ATOM 2183 HW1 SOL 727 22.631 17.151 27.211 1.00 0.00 H +ATOM 2184 HW2 SOL 727 22.781 18.781 27.121 1.00 0.00 H +ATOM 2185 OW SOL 728 21.831 9.431 21.041 1.00 0.00 O +ATOM 2186 HW1 SOL 728 22.651 9.821 20.621 1.00 0.00 H +ATOM 2187 HW2 SOL 728 21.561 8.611 20.551 1.00 0.00 H +ATOM 2188 OW SOL 729 29.731 17.761 20.991 1.00 0.00 O +ATOM 2189 HW1 SOL 729 29.131 17.141 21.491 1.00 0.00 H +ATOM 2190 HW2 SOL 729 30.041 17.321 20.141 1.00 0.00 H +ATOM 2191 OW SOL 730 23.261 17.431 21.851 1.00 0.00 O +ATOM 2192 HW1 SOL 730 23.591 17.821 22.711 1.00 0.00 H +ATOM 2193 HW2 SOL 730 24.021 17.361 21.201 1.00 0.00 H +ATOM 2194 OW SOL 731 21.111 17.851 31.031 1.00 0.00 O +ATOM 2195 HW1 SOL 731 21.681 17.201 31.531 1.00 0.00 H +ATOM 2196 HW2 SOL 731 20.951 17.521 30.101 1.00 0.00 H +ATOM 2197 OW SOL 732 28.021 16.981 27.661 1.00 0.00 O +ATOM 2198 HW1 SOL 732 28.821 16.411 27.871 1.00 0.00 H +ATOM 2199 HW2 SOL 732 27.531 16.581 26.891 1.00 0.00 H +ATOM 2200 OW SOL 733 22.441 7.000 23.421 1.00 0.00 O +ATOM 2201 HW1 SOL 733 22.891 6.100 23.391 1.00 0.00 H +ATOM 2202 HW2 SOL 733 21.501 6.890 23.751 1.00 0.00 H +ATOM 2203 OW SOL 734 24.761 1.220 19.791 1.00 0.00 O +ATOM 2204 HW1 SOL 734 25.741 1.000 19.861 1.00 0.00 H +ATOM 2205 HW2 SOL 734 24.451 1.050 18.861 1.00 0.00 H +ATOM 2206 OW SOL 735 0.901 5.900 1.721 1.00 0.00 O +ATOM 2207 HW1 SOL 735 1.181 5.470 2.571 1.00 0.00 H +ATOM 2208 HW2 SOL 735 1.151 6.860 1.731 1.00 0.00 H +ATOM 2209 OW SOL 736 26.651 14.021 27.861 1.00 0.00 O +ATOM 2210 HW1 SOL 736 27.551 14.161 27.441 1.00 0.00 H +ATOM 2211 HW2 SOL 736 25.941 14.041 27.151 1.00 0.00 H +ATOM 2212 OW SOL 737 27.841 5.030 27.611 1.00 0.00 O +ATOM 2213 HW1 SOL 737 27.591 4.940 26.651 1.00 0.00 H +ATOM 2214 HW2 SOL 737 28.321 4.210 27.921 1.00 0.00 H +ATOM 2215 OW SOL 738 24.011 0.640 23.741 1.00 0.00 O +ATOM 2216 HW1 SOL 738 23.201 0.650 24.321 1.00 0.00 H +ATOM 2217 HW2 SOL 738 24.041 1.470 23.191 1.00 0.00 H +ATOM 2218 OW SOL 739 1.731 11.881 19.031 1.00 0.00 O +ATOM 2219 HW1 SOL 739 2.051 11.121 19.601 1.00 0.00 H +ATOM 2220 HW2 SOL 739 0.811 12.151 19.331 1.00 0.00 H +ATOM 2221 OW SOL 740 21.591 0.350 20.331 1.00 0.00 O +ATOM 2222 HW1 SOL 740 22.081 1.190 20.121 1.00 0.00 H +ATOM 2223 HW2 SOL 740 22.211 -0.300 20.781 1.00 0.00 H +ATOM 2224 OW SOL 741 27.971 2.360 23.421 1.00 0.00 O +ATOM 2225 HW1 SOL 741 27.491 2.770 22.641 1.00 0.00 H +ATOM 2226 HW2 SOL 741 28.961 2.340 23.231 1.00 0.00 H +ATOM 2227 OW SOL 742 30.891 15.701 26.551 1.00 0.00 O +ATOM 2228 HW1 SOL 742 31.101 16.441 25.901 1.00 0.00 H +ATOM 2229 HW2 SOL 742 31.571 15.701 27.281 1.00 0.00 H +ATOM 2230 OW SOL 743 23.211 11.521 26.031 1.00 0.00 O +ATOM 2231 HW1 SOL 743 22.501 11.251 26.681 1.00 0.00 H +ATOM 2232 HW2 SOL 743 22.951 11.241 25.101 1.00 0.00 H +ATOM 2233 OW SOL 744 0.101 17.971 24.531 1.00 0.00 O +ATOM 2234 HW1 SOL 744 0.541 18.611 23.891 1.00 0.00 H +ATOM 2235 HW2 SOL 744 -0.399 18.491 25.231 1.00 0.00 H +ATOM 2236 OW SOL 745 28.941 5.490 18.781 1.00 0.00 O +ATOM 2237 HW1 SOL 745 28.531 6.310 18.391 1.00 0.00 H +ATOM 2238 HW2 SOL 745 29.581 5.750 19.511 1.00 0.00 H +ATOM 2239 OW SOL 746 27.281 4.540 25.041 1.00 0.00 O +ATOM 2240 HW1 SOL 746 26.961 5.260 24.421 1.00 0.00 H +ATOM 2241 HW2 SOL 746 27.521 3.730 24.511 1.00 0.00 H +ATOM 2242 OW SOL 747 28.791 0.390 26.151 1.00 0.00 O +ATOM 2243 HW1 SOL 747 28.071 0.440 25.461 1.00 0.00 H +ATOM 2244 HW2 SOL 747 28.551 -0.300 26.841 1.00 0.00 H +ATOM 2245 OW SOL 748 23.501 13.851 20.361 1.00 0.00 O +ATOM 2246 HW1 SOL 748 22.631 13.701 20.831 1.00 0.00 H +ATOM 2247 HW2 SOL 748 23.331 14.111 19.411 1.00 0.00 H +ATOM 2248 OW SOL 749 1.291 5.750 19.401 1.00 0.00 O +ATOM 2249 HW1 SOL 749 0.751 5.540 20.211 1.00 0.00 H +ATOM 2250 HW2 SOL 749 2.201 5.340 19.491 1.00 0.00 H +ATOM 2251 OW SOL 750 23.891 2.560 21.901 1.00 0.00 O +ATOM 2252 HW1 SOL 750 24.161 1.970 21.151 1.00 0.00 H +ATOM 2253 HW2 SOL 750 23.891 3.510 21.591 1.00 0.00 H +ATOM 2254 OW SOL 751 29.731 11.951 29.621 1.00 0.00 O +ATOM 2255 HW1 SOL 751 29.331 12.391 30.431 1.00 0.00 H +ATOM 2256 HW2 SOL 751 29.321 12.321 28.791 1.00 0.00 H +ATOM 2257 OW SOL 752 25.671 10.501 22.301 1.00 0.00 O +ATOM 2258 HW1 SOL 752 25.531 10.571 23.291 1.00 0.00 H +ATOM 2259 HW2 SOL 752 26.511 9.991 22.121 1.00 0.00 H +ATOM 2260 OW SOL 753 22.721 8.130 31.131 1.00 0.00 O +ATOM 2261 HW1 SOL 753 23.581 8.250 31.631 1.00 0.00 H +ATOM 2262 HW2 SOL 753 22.301 7.260 31.401 1.00 0.00 H +ATOM 2263 OW SOL 754 0.131 3.860 0.011 1.00 0.00 O +ATOM 2264 HW1 SOL 754 0.341 4.600 0.651 1.00 0.00 H +ATOM 2265 HW2 SOL 754 -0.759 4.030 -0.419 1.00 0.00 H +ATOM 2266 OW SOL 755 22.291 11.001 23.631 1.00 0.00 O +ATOM 2267 HW1 SOL 755 22.221 11.831 23.071 1.00 0.00 H +ATOM 2268 HW2 SOL 755 22.331 10.201 23.031 1.00 0.00 H +ATOM 2269 OW SOL 756 24.281 5.370 27.271 1.00 0.00 O +ATOM 2270 HW1 SOL 756 24.401 6.030 26.531 1.00 0.00 H +ATOM 2271 HW2 SOL 756 24.741 5.710 28.101 1.00 0.00 H +ATOM 2272 OW SOL 757 31.141 13.481 22.501 1.00 0.00 O +ATOM 2273 HW1 SOL 757 31.641 14.251 22.901 1.00 0.00 H +ATOM 2274 HW2 SOL 757 30.191 13.501 22.821 1.00 0.00 H +ATOM 2275 OW SOL 758 0.111 14.451 30.041 1.00 0.00 O +ATOM 2276 HW1 SOL 758 0.581 14.581 30.911 1.00 0.00 H +ATOM 2277 HW2 SOL 758 -0.549 13.711 30.131 1.00 0.00 H +ATOM 2278 OW SOL 759 24.351 8.700 28.911 1.00 0.00 O +ATOM 2279 HW1 SOL 759 24.791 9.590 28.821 1.00 0.00 H +ATOM 2280 HW2 SOL 759 23.721 8.700 29.681 1.00 0.00 H +ATOM 2281 OW SOL 760 0.991 8.620 29.071 1.00 0.00 O +ATOM 2282 HW1 SOL 760 0.241 8.620 28.411 1.00 0.00 H +ATOM 2283 HW2 SOL 760 1.361 7.700 29.161 1.00 0.00 H +ATOM 2284 OW SOL 761 30.711 5.250 21.371 1.00 0.00 O +ATOM 2285 HW1 SOL 761 30.841 4.410 21.911 1.00 0.00 H +ATOM 2286 HW2 SOL 761 30.421 5.990 21.971 1.00 0.00 H +ATOM 2287 OW SOL 762 21.691 2.130 30.931 1.00 0.00 O +ATOM 2288 HW1 SOL 762 21.461 2.500 31.831 1.00 0.00 H +ATOM 2289 HW2 SOL 762 21.391 1.180 30.871 1.00 0.00 H +ATOM 2290 OW SOL 763 25.941 6.340 29.261 1.00 0.00 O +ATOM 2291 HW1 SOL 763 26.531 6.080 28.501 1.00 0.00 H +ATOM 2292 HW2 SOL 763 25.661 7.300 29.151 1.00 0.00 H +ATOM 2293 OW SOL 764 21.691 0.630 24.801 1.00 0.00 O +ATOM 2294 HW1 SOL 764 21.581 1.570 25.131 1.00 0.00 H +ATOM 2295 HW2 SOL 764 21.641 0.000 25.571 1.00 0.00 H +ATOM 2296 OW SOL 765 28.851 7.660 28.281 1.00 0.00 O +ATOM 2297 HW1 SOL 765 29.001 7.870 29.241 1.00 0.00 H +ATOM 2298 HW2 SOL 765 28.551 6.710 28.191 1.00 0.00 H +ATOM 2299 OW SOL 766 0.421 8.380 19.041 1.00 0.00 O +ATOM 2300 HW1 SOL 766 0.761 7.450 19.191 1.00 0.00 H +ATOM 2301 HW2 SOL 766 0.601 8.650 18.091 1.00 0.00 H +ATOM 2302 OW SOL 767 29.301 13.331 27.111 1.00 0.00 O +ATOM 2303 HW1 SOL 767 29.371 12.491 26.561 1.00 0.00 H +ATOM 2304 HW2 SOL 767 29.921 14.021 26.751 1.00 0.00 H +ATOM 2305 OW SOL 768 21.811 8.100 28.111 1.00 0.00 O +ATOM 2306 HW1 SOL 768 22.741 8.460 28.161 1.00 0.00 H +ATOM 2307 HW2 SOL 768 21.751 7.250 28.631 1.00 0.00 H +ATOM 2308 OW SOL 769 22.011 5.090 28.681 1.00 0.00 O +ATOM 2309 HW1 SOL 769 21.491 4.260 28.511 1.00 0.00 H +ATOM 2310 HW2 SOL 769 22.781 5.140 28.041 1.00 0.00 H +ATOM 2311 OW SOL 770 18.701 13.261 20.621 1.00 0.00 O +ATOM 2312 HW1 SOL 770 17.771 13.471 20.311 1.00 0.00 H +ATOM 2313 HW2 SOL 770 18.801 12.271 20.751 1.00 0.00 H +ATOM 2314 OW SOL 771 19.501 18.011 27.891 1.00 0.00 O +ATOM 2315 HW1 SOL 771 19.081 17.151 27.621 1.00 0.00 H +ATOM 2316 HW2 SOL 771 20.441 18.041 27.551 1.00 0.00 H +ATOM 2317 OW SOL 772 23.661 15.681 27.721 1.00 0.00 O +ATOM 2318 HW1 SOL 772 24.321 16.421 27.811 1.00 0.00 H +ATOM 2319 HW2 SOL 772 24.101 14.891 27.301 1.00 0.00 H +ATOM 2320 OW SOL 773 28.641 7.960 31.001 1.00 0.00 O +ATOM 2321 HW1 SOL 773 29.051 7.640 31.861 1.00 0.00 H +ATOM 2322 HW2 SOL 773 27.681 7.690 30.971 1.00 0.00 H +ATOM 2323 OW SOL 774 19.021 5.440 29.761 1.00 0.00 O +ATOM 2324 HW1 SOL 774 19.871 5.110 29.351 1.00 0.00 H +ATOM 2325 HW2 SOL 774 19.151 5.590 30.741 1.00 0.00 H +ATOM 2326 OW SOL 775 26.771 5.720 21.871 1.00 0.00 O +ATOM 2327 HW1 SOL 775 26.841 4.830 21.411 1.00 0.00 H +ATOM 2328 HW2 SOL 775 25.831 6.060 21.791 1.00 0.00 H +ATOM 2329 OW SOL 776 25.331 4.640 0.081 1.00 0.00 O +ATOM 2330 HW1 SOL 776 24.991 3.750 -0.219 1.00 0.00 H +ATOM 2331 HW2 SOL 776 25.591 5.180 -0.719 1.00 0.00 H +ATOM 2332 OW SOL 777 23.351 5.000 20.531 1.00 0.00 O +ATOM 2333 HW1 SOL 777 23.961 5.800 20.571 1.00 0.00 H +ATOM 2334 HW2 SOL 777 22.401 5.310 20.601 1.00 0.00 H +ATOM 2335 OW SOL 778 19.451 12.581 28.841 1.00 0.00 O +ATOM 2336 HW1 SOL 778 19.401 12.571 29.841 1.00 0.00 H +ATOM 2337 HW2 SOL 778 18.621 12.171 28.461 1.00 0.00 H +ATOM 2338 OW SOL 779 1.271 15.731 23.391 1.00 0.00 O +ATOM 2339 HW1 SOL 779 1.941 15.851 22.651 1.00 0.00 H +ATOM 2340 HW2 SOL 779 0.871 16.621 23.621 1.00 0.00 H +ATOM 2341 OW SOL 780 0.191 9.270 25.341 1.00 0.00 O +ATOM 2342 HW1 SOL 780 0.791 8.460 25.361 1.00 0.00 H +ATOM 2343 HW2 SOL 780 0.591 9.960 24.741 1.00 0.00 H +ATOM 2344 OW SOL 781 25.341 16.161 20.161 1.00 0.00 O +ATOM 2345 HW1 SOL 781 25.431 16.261 19.171 1.00 0.00 H +ATOM 2346 HW2 SOL 781 24.941 15.271 20.371 1.00 0.00 H +ATOM 2347 OW SOL 782 21.251 3.260 25.821 1.00 0.00 O +ATOM 2348 HW1 SOL 782 20.461 3.770 25.481 1.00 0.00 H +ATOM 2349 HW2 SOL 782 21.161 3.110 26.801 1.00 0.00 H +ATOM 2350 OW SOL 783 30.561 16.121 18.931 1.00 0.00 O +ATOM 2351 HW1 SOL 783 30.621 15.191 19.301 1.00 0.00 H +ATOM 2352 HW2 SOL 783 29.971 16.121 18.131 1.00 0.00 H +ATOM 2353 OW SOL 784 26.841 10.021 1.111 1.00 0.00 O +ATOM 2354 HW1 SOL 784 27.241 10.011 0.191 1.00 0.00 H +ATOM 2355 HW2 SOL 784 26.941 10.941 1.511 1.00 0.00 H +ATOM 2356 OW SOL 785 27.781 9.100 21.531 1.00 0.00 O +ATOM 2357 HW1 SOL 785 28.411 9.480 20.851 1.00 0.00 H +ATOM 2358 HW2 SOL 785 28.181 8.270 21.921 1.00 0.00 H +ATOM 2359 OW SOL 786 29.011 10.981 25.581 1.00 0.00 O +ATOM 2360 HW1 SOL 786 28.311 10.511 26.121 1.00 0.00 H +ATOM 2361 HW2 SOL 786 29.601 10.301 25.151 1.00 0.00 H +ATOM 2362 OW SOL 787 28.761 2.360 28.331 1.00 0.00 O +ATOM 2363 HW1 SOL 787 28.681 2.000 27.401 1.00 0.00 H +ATOM 2364 HW2 SOL 787 28.741 1.600 28.981 1.00 0.00 H +ATOM 2365 OW SOL 788 24.521 14.871 23.531 1.00 0.00 O +ATOM 2366 HW1 SOL 788 24.941 14.291 22.831 1.00 0.00 H +ATOM 2367 HW2 SOL 788 24.081 15.661 23.091 1.00 0.00 H +ATOM 2368 OW SOL 789 21.171 13.481 21.521 1.00 0.00 O +ATOM 2369 HW1 SOL 789 20.211 13.491 21.251 1.00 0.00 H +ATOM 2370 HW2 SOL 789 21.291 14.011 22.361 1.00 0.00 H +ATOM 2371 OW SOL 790 19.371 3.450 18.951 1.00 0.00 O +ATOM 2372 HW1 SOL 790 18.451 3.170 18.661 1.00 0.00 H +ATOM 2373 HW2 SOL 790 19.681 4.220 18.391 1.00 0.00 H +ATOM 2374 OW SOL 791 19.341 1.660 21.801 1.00 0.00 O +ATOM 2375 HW1 SOL 791 19.171 2.490 21.261 1.00 0.00 H +ATOM 2376 HW2 SOL 791 20.241 1.290 21.581 1.00 0.00 H +ATOM 2377 OW SOL 792 30.451 13.351 19.811 1.00 0.00 O +ATOM 2378 HW1 SOL 792 29.461 13.241 19.831 1.00 0.00 H +ATOM 2379 HW2 SOL 792 30.791 13.501 20.741 1.00 0.00 H +ATOM 2380 OW SOL 793 30.871 3.250 23.111 1.00 0.00 O +ATOM 2381 HW1 SOL 793 31.521 2.510 23.001 1.00 0.00 H +ATOM 2382 HW2 SOL 793 31.071 3.750 23.951 1.00 0.00 H +ATOM 2383 OW SOL 794 24.561 7.450 25.141 1.00 0.00 O +ATOM 2384 HW1 SOL 794 25.061 8.300 24.951 1.00 0.00 H +ATOM 2385 HW2 SOL 794 23.681 7.470 24.661 1.00 0.00 H +ATOM 2386 OW SOL 795 27.211 13.741 18.781 1.00 0.00 O +ATOM 2387 HW1 SOL 795 26.751 13.891 19.661 1.00 0.00 H +ATOM 2388 HW2 SOL 795 27.651 14.591 18.481 1.00 0.00 H +ATOM 2389 OW SOL 796 25.231 17.901 28.151 1.00 0.00 O +ATOM 2390 HW1 SOL 796 24.771 18.781 28.021 1.00 0.00 H +ATOM 2391 HW2 SOL 796 26.221 18.021 28.081 1.00 0.00 H +ATOM 2392 OW SOL 797 27.211 9.561 27.231 1.00 0.00 O +ATOM 2393 HW1 SOL 797 27.751 8.871 27.711 1.00 0.00 H +ATOM 2394 HW2 SOL 797 26.891 10.251 27.891 1.00 0.00 H +ATOM 2395 OW SOL 798 29.451 9.841 19.491 1.00 0.00 O +ATOM 2396 HW1 SOL 798 29.221 10.371 18.671 1.00 0.00 H +ATOM 2397 HW2 SOL 798 30.261 9.281 19.301 1.00 0.00 H +ATOM 2398 OW SOL 799 19.411 12.401 25.151 1.00 0.00 O +ATOM 2399 HW1 SOL 799 19.401 11.931 26.031 1.00 0.00 H +ATOM 2400 HW2 SOL 799 20.231 12.121 24.641 1.00 0.00 H +ATOM 2401 OW SOL 800 22.901 4.240 23.821 1.00 0.00 O +ATOM 2402 HW1 SOL 800 23.201 3.520 23.201 1.00 0.00 H +ATOM 2403 HW2 SOL 800 22.511 3.840 24.651 1.00 0.00 H +ATOM 2404 OW SOL 801 26.741 15.861 25.491 1.00 0.00 O +ATOM 2405 HW1 SOL 801 27.061 15.961 24.551 1.00 0.00 H +ATOM 2406 HW2 SOL 801 25.951 15.241 25.511 1.00 0.00 H +ATOM 2407 OW SOL 802 1.631 2.140 29.741 1.00 0.00 O +ATOM 2408 HW1 SOL 802 2.151 1.490 30.291 1.00 0.00 H +ATOM 2409 HW2 SOL 802 1.141 2.770 30.351 1.00 0.00 H +ATOM 2410 OW SOL 803 28.631 0.340 30.161 1.00 0.00 O +ATOM 2411 HW1 SOL 803 28.001 -0.380 29.851 1.00 0.00 H +ATOM 2412 HW2 SOL 803 29.561 -0.020 30.161 1.00 0.00 H +ATOM 2413 OW SOL 804 26.321 13.301 21.631 1.00 0.00 O +ATOM 2414 HW1 SOL 804 25.861 12.431 21.801 1.00 0.00 H +ATOM 2415 HW2 SOL 804 27.231 13.271 22.041 1.00 0.00 H +ATOM 2416 OW SOL 805 0.911 0.520 20.301 1.00 0.00 O +ATOM 2417 HW1 SOL 805 1.261 0.110 19.461 1.00 0.00 H +ATOM 2418 HW2 SOL 805 0.011 0.140 20.501 1.00 0.00 H +ATOM 2419 OW SOL 806 0.391 4.530 25.531 1.00 0.00 O +ATOM 2420 HW1 SOL 806 -0.199 5.330 25.571 1.00 0.00 H +ATOM 2421 HW2 SOL 806 0.541 4.180 26.461 1.00 0.00 H +ATOM 2422 OW SOL 807 19.011 10.771 21.621 1.00 0.00 O +ATOM 2423 HW1 SOL 807 20.001 10.661 21.531 1.00 0.00 H +ATOM 2424 HW2 SOL 807 18.611 9.911 21.941 1.00 0.00 H +ATOM 2425 OW SOL 808 27.371 16.461 21.991 1.00 0.00 O +ATOM 2426 HW1 SOL 808 26.601 16.111 21.451 1.00 0.00 H +ATOM 2427 HW2 SOL 808 27.051 17.171 22.611 1.00 0.00 H +ATOM 2428 OW SOL 809 20.921 24.901 1.130 1.00 0.00 O +ATOM 2429 HW1 SOL 809 19.991 24.881 1.500 1.00 0.00 H +ATOM 2430 HW2 SOL 809 20.931 24.511 0.210 1.00 0.00 H +ATOM 2431 OW SOL 810 20.871 21.371 9.961 1.00 0.00 O +ATOM 2432 HW1 SOL 810 21.221 21.201 10.881 1.00 0.00 H +ATOM 2433 HW2 SOL 810 19.991 20.921 9.841 1.00 0.00 H +ATOM 2434 OW SOL 811 18.811 22.301 6.470 1.00 0.00 O +ATOM 2435 HW1 SOL 811 17.991 22.731 6.860 1.00 0.00 H +ATOM 2436 HW2 SOL 811 18.531 21.571 5.840 1.00 0.00 H +ATOM 2437 OW SOL 812 29.971 25.651 7.170 1.00 0.00 O +ATOM 2438 HW1 SOL 812 30.541 26.431 6.920 1.00 0.00 H +ATOM 2439 HW2 SOL 812 29.371 25.911 7.930 1.00 0.00 H +ATOM 2440 OW SOL 813 26.301 30.061 10.231 1.00 0.00 O +ATOM 2441 HW1 SOL 813 25.521 30.231 10.831 1.00 0.00 H +ATOM 2442 HW2 SOL 813 26.641 30.931 9.871 1.00 0.00 H +ATOM 2443 OW SOL 814 27.121 26.601 18.231 1.00 0.00 O +ATOM 2444 HW1 SOL 814 27.081 27.361 18.881 1.00 0.00 H +ATOM 2445 HW2 SOL 814 27.341 26.961 17.321 1.00 0.00 H +ATOM 2446 OW SOL 815 25.471 28.741 6.650 1.00 0.00 O +ATOM 2447 HW1 SOL 815 26.161 28.581 7.350 1.00 0.00 H +ATOM 2448 HW2 SOL 815 24.741 29.311 7.030 1.00 0.00 H +ATOM 2449 OW SOL 816 23.001 22.541 14.991 1.00 0.00 O +ATOM 2450 HW1 SOL 816 23.821 21.981 15.081 1.00 0.00 H +ATOM 2451 HW2 SOL 816 22.191 21.961 15.031 1.00 0.00 H +ATOM 2452 OW SOL 817 21.021 29.531 8.860 1.00 0.00 O +ATOM 2453 HW1 SOL 817 21.161 28.691 9.380 1.00 0.00 H +ATOM 2454 HW2 SOL 817 20.471 30.171 9.410 1.00 0.00 H +ATOM 2455 OW SOL 818 24.681 28.261 1.230 1.00 0.00 O +ATOM 2456 HW1 SOL 818 24.751 29.101 0.690 1.00 0.00 H +ATOM 2457 HW2 SOL 818 25.141 28.391 2.110 1.00 0.00 H +ATOM 2458 OW SOL 819 19.841 25.051 5.630 1.00 0.00 O +ATOM 2459 HW1 SOL 819 19.391 24.171 5.800 1.00 0.00 H +ATOM 2460 HW2 SOL 819 19.831 25.591 6.470 1.00 0.00 H +ATOM 2461 OW SOL 820 19.751 25.991 15.971 1.00 0.00 O +ATOM 2462 HW1 SOL 820 20.631 25.861 16.421 1.00 0.00 H +ATOM 2463 HW2 SOL 820 19.621 26.961 15.751 1.00 0.00 H +ATOM 2464 OW SOL 821 24.751 1.041 7.260 1.00 0.00 O +ATOM 2465 HW1 SOL 821 24.261 0.171 7.350 1.00 0.00 H +ATOM 2466 HW2 SOL 821 24.521 1.471 6.390 1.00 0.00 H +ATOM 2467 OW SOL 822 26.711 18.661 5.020 1.00 0.00 O +ATOM 2468 HW1 SOL 822 27.111 19.571 4.930 1.00 0.00 H +ATOM 2469 HW2 SOL 822 25.711 18.741 5.080 1.00 0.00 H +ATOM 2470 OW SOL 823 20.591 28.381 12.641 1.00 0.00 O +ATOM 2471 HW1 SOL 823 21.481 27.931 12.501 1.00 0.00 H +ATOM 2472 HW2 SOL 823 19.861 27.731 12.451 1.00 0.00 H +ATOM 2473 OW SOL 824 21.791 21.131 18.011 1.00 0.00 O +ATOM 2474 HW1 SOL 824 22.501 21.841 18.071 1.00 0.00 H +ATOM 2475 HW2 SOL 824 20.911 21.521 18.291 1.00 0.00 H +ATOM 2476 OW SOL 825 24.601 25.911 2.700 1.00 0.00 O +ATOM 2477 HW1 SOL 825 24.841 26.601 2.020 1.00 0.00 H +ATOM 2478 HW2 SOL 825 23.821 26.241 3.240 1.00 0.00 H +ATOM 2479 OW SOL 826 0.201 22.071 9.441 1.00 0.00 O +ATOM 2480 HW1 SOL 826 -0.659 21.571 9.311 1.00 0.00 H +ATOM 2481 HW2 SOL 826 0.821 21.531 10.001 1.00 0.00 H +ATOM 2482 OW SOL 827 26.691 24.671 14.651 1.00 0.00 O +ATOM 2483 HW1 SOL 827 26.221 24.641 15.541 1.00 0.00 H +ATOM 2484 HW2 SOL 827 26.181 24.121 13.991 1.00 0.00 H +ATOM 2485 OW SOL 828 28.351 27.521 15.721 1.00 0.00 O +ATOM 2486 HW1 SOL 828 28.811 26.681 15.431 1.00 0.00 H +ATOM 2487 HW2 SOL 828 27.791 27.861 14.971 1.00 0.00 H +ATOM 2488 OW SOL 829 28.531 22.721 12.421 1.00 0.00 O +ATOM 2489 HW1 SOL 829 27.761 23.061 12.961 1.00 0.00 H +ATOM 2490 HW2 SOL 829 28.191 22.211 11.631 1.00 0.00 H +ATOM 2491 OW SOL 830 29.031 25.631 4.290 1.00 0.00 O +ATOM 2492 HW1 SOL 830 29.291 25.591 5.250 1.00 0.00 H +ATOM 2493 HW2 SOL 830 28.181 25.121 4.150 1.00 0.00 H +ATOM 2494 OW SOL 831 19.381 26.731 7.890 1.00 0.00 O +ATOM 2495 HW1 SOL 831 20.371 26.611 7.980 1.00 0.00 H +ATOM 2496 HW2 SOL 831 19.141 27.681 8.100 1.00 0.00 H +ATOM 2497 OW SOL 832 27.271 22.101 1.950 1.00 0.00 O +ATOM 2498 HW1 SOL 832 27.861 22.731 1.460 1.00 0.00 H +ATOM 2499 HW2 SOL 832 27.461 21.161 1.660 1.00 0.00 H +ATOM 2500 OW SOL 833 24.121 20.581 8.850 1.00 0.00 O +ATOM 2501 HW1 SOL 833 24.071 20.531 9.850 1.00 0.00 H +ATOM 2502 HW2 SOL 833 24.141 21.541 8.560 1.00 0.00 H +ATOM 2503 OW SOL 834 21.831 28.051 2.420 1.00 0.00 O +ATOM 2504 HW1 SOL 834 22.651 28.441 2.000 1.00 0.00 H +ATOM 2505 HW2 SOL 834 21.561 27.231 1.930 1.00 0.00 H +ATOM 2506 OW SOL 835 20.641 21.471 14.981 1.00 0.00 O +ATOM 2507 HW1 SOL 835 19.841 22.071 14.851 1.00 0.00 H +ATOM 2508 HW2 SOL 835 20.541 20.981 15.841 1.00 0.00 H +ATOM 2509 OW SOL 836 22.441 25.621 4.800 1.00 0.00 O +ATOM 2510 HW1 SOL 836 22.891 24.721 4.770 1.00 0.00 H +ATOM 2511 HW2 SOL 836 21.501 25.511 5.130 1.00 0.00 H +ATOM 2512 OW SOL 837 24.761 19.841 1.170 1.00 0.00 O +ATOM 2513 HW1 SOL 837 25.741 19.621 1.240 1.00 0.00 H +ATOM 2514 HW2 SOL 837 24.451 19.671 0.240 1.00 0.00 H +ATOM 2515 OW SOL 838 26.431 21.261 17.491 1.00 0.00 O +ATOM 2516 HW1 SOL 838 27.101 20.651 17.921 1.00 0.00 H +ATOM 2517 HW2 SOL 838 25.701 21.451 18.141 1.00 0.00 H +ATOM 2518 OW SOL 839 27.841 23.651 8.990 1.00 0.00 O +ATOM 2519 HW1 SOL 839 27.591 23.561 8.030 1.00 0.00 H +ATOM 2520 HW2 SOL 839 28.321 22.831 9.300 1.00 0.00 H +ATOM 2521 OW SOL 840 24.011 19.261 5.120 1.00 0.00 O +ATOM 2522 HW1 SOL 840 23.201 19.271 5.700 1.00 0.00 H +ATOM 2523 HW2 SOL 840 24.041 20.091 4.570 1.00 0.00 H +ATOM 2524 OW SOL 841 21.591 18.971 1.710 1.00 0.00 O +ATOM 2525 HW1 SOL 841 22.081 19.811 1.500 1.00 0.00 H +ATOM 2526 HW2 SOL 841 22.211 18.321 2.160 1.00 0.00 H +ATOM 2527 OW SOL 842 27.971 20.981 4.800 1.00 0.00 O +ATOM 2528 HW1 SOL 842 27.491 21.391 4.020 1.00 0.00 H +ATOM 2529 HW2 SOL 842 28.961 20.961 4.610 1.00 0.00 H +ATOM 2530 OW SOL 843 29.381 25.451 14.641 1.00 0.00 O +ATOM 2531 HW1 SOL 843 28.581 24.841 14.671 1.00 0.00 H +ATOM 2532 HW2 SOL 843 30.191 24.921 14.401 1.00 0.00 H +ATOM 2533 OW SOL 844 23.211 30.141 7.410 1.00 0.00 O +ATOM 2534 HW1 SOL 844 22.501 29.871 8.060 1.00 0.00 H +ATOM 2535 HW2 SOL 844 22.951 29.861 6.480 1.00 0.00 H +ATOM 2536 OW SOL 845 28.941 24.111 0.160 1.00 0.00 O +ATOM 2537 HW1 SOL 845 28.531 24.931 -0.230 1.00 0.00 H +ATOM 2538 HW2 SOL 845 29.581 24.371 0.890 1.00 0.00 H +ATOM 2539 OW SOL 846 19.401 24.181 13.861 1.00 0.00 O +ATOM 2540 HW1 SOL 846 20.321 24.171 13.451 1.00 0.00 H +ATOM 2541 HW2 SOL 846 19.341 24.921 14.531 1.00 0.00 H +ATOM 2542 OW SOL 847 24.231 20.841 11.471 1.00 0.00 O +ATOM 2543 HW1 SOL 847 24.611 20.001 11.841 1.00 0.00 H +ATOM 2544 HW2 SOL 847 23.351 21.031 11.911 1.00 0.00 H +ATOM 2545 OW SOL 848 27.281 23.161 6.420 1.00 0.00 O +ATOM 2546 HW1 SOL 848 26.961 23.881 5.800 1.00 0.00 H +ATOM 2547 HW2 SOL 848 27.521 22.351 5.890 1.00 0.00 H +ATOM 2548 OW SOL 849 28.791 19.011 7.530 1.00 0.00 O +ATOM 2549 HW1 SOL 849 28.071 19.061 6.840 1.00 0.00 H +ATOM 2550 HW2 SOL 849 28.551 18.321 8.220 1.00 0.00 H +ATOM 2551 OW SOL 850 23.891 21.181 3.280 1.00 0.00 O +ATOM 2552 HW1 SOL 850 24.161 20.591 2.530 1.00 0.00 H +ATOM 2553 HW2 SOL 850 23.891 22.131 2.970 1.00 0.00 H +ATOM 2554 OW SOL 851 27.771 19.511 14.021 1.00 0.00 O +ATOM 2555 HW1 SOL 851 28.021 19.311 13.071 1.00 0.00 H +ATOM 2556 HW2 SOL 851 28.491 20.071 14.441 1.00 0.00 H +ATOM 2557 OW SOL 852 28.421 29.781 17.191 1.00 0.00 O +ATOM 2558 HW1 SOL 852 27.431 29.841 17.291 1.00 0.00 H +ATOM 2559 HW2 SOL 852 28.651 28.981 16.631 1.00 0.00 H +ATOM 2560 OW SOL 853 25.671 29.121 3.680 1.00 0.00 O +ATOM 2561 HW1 SOL 853 25.531 29.191 4.670 1.00 0.00 H +ATOM 2562 HW2 SOL 853 26.511 28.611 3.500 1.00 0.00 H +ATOM 2563 OW SOL 854 22.721 26.751 12.511 1.00 0.00 O +ATOM 2564 HW1 SOL 854 23.581 26.871 13.011 1.00 0.00 H +ATOM 2565 HW2 SOL 854 22.301 25.881 12.781 1.00 0.00 H +ATOM 2566 OW SOL 855 0.131 22.481 12.621 1.00 0.00 O +ATOM 2567 HW1 SOL 855 0.341 23.221 13.261 1.00 0.00 H +ATOM 2568 HW2 SOL 855 -0.759 22.651 12.191 1.00 0.00 H +ATOM 2569 OW SOL 856 22.291 29.621 5.010 1.00 0.00 O +ATOM 2570 HW1 SOL 856 22.221 30.451 4.450 1.00 0.00 H +ATOM 2571 HW2 SOL 856 22.331 28.821 4.410 1.00 0.00 H +ATOM 2572 OW SOL 857 24.281 23.991 8.650 1.00 0.00 O +ATOM 2573 HW1 SOL 857 24.401 24.651 7.910 1.00 0.00 H +ATOM 2574 HW2 SOL 857 24.741 24.331 9.480 1.00 0.00 H +ATOM 2575 OW SOL 858 22.641 26.131 15.981 1.00 0.00 O +ATOM 2576 HW1 SOL 858 23.321 26.681 15.511 1.00 0.00 H +ATOM 2577 HW2 SOL 858 23.041 25.251 16.251 1.00 0.00 H +ATOM 2578 OW SOL 859 28.751 19.671 17.701 1.00 0.00 O +ATOM 2579 HW1 SOL 859 28.811 20.521 17.181 1.00 0.00 H +ATOM 2580 HW2 SOL 859 29.071 18.911 17.131 1.00 0.00 H +ATOM 2581 OW SOL 860 23.661 19.121 17.401 1.00 0.00 O +ATOM 2582 HW1 SOL 860 23.241 18.551 16.701 1.00 0.00 H +ATOM 2583 HW2 SOL 860 23.001 19.811 17.721 1.00 0.00 H +ATOM 2584 OW SOL 861 24.351 27.321 10.291 1.00 0.00 O +ATOM 2585 HW1 SOL 861 24.791 28.211 10.201 1.00 0.00 H +ATOM 2586 HW2 SOL 861 23.721 27.321 11.061 1.00 0.00 H +ATOM 2587 OW SOL 862 0.991 27.241 10.451 1.00 0.00 O +ATOM 2588 HW1 SOL 862 0.241 27.241 9.791 1.00 0.00 H +ATOM 2589 HW2 SOL 862 1.361 26.321 10.541 1.00 0.00 H +ATOM 2590 OW SOL 863 30.711 23.871 2.750 1.00 0.00 O +ATOM 2591 HW1 SOL 863 30.841 23.031 3.290 1.00 0.00 H +ATOM 2592 HW2 SOL 863 30.421 24.611 3.350 1.00 0.00 H +ATOM 2593 OW SOL 864 21.691 20.751 12.311 1.00 0.00 O +ATOM 2594 HW1 SOL 864 21.461 21.121 13.211 1.00 0.00 H +ATOM 2595 HW2 SOL 864 21.391 19.801 12.251 1.00 0.00 H +ATOM 2596 OW SOL 865 18.991 0.491 12.821 1.00 0.00 O +ATOM 2597 HW1 SOL 865 19.521 0.001 13.501 1.00 0.00 H +ATOM 2598 HW2 SOL 865 19.211 1.471 12.871 1.00 0.00 H +ATOM 2599 OW SOL 866 25.941 24.961 10.641 1.00 0.00 O +ATOM 2600 HW1 SOL 866 26.531 24.701 9.881 1.00 0.00 H +ATOM 2601 HW2 SOL 866 25.661 25.921 10.531 1.00 0.00 H +ATOM 2602 OW SOL 867 21.691 19.251 6.180 1.00 0.00 O +ATOM 2603 HW1 SOL 867 21.581 20.191 6.510 1.00 0.00 H +ATOM 2604 HW2 SOL 867 21.641 18.621 6.950 1.00 0.00 H +ATOM 2605 OW SOL 868 28.851 26.281 9.661 1.00 0.00 O +ATOM 2606 HW1 SOL 868 29.001 26.491 10.621 1.00 0.00 H +ATOM 2607 HW2 SOL 868 28.551 25.331 9.571 1.00 0.00 H +ATOM 2608 OW SOL 869 22.121 27.601 18.041 1.00 0.00 O +ATOM 2609 HW1 SOL 869 22.881 28.041 18.521 1.00 0.00 H +ATOM 2610 HW2 SOL 869 22.471 27.131 17.221 1.00 0.00 H +ATOM 2611 OW SOL 870 21.811 26.721 9.491 1.00 0.00 O +ATOM 2612 HW1 SOL 870 22.741 27.081 9.541 1.00 0.00 H +ATOM 2613 HW2 SOL 870 21.751 25.871 10.011 1.00 0.00 H +ATOM 2614 OW SOL 871 22.011 23.711 10.061 1.00 0.00 O +ATOM 2615 HW1 SOL 871 21.491 22.881 9.891 1.00 0.00 H +ATOM 2616 HW2 SOL 871 22.781 23.761 9.421 1.00 0.00 H +ATOM 2617 OW SOL 872 23.731 22.771 18.081 1.00 0.00 O +ATOM 2618 HW1 SOL 872 23.551 23.221 18.961 1.00 0.00 H +ATOM 2619 HW2 SOL 872 24.151 23.421 17.451 1.00 0.00 H +ATOM 2620 OW SOL 873 30.001 22.421 16.781 1.00 0.00 O +ATOM 2621 HW1 SOL 873 29.551 23.051 17.421 1.00 0.00 H +ATOM 2622 HW2 SOL 873 30.931 22.731 16.611 1.00 0.00 H +ATOM 2623 OW SOL 874 30.221 20.691 14.771 1.00 0.00 O +ATOM 2624 HW1 SOL 874 30.221 21.331 15.541 1.00 0.00 H +ATOM 2625 HW2 SOL 874 30.501 21.171 13.941 1.00 0.00 H +ATOM 2626 OW SOL 875 28.641 26.581 12.381 1.00 0.00 O +ATOM 2627 HW1 SOL 875 29.051 26.261 13.241 1.00 0.00 H +ATOM 2628 HW2 SOL 875 27.681 26.311 12.351 1.00 0.00 H +ATOM 2629 OW SOL 876 19.021 24.061 11.141 1.00 0.00 O +ATOM 2630 HW1 SOL 876 19.871 23.731 10.731 1.00 0.00 H +ATOM 2631 HW2 SOL 876 19.151 24.211 12.121 1.00 0.00 H +ATOM 2632 OW SOL 877 20.511 23.821 17.221 1.00 0.00 O +ATOM 2633 HW1 SOL 877 21.101 23.421 16.521 1.00 0.00 H +ATOM 2634 HW2 SOL 877 19.931 24.531 16.811 1.00 0.00 H +ATOM 2635 OW SOL 878 26.771 24.341 3.250 1.00 0.00 O +ATOM 2636 HW1 SOL 878 26.841 23.451 2.790 1.00 0.00 H +ATOM 2637 HW2 SOL 878 25.831 24.681 3.170 1.00 0.00 H +ATOM 2638 OW SOL 879 25.331 23.261 12.691 1.00 0.00 O +ATOM 2639 HW1 SOL 879 24.991 22.371 12.391 1.00 0.00 H +ATOM 2640 HW2 SOL 879 25.591 23.801 11.891 1.00 0.00 H +ATOM 2641 OW SOL 880 23.351 23.621 1.910 1.00 0.00 O +ATOM 2642 HW1 SOL 880 23.961 24.421 1.950 1.00 0.00 H +ATOM 2643 HW2 SOL 880 22.401 23.931 1.980 1.00 0.00 H +ATOM 2644 OW SOL 881 20.211 29.991 14.661 1.00 0.00 O +ATOM 2645 HW1 SOL 881 20.431 29.381 15.421 1.00 0.00 H +ATOM 2646 HW2 SOL 881 20.311 29.501 13.801 1.00 0.00 H +ATOM 2647 OW SOL 882 0.861 29.211 12.341 1.00 0.00 O +ATOM 2648 HW1 SOL 882 1.101 28.581 11.601 1.00 0.00 H +ATOM 2649 HW2 SOL 882 -0.039 29.611 12.161 1.00 0.00 H +ATOM 2650 OW SOL 883 19.451 31.201 10.221 1.00 0.00 O +ATOM 2651 HW1 SOL 883 19.401 31.191 11.221 1.00 0.00 H +ATOM 2652 HW2 SOL 883 18.621 30.791 9.841 1.00 0.00 H +ATOM 2653 OW SOL 884 27.651 19.481 1.330 1.00 0.00 O +ATOM 2654 HW1 SOL 884 28.161 19.491 0.470 1.00 0.00 H +ATOM 2655 HW2 SOL 884 28.211 19.061 2.040 1.00 0.00 H +ATOM 2656 OW SOL 885 0.191 27.891 6.720 1.00 0.00 O +ATOM 2657 HW1 SOL 885 0.791 27.081 6.740 1.00 0.00 H +ATOM 2658 HW2 SOL 885 0.591 28.581 6.120 1.00 0.00 H +ATOM 2659 OW SOL 886 21.251 21.881 7.200 1.00 0.00 O +ATOM 2660 HW1 SOL 886 20.461 22.391 6.860 1.00 0.00 H +ATOM 2661 HW2 SOL 886 21.161 21.731 8.180 1.00 0.00 H +ATOM 2662 OW SOL 887 26.841 28.641 13.721 1.00 0.00 O +ATOM 2663 HW1 SOL 887 27.241 28.631 12.801 1.00 0.00 H +ATOM 2664 HW2 SOL 887 26.941 29.561 14.121 1.00 0.00 H +ATOM 2665 OW SOL 888 27.781 27.721 2.910 1.00 0.00 O +ATOM 2666 HW1 SOL 888 28.411 28.101 2.230 1.00 0.00 H +ATOM 2667 HW2 SOL 888 28.181 26.891 3.300 1.00 0.00 H +ATOM 2668 OW SOL 889 22.341 0.271 14.901 1.00 0.00 O +ATOM 2669 HW1 SOL 889 22.211 1.201 14.561 1.00 0.00 H +ATOM 2670 HW2 SOL 889 21.501 -0.249 14.771 1.00 0.00 H +ATOM 2671 OW SOL 890 29.011 29.601 6.960 1.00 0.00 O +ATOM 2672 HW1 SOL 890 28.311 29.131 7.500 1.00 0.00 H +ATOM 2673 HW2 SOL 890 29.601 28.921 6.530 1.00 0.00 H +ATOM 2674 OW SOL 891 28.761 20.981 9.711 1.00 0.00 O +ATOM 2675 HW1 SOL 891 28.681 20.621 8.781 1.00 0.00 H +ATOM 2676 HW2 SOL 891 28.741 20.221 10.361 1.00 0.00 H +ATOM 2677 OW SOL 892 19.671 28.751 17.261 1.00 0.00 O +ATOM 2678 HW1 SOL 892 18.901 28.421 17.801 1.00 0.00 H +ATOM 2679 HW2 SOL 892 20.521 28.451 17.681 1.00 0.00 H +ATOM 2680 OW SOL 893 25.341 20.651 14.891 1.00 0.00 O +ATOM 2681 HW1 SOL 893 26.241 20.491 14.491 1.00 0.00 H +ATOM 2682 HW2 SOL 893 25.421 20.701 15.881 1.00 0.00 H +ATOM 2683 OW SOL 894 19.341 20.281 3.180 1.00 0.00 O +ATOM 2684 HW1 SOL 894 19.171 21.111 2.640 1.00 0.00 H +ATOM 2685 HW2 SOL 894 20.241 19.911 2.960 1.00 0.00 H +ATOM 2686 OW SOL 895 24.751 27.041 14.311 1.00 0.00 O +ATOM 2687 HW1 SOL 895 25.311 27.851 14.141 1.00 0.00 H +ATOM 2688 HW2 SOL 895 25.341 26.241 14.341 1.00 0.00 H +ATOM 2689 OW SOL 896 25.781 24.271 17.081 1.00 0.00 O +ATOM 2690 HW1 SOL 896 25.971 24.921 17.821 1.00 0.00 H +ATOM 2691 HW2 SOL 896 26.381 23.471 17.171 1.00 0.00 H +ATOM 2692 OW SOL 897 30.871 21.871 4.490 1.00 0.00 O +ATOM 2693 HW1 SOL 897 31.521 21.131 4.380 1.00 0.00 H +ATOM 2694 HW2 SOL 897 31.071 22.371 5.330 1.00 0.00 H +ATOM 2695 OW SOL 898 24.561 26.071 6.520 1.00 0.00 O +ATOM 2696 HW1 SOL 898 25.061 26.921 6.330 1.00 0.00 H +ATOM 2697 HW2 SOL 898 23.681 26.091 6.040 1.00 0.00 H +ATOM 2698 OW SOL 899 27.211 28.181 8.610 1.00 0.00 O +ATOM 2699 HW1 SOL 899 27.751 27.491 9.090 1.00 0.00 H +ATOM 2700 HW2 SOL 899 26.891 28.871 9.270 1.00 0.00 H +ATOM 2701 OW SOL 900 29.451 28.461 0.870 1.00 0.00 O +ATOM 2702 HW1 SOL 900 29.221 28.991 0.050 1.00 0.00 H +ATOM 2703 HW2 SOL 900 30.261 27.901 0.680 1.00 0.00 H +ATOM 2704 OW SOL 901 19.411 31.021 6.530 1.00 0.00 O +ATOM 2705 HW1 SOL 901 19.401 30.551 7.410 1.00 0.00 H +ATOM 2706 HW2 SOL 901 20.231 30.741 6.020 1.00 0.00 H +ATOM 2707 OW SOL 902 22.901 22.861 5.200 1.00 0.00 O +ATOM 2708 HW1 SOL 902 23.201 22.141 4.580 1.00 0.00 H +ATOM 2709 HW2 SOL 902 22.511 22.461 6.030 1.00 0.00 H +ATOM 2710 OW SOL 903 21.791 24.091 12.801 1.00 0.00 O +ATOM 2711 HW1 SOL 903 22.171 23.501 13.521 1.00 0.00 H +ATOM 2712 HW2 SOL 903 22.191 23.831 11.921 1.00 0.00 H +ATOM 2713 OW SOL 904 1.631 20.761 11.121 1.00 0.00 O +ATOM 2714 HW1 SOL 904 2.151 20.111 11.671 1.00 0.00 H +ATOM 2715 HW2 SOL 904 1.141 21.391 11.731 1.00 0.00 H +ATOM 2716 OW SOL 905 28.631 18.961 11.541 1.00 0.00 O +ATOM 2717 HW1 SOL 905 28.001 18.241 11.231 1.00 0.00 H +ATOM 2718 HW2 SOL 905 29.561 18.601 11.541 1.00 0.00 H +ATOM 2719 OW SOL 906 26.321 0.691 3.010 1.00 0.00 O +ATOM 2720 HW1 SOL 906 25.861 -0.179 3.180 1.00 0.00 H +ATOM 2721 HW2 SOL 906 27.231 0.661 3.420 1.00 0.00 H +ATOM 2722 OW SOL 907 0.911 19.141 1.680 1.00 0.00 O +ATOM 2723 HW1 SOL 907 1.261 18.731 0.840 1.00 0.00 H +ATOM 2724 HW2 SOL 907 0.011 18.761 1.880 1.00 0.00 H +ATOM 2725 OW SOL 908 0.391 23.151 6.910 1.00 0.00 O +ATOM 2726 HW1 SOL 908 -0.199 23.951 6.950 1.00 0.00 H +ATOM 2727 HW2 SOL 908 0.541 22.801 7.840 1.00 0.00 H +ATOM 2728 OW SOL 909 19.011 29.391 3.000 1.00 0.00 O +ATOM 2729 HW1 SOL 909 20.001 29.281 2.910 1.00 0.00 H +ATOM 2730 HW2 SOL 909 18.611 28.531 3.320 1.00 0.00 H +ATOM 2731 OW SOL 910 20.921 24.901 19.751 1.00 0.00 O +ATOM 2732 HW1 SOL 910 19.991 24.881 20.121 1.00 0.00 H +ATOM 2733 HW2 SOL 910 20.931 24.511 18.831 1.00 0.00 H +ATOM 2734 OW SOL 911 20.871 21.371 28.581 1.00 0.00 O +ATOM 2735 HW1 SOL 911 21.221 21.201 29.501 1.00 0.00 H +ATOM 2736 HW2 SOL 911 19.991 20.921 28.461 1.00 0.00 H +ATOM 2737 OW SOL 912 18.811 22.301 25.091 1.00 0.00 O +ATOM 2738 HW1 SOL 912 17.991 22.731 25.481 1.00 0.00 H +ATOM 2739 HW2 SOL 912 18.531 21.571 24.461 1.00 0.00 H +ATOM 2740 OW SOL 913 29.971 25.651 25.791 1.00 0.00 O +ATOM 2741 HW1 SOL 913 30.541 26.431 25.541 1.00 0.00 H +ATOM 2742 HW2 SOL 913 29.371 25.911 26.551 1.00 0.00 H +ATOM 2743 OW SOL 914 26.301 30.061 28.851 1.00 0.00 O +ATOM 2744 HW1 SOL 914 25.521 30.231 29.451 1.00 0.00 H +ATOM 2745 HW2 SOL 914 26.641 30.931 28.491 1.00 0.00 H +ATOM 2746 OW SOL 915 25.471 28.741 25.271 1.00 0.00 O +ATOM 2747 HW1 SOL 915 26.161 28.581 25.971 1.00 0.00 H +ATOM 2748 HW2 SOL 915 24.741 29.311 25.651 1.00 0.00 H +ATOM 2749 OW SOL 916 21.021 29.531 27.481 1.00 0.00 O +ATOM 2750 HW1 SOL 916 21.161 28.691 28.001 1.00 0.00 H +ATOM 2751 HW2 SOL 916 20.471 30.171 28.031 1.00 0.00 H +ATOM 2752 OW SOL 917 24.681 28.261 19.851 1.00 0.00 O +ATOM 2753 HW1 SOL 917 24.751 29.101 19.311 1.00 0.00 H +ATOM 2754 HW2 SOL 917 25.141 28.391 20.731 1.00 0.00 H +ATOM 2755 OW SOL 918 19.841 25.051 24.251 1.00 0.00 O +ATOM 2756 HW1 SOL 918 19.391 24.171 24.421 1.00 0.00 H +ATOM 2757 HW2 SOL 918 19.831 25.591 25.091 1.00 0.00 H +ATOM 2758 OW SOL 919 24.751 1.041 25.881 1.00 0.00 O +ATOM 2759 HW1 SOL 919 24.261 0.171 25.971 1.00 0.00 H +ATOM 2760 HW2 SOL 919 24.521 1.471 25.011 1.00 0.00 H +ATOM 2761 OW SOL 920 26.711 18.661 23.641 1.00 0.00 O +ATOM 2762 HW1 SOL 920 27.111 19.571 23.551 1.00 0.00 H +ATOM 2763 HW2 SOL 920 25.711 18.741 23.701 1.00 0.00 H +ATOM 2764 OW SOL 921 20.591 28.381 0.031 1.00 0.00 O +ATOM 2765 HW1 SOL 921 21.481 27.931 -0.109 1.00 0.00 H +ATOM 2766 HW2 SOL 921 19.861 27.731 -0.159 1.00 0.00 H +ATOM 2767 OW SOL 922 24.601 25.911 21.321 1.00 0.00 O +ATOM 2768 HW1 SOL 922 24.841 26.601 20.641 1.00 0.00 H +ATOM 2769 HW2 SOL 922 23.821 26.241 21.861 1.00 0.00 H +ATOM 2770 OW SOL 923 0.201 22.071 28.061 1.00 0.00 O +ATOM 2771 HW1 SOL 923 -0.659 21.571 27.931 1.00 0.00 H +ATOM 2772 HW2 SOL 923 0.821 21.531 28.621 1.00 0.00 H +ATOM 2773 OW SOL 924 29.031 25.631 22.911 1.00 0.00 O +ATOM 2774 HW1 SOL 924 29.291 25.591 23.871 1.00 0.00 H +ATOM 2775 HW2 SOL 924 28.181 25.121 22.771 1.00 0.00 H +ATOM 2776 OW SOL 925 19.381 26.731 26.511 1.00 0.00 O +ATOM 2777 HW1 SOL 925 20.371 26.611 26.601 1.00 0.00 H +ATOM 2778 HW2 SOL 925 19.141 27.681 26.721 1.00 0.00 H +ATOM 2779 OW SOL 926 27.271 22.101 20.571 1.00 0.00 O +ATOM 2780 HW1 SOL 926 27.861 22.731 20.081 1.00 0.00 H +ATOM 2781 HW2 SOL 926 27.461 21.161 20.281 1.00 0.00 H +ATOM 2782 OW SOL 927 24.121 20.581 27.471 1.00 0.00 O +ATOM 2783 HW1 SOL 927 24.071 20.531 28.471 1.00 0.00 H +ATOM 2784 HW2 SOL 927 24.141 21.541 27.181 1.00 0.00 H +ATOM 2785 OW SOL 928 21.831 28.051 21.041 1.00 0.00 O +ATOM 2786 HW1 SOL 928 22.651 28.441 20.621 1.00 0.00 H +ATOM 2787 HW2 SOL 928 21.561 27.231 20.551 1.00 0.00 H +ATOM 2788 OW SOL 929 22.441 25.621 23.421 1.00 0.00 O +ATOM 2789 HW1 SOL 929 22.891 24.721 23.391 1.00 0.00 H +ATOM 2790 HW2 SOL 929 21.501 25.511 23.751 1.00 0.00 H +ATOM 2791 OW SOL 930 24.761 19.841 19.791 1.00 0.00 O +ATOM 2792 HW1 SOL 930 25.741 19.621 19.861 1.00 0.00 H +ATOM 2793 HW2 SOL 930 24.451 19.671 18.861 1.00 0.00 H +ATOM 2794 OW SOL 931 0.901 24.521 1.721 1.00 0.00 O +ATOM 2795 HW1 SOL 931 1.181 24.091 2.571 1.00 0.00 H +ATOM 2796 HW2 SOL 931 1.151 25.481 1.731 1.00 0.00 H +ATOM 2797 OW SOL 932 27.841 23.651 27.611 1.00 0.00 O +ATOM 2798 HW1 SOL 932 27.591 23.561 26.651 1.00 0.00 H +ATOM 2799 HW2 SOL 932 28.321 22.831 27.921 1.00 0.00 H +ATOM 2800 OW SOL 933 24.011 19.261 23.741 1.00 0.00 O +ATOM 2801 HW1 SOL 933 23.201 19.271 24.321 1.00 0.00 H +ATOM 2802 HW2 SOL 933 24.041 20.091 23.191 1.00 0.00 H +ATOM 2803 OW SOL 934 21.591 18.971 20.331 1.00 0.00 O +ATOM 2804 HW1 SOL 934 22.081 19.811 20.121 1.00 0.00 H +ATOM 2805 HW2 SOL 934 22.211 18.321 20.781 1.00 0.00 H +ATOM 2806 OW SOL 935 27.971 20.981 23.421 1.00 0.00 O +ATOM 2807 HW1 SOL 935 27.491 21.391 22.641 1.00 0.00 H +ATOM 2808 HW2 SOL 935 28.961 20.961 23.231 1.00 0.00 H +ATOM 2809 OW SOL 936 23.211 30.141 26.031 1.00 0.00 O +ATOM 2810 HW1 SOL 936 22.501 29.871 26.681 1.00 0.00 H +ATOM 2811 HW2 SOL 936 22.951 29.861 25.101 1.00 0.00 H +ATOM 2812 OW SOL 937 28.941 24.111 18.781 1.00 0.00 O +ATOM 2813 HW1 SOL 937 28.531 24.931 18.391 1.00 0.00 H +ATOM 2814 HW2 SOL 937 29.581 24.371 19.511 1.00 0.00 H +ATOM 2815 OW SOL 938 27.281 23.161 25.041 1.00 0.00 O +ATOM 2816 HW1 SOL 938 26.961 23.881 24.421 1.00 0.00 H +ATOM 2817 HW2 SOL 938 27.521 22.351 24.511 1.00 0.00 H +ATOM 2818 OW SOL 939 28.791 19.011 26.151 1.00 0.00 O +ATOM 2819 HW1 SOL 939 28.071 19.061 25.461 1.00 0.00 H +ATOM 2820 HW2 SOL 939 28.551 18.321 26.841 1.00 0.00 H +ATOM 2821 OW SOL 940 1.291 24.371 19.401 1.00 0.00 O +ATOM 2822 HW1 SOL 940 0.751 24.161 20.211 1.00 0.00 H +ATOM 2823 HW2 SOL 940 2.201 23.961 19.491 1.00 0.00 H +ATOM 2824 OW SOL 941 23.891 21.181 21.901 1.00 0.00 O +ATOM 2825 HW1 SOL 941 24.161 20.591 21.151 1.00 0.00 H +ATOM 2826 HW2 SOL 941 23.891 22.131 21.591 1.00 0.00 H +ATOM 2827 OW SOL 942 25.671 29.121 22.301 1.00 0.00 O +ATOM 2828 HW1 SOL 942 25.531 29.191 23.291 1.00 0.00 H +ATOM 2829 HW2 SOL 942 26.511 28.611 22.121 1.00 0.00 H +ATOM 2830 OW SOL 943 22.721 26.751 31.131 1.00 0.00 O +ATOM 2831 HW1 SOL 943 23.581 26.871 31.631 1.00 0.00 H +ATOM 2832 HW2 SOL 943 22.301 25.881 31.401 1.00 0.00 H +ATOM 2833 OW SOL 944 0.131 22.481 0.011 1.00 0.00 O +ATOM 2834 HW1 SOL 944 0.341 23.221 0.651 1.00 0.00 H +ATOM 2835 HW2 SOL 944 -0.759 22.651 -0.419 1.00 0.00 H +ATOM 2836 OW SOL 945 22.291 29.621 23.631 1.00 0.00 O +ATOM 2837 HW1 SOL 945 22.221 30.451 23.071 1.00 0.00 H +ATOM 2838 HW2 SOL 945 22.331 28.821 23.031 1.00 0.00 H +ATOM 2839 OW SOL 946 24.281 23.991 27.271 1.00 0.00 O +ATOM 2840 HW1 SOL 946 24.401 24.651 26.531 1.00 0.00 H +ATOM 2841 HW2 SOL 946 24.741 24.331 28.101 1.00 0.00 H +ATOM 2842 OW SOL 947 24.351 27.321 28.911 1.00 0.00 O +ATOM 2843 HW1 SOL 947 24.791 28.211 28.821 1.00 0.00 H +ATOM 2844 HW2 SOL 947 23.721 27.321 29.681 1.00 0.00 H +ATOM 2845 OW SOL 948 0.991 27.241 29.071 1.00 0.00 O +ATOM 2846 HW1 SOL 948 0.241 27.241 28.411 1.00 0.00 H +ATOM 2847 HW2 SOL 948 1.361 26.321 29.161 1.00 0.00 H +ATOM 2848 OW SOL 949 30.711 23.871 21.371 1.00 0.00 O +ATOM 2849 HW1 SOL 949 30.841 23.031 21.911 1.00 0.00 H +ATOM 2850 HW2 SOL 949 30.421 24.611 21.971 1.00 0.00 H +ATOM 2851 OW SOL 950 21.691 20.751 30.931 1.00 0.00 O +ATOM 2852 HW1 SOL 950 21.461 21.121 31.831 1.00 0.00 H +ATOM 2853 HW2 SOL 950 21.391 19.801 30.871 1.00 0.00 H +ATOM 2854 OW SOL 951 18.991 0.491 0.211 1.00 0.00 O +ATOM 2855 HW1 SOL 951 19.521 0.001 0.891 1.00 0.00 H +ATOM 2856 HW2 SOL 951 19.211 1.471 0.261 1.00 0.00 H +ATOM 2857 OW SOL 952 25.941 24.961 29.261 1.00 0.00 O +ATOM 2858 HW1 SOL 952 26.531 24.701 28.501 1.00 0.00 H +ATOM 2859 HW2 SOL 952 25.661 25.921 29.151 1.00 0.00 H +ATOM 2860 OW SOL 953 21.691 19.251 24.801 1.00 0.00 O +ATOM 2861 HW1 SOL 953 21.581 20.191 25.131 1.00 0.00 H +ATOM 2862 HW2 SOL 953 21.641 18.621 25.571 1.00 0.00 H +ATOM 2863 OW SOL 954 28.851 26.281 28.281 1.00 0.00 O +ATOM 2864 HW1 SOL 954 29.001 26.491 29.241 1.00 0.00 H +ATOM 2865 HW2 SOL 954 28.551 25.331 28.191 1.00 0.00 H +ATOM 2866 OW SOL 955 0.421 27.001 19.041 1.00 0.00 O +ATOM 2867 HW1 SOL 955 0.761 26.071 19.191 1.00 0.00 H +ATOM 2868 HW2 SOL 955 0.601 27.271 18.091 1.00 0.00 H +ATOM 2869 OW SOL 956 21.811 26.721 28.111 1.00 0.00 O +ATOM 2870 HW1 SOL 956 22.741 27.081 28.161 1.00 0.00 H +ATOM 2871 HW2 SOL 956 21.751 25.871 28.631 1.00 0.00 H +ATOM 2872 OW SOL 957 22.011 23.711 28.681 1.00 0.00 O +ATOM 2873 HW1 SOL 957 21.491 22.881 28.511 1.00 0.00 H +ATOM 2874 HW2 SOL 957 22.781 23.761 28.041 1.00 0.00 H +ATOM 2875 OW SOL 958 28.641 26.581 31.001 1.00 0.00 O +ATOM 2876 HW1 SOL 958 29.051 26.261 31.861 1.00 0.00 H +ATOM 2877 HW2 SOL 958 27.681 26.311 30.971 1.00 0.00 H +ATOM 2878 OW SOL 959 19.021 24.061 29.761 1.00 0.00 O +ATOM 2879 HW1 SOL 959 19.871 23.731 29.351 1.00 0.00 H +ATOM 2880 HW2 SOL 959 19.151 24.211 30.741 1.00 0.00 H +ATOM 2881 OW SOL 960 26.771 24.341 21.871 1.00 0.00 O +ATOM 2882 HW1 SOL 960 26.841 23.451 21.411 1.00 0.00 H +ATOM 2883 HW2 SOL 960 25.831 24.681 21.791 1.00 0.00 H +ATOM 2884 OW SOL 961 25.331 23.261 0.081 1.00 0.00 O +ATOM 2885 HW1 SOL 961 24.991 22.371 -0.219 1.00 0.00 H +ATOM 2886 HW2 SOL 961 25.591 23.801 -0.719 1.00 0.00 H +ATOM 2887 OW SOL 962 23.351 23.621 20.531 1.00 0.00 O +ATOM 2888 HW1 SOL 962 23.961 24.421 20.571 1.00 0.00 H +ATOM 2889 HW2 SOL 962 22.401 23.931 20.601 1.00 0.00 H +ATOM 2890 OW SOL 963 0.861 29.211 30.961 1.00 0.00 O +ATOM 2891 HW1 SOL 963 1.101 28.581 30.221 1.00 0.00 H +ATOM 2892 HW2 SOL 963 -0.039 29.611 30.781 1.00 0.00 H +ATOM 2893 OW SOL 964 19.451 31.201 28.841 1.00 0.00 O +ATOM 2894 HW1 SOL 964 19.401 31.191 29.841 1.00 0.00 H +ATOM 2895 HW2 SOL 964 18.621 30.791 28.461 1.00 0.00 H +ATOM 2896 OW SOL 965 0.191 27.891 25.341 1.00 0.00 O +ATOM 2897 HW1 SOL 965 0.791 27.081 25.361 1.00 0.00 H +ATOM 2898 HW2 SOL 965 0.591 28.581 24.741 1.00 0.00 H +ATOM 2899 OW SOL 966 21.251 21.881 25.821 1.00 0.00 O +ATOM 2900 HW1 SOL 966 20.461 22.391 25.481 1.00 0.00 H +ATOM 2901 HW2 SOL 966 21.161 21.731 26.801 1.00 0.00 H +ATOM 2902 OW SOL 967 26.841 28.641 1.111 1.00 0.00 O +ATOM 2903 HW1 SOL 967 27.241 28.631 0.191 1.00 0.00 H +ATOM 2904 HW2 SOL 967 26.941 29.561 1.511 1.00 0.00 H +ATOM 2905 OW SOL 968 27.781 27.721 21.531 1.00 0.00 O +ATOM 2906 HW1 SOL 968 28.411 28.101 20.851 1.00 0.00 H +ATOM 2907 HW2 SOL 968 28.181 26.891 21.921 1.00 0.00 H +ATOM 2908 OW SOL 969 29.011 29.601 25.581 1.00 0.00 O +ATOM 2909 HW1 SOL 969 28.311 29.131 26.121 1.00 0.00 H +ATOM 2910 HW2 SOL 969 29.601 28.921 25.151 1.00 0.00 H +ATOM 2911 OW SOL 970 28.761 20.981 28.331 1.00 0.00 O +ATOM 2912 HW1 SOL 970 28.681 20.621 27.401 1.00 0.00 H +ATOM 2913 HW2 SOL 970 28.741 20.221 28.981 1.00 0.00 H +ATOM 2914 OW SOL 971 19.371 22.071 18.951 1.00 0.00 O +ATOM 2915 HW1 SOL 971 18.451 21.791 18.661 1.00 0.00 H +ATOM 2916 HW2 SOL 971 19.681 22.841 18.391 1.00 0.00 H +ATOM 2917 OW SOL 972 19.341 20.281 21.801 1.00 0.00 O +ATOM 2918 HW1 SOL 972 19.171 21.111 21.261 1.00 0.00 H +ATOM 2919 HW2 SOL 972 20.241 19.911 21.581 1.00 0.00 H +ATOM 2920 OW SOL 973 30.871 21.871 23.111 1.00 0.00 O +ATOM 2921 HW1 SOL 973 31.521 21.131 23.001 1.00 0.00 H +ATOM 2922 HW2 SOL 973 31.071 22.371 23.951 1.00 0.00 H +ATOM 2923 OW SOL 974 24.561 26.071 25.141 1.00 0.00 O +ATOM 2924 HW1 SOL 974 25.061 26.921 24.951 1.00 0.00 H +ATOM 2925 HW2 SOL 974 23.681 26.091 24.661 1.00 0.00 H +ATOM 2926 OW SOL 975 27.211 28.181 27.231 1.00 0.00 O +ATOM 2927 HW1 SOL 975 27.751 27.491 27.711 1.00 0.00 H +ATOM 2928 HW2 SOL 975 26.891 28.871 27.891 1.00 0.00 H +ATOM 2929 OW SOL 976 29.451 28.461 19.491 1.00 0.00 O +ATOM 2930 HW1 SOL 976 29.221 28.991 18.671 1.00 0.00 H +ATOM 2931 HW2 SOL 976 30.261 27.901 19.301 1.00 0.00 H +ATOM 2932 OW SOL 977 19.411 31.021 25.151 1.00 0.00 O +ATOM 2933 HW1 SOL 977 19.401 30.551 26.031 1.00 0.00 H +ATOM 2934 HW2 SOL 977 20.231 30.741 24.641 1.00 0.00 H +ATOM 2935 OW SOL 978 22.901 22.861 23.821 1.00 0.00 O +ATOM 2936 HW1 SOL 978 23.201 22.141 23.201 1.00 0.00 H +ATOM 2937 HW2 SOL 978 22.511 22.461 24.651 1.00 0.00 H +ATOM 2938 OW SOL 979 1.631 20.761 29.741 1.00 0.00 O +ATOM 2939 HW1 SOL 979 2.151 20.111 30.291 1.00 0.00 H +ATOM 2940 HW2 SOL 979 1.141 21.391 30.351 1.00 0.00 H +ATOM 2941 OW SOL 980 28.631 18.961 30.161 1.00 0.00 O +ATOM 2942 HW1 SOL 980 28.001 18.241 29.851 1.00 0.00 H +ATOM 2943 HW2 SOL 980 29.561 18.601 30.161 1.00 0.00 H +ATOM 2944 OW SOL 981 26.321 0.691 21.631 1.00 0.00 O +ATOM 2945 HW1 SOL 981 25.861 -0.179 21.801 1.00 0.00 H +ATOM 2946 HW2 SOL 981 27.231 0.661 22.041 1.00 0.00 H +ATOM 2947 OW SOL 982 0.911 19.141 20.301 1.00 0.00 O +ATOM 2948 HW1 SOL 982 1.261 18.731 19.461 1.00 0.00 H +ATOM 2949 HW2 SOL 982 0.011 18.761 20.501 1.00 0.00 H +ATOM 2950 OW SOL 983 0.391 23.151 25.531 1.00 0.00 O +ATOM 2951 HW1 SOL 983 -0.199 23.951 25.571 1.00 0.00 H +ATOM 2952 HW2 SOL 983 0.541 22.801 26.461 1.00 0.00 H +ATOM 2953 OW SOL 984 19.011 29.391 21.621 1.00 0.00 O +ATOM 2954 HW1 SOL 984 20.001 29.281 21.531 1.00 0.00 H +ATOM 2955 HW2 SOL 984 18.611 28.531 21.941 1.00 0.00 H +TER +ENDMDL diff --git a/examples/latte_interface/scf_energy_forces_kernel/latte.in b/examples/latte_interface/scf_energy_forces_kernel/latte.in new file mode 100644 index 0000000..6e387e4 --- /dev/null +++ b/examples/latte_interface/scf_energy_forces_kernel/latte.in @@ -0,0 +1,56 @@ + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + NORECS= 1 + PARAMPATH= '../../../parameters/latte/TBparam/' + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 1 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 0 + XBODISON= 0 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 + VERBOSE= 3 + DOKERNEL= F + KBT= 0.086 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= -1 +} + +MIXER{ + Verbose= 10 +} + diff --git a/examples/latte_interface/scf_energy_forces_kernel/main.py b/examples/latte_interface/scf_energy_forces_kernel/main.py new file mode 100644 index 0000000..fcf6360 --- /dev/null +++ b/examples/latte_interface/scf_energy_forces_kernel/main.py @@ -0,0 +1,56 @@ +""" +main.py +==================================== +Main sedacs prototype driver to perform a +graph-based addaptive construction of the density +matrix together with a full self-consistent charge +optimization, followed by single-point calculation +of the energy and forces. + +""" + +import sys + +import numpy as np +from sedacs.driver.graph_adaptive_kernel_scf import get_adaptive_KernelSCFDM +from sedacs.driver.graph_adaptive_sp_energy_forces import get_adaptive_sp_energy_forces +from sedacs.driver.init import get_args, init +from sedacs.file_io import read_latte_tbparams +from sedacs.charges import get_charges +import sedacs.globals as gl + + +# Pass arguments from command line +args = get_args() + +# Initialize sedacs + +np.set_printoptions(threshold=sys.maxsize) + +# Initialize sdc parameters +sdc, eng, comm, rank, numranks, sy, hindex, graphNL, nl, nlTrX, nlTrY, nlTrZ = init( + args +) + +sdc.verb = True + +# Load the LATTE tight-binding parameters +latte_tbparams = read_latte_tbparams( + "../../../parameters/latte/TBparam/electrons.dat" +) +# Get the Hubbard U values for each atom in the system +Hubbard_U = [latte_tbparams[symbol]["HubbardU"] for symbol in sy.symbols] +Hubbard_U = np.array(Hubbard_U)[sy.types] +sy.hubbard_u = Hubbard_U + +# Perform a graph-adaptive calculation of the density matrix through SCF cycles +mu = 0.0 +graphDH, sy.charges, mu, parts, partsCoreHalo, subSysOnRank = get_adaptive_KernelSCFDM( + sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu +) +# Perform a single-point graph-adaptive calculation of the energy and forces +graphDH, sy.charges, energy, forces, mu, parts, partsCoreHalo, subSysOnRank = get_adaptive_sp_energy_forces( + sdc, eng, comm, rank, numranks, sy, parts, partsCoreHalo, hindex, graphDH, mu +) +print("total energy:", energy) +print("forces:", forces[0]) diff --git a/examples/latte_interface/scf_energy_forces_kernel/vars b/examples/latte_interface/scf_energy_forces_kernel/vars new file mode 100644 index 0000000..19f6f3f --- /dev/null +++ b/examples/latte_interface/scf_energy_forces_kernel/vars @@ -0,0 +1,20 @@ +#!/bin/bash +THIS_PATH=`pwd` +export PYTHONPATH="" +MOD_PATH1=$THIS_PATH/../../../src/ +MOD_PATH2=$THIS_PATH/../../../src/sedacs/driver +PROXYA_FORTRAN_PATH=$THIS_PATH/../../../proxies/fortran/build/ +PROXYA_PYTHON_FILES=$THIS_PATH/../../../proxies/python/ +PROXYA_PYTHON_FOLDER=$THIS_PATH/../../../ +PROGRESS_PATH=$HOME/qmd-progress/install/lib64/ +BML_PATH=$HOME/bml/install/lib64/ +export PROXYA_FORTRAN_PATH=$PROXYA_FORTRAN_PATH +export PROXYA_PYTHON_PATH=$PROXYA_PYTHON_PATH +export PYTHONPATH=$PYTHONPATH:$MOD_PATH1:$MOD_PATH2:$PROGRESS_PATH:$BML_PATH:$PROXYA_PYTHON_FOLDER:$PROXYA_PYTHON_FILES:$PROXYA_FORTRAN_PATH +export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$PROGRESS_PATH:$BML_PATH +export PYTHONWARNINGS="ignore:Unverified HTTPS request" + +GPU_PATH=$THIS_PATH/../../../src/sedacs/gpu +echo $GPU_PATH +export PYTHONPATH=$PYTHONPATH:$GPU_PATH + diff --git a/parameters/latte/TBparam/electrons.dat b/parameters/latte/TBparam/electrons.dat index 9946312..7741f83 100644 --- a/parameters/latte/TBparam/electrons.dat +++ b/parameters/latte/TBparam/electrons.dat @@ -1,7 +1,8 @@ -Noelem= 5 +Noelem= 6 Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff -N sp 5.000000 -18.556500 -7.062500 0.000000 0.000000 14.006700 17.372900 0.000000 -0.693400 0.000000 0.000000 -O sp 6.000000 -23.937700 -9.003500 0.000000 0.000000 15.999400 11.876141 0.000000 -0.7576500 0.000000 0.000000 -H s 1.000000 -6.483500 0.000000 0.000000 0.000000 1.007900 12.054683 -2.23400 0.000000 0.000000 0.000000 -C sp 4.000000 -13.719900 -5.254100 0.000000 0.000000 12.010000 14.240811 0.000000 -0.6181000 0.000000 0.000000 -W sd 6.0 -4.05 0.0 -2.12 0.0 183.84 7.048 0.0 0.0 0.0 0.0 +S sp 6.000000 -17.120000 -7.090000 0.000000 0.000000 32.065000 8.28 0.000000 -0.427800 0.000000 0.000000 +H s 1.000000 -6.237968 0.000000 0.000000 0.000000 1.007900 13.684855 -2.23400 0.000000 0.000000 0.000000 +O sp 6.000000 -23.833752 -9.645001 0.000000 0.000000 15.999400 14.443874 0.000000 -0.757650 0.000000 0.000000 +N sp 5.000000 -18.543798 -7.862407 0.000000 0.000000 14.006700 17.053958 0.000000 -0.6934 0.000000 0.000000 +P sp 5.000000 -19.58176951 -5.66776336 0.000000 0.000000 30.973761 9.40651495 0.000000 -0.9000 0.000000 0.000000 +C sp 4.000000 -13.736556 -4.748938 0.000000 0.000000 12.010000 10.522540 0.000000 -0.618100 0.000000 0.000000 diff --git a/pyproject.toml b/pyproject.toml index 48b7776..508aef6 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -6,8 +6,8 @@ authors = [ {name = "Christian Francisco Negre", email = "christianfannegre@gmail.com"}, {name = "Joshua David Finkelstein", email = "finkeljos@gmail.com"}, {name = "Michael E. Wall", email = "mewall@lanl.gov"}, - {name = "Cheng-Han Li", email = "XXXX@lanl.gov"}, - {name = "Robert Stanton", email = "XXXX@lanl.gov"}, + {name = "Cheng-Han Li", email = "cheng-hanli@lanl.gov"}, + {name = "Robert Stanton", email = "stanton@lanl.gov"}, {name = "Anders Niklasson", email = "amn@lanl.gov"}, {name = "Maksim Kulichenko", email = "maxim@lanl.gov"}, {name = "Mehmet Cagri Kaymak", email = "mkaymak@lanl.gov"}, diff --git a/src/sedacs/driver/graph_adaptive_kernel_scf.py b/src/sedacs/driver/graph_adaptive_kernel_scf.py new file mode 100644 index 0000000..4cd3da4 --- /dev/null +++ b/src/sedacs/driver/graph_adaptive_kernel_scf.py @@ -0,0 +1,395 @@ +""" +graph_adaptive_kernel_scf.py +==================================== +Graph adaptive self-consistent charge solver with kernel + +""" + +import time +import numpy as np +from copy import deepcopy + +from sedacs.graph import add_graphs, collect_graph_from_rho, print_graph, multiply_graphs +from sedacs.graph_partition import get_coreHaloIndices, graph_partition +from sedacs.sdc_hamiltonian import get_hamiltonian +from sedacs.sdc_density_matrix import get_density_matrix +from sedacs.sdc_evals_dvals import get_evals_dvals +from sedacs.file_io import write_pdb_coordinates, write_xyz_coordinates +from sedacs.mpi import ( + collect_and_sum_matrices, + collect_and_sum_vectors_float, + collect_and_concatenate_vectors, +) +from sedacs.system import System, extract_subsystem, get_hindex +from sedacs.coulombic import get_PME_coulvs, build_coul_ham +from sedacs.charges import get_charges, collect_charges +from sedacs.evals_dvals import collect_evals, collect_dvals +from sedacs.message import status_at, error_at, warning_at +from sedacs.mixer import diis_mix, linear_mix +from sedacs.chemical_potential import get_mu +from sedacs.file_io import read_latte_tbparams +from sedacs.driver.graph_kernel_byparts import get_kernel_byParts, apply_kernel_byParts, rankN_update_byParts + +try: + from mpi4py import MPI + + is_mpi_available = True +except ModuleNotFoundError as e: + is_mpi_available = False + error_at( + "get_adaptiveSCFDM_scf", + "mpi4py not found, parallelization will not be available", + ) + raise e + +__all__ = ["get_singlePoint_charges", "get_adaptiveSCFDM"] + + +def get_singlePoint_charges( + sdc, eng, rank, numranks, comm, parts, partsCoreHalo, sy, hindex, gscf, mu=0.0 +): + """ + Get the single point charges for the full system from graph-partitioned subsystems. + This function is called from the graph adaptive SCF loop. + For each SCF iteration, it follows the following steps: + 1. For each subsystem: + a. Extract the subsystem from the full system. + b. Compute the Hamiltonian matrix for the subsystem. + c. Compute the evals and dvals from the Hamiltonian matrix for the subsystem. + 2. Collect the full evals and dvals across all subsystems. + 3. Compute the global chemical potential for the full system using the collected full evals and dvals. + 4. For each subsystem: + a. Compute the density matrix for the subsystem. + b. Compute the charges for the subsystem. + 5. Collect the full graph and charges across all subsystems. + + Parameters + ---------- + sdc : sedacs driver object + Refer to driver/init.py for detailed information. + eng : engine object + Refer to engine.py for detailed information. + rank: int + Rank of the current process in the MPI communicator. + numranks: int + Total number of processes in the MPI communicator. + comm: MPI communicator + MPI communicator for parallelization. + parts: list of lists of int + List of partitions of the full system. + partsCoreHalo: list of lists of int + List of core and halo indices for each partition. + sy: System object + Refer to system.py for detailed information. + hindex: list of int + Orbital index for each atom in the system. The orbital indices for orbital i goes from `hindex[i]` to `hindex[i+1]-1`. + gscf: int + Graph adaptive SCF iteration number. + mu: float + Chemical potential for the full system. Default is 0.0. + + Returns + ------- + fullGraphRho: 2D numpy array, dtype: float + The full graph collected from all subsystems. + fullCharges: 1D numpy array, dtype: float + The mulliken charges for the full system. + subSysOnRank: list of System objects + List of subsystem objects for each partition on the current rank. + mu: float + The chemical potential for the full system. + """ + partsPerRank = int(sdc.nparts / numranks) + partIndex1 = rank * partsPerRank + partIndex2 = (rank + 1) * partsPerRank + graphOnRank = None + chargesOnRank = None + evalsOnRank = None + dvalsOnRank = None + subSysOnRank = [] + sy.subSy_list = [None] * partsPerRank + + for partIndex in range(partIndex1, partIndex2): + numberOfCoreAtoms = len(parts[partIndex]) + subSy = System(len(partsCoreHalo[partIndex])) + sy.subSy_list[partIndex - partIndex1] = subSy + subSy.symbols = sy.symbols + tic = time.perf_counter() + subSy.coords, subSy.types = extract_subsystem( + sy.coords, sy.types, sy.symbols, partsCoreHalo[partIndex] + ) + subSy.ncores = len(parts[partIndex]) + toc = time.perf_counter() + print("Time for extract_subsystem", toc - tic, "(s)") + partFileName = "subSy" + str(rank) + "_" + str(partIndex) + ".pdb" + write_pdb_coordinates(partFileName, subSy.coords, subSy.types, subSy.symbols) + write_xyz_coordinates( + "subSy" + str(rank) + "_" + str(partIndex) + ".xyz", + subSy.coords, + subSy.types, + subSy.symbols, + ) + tic = time.perf_counter() + + # Get some electronic structure elements for the sybsystem + # This could eventually be computed in the engine if no basis set is + # provided in the SEDACS input file. + subSy.norbs, subSy.orbs, subSy.hindex, subSy.numel, subSy.znuc = get_hindex( + sdc.orbs, subSy.symbols, subSy.types, verb=True + ) + + norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian + tmpArray = np.zeros(numberOfCoreAtoms) + tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] + norbsInCore = int(np.sum(tmpArray)) + print("Number of orbitals in the core =", norbsInCore) + nocc = int(float(subSy.numel) / 2.0) # Get the total occupied orbitals + + subSy.ham, subSy.over, subSy.zmat = get_hamiltonian( + eng, + partIndex, + sdc.nparts, + norbs, + sy.latticeVectors, + subSy.coords, + subSy.types, + subSy.symbols, + verb=False, + get_overlap=True, + newsystem=True, + ) + + toc = time.perf_counter() + print("Time for get_hamiltonian", toc - tic, "(s)") + + tic = time.perf_counter() + subSy.evects, evalsInPart, dvalsInPart = get_evals_dvals( + eng, + partIndex, + sdc.nparts, + sy.latticeVectors, + subSy.coords, + subSy.types, + subSy.symbols, + subSy.ham, + sy.coulvs[partsCoreHalo[partIndex]], + nocc=nocc, + norbsInCore=norbsInCore, + mu=mu, + etemp=sdc.etemp, + verb=False, + newsystem=False, + ) + subSy.evals = evalsInPart + toc = time.perf_counter() + print("Time for get_evals_dvals", toc - tic, "(s)") + + evalsOnRank = collect_evals(evalsOnRank, evalsInPart, verb=True) + dvalsOnRank = collect_dvals(dvalsOnRank, dvalsInPart, verb=True) + + if is_mpi_available and numranks > 1: + fullEvals = collect_and_concatenate_vectors(evalsOnRank, comm) + fullDvals = collect_and_concatenate_vectors(dvalsOnRank, comm) + comm.Barrier() + else: + fullEvals = evalsOnRank + fullDvals = dvalsOnRank + # Calculate the global chemical potential from the evals and dvals collected from all subsystems + mu = get_mu( + mu, + fullEvals, + sdc.etemp, + int(sy.numel / 2), + dvals=fullDvals, + kB=8.61739e-5, + verb=True, + ) + + for partIndex in range(partIndex1, partIndex2): + numberOfCoreAtoms = len(parts[partIndex]) + subSy = sy.subSy_list[partIndex - partIndex1] + + norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian + tmpArray = np.zeros(numberOfCoreAtoms) + tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] + + norbsInCore = np.sum(tmpArray) + nocc = int(float(subSy.numel) / 2.0) # Get the total occupied orbitals + subSy.latticeVectors = sy.latticeVectors + + tic = time.perf_counter() + + rho, chargesInPart = get_density_matrix( + eng, + partIndex, + sdc.nparts, + norbs, + sy.latticeVectors, + subSy.coords, + subSy.types, + subSy.symbols, + subSy.ham, + sy.coulvs[partsCoreHalo[partIndex]], + nocc=nocc, + norbsInCore=norbsInCore, + mu=mu, + etemp=sdc.etemp, + overlap=subSy.over, + full_data=False, + verb=False, + newsystem=True, + keepmem=True, + ) + + chargesInPart = chargesInPart[: len(parts[partIndex])] +# subSy.charges = chargesInPart + + # Save the subsystems list for returning them + subSysOnRank.append(subSy) + + print("TotalCharge in part", partIndex, sum(chargesInPart)) + # print("Charges in part", chargesInPart) + + toc = time.perf_counter() + print("Time to get_densityMatrix and get_charges", toc - tic, "(s)") + # Building a graph from DMs + graphOnRank = collect_graph_from_rho( + graphOnRank, + rho, + sdc.gthresh, + sy.nats, + sdc.maxDeg, + partsCoreHalo[partIndex], + len(parts[partIndex]), + hindex, + ) + + chargesOnRank = collect_charges( + chargesOnRank, chargesInPart, parts[partIndex], sy.nats, verb=True + ) + + if is_mpi_available and numranks > 1: + fullGraphRho = collect_and_sum_matrices(graphOnRank, rank, numranks, comm) + fullCharges = collect_and_sum_vectors_float(chargesOnRank, rank, numranks, comm) + comm.Barrier() + else: + fullGraphRho = graphOnRank + fullCharges = chargesOnRank + + # print_graph(fullGraphRho) + return fullGraphRho, fullCharges, subSysOnRank, mu + + +def get_adaptive_KernelSCFDM(sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu): + fullGraph = graphNL + + # Initial guess for the excess ocupation vector. This is the negative of + # the charge! + charges = sy.charges + chargesOld = None + chargesIn = None + chargesOld = None + chargesOut = None + scfError = 1.0 + charge_iter = [charges] + # Partition the graph + parts = graph_partition( + sdc, eng, fullGraph, sdc.partitionType, sdc.nparts, sy.coords, True + ) + kernel = 0 + for gscf in range(sdc.numAdaptIter): + msg = "Graph-adaptive iteration" + str(gscf) + status_at("get_adaptiveSCFDM", msg) + njumps = 1 + partsCoreHalo = [] + numCores = [] + # print("\nCore and halos indices for every part:") + for i in range(sdc.nparts): + coreHalo, nc, nh = get_coreHaloIndices(parts[i], fullGraph, njumps) + partsCoreHalo.append(coreHalo) + numCores.append(nc) + print("core,halo size:", i, "=", nc, nh) + # print("coreHalo for part", i, "=", coreHalo) + if gscf == 0 and sum(charges == 0) != 0: + sy.coulvs = np.zeros(len(charges)) + else: + sy.coulvs, ewald_e = get_PME_coulvs( + charges, sy.hubbard_u, sy.coords, sy.types, sy.latticeVectors + ) + + chargesOld = charges + fullGraphRho, charges, subSysOnRank, mu = get_singlePoint_charges( + sdc, eng, rank, numranks, comm, parts, partsCoreHalo, sy, hindex, gscf, mu + ) + charge_iter.append(charges) + # print("Collected charges", charges) + if scfError > 0.01: + scfError, charges, chargesOld, chargesIn, chargesOut = diis_mix( + charges, chargesOld, chargesIn, chargesOut, gscf, verb=True + ) + # scfError,charges,chargesOld = linear_mix(0.25,charges,chargesOld,gscf) + # if gscf == 0: + # scfError = sy.numel + else: + #scfError = np.linalg.norm(chargesNew - charges) / np.sqrt(sy.nats) + scfError = np.linalg.norm(charges - chargesOld) / np.sqrt(sy.nats) + # scfError = np.linalg.norm(charge_iter[-1] - charge_iter[-2]) / np.sqrt(sy.nats) + if kernel == 0: + get_kernel_byParts(sdc, rank, numranks, parts, partsCoreHalo, sy, mu) + syk = deepcopy(sy) + syk.subSy_list = deepcopy(sy.subSy_list) + for i, subSy in enumerate(syk.subSy_list): + subSy.ker = deepcopy(sy.subSy_list[i].ker) + # KRes = apply_kernel_byParts( + # charges, chargesOld, sdc, rank, numranks, comm, parts, sy + # ) + # breakpoint() + kernel = 1 + else: + for i, subSy in enumerate(sy.subSy_list): + subSy.ker = deepcopy(syk.subSy_list[i].ker) + KRes = rankN_update_byParts( + charges, chargesOld, 6, sdc, rank, numranks, comm, parts, partsCoreHalo, sy, mu=mu + ) + # charges = charges - KRes + charges = chargesOld - KRes + # breakpoint() + # charges = charges - np.dot(sy.subSy_list[0].ker, g_charges - charges) + # print_graph(fullGraphRho) + + # fullGraph = add_graphs(fullGraphRho, graphNL) + fullGraph = multiply_graphs(fullGraphRho, fullGraph) + for i in range(sy.nats): + print("Charges:", i, sy.symbols[sy.types[i]], charges[i]) + print("SCF ERR =", scfError) + print("TotalCharge", sum(charges)) + + if scfError < sdc.scfTol: + status_at( + "get_adaptiveSCFDM", "SCF converged with SCF error = " + str(scfError) + ) + break + + if gscf == sdc.numAdaptIter - 1: + warning_at("get_adaptiveSCFDM", "SCF did not converged ... ") + + AtToPrint = 0 + + subSy = System(fullGraphRho[AtToPrint, 0]) + subSy.symbols = sy.symbols + subSy.coords, subSy.types = extract_subsystem( + sy.coords, + sy.types, + sy.symbols, + fullGraph[AtToPrint, 1 : fullGraph[AtToPrint, 0] + 1], + ) + + if rank == 0: + write_pdb_coordinates( + "subSyG_fin.pdb", subSy.coords, subSy.types, subSy.symbols + ) + write_xyz_coordinates( + "subSyG_fin.xyz", subSy.coords, subSy.types, subSy.symbols + ) + + return fullGraph, charges, mu, parts, partsCoreHalo, subSysOnRank diff --git a/src/sedacs/driver/graph_adaptive_scf.py b/src/sedacs/driver/graph_adaptive_scf.py index 8cf9e14..108721a 100644 --- a/src/sedacs/driver/graph_adaptive_scf.py +++ b/src/sedacs/driver/graph_adaptive_scf.py @@ -8,8 +8,9 @@ import time import numpy as np from pathlib import Path +import pickle -from sedacs.graph import add_graphs, collect_graph_from_rho, print_graph +from sedacs.graph import add_graphs, collect_graph_from_rho, print_graph, multiply_graphs from sedacs.graph_partition import get_coreHaloIndices, graph_partition from sedacs.sdc_hamiltonian import get_hamiltonian from sedacs.sdc_density_matrix import get_density_matrix @@ -142,7 +143,7 @@ def get_singlePoint_charges( print("Number of orbitals in the core =", norbsInCore) nocc = int(float(subSy.numel) / 2.0) # Get the total occupied orbitals - ham, over = get_hamiltonian( + ham, over, zmat = get_hamiltonian( eng, partIndex, sdc.nparts, @@ -160,7 +161,7 @@ def get_singlePoint_charges( print("Time for get_hamiltonian", toc - tic, "(s)") tic = time.perf_counter() - evalsInPart, dvalsInPart = get_evals_dvals( + evects, evalsInPart, dvalsInPart = get_evals_dvals( eng, partIndex, sdc.nparts, @@ -303,25 +304,15 @@ def get_adaptiveSCFDM(sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu): chargesIn = None chargesOld = None chargesOut = None - # Get the path of the current file - curr_file_path = Path(__file__) - # Get the directory of the current file - curr_dir = curr_file_path.parent - # Get the path of latte parameters - latte_param_path = curr_dir / Path( - "../../../parameters/latte/TBparam/electrons.dat" + # Partition the graph + parts = graph_partition( + sdc, eng, fullGraph, sdc.partitionType, sdc.nparts, sy.coords, True ) - latte_tbparams = read_latte_tbparams(latte_param_path) - hubbard_u = [latte_tbparams[symbol]["HubbardU"] for symbol in sy.symbols] - hubbard_u = np.array(hubbard_u)[sy.types] for gscf in range(sdc.numAdaptIter): msg = "Graph-adaptive iteration" + str(gscf) status_at("get_adaptiveSCFDM", msg) - # Partition the graph - parts = graph_partition( - sdc, eng, fullGraph, sdc.partitionType, sdc.nparts, sy.coords, True - ) - njumps = 2 + + njumps = 1 partsCoreHalo = [] numCores = [] # print("\nCore and halos indices for every part:") @@ -335,7 +326,7 @@ def get_adaptiveSCFDM(sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu): sy.coulvs = np.zeros(len(charges)) else: sy.coulvs, ewald_e = get_PME_coulvs( - charges, hubbard_u, sy.coords, sy.types, sy.latticeVectors + charges, sy.hubbard_u, sy.coords, sy.types, sy.latticeVectors ) fullGraphRho, charges, subSysOnRank, mu = get_singlePoint_charges( @@ -344,15 +335,24 @@ def get_adaptiveSCFDM(sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu): # print("Collected charges", charges) scfError, charges, chargesOld, chargesIn, chargesOut = diis_mix( - charges, chargesOld, chargesIn, chargesOut, gscf, verb=True + charges, chargesOld, chargesIn, chargesOut, gscf, verb=False ) # scfError,charges,chargesOld = linear_mix(0.25,charges,chargesOld,gscf) # if gscf == 0: # scfError = sy.numel # print_graph(fullGraphRho) - - fullGraph = add_graphs(fullGraphRho, graphNL) + # fullGraph = add_graphs(fullGraphRho, graphNL) + #fullGraph = multiply_graphs(fullGraphRho, graphNL) + fullGraph = multiply_graphs(fullGraphRho, fullGraph) + # with open('graphNL.pkl', 'wb') as f: + # pickle.dump(graphNL, f) + # with open('fullGraphRho.pkl', 'wb') as f: + # pickle.dump(fullGraphRho, f) + # with open('fullGraph.pkl', 'wb') as f: + # pickle.dump(fullGraph, f) + # if gscf == 1: + # breakpoint() for i in range(sy.nats): print("Charges:", i, sy.symbols[sy.types[i]], charges[i]) print("SCF ERR =", scfError) @@ -386,4 +386,4 @@ def get_adaptiveSCFDM(sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu): "subSyG_fin.xyz", subSy.coords, subSy.types, subSy.symbols ) - return fullGraph, charges, mu, parts, subSysOnRank + return fullGraph, charges, mu, parts, partsCoreHalo, subSysOnRank diff --git a/src/sedacs/driver/graph_adaptive_sp_energy_forces.py b/src/sedacs/driver/graph_adaptive_sp_energy_forces.py index ffcb3b3..ff7e204 100644 --- a/src/sedacs/driver/graph_adaptive_sp_energy_forces.py +++ b/src/sedacs/driver/graph_adaptive_sp_energy_forces.py @@ -8,7 +8,7 @@ import time from pathlib import Path -from sedacs.graph import add_graphs, collect_graph_from_rho, print_graph +from sedacs.graph import add_graphs, collect_graph_from_rho, print_graph, multiply_graphs from sedacs.graph_partition import get_coreHaloIndices, graph_partition from sedacs.sdc_hamiltonian import get_hamiltonian from sedacs.sdc_density_matrix import get_density_matrix @@ -110,10 +110,12 @@ def get_singlePoint_energy_forces( energyOnRank = None forcesOnRank = None subSysOnRank = [] + sy.subSy_list = [None] * partsPerRank for partIndex in range(partIndex1, partIndex2): numberOfCoreAtoms = len(parts[partIndex]) subSy = System(len(partsCoreHalo[partIndex])) + sy.subSy_list[partIndex - partIndex1] = subSy subSy.symbols = sy.symbols tic = time.perf_counter() subSy.coords, subSy.types = extract_subsystem( @@ -145,7 +147,7 @@ def get_singlePoint_energy_forces( print("Number of orbitals in the core =", norbsInCore) nocc = int(float(subSy.numel) / 2.0) # Get the total occupied orbitals - ham, over = get_hamiltonian( + subSy.ham, subSy.over, subSy.zmat = get_hamiltonian( eng, partIndex, sdc.nparts, @@ -163,7 +165,7 @@ def get_singlePoint_energy_forces( print("Time for get_hamiltonian", toc - tic, "(s)") tic = time.perf_counter() - evalsInPart, dvalsInPart = get_evals_dvals( + subSy.evects, evalsInPart, dvalsInPart = get_evals_dvals( eng, partIndex, sdc.nparts, @@ -171,7 +173,7 @@ def get_singlePoint_energy_forces( subSy.coords, subSy.types, subSy.symbols, - ham, + subSy.ham, sy.coulvs[partsCoreHalo[partIndex]], nocc=nocc, norbsInCore=norbsInCore, @@ -180,6 +182,7 @@ def get_singlePoint_energy_forces( verb=False, newsystem=False, ) + subSy.evals = evalsInPart toc = time.perf_counter() print("Time for get_evals_dvals", toc - tic, "(s)") @@ -206,24 +209,8 @@ def get_singlePoint_energy_forces( for partIndex in range(partIndex1, partIndex2): numberOfCoreAtoms = len(parts[partIndex]) - subSy = System(len(partsCoreHalo[partIndex])) - subSy.symbols = sy.symbols - tic = time.perf_counter() - subSy.coords, subSy.types = extract_subsystem( - sy.coords, sy.types, sy.symbols, partsCoreHalo[partIndex] - ) - subSy.ncores = len(parts[partIndex]) - toc = time.perf_counter() - print("Time for extract_subsystem", toc - tic, "(s)") + subSy = sy.subSy_list[partIndex - partIndex1] - tic = time.perf_counter() - - # Get some electronic structure elements for the sybsystem - # This could eventually be computed in the engine if no basis set is - # provided in the SEDACS input file. - subSy.norbs, subSy.orbs, subSy.hindex, subSy.numel, subSy.znuc = get_hindex( - sdc.orbs, subSy.symbols, subSy.types, verb=True - ) norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian tmpArray = np.zeros(numberOfCoreAtoms) tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] @@ -242,13 +229,13 @@ def get_singlePoint_energy_forces( subSy.coords, subSy.types, subSy.symbols, - ham, + subSy.ham, sy.coulvs[partsCoreHalo[partIndex]], nocc=nocc, norbsInCore=norbsInCore, mu=mu, etemp=sdc.etemp, - overlap=over, + overlap=subSy.over, full_data=False, verb=False, newsystem=True, @@ -264,7 +251,7 @@ def get_singlePoint_energy_forces( subSy.coords, subSy.types, subSy.symbols, - ham, + subSy.ham, sy.coulvs[partsCoreHalo[partIndex]], nocc=nocc, norbsInCore=norbsInCore, @@ -334,41 +321,29 @@ def get_singlePoint_energy_forces( def get_adaptive_sp_energy_forces( - sdc, eng, comm, rank, numranks, sy, hindex, graphNL, mu, shadow_md=True + sdc, eng, comm, rank, numranks, sy, parts, partsCoreHalo, hindex, graphNL, mu, shadow_md=True ): fullGraph = graphNL charges = sy.charges - # Get the path of the current file - curr_file_path = Path(__file__) - # Get the directory of the current file - curr_dir = curr_file_path.parent - # Get the path of latte parameters - latte_param_path = curr_dir / Path( - "../../../parameters/latte/TBparam/electrons.dat" - ) - latte_tbparams = read_latte_tbparams(latte_param_path) - hubbard_u = [latte_tbparams[symbol]["HubbardU"] for symbol in sy.symbols] - hubbard_u = np.array(hubbard_u)[sy.types] # Partition the graph - parts = graph_partition( - sdc, eng, fullGraph, sdc.partitionType, sdc.nparts, sy.coords, True - ) - njumps = 2 - partsCoreHalo = [] - numCores = [] - - # print("\nCore and halos indices for every part:") - for i in range(sdc.nparts): - coreHalo, nc, nh = get_coreHaloIndices(parts[i], fullGraph, njumps) - partsCoreHalo.append(coreHalo) - numCores.append(nc) - print("core,halo size:", i, "=", nc, nh) +# parts = graph_partition( +# sdc, eng, fullGraph, sdc.partitionType, sdc.nparts, sy.coords, True +# ) + # njumps = 1 + # partsCoreHalo = [] + # numCores = [] + # # print("\nCore and halos indices for every part:") + # for i in range(sdc.nparts): + # coreHalo, nc, nh = get_coreHaloIndices(parts[i], fullGraph, njumps) + # partsCoreHalo.append(coreHalo) + # numCores.append(nc) + # print("core,halo size:", i, "=", nc, nh) # print("coreHalo for part", i, "=", coreHalo) sy.coulvs, ecoul, fcoul = get_PME_coulvs( charges, - hubbard_u, + sy.hubbard_u, sy.coords, sy.types, sy.latticeVectors, @@ -382,10 +357,12 @@ def get_adaptive_sp_energy_forces( ) if shadow_md: fcoul = ((2 * charges - sy.charges) / sy.charges)[:, None] * fcoul + energy = energy - ecoul forces = forces + fcoul - fullGraph = add_graphs(fullGraphRho, graphNL) + # fullGraph = add_graphs(fullGraphRho, graphNL) + fullGraph = multiply_graphs(fullGraphRho, fullGraph) AtToPrint = 0 @@ -405,4 +382,4 @@ def get_adaptive_sp_energy_forces( "subSyG_fin.xyz", subSy.coords, subSy.types, subSy.symbols ) - return fullGraph, charges, energy, forces, mu, parts, subSysOnRank + return fullGraph, charges, energy, forces, mu, parts, partsCoreHalo, subSysOnRank diff --git a/src/sedacs/driver/graph_kernel_byparts.py b/src/sedacs/driver/graph_kernel_byparts.py new file mode 100644 index 0000000..37942f4 --- /dev/null +++ b/src/sedacs/driver/graph_kernel_byparts.py @@ -0,0 +1,592 @@ +""" +graph_kernel_byparts.py +==================================== +Utility functions for computing the kernel preconditioner + +""" + +import time +import numpy as np +from scipy.linalg import inv +from pathlib import Path + +from sedacs.graph import add_graphs, collect_graph_from_rho, print_graph +from sedacs.graph_partition import get_coreHaloIndices, graph_partition +from sedacs.sdc_hamiltonian import get_hamiltonian +from sedacs.sdc_density_matrix import get_density_matrix +from sedacs.sdc_evals_dvals import get_evals_dvals +from sedacs.file_io import write_pdb_coordinates, write_xyz_coordinates +from sedacs.mpi import ( + collect_and_sum_matrices, + collect_and_sum_vectors_float, + collect_and_concatenate_vectors, + collect_and_sum_matrices_float, + collect_and_sum_vectors_int, +) +from sedacs.system import System, extract_subsystem, get_hindex +from sedacs.coulombic import get_PME_coulvs, build_coul_ham +from sedacs.charges import get_charges, collect_charges +from sedacs.evals_dvals import collect_evals, collect_dvals +from sedacs.message import status_at, error_at, warning_at +from sedacs.mixer import diis_mix, linear_mix +from sedacs.chemical_potential import get_mu +from sedacs.file_io import read_latte_tbparams + +try: + from mpi4py import MPI + + is_mpi_available = True +except ModuleNotFoundError as e: + is_mpi_available = False + error_at( + "get_adaptiveSCFDM_scf", + "mpi4py not found, parallelization will not be available", + ) + raise e + +__all__ = ["get_kernel_byParts", "Canon_Response_dPdMu", "apply_kernel_byParts"] + + +def get_kernel_byParts( + sdc, rank, numranks, parts, partsCoreHalo, sy, mu=0.0 +): + """ + Compute the kernel preconditioner for each subsystem in parallel with MPI support. + + Parameters + ---------- + sdc : sedacs driver object + Refer to driver/init.py for detailed information. + rank: int + Rank of the current process in the MPI communicator. + numranks: int + Total number of processes in the MPI communicator. + parts: list of lists of int + List of partitions of the full system. + partsCoreHalo: list of lists of int + List of core and halo indices for each partition. + sy: System object + Refer to system.py for detailed information. + mu: float + Chemical potential for the full system. Default is 0.0. + + Returns + ------- + None + """ + # Get the partition indices for the current MPI rank + partsPerRank = int(sdc.nparts / numranks) + partIndex1 = rank * partsPerRank + partIndex2 = (rank + 1) * partsPerRank + # Initialize charge pertubation vector + chargePertVect = np.zeros(sy.nats) + # Loop over all partitions in the current MPI rank + for partIndex in range(partIndex1, partIndex2): + # Get the number of atoms in the core region for the current part + numberOfCoreAtoms = len(parts[partIndex]) + # Get the subsystem for the current part + subSy = sy.subSy_list[partIndex - partIndex1] + # Get the number of orbitals in the subsystem + norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian + # Get the number of orbitals in the core region + tmpArray = np.zeros(numberOfCoreAtoms) + tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] + norbsInCore = int(np.sum(tmpArray)) + print("Number of orbitals in the core =", norbsInCore) + # Initialize Kernel preconditioner + subSy.ker = np.zeros((numberOfCoreAtoms, numberOfCoreAtoms)) + # Initialize Jacobian matrix + Jacobian = np.zeros((numberOfCoreAtoms, numberOfCoreAtoms)) + # Iterate through all atoms in the core region + for i in range(numberOfCoreAtoms): + # Set the charge perturbation vector to zeros each time before starting each iteration + chargePertVect[:] = 0.0 + # Get the index of the atom in the full system and set the corresponding charge to 1.0 + atom_index = parts[partIndex][i] + chargePertVect[atom_index] = 1.0 + # Compute the Coulomb potential from charge perturbation vector + # Note that the Hubbard U correction is included in the computed Coulomb potential + coulvs, ewald_e = get_PME_coulvs( + chargePertVect, sy.hubbard_u, sy.coords, sy.types, sy.latticeVectors + ) + # Get the Coulomb potential and charges for the Core+Halo part + coulvsInPart = coulvs[partsCoreHalo[partIndex]] + # Build the Hamiltonian from Coulomb potential and charges from charge perturbation + H_dq_v = np.zeros((norbs, norbs)) + + for j in range(subSy.nats): + start = subSy.hindex[j] + end = subSy.hindex[j + 1] + H_dq_v[start:end, start:end] = np.diag(coulvsInPart[j] * np.ones(end - start)) + + H_dq_v = 0.5 * (np.matmul(subSy.over, H_dq_v) + np.matmul(H_dq_v, subSy.over)) + + # Precompute ZQ and (ZQ)^t for the forward and backward transform + ZQ = np.matmul(subSy.zmat, subSy.evects) + ZQ_T = ZQ.T + + # H1 = Q'Z'*H_dq_v*ZQ Forward transform + X = np.matmul(ZQ_T, H_dq_v) + H1 = np.matmul(X, ZQ) + + # Compute canonical quantum perturbation + dPdMu, P1 = Canon_Response_dPdMu(H1, sdc.etemp, subSy.evals, mu, 12) + + # Initialize dPdMuAO matrix with diagonal elements from dPdMu + dPdMuAO = np.zeros((norbs, norbs)) + dPdMuAO[np.diag_indices_from(dPdMuAO)] = dPdMu + + # Transform P1 back to the nonortho-canonical basis set. + X = np.matmul(ZQ, P1) + P1 = np.matmul(X, ZQ_T) + # Multiply P1 with the overlap matrix + p1S = np.matmul(P1, subSy.over) + # Transform dPdMu back to the nonortho-canonical basis set + X = np.matmul(ZQ, dPdMuAO) + dPdMuAO = np.matmul(X, ZQ_T) + # Multiply dPdMuAO with the overlap matrix + dPdMuAOS = np.matmul(dPdMuAO, subSy.over) + # Get the diagonal elements of dPdMuAO and p1S only from the core region + dPdMuAO_dia = np.diag(dPdMuAOS) + p1_dia = np.diag(p1S) + trP1 = np.sum(p1_dia[0:norbsInCore]) + trdPdMuAO = np.sum(dPdMuAO_dia[0:norbsInCore]) + # Compute the chemical potential + mu1 = -trP1 / trdPdMuAO if abs(trdPdMuAO) > 1e-12 else 0.0 + # Adjust P1 with the repsonse to get the density matrix + ptrho = 2 * (P1 + mu1 * dPdMuAO) + ptrho = np.matmul(ptrho, subSy.over) + # Get charges from the density matrix + fullDiag = np.diag(ptrho) + pt_charges = np.zeros(subSy.nats) + + for j in range(subSy.nats): + pt_charges[j] = 0.0 + for jj in range(subSy.hindex[j], subSy.hindex[j + 1]): + pt_charges[j] = pt_charges[j] + fullDiag[jj] + + # Compute the Jacobian matrix + for j in range(numberOfCoreAtoms): + val = pt_charges[j] + if i == j: + val -= 1.0 + Jacobian[j, i] = val + + # Matrix inversion using SciPy + # ipiv = lu_factor(Jacobian) + # subSy.ker[:,:] = lu_solve(ipiv, np.eye(numberOfCoreAtoms)) + subSy.ker[:,:] = inv(Jacobian) + # Rescale summation of each column of the sub kernel to -1 for maintaining charge neutrality + subSy.ker = subSy.ker / subSy.ker.sum(axis=0)[None, :] * -1 + + +def Canon_Response_dPdMu(H1, etemp, evals, mu, m): + """ + Compute the canonical quantum perturbation and its derivative with respect to the chemical potential. + + Parameters + ---------- + H1 : 2D numpy array, dtype: float + The Hamiltonian matrix in the ortho-eigen basis. + etemp : float + The electronic temperature in Kelvin. + evals : 1D numpy array, dtype: float + The eigenvalues of the Hamiltonian matrix, H0. + mu : float + Chemical potential for the full system. + m : int + The number of recursion steps. + + Returns + ------- + dPdMu : 1D numpy array, dtype: float + The derivative of the density matrix with respect to the chemical potential. + P1 : 2D numpy array, dtype: float + The canonical quantum perturbation. + """ + kB = 8.61739e-5 # (eV/K) + h_0 = evals # Diagonal Hamiltonian H0 respresented in the eigenbasis Q + beta = 1.0 / (kB * etemp) + cnst = beta / (1.0 * 2**(m+2)) # Scaling constant + p_0 = 0.5 - cnst * (h_0 - mu) + P1 = -cnst * H1 + # Loop over m recursion steps + for i in range(m): + # Compute denominators for broadcasting + denom_j = 2.0 * p_0 * (p_0 - 1.0) + 1.0 # shape (HDIM,) + denom_k = 2.0 * p_0 * (p_0 - 1.0) + 1.0 # shape (HDIM,) + + # Broadcast p_0 vectors to 2D + p0_j = p_0[:, np.newaxis] # shape (HDIM, 1) + p0_k = p_0[np.newaxis, :] # shape (1, HDIM) + + denom_j_2D = denom_j[:, np.newaxis] # shape (HDIM, 1) + denom_k_2D = denom_k[np.newaxis, :] # shape (1, HDIM) + + # Compute updated P1 + factor = 1.0 / denom_j_2D # shape (HDIM, 1) + correction = 2.0 * (P1 - (p0_j + p0_k) * P1) * (1.0 / denom_k_2D) * (p0_k ** 2) + P1 = factor * ((p0_j + p0_k) * P1 + correction) + + # Update p_0 + p_0 = (1.0 / (2.0 * (p_0 * p_0 - p_0) + 1.0)) * (p_0 * p_0) + + dPdMu = beta * p_0 * (1.0 - p_0) + + return dPdMu, P1 + + +def apply_kernel_byParts(q_n, n, sdc, rank, numranks, comm, parts, sy): + """ + Apply the kernel preconditioner to the residuals between q[n] and n for each subsystem. + + Parameters + ---------- + q_n : 1D numpy array, dtype: float + The charge vector q[n] for the full system. + n : 1D numpy array, dtype: float + The charge vector n for the full system. + sdc : sedacs driver object + Refer to driver/init.py for detailed information. + rank: int + Rank of the current process in the MPI communicator. + numranks: int + Total number of processes in the MPI communicator. + comm: MPI communicator + The MPI communicator object. + parts: list of lists of int + List of partitions of the full system. + sy: System object + Refer to system.py for detailed information. + + Returns + ------- + KK0Res : 1D numpy array, dtype: float + The kernel preconditioner applied to the residuals between q[n] and n for each subsystem. + """ + # Get the partition indices for the current MPI rank + partsPerRank = int(sdc.nparts / numranks) + partIndex1 = rank * partsPerRank + partIndex2 = (rank + 1) * partsPerRank + # Initialize KK0ResOnRank as None + KK0ResOnRank = None + # Loop over all partitions in the current MPI rank + for partIndex in range(partIndex1, partIndex2): + # Get the number of atoms in the core region for the current part + numberOfCoreAtoms = len(parts[partIndex]) + # Get the subsystem for the current part + subSy = sy.subSy_list[partIndex - partIndex1] + # Retrieve q[n] and n charge vectors for current part + n_InPart = n[parts[partIndex]] + q_n_InPart = q_n[parts[partIndex]] + # Initialize KK0ResInPart as a zero vector + KK0ResInPart = np.zeros(numberOfCoreAtoms) + # Compute the kernel preconditioner applied to the residuals and store it in KK0ResInPart + KK0ResInPart[0:numberOfCoreAtoms] = np.dot(subSy.ker, (q_n_InPart - n_InPart)) + # Expand KK0ResInPart into KK0ResOnRank + KK0ResOnRank = collect_charges( + KK0ResOnRank, KK0ResInPart, parts[partIndex], sy.nats, verb=True + ) + # If MPI is available and there are multiple ranks, collect and sum the KK0ResOnRank vector + if is_mpi_available and numranks > 1: + KK0Res = collect_and_sum_vectors_float(KK0ResOnRank, rank, numranks, comm) + comm.Barrier() + else: + KK0Res = KK0ResOnRank + + return KK0Res + + + +def rankN_update_byParts( + q_n, n, maxRanks, sdc, rank, numranks, comm, parts, partsCoreHalo, sy, mu=0.0 +): + """ + Perform the rank-N update for the kernel preconditioner and apply it to the residuals. + + Parameters + ---------- + q_n : 1D numpy array, dtype: float + The charge vector q[n] for the full system. + n : 1D numpy array, dtype: float + The charge vector n for the full system. + maxRanks : int + The maximum number of rank updates. + sdc : sedacs driver object + Refer to driver/init.py for detailed information. + rank: int + Rank of the current process in the MPI communicator. + numranks: int + Total number of processes in the MPI communicator. + comm: MPI communicator + The MPI communicator object. + parts: list of lists of int + List of partitions of the full system. + partsCoreHalo: list of lists of int + List of core and halo indices for each partition. + sy: System object + Refer to system.py for detailed information. + mu: float + Chemical potential for the full system. Default is 0.0. + + Returns + ------- + KK0Res : 1D numpy array, dtype: float + The kernel preconditioner applied to the preconditioned residuals between q[n] and n for each subsystem. + """ + # Get the partition indices for the current MPI rank + partsPerRank = int(sdc.nparts / numranks) + partIndex1 = rank * partsPerRank + partIndex2 = (rank + 1) * partsPerRank + # Initialize the preconditioned residual vector K0ResOnRank as None + K0ResOnRank = np.zeros(sy.nats) + # Get the maximum number of atoms in the core region among all parts in the present MPI rank + maxCoresAmongParts = np.zeros(numranks, dtype=int) + for partIndex in range(partIndex1, partIndex2): + numberOfCoreAtoms = len(parts[partIndex]) + maxCoresAmongParts[rank] = max(maxCoresAmongParts[rank], numberOfCoreAtoms) + # Initialize K0ResPart to store the preconditioned residuals for each part + K0ResPart = np.zeros((maxCoresAmongParts[rank], partsPerRank)) + # Loop over all partitions in the current MPI rank + for partIndex in range(partIndex1, partIndex2): + # Get the number of atoms in the core region for the current part + numberOfCoreAtoms = len(parts[partIndex]) + # Get the subsystem for the current part + subSy = sy.subSy_list[partIndex - partIndex1] + # Get the number of atoms in the core+halo region for the current part + norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian + # Get the number of orbitals in the core region + tmpArray = np.zeros(numberOfCoreAtoms) + tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] + norbsInCore = int(np.sum(tmpArray)) + print("Number of orbitals in the core =", norbsInCore) + # Retrieve q[n] and n charge vectors for current part + q_nInPart = q_n[parts[partIndex]] + nInPart = n[parts[partIndex]] + # Calculate K0Res which is the product of the Preconditioner K with the residue q(n) - n + K0ResPart[0:numberOfCoreAtoms, partIndex - partIndex1] = np.matmul(subSy.ker, (q_nInPart - nInPart)) + # Expand K0resPart into K0Res + K0ResOnRank[parts[partIndex]] = K0ResPart[0:numberOfCoreAtoms, partIndex - partIndex1] + # If MPI is available and there are multiple ranks, collect and sum the K0ResOnRank vector + if is_mpi_available and numranks > 1: + K0Res = collect_and_sum_vectors_float(K0ResOnRank, rank, numranks, comm) + maxCoresAmongPartsAndRanks = collect_and_sum_vectors_int(maxCoresAmongParts, rank, numranks, comm) + comm.Barrier() + else: + K0Res = K0ResOnRank + maxCoresAmongPartsAndRanks = maxCoresAmongParts + + # Get the maximum number of atoms in the core region among all parts in all ranks + maxCoresAmongPartsAndRanks = int(max(maxCoresAmongPartsAndRanks)) + # Initialize directional derivatives (dr) from the preconditioned residuals + dr = np.zeros(sy.nats) + dr[:] = K0Res[:] + # Initial arrays for the rank updates + vi = np.zeros((sy.nats, maxRanks)) + dr_save = np.zeros((sy.nats, maxRanks)) + v_core_i = np.zeros((maxCoresAmongPartsAndRanks, partsPerRank, maxRanks)) + c_i = np.zeros(maxRanks) + ff = np.zeros((maxCoresAmongPartsAndRanks, partsPerRank, maxRanks)) + irank = -1 + # Here we enter the loop for the rank updates (do not confuse with MPI rank) + # for irank in range(maxRanks): + error = 1.0 + mRank = maxRanks + while irank < mRank - 1 and error > 1e-6: + irank = irank + 1 + # Construct Krylov subspace vector from previous directional derivative + vi[:, irank] = dr / np.linalg.norm(dr) + # Gram-Schmidt orthogonalization + if irank > 0: + for kk in range(irank): + vi[:, irank] = vi[:, irank] - np.dot(vi[:, irank], vi[:, kk]) * vi[:, kk] + # Normalize the vector + vi[:, irank] = vi[:, irank] / np.linalg.norm(vi[:, irank]) + + # Get the charge perturbation vector + chargePertVect = vi[:, irank] + # Get the Coulomb potential from charge perturbation vector + # Note that the Hubbard U correction is included in the computed Coulomb potential + coulvs, ewald_e = get_PME_coulvs( + chargePertVect, sy.hubbard_u, sy.coords, sy.types, sy.latticeVectors + ) + # Initialize the core part of the charge response (q1, dqdmu) by the derivative of subsystem + # density matrix with respect to perturbation parameter (lambda) and chemical potential (mu). + q1 = np.zeros((maxCoresAmongPartsAndRanks, partsPerRank)) + dqdmu = np.zeros((maxCoresAmongPartsAndRanks, partsPerRank)) + # Initialize the variables to sum up the partial traces + trP1 = np.zeros(1); trdPdMu = np.zeros(1) + for partIndex in range(partIndex1, partIndex2): + numberofCoreHaloAtoms = len(partsCoreHalo[partIndex]) + numberOfCoreAtoms = len(parts[partIndex]) + subSy = sy.subSy_list[partIndex - partIndex1] + assert numberofCoreHaloAtoms == subSy.nats, "Number of atoms in the core+halo region should be equal to the number of atoms in the subsystem" + norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian + # tmpArray = np.zeros(numberOfCoreAtoms) + # tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] + # norbsInCore = int(np.sum(tmpArray)) + # print("Number of orbitals in the core =", norbsInCore) + + # Get the Coulomb potential and charges for the Core+Halo part + coulvsInPart = coulvs[partsCoreHalo[partIndex]] + # Extract the perturbation over the core part only + v_core_i[0:numberOfCoreAtoms, partIndex - partIndex1, irank] = vi[parts[partIndex], irank] + + # Build the Hamiltonian from Coulomb potential and charges from charge perturbation + H_dq_v = np.zeros((norbs, norbs)) + + for j in range(subSy.nats): + start = subSy.hindex[j] + end = subSy.hindex[j + 1] + H_dq_v[start:end, start:end] = np.diag(coulvsInPart[j] * np.ones(end - start)) + + H_dq_v = 0.5 * (np.matmul(subSy.over, H_dq_v) + np.matmul(H_dq_v, subSy.over)) + + # H1 = Q'Z'*H_dq_v*ZQ Forward transform + # Compute transformations ZQ and (ZQ)^t transformation that takes from the canonical nonorthogonal + # to the orthogonal eigenbasis. + ZQ = np.matmul(subSy.zmat, subSy.evects) + ZQ_T = ZQ.T + # Take H1 to the ortho-eigen basis set. + X = np.matmul(ZQ_T, H_dq_v) + H1 = np.matmul(X, ZQ) + # Construct the "bare" response P1 and the derivative with respect to the + # chemical potential (dPdMu). Everything in the ortho-eigen basis set + dPdMu, P1 = Canon_Response_dPdMu(H1, sdc.etemp, subSy.evals, mu, 12) + # Transform P1 back to the nonortho-canonical basis set. + X = np.matmul(ZQ, P1) + P1 = np.matmul(X, ZQ_T) + # Convert dPdMu to matrix + dPdMuAO = np.zeros((norbs, norbs)) + dPdMuAO[np.diag_indices_from(dPdMuAO)] = dPdMu + # Transform dPdMu back to the nonortho-canonical basis set + X = np.matmul(ZQ, dPdMuAO) + dPdMuAO = np.matmul(X, ZQ_T) + # Here we compute the charges response (q1) from P1 and we store it on + # a vector q1 that stores all the previous q1s from past iranks iterations + # We also compute the partial trace contribution (trP1) from this mpi + # execution and the current part (partIndex). + P1 = 2 * P1 + ptrho = np.matmul(P1, subSy.over) + fullDiag = np.diag(ptrho) + pt_charges = np.zeros(numberofCoreHaloAtoms) + + for j in range(numberofCoreHaloAtoms): + pt_charges[j] = 0.0 + for jj in range(subSy.hindex[j], subSy.hindex[j + 1]): + pt_charges[j] = pt_charges[j] + fullDiag[jj] + # Collect the charge response from the core region + q1[:numberOfCoreAtoms, partIndex - partIndex1] = pt_charges[:numberOfCoreAtoms] + # Add up the partial trace contribution from the core region + trP1 = trP1 + np.sum(pt_charges[:numberOfCoreAtoms]) + + # Here we compute the charges response (dqdmu) from dPdMu and we store + # them on a matrix dqdmu that stores all the previous dqdmus from past + # irank iterations. + # We also compute the partial trace contribution (trdPdMu) from this node + # and the current part (partIndex). + dPdMuAO = 2 * dPdMuAO + ptrho = np.matmul(dPdMuAO, subSy.over) + fullDiag = np.diag(ptrho) + pt_charges = np.zeros(numberofCoreHaloAtoms) + + for j in range(numberofCoreHaloAtoms): + pt_charges[j] = 0.0 + for jj in range(subSy.hindex[j], subSy.hindex[j + 1]): + pt_charges[j] = pt_charges[j] + fullDiag[jj] + # Collect the charge response from the core region + dqdmu[:numberOfCoreAtoms, partIndex - partIndex1] = pt_charges[:numberOfCoreAtoms] + # Add up the partial trace contribution from the core region + trdPdMu = trdPdMu + np.sum(pt_charges[:numberOfCoreAtoms]) + # If MPI is available and there are multiple ranks, collect and sum the partial traces + if is_mpi_available and numranks > 1: + trP1 = collect_and_sum_vectors_float(trP1, rank, numranks, comm) + trdPdMu = collect_and_sum_vectors_float(trdPdMu, rank, numranks, comm) + comm.Barrier() + # Compute the response to the chemical potential (mu1) and adjust q1 + mu1_Global = - trP1 / trdPdMu if abs(trdPdMu) > 1e-12 else 0.0 + q1 = q1 + mu1_Global * dqdmu + # Initialize f to store directional derivatives of the residual function + f = np.zeros(maxCoresAmongPartsAndRanks) + # Initialize dr to store the preconditioned directional derivatives + dr[:] = 0.0 + c_i_temp = np.zeros(1) + # Loop over all partitions in the current MPI rank + for partIndex in range(partIndex1, partIndex2): + # Get the number of atoms in the core region for the current part + numberOfCoreAtoms = len(parts[partIndex]) + # Get the subsystem object for the current part + subSy = sy.subSy_list[partIndex - partIndex1] + # Get the number of orbitals in the subsystem + # norbs = subSy.norbs # We have as many orbitals as columns in the Hamiltonian + # tmpArray = np.zeros(numberOfCoreAtoms) + # tmpArray[:] = subSy.orbs[subSy.types[0:numberOfCoreAtoms]] + # # # Get the number of orbitals in the core region + # norbsInCore = int(np.sum(tmpArray)) + # print("Number of orbitals in the core =", norbsInCore) + assert numberOfCoreAtoms == subSy.ker.shape[0], "Number of atoms in the core should be equal to the number of atoms in the kernel" + # Compute the directional derivative of the residual function and store it in f + f[0:numberOfCoreAtoms] = q1[0:numberOfCoreAtoms, partIndex - partIndex1] - v_core_i[0:numberOfCoreAtoms, partIndex - partIndex1, irank] + # Compute the preconditioned directional derivative of the residual function + ff[0:numberOfCoreAtoms, partIndex - partIndex1, irank] = np.matmul(subSy.ker, f[0:numberOfCoreAtoms]) + # Preconiditioned Krylov subspace approximation + # c_i[irank] = c_i[irank] + np.dot(ff[0:numberOfCoreAtoms, partIndex - partIndex1, irank], K0ResPart[0:numberOfCoreAtoms, partIndex - partIndex1]) + c_i_temp = c_i_temp + np.dot(ff[0:numberOfCoreAtoms, partIndex - partIndex1, irank], K0ResPart[0:numberOfCoreAtoms, partIndex - partIndex1]) + # Save the preconditioned directional derivative of the residual function for getting the resolution of identity + dr[parts[partIndex]] = ff[0:numberOfCoreAtoms, partIndex - partIndex1, irank] + # If MPI is available and there are multiple ranks, collect and sum the preconditioned directional derivative + if is_mpi_available and numranks > 1: + dr = collect_and_sum_vectors_float(dr, rank, numranks, comm) + comm.Barrier() + # Save dr for the current rank update + dr_save[:, irank] = dr + + maxRanks = irank + 1 + # If MPI is available and there are multiple ranks, collect and sum the preconditioned Krylov subspace approximation + if is_mpi_available and numranks > 1: + # c_i = collect_and_sum_vectors_float(c_i, rank, numranks, comm) + c_i_temp = collect_and_sum_vectors_float(c_i_temp, rank, numranks, comm) + comm.Barrier() + c_i[irank] = c_i_temp + # Compute elements of the overlap matrix + auxVect = np.zeros(maxRanks * maxRanks) + for i in range(maxRanks): + for j in range(maxRanks): + for k in range(partsPerRank): + auxVect[i * maxRanks + j] = auxVect[i * maxRanks + j] + np.dot(ff[:, k, i], ff[:, k, j]) + # auxVect[:] = np.einsum('api,apj->ij', ff, ff).reshape(-1) # This is the vectorized version for the code above + # If MPI is available and there are multiple ranks, collect and sum the elements of the overlap matrix + if is_mpi_available and numranks > 1: + auxVect = collect_and_sum_vectors_float(auxVect, rank, numranks, comm) + comm.Barrier() + # Reshape the auxVect to get the overlap matrix + oij = np.zeros((maxRanks, maxRanks)) + mMat = np.zeros((maxRanks, maxRanks)) + # for i in range(maxRanks): + # for j in range(maxRanks): + # oij[i, j] = auxVect[i * maxRanks + j] + oij[:, :] = auxVect.reshape((maxRanks, maxRanks)) # This is the vectorized version for the code above + # Compute the inverse of the overlap matrix + mMat[:,:] = inv(oij) + # Compute the resolution of identity + KK0Res = np.zeros(sy.nats) + IdK0Res = np.zeros(sy.nats) + for i in range(maxRanks): + for j in range(maxRanks): + KK0Res = KK0Res + vi[:, i] * mMat[i, j] * c_i[j] + IdK0Res = IdK0Res + dr_save[:, i] * mMat[i, j] * c_i[j] + # The following is the vectorized version for the code above + # KK0Res[:] = np.einsum('ni,ij,j->n', vi, mMat, c_i) + # IdK0Res[:] = np.einsum('ni,ij,j->n', dr_save, mMat, c_i) + + error = np.linalg.norm(K0Res - IdK0Res) / np.linalg.norm(K0Res) + if rank == 0: + print("Error Rank-Update", error, irank, "\n") + # print("Error Rank-Update", error, maxRanks, "\n") + + + return KK0Res + + + + diff --git a/src/sedacs/interface_modules.py b/src/sedacs/interface_modules.py index ea36f62..f95911c 100644 --- a/src/sedacs/interface_modules.py +++ b/src/sedacs/interface_modules.py @@ -38,8 +38,11 @@ # TODO These proxies should at some point probably be more properly # integrated into the code. try: + # from proxies.python.hamiltonian import get_hamiltonian_proxy + # from proxies.python.density_matrix import get_density_matrix_proxy from proxies.python.first_level import get_hamiltonian_proxy from proxies.python.first_level import get_density_matrix_proxy + # from proxies.python.evals_dvals import get_evals_dvals_proxy import inspect print(inspect.getfile(get_density_matrix_proxy))